From ea9c1002fed3261274eeac0769b165a2f27fcea2 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 11 Oct 2019 17:51:19 -0600
Subject: [PATCH 001/585] Created placeholders for ComputeGrid and
 ComputeSNAGrid classes

---
 src/compute_grid.cpp     | 186 ++++++++++++++++++++++++++
 src/compute_grid.h       |  69 ++++++++++
 src/compute_sna_grid.cpp | 277 +++++++++++++++++++++++++++++++++++++++
 src/compute_sna_grid.h   |  75 +++++++++++
 4 files changed, 607 insertions(+)
 create mode 100644 src/compute_grid.cpp
 create mode 100644 src/compute_grid.h
 create mode 100644 src/compute_sna_grid.cpp
 create mode 100644 src/compute_sna_grid.h

diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
new file mode 100644
index 0000000000..c67d72160b
--- /dev/null
+++ b/src/compute_grid.cpp
@@ -0,0 +1,186 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_grid.h"
+#include <mpi.h>
+#include <cstring>
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{ONCE,NFREQ,EVERY};
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg),
+  idchunk(NULL), masstotal(NULL), massproc(NULL), com(NULL), comall(NULL)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute com/chunk command");
+
+  array_flag = 1;
+  size_array_cols = 3;
+  size_array_rows = 0;
+  size_array_rows_variable = 1;
+  extarray = 0;
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[3]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[3]);
+
+  init();
+
+  // chunk-based data
+
+  nchunk = 1;
+  maxchunk = 0;
+  allocate();
+
+  firstflag = massneed = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGrid::~ComputeGrid()
+{
+  delete [] idchunk;
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGrid::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute com/chunk does not use chunk/atom compute");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGrid::setup()
+{
+  // one-time calculation of per-chunk mass
+  // done in setup, so that ComputeChunkAtom::setup() is already called
+
+  if (firstflag && cchunk->idsflag == ONCE) {
+    compute_array();
+    firstflag = massneed = 0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGrid::compute_array()
+{
+  int index;
+  double massone;
+  double unwrap[3];
+
+  invoked_array = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++)
+    com[i][0] = com[i][1] = com[i][2] = 0.0;
+  if (massneed)
+    for (int i = 0; i < nchunk; i++) massproc[i] = 0.0;
+
+  // compute COM for each chunk
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      domain->unmap(x[i],image[i],unwrap);
+      com[index][0] += unwrap[0] * massone;
+      com[index][1] += unwrap[1] * massone;
+      com[index][2] += unwrap[2] * massone;
+      if (massneed) massproc[index] += massone;
+    }
+
+  MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
+  if (massneed)
+    MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++) {
+    if (masstotal[i] > 0.0) {
+      comall[i][0] /= masstotal[i];
+      comall[i][1] /= masstotal[i];
+      comall[i][2] /= masstotal[i];
+    } else comall[i][0] = comall[i][1] = comall[i][2] = 0.0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputeGrid::allocate()
+{
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  maxchunk = nchunk;
+  memory->create(massproc,maxchunk,"com/chunk:massproc");
+  memory->create(masstotal,maxchunk,"com/chunk:masstotal");
+  memory->create(com,maxchunk,3,"com/chunk:com");
+  memory->create(comall,maxchunk,3,"com/chunk:comall");
+  array = comall;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeGrid::memory_usage()
+{
+  double bytes = (bigint) maxchunk * 2 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_grid.h b/src/compute_grid.h
new file mode 100644
index 0000000000..cece7050de
--- /dev/null
+++ b/src/compute_grid.h
@@ -0,0 +1,69 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(grid,ComputeGrid)
+
+#else
+
+#ifndef LMP_COMPUTE_GRID_H
+#define LMP_COMPUTE_GRID_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeGrid : public Compute {
+ public:
+  char *idchunk;              // fields accessed by other classes
+  double *masstotal;
+
+  ComputeGrid(class LAMMPS *, int, char **);
+  ~ComputeGrid();
+  void init();
+  void setup();
+  void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
+  double memory_usage();
+
+ private:
+  int nchunk,maxchunk;
+  int firstflag,massneed;
+
+  double *massproc;
+  double **com,**comall;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/compute_sna_grid.cpp b/src/compute_sna_grid.cpp
new file mode 100644
index 0000000000..58f7e9fc38
--- /dev/null
+++ b/src/compute_sna_grid.cpp
@@ -0,0 +1,277 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_sna_grid.h"
+#include <cstring>
+#include <cstdlib>
+#include "sna.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "pair.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg), cutsq(NULL), list(NULL), sna(NULL),
+  radelem(NULL), wjelem(NULL)
+{
+  double rmin0, rfac0;
+  int twojmax, switchflag, bzeroflag;
+  radelem = NULL;
+  wjelem = NULL;
+
+  int ntypes = atom->ntypes;
+  int nargmin = 6+2*ntypes;
+
+  if (narg < nargmin) error->all(FLERR,"Illegal compute sna/grid command");
+
+  // default values
+
+  rmin0 = 0.0;
+  switchflag = 1;
+  bzeroflag = 1;
+  quadraticflag = 0;
+
+  // offset by 1 to match up with types
+
+  memory->create(radelem,ntypes+1,"sna/grid:radelem");
+  memory->create(wjelem,ntypes+1,"sna/grid:wjelem");
+
+  rcutfac = atof(arg[3]);
+  rfac0 = atof(arg[4]);
+  twojmax = atoi(arg[5]);
+
+  for(int i = 0; i < ntypes; i++)
+    radelem[i+1] = atof(arg[6+i]);
+  for(int i = 0; i < ntypes; i++)
+    wjelem[i+1] = atof(arg[6+ntypes+i]);
+
+  // construct cutsq
+
+  double cut;
+  cutmax = 0.0;
+  memory->create(cutsq,ntypes+1,ntypes+1,"sna/grid:cutsq");
+  for(int i = 1; i <= ntypes; i++) {
+    cut = 2.0*radelem[i]*rcutfac;
+    if (cut > cutmax) cutmax = cut;
+    cutsq[i][i] = cut*cut;
+    for(int j = i+1; j <= ntypes; j++) {
+      cut = (radelem[i]+radelem[j])*rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    }
+  }
+
+  // process optional args
+
+  int iarg = nargmin;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"rmin0") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid command");
+      rmin0 = atof(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"switchflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid command");
+      switchflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid command");
+      bzeroflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid command");
+      quadraticflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else error->all(FLERR,"Illegal compute sna/grid command");
+  }
+
+  snaptr = new SNA(lmp,rfac0,twojmax,
+                   rmin0,switchflag,bzeroflag);
+
+  ncoeff = snaptr->ncoeff;
+  size_peratom_cols = ncoeff;
+  if (quadraticflag) size_peratom_cols += (ncoeff*(ncoeff+1))/2;
+  peratom_flag = 1;
+
+  nmax = 0;
+  sna = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeSNAGrid::~ComputeSNAGrid()
+{
+  memory->destroy(sna);
+  memory->destroy(radelem);
+  memory->destroy(wjelem);
+  memory->destroy(cutsq);
+  delete snaptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSNAGrid::init()
+{
+  if (force->pair == NULL)
+    error->all(FLERR,"Compute sna/grid requires a pair style be defined");
+
+  if (cutmax > force->pair->cutforce)
+    error->all(FLERR,"Compute sna/grid cutoff is longer than pairwise cutoff");
+
+  // need an occasional full neighbor list
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->compute = 1;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->occasional = 1;
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"sna/grid") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute sna/grid");
+  snaptr->init();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSNAGrid::init_list(int /*id*/, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSNAGrid::compute_pergrid()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow sna array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(sna);
+    nmax = atom->nmax;
+    memory->create(sna,nmax,size_peratom_cols,"sna/grid:sna");
+    array_atom = sna;
+  }
+
+  // invoke full neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+
+  const int inum = list->inum;
+  const int* const ilist = list->ilist;
+  const int* const numneigh = list->numneigh;
+  int** const firstneigh = list->firstneigh;
+  int * const type = atom->type;
+
+  // compute sna for each atom in group
+  // use full neighbor list to count atoms less than cutoff
+
+  double** const x = atom->x;
+  const int* const mask = atom->mask;
+
+  for (int ii = 0; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit) {
+
+      const double xtmp = x[i][0];
+      const double ytmp = x[i][1];
+      const double ztmp = x[i][2];
+      const int itype = type[i];
+      const double radi = radelem[itype];
+      const int* const jlist = firstneigh[i];
+      const int jnum = numneigh[i];
+
+      // insure rij, inside, and typej  are of size jnum
+
+      snaptr->grow_rij(jnum);
+
+      // rij[][3] = displacements between atom I and those neighbors
+      // inside = indices of neighbors of I within cutoff
+      // typej = types of neighbors of I within cutoff
+
+      int ninside = 0;
+      for (int jj = 0; jj < jnum; jj++) {
+        int j = jlist[jj];
+        j &= NEIGHMASK;
+
+        const double delx = xtmp - x[j][0];
+        const double dely = ytmp - x[j][1];
+        const double delz = ztmp - x[j][2];
+        const double rsq = delx*delx + dely*dely + delz*delz;
+        int jtype = type[j];
+        if (rsq < cutsq[itype][jtype] && rsq>1e-20) {
+          snaptr->rij[ninside][0] = delx;
+          snaptr->rij[ninside][1] = dely;
+          snaptr->rij[ninside][2] = delz;
+          snaptr->inside[ninside] = j;
+          snaptr->wj[ninside] = wjelem[jtype];
+          snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
+          ninside++;
+        }
+      }
+
+      snaptr->compute_ui(ninside);
+      snaptr->compute_zi();
+      snaptr->compute_bi();
+      for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+        sna[i][icoeff] = snaptr->blist[icoeff];
+      if (quadraticflag) {
+        int ncount = ncoeff;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          double bi = snaptr->blist[icoeff];
+
+          // diagonal element of quadratic matrix
+
+          sna[i][ncount++] = 0.5*bi*bi;
+
+          // upper-triangular elements of quadratic matrix
+
+          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
+            sna[i][ncount++] = bi*snaptr->blist[jcoeff];
+        }
+      }
+    } else {
+      for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++)
+        sna[i][icoeff] = 0.0;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double ComputeSNAGrid::memory_usage()
+{
+  double bytes = nmax*size_peratom_cols * sizeof(double); // sna
+  bytes += snaptr->memory_usage();                        // SNA object
+
+  return bytes;
+}
+
diff --git a/src/compute_sna_grid.h b/src/compute_sna_grid.h
new file mode 100644
index 0000000000..f85d9679cc
--- /dev/null
+++ b/src/compute_sna_grid.h
@@ -0,0 +1,75 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(sna/grid,ComputeSNAGrid)
+
+#else
+
+#ifndef LMP_COMPUTE_SNA_GRID_H
+#define LMP_COMPUTE_SNA_GRID_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeSNAGrid : public Compute {
+ public:
+  ComputeSNAGrid(class LAMMPS *, int, char **);
+  ~ComputeSNAGrid();
+  void init();
+  void init_list(int, class NeighList *);
+  void compute_grid();
+  double memory_usage();
+
+ private:
+  int nmax;
+  int ncoeff;
+  double **cutsq;
+  class NeighList *list;
+  double **sna;
+  double rcutfac;
+  double *radelem;
+  double *wjelem;
+  class SNA* snaptr;
+  double cutmax;
+  int quadraticflag;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute sna/grid requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute sna/grid cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: More than one compute sna/grid
+
+Self-explanatory.
+
+*/

From 762ecf8f0e5bb8fb146bb7ef42bd80e9a4e7f9e1 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 19 Oct 2019 17:03:19 -0600
Subject: [PATCH 002/585] Completed serial version with PBC, but incorrect

---
 src/compute_grid.cpp     | 255 +++++++++++++++++++++++----------------
 src/compute_grid.h       |  45 ++++---
 src/compute_sna_grid.cpp | 166 +++++++++++++------------
 src/compute_sna_grid.h   |   8 +-
 4 files changed, 266 insertions(+), 208 deletions(-)

diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index c67d72160b..d8c7eb3697 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -18,169 +18,218 @@
 #include "update.h"
 #include "modify.h"
 #include "domain.h"
+#include "force.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
 
-enum{ONCE,NFREQ,EVERY};
-
 /* ---------------------------------------------------------------------- */
 
 ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  idchunk(NULL), masstotal(NULL), massproc(NULL), com(NULL), comall(NULL)
+  Compute(lmp, narg, arg)
 {
-  if (narg != 4) error->all(FLERR,"Illegal compute com/chunk command");
+  if (narg < 6) error->all(FLERR,"Illegal compute grid command");
 
   array_flag = 1;
-  size_array_cols = 3;
+  size_array_cols = 0;
   size_array_rows = 0;
-  size_array_rows_variable = 1;
-  extarray = 0;
+  extarray = 1;
 
-  // ID of compute chunk/atom
+  int iarg0 = 3;
+  int iarg = iarg0;
+  if (strcmp(arg[iarg],"grid") == 0) {
+    if (iarg+4 > narg) error->all(FLERR,"Illegal compute grid command");
+    nx = force->inumeric(FLERR,arg[iarg+1]);
+    ny = force->inumeric(FLERR,arg[iarg+2]);
+    nz = force->inumeric(FLERR,arg[iarg+3]);
+    if (nx <= 0 || ny <= 0 || nz <= 0)
+      error->all(FLERR,"All grid dimensions must be positive");
+    iarg += 4;
+  } else error->all(FLERR,"Illegal compute grid command");
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  nargbase = iarg - iarg0;
 
-  init();
-
-  // chunk-based data
-
-  nchunk = 1;
-  maxchunk = 0;
-  allocate();
-
-  firstflag = massneed = 1;
+  size_array_rows = nx*ny*nz;
 }
 
 /* ---------------------------------------------------------------------- */
 
 ComputeGrid::~ComputeGrid()
 {
-  delete [] idchunk;
-  memory->destroy(massproc);
-  memory->destroy(masstotal);
-  memory->destroy(com);
-  memory->destroy(comall);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeGrid::init()
 {
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk");
-  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
-  if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Compute com/chunk does not use chunk/atom compute");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeGrid::setup()
 {
-  // one-time calculation of per-chunk mass
-  // done in setup, so that ComputeChunkAtom::setup() is already called
+ 
+ // calculate grid layout
 
-  if (firstflag && cchunk->idsflag == ONCE) {
-    compute_array();
-    firstflag = massneed = 0;
+  triclinic = domain->triclinic;
+
+  if (triclinic == 0) {
+    prd = domain->prd;
+    boxlo = domain->boxlo;
+  } else {
+    prd = domain->prd_lamda;
+    boxlo = domain->boxlo_lamda;
   }
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+
+  delxinv = nx/xprd;
+  delyinv = ny/yprd;
+  delzinv = nz/zprd;
+  
+  delx = 1.0/delxinv;
+  dely = 1.0/delyinv;
+  delz = 1.0/delzinv;
+
+  // sufficient conditions for stencil bounding rcut
+
+  // require |delz*mz|^2 <= rcut^2
+  // require |dely*my|^2 <= rcut^2 + |delyz*mz_max|^2
+  // require |delx*mx|^2 <= rcut^2 + |delxz*mz_max|^2 + |delxy*my_max|^2
+
+  double delxy = domain->xy/ny;
+  double delxz = domain->xz/nz;
+  double delyz = domain->yz/nz;
+  
+  if (!triclinic) {
+    mz = cutmax*delzinv + 1;
+    my = sqrt(cutmax*cutmax + pow(delyz*mz,2))*delyinv + 1;
+    mx = sqrt(cutmax*cutmax + pow(delxz*mz,2) 
+                            + pow(delxy*my,2))*delxinv + 1;
+  } else {
+    double delxinvtmp = nx/domain->xprd;
+    double delyinvtmp = ny/domain->yprd;
+    double delzinvtmp = nz/domain->zprd;
+    mz = cutmax*delzinvtmp + 1;
+    my = sqrt(cutmax*cutmax + pow(delyz*mz,2))*delyinvtmp + 1;
+    mx = sqrt(cutmax*cutmax + pow(delxz*mz,2) 
+                            + pow(delxy*my,2))*delxinvtmp + 1;
+  }
+
+  printf("mx = %d\n",mx);
+  printf("my = %d\n",my);
+  printf("mz = %d\n",mz);
+
+  // size global grid to accomodate periodic interactions
+  
+  nxfull = nx + 2*mx;
+  nyfull = ny + 2*my;
+  nzfull = nz + 2*mz;
+  nxyfull = nxfull * nyfull;
+
+  printf("nxfull = %d\n",nxfull);
+  printf("nyfull = %d\n",nyfull);
+  printf("nzfull = %d\n",nzfull);
+
+  x0full = boxlo[0] - mx*delx;
+  y0full = boxlo[1] - my*dely;
+  z0full = boxlo[2] - mz*delz;
+
+  allocate();
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   convert grid index to box coords
+------------------------------------------------------------------------- */
 
-void ComputeGrid::compute_array()
+void ComputeGrid::igridfull2x(int igrid, double *x)
 {
-  int index;
-  double massone;
-  double unwrap[3];
+  int iz = igrid / nxyfull;
+  igrid -= iz*nxyfull;
+  int iy = igrid / nxfull;
+  igrid -= igrid*nxfull;
+  int ix = igrid;
 
-  invoked_array = update->ntimestep;
+  x[0] = x0full+ix*delx;
+  x[1] = y0full+iy*dely;
+  x[2] = z0full+iz*delz;
 
-  // compute chunk/atom assigns atoms to chunk IDs
-  // extract ichunk index vector from compute
-  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+  if (triclinic) domain->lamda2x(x, x);
 
-  nchunk = cchunk->setup_chunks();
-  cchunk->compute_ichunk();
-  int *ichunk = cchunk->ichunk;
+}
 
-  if (nchunk > maxchunk) allocate();
-  size_array_rows = nchunk;
+/* ----------------------------------------------------------------------
+   gather global array from full grid
+------------------------------------------------------------------------- */
 
-  // zero local per-chunk values
+void ComputeGrid::gather_global_array()
+{
+  int iarray;
+  memset(&array[0][0],0,size_array_rows*size_array_cols*sizeof(double));
 
-  for (int i = 0; i < nchunk; i++)
-    com[i][0] = com[i][1] = com[i][2] = 0.0;
-  if (massneed)
-    for (int i = 0; i < nchunk; i++) massproc[i] = 0.0;
+  for (int igrid = 0; igrid < ngridfull; igrid++) {
 
-  // compute COM for each chunk
+    // inefficient, should exploit shared ix structure
 
-  double **x = atom->x;
-  int *mask = atom->mask;
-  int *type = atom->type;
-  imageint *image = atom->image;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      index = ichunk[i]-1;
-      if (index < 0) continue;
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      domain->unmap(x[i],image[i],unwrap);
-      com[index][0] += unwrap[0] * massone;
-      com[index][1] += unwrap[1] * massone;
-      com[index][2] += unwrap[2] * massone;
-      if (massneed) massproc[index] += massone;
-    }
-
-  MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
-  if (massneed)
-    MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
-
-  for (int i = 0; i < nchunk; i++) {
-    if (masstotal[i] > 0.0) {
-      comall[i][0] /= masstotal[i];
-      comall[i][1] /= masstotal[i];
-      comall[i][2] /= masstotal[i];
-    } else comall[i][0] = comall[i][1] = comall[i][2] = 0.0;
+    iarray = igridfull2iarray(igrid);
+    for (int icol = 0; icol < size_array_cols; icol++)
+      array[iarray][icol] += gridfull[igrid][icol];
   }
 }
 
 /* ----------------------------------------------------------------------
-   free and reallocate per-chunk arrays
+   convert full grid index to compute array index
+   inefficient, should exploit shared ix structure
+------------------------------------------------------------------------- */
+
+int ComputeGrid::igridfull2iarray(int igrid)
+{
+  int iz = igrid / nxyfull;
+  igrid -= iz*nxyfull;
+  int iy = igrid / nxfull;
+  igrid -= igrid*nxfull;
+  int ix = igrid;
+
+  ix -= mx;
+  iy -= my;
+  iz -= mz;
+
+  while (ix < 0) ix += nx;
+  while (iy < 0) iy += ny;
+  while (iz < 0) iz += nz;
+
+  while (ix >= nx) ix -= nx;
+  while (iy >= ny) iy -= ny;
+  while (iz >= nz) iz -= nz;
+
+  int iarray = (iz * ny + iy) * nx + ix;
+
+  return iarray;
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate arrays
 ------------------------------------------------------------------------- */
 
 void ComputeGrid::allocate()
 {
-  memory->destroy(massproc);
-  memory->destroy(masstotal);
-  memory->destroy(com);
-  memory->destroy(comall);
-  maxchunk = nchunk;
-  memory->create(massproc,maxchunk,"com/chunk:massproc");
-  memory->create(masstotal,maxchunk,"com/chunk:masstotal");
-  memory->create(com,maxchunk,3,"com/chunk:com");
-  memory->create(comall,maxchunk,3,"com/chunk:comall");
-  array = comall;
-}
+  ngridfull = nxfull*nyfull*nzfull;
 
+  // grow global array if necessary
+
+  memory->destroy(array);
+  memory->create(array,size_array_rows,size_array_cols,"sna/grid:array");
+  memory->create(gridfull,ngridfull,size_array_cols,"sna/grid:gridfull");
+}
 /* ----------------------------------------------------------------------
    memory usage of local data
 ------------------------------------------------------------------------- */
 
 double ComputeGrid::memory_usage()
 {
-  double bytes = (bigint) maxchunk * 2 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
-  return bytes;
+  int nbytes = 0;
+  return nbytes;
 }
diff --git a/src/compute_grid.h b/src/compute_grid.h
index cece7050de..61775186ff 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -11,12 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#ifdef COMPUTE_CLASS
-
-ComputeStyle(grid,ComputeGrid)
-
-#else
-
 #ifndef LMP_COMPUTE_GRID_H
 #define LMP_COMPUTE_GRID_H
 
@@ -26,36 +20,39 @@ namespace LAMMPS_NS {
 
 class ComputeGrid : public Compute {
  public:
-  char *idchunk;              // fields accessed by other classes
-  double *masstotal;
 
   ComputeGrid(class LAMMPS *, int, char **);
-  ~ComputeGrid();
+  virtual ~ComputeGrid();
   void init();
   void setup();
-  void compute_array();
-
-  void lock_enable();
-  void lock_disable();
-  int lock_length();
-  void lock(class Fix *, bigint, bigint);
-  void unlock(class Fix *);
+  virtual void compute_array() = 0;
 
   double memory_usage();
 
+ protected:
+  int nx, ny, nz;                      // grid dimensions
+  int nxfull, nyfull, nzfull;          // grid dimensions with ghost points
+  int nxyfull;                         // nx_full*ny_full 
+  int ngridfull;                       // number of full grid points
+  double **gridfull;                   // full grid points
+  int mx, my, mz;                      // cutmax stencil dimensions
+  int triclinic;                       // triclinic flag
+  double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)
+  double delxinv,delyinv,delzinv;      // inverse grid spacing
+  double delx,dely,delz;               // grid spacing
+  double x0full, y0full, z0full;       // origin of full grid
+  int nargbase;                        // number of base class args 
+  double cutmax;                       // largest cutoff distance
+  virtual void allocate();
+  void igridfull2x(int, double*);      // convert full grid point to coord
+  void gather_global_array();          // gather global array from full grid
+  int igridfull2iarray(int);           // convert full grid index to compute array index
+
  private:
-  int nchunk,maxchunk;
-  int firstflag,massneed;
-
-  double *massproc;
-  double **com,**comall;
-
-  void allocate();
 };
 
 }
 
-#endif
 #endif
 
 /* ERROR/WARNING messages:
diff --git a/src/compute_sna_grid.cpp b/src/compute_sna_grid.cpp
index 58f7e9fc38..1f998ced9b 100644
--- a/src/compute_sna_grid.cpp
+++ b/src/compute_sna_grid.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_grid.h"
 #include "compute_sna_grid.h"
 #include <cstring>
 #include <cstdlib>
@@ -30,7 +31,7 @@
 using namespace LAMMPS_NS;
 
 ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), cutsq(NULL), list(NULL), sna(NULL),
+  ComputeGrid(lmp, narg, arg), cutsq(NULL), list(NULL), sna(NULL),
   radelem(NULL), wjelem(NULL)
 {
   double rmin0, rfac0;
@@ -38,6 +39,13 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   radelem = NULL;
   wjelem = NULL;
 
+  // skip over arguments used by base class
+  // so that argument positions are identical to 
+  // regular per-atom compute
+
+  arg += nargbase;
+  narg -= nargbase;
+
   int ntypes = atom->ntypes;
   int nargmin = 6+2*ntypes;
 
@@ -58,6 +66,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   rcutfac = atof(arg[3]);
   rfac0 = atof(arg[4]);
   twojmax = atoi(arg[5]);
+  printf("rcutfac = %g rfac0 = %g twojmax = %d\n",rcutfac, rfac0, twojmax);
 
   for(int i = 0; i < ntypes; i++)
     radelem[i+1] = atof(arg[6+i]);
@@ -73,6 +82,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
     cut = 2.0*radelem[i]*rcutfac;
     if (cut > cutmax) cutmax = cut;
     cutsq[i][i] = cut*cut;
+    printf("i = %d cutsq[i][i] = %g\n",i,cutsq[i][i]);
     for(int j = i+1; j <= ntypes; j++) {
       cut = (radelem[i]+radelem[j])*rcutfac;
       cutsq[i][j] = cutsq[j][i] = cut*cut;
@@ -84,6 +94,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
+    printf("iarg = %d arg = %s\n",iarg, arg[iarg]);
     if (strcmp(arg[iarg],"rmin0") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute sna/grid command");
@@ -105,18 +116,19 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
       quadraticflag = atoi(arg[iarg+1]);
       iarg += 2;
     } else error->all(FLERR,"Illegal compute sna/grid command");
+
   }
 
+  printf("rmin0 = %g, bzeroflag = %d, quadraticflag = %d\n",
+         rmin0, bzeroflag, quadraticflag);
+
   snaptr = new SNA(lmp,rfac0,twojmax,
                    rmin0,switchflag,bzeroflag);
 
   ncoeff = snaptr->ncoeff;
-  size_peratom_cols = ncoeff;
-  if (quadraticflag) size_peratom_cols += (ncoeff*(ncoeff+1))/2;
-  peratom_flag = 1;
-
-  nmax = 0;
-  sna = NULL;
+  size_array_cols = ncoeff;
+  if (quadraticflag) size_array_cols += (ncoeff*(ncoeff+1))/2;
+  array_flag = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -166,101 +178,101 @@ void ComputeSNAGrid::init_list(int /*id*/, NeighList *ptr)
 
 /* ---------------------------------------------------------------------- */
 
-void ComputeSNAGrid::compute_pergrid()
+void ComputeSNAGrid::compute_array()
 {
-  invoked_peratom = update->ntimestep;
+  invoked_array = update->ntimestep;
 
-  // grow sna array if necessary
+//   // invoke full neighbor list (will copy or build if necessary)
 
-  if (atom->nmax > nmax) {
-    memory->destroy(sna);
-    nmax = atom->nmax;
-    memory->create(sna,nmax,size_peratom_cols,"sna/grid:sna");
-    array_atom = sna;
-  }
+//   neighbor->build_one(list);
 
-  // invoke full neighbor list (will copy or build if necessary)
+//   const int inum = list->inum;
+//   const int* const ilist = list->ilist;
+//   const int* const numneigh = list->numneigh;
+//   int** const firstneigh = list->firstneigh;
 
-  neighbor->build_one(list);
-
-  const int inum = list->inum;
-  const int* const ilist = list->ilist;
-  const int* const numneigh = list->numneigh;
-  int** const firstneigh = list->firstneigh;
   int * const type = atom->type;
 
-  // compute sna for each atom in group
-  // use full neighbor list to count atoms less than cutoff
+  // compute sna for each gridpoint
 
   double** const x = atom->x;
   const int* const mask = atom->mask;
+  const int ntotal = atom->nlocal + atom->nghost;
 
-  for (int ii = 0; ii < inum; ii++) {
-    const int i = ilist[ii];
-    if (mask[i] & groupbit) {
+  printf("ngridfull = %d\n",ngridfull);
+  for (int igrid = 0; igrid < ngridfull; igrid++) {
+    printf("igrid = %d\n",igrid);
+    double rtmp[3];
+    igridfull2x(igrid, rtmp);
+    const double xtmp = rtmp[0];
+    const double ytmp = rtmp[1];
+    const double ztmp = rtmp[2];
 
-      const double xtmp = x[i][0];
-      const double ytmp = x[i][1];
-      const double ztmp = x[i][2];
-      const int itype = type[i];
-      const double radi = radelem[itype];
-      const int* const jlist = firstneigh[i];
-      const int jnum = numneigh[i];
+    // rij[][3] = displacements between atom I and those neighbors
+    // inside = indices of neighbors of I within cutoff
+    // typej = types of neighbors of I within cutoff
 
-      // insure rij, inside, and typej  are of size jnum
+    int ninside = 0;
+    for (int j = 0; j < ntotal; j++) {
 
-      snaptr->grow_rij(jnum);
+      // check that j is in comute group
 
-      // rij[][3] = displacements between atom I and those neighbors
-      // inside = indices of neighbors of I within cutoff
-      // typej = types of neighbors of I within cutoff
+      if (!(mask[j] & groupbit)) continue;
 
-      int ninside = 0;
-      for (int jj = 0; jj < jnum; jj++) {
-        int j = jlist[jj];
-        j &= NEIGHMASK;
+      // insure rij, inside, and typej are of size jnum
 
-        const double delx = xtmp - x[j][0];
-        const double dely = ytmp - x[j][1];
-        const double delz = ztmp - x[j][2];
-        const double rsq = delx*delx + dely*dely + delz*delz;
-        int jtype = type[j];
-        if (rsq < cutsq[itype][jtype] && rsq>1e-20) {
-          snaptr->rij[ninside][0] = delx;
-          snaptr->rij[ninside][1] = dely;
-          snaptr->rij[ninside][2] = delz;
-          snaptr->inside[ninside] = j;
-          snaptr->wj[ninside] = wjelem[jtype];
-          snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
-          ninside++;
-        }
+      snaptr->grow_rij(ninside+1);
+
+      const double delx = xtmp - x[j][0];
+      const double dely = ytmp - x[j][1];
+      const double delz = ztmp - x[j][2];
+      const double rsq = delx*delx + dely*dely + delz*delz;
+      int jtype = type[j];
+      if (rsq < cutsq[jtype][jtype] && rsq>1e-20) {
+        printf("ninside = %d\n",ninside);
+        snaptr->rij[ninside][0] = delx;
+        snaptr->rij[ninside][1] = dely;
+        snaptr->rij[ninside][2] = delz;
+        snaptr->inside[ninside] = j;
+        snaptr->wj[ninside] = wjelem[jtype];
+        snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
+        ninside++;
       }
+    }
 
-      snaptr->compute_ui(ninside);
-      snaptr->compute_zi();
-      snaptr->compute_bi();
-      for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-        sna[i][icoeff] = snaptr->blist[icoeff];
-      if (quadraticflag) {
-        int ncount = ncoeff;
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          double bi = snaptr->blist[icoeff];
+    snaptr->compute_ui(ninside);
+    snaptr->compute_zi();
+    snaptr->compute_bi();
+    for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+      sna[igrid][icoeff] = snaptr->blist[icoeff];
+    printf("igrid = %d B0 = %g\n",igrid,sna[igrid][0]);
+    if (quadraticflag) {
+      int ncount = ncoeff;
+      for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+        double bi = snaptr->blist[icoeff];
 
-          // diagonal element of quadratic matrix
+        // diagonal element of quadratic matrix
 
-          sna[i][ncount++] = 0.5*bi*bi;
+        sna[igrid][ncount++] = 0.5*bi*bi;
 
-          // upper-triangular elements of quadratic matrix
+        // upper-triangular elements of quadratic matrix
 
-          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-            sna[i][ncount++] = bi*snaptr->blist[jcoeff];
-        }
+        for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
+          sna[igrid][ncount++] = bi*snaptr->blist[jcoeff];
       }
-    } else {
-      for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++)
-        sna[i][icoeff] = 0.0;
     }
   }
+  gather_global_array();
+}
+
+/* ----------------------------------------------------------------------
+   allocate array in base class and then set up pointers
+------------------------------------------------------------------------- */
+
+void ComputeSNAGrid::allocate()
+{
+  ComputeGrid::allocate();
+  sna = gridfull;
 }
 
 /* ----------------------------------------------------------------------
@@ -269,7 +281,7 @@ void ComputeSNAGrid::compute_pergrid()
 
 double ComputeSNAGrid::memory_usage()
 {
-  double bytes = nmax*size_peratom_cols * sizeof(double); // sna
+  double bytes = size_array_rows*size_array_cols * sizeof(double); // grid
   bytes += snaptr->memory_usage();                        // SNA object
 
   return bytes;
diff --git a/src/compute_sna_grid.h b/src/compute_sna_grid.h
index f85d9679cc..2bd18a915e 100644
--- a/src/compute_sna_grid.h
+++ b/src/compute_sna_grid.h
@@ -20,18 +20,19 @@ ComputeStyle(sna/grid,ComputeSNAGrid)
 #ifndef LMP_COMPUTE_SNA_GRID_H
 #define LMP_COMPUTE_SNA_GRID_H
 
-#include "compute.h"
+#include "compute_grid.h"
 
 namespace LAMMPS_NS {
 
-class ComputeSNAGrid : public Compute {
+class ComputeSNAGrid : public ComputeGrid {
  public:
   ComputeSNAGrid(class LAMMPS *, int, char **);
   ~ComputeSNAGrid();
   void init();
   void init_list(int, class NeighList *);
-  void compute_grid();
+  void compute_array();
   double memory_usage();
+  void allocate();
 
  private:
   int nmax;
@@ -43,7 +44,6 @@ class ComputeSNAGrid : public Compute {
   double *radelem;
   double *wjelem;
   class SNA* snaptr;
-  double cutmax;
   int quadraticflag;
 };
 

From 8374280383487f86c1f69f437501e1a77c253e60 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@blake.sandia.gov>
Date: Wed, 23 Oct 2019 18:46:28 -0600
Subject: [PATCH 003/585] Got a first pass working for ortho and tri grids

---
 examples/snap/in.grid               |  71 +++++++++++++++++
 examples/snap/in.grid.tri           | 116 ++++++++++++++++++++++++++++
 src/{ => SNAP}/compute_sna_grid.cpp |   0
 src/{ => SNAP}/compute_sna_grid.h   |   0
 src/compute_grid.cpp                |  56 ++++++++++----
 src/compute_grid.h                  |   2 +
 6 files changed, 231 insertions(+), 14 deletions(-)
 create mode 100644 examples/snap/in.grid
 create mode 100644 examples/snap/in.grid.tri
 rename src/{ => SNAP}/compute_sna_grid.cpp (100%)
 rename src/{ => SNAP}/compute_sna_grid.h (100%)

diff --git a/examples/snap/in.grid b/examples/snap/in.grid
new file mode 100644
index 0000000000..bec57dc9ff
--- /dev/null
+++ b/examples/snap/in.grid
@@ -0,0 +1,71 @@
+# Demonstrate bispectrum computes
+
+# Initialize simulation
+
+variable nsteps index 0
+variable nrep index 1
+variable a index 3.316
+variable ngrid index 2
+
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice		custom $a &
+		a1 1 0 0 &
+		a2 0 1 0  &
+		a3 0 0 1 &
+		basis 0 0 0 &
+		basis 0.5 0.5 0.5 &
+#		origin 0.25 0.25 0.25
+
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	1 box
+create_atoms	1 box
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.snap
+
+# define grid compute and atom compute
+
+group 		snapgroup type 1
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quad equal 0
+variable 	switch equal 0
+
+compute b all sna/atom &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+
+compute mygrid all sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+
+# define output
+
+thermo_style	custom step temp ke pe vol c_mygrid[1][1] c_mygrid[2][1] c_mygrid[3][1] c_mygrid[4][1] c_mygrid[5][1] c_mygrid[6][1] c_mygrid[7][1] c_mygrid[8][1]
+thermo_modify norm yes
+
+dump mydump_b all custom 1000 dump_b id c_b[*]
+
+# run
+
+run 0
+
diff --git a/examples/snap/in.grid.tri b/examples/snap/in.grid.tri
new file mode 100644
index 0000000000..c02138f66a
--- /dev/null
+++ b/examples/snap/in.grid.tri
@@ -0,0 +1,116 @@
+# Demonstrate bispectrum computes
+
+# Initialize simulation
+
+variable nsteps index 0
+variable nrep index 1
+variable a index 3.316
+variable ngrid index 4
+
+variable ngridx equal 3*${ngrid}
+variable ngridy equal 2*${ngrid}
+variable ngridz equal 1*${ngrid}
+
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice		custom $a &
+		a1 1 0 0 &
+		a2 1 1 0  &
+		a3 1 1 1 &
+		basis 0 0 0 &
+		basis 0.0 0.0 0.5 &
+#		origin 0.25 0.25 0.25
+
+box 		tilt large
+region		box prism 0 ${nx} 0 ${ny} 0 ${nz} ${ny} ${nz} ${nz}
+create_box	1 box
+create_atoms	1 box
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.snap
+
+# define grid compute and atom compute
+
+group 		snapgroup type 1
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quad equal 0
+variable 	switch equal 0
+
+compute b all sna/atom &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+
+compute mygrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+
+# define output
+
+thermo_style	custom step temp ke pe vol &
+		c_mygrid[1][1] c_mygrid[2][1] c_mygrid[3][1] c_mygrid[4][1] c_mygrid[5][1] c_mygrid[6][1] c_mygrid[7][1] c_mygrid[8][1] c_mygrid[9][1] &
+		c_mygrid[10][1] c_mygrid[11][1] c_mygrid[12][1] c_mygrid[13][1] c_mygrid[14][1] c_mygrid[15][1] c_mygrid[16][1] c_mygrid[17][1] c_mygrid[18][1] c_mygrid[19][1] &
+ 		c_mygrid[20][1] c_mygrid[21][1] c_mygrid[22][1] c_mygrid[23][1] c_mygrid[24][1] c_mygrid[25][1] c_mygrid[26][1] c_mygrid[27][1] c_mygrid[28][1] c_mygrid[29][1] &
+ 		c_mygrid[30][1] c_mygrid[31][1] c_mygrid[32][1] c_mygrid[33][1] c_mygrid[34][1] c_mygrid[35][1] c_mygrid[36][1] c_mygrid[37][1] c_mygrid[38][1] c_mygrid[39][1] &
+ 		c_mygrid[40][1] c_mygrid[41][1] c_mygrid[42][1] c_mygrid[43][1] c_mygrid[44][1] c_mygrid[45][1] c_mygrid[46][1] c_mygrid[47][1] c_mygrid[48][1] c_mygrid[49][1] &
+ 		c_mygrid[50][1] c_mygrid[51][1] c_mygrid[52][1] c_mygrid[53][1] c_mygrid[54][1] c_mygrid[55][1] c_mygrid[56][1] c_mygrid[57][1] c_mygrid[58][1] c_mygrid[59][1] &
+ 		c_mygrid[60][1] c_mygrid[61][1] c_mygrid[62][1] c_mygrid[63][1] c_mygrid[64][1] c_mygrid[65][1] c_mygrid[66][1] c_mygrid[67][1] c_mygrid[68][1] c_mygrid[69][1] &
+ 		c_mygrid[70][1] c_mygrid[71][1] c_mygrid[72][1] c_mygrid[73][1] c_mygrid[74][1] c_mygrid[75][1] c_mygrid[76][1] c_mygrid[77][1] c_mygrid[78][1] c_mygrid[79][1] &
+ 		c_mygrid[80][1] c_mygrid[81][1] c_mygrid[82][1] c_mygrid[83][1] c_mygrid[84][1] c_mygrid[85][1] c_mygrid[86][1] c_mygrid[87][1] c_mygrid[88][1] c_mygrid[89][1] &
+ 		c_mygrid[90][1] c_mygrid[91][1] c_mygrid[92][1] c_mygrid[93][1] c_mygrid[94][1] c_mygrid[95][1] c_mygrid[96][1] c_mygrid[97][1] c_mygrid[98][1] c_mygrid[99][1] &
+		c_mygrid[101][1] c_mygrid[102][1] c_mygrid[103][1] c_mygrid[104][1] c_mygrid[105][1] c_mygrid[106][1] c_mygrid[107][1] c_mygrid[108][1] c_mygrid[109][1] &
+		c_mygrid[110][1] c_mygrid[111][1] c_mygrid[112][1] c_mygrid[113][1] c_mygrid[114][1] c_mygrid[115][1] c_mygrid[116][1] c_mygrid[117][1] c_mygrid[118][1] c_mygrid[119][1] &
+ 		c_mygrid[120][1] c_mygrid[121][1] c_mygrid[122][1] c_mygrid[123][1] c_mygrid[124][1] c_mygrid[125][1] c_mygrid[126][1] c_mygrid[127][1] c_mygrid[128][1] c_mygrid[129][1] &
+ 		c_mygrid[130][1] c_mygrid[131][1] c_mygrid[132][1] c_mygrid[133][1] c_mygrid[134][1] c_mygrid[135][1] c_mygrid[136][1] c_mygrid[137][1] c_mygrid[138][1] c_mygrid[139][1] &
+ 		c_mygrid[140][1] c_mygrid[141][1] c_mygrid[142][1] c_mygrid[143][1] c_mygrid[144][1] c_mygrid[145][1] c_mygrid[146][1] c_mygrid[147][1] c_mygrid[148][1] c_mygrid[149][1] &
+ 		c_mygrid[150][1] c_mygrid[151][1] c_mygrid[152][1] c_mygrid[153][1] c_mygrid[154][1] c_mygrid[155][1] c_mygrid[156][1] c_mygrid[157][1] c_mygrid[158][1] c_mygrid[159][1] &
+ 		c_mygrid[160][1] c_mygrid[161][1] c_mygrid[162][1] c_mygrid[163][1] c_mygrid[164][1] c_mygrid[165][1] c_mygrid[166][1] c_mygrid[167][1] c_mygrid[168][1] c_mygrid[169][1] &
+ 		c_mygrid[170][1] c_mygrid[171][1] c_mygrid[172][1] c_mygrid[173][1] c_mygrid[174][1] c_mygrid[175][1] c_mygrid[176][1] c_mygrid[177][1] c_mygrid[178][1] c_mygrid[179][1] &
+ 		c_mygrid[180][1] c_mygrid[181][1] c_mygrid[182][1] c_mygrid[183][1] c_mygrid[184][1] c_mygrid[185][1] c_mygrid[186][1] c_mygrid[187][1] c_mygrid[188][1] c_mygrid[189][1] &
+ 		c_mygrid[190][1] c_mygrid[191][1] c_mygrid[192][1] c_mygrid[193][1] c_mygrid[194][1] c_mygrid[195][1] c_mygrid[196][1] c_mygrid[197][1] c_mygrid[198][1] c_mygrid[199][1] &
+		c_mygrid[201][1] c_mygrid[202][1] c_mygrid[203][1] c_mygrid[204][1] c_mygrid[205][1] c_mygrid[206][1] c_mygrid[207][1] c_mygrid[208][1] c_mygrid[209][1] &
+		c_mygrid[210][1] c_mygrid[211][1] c_mygrid[212][1] c_mygrid[213][1] c_mygrid[214][1] c_mygrid[215][1] c_mygrid[216][1] c_mygrid[217][1] c_mygrid[218][1] c_mygrid[219][1] &
+ 		c_mygrid[220][1] c_mygrid[221][1] c_mygrid[222][1] c_mygrid[223][1] c_mygrid[224][1] c_mygrid[225][1] c_mygrid[226][1] c_mygrid[227][1] c_mygrid[228][1] c_mygrid[229][1] &
+ 		c_mygrid[230][1] c_mygrid[231][1] c_mygrid[232][1] c_mygrid[233][1] c_mygrid[234][1] c_mygrid[235][1] c_mygrid[236][1] c_mygrid[237][1] c_mygrid[238][1] c_mygrid[239][1] &
+ 		c_mygrid[240][1] c_mygrid[241][1] c_mygrid[242][1] c_mygrid[243][1] c_mygrid[244][1] c_mygrid[245][1] c_mygrid[246][1] c_mygrid[247][1] c_mygrid[248][1] c_mygrid[249][1] &
+ 		c_mygrid[250][1] c_mygrid[251][1] c_mygrid[252][1] c_mygrid[253][1] c_mygrid[254][1] c_mygrid[255][1] c_mygrid[256][1] c_mygrid[257][1] c_mygrid[258][1] c_mygrid[259][1] &
+ 		c_mygrid[260][1] c_mygrid[261][1] c_mygrid[262][1] c_mygrid[263][1] c_mygrid[264][1] c_mygrid[265][1] c_mygrid[266][1] c_mygrid[267][1] c_mygrid[268][1] c_mygrid[269][1] &
+ 		c_mygrid[270][1] c_mygrid[271][1] c_mygrid[272][1] c_mygrid[273][1] c_mygrid[274][1] c_mygrid[275][1] c_mygrid[276][1] c_mygrid[277][1] c_mygrid[278][1] c_mygrid[279][1] &
+ 		c_mygrid[280][1] c_mygrid[281][1] c_mygrid[282][1] c_mygrid[283][1] c_mygrid[284][1] c_mygrid[285][1] c_mygrid[286][1] c_mygrid[287][1] c_mygrid[288][1] c_mygrid[289][1] &
+ 		c_mygrid[290][1] c_mygrid[291][1] c_mygrid[292][1] c_mygrid[293][1] c_mygrid[294][1] c_mygrid[295][1] c_mygrid[296][1] c_mygrid[297][1] c_mygrid[298][1] c_mygrid[299][1] &
+		c_mygrid[301][1] c_mygrid[302][1] c_mygrid[303][1] c_mygrid[304][1] c_mygrid[305][1] c_mygrid[306][1] c_mygrid[307][1] c_mygrid[308][1] c_mygrid[309][1] &
+		c_mygrid[310][1] c_mygrid[311][1] c_mygrid[312][1] c_mygrid[313][1] c_mygrid[314][1] c_mygrid[315][1] c_mygrid[316][1] c_mygrid[317][1] c_mygrid[318][1] c_mygrid[319][1] &
+ 		c_mygrid[320][1] c_mygrid[321][1] c_mygrid[322][1] c_mygrid[323][1] c_mygrid[324][1] c_mygrid[325][1] c_mygrid[326][1] c_mygrid[327][1] c_mygrid[328][1] c_mygrid[329][1] &
+ 		c_mygrid[330][1] c_mygrid[331][1] c_mygrid[332][1] c_mygrid[333][1] c_mygrid[334][1] c_mygrid[335][1] c_mygrid[336][1] c_mygrid[337][1] c_mygrid[338][1] c_mygrid[339][1] &
+ 		c_mygrid[340][1] c_mygrid[341][1] c_mygrid[342][1] c_mygrid[343][1] c_mygrid[344][1] c_mygrid[345][1] c_mygrid[346][1] c_mygrid[347][1] c_mygrid[348][1] c_mygrid[349][1] &
+ 		c_mygrid[350][1] c_mygrid[351][1] c_mygrid[352][1] c_mygrid[353][1] c_mygrid[354][1] c_mygrid[355][1] c_mygrid[356][1] c_mygrid[357][1] c_mygrid[358][1] c_mygrid[359][1] &
+ 		c_mygrid[360][1] c_mygrid[361][1] c_mygrid[362][1] c_mygrid[363][1] c_mygrid[364][1] c_mygrid[365][1] c_mygrid[366][1] c_mygrid[367][1] c_mygrid[368][1] c_mygrid[369][1] &
+ 		c_mygrid[370][1] c_mygrid[371][1] c_mygrid[372][1] c_mygrid[373][1] c_mygrid[374][1] c_mygrid[375][1] c_mygrid[376][1] c_mygrid[377][1] c_mygrid[378][1] c_mygrid[379][1] &
+ 		c_mygrid[380][1] c_mygrid[381][1] c_mygrid[382][1] c_mygrid[383][1] c_mygrid[384][1] 
+
+thermo_modify norm yes
+
+dump mydump_b all custom 1000 dump_b id c_b[*]
+
+# run
+
+run 0
+
diff --git a/src/compute_sna_grid.cpp b/src/SNAP/compute_sna_grid.cpp
similarity index 100%
rename from src/compute_sna_grid.cpp
rename to src/SNAP/compute_sna_grid.cpp
diff --git a/src/compute_sna_grid.h b/src/SNAP/compute_sna_grid.h
similarity index 100%
rename from src/compute_sna_grid.h
rename to src/SNAP/compute_sna_grid.h
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index d8c7eb3697..ec969fd01f 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -34,7 +34,7 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
   array_flag = 1;
   size_array_cols = 0;
   size_array_rows = 0;
-  extarray = 1;
+  extarray = 0;
 
   int iarg0 = 3;
   int iarg = iarg0;
@@ -119,10 +119,6 @@ void ComputeGrid::setup()
                             + pow(delxy*my,2))*delxinvtmp + 1;
   }
 
-  printf("mx = %d\n",mx);
-  printf("my = %d\n",my);
-  printf("mz = %d\n",mz);
-
   // size global grid to accomodate periodic interactions
   
   nxfull = nx + 2*mx;
@@ -130,10 +126,6 @@ void ComputeGrid::setup()
   nzfull = nz + 2*mz;
   nxyfull = nxfull * nyfull;
 
-  printf("nxfull = %d\n",nxfull);
-  printf("nyfull = %d\n",nyfull);
-  printf("nzfull = %d\n",nzfull);
-
   x0full = boxlo[0] - mx*delx;
   y0full = boxlo[1] - my*dely;
   z0full = boxlo[2] - mz*delz;
@@ -148,9 +140,9 @@ void ComputeGrid::setup()
 void ComputeGrid::igridfull2x(int igrid, double *x)
 {
   int iz = igrid / nxyfull;
-  igrid -= iz*nxyfull;
+  igrid -= iz * nxyfull;
   int iy = igrid / nxfull;
-  igrid -= igrid*nxfull;
+  igrid -= iy * nxfull;
   int ix = igrid;
 
   x[0] = x0full+ix*delx;
@@ -161,14 +153,28 @@ void ComputeGrid::igridfull2x(int igrid, double *x)
 
 }
 
+/* ----------------------------------------------------------------------
+   copy local grid to global array
+------------------------------------------------------------------------- */
+
+void ComputeGrid::copy_local_grid()
+{
+  int igridfull;
+  for (int iarray = 0; iarray < size_array_rows; iarray++) {
+    igridfull = iarray2igridfull(iarray);
+    for (int icol = 0; icol < size_array_cols; icol++)
+      array[iarray][icol] = gridfull[igridfull][icol];
+  }
+}
+
 /* ----------------------------------------------------------------------
    gather global array from full grid
 ------------------------------------------------------------------------- */
 
 void ComputeGrid::gather_global_array()
 {
-  int iarray;
-  memset(&array[0][0],0,size_array_rows*size_array_cols*sizeof(double));
+   int iarray;
+   memset(&array[0][0],0,size_array_rows*size_array_cols*sizeof(double));
 
   for (int igrid = 0; igrid < ngridfull; igrid++) {
 
@@ -190,7 +196,7 @@ int ComputeGrid::igridfull2iarray(int igrid)
   int iz = igrid / nxyfull;
   igrid -= iz*nxyfull;
   int iy = igrid / nxfull;
-  igrid -= igrid*nxfull;
+  igrid -= iy*nxfull;
   int ix = igrid;
 
   ix -= mx;
@@ -210,6 +216,28 @@ int ComputeGrid::igridfull2iarray(int igrid)
   return iarray;
 }
 
+/* ----------------------------------------------------------------------
+   convert compute array index to full grid index
+   inefficient, should exploit shared ix structure
+------------------------------------------------------------------------- */
+
+int ComputeGrid::iarray2igridfull(int iarray)
+{
+  int iz = iarray / (nx*ny);
+  iarray -= iz*(nx*ny);
+  int iy = iarray / nx;
+  iarray -= iy*nx;
+  int ix = iarray;
+
+  ix += mx;
+  iy += my;
+  iz += mz;
+
+  int igrid = (iz * nyfull + iy) * nxfull + ix;
+
+  return igrid;
+}
+
 /* ----------------------------------------------------------------------
    free and reallocate arrays
 ------------------------------------------------------------------------- */
diff --git a/src/compute_grid.h b/src/compute_grid.h
index 61775186ff..bc757c37bc 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -46,7 +46,9 @@ class ComputeGrid : public Compute {
   virtual void allocate();
   void igridfull2x(int, double*);      // convert full grid point to coord
   void gather_global_array();          // gather global array from full grid
+  void copy_local_grid();              // copy local grid to global array
   int igridfull2iarray(int);           // convert full grid index to compute array index
+  int iarray2igridfull(int);           // convert compute array index to full grid index
 
  private:
 };

From 0fc325c98b2b4ffd8fb24cd53ce732221add6ac0 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@blake.sandia.gov>
Date: Wed, 23 Oct 2019 18:56:21 -0600
Subject: [PATCH 004/585] Got a first pass working for ortho and tri grids

---
 src/SNAP/compute_sna_grid.cpp | 24 +++++++++---------------
 1 file changed, 9 insertions(+), 15 deletions(-)

diff --git a/src/SNAP/compute_sna_grid.cpp b/src/SNAP/compute_sna_grid.cpp
index 1f998ced9b..26bd272d9f 100644
--- a/src/SNAP/compute_sna_grid.cpp
+++ b/src/SNAP/compute_sna_grid.cpp
@@ -66,7 +66,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   rcutfac = atof(arg[3]);
   rfac0 = atof(arg[4]);
   twojmax = atoi(arg[5]);
-  printf("rcutfac = %g rfac0 = %g twojmax = %d\n",rcutfac, rfac0, twojmax);
 
   for(int i = 0; i < ntypes; i++)
     radelem[i+1] = atof(arg[6+i]);
@@ -82,7 +81,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
     cut = 2.0*radelem[i]*rcutfac;
     if (cut > cutmax) cutmax = cut;
     cutsq[i][i] = cut*cut;
-    printf("i = %d cutsq[i][i] = %g\n",i,cutsq[i][i]);
     for(int j = i+1; j <= ntypes; j++) {
       cut = (radelem[i]+radelem[j])*rcutfac;
       cutsq[i][j] = cutsq[j][i] = cut*cut;
@@ -94,7 +92,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
-    printf("iarg = %d arg = %s\n",iarg, arg[iarg]);
     if (strcmp(arg[iarg],"rmin0") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute sna/grid command");
@@ -119,9 +116,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
   }
 
-  printf("rmin0 = %g, bzeroflag = %d, quadraticflag = %d\n",
-         rmin0, bzeroflag, quadraticflag);
-
   snaptr = new SNA(lmp,rfac0,twojmax,
                    rmin0,switchflag,bzeroflag);
 
@@ -199,9 +193,12 @@ void ComputeSNAGrid::compute_array()
   const int* const mask = atom->mask;
   const int ntotal = atom->nlocal + atom->nghost;
 
+  // insure rij, inside, and typej are of size jnum
+  
+  snaptr->grow_rij(ntotal);
+
   printf("ngridfull = %d\n",ngridfull);
   for (int igrid = 0; igrid < ngridfull; igrid++) {
-    printf("igrid = %d\n",igrid);
     double rtmp[3];
     igridfull2x(igrid, rtmp);
     const double xtmp = rtmp[0];
@@ -215,21 +212,17 @@ void ComputeSNAGrid::compute_array()
     int ninside = 0;
     for (int j = 0; j < ntotal; j++) {
 
-      // check that j is in comute group
+      // check that j is in compute group
 
       if (!(mask[j] & groupbit)) continue;
 
-      // insure rij, inside, and typej are of size jnum
-
-      snaptr->grow_rij(ninside+1);
-
       const double delx = xtmp - x[j][0];
       const double dely = ytmp - x[j][1];
       const double delz = ztmp - x[j][2];
       const double rsq = delx*delx + dely*dely + delz*delz;
       int jtype = type[j];
       if (rsq < cutsq[jtype][jtype] && rsq>1e-20) {
-        printf("ninside = %d\n",ninside);
+	//        printf("ninside = %d\n",ninside);
         snaptr->rij[ninside][0] = delx;
         snaptr->rij[ninside][1] = dely;
         snaptr->rij[ninside][2] = delz;
@@ -245,7 +238,7 @@ void ComputeSNAGrid::compute_array()
     snaptr->compute_bi();
     for (int icoeff = 0; icoeff < ncoeff; icoeff++)
       sna[igrid][icoeff] = snaptr->blist[icoeff];
-    printf("igrid = %d B0 = %g\n",igrid,sna[igrid][0]);
+    //    printf("igrid = %d %g %g %g %d B0 = %g\n",igrid,xtmp,ytmp,ztmp,ninside,sna[igrid][0]);
     if (quadraticflag) {
       int ncount = ncoeff;
       for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
@@ -262,7 +255,8 @@ void ComputeSNAGrid::compute_array()
       }
     }
   }
-  gather_global_array();
+  //  gather_global_array();
+  copy_local_grid();
 }
 
 /* ----------------------------------------------------------------------

From 5956908cfd2bbd097be8126cc4f062d5cc9cc519 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 23 Oct 2019 21:51:36 -0600
Subject: [PATCH 005/585] Added cols for coords

---
 examples/snap/in.grid         |  6 ++-
 examples/snap/in.grid.tri     | 78 +++++++++++++++++------------------
 src/SNAP/compute_sna_grid.cpp |  6 +--
 src/compute_grid.cpp          | 41 +++++++++++++++++-
 src/compute_grid.h            |  5 ++-
 5 files changed, 90 insertions(+), 46 deletions(-)

diff --git a/examples/snap/in.grid b/examples/snap/in.grid
index bec57dc9ff..5293558fab 100644
--- a/examples/snap/in.grid
+++ b/examples/snap/in.grid
@@ -60,7 +60,11 @@ compute mygrid all sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
 
 # define output
 
-thermo_style	custom step temp ke pe vol c_mygrid[1][1] c_mygrid[2][1] c_mygrid[3][1] c_mygrid[4][1] c_mygrid[5][1] c_mygrid[6][1] c_mygrid[7][1] c_mygrid[8][1]
+thermo_style	custom step temp ke pe vol &
+	c_mygrid[1][1] c_mygrid[2][1] c_mygrid[3][1] c_mygrid[4][1] c_mygrid[5][1] c_mygrid[6][1] c_mygrid[7][1] c_mygrid[8][1] &
+	c_mygrid[1][2] c_mygrid[2][2] c_mygrid[3][2] c_mygrid[4][2] c_mygrid[5][2] c_mygrid[6][2] c_mygrid[7][2] c_mygrid[8][2] &
+	c_mygrid[1][3] c_mygrid[2][3] c_mygrid[3][3] c_mygrid[4][3] c_mygrid[5][3] c_mygrid[6][3] c_mygrid[7][3] c_mygrid[8][3] &
+	c_mygrid[1][4] c_mygrid[2][4] c_mygrid[3][4] c_mygrid[4][4] c_mygrid[5][4] c_mygrid[6][4] c_mygrid[7][4] c_mygrid[8][4]
 thermo_modify norm yes
 
 dump mydump_b all custom 1000 dump_b id c_b[*]
diff --git a/examples/snap/in.grid.tri b/examples/snap/in.grid.tri
index c02138f66a..3c471d9b66 100644
--- a/examples/snap/in.grid.tri
+++ b/examples/snap/in.grid.tri
@@ -66,45 +66,45 @@ compute mygrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} &
 # define output
 
 thermo_style	custom step temp ke pe vol &
-		c_mygrid[1][1] c_mygrid[2][1] c_mygrid[3][1] c_mygrid[4][1] c_mygrid[5][1] c_mygrid[6][1] c_mygrid[7][1] c_mygrid[8][1] c_mygrid[9][1] &
-		c_mygrid[10][1] c_mygrid[11][1] c_mygrid[12][1] c_mygrid[13][1] c_mygrid[14][1] c_mygrid[15][1] c_mygrid[16][1] c_mygrid[17][1] c_mygrid[18][1] c_mygrid[19][1] &
- 		c_mygrid[20][1] c_mygrid[21][1] c_mygrid[22][1] c_mygrid[23][1] c_mygrid[24][1] c_mygrid[25][1] c_mygrid[26][1] c_mygrid[27][1] c_mygrid[28][1] c_mygrid[29][1] &
- 		c_mygrid[30][1] c_mygrid[31][1] c_mygrid[32][1] c_mygrid[33][1] c_mygrid[34][1] c_mygrid[35][1] c_mygrid[36][1] c_mygrid[37][1] c_mygrid[38][1] c_mygrid[39][1] &
- 		c_mygrid[40][1] c_mygrid[41][1] c_mygrid[42][1] c_mygrid[43][1] c_mygrid[44][1] c_mygrid[45][1] c_mygrid[46][1] c_mygrid[47][1] c_mygrid[48][1] c_mygrid[49][1] &
- 		c_mygrid[50][1] c_mygrid[51][1] c_mygrid[52][1] c_mygrid[53][1] c_mygrid[54][1] c_mygrid[55][1] c_mygrid[56][1] c_mygrid[57][1] c_mygrid[58][1] c_mygrid[59][1] &
- 		c_mygrid[60][1] c_mygrid[61][1] c_mygrid[62][1] c_mygrid[63][1] c_mygrid[64][1] c_mygrid[65][1] c_mygrid[66][1] c_mygrid[67][1] c_mygrid[68][1] c_mygrid[69][1] &
- 		c_mygrid[70][1] c_mygrid[71][1] c_mygrid[72][1] c_mygrid[73][1] c_mygrid[74][1] c_mygrid[75][1] c_mygrid[76][1] c_mygrid[77][1] c_mygrid[78][1] c_mygrid[79][1] &
- 		c_mygrid[80][1] c_mygrid[81][1] c_mygrid[82][1] c_mygrid[83][1] c_mygrid[84][1] c_mygrid[85][1] c_mygrid[86][1] c_mygrid[87][1] c_mygrid[88][1] c_mygrid[89][1] &
- 		c_mygrid[90][1] c_mygrid[91][1] c_mygrid[92][1] c_mygrid[93][1] c_mygrid[94][1] c_mygrid[95][1] c_mygrid[96][1] c_mygrid[97][1] c_mygrid[98][1] c_mygrid[99][1] &
-		c_mygrid[101][1] c_mygrid[102][1] c_mygrid[103][1] c_mygrid[104][1] c_mygrid[105][1] c_mygrid[106][1] c_mygrid[107][1] c_mygrid[108][1] c_mygrid[109][1] &
-		c_mygrid[110][1] c_mygrid[111][1] c_mygrid[112][1] c_mygrid[113][1] c_mygrid[114][1] c_mygrid[115][1] c_mygrid[116][1] c_mygrid[117][1] c_mygrid[118][1] c_mygrid[119][1] &
- 		c_mygrid[120][1] c_mygrid[121][1] c_mygrid[122][1] c_mygrid[123][1] c_mygrid[124][1] c_mygrid[125][1] c_mygrid[126][1] c_mygrid[127][1] c_mygrid[128][1] c_mygrid[129][1] &
- 		c_mygrid[130][1] c_mygrid[131][1] c_mygrid[132][1] c_mygrid[133][1] c_mygrid[134][1] c_mygrid[135][1] c_mygrid[136][1] c_mygrid[137][1] c_mygrid[138][1] c_mygrid[139][1] &
- 		c_mygrid[140][1] c_mygrid[141][1] c_mygrid[142][1] c_mygrid[143][1] c_mygrid[144][1] c_mygrid[145][1] c_mygrid[146][1] c_mygrid[147][1] c_mygrid[148][1] c_mygrid[149][1] &
- 		c_mygrid[150][1] c_mygrid[151][1] c_mygrid[152][1] c_mygrid[153][1] c_mygrid[154][1] c_mygrid[155][1] c_mygrid[156][1] c_mygrid[157][1] c_mygrid[158][1] c_mygrid[159][1] &
- 		c_mygrid[160][1] c_mygrid[161][1] c_mygrid[162][1] c_mygrid[163][1] c_mygrid[164][1] c_mygrid[165][1] c_mygrid[166][1] c_mygrid[167][1] c_mygrid[168][1] c_mygrid[169][1] &
- 		c_mygrid[170][1] c_mygrid[171][1] c_mygrid[172][1] c_mygrid[173][1] c_mygrid[174][1] c_mygrid[175][1] c_mygrid[176][1] c_mygrid[177][1] c_mygrid[178][1] c_mygrid[179][1] &
- 		c_mygrid[180][1] c_mygrid[181][1] c_mygrid[182][1] c_mygrid[183][1] c_mygrid[184][1] c_mygrid[185][1] c_mygrid[186][1] c_mygrid[187][1] c_mygrid[188][1] c_mygrid[189][1] &
- 		c_mygrid[190][1] c_mygrid[191][1] c_mygrid[192][1] c_mygrid[193][1] c_mygrid[194][1] c_mygrid[195][1] c_mygrid[196][1] c_mygrid[197][1] c_mygrid[198][1] c_mygrid[199][1] &
-		c_mygrid[201][1] c_mygrid[202][1] c_mygrid[203][1] c_mygrid[204][1] c_mygrid[205][1] c_mygrid[206][1] c_mygrid[207][1] c_mygrid[208][1] c_mygrid[209][1] &
-		c_mygrid[210][1] c_mygrid[211][1] c_mygrid[212][1] c_mygrid[213][1] c_mygrid[214][1] c_mygrid[215][1] c_mygrid[216][1] c_mygrid[217][1] c_mygrid[218][1] c_mygrid[219][1] &
- 		c_mygrid[220][1] c_mygrid[221][1] c_mygrid[222][1] c_mygrid[223][1] c_mygrid[224][1] c_mygrid[225][1] c_mygrid[226][1] c_mygrid[227][1] c_mygrid[228][1] c_mygrid[229][1] &
- 		c_mygrid[230][1] c_mygrid[231][1] c_mygrid[232][1] c_mygrid[233][1] c_mygrid[234][1] c_mygrid[235][1] c_mygrid[236][1] c_mygrid[237][1] c_mygrid[238][1] c_mygrid[239][1] &
- 		c_mygrid[240][1] c_mygrid[241][1] c_mygrid[242][1] c_mygrid[243][1] c_mygrid[244][1] c_mygrid[245][1] c_mygrid[246][1] c_mygrid[247][1] c_mygrid[248][1] c_mygrid[249][1] &
- 		c_mygrid[250][1] c_mygrid[251][1] c_mygrid[252][1] c_mygrid[253][1] c_mygrid[254][1] c_mygrid[255][1] c_mygrid[256][1] c_mygrid[257][1] c_mygrid[258][1] c_mygrid[259][1] &
- 		c_mygrid[260][1] c_mygrid[261][1] c_mygrid[262][1] c_mygrid[263][1] c_mygrid[264][1] c_mygrid[265][1] c_mygrid[266][1] c_mygrid[267][1] c_mygrid[268][1] c_mygrid[269][1] &
- 		c_mygrid[270][1] c_mygrid[271][1] c_mygrid[272][1] c_mygrid[273][1] c_mygrid[274][1] c_mygrid[275][1] c_mygrid[276][1] c_mygrid[277][1] c_mygrid[278][1] c_mygrid[279][1] &
- 		c_mygrid[280][1] c_mygrid[281][1] c_mygrid[282][1] c_mygrid[283][1] c_mygrid[284][1] c_mygrid[285][1] c_mygrid[286][1] c_mygrid[287][1] c_mygrid[288][1] c_mygrid[289][1] &
- 		c_mygrid[290][1] c_mygrid[291][1] c_mygrid[292][1] c_mygrid[293][1] c_mygrid[294][1] c_mygrid[295][1] c_mygrid[296][1] c_mygrid[297][1] c_mygrid[298][1] c_mygrid[299][1] &
-		c_mygrid[301][1] c_mygrid[302][1] c_mygrid[303][1] c_mygrid[304][1] c_mygrid[305][1] c_mygrid[306][1] c_mygrid[307][1] c_mygrid[308][1] c_mygrid[309][1] &
-		c_mygrid[310][1] c_mygrid[311][1] c_mygrid[312][1] c_mygrid[313][1] c_mygrid[314][1] c_mygrid[315][1] c_mygrid[316][1] c_mygrid[317][1] c_mygrid[318][1] c_mygrid[319][1] &
- 		c_mygrid[320][1] c_mygrid[321][1] c_mygrid[322][1] c_mygrid[323][1] c_mygrid[324][1] c_mygrid[325][1] c_mygrid[326][1] c_mygrid[327][1] c_mygrid[328][1] c_mygrid[329][1] &
- 		c_mygrid[330][1] c_mygrid[331][1] c_mygrid[332][1] c_mygrid[333][1] c_mygrid[334][1] c_mygrid[335][1] c_mygrid[336][1] c_mygrid[337][1] c_mygrid[338][1] c_mygrid[339][1] &
- 		c_mygrid[340][1] c_mygrid[341][1] c_mygrid[342][1] c_mygrid[343][1] c_mygrid[344][1] c_mygrid[345][1] c_mygrid[346][1] c_mygrid[347][1] c_mygrid[348][1] c_mygrid[349][1] &
- 		c_mygrid[350][1] c_mygrid[351][1] c_mygrid[352][1] c_mygrid[353][1] c_mygrid[354][1] c_mygrid[355][1] c_mygrid[356][1] c_mygrid[357][1] c_mygrid[358][1] c_mygrid[359][1] &
- 		c_mygrid[360][1] c_mygrid[361][1] c_mygrid[362][1] c_mygrid[363][1] c_mygrid[364][1] c_mygrid[365][1] c_mygrid[366][1] c_mygrid[367][1] c_mygrid[368][1] c_mygrid[369][1] &
- 		c_mygrid[370][1] c_mygrid[371][1] c_mygrid[372][1] c_mygrid[373][1] c_mygrid[374][1] c_mygrid[375][1] c_mygrid[376][1] c_mygrid[377][1] c_mygrid[378][1] c_mygrid[379][1] &
- 		c_mygrid[380][1] c_mygrid[381][1] c_mygrid[382][1] c_mygrid[383][1] c_mygrid[384][1] 
+		c_mygrid[1][4] c_mygrid[2][4] c_mygrid[3][4] c_mygrid[4][4] c_mygrid[5][4] c_mygrid[6][4] c_mygrid[7][4] c_mygrid[8][4] c_mygrid[9][4] &
+		c_mygrid[10][4] c_mygrid[11][4] c_mygrid[12][4] c_mygrid[13][4] c_mygrid[14][4] c_mygrid[15][4] c_mygrid[16][4] c_mygrid[17][4] c_mygrid[18][4] c_mygrid[19][4] &
+ 		c_mygrid[20][4] c_mygrid[21][4] c_mygrid[22][4] c_mygrid[23][4] c_mygrid[24][4] c_mygrid[25][4] c_mygrid[26][4] c_mygrid[27][4] c_mygrid[28][4] c_mygrid[29][4] &
+ 		c_mygrid[30][4] c_mygrid[31][4] c_mygrid[32][4] c_mygrid[33][4] c_mygrid[34][4] c_mygrid[35][4] c_mygrid[36][4] c_mygrid[37][4] c_mygrid[38][4] c_mygrid[39][4] &
+ 		c_mygrid[40][4] c_mygrid[41][4] c_mygrid[42][4] c_mygrid[43][4] c_mygrid[44][4] c_mygrid[45][4] c_mygrid[46][4] c_mygrid[47][4] c_mygrid[48][4] c_mygrid[49][4] &
+ 		c_mygrid[50][4] c_mygrid[51][4] c_mygrid[52][4] c_mygrid[53][4] c_mygrid[54][4] c_mygrid[55][4] c_mygrid[56][4] c_mygrid[57][4] c_mygrid[58][4] c_mygrid[59][4] &
+ 		c_mygrid[60][4] c_mygrid[61][4] c_mygrid[62][4] c_mygrid[63][4] c_mygrid[64][4] c_mygrid[65][4] c_mygrid[66][4] c_mygrid[67][4] c_mygrid[68][4] c_mygrid[69][4] &
+ 		c_mygrid[70][4] c_mygrid[71][4] c_mygrid[72][4] c_mygrid[73][4] c_mygrid[74][4] c_mygrid[75][4] c_mygrid[76][4] c_mygrid[77][4] c_mygrid[78][4] c_mygrid[79][4] &
+ 		c_mygrid[80][4] c_mygrid[81][4] c_mygrid[82][4] c_mygrid[83][4] c_mygrid[84][4] c_mygrid[85][4] c_mygrid[86][4] c_mygrid[87][4] c_mygrid[88][4] c_mygrid[89][4] &
+ 		c_mygrid[90][4] c_mygrid[91][4] c_mygrid[92][4] c_mygrid[93][4] c_mygrid[94][4] c_mygrid[95][4] c_mygrid[96][4] c_mygrid[97][4] c_mygrid[98][4] c_mygrid[99][4] &
+		c_mygrid[101][4] c_mygrid[102][4] c_mygrid[103][4] c_mygrid[104][4] c_mygrid[105][4] c_mygrid[106][4] c_mygrid[107][4] c_mygrid[108][4] c_mygrid[109][4] &
+		c_mygrid[110][4] c_mygrid[111][4] c_mygrid[112][4] c_mygrid[113][4] c_mygrid[114][4] c_mygrid[115][4] c_mygrid[116][4] c_mygrid[117][4] c_mygrid[118][4] c_mygrid[119][4] &
+ 		c_mygrid[120][4] c_mygrid[121][4] c_mygrid[122][4] c_mygrid[123][4] c_mygrid[124][4] c_mygrid[125][4] c_mygrid[126][4] c_mygrid[127][4] c_mygrid[128][4] c_mygrid[129][4] &
+ 		c_mygrid[130][4] c_mygrid[131][4] c_mygrid[132][4] c_mygrid[133][4] c_mygrid[134][4] c_mygrid[135][4] c_mygrid[136][4] c_mygrid[137][4] c_mygrid[138][4] c_mygrid[139][4] &
+ 		c_mygrid[140][4] c_mygrid[141][4] c_mygrid[142][4] c_mygrid[143][4] c_mygrid[144][4] c_mygrid[145][4] c_mygrid[146][4] c_mygrid[147][4] c_mygrid[148][4] c_mygrid[149][4] &
+ 		c_mygrid[150][4] c_mygrid[151][4] c_mygrid[152][4] c_mygrid[153][4] c_mygrid[154][4] c_mygrid[155][4] c_mygrid[156][4] c_mygrid[157][4] c_mygrid[158][4] c_mygrid[159][4] &
+ 		c_mygrid[160][4] c_mygrid[161][4] c_mygrid[162][4] c_mygrid[163][4] c_mygrid[164][4] c_mygrid[165][4] c_mygrid[166][4] c_mygrid[167][4] c_mygrid[168][4] c_mygrid[169][4] &
+ 		c_mygrid[170][4] c_mygrid[171][4] c_mygrid[172][4] c_mygrid[173][4] c_mygrid[174][4] c_mygrid[175][4] c_mygrid[176][4] c_mygrid[177][4] c_mygrid[178][4] c_mygrid[179][4] &
+ 		c_mygrid[180][4] c_mygrid[181][4] c_mygrid[182][4] c_mygrid[183][4] c_mygrid[184][4] c_mygrid[185][4] c_mygrid[186][4] c_mygrid[187][4] c_mygrid[188][4] c_mygrid[189][4] &
+ 		c_mygrid[190][4] c_mygrid[191][4] c_mygrid[192][4] c_mygrid[193][4] c_mygrid[194][4] c_mygrid[195][4] c_mygrid[196][4] c_mygrid[197][4] c_mygrid[198][4] c_mygrid[199][4] &
+		c_mygrid[201][4] c_mygrid[202][4] c_mygrid[203][4] c_mygrid[204][4] c_mygrid[205][4] c_mygrid[206][4] c_mygrid[207][4] c_mygrid[208][4] c_mygrid[209][4] &
+		c_mygrid[210][4] c_mygrid[211][4] c_mygrid[212][4] c_mygrid[213][4] c_mygrid[214][4] c_mygrid[215][4] c_mygrid[216][4] c_mygrid[217][4] c_mygrid[218][4] c_mygrid[219][4] &
+ 		c_mygrid[220][4] c_mygrid[221][4] c_mygrid[222][4] c_mygrid[223][4] c_mygrid[224][4] c_mygrid[225][4] c_mygrid[226][4] c_mygrid[227][4] c_mygrid[228][4] c_mygrid[229][4] &
+ 		c_mygrid[230][4] c_mygrid[231][4] c_mygrid[232][4] c_mygrid[233][4] c_mygrid[234][4] c_mygrid[235][4] c_mygrid[236][4] c_mygrid[237][4] c_mygrid[238][4] c_mygrid[239][4] &
+ 		c_mygrid[240][4] c_mygrid[241][4] c_mygrid[242][4] c_mygrid[243][4] c_mygrid[244][4] c_mygrid[245][4] c_mygrid[246][4] c_mygrid[247][4] c_mygrid[248][4] c_mygrid[249][4] &
+ 		c_mygrid[250][4] c_mygrid[251][4] c_mygrid[252][4] c_mygrid[253][4] c_mygrid[254][4] c_mygrid[255][4] c_mygrid[256][4] c_mygrid[257][4] c_mygrid[258][4] c_mygrid[259][4] &
+ 		c_mygrid[260][4] c_mygrid[261][4] c_mygrid[262][4] c_mygrid[263][4] c_mygrid[264][4] c_mygrid[265][4] c_mygrid[266][4] c_mygrid[267][4] c_mygrid[268][4] c_mygrid[269][4] &
+ 		c_mygrid[270][4] c_mygrid[271][4] c_mygrid[272][4] c_mygrid[273][4] c_mygrid[274][4] c_mygrid[275][4] c_mygrid[276][4] c_mygrid[277][4] c_mygrid[278][4] c_mygrid[279][4] &
+ 		c_mygrid[280][4] c_mygrid[281][4] c_mygrid[282][4] c_mygrid[283][4] c_mygrid[284][4] c_mygrid[285][4] c_mygrid[286][4] c_mygrid[287][4] c_mygrid[288][4] c_mygrid[289][4] &
+ 		c_mygrid[290][4] c_mygrid[291][4] c_mygrid[292][4] c_mygrid[293][4] c_mygrid[294][4] c_mygrid[295][4] c_mygrid[296][4] c_mygrid[297][4] c_mygrid[298][4] c_mygrid[299][4] &
+		c_mygrid[301][4] c_mygrid[302][4] c_mygrid[303][4] c_mygrid[304][4] c_mygrid[305][4] c_mygrid[306][4] c_mygrid[307][4] c_mygrid[308][4] c_mygrid[309][4] &
+		c_mygrid[310][4] c_mygrid[311][4] c_mygrid[312][4] c_mygrid[313][4] c_mygrid[314][4] c_mygrid[315][4] c_mygrid[316][4] c_mygrid[317][4] c_mygrid[318][4] c_mygrid[319][4] &
+ 		c_mygrid[320][4] c_mygrid[321][4] c_mygrid[322][4] c_mygrid[323][4] c_mygrid[324][4] c_mygrid[325][4] c_mygrid[326][4] c_mygrid[327][4] c_mygrid[328][4] c_mygrid[329][4] &
+ 		c_mygrid[330][4] c_mygrid[331][4] c_mygrid[332][4] c_mygrid[333][4] c_mygrid[334][4] c_mygrid[335][4] c_mygrid[336][4] c_mygrid[337][4] c_mygrid[338][4] c_mygrid[339][4] &
+ 		c_mygrid[340][4] c_mygrid[341][4] c_mygrid[342][4] c_mygrid[343][4] c_mygrid[344][4] c_mygrid[345][4] c_mygrid[346][4] c_mygrid[347][4] c_mygrid[348][4] c_mygrid[349][4] &
+ 		c_mygrid[350][4] c_mygrid[351][4] c_mygrid[352][4] c_mygrid[353][4] c_mygrid[354][4] c_mygrid[355][4] c_mygrid[356][4] c_mygrid[357][4] c_mygrid[358][4] c_mygrid[359][4] &
+ 		c_mygrid[360][4] c_mygrid[361][4] c_mygrid[362][4] c_mygrid[363][4] c_mygrid[364][4] c_mygrid[365][4] c_mygrid[366][4] c_mygrid[367][4] c_mygrid[368][4] c_mygrid[369][4] &
+ 		c_mygrid[370][4] c_mygrid[371][4] c_mygrid[372][4] c_mygrid[373][4] c_mygrid[374][4] c_mygrid[375][4] c_mygrid[376][4] c_mygrid[377][4] c_mygrid[378][4] c_mygrid[379][4] &
+ 		c_mygrid[380][4] c_mygrid[381][4] c_mygrid[382][4] c_mygrid[383][4] c_mygrid[384][4]
 
 thermo_modify norm yes
 
diff --git a/src/SNAP/compute_sna_grid.cpp b/src/SNAP/compute_sna_grid.cpp
index 26bd272d9f..d9912cdc47 100644
--- a/src/SNAP/compute_sna_grid.cpp
+++ b/src/SNAP/compute_sna_grid.cpp
@@ -120,7 +120,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
                    rmin0,switchflag,bzeroflag);
 
   ncoeff = snaptr->ncoeff;
-  size_array_cols = ncoeff;
+  size_array_cols = size_array_cols_base + ncoeff;
   if (quadraticflag) size_array_cols += (ncoeff*(ncoeff+1))/2;
   array_flag = 1;
 }
@@ -237,8 +237,8 @@ void ComputeSNAGrid::compute_array()
     snaptr->compute_zi();
     snaptr->compute_bi();
     for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-      sna[igrid][icoeff] = snaptr->blist[icoeff];
-    //    printf("igrid = %d %g %g %g %d B0 = %g\n",igrid,xtmp,ytmp,ztmp,ninside,sna[igrid][0]);
+      sna[igrid][size_array_cols_base+icoeff] = snaptr->blist[icoeff];
+    //    printf("igrid = %d %g %g %g %d B0 = %g\n",igrid,xtmp,ytmp,ztmp,ninside,sna[igrid][size_array_cols_base+0]);
     if (quadraticflag) {
       int ncount = ncoeff;
       for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index ec969fd01f..63e4a8c885 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -51,6 +51,7 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
   nargbase = iarg - iarg0;
 
   size_array_rows = nx*ny*nz;
+  size_array_cols_base = 3;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -131,6 +132,7 @@ void ComputeGrid::setup()
   z0full = boxlo[2] - mz*delz;
 
   allocate();
+  assign_coords_array();
 }
 
 /* ----------------------------------------------------------------------
@@ -153,6 +155,26 @@ void ComputeGrid::igridfull2x(int igrid, double *x)
 
 }
 
+/* ----------------------------------------------------------------------
+   convert array index to box coords
+------------------------------------------------------------------------- */
+
+void ComputeGrid::iarray2x(int iarray, double *x)
+{
+  int iz = iarray / (nx*ny);
+  iarray -= iz * (nx*ny);
+  int iy = iarray / nx;
+  iarray -= iy * nx;
+  int ix = iarray;
+
+  x[0] = ix*delx;
+  x[1] = iy*dely;
+  x[2] = iz*delz;
+
+  if (triclinic) domain->lamda2x(x, x);
+
+}
+
 /* ----------------------------------------------------------------------
    copy local grid to global array
 ------------------------------------------------------------------------- */
@@ -162,11 +184,26 @@ void ComputeGrid::copy_local_grid()
   int igridfull;
   for (int iarray = 0; iarray < size_array_rows; iarray++) {
     igridfull = iarray2igridfull(iarray);
-    for (int icol = 0; icol < size_array_cols; icol++)
+    for (int icol = size_array_cols_base; icol < size_array_cols; icol++)
       array[iarray][icol] = gridfull[igridfull][icol];
   }
 }
 
+/* ----------------------------------------------------------------------
+   copy coords to global array
+------------------------------------------------------------------------- */
+
+void ComputeGrid::assign_coords_array()
+{
+  double x[3];
+  for (int iarray = 0; iarray < size_array_rows; iarray++) {
+    iarray2x(iarray,x);
+    array[iarray][0] = x[0];
+    array[iarray][1] = x[1];
+    array[iarray][2] = x[2];
+  }
+}
+
 /* ----------------------------------------------------------------------
    gather global array from full grid
 ------------------------------------------------------------------------- */
@@ -181,7 +218,7 @@ void ComputeGrid::gather_global_array()
     // inefficient, should exploit shared ix structure
 
     iarray = igridfull2iarray(igrid);
-    for (int icol = 0; icol < size_array_cols; icol++)
+    for (int icol = size_array_cols_base; icol < size_array_cols; icol++)
       array[iarray][icol] += gridfull[igrid][icol];
   }
 }
diff --git a/src/compute_grid.h b/src/compute_grid.h
index bc757c37bc..1468f9ad91 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -33,7 +33,7 @@ class ComputeGrid : public Compute {
   int nx, ny, nz;                      // grid dimensions
   int nxfull, nyfull, nzfull;          // grid dimensions with ghost points
   int nxyfull;                         // nx_full*ny_full 
-  int ngridfull;                       // number of full grid points
+  int ngridfull;                // number of full grid points
   double **gridfull;                   // full grid points
   int mx, my, mz;                      // cutmax stencil dimensions
   int triclinic;                       // triclinic flag
@@ -43,10 +43,13 @@ class ComputeGrid : public Compute {
   double x0full, y0full, z0full;       // origin of full grid
   int nargbase;                        // number of base class args 
   double cutmax;                       // largest cutoff distance
+  int size_array_cols_base;            // number of columns used for coords, etc.
   virtual void allocate();
   void igridfull2x(int, double*);      // convert full grid point to coord
+  void iarray2x(int, double*);         // convert array point to coord
   void gather_global_array();          // gather global array from full grid
   void copy_local_grid();              // copy local grid to global array
+  void assign_coords_array();          // assign coords to global array
   int igridfull2iarray(int);           // convert full grid index to compute array index
   int iarray2igridfull(int);           // convert compute array index to full grid index
 

From 59e3b4c5ba8b3de1d7f183a1cecb793b14886b99 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 24 Oct 2019 16:12:23 -0600
Subject: [PATCH 006/585] Fixed bug in lammps.py

---
 python/lammps.py | 11 +++--------
 1 file changed, 3 insertions(+), 8 deletions(-)

diff --git a/python/lammps.py b/python/lammps.py
index 36cf2d2fdd..f23268cd60 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -399,14 +399,9 @@ class lammps(object):
       ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
       return ptr
     if type == 2:
-      if style == 0:
-        self.lib.lammps_extract_compute.restype = POINTER(c_int)
-        ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
-        return ptr[0]
-      else:
-        self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double))
-        ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
-        return ptr
+      self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double))
+      ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
+      return ptr
     return None
 
   # extract fix info

From 2fa9e5fefb26f3e4540ed7dc6e4e1563e49432bc Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 24 Oct 2019 19:48:41 -0600
Subject: [PATCH 007/585] Completed brute force parallel implementation using
 MPI_Allreduce()

---
 src/SNAP/compute_sna_grid.cpp |  60 +++-------
 src/SNAP/compute_sna_grid.h   |   4 -
 src/compute_grid.cpp          | 220 ++++++++++------------------------
 src/compute_grid.h            |  26 ++--
 4 files changed, 93 insertions(+), 217 deletions(-)

diff --git a/src/SNAP/compute_sna_grid.cpp b/src/SNAP/compute_sna_grid.cpp
index d9912cdc47..a9f3b6c3fb 100644
--- a/src/SNAP/compute_sna_grid.cpp
+++ b/src/SNAP/compute_sna_grid.cpp
@@ -31,7 +31,7 @@
 using namespace LAMMPS_NS;
 
 ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
-  ComputeGrid(lmp, narg, arg), cutsq(NULL), list(NULL), sna(NULL),
+  ComputeGrid(lmp, narg, arg), cutsq(NULL), sna(NULL),
   radelem(NULL), wjelem(NULL)
 {
   double rmin0, rfac0;
@@ -120,8 +120,9 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
                    rmin0,switchflag,bzeroflag);
 
   ncoeff = snaptr->ncoeff;
-  size_array_cols = size_array_cols_base + ncoeff;
-  if (quadraticflag) size_array_cols += (ncoeff*(ncoeff+1))/2;
+  nvalues = ncoeff;
+  if (quadraticflag) nvalues += (ncoeff*(ncoeff+1))/2;
+  size_array_cols = size_array_cols_base + nvalues;
   array_flag = 1;
 }
 
@@ -165,26 +166,10 @@ void ComputeSNAGrid::init()
 
 /* ---------------------------------------------------------------------- */
 
-void ComputeSNAGrid::init_list(int /*id*/, NeighList *ptr)
-{
-  list = ptr;
-}
-
-/* ---------------------------------------------------------------------- */
-
 void ComputeSNAGrid::compute_array()
 {
   invoked_array = update->ntimestep;
 
-//   // invoke full neighbor list (will copy or build if necessary)
-
-//   neighbor->build_one(list);
-
-//   const int inum = list->inum;
-//   const int* const ilist = list->ilist;
-//   const int* const numneigh = list->numneigh;
-//   int** const firstneigh = list->firstneigh;
-
   int * const type = atom->type;
 
   // compute sna for each gridpoint
@@ -197,13 +182,12 @@ void ComputeSNAGrid::compute_array()
   
   snaptr->grow_rij(ntotal);
 
-  printf("ngridfull = %d\n",ngridfull);
-  for (int igrid = 0; igrid < ngridfull; igrid++) {
-    double rtmp[3];
-    igridfull2x(igrid, rtmp);
-    const double xtmp = rtmp[0];
-    const double ytmp = rtmp[1];
-    const double ztmp = rtmp[2];
+  printf("ngrid = %d\n",ngrid);
+  for (int igrid = 0; igrid < ngrid; igrid++) {
+    if (!grid_local[igrid]) continue;
+    const double xtmp = grid[igrid][0];
+    const double ytmp = grid[igrid][1];
+    const double ztmp = grid[igrid][2];
 
     // rij[][3] = displacements between atom I and those neighbors
     // inside = indices of neighbors of I within cutoff
@@ -237,7 +221,7 @@ void ComputeSNAGrid::compute_array()
     snaptr->compute_zi();
     snaptr->compute_bi();
     for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-      sna[igrid][size_array_cols_base+icoeff] = snaptr->blist[icoeff];
+      grid[igrid][size_array_cols_base+icoeff] = snaptr->blist[icoeff];
     //    printf("igrid = %d %g %g %g %d B0 = %g\n",igrid,xtmp,ytmp,ztmp,ninside,sna[igrid][size_array_cols_base+0]);
     if (quadraticflag) {
       int ncount = ncoeff;
@@ -246,27 +230,16 @@ void ComputeSNAGrid::compute_array()
 
         // diagonal element of quadratic matrix
 
-        sna[igrid][ncount++] = 0.5*bi*bi;
+        grid[igrid][size_array_cols_base+ncount++] = 0.5*bi*bi;
 
         // upper-triangular elements of quadratic matrix
 
         for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-          sna[igrid][ncount++] = bi*snaptr->blist[jcoeff];
+          grid[igrid][size_array_cols_base+ncount++] = bi*snaptr->blist[jcoeff];
       }
     }
   }
-  //  gather_global_array();
-  copy_local_grid();
-}
-
-/* ----------------------------------------------------------------------
-   allocate array in base class and then set up pointers
-------------------------------------------------------------------------- */
-
-void ComputeSNAGrid::allocate()
-{
-  ComputeGrid::allocate();
-  sna = gridfull;
+  MPI_Allreduce(&grid[0][0],&gridall[0][0],ngrid*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
 }
 
 /* ----------------------------------------------------------------------
@@ -275,9 +248,8 @@ void ComputeSNAGrid::allocate()
 
 double ComputeSNAGrid::memory_usage()
 {
-  double bytes = size_array_rows*size_array_cols * sizeof(double); // grid
-  bytes += snaptr->memory_usage();                        // SNA object
+  double nbytes = snaptr->memory_usage();                        // SNA object
 
-  return bytes;
+  return nbytes;
 }
 
diff --git a/src/SNAP/compute_sna_grid.h b/src/SNAP/compute_sna_grid.h
index 2bd18a915e..0242a2962b 100644
--- a/src/SNAP/compute_sna_grid.h
+++ b/src/SNAP/compute_sna_grid.h
@@ -29,16 +29,12 @@ class ComputeSNAGrid : public ComputeGrid {
   ComputeSNAGrid(class LAMMPS *, int, char **);
   ~ComputeSNAGrid();
   void init();
-  void init_list(int, class NeighList *);
   void compute_array();
   double memory_usage();
-  void allocate();
 
  private:
-  int nmax;
   int ncoeff;
   double **cutsq;
-  class NeighList *list;
   double **sna;
   double rcutfac;
   double *radelem;
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 63e4a8c885..2f67d22182 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -50,7 +50,7 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
 
   nargbase = iarg - iarg0;
 
-  size_array_rows = nx*ny*nz;
+  size_array_rows = ngrid = nx*ny*nz;
   size_array_cols_base = 3;
 }
 
@@ -58,6 +58,8 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeGrid::~ComputeGrid()
 {
+  memory->destroy(grid);
+  memory->destroy(grid_local);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -78,9 +80,13 @@ void ComputeGrid::setup()
   if (triclinic == 0) {
     prd = domain->prd;
     boxlo = domain->boxlo;
+    sublo = domain->sublo;
+    subhi = domain->subhi;
   } else {
     prd = domain->prd_lamda;
     boxlo = domain->boxlo_lamda;
+    sublo = domain->sublo_lamda;
+    subhi = domain->subhi_lamda;
   }
 
   double xprd = prd[0];
@@ -95,78 +101,23 @@ void ComputeGrid::setup()
   dely = 1.0/delyinv;
   delz = 1.0/delzinv;
 
-  // sufficient conditions for stencil bounding rcut
-
-  // require |delz*mz|^2 <= rcut^2
-  // require |dely*my|^2 <= rcut^2 + |delyz*mz_max|^2
-  // require |delx*mx|^2 <= rcut^2 + |delxz*mz_max|^2 + |delxy*my_max|^2
-
-  double delxy = domain->xy/ny;
-  double delxz = domain->xz/nz;
-  double delyz = domain->yz/nz;
-  
-  if (!triclinic) {
-    mz = cutmax*delzinv + 1;
-    my = sqrt(cutmax*cutmax + pow(delyz*mz,2))*delyinv + 1;
-    mx = sqrt(cutmax*cutmax + pow(delxz*mz,2) 
-                            + pow(delxy*my,2))*delxinv + 1;
-  } else {
-    double delxinvtmp = nx/domain->xprd;
-    double delyinvtmp = ny/domain->yprd;
-    double delzinvtmp = nz/domain->zprd;
-    mz = cutmax*delzinvtmp + 1;
-    my = sqrt(cutmax*cutmax + pow(delyz*mz,2))*delyinvtmp + 1;
-    mx = sqrt(cutmax*cutmax + pow(delxz*mz,2) 
-                            + pow(delxy*my,2))*delxinvtmp + 1;
-  }
-
-  // size global grid to accomodate periodic interactions
-  
-  nxfull = nx + 2*mx;
-  nyfull = ny + 2*my;
-  nzfull = nz + 2*mz;
-  nxyfull = nxfull * nyfull;
-
-  x0full = boxlo[0] - mx*delx;
-  y0full = boxlo[1] - my*dely;
-  z0full = boxlo[2] - mz*delz;
-
   allocate();
-  assign_coords_array();
+  assign_grid_coords();
+  assign_grid_local();
 }
 
 /* ----------------------------------------------------------------------
-   convert grid index to box coords
+   convert global array index to box coords
 ------------------------------------------------------------------------- */
 
-void ComputeGrid::igridfull2x(int igrid, double *x)
+void ComputeGrid::grid2x(int igrid, double *x)
 {
-  int iz = igrid / nxyfull;
-  igrid -= iz * nxyfull;
-  int iy = igrid / nxfull;
-  igrid -= iy * nxfull;
+  int iz = igrid / (nx*ny);
+  igrid -= iz * (nx*ny);
+  int iy = igrid / nx;
+  igrid -= iy * nx;
   int ix = igrid;
 
-  x[0] = x0full+ix*delx;
-  x[1] = y0full+iy*dely;
-  x[2] = z0full+iz*delz;
-
-  if (triclinic) domain->lamda2x(x, x);
-
-}
-
-/* ----------------------------------------------------------------------
-   convert array index to box coords
-------------------------------------------------------------------------- */
-
-void ComputeGrid::iarray2x(int iarray, double *x)
-{
-  int iz = iarray / (nx*ny);
-  iarray -= iz * (nx*ny);
-  int iy = iarray / nx;
-  iarray -= iy * nx;
-  int ix = iarray;
-
   x[0] = ix*delx;
   x[1] = iy*dely;
   x[2] = iz*delz;
@@ -176,16 +127,43 @@ void ComputeGrid::iarray2x(int iarray, double *x)
 }
 
 /* ----------------------------------------------------------------------
-   copy local grid to global array
+   check if grid point is local
 ------------------------------------------------------------------------- */
 
-void ComputeGrid::copy_local_grid()
+int ComputeGrid::check_grid_local(int igrid)
 {
-  int igridfull;
-  for (int iarray = 0; iarray < size_array_rows; iarray++) {
-    igridfull = iarray2igridfull(iarray);
-    for (int icol = size_array_cols_base; icol < size_array_cols; icol++)
-      array[iarray][icol] = gridfull[igridfull][icol];
+  double x[3];
+
+  int iz = igrid / (nx*ny);
+  igrid -= iz * (nx*ny);
+  int iy = igrid / nx;
+  igrid -= iy * nx;
+  int ix = igrid;
+
+  x[0] = ix*delx;
+  x[1] = iy*dely;
+  x[2] = iz*delz;
+
+  int islocal = 
+    x[0] >= sublo[0] && x[0] < subhi[0] &&
+    x[1] >= sublo[1] && x[1] < subhi[1] &&
+    x[2] >= sublo[2] && x[2] < subhi[2];
+
+  return islocal;
+}
+
+/* ----------------------------------------------------------------------
+   copy coords to global array
+------------------------------------------------------------------------- */
+
+void ComputeGrid::assign_grid_coords()
+{
+  double x[3];
+  for (int igrid = 0; igrid < ngrid; igrid++) {
+    grid2x(igrid,x);
+    grid[igrid][0] = x[0];
+    grid[igrid][1] = x[1];
+    grid[igrid][2] = x[2];
   }
 }
 
@@ -193,101 +171,33 @@ void ComputeGrid::copy_local_grid()
    copy coords to global array
 ------------------------------------------------------------------------- */
 
-void ComputeGrid::assign_coords_array()
+void ComputeGrid::assign_grid_local()
 {
   double x[3];
-  for (int iarray = 0; iarray < size_array_rows; iarray++) {
-    iarray2x(iarray,x);
-    array[iarray][0] = x[0];
-    array[iarray][1] = x[1];
-    array[iarray][2] = x[2];
+  for (int igrid = 0; igrid < ngrid; igrid++) {
+    if (check_grid_local(igrid))
+      grid_local[igrid] = 1;
+    else {
+      grid_local[igrid] = 0;
+      memset(grid[igrid],0,size_array_cols);
+    }
   }
 }
 
-/* ----------------------------------------------------------------------
-   gather global array from full grid
-------------------------------------------------------------------------- */
-
-void ComputeGrid::gather_global_array()
-{
-   int iarray;
-   memset(&array[0][0],0,size_array_rows*size_array_cols*sizeof(double));
-
-  for (int igrid = 0; igrid < ngridfull; igrid++) {
-
-    // inefficient, should exploit shared ix structure
-
-    iarray = igridfull2iarray(igrid);
-    for (int icol = size_array_cols_base; icol < size_array_cols; icol++)
-      array[iarray][icol] += gridfull[igrid][icol];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   convert full grid index to compute array index
-   inefficient, should exploit shared ix structure
-------------------------------------------------------------------------- */
-
-int ComputeGrid::igridfull2iarray(int igrid)
-{
-  int iz = igrid / nxyfull;
-  igrid -= iz*nxyfull;
-  int iy = igrid / nxfull;
-  igrid -= iy*nxfull;
-  int ix = igrid;
-
-  ix -= mx;
-  iy -= my;
-  iz -= mz;
-
-  while (ix < 0) ix += nx;
-  while (iy < 0) iy += ny;
-  while (iz < 0) iz += nz;
-
-  while (ix >= nx) ix -= nx;
-  while (iy >= ny) iy -= ny;
-  while (iz >= nz) iz -= nz;
-
-  int iarray = (iz * ny + iy) * nx + ix;
-
-  return iarray;
-}
-
-/* ----------------------------------------------------------------------
-   convert compute array index to full grid index
-   inefficient, should exploit shared ix structure
-------------------------------------------------------------------------- */
-
-int ComputeGrid::iarray2igridfull(int iarray)
-{
-  int iz = iarray / (nx*ny);
-  iarray -= iz*(nx*ny);
-  int iy = iarray / nx;
-  iarray -= iy*nx;
-  int ix = iarray;
-
-  ix += mx;
-  iy += my;
-  iz += mz;
-
-  int igrid = (iz * nyfull + iy) * nxfull + ix;
-
-  return igrid;
-}
-
 /* ----------------------------------------------------------------------
    free and reallocate arrays
 ------------------------------------------------------------------------- */
 
 void ComputeGrid::allocate()
 {
-  ngridfull = nxfull*nyfull*nzfull;
-
   // grow global array if necessary
 
-  memory->destroy(array);
-  memory->create(array,size_array_rows,size_array_cols,"sna/grid:array");
-  memory->create(gridfull,ngridfull,size_array_cols,"sna/grid:gridfull");
+  memory->destroy(grid);
+  memory->destroy(grid_local);
+  memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
+  memory->create(gridall,size_array_rows,size_array_cols,"grid:gridall");
+  memory->create(grid_local,size_array_rows,"grid:grid_local");
+  array = gridall;
 }
 /* ----------------------------------------------------------------------
    memory usage of local data
@@ -295,6 +205,8 @@ void ComputeGrid::allocate()
 
 double ComputeGrid::memory_usage()
 {
-  int nbytes = 0;
+  double nbytes = size_array_rows*size_array_cols * 
+    sizeof(double);                             // grid
+  nbytes += size_array_rows*sizeof(int); // grid_local
   return nbytes;
 }
diff --git a/src/compute_grid.h b/src/compute_grid.h
index 1468f9ad91..a1c938db2e 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -31,28 +31,24 @@ class ComputeGrid : public Compute {
 
  protected:
   int nx, ny, nz;                      // grid dimensions
-  int nxfull, nyfull, nzfull;          // grid dimensions with ghost points
-  int nxyfull;                         // nx_full*ny_full 
-  int ngridfull;                // number of full grid points
-  double **gridfull;                   // full grid points
-  int mx, my, mz;                      // cutmax stencil dimensions
+  int ngrid;                           // number of grid points
+  int nvalues;                         // number of values per grid point
+  double **grid;                       // global grid
+  double **gridall;                    // global grid summed over procs
   int triclinic;                       // triclinic flag
   double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)
+  double *sublo, *subhi;               // subdomain info (units real/ortho or reduced/tri)
   double delxinv,delyinv,delzinv;      // inverse grid spacing
   double delx,dely,delz;               // grid spacing
-  double x0full, y0full, z0full;       // origin of full grid
   int nargbase;                        // number of base class args 
   double cutmax;                       // largest cutoff distance
   int size_array_cols_base;            // number of columns used for coords, etc.
-  virtual void allocate();
-  void igridfull2x(int, double*);      // convert full grid point to coord
-  void iarray2x(int, double*);         // convert array point to coord
-  void gather_global_array();          // gather global array from full grid
-  void copy_local_grid();              // copy local grid to global array
-  void assign_coords_array();          // assign coords to global array
-  int igridfull2iarray(int);           // convert full grid index to compute array index
-  int iarray2igridfull(int);           // convert compute array index to full grid index
-
+  int *grid_local;                     // local flag for each grid point
+  void allocate();
+  void grid2x(int, double*);           // convert grid point to coord
+  void assign_grid_coords();           // assign coords for grid
+  void assign_grid_local();            // set local flag for each grid point
+  int check_grid_local(int);           // check if grid point is local
  private:
 };
 

From 651e9c63973809d1026faac942f84998dfe7ac74 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Tue, 19 May 2020 11:01:31 -0600
Subject: [PATCH 008/585] Initialized arrays to NULL

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

diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 2f67d22182..011dafa030 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg), grid(NULL), grid_local(NULL)
 {
   if (narg < 6) error->all(FLERR,"Illegal compute grid command");
 

From 4a261f396128a0d19beba082bd7f4ab6c54a1803 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 23 May 2020 10:18:16 -0600
Subject: [PATCH 009/585] Added python example (!) and turned on switching
 function

---
 examples/snap/grid.py        | 104 +++++++++++++++++++++++++++++++++++
 examples/snap/in.grid        |   9 ++-
 examples/snap/in.grid.python |  61 ++++++++++++++++++++
 examples/snap/in.grid.tri    |  82 +++++++++++++--------------
 4 files changed, 214 insertions(+), 42 deletions(-)
 create mode 100755 examples/snap/grid.py
 create mode 100644 examples/snap/in.grid.python

diff --git a/examples/snap/grid.py b/examples/snap/grid.py
new file mode 100755
index 0000000000..9fe88fd1b4
--- /dev/null
+++ b/examples/snap/grid.py
@@ -0,0 +1,104 @@
+#!/Users/athomps/miniconda3/bin/python3.7
+#
+# An example of SNAP grid from LAMMPS Python interface
+#
+# https://lammps.sandia.gov/doc/Python_library.html
+
+
+from lammps import lammps
+import lammps_utils
+
+# define command line input variables
+
+ngridx = 2
+ngridy = 3
+ngridz = 4
+twojmax = 2
+
+lmp_cmdargs = ["-echo","screen"]
+lmp_cmdargs = lammps_utils.set_cmdlinevars(lmp_cmdargs,
+    {
+        "ngridx":ngridx,
+        "ngridy":ngridy,
+        "ngridz":ngridz,
+        "twojmax":twojmax
+        }
+    )
+
+# launch LAMMPS instance
+
+lmp = lammps(cmdargs=lmp_cmdargs)
+
+# run LAMMPS input script
+
+lmp.file("in.grid.python")
+
+# get quantities from LAMMPS 
+
+num_atoms = lmp.get_natoms() 
+
+# set things not accessible from LAMMPS
+
+# first 3 cols are x, y, z, coords
+
+ncols0 = 3 
+
+# analytical relation
+
+ncoeff = (twojmax+2)*(twojmax+3)*(twojmax+4)
+ncoeff = ncoeff // 24 # integer division
+ncols = ncols0+ncoeff
+
+# get B_0 at position (0,0,0) in 4 different ways
+
+# 1. from comute sna/atom
+
+bptr = lmp.extract_compute("b", 1, 2) # 1 = per-atom data, 2 = array
+print("b = ",bptr[0][0])
+
+# 2. from compute sna/grid
+
+bgridptr = lmp.extract_compute("bgrid", 0, 2) # 0 = style global, 2 = type array
+print("bgrid = ",bgridptr[0][3])
+
+# 3. from Numpy array pointing to sna/atom array
+ 
+bptr_np = lammps_utils.extract_compute_np(lmp,"b",1,2,(num_atoms,ncoeff))
+print("b_np = ",bptr_np[0][0])
+
+# 4. from Numpy array pointing to sna/grid array
+
+bgridptr_np = lammps_utils.extract_compute_np(lmp,"bgrid",0,2,(ngridz,ngridy,ngridx,ncols))
+print("bgrid_np = ",bgridptr_np[0][0][0][ncols0+0])
+
+# print out the LAMMPS array to a file
+
+outfile = open("bgrid.dat",'w')
+igrid = 0
+for iz in range(ngridz):
+    for iy in range(ngridy):
+        for ix in range(ngridx):
+            outfile.write("x, y, z = %g %g %g\n" % 
+                          (bgridptr[igrid][0],
+                           bgridptr[igrid][1],
+                           bgridptr[igrid][2]))
+            for icoeff in range(ncoeff):
+                outfile.write("%g " % bgridptr[igrid][ncols0+icoeff])
+            outfile.write("\n")
+            igrid += 1
+outfile.close()
+
+# print out the Numpy array to a file
+
+outfile = open("bgrid_np.dat",'w')
+for iz in range(ngridz):
+    for iy in range(ngridy):
+        for ix in range(ngridx):
+            outfile.write("x, y, z = %g %g %g\n" % 
+                          (bgridptr_np[iz][iy][ix][0],
+                           bgridptr_np[iz][iy][ix][1],
+                           bgridptr_np[iz][iy][ix][2]))
+            for icoeff in range(ncoeff):
+                outfile.write("%g " % bgridptr_np[iz][iy][ix][ncols0+icoeff])
+            outfile.write("\n")
+outfile.close()
diff --git a/examples/snap/in.grid b/examples/snap/in.grid
index 5293558fab..2702fccad1 100644
--- a/examples/snap/in.grid
+++ b/examples/snap/in.grid
@@ -46,7 +46,7 @@ variable 	wj equal 1
 variable 	radelem equal 0.5
 variable 	bzero equal 0
 variable 	quad equal 0
-variable 	switch equal 0
+variable 	switch equal 1
 
 compute b all sna/atom &
 	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
@@ -60,11 +60,16 @@ compute mygrid all sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
 
 # define output
 
+# mygrid is ngrid by (3+nbis) = 8x8
 thermo_style	custom step temp ke pe vol &
 	c_mygrid[1][1] c_mygrid[2][1] c_mygrid[3][1] c_mygrid[4][1] c_mygrid[5][1] c_mygrid[6][1] c_mygrid[7][1] c_mygrid[8][1] &
 	c_mygrid[1][2] c_mygrid[2][2] c_mygrid[3][2] c_mygrid[4][2] c_mygrid[5][2] c_mygrid[6][2] c_mygrid[7][2] c_mygrid[8][2] &
 	c_mygrid[1][3] c_mygrid[2][3] c_mygrid[3][3] c_mygrid[4][3] c_mygrid[5][3] c_mygrid[6][3] c_mygrid[7][3] c_mygrid[8][3] &
-	c_mygrid[1][4] c_mygrid[2][4] c_mygrid[3][4] c_mygrid[4][4] c_mygrid[5][4] c_mygrid[6][4] c_mygrid[7][4] c_mygrid[8][4]
+	c_mygrid[1][4] c_mygrid[2][4] c_mygrid[3][4] c_mygrid[4][4] c_mygrid[5][4] c_mygrid[6][4] c_mygrid[7][4] c_mygrid[8][4] &
+	c_mygrid[1][5] c_mygrid[2][5] c_mygrid[3][5] c_mygrid[4][5] c_mygrid[5][5] c_mygrid[6][5] c_mygrid[7][5] c_mygrid[8][5] &
+	c_mygrid[1][6] c_mygrid[2][6] c_mygrid[3][6] c_mygrid[4][6] c_mygrid[5][6] c_mygrid[6][6] c_mygrid[7][6] c_mygrid[8][6] &
+	c_mygrid[1][7] c_mygrid[2][7] c_mygrid[3][7] c_mygrid[4][7] c_mygrid[5][7] c_mygrid[6][7] c_mygrid[7][7] c_mygrid[8][7] &
+	c_mygrid[1][8] c_mygrid[2][8] c_mygrid[3][8] c_mygrid[4][8] c_mygrid[5][8] c_mygrid[6][8] c_mygrid[7][8] c_mygrid[8][8]
 thermo_modify norm yes
 
 dump mydump_b all custom 1000 dump_b id c_b[*]
diff --git a/examples/snap/in.grid.python b/examples/snap/in.grid.python
new file mode 100644
index 0000000000..13fe6d0638
--- /dev/null
+++ b/examples/snap/in.grid.python
@@ -0,0 +1,61 @@
+# Demonstrate bispectrum per-atom and grid computes
+
+# Invoked from grid.py
+# pass in values for ngridx, ngridy, ngridz, twojmax
+
+# Initialize simulation
+
+variable nsteps equal 0
+variable nrep equal 1
+variable a equal 3.316
+
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice		custom ${a} a1 1 0 0 a2 0 1 0 a3 0 0 1 basis 0 0 0 basis 0.5 0.5 0.5
+
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	1 box
+create_atoms	1 box
+
+mass 1 180.88
+
+# define grid compute and atom compute
+
+group 		snapgroup type 1
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quad equal 0
+variable 	switch equal 1
+
+compute b all sna/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quad} switchflag ${switch}
+
+compute bgrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero}	quadraticflag ${quad} switchflag ${switch}
+
+# create dummy potential for neighbor list
+
+variable rcutneigh equal 2.0*${rcutfac}*${radelem}
+pair_style zero ${rcutneigh}
+pair_coeff * *
+
+# define output
+
+thermo_style	custom step temp ke pe vol c_bgrid[1][1]
+thermo_modify norm yes
+
+dump mydump_b all custom 1000 dump_b id c_b[*]
+
+# run
+
+run 0
diff --git a/examples/snap/in.grid.tri b/examples/snap/in.grid.tri
index 3c471d9b66..c984799e09 100644
--- a/examples/snap/in.grid.tri
+++ b/examples/snap/in.grid.tri
@@ -51,7 +51,7 @@ variable 	wj equal 1
 variable 	radelem equal 0.5
 variable 	bzero equal 0
 variable 	quad equal 0
-variable 	switch equal 0
+variable 	switch equal 1
 
 compute b all sna/atom &
 	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
@@ -65,46 +65,48 @@ compute mygrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} &
 
 # define output
 
+# mygrid is ngrid by (3+nbis) = 384x8
+
 thermo_style	custom step temp ke pe vol &
-		c_mygrid[1][4] c_mygrid[2][4] c_mygrid[3][4] c_mygrid[4][4] c_mygrid[5][4] c_mygrid[6][4] c_mygrid[7][4] c_mygrid[8][4] c_mygrid[9][4] &
-		c_mygrid[10][4] c_mygrid[11][4] c_mygrid[12][4] c_mygrid[13][4] c_mygrid[14][4] c_mygrid[15][4] c_mygrid[16][4] c_mygrid[17][4] c_mygrid[18][4] c_mygrid[19][4] &
- 		c_mygrid[20][4] c_mygrid[21][4] c_mygrid[22][4] c_mygrid[23][4] c_mygrid[24][4] c_mygrid[25][4] c_mygrid[26][4] c_mygrid[27][4] c_mygrid[28][4] c_mygrid[29][4] &
- 		c_mygrid[30][4] c_mygrid[31][4] c_mygrid[32][4] c_mygrid[33][4] c_mygrid[34][4] c_mygrid[35][4] c_mygrid[36][4] c_mygrid[37][4] c_mygrid[38][4] c_mygrid[39][4] &
- 		c_mygrid[40][4] c_mygrid[41][4] c_mygrid[42][4] c_mygrid[43][4] c_mygrid[44][4] c_mygrid[45][4] c_mygrid[46][4] c_mygrid[47][4] c_mygrid[48][4] c_mygrid[49][4] &
- 		c_mygrid[50][4] c_mygrid[51][4] c_mygrid[52][4] c_mygrid[53][4] c_mygrid[54][4] c_mygrid[55][4] c_mygrid[56][4] c_mygrid[57][4] c_mygrid[58][4] c_mygrid[59][4] &
- 		c_mygrid[60][4] c_mygrid[61][4] c_mygrid[62][4] c_mygrid[63][4] c_mygrid[64][4] c_mygrid[65][4] c_mygrid[66][4] c_mygrid[67][4] c_mygrid[68][4] c_mygrid[69][4] &
- 		c_mygrid[70][4] c_mygrid[71][4] c_mygrid[72][4] c_mygrid[73][4] c_mygrid[74][4] c_mygrid[75][4] c_mygrid[76][4] c_mygrid[77][4] c_mygrid[78][4] c_mygrid[79][4] &
- 		c_mygrid[80][4] c_mygrid[81][4] c_mygrid[82][4] c_mygrid[83][4] c_mygrid[84][4] c_mygrid[85][4] c_mygrid[86][4] c_mygrid[87][4] c_mygrid[88][4] c_mygrid[89][4] &
- 		c_mygrid[90][4] c_mygrid[91][4] c_mygrid[92][4] c_mygrid[93][4] c_mygrid[94][4] c_mygrid[95][4] c_mygrid[96][4] c_mygrid[97][4] c_mygrid[98][4] c_mygrid[99][4] &
-		c_mygrid[101][4] c_mygrid[102][4] c_mygrid[103][4] c_mygrid[104][4] c_mygrid[105][4] c_mygrid[106][4] c_mygrid[107][4] c_mygrid[108][4] c_mygrid[109][4] &
-		c_mygrid[110][4] c_mygrid[111][4] c_mygrid[112][4] c_mygrid[113][4] c_mygrid[114][4] c_mygrid[115][4] c_mygrid[116][4] c_mygrid[117][4] c_mygrid[118][4] c_mygrid[119][4] &
- 		c_mygrid[120][4] c_mygrid[121][4] c_mygrid[122][4] c_mygrid[123][4] c_mygrid[124][4] c_mygrid[125][4] c_mygrid[126][4] c_mygrid[127][4] c_mygrid[128][4] c_mygrid[129][4] &
- 		c_mygrid[130][4] c_mygrid[131][4] c_mygrid[132][4] c_mygrid[133][4] c_mygrid[134][4] c_mygrid[135][4] c_mygrid[136][4] c_mygrid[137][4] c_mygrid[138][4] c_mygrid[139][4] &
- 		c_mygrid[140][4] c_mygrid[141][4] c_mygrid[142][4] c_mygrid[143][4] c_mygrid[144][4] c_mygrid[145][4] c_mygrid[146][4] c_mygrid[147][4] c_mygrid[148][4] c_mygrid[149][4] &
- 		c_mygrid[150][4] c_mygrid[151][4] c_mygrid[152][4] c_mygrid[153][4] c_mygrid[154][4] c_mygrid[155][4] c_mygrid[156][4] c_mygrid[157][4] c_mygrid[158][4] c_mygrid[159][4] &
- 		c_mygrid[160][4] c_mygrid[161][4] c_mygrid[162][4] c_mygrid[163][4] c_mygrid[164][4] c_mygrid[165][4] c_mygrid[166][4] c_mygrid[167][4] c_mygrid[168][4] c_mygrid[169][4] &
- 		c_mygrid[170][4] c_mygrid[171][4] c_mygrid[172][4] c_mygrid[173][4] c_mygrid[174][4] c_mygrid[175][4] c_mygrid[176][4] c_mygrid[177][4] c_mygrid[178][4] c_mygrid[179][4] &
- 		c_mygrid[180][4] c_mygrid[181][4] c_mygrid[182][4] c_mygrid[183][4] c_mygrid[184][4] c_mygrid[185][4] c_mygrid[186][4] c_mygrid[187][4] c_mygrid[188][4] c_mygrid[189][4] &
- 		c_mygrid[190][4] c_mygrid[191][4] c_mygrid[192][4] c_mygrid[193][4] c_mygrid[194][4] c_mygrid[195][4] c_mygrid[196][4] c_mygrid[197][4] c_mygrid[198][4] c_mygrid[199][4] &
-		c_mygrid[201][4] c_mygrid[202][4] c_mygrid[203][4] c_mygrid[204][4] c_mygrid[205][4] c_mygrid[206][4] c_mygrid[207][4] c_mygrid[208][4] c_mygrid[209][4] &
-		c_mygrid[210][4] c_mygrid[211][4] c_mygrid[212][4] c_mygrid[213][4] c_mygrid[214][4] c_mygrid[215][4] c_mygrid[216][4] c_mygrid[217][4] c_mygrid[218][4] c_mygrid[219][4] &
- 		c_mygrid[220][4] c_mygrid[221][4] c_mygrid[222][4] c_mygrid[223][4] c_mygrid[224][4] c_mygrid[225][4] c_mygrid[226][4] c_mygrid[227][4] c_mygrid[228][4] c_mygrid[229][4] &
- 		c_mygrid[230][4] c_mygrid[231][4] c_mygrid[232][4] c_mygrid[233][4] c_mygrid[234][4] c_mygrid[235][4] c_mygrid[236][4] c_mygrid[237][4] c_mygrid[238][4] c_mygrid[239][4] &
- 		c_mygrid[240][4] c_mygrid[241][4] c_mygrid[242][4] c_mygrid[243][4] c_mygrid[244][4] c_mygrid[245][4] c_mygrid[246][4] c_mygrid[247][4] c_mygrid[248][4] c_mygrid[249][4] &
- 		c_mygrid[250][4] c_mygrid[251][4] c_mygrid[252][4] c_mygrid[253][4] c_mygrid[254][4] c_mygrid[255][4] c_mygrid[256][4] c_mygrid[257][4] c_mygrid[258][4] c_mygrid[259][4] &
- 		c_mygrid[260][4] c_mygrid[261][4] c_mygrid[262][4] c_mygrid[263][4] c_mygrid[264][4] c_mygrid[265][4] c_mygrid[266][4] c_mygrid[267][4] c_mygrid[268][4] c_mygrid[269][4] &
- 		c_mygrid[270][4] c_mygrid[271][4] c_mygrid[272][4] c_mygrid[273][4] c_mygrid[274][4] c_mygrid[275][4] c_mygrid[276][4] c_mygrid[277][4] c_mygrid[278][4] c_mygrid[279][4] &
- 		c_mygrid[280][4] c_mygrid[281][4] c_mygrid[282][4] c_mygrid[283][4] c_mygrid[284][4] c_mygrid[285][4] c_mygrid[286][4] c_mygrid[287][4] c_mygrid[288][4] c_mygrid[289][4] &
- 		c_mygrid[290][4] c_mygrid[291][4] c_mygrid[292][4] c_mygrid[293][4] c_mygrid[294][4] c_mygrid[295][4] c_mygrid[296][4] c_mygrid[297][4] c_mygrid[298][4] c_mygrid[299][4] &
-		c_mygrid[301][4] c_mygrid[302][4] c_mygrid[303][4] c_mygrid[304][4] c_mygrid[305][4] c_mygrid[306][4] c_mygrid[307][4] c_mygrid[308][4] c_mygrid[309][4] &
-		c_mygrid[310][4] c_mygrid[311][4] c_mygrid[312][4] c_mygrid[313][4] c_mygrid[314][4] c_mygrid[315][4] c_mygrid[316][4] c_mygrid[317][4] c_mygrid[318][4] c_mygrid[319][4] &
- 		c_mygrid[320][4] c_mygrid[321][4] c_mygrid[322][4] c_mygrid[323][4] c_mygrid[324][4] c_mygrid[325][4] c_mygrid[326][4] c_mygrid[327][4] c_mygrid[328][4] c_mygrid[329][4] &
- 		c_mygrid[330][4] c_mygrid[331][4] c_mygrid[332][4] c_mygrid[333][4] c_mygrid[334][4] c_mygrid[335][4] c_mygrid[336][4] c_mygrid[337][4] c_mygrid[338][4] c_mygrid[339][4] &
- 		c_mygrid[340][4] c_mygrid[341][4] c_mygrid[342][4] c_mygrid[343][4] c_mygrid[344][4] c_mygrid[345][4] c_mygrid[346][4] c_mygrid[347][4] c_mygrid[348][4] c_mygrid[349][4] &
- 		c_mygrid[350][4] c_mygrid[351][4] c_mygrid[352][4] c_mygrid[353][4] c_mygrid[354][4] c_mygrid[355][4] c_mygrid[356][4] c_mygrid[357][4] c_mygrid[358][4] c_mygrid[359][4] &
- 		c_mygrid[360][4] c_mygrid[361][4] c_mygrid[362][4] c_mygrid[363][4] c_mygrid[364][4] c_mygrid[365][4] c_mygrid[366][4] c_mygrid[367][4] c_mygrid[368][4] c_mygrid[369][4] &
- 		c_mygrid[370][4] c_mygrid[371][4] c_mygrid[372][4] c_mygrid[373][4] c_mygrid[374][4] c_mygrid[375][4] c_mygrid[376][4] c_mygrid[377][4] c_mygrid[378][4] c_mygrid[379][4] &
- 		c_mygrid[380][4] c_mygrid[381][4] c_mygrid[382][4] c_mygrid[383][4] c_mygrid[384][4]
+		c_mygrid[1][7] c_mygrid[2][7] c_mygrid[3][7] c_mygrid[4][7] c_mygrid[5][7] c_mygrid[6][7] c_mygrid[7][7] c_mygrid[8][7] c_mygrid[9][7] &
+		c_mygrid[10][7] c_mygrid[11][7] c_mygrid[12][7] c_mygrid[13][7] c_mygrid[14][7] c_mygrid[15][7] c_mygrid[16][7] c_mygrid[17][7] c_mygrid[18][7] c_mygrid[19][7] &
+ 		c_mygrid[20][7] c_mygrid[21][7] c_mygrid[22][7] c_mygrid[23][7] c_mygrid[24][7] c_mygrid[25][7] c_mygrid[26][7] c_mygrid[27][7] c_mygrid[28][7] c_mygrid[29][7] &
+ 		c_mygrid[30][7] c_mygrid[31][7] c_mygrid[32][7] c_mygrid[33][7] c_mygrid[34][7] c_mygrid[35][7] c_mygrid[36][7] c_mygrid[37][7] c_mygrid[38][7] c_mygrid[39][7] &
+ 		c_mygrid[40][7] c_mygrid[41][7] c_mygrid[42][7] c_mygrid[43][7] c_mygrid[44][7] c_mygrid[45][7] c_mygrid[46][7] c_mygrid[47][7] c_mygrid[48][7] c_mygrid[49][7] &
+ 		c_mygrid[50][7] c_mygrid[51][7] c_mygrid[52][7] c_mygrid[53][7] c_mygrid[54][7] c_mygrid[55][7] c_mygrid[56][7] c_mygrid[57][7] c_mygrid[58][7] c_mygrid[59][7] &
+ 		c_mygrid[60][7] c_mygrid[61][7] c_mygrid[62][7] c_mygrid[63][7] c_mygrid[64][7] c_mygrid[65][7] c_mygrid[66][7] c_mygrid[67][7] c_mygrid[68][7] c_mygrid[69][7] &
+ 		c_mygrid[70][7] c_mygrid[71][7] c_mygrid[72][7] c_mygrid[73][7] c_mygrid[74][7] c_mygrid[75][7] c_mygrid[76][7] c_mygrid[77][7] c_mygrid[78][7] c_mygrid[79][7] &
+ 		c_mygrid[80][7] c_mygrid[81][7] c_mygrid[82][7] c_mygrid[83][7] c_mygrid[84][7] c_mygrid[85][7] c_mygrid[86][7] c_mygrid[87][7] c_mygrid[88][7] c_mygrid[89][7] &
+ 		c_mygrid[90][7] c_mygrid[91][7] c_mygrid[92][7] c_mygrid[93][7] c_mygrid[94][7] c_mygrid[95][7] c_mygrid[96][7] c_mygrid[97][7] c_mygrid[98][7] c_mygrid[99][7] &
+		c_mygrid[101][7] c_mygrid[102][7] c_mygrid[103][7] c_mygrid[104][7] c_mygrid[105][7] c_mygrid[106][7] c_mygrid[107][7] c_mygrid[108][7] c_mygrid[109][7] &
+		c_mygrid[110][7] c_mygrid[111][7] c_mygrid[112][7] c_mygrid[113][7] c_mygrid[114][7] c_mygrid[115][7] c_mygrid[116][7] c_mygrid[117][7] c_mygrid[118][7] c_mygrid[119][7] &
+ 		c_mygrid[120][7] c_mygrid[121][7] c_mygrid[122][7] c_mygrid[123][7] c_mygrid[124][7] c_mygrid[125][7] c_mygrid[126][7] c_mygrid[127][7] c_mygrid[128][7] c_mygrid[129][7] &
+ 		c_mygrid[130][7] c_mygrid[131][7] c_mygrid[132][7] c_mygrid[133][7] c_mygrid[134][7] c_mygrid[135][7] c_mygrid[136][7] c_mygrid[137][7] c_mygrid[138][7] c_mygrid[139][7] &
+ 		c_mygrid[140][7] c_mygrid[141][7] c_mygrid[142][7] c_mygrid[143][7] c_mygrid[144][7] c_mygrid[145][7] c_mygrid[146][7] c_mygrid[147][7] c_mygrid[148][7] c_mygrid[149][7] &
+ 		c_mygrid[150][7] c_mygrid[151][7] c_mygrid[152][7] c_mygrid[153][7] c_mygrid[154][7] c_mygrid[155][7] c_mygrid[156][7] c_mygrid[157][7] c_mygrid[158][7] c_mygrid[159][7] &
+ 		c_mygrid[160][7] c_mygrid[161][7] c_mygrid[162][7] c_mygrid[163][7] c_mygrid[164][7] c_mygrid[165][7] c_mygrid[166][7] c_mygrid[167][7] c_mygrid[168][7] c_mygrid[169][7] &
+ 		c_mygrid[170][7] c_mygrid[171][7] c_mygrid[172][7] c_mygrid[173][7] c_mygrid[174][7] c_mygrid[175][7] c_mygrid[176][7] c_mygrid[177][7] c_mygrid[178][7] c_mygrid[179][7] &
+ 		c_mygrid[180][7] c_mygrid[181][7] c_mygrid[182][7] c_mygrid[183][7] c_mygrid[184][7] c_mygrid[185][7] c_mygrid[186][7] c_mygrid[187][7] c_mygrid[188][7] c_mygrid[189][7] &
+ 		c_mygrid[190][7] c_mygrid[191][7] c_mygrid[192][7] c_mygrid[193][7] c_mygrid[194][7] c_mygrid[195][7] c_mygrid[196][7] c_mygrid[197][7] c_mygrid[198][7] c_mygrid[199][7] &
+		c_mygrid[201][7] c_mygrid[202][7] c_mygrid[203][7] c_mygrid[204][7] c_mygrid[205][7] c_mygrid[206][7] c_mygrid[207][7] c_mygrid[208][7] c_mygrid[209][7] &
+		c_mygrid[210][7] c_mygrid[211][7] c_mygrid[212][7] c_mygrid[213][7] c_mygrid[214][7] c_mygrid[215][7] c_mygrid[216][7] c_mygrid[217][7] c_mygrid[218][7] c_mygrid[219][7] &
+ 		c_mygrid[220][7] c_mygrid[221][7] c_mygrid[222][7] c_mygrid[223][7] c_mygrid[224][7] c_mygrid[225][7] c_mygrid[226][7] c_mygrid[227][7] c_mygrid[228][7] c_mygrid[229][7] &
+ 		c_mygrid[230][7] c_mygrid[231][7] c_mygrid[232][7] c_mygrid[233][7] c_mygrid[234][7] c_mygrid[235][7] c_mygrid[236][7] c_mygrid[237][7] c_mygrid[238][7] c_mygrid[239][7] &
+ 		c_mygrid[240][7] c_mygrid[241][7] c_mygrid[242][7] c_mygrid[243][7] c_mygrid[244][7] c_mygrid[245][7] c_mygrid[246][7] c_mygrid[247][7] c_mygrid[248][7] c_mygrid[249][7] &
+ 		c_mygrid[250][7] c_mygrid[251][7] c_mygrid[252][7] c_mygrid[253][7] c_mygrid[254][7] c_mygrid[255][7] c_mygrid[256][7] c_mygrid[257][7] c_mygrid[258][7] c_mygrid[259][7] &
+ 		c_mygrid[260][7] c_mygrid[261][7] c_mygrid[262][7] c_mygrid[263][7] c_mygrid[264][7] c_mygrid[265][7] c_mygrid[266][7] c_mygrid[267][7] c_mygrid[268][7] c_mygrid[269][7] &
+ 		c_mygrid[270][7] c_mygrid[271][7] c_mygrid[272][7] c_mygrid[273][7] c_mygrid[274][7] c_mygrid[275][7] c_mygrid[276][7] c_mygrid[277][7] c_mygrid[278][7] c_mygrid[279][7] &
+ 		c_mygrid[280][7] c_mygrid[281][7] c_mygrid[282][7] c_mygrid[283][7] c_mygrid[284][7] c_mygrid[285][7] c_mygrid[286][7] c_mygrid[287][7] c_mygrid[288][7] c_mygrid[289][7] &
+ 		c_mygrid[290][7] c_mygrid[291][7] c_mygrid[292][7] c_mygrid[293][7] c_mygrid[294][7] c_mygrid[295][7] c_mygrid[296][7] c_mygrid[297][7] c_mygrid[298][7] c_mygrid[299][7] &
+		c_mygrid[301][7] c_mygrid[302][7] c_mygrid[303][7] c_mygrid[304][7] c_mygrid[305][7] c_mygrid[306][7] c_mygrid[307][7] c_mygrid[308][7] c_mygrid[309][7] &
+		c_mygrid[310][7] c_mygrid[311][7] c_mygrid[312][7] c_mygrid[313][7] c_mygrid[314][7] c_mygrid[315][7] c_mygrid[316][7] c_mygrid[317][7] c_mygrid[318][7] c_mygrid[319][7] &
+ 		c_mygrid[320][7] c_mygrid[321][7] c_mygrid[322][7] c_mygrid[323][7] c_mygrid[324][7] c_mygrid[325][7] c_mygrid[326][7] c_mygrid[327][7] c_mygrid[328][7] c_mygrid[329][7] &
+ 		c_mygrid[330][7] c_mygrid[331][7] c_mygrid[332][7] c_mygrid[333][7] c_mygrid[334][7] c_mygrid[335][7] c_mygrid[336][7] c_mygrid[337][7] c_mygrid[338][7] c_mygrid[339][7] &
+ 		c_mygrid[340][7] c_mygrid[341][7] c_mygrid[342][7] c_mygrid[343][7] c_mygrid[344][7] c_mygrid[345][7] c_mygrid[346][7] c_mygrid[347][7] c_mygrid[348][7] c_mygrid[349][7] &
+ 		c_mygrid[350][7] c_mygrid[351][7] c_mygrid[352][7] c_mygrid[353][7] c_mygrid[354][7] c_mygrid[355][7] c_mygrid[356][7] c_mygrid[357][7] c_mygrid[358][7] c_mygrid[359][7] &
+ 		c_mygrid[360][7] c_mygrid[361][7] c_mygrid[362][7] c_mygrid[363][7] c_mygrid[364][7] c_mygrid[365][7] c_mygrid[366][7] c_mygrid[367][7] c_mygrid[368][7] c_mygrid[369][7] &
+ 		c_mygrid[370][7] c_mygrid[371][7] c_mygrid[372][7] c_mygrid[373][7] c_mygrid[374][7] c_mygrid[375][7] c_mygrid[376][7] c_mygrid[377][7] c_mygrid[378][7] c_mygrid[379][7] &
+ 		c_mygrid[380][7] c_mygrid[381][7] c_mygrid[382][7] c_mygrid[383][7] c_mygrid[384][7]
 
 thermo_modify norm yes
 

From 4bfb5051237421cdef4501f9a3edb23f52589629 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 25 May 2020 16:35:50 -0600
Subject: [PATCH 010/585] Added reviewer response doc

---
 src/ReviewerResponse.tex | 59 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 59 insertions(+)
 create mode 100644 src/ReviewerResponse.tex

diff --git a/src/ReviewerResponse.tex b/src/ReviewerResponse.tex
new file mode 100644
index 0000000000..e29d756d78
--- /dev/null
+++ b/src/ReviewerResponse.tex
@@ -0,0 +1,59 @@
+\pdfoutput=1
+\documentclass[onecolumn,prb,showpacs,aps,superscriptaddress]{revtex4-1}
+%\documentclass[prb,showpacs,aps,superscriptaddress]{revtex4-1}
+
+
+\usepackage[english]{babel}
+\usepackage[ansinew]{inputenc}
+\usepackage{times}
+\usepackage{graphicx}
+\usepackage{graphics}
+\usepackage{amsmath}
+\usepackage{amsfonts}
+\usepackage{amssymb}
+\usepackage{amsbsy}
+\usepackage{dsfont}
+\usepackage{epstopdf}
+\usepackage{makeidx}
+%\usepackage{subfigure}
+\usepackage{color} 
+\usepackage{pgf}
+\usepackage{bm}
+\usepackage{tikz} 
+%\usepackage[normalem]{ulem}
+\usepackage{graphicx}  % needed for figures
+\usepackage{dcolumn}   % needed for some tables
+\usepackage{bm}        % for math
+\usepackage{amssymb}   % for math
+
+
+\begin{document}
+
+{\bf Title Here}
+
+
+\vspace{1cm}
+
+We thank the reviewers for their careful reading of the manuscript and their suggestions for improvement.  We have updated the manuscript accordingly.  Please see below for our detailed responses to the review comments.
+
+\vspace{2cm}
+
+
+\textbf{\underline{Reviewer 1:}}
+\begin{itemize}
+    \item  \textbf{Review Comment 1:} Blah blah
+    \item  \textbf{Author Reply 1:} Thank you for your review. We agree making the blha blah is a good idea. We added the following sentence to the Conclusions to address this point \\
+    ``Blah blah''
+    
+\end{itemize}
+
+\textbf{\underline{Reviewer 2:}}
+\begin{itemize}
+    \item  \textbf{Review Comment 1:} Blah blah
+    \item  \textbf{Author Reply 1:} Blah blah \\
+     
+\end{itemize}
+
+\end{document}
+
+

From 4295dd2dbcc9aae860607e823c440169c1cc23ae Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 25 May 2020 17:09:32 -0600
Subject: [PATCH 011/585] Wrong number

---
 src/ReviewerResponse.tex | 59 ----------------------------------------
 1 file changed, 59 deletions(-)
 delete mode 100644 src/ReviewerResponse.tex

diff --git a/src/ReviewerResponse.tex b/src/ReviewerResponse.tex
deleted file mode 100644
index e29d756d78..0000000000
--- a/src/ReviewerResponse.tex
+++ /dev/null
@@ -1,59 +0,0 @@
-\pdfoutput=1
-\documentclass[onecolumn,prb,showpacs,aps,superscriptaddress]{revtex4-1}
-%\documentclass[prb,showpacs,aps,superscriptaddress]{revtex4-1}
-
-
-\usepackage[english]{babel}
-\usepackage[ansinew]{inputenc}
-\usepackage{times}
-\usepackage{graphicx}
-\usepackage{graphics}
-\usepackage{amsmath}
-\usepackage{amsfonts}
-\usepackage{amssymb}
-\usepackage{amsbsy}
-\usepackage{dsfont}
-\usepackage{epstopdf}
-\usepackage{makeidx}
-%\usepackage{subfigure}
-\usepackage{color} 
-\usepackage{pgf}
-\usepackage{bm}
-\usepackage{tikz} 
-%\usepackage[normalem]{ulem}
-\usepackage{graphicx}  % needed for figures
-\usepackage{dcolumn}   % needed for some tables
-\usepackage{bm}        % for math
-\usepackage{amssymb}   % for math
-
-
-\begin{document}
-
-{\bf Title Here}
-
-
-\vspace{1cm}
-
-We thank the reviewers for their careful reading of the manuscript and their suggestions for improvement.  We have updated the manuscript accordingly.  Please see below for our detailed responses to the review comments.
-
-\vspace{2cm}
-
-
-\textbf{\underline{Reviewer 1:}}
-\begin{itemize}
-    \item  \textbf{Review Comment 1:} Blah blah
-    \item  \textbf{Author Reply 1:} Thank you for your review. We agree making the blha blah is a good idea. We added the following sentence to the Conclusions to address this point \\
-    ``Blah blah''
-    
-\end{itemize}
-
-\textbf{\underline{Reviewer 2:}}
-\begin{itemize}
-    \item  \textbf{Review Comment 1:} Blah blah
-    \item  \textbf{Author Reply 1:} Blah blah \\
-     
-\end{itemize}
-
-\end{document}
-
-

From cf6570d81283a356915bd4379ca807837988ccc9 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 2 Jul 2021 15:06:19 -0600
Subject: [PATCH 012/585] Tweaked comments in grid examples

---
 examples/snap/in.grid     |  3 +++
 examples/snap/in.grid.tri | 26 ++++++++++++++++++++------
 2 files changed, 23 insertions(+), 6 deletions(-)

diff --git a/examples/snap/in.grid b/examples/snap/in.grid
index 2702fccad1..44c42673e0 100644
--- a/examples/snap/in.grid
+++ b/examples/snap/in.grid
@@ -1,5 +1,8 @@
 # Demonstrate bispectrum computes
 
+# CORRECTNESS: thermo output for c_mygrid[*][1] and c_mygrid[*][8] should
+# match the values in dump_b: 108.173 3.21778 0.712238 7.06634 1.04273 
+  
 # Initialize simulation
 
 variable nsteps index 0
diff --git a/examples/snap/in.grid.tri b/examples/snap/in.grid.tri
index c984799e09..fc71c3a43f 100644
--- a/examples/snap/in.grid.tri
+++ b/examples/snap/in.grid.tri
@@ -1,5 +1,15 @@
 # Demonstrate bispectrum computes
 
+# This triclinic cell has 6 times the volume of a single bcc cube
+# and contains 12 atoms.  It is a 3x2x1 supercell
+# with each unit cell containing 2 atoms and the
+# reduced lattice vectors are [1 0 0], [1 1 0], and [1 1 1].
+# The grid is listed in x-fastest order
+# CORRECTNESS: thermo output for c_mygrid[*][7] should contain
+# the same 2 values that appear in c_mygrid[*][7] for in.grid,
+# 7.0663376 and 13.808803, corresponding to atom and insterstitial sites,
+# respectively, and with occurrences 12 and 36, respectively.
+
 # Initialize simulation
 
 variable nsteps index 0
@@ -11,13 +21,17 @@ variable ngridx equal 3*${ngrid}
 variable ngridy equal 2*${ngrid}
 variable ngridz equal 1*${ngrid}
 
+variable nrepx equal 1*${nrep}
+variable nrepy equal 1*${nrep}
+variable nrepz equal 1*${nrep}
+
 units		metal
 
 # generate the box and atom positions using a BCC lattice
 
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
+variable nx equal ${nrepx}
+variable ny equal ${nrepy}
+variable nz equal ${nrepz}
 
 boundary	p p p
 
@@ -78,7 +92,7 @@ thermo_style	custom step temp ke pe vol &
  		c_mygrid[70][7] c_mygrid[71][7] c_mygrid[72][7] c_mygrid[73][7] c_mygrid[74][7] c_mygrid[75][7] c_mygrid[76][7] c_mygrid[77][7] c_mygrid[78][7] c_mygrid[79][7] &
  		c_mygrid[80][7] c_mygrid[81][7] c_mygrid[82][7] c_mygrid[83][7] c_mygrid[84][7] c_mygrid[85][7] c_mygrid[86][7] c_mygrid[87][7] c_mygrid[88][7] c_mygrid[89][7] &
  		c_mygrid[90][7] c_mygrid[91][7] c_mygrid[92][7] c_mygrid[93][7] c_mygrid[94][7] c_mygrid[95][7] c_mygrid[96][7] c_mygrid[97][7] c_mygrid[98][7] c_mygrid[99][7] &
-		c_mygrid[101][7] c_mygrid[102][7] c_mygrid[103][7] c_mygrid[104][7] c_mygrid[105][7] c_mygrid[106][7] c_mygrid[107][7] c_mygrid[108][7] c_mygrid[109][7] &
+		c_mygrid[100][7] c_mygrid[101][7] c_mygrid[102][7] c_mygrid[103][7] c_mygrid[104][7] c_mygrid[105][7] c_mygrid[106][7] c_mygrid[107][7] c_mygrid[108][7] c_mygrid[109][7] &
 		c_mygrid[110][7] c_mygrid[111][7] c_mygrid[112][7] c_mygrid[113][7] c_mygrid[114][7] c_mygrid[115][7] c_mygrid[116][7] c_mygrid[117][7] c_mygrid[118][7] c_mygrid[119][7] &
  		c_mygrid[120][7] c_mygrid[121][7] c_mygrid[122][7] c_mygrid[123][7] c_mygrid[124][7] c_mygrid[125][7] c_mygrid[126][7] c_mygrid[127][7] c_mygrid[128][7] c_mygrid[129][7] &
  		c_mygrid[130][7] c_mygrid[131][7] c_mygrid[132][7] c_mygrid[133][7] c_mygrid[134][7] c_mygrid[135][7] c_mygrid[136][7] c_mygrid[137][7] c_mygrid[138][7] c_mygrid[139][7] &
@@ -88,7 +102,7 @@ thermo_style	custom step temp ke pe vol &
  		c_mygrid[170][7] c_mygrid[171][7] c_mygrid[172][7] c_mygrid[173][7] c_mygrid[174][7] c_mygrid[175][7] c_mygrid[176][7] c_mygrid[177][7] c_mygrid[178][7] c_mygrid[179][7] &
  		c_mygrid[180][7] c_mygrid[181][7] c_mygrid[182][7] c_mygrid[183][7] c_mygrid[184][7] c_mygrid[185][7] c_mygrid[186][7] c_mygrid[187][7] c_mygrid[188][7] c_mygrid[189][7] &
  		c_mygrid[190][7] c_mygrid[191][7] c_mygrid[192][7] c_mygrid[193][7] c_mygrid[194][7] c_mygrid[195][7] c_mygrid[196][7] c_mygrid[197][7] c_mygrid[198][7] c_mygrid[199][7] &
-		c_mygrid[201][7] c_mygrid[202][7] c_mygrid[203][7] c_mygrid[204][7] c_mygrid[205][7] c_mygrid[206][7] c_mygrid[207][7] c_mygrid[208][7] c_mygrid[209][7] &
+		c_mygrid[200][7] c_mygrid[201][7] c_mygrid[202][7] c_mygrid[203][7] c_mygrid[204][7] c_mygrid[205][7] c_mygrid[206][7] c_mygrid[207][7] c_mygrid[208][7] c_mygrid[209][7] &
 		c_mygrid[210][7] c_mygrid[211][7] c_mygrid[212][7] c_mygrid[213][7] c_mygrid[214][7] c_mygrid[215][7] c_mygrid[216][7] c_mygrid[217][7] c_mygrid[218][7] c_mygrid[219][7] &
  		c_mygrid[220][7] c_mygrid[221][7] c_mygrid[222][7] c_mygrid[223][7] c_mygrid[224][7] c_mygrid[225][7] c_mygrid[226][7] c_mygrid[227][7] c_mygrid[228][7] c_mygrid[229][7] &
  		c_mygrid[230][7] c_mygrid[231][7] c_mygrid[232][7] c_mygrid[233][7] c_mygrid[234][7] c_mygrid[235][7] c_mygrid[236][7] c_mygrid[237][7] c_mygrid[238][7] c_mygrid[239][7] &
@@ -98,7 +112,7 @@ thermo_style	custom step temp ke pe vol &
  		c_mygrid[270][7] c_mygrid[271][7] c_mygrid[272][7] c_mygrid[273][7] c_mygrid[274][7] c_mygrid[275][7] c_mygrid[276][7] c_mygrid[277][7] c_mygrid[278][7] c_mygrid[279][7] &
  		c_mygrid[280][7] c_mygrid[281][7] c_mygrid[282][7] c_mygrid[283][7] c_mygrid[284][7] c_mygrid[285][7] c_mygrid[286][7] c_mygrid[287][7] c_mygrid[288][7] c_mygrid[289][7] &
  		c_mygrid[290][7] c_mygrid[291][7] c_mygrid[292][7] c_mygrid[293][7] c_mygrid[294][7] c_mygrid[295][7] c_mygrid[296][7] c_mygrid[297][7] c_mygrid[298][7] c_mygrid[299][7] &
-		c_mygrid[301][7] c_mygrid[302][7] c_mygrid[303][7] c_mygrid[304][7] c_mygrid[305][7] c_mygrid[306][7] c_mygrid[307][7] c_mygrid[308][7] c_mygrid[309][7] &
+		c_mygrid[300][7] c_mygrid[301][7] c_mygrid[302][7] c_mygrid[303][7] c_mygrid[304][7] c_mygrid[305][7] c_mygrid[306][7] c_mygrid[307][7] c_mygrid[308][7] c_mygrid[309][7] &
 		c_mygrid[310][7] c_mygrid[311][7] c_mygrid[312][7] c_mygrid[313][7] c_mygrid[314][7] c_mygrid[315][7] c_mygrid[316][7] c_mygrid[317][7] c_mygrid[318][7] c_mygrid[319][7] &
  		c_mygrid[320][7] c_mygrid[321][7] c_mygrid[322][7] c_mygrid[323][7] c_mygrid[324][7] c_mygrid[325][7] c_mygrid[326][7] c_mygrid[327][7] c_mygrid[328][7] c_mygrid[329][7] &
  		c_mygrid[330][7] c_mygrid[331][7] c_mygrid[332][7] c_mygrid[333][7] c_mygrid[334][7] c_mygrid[335][7] c_mygrid[336][7] c_mygrid[337][7] c_mygrid[338][7] c_mygrid[339][7] &

From 442585313c4e8c9ba03419987a44266412acaa33 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 2 Jul 2021 15:11:14 -0600
Subject: [PATCH 013/585] Test

---
 examples/snap/in.grid.tri | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/snap/in.grid.tri b/examples/snap/in.grid.tri
index fc71c3a43f..da87774107 100644
--- a/examples/snap/in.grid.tri
+++ b/examples/snap/in.grid.tri
@@ -1,4 +1,4 @@
-# Demonstrate bispectrum computes
+# Demonstrate bispectrum computes for triclinic cell
 
 # This triclinic cell has 6 times the volume of a single bcc cube
 # and contains 12 atoms.  It is a 3x2x1 supercell

From e102864c2dd9bf56b9a87808e98ac9b7042cff41 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 2 Jul 2021 15:13:40 -0600
Subject: [PATCH 014/585] Test2

---
 examples/snap/in.grid.tri | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/examples/snap/in.grid.tri b/examples/snap/in.grid.tri
index da87774107..a5b2453c3b 100644
--- a/examples/snap/in.grid.tri
+++ b/examples/snap/in.grid.tri
@@ -1,6 +1,7 @@
 # Demonstrate bispectrum computes for triclinic cell
 
-# This triclinic cell has 6 times the volume of a single bcc cube
+# This triclinic cell has 6 times the volume of the single
+# unit cell used by in.grid
 # and contains 12 atoms.  It is a 3x2x1 supercell
 # with each unit cell containing 2 atoms and the
 # reduced lattice vectors are [1 0 0], [1 1 0], and [1 1 1].

From 01475cb3a84005ddde51411c97c4f5f1eb353d71 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 2 Jul 2021 15:35:59 -0600
Subject: [PATCH 015/585] Test3

---
 examples/snap/in.grid.tri | 1 +
 1 file changed, 1 insertion(+)

diff --git a/examples/snap/in.grid.tri b/examples/snap/in.grid.tri
index a5b2453c3b..201f763eeb 100644
--- a/examples/snap/in.grid.tri
+++ b/examples/snap/in.grid.tri
@@ -131,3 +131,4 @@ dump mydump_b all custom 1000 dump_b id c_b[*]
 
 run 0
 
+

From 39039d261f39966bad202ded3c5244065f323aa3 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 2 Jul 2021 15:37:49 -0600
Subject: [PATCH 016/585] Test6

---
 examples/snap/in.grid.tri | 1 +
 1 file changed, 1 insertion(+)

diff --git a/examples/snap/in.grid.tri b/examples/snap/in.grid.tri
index 201f763eeb..f375c18c42 100644
--- a/examples/snap/in.grid.tri
+++ b/examples/snap/in.grid.tri
@@ -132,3 +132,4 @@ dump mydump_b all custom 1000 dump_b id c_b[*]
 run 0
 
 
+

From e17ace385ddc6d00a485c1c8fd04989526462d6f Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 2 Jul 2021 17:47:45 -0600
Subject: [PATCH 017/585] First pass at distributed memory for grid

---
 src/SNAP/compute_sna_grid.cpp |  93 +++++++-------
 src/compute_grid.cpp          | 224 ++++++++++++++++++++--------------
 src/compute_grid.h            |  17 ++-
 3 files changed, 194 insertions(+), 140 deletions(-)

diff --git a/src/SNAP/compute_sna_grid.cpp b/src/SNAP/compute_sna_grid.cpp
index a9f3b6c3fb..196819008c 100644
--- a/src/SNAP/compute_sna_grid.cpp
+++ b/src/SNAP/compute_sna_grid.cpp
@@ -182,66 +182,75 @@ void ComputeSNAGrid::compute_array()
   
   snaptr->grow_rij(ntotal);
 
-  printf("ngrid = %d\n",ngrid);
-  for (int igrid = 0; igrid < ngrid; igrid++) {
-    if (!grid_local[igrid]) continue;
-    const double xtmp = grid[igrid][0];
-    const double ytmp = grid[igrid][1];
-    const double ztmp = grid[igrid][2];
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+	const int igrid = iz*(nx*ny) + iy*nx + ix;
+	const double xtmp = grid[igrid][0];
+	const double ytmp = grid[igrid][1];
+	const double ztmp = grid[igrid][2];
 
-    // rij[][3] = displacements between atom I and those neighbors
-    // inside = indices of neighbors of I within cutoff
-    // typej = types of neighbors of I within cutoff
+	// rij[][3] = displacements between atom I and those neighbors
+	// inside = indices of neighbors of I within cutoff
+	// typej = types of neighbors of I within cutoff
 
-    int ninside = 0;
-    for (int j = 0; j < ntotal; j++) {
+	int ninside = 0;
+	for (int j = 0; j < ntotal; j++) {
 
-      // check that j is in compute group
+	  // check that j is in compute group
 
-      if (!(mask[j] & groupbit)) continue;
+	  if (!(mask[j] & groupbit)) continue;
 
-      const double delx = xtmp - x[j][0];
-      const double dely = ytmp - x[j][1];
-      const double delz = ztmp - x[j][2];
-      const double rsq = delx*delx + dely*dely + delz*delz;
-      int jtype = type[j];
-      if (rsq < cutsq[jtype][jtype] && rsq>1e-20) {
-	//        printf("ninside = %d\n",ninside);
-        snaptr->rij[ninside][0] = delx;
-        snaptr->rij[ninside][1] = dely;
-        snaptr->rij[ninside][2] = delz;
-        snaptr->inside[ninside] = j;
-        snaptr->wj[ninside] = wjelem[jtype];
-        snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
-        ninside++;
-      }
-    }
+	  const double delx = xtmp - x[j][0];
+	  const double dely = ytmp - x[j][1];
+	  const double delz = ztmp - x[j][2];
+	  const double rsq = delx*delx + dely*dely + delz*delz;
+	  int jtype = type[j];
+	  if (rsq < cutsq[jtype][jtype] && rsq>1e-20) {
+	    snaptr->rij[ninside][0] = delx;
+	    snaptr->rij[ninside][1] = dely;
+	    snaptr->rij[ninside][2] = delz;
+	    snaptr->inside[ninside] = j;
+	    snaptr->wj[ninside] = wjelem[jtype];
+	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
+	    ninside++;
+	  }
+	}
 
-    snaptr->compute_ui(ninside);
-    snaptr->compute_zi();
-    snaptr->compute_bi();
-    for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-      grid[igrid][size_array_cols_base+icoeff] = snaptr->blist[icoeff];
-    //    printf("igrid = %d %g %g %g %d B0 = %g\n",igrid,xtmp,ytmp,ztmp,ninside,sna[igrid][size_array_cols_base+0]);
-    if (quadraticflag) {
-      int ncount = ncoeff;
-      for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-        double bi = snaptr->blist[icoeff];
+	snaptr->compute_ui(ninside);
+	snaptr->compute_zi();
+	snaptr->compute_bi();
+	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+	  gridlocal[size_array_cols_base+icoeff][iz][iy][ix] = snaptr->blist[icoeff];
+	if (quadraticflag) {
+	  int ncount = ncoeff;
+	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	    double bi = snaptr->blist[icoeff];
 
-        // diagonal element of quadratic matrix
+	    // diagonal element of quadratic matrix
 
-        grid[igrid][size_array_cols_base+ncount++] = 0.5*bi*bi;
+	    gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = 0.5*bi*bi;
 
         // upper-triangular elements of quadratic matrix
 
         for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-          grid[igrid][size_array_cols_base+ncount++] = bi*snaptr->blist[jcoeff];
+          gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = bi*snaptr->blist[jcoeff];
       }
     }
   }
+
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+	const int igrid = iz*(nx*ny) + iy*nx + ix;
+	for (int j = 0; j < nvalues; j++)
+	  grid[igrid][size_array_cols_base + j] = gridlocal[size_array_cols_base + j][iz][iy][ix];
+      }
   MPI_Allreduce(&grid[0][0],&gridall[0][0],ngrid*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
+
 }
 
+
 /* ----------------------------------------------------------------------
    memory usage
 ------------------------------------------------------------------------- */
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 011dafa030..b16a51b739 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -21,13 +21,14 @@
 #include "force.h"
 #include "memory.h"
 #include "error.h"
+#include "comm.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
 ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), grid(NULL), grid_local(NULL)
+  Compute(lmp, narg, arg), grid(NULL), local_flags(NULL), gridlocal(NULL)
 {
   if (narg < 6) error->all(FLERR,"Illegal compute grid command");
 
@@ -59,7 +60,8 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
 ComputeGrid::~ComputeGrid()
 {
   memory->destroy(grid);
-  memory->destroy(grid_local);
+  memory->destroy(local_flags);
+  memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -72,7 +74,118 @@ void ComputeGrid::init()
 
 void ComputeGrid::setup()
 {
- 
+
+  set_grid_global();
+  set_grid_local();
+  allocate();
+  assign_coords();
+  assign_local_flags();
+}
+
+/* ----------------------------------------------------------------------
+   convert global array index to box coords
+------------------------------------------------------------------------- */
+
+void ComputeGrid::grid2x(int igrid, double *x)
+{
+  int iz = igrid / (nx*ny);
+  igrid -= iz * (nx*ny);
+  int iy = igrid / nx;
+  igrid -= iy * nx;
+  int ix = igrid;
+
+  x[0] = ix*delx;
+  x[1] = iy*dely;
+  x[2] = iz*delz;
+
+  if (triclinic) domain->lamda2x(x, x);
+
+}
+
+/* ----------------------------------------------------------------------
+   check if grid point is local
+------------------------------------------------------------------------- */
+
+int ComputeGrid::check_local(int igrid)
+{
+  double x[3];
+
+  int iz = igrid / (nx*ny);
+  igrid -= iz * (nx*ny);
+  int iy = igrid / nx;
+  igrid -= iy * nx;
+  int ix = igrid;
+
+  x[0] = ix*delx;
+  x[1] = iy*dely;
+  x[2] = iz*delz;
+
+  int islocal = 
+    x[0] >= sublo[0] && x[0] < subhi[0] &&
+    x[1] >= sublo[1] && x[1] < subhi[1] &&
+    x[2] >= sublo[2] && x[2] < subhi[2];
+
+  return islocal;
+}
+
+/* ----------------------------------------------------------------------
+   copy coords to global array
+------------------------------------------------------------------------- */
+
+void ComputeGrid::assign_coords()
+{
+  double x[3];
+  for (int igrid = 0; igrid < ngrid; igrid++) {
+    grid2x(igrid,x);
+    grid[igrid][0] = x[0];
+    grid[igrid][1] = x[1];
+    grid[igrid][2] = x[2];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   copy coords to global array
+------------------------------------------------------------------------- */
+
+void ComputeGrid::assign_local_flags()
+{
+  double x[3];
+  for (int igrid = 0; igrid < ngrid; igrid++) {
+    if (check_local(igrid))
+      local_flags[igrid] = 1;
+    else {
+      local_flags[igrid] = 0;
+      memset(grid[igrid],0,size_array_cols);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate arrays
+------------------------------------------------------------------------- */
+
+void ComputeGrid::allocate()
+{
+  // allocate arrays
+
+  memory->destroy(grid);
+  memory->destroy(local_flags);
+  memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+  memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
+  memory->create(gridall,size_array_rows,size_array_cols,"grid:gridall");
+  memory->create(local_flags,size_array_rows,"grid:local_flags");
+  memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
+                          nxlo,nxhi,"grid:gridlocal");
+  array = gridall;
+}
+
+
+/* ----------------------------------------------------------------------
+   set global grid
+------------------------------------------------------------------------- */
+
+void ComputeGrid::set_grid_global()
+{
  // calculate grid layout
 
   triclinic = domain->triclinic;
@@ -100,105 +213,31 @@ void ComputeGrid::setup()
   delx = 1.0/delxinv;
   dely = 1.0/delyinv;
   delz = 1.0/delzinv;
-
-  allocate();
-  assign_grid_coords();
-  assign_grid_local();
 }
 
 /* ----------------------------------------------------------------------
-   convert global array index to box coords
+   set local subset of grid that I own
+   n xyz lo/hi = 3d brick that I own (inclusive)
 ------------------------------------------------------------------------- */
 
-void ComputeGrid::grid2x(int igrid, double *x)
+void ComputeGrid::set_grid_local()
 {
-  int iz = igrid / (nx*ny);
-  igrid -= iz * (nx*ny);
-  int iy = igrid / nx;
-  igrid -= iy * nx;
-  int ix = igrid;
+  // global indices of grid range from 0 to N-1
+  // nlo,nhi = lower/upper limits of the 3d sub-brick of
+  //   global grid that I own without ghost cells
 
-  x[0] = ix*delx;
-  x[1] = iy*dely;
-  x[2] = iz*delz;
+  nxlo = static_cast<int> (comm->xsplit[comm->myloc[0]] * nx);
+  nxhi = static_cast<int> (comm->xsplit[comm->myloc[0]+1] * nx) - 1;
 
-  if (triclinic) domain->lamda2x(x, x);
+  nylo = static_cast<int> (comm->ysplit[comm->myloc[1]] * ny);
+  nyhi = static_cast<int> (comm->ysplit[comm->myloc[1]+1] * ny) - 1;
 
+  nzlo = static_cast<int> (comm->zsplit[comm->myloc[2]] * nz);
+  nzhi = static_cast<int> (comm->zsplit[comm->myloc[2]+1] * nz) - 1;
+
+  ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
 }
 
-/* ----------------------------------------------------------------------
-   check if grid point is local
-------------------------------------------------------------------------- */
-
-int ComputeGrid::check_grid_local(int igrid)
-{
-  double x[3];
-
-  int iz = igrid / (nx*ny);
-  igrid -= iz * (nx*ny);
-  int iy = igrid / nx;
-  igrid -= iy * nx;
-  int ix = igrid;
-
-  x[0] = ix*delx;
-  x[1] = iy*dely;
-  x[2] = iz*delz;
-
-  int islocal = 
-    x[0] >= sublo[0] && x[0] < subhi[0] &&
-    x[1] >= sublo[1] && x[1] < subhi[1] &&
-    x[2] >= sublo[2] && x[2] < subhi[2];
-
-  return islocal;
-}
-
-/* ----------------------------------------------------------------------
-   copy coords to global array
-------------------------------------------------------------------------- */
-
-void ComputeGrid::assign_grid_coords()
-{
-  double x[3];
-  for (int igrid = 0; igrid < ngrid; igrid++) {
-    grid2x(igrid,x);
-    grid[igrid][0] = x[0];
-    grid[igrid][1] = x[1];
-    grid[igrid][2] = x[2];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   copy coords to global array
-------------------------------------------------------------------------- */
-
-void ComputeGrid::assign_grid_local()
-{
-  double x[3];
-  for (int igrid = 0; igrid < ngrid; igrid++) {
-    if (check_grid_local(igrid))
-      grid_local[igrid] = 1;
-    else {
-      grid_local[igrid] = 0;
-      memset(grid[igrid],0,size_array_cols);
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   free and reallocate arrays
-------------------------------------------------------------------------- */
-
-void ComputeGrid::allocate()
-{
-  // grow global array if necessary
-
-  memory->destroy(grid);
-  memory->destroy(grid_local);
-  memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
-  memory->create(gridall,size_array_rows,size_array_cols,"grid:gridall");
-  memory->create(grid_local,size_array_rows,"grid:grid_local");
-  array = gridall;
-}
 /* ----------------------------------------------------------------------
    memory usage of local data
 ------------------------------------------------------------------------- */
@@ -207,6 +246,7 @@ double ComputeGrid::memory_usage()
 {
   double nbytes = size_array_rows*size_array_cols * 
     sizeof(double);                             // grid
-  nbytes += size_array_rows*sizeof(int); // grid_local
+  nbytes += size_array_rows*sizeof(int); // local_flags
+  nbytes += size_array_cols*ngridlocal*sizeof(double); // gridlocal
   return nbytes;
 }
diff --git a/src/compute_grid.h b/src/compute_grid.h
index a1c938db2e..7e1a4d706b 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -30,11 +30,14 @@ class ComputeGrid : public Compute {
   double memory_usage();
 
  protected:
-  int nx, ny, nz;                      // grid dimensions
-  int ngrid;                           // number of grid points
+  int nx, ny, nz;                      // global grid dimensions
+  int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
+  int ngrid;                           // number of global grid points
+  int ngridlocal;                      // number of local grid points
   int nvalues;                         // number of values per grid point
   double **grid;                       // global grid
   double **gridall;                    // global grid summed over procs
+  double ****gridlocal;                // local grid
   int triclinic;                       // triclinic flag
   double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)
   double *sublo, *subhi;               // subdomain info (units real/ortho or reduced/tri)
@@ -43,12 +46,14 @@ class ComputeGrid : public Compute {
   int nargbase;                        // number of base class args 
   double cutmax;                       // largest cutoff distance
   int size_array_cols_base;            // number of columns used for coords, etc.
-  int *grid_local;                     // local flag for each grid point
+  int *local_flags;                    // local flag for each grid point
   void allocate();
   void grid2x(int, double*);           // convert grid point to coord
-  void assign_grid_coords();           // assign coords for grid
-  void assign_grid_local();            // set local flag for each grid point
-  int check_grid_local(int);           // check if grid point is local
+  void assign_coords();                // assign coords for grid
+  void assign_local_flags();           // set local flag for each grid point
+  int check_local(int);                // check if grid point is local
+  void set_grid_global();              // set global grid
+  void set_grid_local();               // set bounds for local grid
  private:
 };
 

From 4c22f094de1c0a5632c3514974f75bc6e2c85c78 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 2 Jul 2021 18:15:55 -0600
Subject: [PATCH 018/585] Minor tweak

---
 src/compute_grid.cpp | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index b16a51b739..1939dd544e 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -74,7 +74,6 @@ void ComputeGrid::init()
 
 void ComputeGrid::setup()
 {
-
   set_grid_global();
   set_grid_local();
   allocate();
@@ -149,7 +148,6 @@ void ComputeGrid::assign_coords()
 
 void ComputeGrid::assign_local_flags()
 {
-  double x[3];
   for (int igrid = 0; igrid < ngrid; igrid++) {
     if (check_local(igrid))
       local_flags[igrid] = 1;

From 07db7a40955ebb356ea16166985b1b296d1d8bb3 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 14 Jul 2021 13:35:05 -0600
Subject: [PATCH 019/585] Changed to different check_local()

---
 src/SNAP/compute_sna_grid.cpp |  6 +--
 src/compute_grid.cpp          | 75 ++++++++++++++++++++++++++---------
 src/compute_grid.h            |  3 ++
 3 files changed, 63 insertions(+), 21 deletions(-)

diff --git a/src/SNAP/compute_sna_grid.cpp b/src/SNAP/compute_sna_grid.cpp
index 196819008c..d2c2ae74ca 100644
--- a/src/SNAP/compute_sna_grid.cpp
+++ b/src/SNAP/compute_sna_grid.cpp
@@ -231,10 +231,10 @@ void ComputeSNAGrid::compute_array()
 
 	    gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = 0.5*bi*bi;
 
-        // upper-triangular elements of quadratic matrix
+	    // upper-triangular elements of quadratic matrix
 
-        for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-          gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = bi*snaptr->blist[jcoeff];
+	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
+	      gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = bi*snaptr->blist[jcoeff];
       }
     }
   }
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 1939dd544e..3cbcb2c2db 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -53,6 +53,7 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
 
   size_array_rows = ngrid = nx*ny*nz;
   size_array_cols_base = 3;
+  gridlocal_allocated = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -61,7 +62,8 @@ ComputeGrid::~ComputeGrid()
 {
   memory->destroy(grid);
   memory->destroy(local_flags);
-  memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+  if (gridlocal_allocated)
+    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -101,28 +103,59 @@ void ComputeGrid::grid2x(int igrid, double *x)
 
 }
 
+/* ----------------------------------------------------------------------
+   convert global array index to box coords
+------------------------------------------------------------------------- */
+
+void ComputeGrid::grid2ix(int igrid, int& ix, int& iy, int& iz)
+{
+  iz = igrid / (nx*ny);
+  igrid -= iz * (nx*ny);
+  iy = igrid / nx;
+  igrid -= iy * nx;
+  ix = igrid;
+}
+
+// /* ----------------------------------------------------------------------
+//    check if grid point is local
+// ------------------------------------------------------------------------- */
+
+// int ComputeGrid::check_local(int igrid)
+// {
+//   double x[3];
+
+//   int iz = igrid / (nx*ny);
+//   igrid -= iz * (nx*ny);
+//   int iy = igrid / nx;
+//   igrid -= iy * nx;
+//   int ix = igrid;
+
+//   x[0] = ix*delx;
+//   x[1] = iy*dely;
+//   x[2] = iz*delz;
+
+//   int islocal = 
+//     x[0] >= sublo[0] && x[0] < subhi[0] &&
+//     x[1] >= sublo[1] && x[1] < subhi[1] &&
+//     x[2] >= sublo[2] && x[2] < subhi[2];
+
+//   return islocal;
+// }
+
 /* ----------------------------------------------------------------------
    check if grid point is local
 ------------------------------------------------------------------------- */
 
 int ComputeGrid::check_local(int igrid)
 {
-  double x[3];
+  int ix, iy, iz;
 
-  int iz = igrid / (nx*ny);
-  igrid -= iz * (nx*ny);
-  int iy = igrid / nx;
-  igrid -= iy * nx;
-  int ix = igrid;
-
-  x[0] = ix*delx;
-  x[1] = iy*dely;
-  x[2] = iz*delz;
+  grid2ix(igrid, ix, iy, iz);
 
   int islocal = 
-    x[0] >= sublo[0] && x[0] < subhi[0] &&
-    x[1] >= sublo[1] && x[1] < subhi[1] &&
-    x[2] >= sublo[2] && x[2] < subhi[2];
+    ix >= nxlo && ix <= nxhi &&
+    iy >= nylo && iy <= nyhi &&
+    iz >= nzlo && iz <= nzhi;
 
   return islocal;
 }
@@ -153,7 +186,7 @@ void ComputeGrid::assign_local_flags()
       local_flags[igrid] = 1;
     else {
       local_flags[igrid] = 0;
-      memset(grid[igrid],0,size_array_cols);
+      memset(grid[igrid],0,size_array_cols * sizeof(double));
     }
   }
 }
@@ -168,12 +201,16 @@ void ComputeGrid::allocate()
 
   memory->destroy(grid);
   memory->destroy(local_flags);
-  memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+  if (gridlocal_allocated)
+    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
   memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
   memory->create(gridall,size_array_rows,size_array_cols,"grid:gridall");
   memory->create(local_flags,size_array_rows,"grid:local_flags");
-  memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
-                          nxlo,nxhi,"grid:gridlocal");
+  if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
+    gridlocal_allocated = 1;
+    memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
+			    nxlo,nxhi,"grid:gridlocal");
+  }
   array = gridall;
 }
 
@@ -234,6 +271,8 @@ void ComputeGrid::set_grid_local()
   nzhi = static_cast<int> (comm->zsplit[comm->myloc[2]+1] * nz) - 1;
 
   ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
+
+  printf("me = %d n = %d x %d %d y %d %d z %d %d \n", comm->me, ngridlocal, nxlo, nxhi, nylo, nyhi, nzlo, nzhi);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/compute_grid.h b/src/compute_grid.h
index 7e1a4d706b..1b2797732d 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -47,8 +47,11 @@ class ComputeGrid : public Compute {
   double cutmax;                       // largest cutoff distance
   int size_array_cols_base;            // number of columns used for coords, etc.
   int *local_flags;                    // local flag for each grid point
+  int gridlocal_allocated;             // shows if gridlocal allocated
+
   void allocate();
   void grid2x(int, double*);           // convert grid point to coord
+  void grid2ix(int, int&, int&, int&); // convert grid point to ix, iy, iz
   void assign_coords();                // assign coords for grid
   void assign_local_flags();           // set local flag for each grid point
   int check_local(int);                // check if grid point is local

From 6378d1d128612d3ee6f214bebcb88df54604a7fc Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 14 Jul 2021 13:50:49 -0600
Subject: [PATCH 020/585] Moved SNAP files to ML-SNAP

---
 src/{SNAP => ML-SNAP}/compute_sna_grid.cpp | 0
 src/{SNAP => ML-SNAP}/compute_sna_grid.h   | 0
 2 files changed, 0 insertions(+), 0 deletions(-)
 rename src/{SNAP => ML-SNAP}/compute_sna_grid.cpp (100%)
 rename src/{SNAP => ML-SNAP}/compute_sna_grid.h (100%)

diff --git a/src/SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
similarity index 100%
rename from src/SNAP/compute_sna_grid.cpp
rename to src/ML-SNAP/compute_sna_grid.cpp
diff --git a/src/SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h
similarity index 100%
rename from src/SNAP/compute_sna_grid.h
rename to src/ML-SNAP/compute_sna_grid.h

From 614c3bc5b9905ba6c306a74208636e9eb9cd76c1 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 19 Jul 2021 14:44:08 -0600
Subject: [PATCH 021/585] Merged in old compute-grid

---
 src/ML-SNAP/compute_sna_grid.cpp | 122 +++++++++++++++++++++++--------
 src/ML-SNAP/compute_sna_grid.h   |   6 +-
 src/ML-SNAP/compute_snap.cpp     |   2 -
 src/compute_grid.cpp             |   6 +-
 4 files changed, 98 insertions(+), 38 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index d2c2ae74ca..89e4b450bb 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -13,8 +13,6 @@
 
 #include "compute_grid.h"
 #include "compute_sna_grid.h"
-#include <cstring>
-#include <cstdlib>
 #include "sna.h"
 #include "atom.h"
 #include "update.h"
@@ -27,17 +25,20 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
+#include "tokenizer.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
 ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
-  ComputeGrid(lmp, narg, arg), cutsq(NULL), sna(NULL),
-  radelem(NULL), wjelem(NULL)
+  ComputeGrid(lmp, narg, arg), cutsq(nullptr),
+  radelem(nullptr), wjelem(nullptr)
 {
-  double rmin0, rfac0;
-  int twojmax, switchflag, bzeroflag;
-  radelem = NULL;
-  wjelem = NULL;
+
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   // skip over arguments used by base class
   // so that argument positions are identical to 
@@ -57,10 +58,14 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   switchflag = 1;
   bzeroflag = 1;
   quadraticflag = 0;
+  chemflag = 0;
+  bnormflag = 0;
+  wselfallflag = 0;
+  nelements = 1;
+  
+  // process required arguments
 
-  // offset by 1 to match up with types
-
-  memory->create(radelem,ntypes+1,"sna/grid:radelem");
+  memory->create(radelem,ntypes+1,"sna/grid:radelem"); // offset by 1 to match up with types
   memory->create(wjelem,ntypes+1,"sna/grid:wjelem");
 
   rcutfac = atof(arg[3]);
@@ -112,12 +117,36 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Illegal compute sna/grid command");
       quadraticflag = atoi(arg[iarg+1]);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"chem") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid command");
+      chemflag = 1;
+      memory->create(map,ntypes+1,"compute_sna_grid:map");
+      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      for (int i = 0; i < ntypes; i++) {
+        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
+        if (jelem < 0 || jelem >= nelements)
+          error->all(FLERR,"Illegal compute sna/grid command");
+        map[i+1] = jelem;
+      }
+      iarg += 2+ntypes;
+    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid command");
+      bnormflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid command");
+      wselfallflag = atoi(arg[iarg+1]);
+      iarg += 2;
     } else error->all(FLERR,"Illegal compute sna/grid command");
 
   }
 
-  snaptr = new SNA(lmp,rfac0,twojmax,
-                   rmin0,switchflag,bzeroflag);
+  snaptr = new SNA(lmp, rfac0, twojmax,
+                   rmin0, switchflag, bzeroflag,
+                   chemflag, bnormflag, wselfallflag, nelements);
 
   ncoeff = snaptr->ncoeff;
   nvalues = ncoeff;
@@ -130,18 +159,19 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeSNAGrid::~ComputeSNAGrid()
 {
-  memory->destroy(sna);
   memory->destroy(radelem);
   memory->destroy(wjelem);
   memory->destroy(cutsq);
   delete snaptr;
+
+  if (chemflag) memory->destroy(map);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeSNAGrid::init()
 {
-  if (force->pair == NULL)
+  if (force->pair == nullptr)
     error->all(FLERR,"Compute sna/grid requires a pair style be defined");
 
   if (cutmax > force->pair->cutforce)
@@ -170,12 +200,28 @@ void ComputeSNAGrid::compute_array()
 {
   invoked_array = update->ntimestep;
 
-  int * const type = atom->type;
+  // invoke full neighbor list (will copy or build if necessary)
+
+  //  neighbor->build_one(list);
+
+  int mynxlo = static_cast<int> (comm->xsplit[comm->myloc[0]] * nx);
+  int mynxhi = static_cast<int> (comm->xsplit[comm->myloc[0]+1] * nx) - 1;
+
+  int mynylo = static_cast<int> (comm->ysplit[comm->myloc[1]] * ny);
+  int mynyhi = static_cast<int> (comm->ysplit[comm->myloc[1]+1] * ny) - 1;
+
+  int mynzlo = static_cast<int> (comm->zsplit[comm->myloc[2]] * nz);
+  int mynzhi = static_cast<int> (comm->zsplit[comm->myloc[2]+1] * nz) - 1;
+
+  int myngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
+
+  printf("me = %d n = %d x %d %d y %d %d z %d %d \n", comm->me, myngridlocal, mynxlo, mynxhi, mynylo, mynyhi, mynzlo, mynzhi);
 
   // compute sna for each gridpoint
 
   double** const x = atom->x;
   const int* const mask = atom->mask;
+  int * const type = atom->type;
   const int ntotal = atom->nlocal + atom->nghost;
 
   // insure rij, inside, and typej are of size jnum
@@ -190,6 +236,14 @@ void ComputeSNAGrid::compute_array()
 	const double ytmp = grid[igrid][1];
 	const double ztmp = grid[igrid][2];
 
+	// currently, all grid points are type 1
+	
+	const int itype = 1;
+	int ielem = 0;
+	if (chemflag)
+	  ielem = map[itype];
+	const double radi = radelem[itype];
+
 	// rij[][3] = displacements between atom I and those neighbors
 	// inside = indices of neighbors of I within cutoff
 	// typej = types of neighbors of I within cutoff
@@ -206,6 +260,9 @@ void ComputeSNAGrid::compute_array()
 	  const double delz = ztmp - x[j][2];
 	  const double rsq = delx*delx + dely*dely + delz*delz;
 	  int jtype = type[j];
+	  int jelem = 0;
+	  if (chemflag)
+	    jelem = map[jtype];
 	  if (rsq < cutsq[jtype][jtype] && rsq>1e-20) {
 	    snaptr->rij[ninside][0] = delx;
 	    snaptr->rij[ninside][1] = dely;
@@ -213,32 +270,33 @@ void ComputeSNAGrid::compute_array()
 	    snaptr->inside[ninside] = j;
 	    snaptr->wj[ninside] = wjelem[jtype];
 	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
+	    snaptr->element[ninside] = jelem; // element index for multi-element snap
 	    ninside++;
 	  }
 	}
 
-	snaptr->compute_ui(ninside);
+	snaptr->compute_ui(ninside, ielem);
 	snaptr->compute_zi();
-	snaptr->compute_bi();
+	snaptr->compute_bi(ielem);
+
+      // linear contributions
+
 	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
 	  gridlocal[size_array_cols_base+icoeff][iz][iy][ix] = snaptr->blist[icoeff];
+	
+	// quadratic contributions
+
 	if (quadraticflag) {
 	  int ncount = ncoeff;
 	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-	    double bi = snaptr->blist[icoeff];
-
-	    // diagonal element of quadratic matrix
-
-	    gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = 0.5*bi*bi;
-
-	    // upper-triangular elements of quadratic matrix
-
+	    double bveci = snaptr->blist[icoeff];
+	    gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = 0.5*bveci*bveci;
 	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-	      gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = bi*snaptr->blist[jcoeff];
+	      gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = bveci*snaptr->blist[jcoeff];
+	  }
+	}
       }
-    }
-  }
-
+  
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
@@ -257,7 +315,9 @@ void ComputeSNAGrid::compute_array()
 
 double ComputeSNAGrid::memory_usage()
 {
-  double nbytes = snaptr->memory_usage();                        // SNA object
+  double nbytes = snaptr->memory_usage();    // SNA object
+  int n = atom->ntypes+1;
+  nbytes += (double)n*sizeof(int);            // map
 
   return nbytes;
 }
diff --git a/src/ML-SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h
index 0242a2962b..e2640081af 100644
--- a/src/ML-SNAP/compute_sna_grid.h
+++ b/src/ML-SNAP/compute_sna_grid.h
@@ -35,11 +35,13 @@ class ComputeSNAGrid : public ComputeGrid {
  private:
   int ncoeff;
   double **cutsq;
-  double **sna;
   double rcutfac;
   double *radelem;
   double *wjelem;
-  class SNA* snaptr;
+  int *map;    // map types to [0,nelements)
+  int nelements, chemflag;
+  class SNA *snaptr;
+  double cutmax;
   int quadraticflag;
 };
 
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 63deff9f8f..6da7b78444 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -43,8 +43,6 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
 
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
-  radelem = nullptr;
-  wjelem = nullptr;
 
   int ntypes = atom->ntypes;
   int nargmin = 6+2*ntypes;
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 3cbcb2c2db..3bdbddbc0c 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -41,9 +41,9 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
   int iarg = iarg0;
   if (strcmp(arg[iarg],"grid") == 0) {
     if (iarg+4 > narg) error->all(FLERR,"Illegal compute grid command");
-    nx = force->inumeric(FLERR,arg[iarg+1]);
-    ny = force->inumeric(FLERR,arg[iarg+2]);
-    nz = force->inumeric(FLERR,arg[iarg+3]);
+    nx = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+    ny = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
+    nz = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
     if (nx <= 0 || ny <= 0 || nz <= 0)
       error->all(FLERR,"All grid dimensions must be positive");
     iarg += 4;

From 6d75912f7a567925c5f36ef19fd3f5e6d46d12ff Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 28 Jul 2021 18:34:08 -0600
Subject: [PATCH 022/585] Switched to local array

---
 src/ML-SNAP/compute_sna_grid.cpp | 30 +++++++++------
 src/ML-SNAP/compute_sna_grid.h   |  2 +
 src/compute_grid.cpp             | 64 +++++++++++++++++++++++++-------
 3 files changed, 71 insertions(+), 25 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 89e4b450bb..0b0c0674e4 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -22,6 +22,7 @@
 #include "neigh_request.h"
 #include "force.h"
 #include "pair.h"
+#include "domain.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
@@ -196,26 +197,31 @@ void ComputeSNAGrid::init()
 
 /* ---------------------------------------------------------------------- */
 
+void ComputeSNAGrid::init_list(int /*id*/, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void ComputeSNAGrid::compute_array()
 {
   invoked_array = update->ntimestep;
 
-  // invoke full neighbor list (will copy or build if necessary)
+  // // invoke full neighbor list (will copy or build if necessary)
 
-  //  neighbor->build_one(list);
+  // neighbor->build_one(list);
 
-  int mynxlo = static_cast<int> (comm->xsplit[comm->myloc[0]] * nx);
-  int mynxhi = static_cast<int> (comm->xsplit[comm->myloc[0]+1] * nx) - 1;
+  // int mynxlo = static_cast<int> (comm->xsplit[comm->myloc[0]] * nx);
+  // int mynxhi = static_cast<int> (comm->xsplit[comm->myloc[0]+1] * nx) - 1;
 
-  int mynylo = static_cast<int> (comm->ysplit[comm->myloc[1]] * ny);
-  int mynyhi = static_cast<int> (comm->ysplit[comm->myloc[1]+1] * ny) - 1;
+  // int mynylo = static_cast<int> (comm->ysplit[comm->myloc[1]] * ny);
+  // int mynyhi = static_cast<int> (comm->ysplit[comm->myloc[1]+1] * ny) - 1;
 
-  int mynzlo = static_cast<int> (comm->zsplit[comm->myloc[2]] * nz);
-  int mynzhi = static_cast<int> (comm->zsplit[comm->myloc[2]+1] * nz) - 1;
+  // int mynzlo = static_cast<int> (comm->zsplit[comm->myloc[2]] * nz);
+  // int mynzhi = static_cast<int> (comm->zsplit[comm->myloc[2]+1] * nz) - 1;
 
-  int myngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
-
-  printf("me = %d n = %d x %d %d y %d %d z %d %d \n", comm->me, myngridlocal, mynxlo, mynxhi, mynylo, mynyhi, mynzlo, mynzhi);
+  // int myngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
 
   // compute sna for each gridpoint
 
@@ -263,7 +269,7 @@ void ComputeSNAGrid::compute_array()
 	  int jelem = 0;
 	  if (chemflag)
 	    jelem = map[jtype];
-	  if (rsq < cutsq[jtype][jtype] && rsq>1e-20) {
+	  if (rsq < cutsq[jtype][jtype]) {
 	    snaptr->rij[ninside][0] = delx;
 	    snaptr->rij[ninside][1] = dely;
 	    snaptr->rij[ninside][2] = delz;
diff --git a/src/ML-SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h
index e2640081af..d40c87df9b 100644
--- a/src/ML-SNAP/compute_sna_grid.h
+++ b/src/ML-SNAP/compute_sna_grid.h
@@ -29,12 +29,14 @@ class ComputeSNAGrid : public ComputeGrid {
   ComputeSNAGrid(class LAMMPS *, int, char **);
   ~ComputeSNAGrid();
   void init();
+  void init_list(int, class NeighList *);
   void compute_array();
   double memory_usage();
 
  private:
   int ncoeff;
   double **cutsq;
+  class NeighList *list;
   double rcutfac;
   double *radelem;
   double *wjelem;
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 3bdbddbc0c..740131deda 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -28,7 +28,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), grid(NULL), local_flags(NULL), gridlocal(NULL)
+  Compute(lmp, narg, arg), grid(nullptr), gridall(nullptr), local_flags(nullptr), gridlocal(nullptr)
 {
   if (narg < 6) error->all(FLERR,"Illegal compute grid command");
 
@@ -61,9 +61,12 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
 ComputeGrid::~ComputeGrid()
 {
   memory->destroy(grid);
+  memory->destroy(gridall);
   memory->destroy(local_flags);
-  if (gridlocal_allocated)
+  if (gridlocal_allocated) {
+    gridlocal_allocated = 0;
     memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -200,9 +203,14 @@ void ComputeGrid::allocate()
   // allocate arrays
 
   memory->destroy(grid);
+  memory->destroy(gridall);
   memory->destroy(local_flags);
-  if (gridlocal_allocated)
-    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+  if (gridlocal_allocated) {
+    gridlocal_allocated = 0;
+    // can't seem to do this without seg-fault
+    // memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+  }
+
   memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
   memory->create(gridall,size_array_rows,size_array_cols,"grid:gridall");
   memory->create(local_flags,size_array_rows,"grid:local_flags");
@@ -257,18 +265,48 @@ void ComputeGrid::set_grid_global()
 
 void ComputeGrid::set_grid_local()
 {
-  // global indices of grid range from 0 to N-1
-  // nlo,nhi = lower/upper limits of the 3d sub-brick of
-  //   global grid that I own without ghost cells
+  // nx,ny,nz = extent of global grid
+  // indices into the global grid range from 0 to N-1 in each dim
+  // if grid point is inside my sub-domain I own it,
+  //   this includes sub-domain lo boundary but excludes hi boundary
+  // ixyz lo/hi = inclusive lo/hi bounds of global grid sub-brick I own
+  // if proc owns no grid cells in a dim, then ilo > ihi
+  // if 2 procs share a boundary a grid point is exactly on,
+  //   the 2 equality if tests insure a consistent decision
+  //   as to which proc owns it
 
-  nxlo = static_cast<int> (comm->xsplit[comm->myloc[0]] * nx);
-  nxhi = static_cast<int> (comm->xsplit[comm->myloc[0]+1] * nx) - 1;
+  double xfraclo,xfrachi,yfraclo,yfrachi,zfraclo,zfrachi;
 
-  nylo = static_cast<int> (comm->ysplit[comm->myloc[1]] * ny);
-  nyhi = static_cast<int> (comm->ysplit[comm->myloc[1]+1] * ny) - 1;
+  if (comm->layout != Comm::LAYOUT_TILED) {
+    xfraclo = comm->xsplit[comm->myloc[0]];
+    xfrachi = comm->xsplit[comm->myloc[0]+1];
+    yfraclo = comm->ysplit[comm->myloc[1]];
+    yfrachi = comm->ysplit[comm->myloc[1]+1];
+    zfraclo = comm->zsplit[comm->myloc[2]];
+    zfrachi = comm->zsplit[comm->myloc[2]+1];
+  } else {
+    xfraclo = comm->mysplit[0][0];
+    xfrachi = comm->mysplit[0][1];
+    yfraclo = comm->mysplit[1][0];
+    yfrachi = comm->mysplit[1][1];
+    zfraclo = comm->mysplit[2][0];
+    zfrachi = comm->mysplit[2][1];
+  }
 
-  nzlo = static_cast<int> (comm->zsplit[comm->myloc[2]] * nz);
-  nzhi = static_cast<int> (comm->zsplit[comm->myloc[2]+1] * nz) - 1;
+  nxlo = static_cast<int> (xfraclo * nx);
+  if (1.0*nxlo != xfraclo*nx) nxlo++;
+  nxhi = static_cast<int> (xfrachi * nx);
+  if (1.0*nxhi == xfrachi*nx) nxhi--;
+
+  nylo = static_cast<int> (yfraclo * ny);
+  if (1.0*nylo != yfraclo*ny) nylo++;
+  nyhi = static_cast<int> (yfrachi * ny);
+  if (1.0*nyhi == yfrachi*ny) nyhi--;
+
+  nzlo = static_cast<int> (zfraclo * nz);
+  if (1.0*nzlo != zfraclo*nz) nzlo++;
+  nzhi = static_cast<int> (zfrachi * nz);
+  if (1.0*nzhi == zfrachi*nz) nzhi--;
 
   ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
 

From 162868f13c5aa8b314634b0a89bbc8851a6f508c Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 30 Jul 2021 10:01:20 -0600
Subject: [PATCH 023/585] Readded r=0 check

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

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 0b0c0674e4..62778a9e83 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -269,7 +269,7 @@ void ComputeSNAGrid::compute_array()
 	  int jelem = 0;
 	  if (chemflag)
 	    jelem = map[jtype];
-	  if (rsq < cutsq[jtype][jtype]) {
+	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
 	    snaptr->rij[ninside][0] = delx;
 	    snaptr->rij[ninside][1] = dely;
 	    snaptr->rij[ninside][2] = delz;

From 347e5a59783a4924aee2cf48a3b09c46c15d3374 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 22 Aug 2021 16:03:50 -0600
Subject: [PATCH 024/585] Created local grid that is used to populate global
 grid

---
 src/ML-SNAP/compute_sna_grid.cpp | 27 ++++++---------------------
 src/compute_grid.cpp             |  6 ++++--
 2 files changed, 10 insertions(+), 23 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 62778a9e83..2def0cf6a4 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -37,7 +37,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   ComputeGrid(lmp, narg, arg), cutsq(nullptr),
   radelem(nullptr), wjelem(nullptr)
 {
-
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
@@ -208,21 +207,6 @@ void ComputeSNAGrid::compute_array()
 {
   invoked_array = update->ntimestep;
 
-  // // invoke full neighbor list (will copy or build if necessary)
-
-  // neighbor->build_one(list);
-
-  // int mynxlo = static_cast<int> (comm->xsplit[comm->myloc[0]] * nx);
-  // int mynxhi = static_cast<int> (comm->xsplit[comm->myloc[0]+1] * nx) - 1;
-
-  // int mynylo = static_cast<int> (comm->ysplit[comm->myloc[1]] * ny);
-  // int mynyhi = static_cast<int> (comm->ysplit[comm->myloc[1]+1] * ny) - 1;
-
-  // int mynzlo = static_cast<int> (comm->zsplit[comm->myloc[2]] * nz);
-  // int mynzhi = static_cast<int> (comm->zsplit[comm->myloc[2]+1] * nz) - 1;
-
-  // int myngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
-
   // compute sna for each gridpoint
 
   double** const x = atom->x;
@@ -285,7 +269,7 @@ void ComputeSNAGrid::compute_array()
 	snaptr->compute_zi();
 	snaptr->compute_bi(ielem);
 
-      // linear contributions
+	// linear contributions
 
 	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
 	  gridlocal[size_array_cols_base+icoeff][iz][iy][ix] = snaptr->blist[icoeff];
@@ -302,16 +286,17 @@ void ComputeSNAGrid::compute_array()
 	  }
 	}
       }
-  
+
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
-	const int igrid = iz*(nx*ny) + iy*nx + ix;
-	for (int j = 0; j < nvalues; j++)
-	  grid[igrid][size_array_cols_base + j] = gridlocal[size_array_cols_base + j][iz][iy][ix];
+  	const int igrid = iz*(nx*ny) + iy*nx + ix;
+  	for (int j = 0; j < nvalues; j++)
+  	  grid[igrid][size_array_cols_base + j] = gridlocal[size_array_cols_base + j][iz][iy][ix];
       }
   MPI_Allreduce(&grid[0][0],&gridall[0][0],ngrid*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
 
+
 }
 
 
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 740131deda..0d880b94d5 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -207,8 +207,11 @@ void ComputeGrid::allocate()
   memory->destroy(local_flags);
   if (gridlocal_allocated) {
     gridlocal_allocated = 0;
-    // can't seem to do this without seg-fault
+    // MEMORY LEAK!!
+    // can't seem to free this memory without seg-fault
+    // printf("Before allocate destroy4d, proc %d %p\n",comm->me,gridlocal);
     // memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+    // printf("After allocate destroy4d, proc %d %p\n",comm->me,gridlocal);
   }
 
   memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
@@ -310,7 +313,6 @@ void ComputeGrid::set_grid_local()
 
   ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
 
-  printf("me = %d n = %d x %d %d y %d %d z %d %d \n", comm->me, ngridlocal, nxlo, nxhi, nylo, nyhi, nzlo, nzhi);
 }
 
 /* ----------------------------------------------------------------------

From 94c97e83a2b108f681a90ea72a0d4e340ba269bc Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 22 Aug 2021 18:30:02 -0600
Subject: [PATCH 025/585] Added this helper file

---
 examples/snap/lammps_utils.py | 26 ++++++++++++++++++++++++++
 1 file changed, 26 insertions(+)
 create mode 100644 examples/snap/lammps_utils.py

diff --git a/examples/snap/lammps_utils.py b/examples/snap/lammps_utils.py
new file mode 100644
index 0000000000..ea74459a74
--- /dev/null
+++ b/examples/snap/lammps_utils.py
@@ -0,0 +1,26 @@
+import numpy as np
+import ctypes
+
+def set_cmdlinevars(cmdargs, argdict):
+    for key in argdict.keys():
+        cmdargs += ["-var",key,f"{argdict[key]}"]
+    return cmdargs
+
+def extract_commands(string):
+    return [x for x in string.splitlines() if x.strip() != '']
+
+def extract_compute_np(lmp,name,compute_type,result_type,array_shape):
+    """                                                                                                               
+    Convert a lammps compute to a numpy array.                                                                        
+    Assumes the compute returns a floating point numbers.                                                             
+    Note that the result is a view into the original memory.                                                          
+    If the result type is 0 (scalar) then conversion to numpy is skipped and a python float is returned.              
+    """
+    ptr = lmp.extract_compute(name, compute_type, result_type)  # 1,2: Style (1) is per-atom compute, returns array type (2).
+    if result_type == 0: return ptr # No casting needed, lammps.py already works                                      
+    if result_type == 2: ptr = ptr.contents
+    total_size = np.prod(array_shape)
+    buffer_ptr = ctypes.cast(ptr, ctypes.POINTER(ctypes.c_double * total_size))
+    array_np = np.frombuffer(buffer_ptr.contents, dtype=float)
+    array_np.shape = array_shape
+    return array_np

From 1b1f6f29c251b8c03d254737927149ebdba08211 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 22 Aug 2021 18:44:35 -0600
Subject: [PATCH 026/585] Updated grid.py to use sna/grid/local compute, but it
 seg-faults

---
 examples/snap/in.grid.python | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/examples/snap/in.grid.python b/examples/snap/in.grid.python
index 13fe6d0638..e04415d558 100644
--- a/examples/snap/in.grid.python
+++ b/examples/snap/in.grid.python
@@ -43,6 +43,8 @@ compute b all sna/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${r
 
 compute bgrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero}	quadraticflag ${quad} switchflag ${switch}
 
+compute bgridlocal all sna/grid/local grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero}	quadraticflag ${quad} switchflag ${switch}
+
 # create dummy potential for neighbor list
 
 variable rcutneigh equal 2.0*${rcutfac}*${radelem}
@@ -56,6 +58,8 @@ thermo_modify norm yes
 
 dump mydump_b all custom 1000 dump_b id c_b[*]
 
+dump mydump_bgridlocal all local 1000 dump_bgridlocal index c_bgridlocal[1]
+
 # run
 
 run 0

From f473ca498bbe32b6439bfe78cfc937ef5e54fe71 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 22 Aug 2021 19:24:23 -0600
Subject: [PATCH 027/585] Created in.grid.local, fixed some problems in src

---
 examples/snap/in.grid.local            |  73 ++++++
 src/ML-SNAP/compute_sna_grid_local.cpp | 308 +++++++++++++++++++++++++
 src/ML-SNAP/compute_sna_grid_local.h   |  75 ++++++
 src/compute_grid_local.cpp             | 253 ++++++++++++++++++++
 src/compute_grid_local.h               |  69 ++++++
 5 files changed, 778 insertions(+)
 create mode 100644 examples/snap/in.grid.local
 create mode 100644 src/ML-SNAP/compute_sna_grid_local.cpp
 create mode 100644 src/ML-SNAP/compute_sna_grid_local.h
 create mode 100644 src/compute_grid_local.cpp
 create mode 100644 src/compute_grid_local.h

diff --git a/examples/snap/in.grid.local b/examples/snap/in.grid.local
new file mode 100644
index 0000000000..dc04fd5371
--- /dev/null
+++ b/examples/snap/in.grid.local
@@ -0,0 +1,73 @@
+# Demonstrate bispectrum computes with local grid
+
+# Initialize simulation
+
+variable nsteps index 0
+variable nrep index 1
+variable a index 3.316
+variable ngrid index 2
+
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice		custom $a &
+		a1 1 0 0 &
+		a2 0 1 0  &
+		a3 0 0 1 &
+		basis 0 0 0 &
+		basis 0.5 0.5 0.5 &
+#		origin 0.25 0.25 0.25
+
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	1 box
+create_atoms	1 box
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.snap
+
+# define grid compute and atom compute
+
+group 		snapgroup type 1
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quad equal 0
+variable 	switch equal 1
+
+compute b all sna/atom &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+
+compute mygridlocal all sna/grid/local grid ${ngrid} ${ngrid} ${ngrid} &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+
+# define output
+
+# mygrid is ngrid by (3+nbis) = 8x8
+thermo_style	custom step temp ke pe vol
+thermo_modify norm yes
+
+dump mydump_b all custom 1000 dump_b id c_b[*]
+dump mydump_bgridlocal all local 1000 dump_bgridlocal index c_mygridlocal[*]
+
+# run
+
+run 0
+
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
new file mode 100644
index 0000000000..18d9f5496d
--- /dev/null
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -0,0 +1,308 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_grid_local.h"
+#include "compute_sna_grid_local.h"
+#include "sna.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "pair.h"
+#include "domain.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+#include "tokenizer.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
+  ComputeGridLocal(lmp, narg, arg), cutsq(nullptr),
+  radelem(nullptr), wjelem(nullptr)
+{
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+
+  // skip over arguments used by base class
+  // so that argument positions are identical to 
+  // regular per-atom compute
+
+  arg += nargbase;
+  narg -= nargbase;
+
+  int ntypes = atom->ntypes;
+  int nargmin = 6+2*ntypes;
+
+  if (narg < nargmin) error->all(FLERR,"Illegal compute sna/grid/local command");
+
+  // default values
+
+  rmin0 = 0.0;
+  switchflag = 1;
+  bzeroflag = 1;
+  quadraticflag = 0;
+  chemflag = 0;
+  bnormflag = 0;
+  wselfallflag = 0;
+  nelements = 1;
+  
+  // process required arguments
+
+  memory->create(radelem,ntypes+1,"sna/grid/local:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem,ntypes+1,"sna/grid/local:wjelem");
+
+  rcutfac = atof(arg[3]);
+  rfac0 = atof(arg[4]);
+  twojmax = atoi(arg[5]);
+
+  for(int i = 0; i < ntypes; i++)
+    radelem[i+1] = atof(arg[6+i]);
+  for(int i = 0; i < ntypes; i++)
+    wjelem[i+1] = atof(arg[6+ntypes+i]);
+
+  // construct cutsq
+
+  double cut;
+  cutmax = 0.0;
+  memory->create(cutsq,ntypes+1,ntypes+1,"sna/grid/local:cutsq");
+  for(int i = 1; i <= ntypes; i++) {
+    cut = 2.0*radelem[i]*rcutfac;
+    if (cut > cutmax) cutmax = cut;
+    cutsq[i][i] = cut*cut;
+    for(int j = i+1; j <= ntypes; j++) {
+      cut = (radelem[i]+radelem[j])*rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    }
+  }
+
+  // process optional args
+
+  int iarg = nargmin;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"rmin0") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid/local command");
+      rmin0 = atof(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"switchflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid/local command");
+      switchflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid/local command");
+      bzeroflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid/local command");
+      quadraticflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"chem") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid/local command");
+      chemflag = 1;
+      memory->create(map,ntypes+1,"compute_sna_grid_local:map");
+      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      for (int i = 0; i < ntypes; i++) {
+        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
+        if (jelem < 0 || jelem >= nelements)
+          error->all(FLERR,"Illegal compute sna/grid/local command");
+        map[i+1] = jelem;
+      }
+      iarg += 2+ntypes;
+    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid/local command");
+      bnormflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute sna/grid/local command");
+      wselfallflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else error->all(FLERR,"Illegal compute sna/grid/local command");
+
+  }
+
+  snaptr = new SNA(lmp, rfac0, twojmax,
+                   rmin0, switchflag, bzeroflag,
+                   chemflag, bnormflag, wselfallflag, nelements);
+
+  ncoeff = snaptr->ncoeff;
+  nvalues = ncoeff;
+  if (quadraticflag) nvalues += (ncoeff*(ncoeff+1))/2;
+  size_local_cols = size_local_cols_base + nvalues;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeSNAGridLocal::~ComputeSNAGridLocal()
+{
+  memory->destroy(radelem);
+  memory->destroy(wjelem);
+  memory->destroy(cutsq);
+  delete snaptr;
+
+  if (chemflag) memory->destroy(map);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSNAGridLocal::init()
+{
+  if (force->pair == nullptr)
+    error->all(FLERR,"Compute sna/grid/local requires a pair style be defined");
+
+  if (cutmax > force->pair->cutforce)
+    error->all(FLERR,"Compute sna/grid/local cutoff is longer than pairwise cutoff");
+
+  // need an occasional full neighbor list
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->compute = 1;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->occasional = 1;
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"sna/grid/local") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute sna/grid/local");
+  snaptr->init();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSNAGridLocal::init_list(int /*id*/, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSNAGridLocal::compute_local()
+{
+  invoked_array = update->ntimestep;
+
+  // compute sna for each gridpoint
+
+  double** const x = atom->x;
+  const int* const mask = atom->mask;
+  int * const type = atom->type;
+  const int ntotal = atom->nlocal + atom->nghost;
+
+  // insure rij, inside, and typej are of size jnum
+  
+  snaptr->grow_rij(ntotal);
+
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+	double xgrid[3];
+	grid2x(ix, iy, iz, xgrid);
+	const double xtmp = xgrid[0];
+	const double ytmp = xgrid[1];
+	const double ztmp = xgrid[2];
+
+	// currently, all grid points are type 1
+	
+	const int itype = 1;
+	int ielem = 0;
+	if (chemflag)
+	  ielem = map[itype];
+	const double radi = radelem[itype];
+
+	// rij[][3] = displacements between atom I and those neighbors
+	// inside = indices of neighbors of I within cutoff
+	// typej = types of neighbors of I within cutoff
+
+	int ninside = 0;
+	for (int j = 0; j < ntotal; j++) {
+
+	  // check that j is in compute group
+
+	  if (!(mask[j] & groupbit)) continue;
+
+	  const double delx = xtmp - x[j][0];
+	  const double dely = ytmp - x[j][1];
+	  const double delz = ztmp - x[j][2];
+	  const double rsq = delx*delx + dely*dely + delz*delz;
+	  int jtype = type[j];
+	  int jelem = 0;
+	  if (chemflag)
+	    jelem = map[jtype];
+	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
+	    snaptr->rij[ninside][0] = delx;
+	    snaptr->rij[ninside][1] = dely;
+	    snaptr->rij[ninside][2] = delz;
+	    snaptr->inside[ninside] = j;
+	    snaptr->wj[ninside] = wjelem[jtype];
+	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
+	    snaptr->element[ninside] = jelem; // element index for multi-element snap
+	    ninside++;
+	  }
+	}
+
+	snaptr->compute_ui(ninside, ielem);
+	snaptr->compute_zi();
+	snaptr->compute_bi(ielem);
+
+	// linear contributions
+
+	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+	  gridlocal[size_local_cols_base+icoeff][iz][iy][ix] = snaptr->blist[icoeff];
+	
+	// quadratic contributions
+
+	if (quadraticflag) {
+	  int ncount = ncoeff;
+	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	    double bveci = snaptr->blist[icoeff];
+	    gridlocal[size_local_cols_base+ncount++][iz][iy][ix] = 0.5*bveci*bveci;
+	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
+	      gridlocal[size_local_cols_base+ncount++][iz][iy][ix] = bveci*snaptr->blist[jcoeff];
+	  }
+	}
+      }
+
+  // copy 4d array to 2d array
+
+  copy_gridlocal_to_local_array();
+}
+
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double ComputeSNAGridLocal::memory_usage()
+{
+  double nbytes = snaptr->memory_usage();    // SNA object
+  int n = atom->ntypes+1;
+  nbytes += (double)n*sizeof(int);            // map
+
+  return nbytes;
+}
+
diff --git a/src/ML-SNAP/compute_sna_grid_local.h b/src/ML-SNAP/compute_sna_grid_local.h
new file mode 100644
index 0000000000..21e321d123
--- /dev/null
+++ b/src/ML-SNAP/compute_sna_grid_local.h
@@ -0,0 +1,75 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(sna/grid/local,ComputeSNAGridLocal)
+
+#else
+
+#ifndef LMP_COMPUTE_SNA_GRID_LOCAL_H
+#define LMP_COMPUTE_SNA_GRID_LOCAL_H
+
+#include "compute_grid_local.h"
+
+namespace LAMMPS_NS {
+
+class ComputeSNAGridLocal : public ComputeGridLocal {
+ public:
+  ComputeSNAGridLocal(class LAMMPS *, int, char **);
+  ~ComputeSNAGridLocal();
+  void init();
+  void init_list(int, class NeighList *);
+  void compute_local();
+  double memory_usage();
+
+ private:
+  int ncoeff;
+  double **cutsq;
+  class NeighList *list;
+  double rcutfac;
+  double *radelem;
+  double *wjelem;
+  int *map;    // map types to [0,nelements)
+  int nelements, chemflag;
+  class SNA *snaptr;
+  double cutmax;
+  int quadraticflag;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute sna/grid/local requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute sna/grid/local cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: More than one compute sna/grid/local
+
+Self-explanatory.
+
+*/
diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
new file mode 100644
index 0000000000..8c0f8ff066
--- /dev/null
+++ b/src/compute_grid_local.cpp
@@ -0,0 +1,253 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_grid_local.h"
+#include <mpi.h>
+#include <cstring>
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "domain.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+#include "comm.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGridLocal::ComputeGridLocal(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg), gridlocal(nullptr), alocal(nullptr)
+{
+  if (narg < 6) error->all(FLERR,"Illegal compute grid/local command");
+
+  local_flag = 1;
+  size_local_cols = 0;
+  size_local_rows = 0;
+  extarray = 0;
+
+  int iarg0 = 3;
+  int iarg = iarg0;
+  if (strcmp(arg[iarg],"grid") == 0) {
+    if (iarg+4 > narg) error->all(FLERR,"Illegal compute grid/local command");
+    nx = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+    ny = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
+    nz = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
+    if (nx <= 0 || ny <= 0 || nz <= 0)
+      error->all(FLERR,"All grid/local dimensions must be positive");
+    iarg += 4;
+  } else error->all(FLERR,"Illegal compute grid/local command");
+
+  nargbase = iarg - iarg0;
+
+  size_local_cols_base = 6;
+  gridlocal_allocated = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGridLocal::~ComputeGridLocal()
+{
+  if (gridlocal_allocated) {
+    gridlocal_allocated = 0;
+    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+  }
+  memory->destroy(alocal);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGridLocal::init()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGridLocal::setup()
+{
+  set_grid_global();
+  set_grid_local();
+  allocate();
+}
+
+/* ----------------------------------------------------------------------
+   convert global array indexes to box coords
+------------------------------------------------------------------------- */
+
+void ComputeGridLocal::grid2x(int ix, int iy, int iz, double *x)
+{
+  x[0] = ix*delx;
+  x[1] = iy*dely;
+  x[2] = iz*delz;
+
+  if (triclinic) domain->lamda2x(x, x);
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate arrays
+------------------------------------------------------------------------- */
+
+void ComputeGridLocal::allocate()
+{
+  // allocate local array
+
+  if (gridlocal_allocated) {
+    gridlocal_allocated = 0;
+    // MEMORY LEAK!!
+    // can't seem to free this memory without seg-fault
+    // printf("Before allocate destroy4d, proc %d %p\n",comm->me,gridlocal);
+    // memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+    // printf("After allocate destroy4d, proc %d %p\n",comm->me,gridlocal);
+  }
+
+  if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
+    gridlocal_allocated = 1;
+    memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
+			    nxlo,nxhi,"grid:gridlocal");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set global grid
+------------------------------------------------------------------------- */
+
+void ComputeGridLocal::set_grid_global()
+{
+ // calculate grid layout
+
+  triclinic = domain->triclinic;
+
+  if (triclinic == 0) {
+    prd = domain->prd;
+    boxlo = domain->boxlo;
+    sublo = domain->sublo;
+    subhi = domain->subhi;
+  } else {
+    prd = domain->prd_lamda;
+    boxlo = domain->boxlo_lamda;
+    sublo = domain->sublo_lamda;
+    subhi = domain->subhi_lamda;
+  }
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+
+  delxinv = nx/xprd;
+  delyinv = ny/yprd;
+  delzinv = nz/zprd;
+  
+  delx = 1.0/delxinv;
+  dely = 1.0/delyinv;
+  delz = 1.0/delzinv;
+}
+
+/* ----------------------------------------------------------------------
+   set local subset of grid that I own
+   n xyz lo/hi = 3d brick that I own (inclusive)
+------------------------------------------------------------------------- */
+
+void ComputeGridLocal::set_grid_local()
+{
+  // nx,ny,nz = extent of global grid
+  // indices into the global grid range from 0 to N-1 in each dim
+  // if grid point is inside my sub-domain I own it,
+  //   this includes sub-domain lo boundary but excludes hi boundary
+  // ixyz lo/hi = inclusive lo/hi bounds of global grid sub-brick I own
+  // if proc owns no grid cells in a dim, then ilo > ihi
+  // if 2 procs share a boundary a grid point is exactly on,
+  //   the 2 equality if tests insure a consistent decision
+  //   as to which proc owns it
+
+  double xfraclo,xfrachi,yfraclo,yfrachi,zfraclo,zfrachi;
+
+  if (comm->layout != Comm::LAYOUT_TILED) {
+    xfraclo = comm->xsplit[comm->myloc[0]];
+    xfrachi = comm->xsplit[comm->myloc[0]+1];
+    yfraclo = comm->ysplit[comm->myloc[1]];
+    yfrachi = comm->ysplit[comm->myloc[1]+1];
+    zfraclo = comm->zsplit[comm->myloc[2]];
+    zfrachi = comm->zsplit[comm->myloc[2]+1];
+  } else {
+    xfraclo = comm->mysplit[0][0];
+    xfrachi = comm->mysplit[0][1];
+    yfraclo = comm->mysplit[1][0];
+    yfrachi = comm->mysplit[1][1];
+    zfraclo = comm->mysplit[2][0];
+    zfrachi = comm->mysplit[2][1];
+  }
+
+  nxlo = static_cast<int> (xfraclo * nx);
+  if (1.0*nxlo != xfraclo*nx) nxlo++;
+  nxhi = static_cast<int> (xfrachi * nx);
+  if (1.0*nxhi == xfrachi*nx) nxhi--;
+
+  nylo = static_cast<int> (yfraclo * ny);
+  if (1.0*nylo != yfraclo*ny) nylo++;
+  nyhi = static_cast<int> (yfrachi * ny);
+  if (1.0*nyhi == yfrachi*ny) nyhi--;
+
+  nzlo = static_cast<int> (zfraclo * nz);
+  if (1.0*nzlo != zfraclo*nz) nzlo++;
+  nzhi = static_cast<int> (zfrachi * nz);
+  if (1.0*nzhi == zfrachi*nz) nzhi--;
+
+  ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
+  size_local_rows = ngridlocal;
+
+  memory->destroy(alocal);
+  memory->create(alocal, size_local_rows, size_local_cols, "compute/grid/local:alocal");
+  array_local = alocal;
+
+  int igrid = 0;
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+	alocal[igrid][0] = ix;
+	alocal[igrid][1] = iy;
+	alocal[igrid][2] = iz;
+	double xgrid[3];
+	grid2x(ix, iy, iz, xgrid);
+	alocal[igrid][3] = xgrid[0];
+	alocal[igrid][4] = xgrid[1];
+	alocal[igrid][5] = xgrid[2];
+	igrid++;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   copy the 4d gridlocal array values to the 2d local array
+------------------------------------------------------------------------- */
+
+void ComputeGridLocal::copy_gridlocal_to_local_array()
+{
+  int igrid = 0;
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+	for (int icol = size_local_cols_base; icol < size_local_cols; icol++)
+	  alocal[igrid][icol] = gridlocal[icol][iz][iy][ix];
+	igrid++;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeGridLocal::memory_usage()
+{
+  int nbytes = size_array_cols*ngridlocal*sizeof(double); // gridlocal
+  return nbytes;
+}
diff --git a/src/compute_grid_local.h b/src/compute_grid_local.h
new file mode 100644
index 0000000000..b6cd882b2e
--- /dev/null
+++ b/src/compute_grid_local.h
@@ -0,0 +1,69 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_COMPUTE_GRID_LOCAL_H
+#define LMP_COMPUTE_GRID_LOCAL_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeGridLocal : public Compute {
+ public:
+
+  ComputeGridLocal(class LAMMPS *, int, char **);
+  virtual ~ComputeGridLocal();
+  void init();
+  void setup();
+  virtual void compute_local() = 0;
+
+  double memory_usage();
+
+ protected:
+  int nx, ny, nz;                      // global grid dimensions
+  int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
+  int ngridlocal;                      // number of local grid points
+  int nvalues;                         // number of values per grid point
+  double ****gridlocal;                // local grid
+  double **alocal;                     // pointer to Compute::array_local
+  int triclinic;                       // triclinic flag
+  double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)
+  double *sublo, *subhi;               // subdomain info (units real/ortho or reduced/tri)
+  double delxinv,delyinv,delzinv;      // inverse grid spacing
+  double delx,dely,delz;               // grid spacing
+  int nargbase;                        // number of base class args 
+  double cutmax;                       // largest cutoff distance
+  int size_local_cols_base;            // number of columns used for coords, etc.
+  int gridlocal_allocated;             // shows if gridlocal allocated
+
+  void allocate();
+  void grid2x(int, int, int, double*); // convert global indices to coordinates
+  void set_grid_global();              // set global grid
+  void set_grid_local();               // set bounds for local grid
+  void copy_gridlocal_to_local_array();// copy 4d gridlocal array to 2d local array
+ private:
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/

From b2b807f9b92e239864365845d329e72d5645f23f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 25 Aug 2021 13:53:31 -0600
Subject: [PATCH 028/585] initial version of AMOEBA/HIPPO force field files

---
 doc/src/Howto_amoeba.rst                  |   126 +
 doc/src/pair_amoeba.rst                   |   223 +
 examples/README                           |     1 +
 examples/amoeba/amoeba_ubiquitin.key      |    17 +
 examples/amoeba/amoeba_ubiquitin.prm      | 11583 +++++++
 examples/amoeba/amoeba_water.key          |     9 +
 examples/amoeba/amoeba_water.prm          |   159 +
 examples/amoeba/data.ubiquitin            | 31673 ++++++++++++++++++++
 examples/amoeba/data.water_box            |  1980 ++
 examples/amoeba/data.water_dimer.amoeba   |    54 +
 examples/amoeba/data.water_dimer.hippo    |    54 +
 examples/amoeba/data.water_hexamer.amoeba |    90 +
 examples/amoeba/data.water_hexamer.hippo  |    90 +
 examples/amoeba/hippo_water.key           |     9 +
 examples/amoeba/hippo_water.prm           |   319 +
 examples/amoeba/in.ubiquitin              |   105 +
 examples/amoeba/in.water_box              |   106 +
 examples/amoeba/in.water_dimer            |   104 +
 examples/amoeba/in.water_hexamer          |   103 +
 examples/amoeba/ubiquitin.xyz             |  9738 ++++++
 examples/amoeba/water_box.xyz             |   649 +
 examples/amoeba/water_dimer.xyz           |     7 +
 examples/amoeba/water_hexamer.xyz         |    19 +
 src/KSPACE/gridcomm.cpp                   |    83 +-
 src/KSPACE/gridcomm.h                     |    19 +-
 src/KSPACE/msm.cpp                        |    40 +-
 src/KSPACE/msm_cg.cpp                     |    45 +-
 src/KSPACE/pppm.cpp                       |    28 +-
 src/KSPACE/pppm_cg.cpp                    |    20 +-
 src/KSPACE/pppm_dipole.cpp                |    12 +-
 src/KSPACE/pppm_dipole_spin.cpp           |    12 +-
 src/KSPACE/pppm_disp.cpp                  |    88 +-
 src/KSPACE/pppm_stagger.cpp               |    20 +-
 src/Makefile                              |     1 +
 src/angle.cpp                             |   138 +-
 src/angle.h                               |     1 +
 src/atom.cpp                              |    14 +-
 src/atom.h                                |    10 +
 src/fix_property_atom.cpp                 |   223 +-
 src/fix_property_atom.h                   |     2 +-
 src/fix_store.cpp                         |   195 +-
 src/fix_store.h                           |    16 +-
 src/force.cpp                             |    15 +-
 src/force.h                               |     3 +-
 src/input.cpp                             |     2 +
 src/memory.h                              |    66 +-
 src/neighbor.cpp                          |    18 +-
 src/pair.h                                |     6 +
 src/special.cpp                           |   234 +-
 src/special.h                             |     4 +-
 tools/README                              |     1 +
 tools/tinker2lmp.py                       |   913 +
 52 files changed, 59025 insertions(+), 422 deletions(-)
 create mode 100644 doc/src/Howto_amoeba.rst
 create mode 100644 doc/src/pair_amoeba.rst
 create mode 100644 examples/amoeba/amoeba_ubiquitin.key
 create mode 100644 examples/amoeba/amoeba_ubiquitin.prm
 create mode 100644 examples/amoeba/amoeba_water.key
 create mode 100644 examples/amoeba/amoeba_water.prm
 create mode 100644 examples/amoeba/data.ubiquitin
 create mode 100644 examples/amoeba/data.water_box
 create mode 100644 examples/amoeba/data.water_dimer.amoeba
 create mode 100644 examples/amoeba/data.water_dimer.hippo
 create mode 100644 examples/amoeba/data.water_hexamer.amoeba
 create mode 100644 examples/amoeba/data.water_hexamer.hippo
 create mode 100644 examples/amoeba/hippo_water.key
 create mode 100644 examples/amoeba/hippo_water.prm
 create mode 100644 examples/amoeba/in.ubiquitin
 create mode 100644 examples/amoeba/in.water_box
 create mode 100644 examples/amoeba/in.water_dimer
 create mode 100644 examples/amoeba/in.water_hexamer
 create mode 100644 examples/amoeba/ubiquitin.xyz
 create mode 100644 examples/amoeba/water_box.xyz
 create mode 100644 examples/amoeba/water_dimer.xyz
 create mode 100644 examples/amoeba/water_hexamer.xyz
 create mode 100644 tools/tinker2lmp.py

diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
new file mode 100644
index 0000000000..f60220f71b
--- /dev/null
+++ b/doc/src/Howto_amoeba.rst
@@ -0,0 +1,126 @@
+AMOEBA and HIPPO force fields
+=============================
+
+The AMOEBA and HIPPO polarizable force fields were developed by Jay
+Ponder's group at U Washington at St Louis.  Their implementation in
+LAMMPS was done using code provided by the Ponder group from their
+`Tinker MD code <https://dasher.wustl.edu/tinker/>`_ written in F90.
+
+NOTE: what version of AMOEBA and HIPPO does LAMMPS implement?
+
+These force fields can be used when polarization effects are desired
+in simulations of water, organic molecules, and biomolecules including
+proteins, provided that parameterizations (force field files) are
+available for the systems you are interested in.  Files in the LAMMPS
+potentials with a "amoeba" or "hippo" suffix can be used.  The Tinker
+distribution and website may have other such files.
+
+Note that currently, HIPPO can only be used for water systems, but
+HIPPO files for a variety of small organic and biomolecules are in
+preparation by the Ponder group.  They will be included in the LAMMPS
+distribution when available.
+
+The :doc:`pair_style amoeba <pair_amoeba>` doc page gives a brief
+description of the AMOEBA and HIPPO force fields.  Further details for
+AMOEBA are in these papers: :ref:`(Ren) <amoeba-Ren>`, :ref:`(Shi)
+<amoeba-Shi>`.  Further details for HIPPO are in this paper:
+:ref:`(Rackers) <amoeba-Rackers>`.
+
+----------
+
+To use the AMOEBA force field in LAMMPS you should use these commands
+appropriately in your input script.  The only change needed for a
+HIPPO simulation is for the pair_style and pair_coeff commands.
+See examples/amoeba for example input scripts.
+
+.. code-block:: LAMMPS
+
+   units real                         # required
+   atom_style hybrid full amoeba
+   bond_style amoeba
+   angle_style amoeba
+   dihedral_style amoeba
+   fix amtype all property/atom i_amtype ghost yes    # fix ID matches read_data command
+   fix amoeba1 all property/atom &                    # fix ID (amoeba12) does not matter
+       i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+   fix amoeba2 all property/atom i_polaxe             
+   read_data filename fix amtype NULL "Tinker Types"  # fix ID matches fix command
+   pair_coeff * * ../potentials/protein.prm.amoeba ../potentials/protein.key.amoeba  # for AMOEBA
+   pair_coeff * * ../potentials/water.prm.hippo ../potentials/water.key.hippo  # for HIPPO
+   special_bonds lj/coul 0.5 0.5 0.5 one/five yes
+
+Both AMOEBA and HIPPO use amoeba for bond/angle/dihedral styles,
+assuming the molecular system has bonds, angles, or dihedrals.  These
+style commands must be be used before the data file is read, as the
+data file defines the coefficients for the various bond/angle/dihedral
+types.  The pair_style command can come after the read_data command,
+as no pair coefficients are defined in the data file.
+
+The :doc:`fix property/atom <fix_property_atom>` commands are required
+to create per-atom data used by the AMOEBA/HIPPO force fields, some of
+which is defined in the LAMMPS data file.  The LAMMPS data file should
+be produced as a pre-processing step by the tinker2lmp.py Python
+script in tools/amoeba with a command like one of the following.
+The tools/amoeba/README file has more details on using this tool.
+
+.. code-block:: bash
+
+   % python tinker2lmp.py -xyz tinker.xyz -amoeba protein.prm.amoeba -data lmp.data  # AMOEBA for non-periodic systems
+   % python tinker2lmp.py -xyz tinker.xyz -amoeba protein.prm.amoeba -data lmp.data -pbc 10.0 20.0 15.0  # AMOEBA for periodic systems
+   % python tinker2lmp.py -xyz tinker.xyz -hippo water.prm.hippo -data lmp.data  # HIPPO for non-periodic systems
+   % python tinker2lmp.py -xyz tinker.xyz -hippo water.prm.hippo -data lmp.data -pbc 10.0 20.0 15.0  # HIPPO for periodic systems
+
+Note that two input files are needed and a LAMMPS data file (lmp.data)
+is produced. The data file will have information on Tinker atom types
+and AMOEBA/HIPPO force field parameters for bonds, angles, and
+dihedrals.
+
+The first input is an XYZ file listing all the atoms in the
+system.
+
+NOTE: is this a Tinker-augmented-XYZ format or standard?  In either
+case, how do we suggest LAMMPS users come up with these files?
+
+The second input is an AMOEBA or HIPPO PRM (force field) file.  The
+format of these files is defined by Tinker.  A few such files are
+provided in the LAMMPS potentials directory.  Others may be available
+in the Tinker distribution or from the Ponder group.
+
+The pair_coeff command should specify the same PRM file, and
+optionally a Tinker-format KEY file.  See the :doc:`pair_style amoeba
+<pair_amoeba>` doc page for more information about Tinker PRM and KEY
+files.
+
+Finally, the :doc:`special_bonds <special_bonds>` command is used to
+set all LJ and Coulombic 1-2, 1-3, 1-4 weighting factors to non-zero
+and non-unity values, and to generate a per-atom list of 1-5 neighbors
+as well.  This is to insure all bond-topology neighbors are included
+in the neighbor lists used by AMOEBA/HIPPO.  These force fields apply
+their own custom weighting factors to all these terms, including the
+1-5 neighbors.
+
+----------
+
+These command doc pages have additional details:
+
+* :doc:`pair_style amoeba or hippo <pair_ameoba>`
+* :doc:`bond_style amoeba <bond_amoeba>`
+* :doc:`angle_style amoeba <angle_charmm>`
+* :doc:`dihedral_style amoeba <dihedral_amoeba>`
+* :doc:`fix property/atom <fix_property_atom>`
+* :doc:`special_bonds <special_bonds>`
+
+----------
+
+.. _howto-Ren:
+
+**(Ren)** Ren and Ponder, J Phys Chem B, 107, 5933 (2003).
+
+.. _howto-Shi:
+
+**(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp,
+ 9, 4046, 2013.
+
+.. _howto-Rackers:
+
+**(Rackers)** Rackers and Ponder, J Chem Phys, 150, 084104 (2010).
diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
new file mode 100644
index 0000000000..67c8e02557
--- /dev/null
+++ b/doc/src/pair_amoeba.rst
@@ -0,0 +1,223 @@
+.. index:: pair_style amoeba
+.. index:: pair_style hippo
+
+pair_style amoeba command
+=========================
+
+pair_style hippo command
+=========================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   pair_style style
+
+* style = *amoeba* or *hippo*
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   pair_style amoeba
+   pair_coeff * * protein.prm.amoeba protein.key.amoeba
+
+.. code-block:: LAMMPS
+
+   pair_style hippo
+   pair_coeff * * water.prm.hippo water.key.hippo
+
+
+Additional info
+"""""""""""""""
+
+doc:`Howto amoeba <howto_ameoba>`
+doc:`bond_style amoeba <bond_amoeba>`
+doc:`angle_style amoeba <angle_amoeba>`
+doc:`dihedral_style amoeba <dihedral_amoeba>`
+examples/amoeba
+tools/amoeba
+potentials/\*.prm.ameoba
+potentials/\*.key.ameoba
+potentials/\*.prm.hippo
+potentials/\*.key.hippo
+
+Description
+"""""""""""
+
+NOTE: edit this paragraph however you wish including adding or changing
+citations (see bottom of this file)
+
+The *amoeba* style computes the AMOEBA polarizeable field formulated
+by Jay Ponder's group at U Washington at St Louis :ref:`(Ren)
+<amoeba-Ren>`, :ref:`(Shi) <amoeba-Shi>`.  The *hippo* style
+computes the HIPPO polarizeable force field , an extension to AMOEBA,
+formulated by Josh Rackers and collaborators in the Ponder group
+:ref:`(Rackers) <amoeba-Rackers>`.  
+
+These force fields can be used when polarization effects are desired
+in simulations of water, organic molecules, and biomolecules including
+proteins, provided that parameterizations (force field files) are
+available for the systems you are interested in.  Files in the LAMMPS
+potentials with a "amoeba" or "hippo" suffix can be used.  The Tinker
+distribution and website may have other such files.
+
+NOTE: replace these LaTeX formulas with a list of AMOEBA and HIPPO
+terms in some simple notation.  If desired, a more detailed
+mathematical expression for each term could also be included below
+the initial 2 formulas.
+
+The AMOEBA force field can be written as a collection of terms
+
+.. math::
+
+   E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
+       \left(\frac{\sigma}{r}\right)^6 \right]
+                       \qquad r < r_c
+
+:math:`r_c` is the cutoff, blah is the dipole, etc
+
+The HIPPO force field is similar but alters some of the terms
+
+.. math::
+
+   E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
+       \left(\frac{\sigma}{r}\right)^6 \right]
+                       \qquad r < r_c
+
+:math:`r_c` is the cutoff, blah is the dipole, etc
+
+NOTE: Add a sentence for each term to explain what physical effects
+the FFs are encoding.  E.g. The polar term iteratively computes an
+induced dipole for each atom, then calculates dipole-dipole
+interactions ...
+
+See the AMOEBA and HIPPO papers for further details.
+
+.. note::
+
+  The AMOEBA and HIPPO force fields compute long-range charge, dipole,
+  and quadrupole interactions (NOTE: also long-range dispersion?).
+  However, unlike other models with long-range interactions in LAMMPS,
+  this does not require use of a KSpace style via the
+  :doc:`kspace_style <kspace_style>` command.  That is because for
+  AMOEBA and HIPPO the long-range computations are intertwined with
+  the pairwise compuations.  So these pair style include both short-
+  and long-range computations.  This means the energy and virial
+  computed by the pair style as well as the "Pair" timing reported by
+  LAMMPS will include the long-range components.
+
+.. note::
+
+  As explained on the :doc:`Howto amoeba <howto_ameoba>` doc page, use
+  of these pair styles to run a simulation with the AMOEBA or HIPPO
+  force fields requires your input script to use the :doc:`atom_style
+  hybrid full amoeba <atom_style>` atom style, AMOEBA versions of
+  bond/angle/dihedral styles, the :doc:`special_bonds one/five
+  <special_bonds>` option, and the :doc:`fix property/atom one/five
+  <fix_property>` command to define several additional per-atom
+  properties.  The latter requires a "Tinker Types" section be
+  included in the LAMMPS data file.  This can be auto-generated using
+  the tools/amoeba/tinker2lmp.py Python script.  See the :doc:`Howto
+  amoeba <howto_ameoba>` doc page and tools/amoeba/README file for
+  details on using that tool.
+
+The implementation of the AMOEBA and HIPPO force fields in LAMMPS was
+done using code provided by the Ponder group from their `Tinker MD
+code <https://dasher.wustl.edu/tinker/>`_ written in F90.
+
+NOTE: what version of AMOEBA and HIPPO does LAMMPS implement?
+
+----------
+
+Only a single pair_coeff command is used with either the *amoeba* and
+*hippo* styles which specifies two Tinker files, a PRM and KEY file.
+
+.. code-block:: LAMMPS
+
+   pair_coeff * * ../potentials/protein.prm.amoeba ../potentials/protein.key.amoeba
+   pair_coeff * * ../potentials/water.prm.hippo ../potentials/water.key.hippo
+
+See examples of these files in the potentials directory.
+
+The format of a PRM file is a collection of sections, each with
+multiple lines.  These are the sections which LAMMPS recognizes:
+
+NOTE: need to list these, possibly there are some LAMMPS skips
+      or which need to be removed for LAMMPS to use the PRM file?
+
+The format of a KEY file is a series of lines, with one parameter and
+its value per line.  These are the parameters which LAMMPS recognizes:
+
+NOTE: need to list these, possibly there are some keywords LAMMPS skips
+      or which need to be removed for LAMMPS to use the KEY file?
+
+NOTE: Any other info about PRM and KEY files we should explain
+for LAMMPS users here?
+
+----------
+
+Mixing, shift, table, tail correction, restart, rRESPA info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+These pair styles do not support the :doc:`pair_modify <pair_modify>`
+mix, shift, table, and tail options.
+
+These pair styles do not write their information to :doc:`binary
+restart files <restart>`, since it is stored in potential files.
+Thus, you need to re-specify the pair_style and pair_coeff commands in
+an input script that reads a restart file.
+
+These pair styles can only be used via the *pair* keyword of the
+:doc:`run_style respa <run_style>` command.  They do not support the
+*inner*\ , *middle*\ , *outer* keywords.
+
+----------
+
+Restrictions
+""""""""""""
+
+These pair styles are part of the AMOEBA package.  They are only
+enabled if LAMMPS was built with that package.  See the :doc:`Build
+package <Build_package>` doc page for more info.
+
+The AMOEBA and HIPPO potential (PRM) and KEY files provided with
+LAMMPS in the potentials directory are Tinker files parameterized for
+Tinker units.  Their numeric parameters are converted by LAMMPS to its
+real units :doc:`units <units>`.  You can only use these pair styles
+with real units.
+
+These potentials do not yet calculate per-atom energy or virial
+contributions.
+
+----------
+
+Related commands
+""""""""""""""""
+
+:doc:`atom_style amoeba <atom_style>`, `bond_style amoeba
+:doc:<bond_amoeba>`, `angle_style amoeba <angle_amoeba>`,
+:doc:`dihedral_style amoeba <dihedral_amoeba>`, `special_bonds
+:doc:one/five <special_bonds>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _amoeba-Ren:
+
+**(Ren)** Ren and Ponder, J Phys Chem B, 107, 5933 (2003).
+
+.. _amoeba-Shi:
+
+**(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp,
+ 9, 4046, 2013.
+
+.. _amoeba-Rackers:
+
+**(Rackers)** Rackers and Ponder, J Chem Phys, 150, 084104 (2010).
diff --git a/examples/README b/examples/README
index 9e873b49b9..55f157ab5a 100644
--- a/examples/README
+++ b/examples/README
@@ -59,6 +59,7 @@ sub-directories:
 
 accelerate: use of all the various accelerator packages
 airebo:   polyethylene with AIREBO potential
+amoeba:   small water and bio models with AMOEBA and HIPPO potentials
 atm:      Axilrod-Teller-Muto potential
 balance:  dynamic load balancing, 2d system
 body:     body particles, 2d system
diff --git a/examples/amoeba/amoeba_ubiquitin.key b/examples/amoeba/amoeba_ubiquitin.key
new file mode 100644
index 0000000000..db0a23c950
--- /dev/null
+++ b/examples/amoeba/amoeba_ubiquitin.key
@@ -0,0 +1,17 @@
+parameters    ./amoeba.prm
+verbose
+neighbor-list
+tau-temperature                 1.0
+tau-pressure                    2.0
+a-axis                        54.99
+b-axis                        41.91
+c-axis                        41.91
+vdw-cutoff                     12.0
+ewald
+ewald-alpha 0.4
+pewald-alpha 0.5
+ewald-cutoff                    7.0
+#pme-grid                   60 45 45
+pme-grid                   60 48 48
+pme-order                         5
+polar-eps                   0.00001
diff --git a/examples/amoeba/amoeba_ubiquitin.prm b/examples/amoeba/amoeba_ubiquitin.prm
new file mode 100644
index 0000000000..1ada1036ef
--- /dev/null
+++ b/examples/amoeba/amoeba_ubiquitin.prm
@@ -0,0 +1,11583 @@
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              AMOEBA-BIO-2009
+
+bond-cubic              -2.55
+bond-quartic            3.793125
+angle-cubic             -0.014
+angle-quartic           0.000056
+angle-pentic            -0.0000007
+angle-sextic            0.000000022
+opbendtype              ALLINGER
+opbend-cubic            -0.014
+opbend-quartic          0.000056
+opbend-pentic           -0.0000007
+opbend-sextic           0.000000022
+torsionunit             0.5
+vdwtype                 BUFFERED-14-7
+radiusrule              CUBIC-MEAN
+radiustype              R-MIN
+radiussize              DIAMETER
+epsilonrule             HHG
+dielectric              1.0
+polarization            MUTUAL
+vdw-12-scale            0.0
+vdw-13-scale            0.0
+vdw-14-scale            1.0
+vdw-15-scale            1.0
+mpole-12-scale          0.0
+mpole-13-scale          0.0
+mpole-14-scale          0.4
+mpole-15-scale          1.0
+polar-12-scale          0.0
+polar-13-scale          0.0
+polar-14-scale          1.0
+polar-15-scale          1.0
+polar-12-intra          0.0
+polar-13-intra          0.0
+polar-14-intra          0.5
+polar-15-intra          1.0
+direct-11-scale         0.0
+direct-12-scale         1.0
+direct-13-scale         1.0
+direct-14-scale         1.0
+mutual-11-scale         1.0
+mutual-12-scale         1.0
+mutual-13-scale         1.0
+mutual-14-scale         1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+This file contains the 2009 AMOEBA biopolymer force field, with updates
+to the original AMOEBA protein parameters made during Fall 2009, and a
+beta version of AMOEBA nucleic acid parameters due to Chuanjie Wu
+
+Y. Shi, Z. Xia, J. Zhang, R. Best, J. W. Ponder and P. Ren, "The Polarizable
+Atomic Multipole-Based AMOEBA Force Field for Proteins", J. Chem. Theory
+Comput., 9, 4046-4063 (2013)
+
+P. Ren, C. Wu and J. W. Ponder, "Polarizable Atomic Multipole-Based
+Molecular Mechanics for Organic Molecules", J. Chem. Theory Comput.,
+7, 3143-3161 (2011)
+
+J. C. Wu, J.-P. Piquemal, R. Chaudret, P. Reinhardt and P. Ren,
+"Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using
+the AMOEBA Force Field", J. Chem. Theory Comput., 6, 2059-2070 (2010)
+
+A. Grossfield, P. Ren, J. W. Ponder, "Ion Solvation Thermodynamics from
+Simulation with a Polarizable Force Field", J. Am. Chem. Soc., 125,
+15671-15682 (2003)
+
+P. Ren and J. W. Ponder, "Polarizable Atomic Multipole Water Model for
+Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947 (2003)
+
+Monovalent ion parameters taken from Zhi Wang, Ph.D. thesis, Department
+of Chemistry, Washington University in St. Louis, May 2018; available
+from https://dasher.wustl.edu/ponder/
+
+
+   ###############################################
+   ##                                           ##
+   ##  AMOEBA Protein Force Field Atom Classes  ##
+   ##                                           ##
+   ##   1  Backbone Amide Nitrogen              ##
+   ##   2  Glycine Alpha Carbon                 ##
+   ##   3  Backbone Carbonyl Carbon             ##
+   ##   4  Amide or Guanidinium Hydrogen        ##
+   ##   5  Amide Carbonyl Oxygen                ##
+   ##   6  Methine Hydrogen                     ##
+   ##   7  Methine Carbon                       ##
+   ##   8  Methyl or Methylene Carbon           ##
+   ##   9  Methyl or Methylene Hydrogen         ##
+   ##  10  Hydroxyl Oxygen                      ##
+   ##  11  Hydroxyl Hydrogen                    ##
+   ##  12  Sulfide or Disulfide Sulfur          ##
+   ##  13  Sulfhydryl Hydrogen                  ##
+   ##  14  Thiolate Sulfur                      ##
+   ##  15  Proline Backbone Nitrogen            ##
+   ##  16  Proline Ring Methylene Carbon        ##
+   ##  17  Phenyl Carbon                        ##
+   ##  18  Phenyl Hydrogen                      ##
+   ##  19  Phenolic Oxygen                      ##
+   ##  20  Phenolic Hydrogen                    ##
+   ##  21  Phenoxide Oxygen                     ##
+   ##  22  Indole Carbon                        ##
+   ##  23  Indole CH Hydrogen                   ##
+   ##  24  Imidazole or Indole NH Nitrogen      ##
+   ##  25  Imidazole or Indole NH Hydrogen      ##
+   ##  26  Imidazole C=C Carbon                 ##
+   ##  27  Imidazole CH Hydrogen                ##
+   ##  28  Imidazole N=C-N Carbon               ##
+   ##  29  Imidazole C=N Nitrogen               ##
+   ##  30  Carboxylate Carbon                   ##
+   ##  31  Carboxylate Oxygen                   ##
+   ##  32  Carboxylic Acid Carbonyl Oxygen      ##
+   ##  33  Carboxylic Acid Hydroxyl Oxygen      ##
+   ##  34  Carboxylic Acid Hydrogen             ##
+   ##  35  Amine or Ammonium Nitrogen           ##
+   ##  36  Ammonium Hydrogen                    ##
+   ##  37  Amine Hydrogen                       ##
+   ##  38  Guanidinium Hydrogen                 ##
+   ##  39  Guanidinium Carbon                   ##
+   ##  40  Acetyl or NMe Methyl Carbon          ##
+   ##  41  N-Terminal Ammonium Nitrogen         ##
+   ##  42  N-Terminal Ammonium Hydrogen         ##
+   ##                                           ##
+   ###############################################
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom          1    1    N     "Glycine N"                    7    14.003    3
+atom          2    2    CA    "Glycine CA"                   6    12.000    4
+atom          3    3    C     "Glycine C"                    6    12.000    3
+atom          4    4    HN    "Glycine HN"                   1     1.008    1
+atom          5    5    O     "Glycine O"                    8    15.995    1
+atom          6    6    H     "Glycine HA"                   1     1.008    1
+atom          7    1    N     "Alanine N"                    7    14.003    3
+atom          8    7    CA    "Alanine CA"                   6    12.000    4
+atom          9    3    C     "Alanine C"                    6    12.000    3
+atom         10    4    HN    "Alanine HN"                   1     1.008    1
+atom         11    5    O     "Alanine O"                    8    15.995    1
+atom         12    6    H     "Alanine HA"                   1     1.008    1
+atom         13    8    C     "Alanine CB"                   6    12.000    4
+atom         14    9    H     "Alanine HB"                   1     1.008    1
+atom         15    7    C     "Valine CB"                    6    12.000    4
+atom         16    6    H     "Valine HB"                    1     1.008    1
+atom         17    8    C     "Valine CG"                    6    12.000    4
+atom         18    9    H     "Valine HG"                    1     1.008    1
+atom         19    8    C     "Leucine CB"                   6    12.000    4
+atom         20    9    H     "Leucine HB"                   1     1.008    1
+atom         21    7    C     "Leucine CG"                   6    12.000    4
+atom         22    6    H     "Leucine HG"                   1     1.008    1
+atom         23    8    C     "Leucine CD"                   6    12.000    4
+atom         24    9    H     "Leucine HD"                   1     1.008    1
+atom         25    7    C     "Isoleucine CB"                6    12.000    4
+atom         26    6    H     "Isoleucine HB"                1     1.008    1
+atom         27    8    C     "Isoleucine CG"                6    12.000    4
+atom         28    9    H     "Isoleucine HG"                1     1.008    1
+atom         29    8    C     "Isoleucine CG"                6    12.000    4
+atom         30    9    H     "Isoleucine HG"                1     1.008    1
+atom         31    8    C     "Isoleucine CD"                6    12.000    4
+atom         32    9    H     "Isoleucine HD"                1     1.008    1
+atom         33    7    CA    "Serine CA"                    6    12.000    4
+atom         34    8    C     "Serine CB"                    6    12.000    4
+atom         35    9    H     "Serine HB"                    1     1.008    1
+atom         36   10    OH    "Serine OG"                    8    15.995    2
+atom         37   11    HO    "Serine HG"                    1     1.008    1
+atom         38    7    C     "Threonine CB"                 6    12.000    4
+atom         39    6    H     "Threonine HB"                 1     1.008    1
+atom         40    8    C     "Threonine CG"                 6    12.000    4
+atom         41    9    H     "Threonine HG"                 1     1.008    1
+atom         42   10    OH    "Threonine O"                  8    15.995    2
+atom         43   11    HO    "Threonine H"                  1     1.008    1
+atom         44    7    CA    "Cysteine CA"                  6    12.000    4
+atom         45    8    C     "Cysteine CB"                  6    12.000    4
+atom         46    9    H     "Cysteine HB"                  1     1.008    1
+atom         47   12    SH    "Cysteine SG"                 16    31.972    2
+atom         48   13    HS    "Cysteine HG"                  1     1.008    1
+atom         49   12    SS    "Cystine SG"                  16    31.972    2
+atom         50    8    C     "Cysteine Anion CB"            6    12.000    4
+atom         51    9    H     "Cysteine Anion HB"            1     1.008    1
+atom         52   14    S     "Cysteine Anion S-"           16    31.972    1
+atom         53   15    N     "Proline N"                    7    14.003    3
+atom         54    7    CA    "Proline CA"                   6    12.000    4
+atom         55    3    C     "Proline C"                    6    12.000    3
+atom         56    5    O     "Proline O"                    8    15.995    1
+atom         57    6    H     "Proline HA"                   1     1.008    1
+atom         58   16    C     "Proline CB"                   6    12.000    4
+atom         59    9    H     "Proline HB"                   1     1.008    1
+atom         60   16    C     "Proline CG"                   6    12.000    4
+atom         61    9    H     "Proline HG"                   1     1.008    1
+atom         62   16    C     "Proline CD"                   6    12.000    4
+atom         63    6    H     "Proline HD"                   1     1.008    1
+atom         64    8    C     "Phenylalanine CB"             6    12.000    4
+atom         65    9    H     "Phenylalanine HB"             1     1.008    1
+atom         66   17    C     "Phenylalanine CG"             6    12.000    3
+atom         67   17    C     "Phenylalanine CD"             6    12.000    3
+atom         68   18    H     "Phenylalanine HD"             1     1.008    1
+atom         69   17    C     "Phenylalanine CE"             6    12.000    3
+atom         70   18    H     "Phenylalanine HE"             1     1.008    1
+atom         71   17    C     "Phenylalanine CZ"             6    12.000    3
+atom         72   18    H     "Phenylalanine HZ"             1     1.008    1
+atom         73    8    C     "Tyrosine CB"                  6    12.000    4
+atom         74    9    H     "Tyrosine HB"                  1     1.008    1
+atom         75   17    C     "Tyrosine CG"                  6    12.000    3
+atom         76   17    C     "Tyrosine CD"                  6    12.000    3
+atom         77   18    H     "Tyrosine HD"                  1     1.008    1
+atom         78   17    C     "Tyrosine CE"                  6    12.000    3
+atom         79   18    H     "Tyrosine HE"                  1     1.008    1
+atom         80   17    C     "Tyrosine CZ"                  6    12.000    3
+atom         81   19    OH    "Tyrosine OH"                  8    15.995    2
+atom         82   20    HO    "Tyrosine HH"                  1     1.008    1
+atom         83    8    C     "Tyrosine Anion CB"            6    12.000    4
+atom         84    9    H     "Tyrosine Anion HB"            1     1.008    1
+atom         85   17    C     "Tyrosine Anion CG"            6    12.000    3
+atom         86   17    C     "Tyrosine Anion CD"            6    12.000    3
+atom         87   18    H     "Tyrosine Anion HD"            1     1.008    1
+atom         88   17    C     "Tyrosine Anion CE"            6    12.000    3
+atom         89   18    H     "Tyrosine Anion HE"            1     1.008    1
+atom         90   17    C     "Tyrosine Anion CZ"            6    12.000    3
+atom         91   21    O-    "Tyrosine Anion O-"            8    15.995    1
+atom         92    8    C     "Tryptophan CB"                6    12.000    4
+atom         93    9    H     "Tryptophan HB"                1     1.008    1
+atom         94   22    C     "Tryptophan CG"                6    12.000    3
+atom         95   22    C     "Tryptophan CD1"               6    12.000    3
+atom         96   23    H     "Tryptophan HD1"               1     1.008    1
+atom         97   22    C     "Tryptophan CD2"               6    12.000    3
+atom         98   24    N     "Tryptophan NE1"               7    14.003    3
+atom         99   25    HN    "Tryptophan HE1"               1     1.008    1
+atom        100   22    C     "Tryptophan CE2"               6    12.000    3
+atom        101   22    C     "Tryptophan CE3"               6    12.000    3
+atom        102   23    H     "Tryptophan HE3"               1     1.008    1
+atom        103   22    C     "Tryptophan CZ2"               6    12.000    3
+atom        104   23    H     "Tryptophan HZ2"               1     1.008    1
+atom        105   22    C     "Tryptophan CZ3"               6    12.000    3
+atom        106   23    H     "Tryptophan HZ3"               1     1.008    1
+atom        107   22    C     "Tryptophan CH2"               6    12.000    3
+atom        108   23    H     "Tryptophan HH2"               1     1.008    1
+atom        109    8    C     "Histidine (+) CB"             6    12.000    4
+atom        110    9    H     "Histidine (+) HB"             1     1.008    1
+atom        111   26    C     "Histidine (+) CG"             6    12.000    3
+atom        112   24    N     "Histidine (+) ND1"            7    14.003    3
+atom        113   25    HN    "Histidine (+) HD1"            1     1.008    1
+atom        114   26    C     "Histidine (+) CD2"            6    12.000    3
+atom        115   27    H     "Histidine (+) HD2"            1     1.008    1
+atom        116   28    C     "Histidine (+) CE1"            6    12.000    3
+atom        117   27    H     "Histidine (+) HE1"            1     1.008    1
+atom        118   24    N     "Histidine (+) NE2"            7    14.003    3
+atom        119   25    HN    "Histidine (+) HE2"            1     1.008    1
+atom        120    8    C     "Histidine (HD) CB"            6    12.000    4
+atom        121    9    H     "Histidine (HD) HB"            1     1.008    1
+atom        122   26    C     "Histidine (HD) CG"            6    12.000    3
+atom        123   24    N     "Histidine (HD) ND1"           7    14.003    3
+atom        124   25    HN    "Histidine (HD) HD1"           1     1.008    1
+atom        125   26    C     "Histidine (HD) CD2"           6    12.000    3
+atom        126   27    H     "Histidine (HD) HD2"           1     1.008    1
+atom        127   28    C     "Histidine (HD) CE1"           6    12.000    3
+atom        128   27    H     "Histidine (HD) HE1"           1     1.008    1
+atom        129   29    N     "Histidine (HD) NE2"           7    14.003    2
+atom        130    8    C     "Histidine (HE) CB"            6    12.000    4
+atom        131    9    H     "Histidine (HE) HB"            1     1.008    1
+atom        132   26    C     "Histidine (HE) CG"            6    12.000    3
+atom        133   29    N     "Histidine (HE) ND1"           7    14.003    2
+atom        134   26    C     "Histidine (HE) CD2"           6    12.000    3
+atom        135   27    H     "Histidine (HE) HD2"           1     1.008    1
+atom        136   28    C     "Histidine (HE) CE1"           6    12.000    3
+atom        137   27    H     "Histidine (HE) HE1"           1     1.008    1
+atom        138   24    N     "Histidine (HE) NE2"           7    14.003    3
+atom        139   25    HN    "Histidine (HE) HE2"           1     1.008    1
+atom        140    8    C     "Aspartate CB"                 6    12.000    4
+atom        141    9    H     "Aspartate HB"                 1     1.008    1
+atom        142   30    C     "Aspartate CG"                 6    12.000    3
+atom        143   31    O     "Aspartate OD"                 8    15.995    1
+atom        144    8    C     "Aspartic Acid CB"             6    12.000    4
+atom        145    9    H     "Aspartic Acid HB"             1     1.008    1
+atom        146   30    C     "Aspartic Acid CG"             6    12.000    3
+atom        147   32    O     "Aspartic Acid OD1"            8    15.995    1
+atom        148   33    OH    "Aspartic Acid OD2"            8    15.995    2
+atom        149   34    HO    "Aspartic Acid HD2"            1     1.008    1
+atom        150    8    C     "Asparagine CB"                6    12.000    4
+atom        151    9    H     "Asparagine HB"                1     1.008    1
+atom        152    3    C     "Asparagine CG"                6    12.000    3
+atom        153    5    O     "Asparagine OD1"               8    15.995    1
+atom        154    1    N     "Asparagine ND2"               7    14.003    3
+atom        155    4    HN    "Asparagine HD2"               1     1.008    1
+atom        156    8    C     "Glutamate CB"                 6    12.000    4
+atom        157    9    H     "Glutamate HB"                 1     1.008    1
+atom        158    8    C     "Glutamate CG"                 6    12.000    4
+atom        159    9    H     "Glutamate HG"                 1     1.008    1
+atom        160   30    C     "Glutamate CD"                 6    12.000    3
+atom        161   31    O     "Glutamate OE"                 8    15.995    1
+atom        162    8    C     "Glutamic Acid CB"             6    12.000    4
+atom        163    9    H     "Glutamic Acid HB"             1     1.008    1
+atom        164    8    C     "Glutamic Acid CG"             6    12.000    4
+atom        165    9    H     "Glutamic Acid HG"             1     1.008    1
+atom        166   30    C     "Glutamic Acid CD"             6    12.000    3
+atom        167   32    O     "Glutamic Acid OE1"            8    15.995    1
+atom        168   33    OH    "Glutamic Acid OE2"            8    15.995    2
+atom        169   34    HO    "Glutamic Acid HE2"            1     1.008    1
+atom        170    8    C     "Glutamine CB"                 6    12.000    4
+atom        171    9    H     "Glutamine HB"                 1     1.008    1
+atom        172    8    C     "Glutamine CG"                 6    12.000    4
+atom        173    9    H     "Glutamine HG"                 1     1.008    1
+atom        174    3    C     "Glutamine CD"                 6    12.000    3
+atom        175    5    O     "Glutamine OE1"                8    15.995    1
+atom        176    1    N     "Glutamine NE2"                7    14.003    3
+atom        177    4    HN    "Glutamine HE2"                1     1.008    1
+atom        178    8    C     "Methionine CB"                6    12.000    4
+atom        179    9    H     "Methionine HB"                1     1.008    1
+atom        180    8    C     "Methionine CG"                6    12.000    4
+atom        181    9    H     "Methionine HG"                1     1.008    1
+atom        182   12    S     "Methionine SD"               16    31.972    2
+atom        183    8    C     "Methionine CE"                6    12.000    4
+atom        184    9    H     "Methionine HE"                1     1.008    1
+atom        185    8    C     "Lysine CB"                    6    12.000    4
+atom        186    9    H     "Lysine HB"                    1     1.008    1
+atom        187    8    C     "Lysine CG"                    6    12.000    4
+atom        188    9    H     "Lysine HG"                    1     1.008    1
+atom        189    8    C     "Lysine CD"                    6    12.000    4
+atom        190    9    H     "Lysine HD"                    1     1.008    1
+atom        191    8    C     "Lysine CE"                    6    12.000    4
+atom        192    9    H     "Lysine HE"                    1     1.008    1
+atom        193   35    N     "Lysine NZ"                    7    14.003    4
+atom        194   36    HN    "Lysine HN"                    1     1.008    1
+atom        195    8    C     "Lysine (Neutral) CB"          6    12.000    4
+atom        196    9    H     "Lysine (Neutral) HB"          1     1.008    1
+atom        197    8    C     "Lysine (Neutral) CG"          6    12.000    4
+atom        198    9    H     "Lysine (Neutral) HG"          1     1.008    1
+atom        199    8    C     "Lysine (Neutral) CD"          6    12.011    4
+atom        200    9    H     "Lysine (Neutral) HD"          1     1.008    1
+atom        201    8    C     "Lysine (Neutral) CE"          6    12.011    4
+atom        202    9    H     "Lysine (Neutral) HE"          1     1.008    1
+atom        203   35    N     "Lysine (Neutral) NZ"          7    14.007    3
+atom        204   37    HN    "Lysine (Neutral) HN"          1     1.008    1
+atom        205    8    C     "Arginine CB"                  6    12.000    4
+atom        206    9    H     "Arginine HB"                  1     1.008    1
+atom        207    8    C     "Arginine CG"                  6    12.000    4
+atom        208    9    H     "Arginine HG"                  1     1.008    1
+atom        209    8    C     "Arginine CD"                  6    12.000    4
+atom        210    9    H     "Arginine HD"                  1     1.008    1
+atom        211    1    N     "Arginine NE"                  7    14.003    3
+atom        212   38    HN    "Arginine HE"                  1     1.008    1
+atom        213   39    C     "Arginine CZ"                  6    12.000    3
+atom        214    1    N     "Arginine NH"                  7    14.003    3
+atom        215   38    HN    "Arginine HH"                  1     1.008    1
+atom        216    8    C     "Ornithine CB"                 6    12.000    4
+atom        217    9    H     "Ornithine HB"                 1     1.008    1
+atom        218    8    C     "Ornithine CG"                 6    12.000    4
+atom        219    9    H     "Ornithine HG"                 1     1.008    1
+atom        220    8    C     "Ornithine CD"                 6    12.000    4
+atom        221    9    H     "Ornithine HD"                 1     1.008    1
+atom        222   35    N     "Ornithine NE"                 7    14.003    4
+atom        223   36    HN    "Ornithine HE"                 1     1.008    1
+atom        224   40    C     "Acetyl Cap CH3"               6    12.000    4
+atom        225    6    H     "Acetyl Cap H3C"               1     1.008    1
+atom        226    3    C     "Acetyl Cap C"                 6    12.000    3
+atom        227    5    O     "Acetyl Cap O"                 8    15.995    1
+atom        228    1    N     "Amide Cap NH2"                7    14.003    3
+atom        229    4    HN    "Amide Cap H2N"                1     1.008    1
+atom        230    1    N     "N-MeAmide Cap N"              7    14.003    3
+atom        231    4    HN    "N-MeAmide Cap HN"             1     1.008    1
+atom        232   40    C     "N-MeAmide Cap CH3"            6    12.000    4
+atom        233    6    H     "N-MeAmide Cap H3C"            1     1.008    1
+atom        234   41    N     "N-Terminal NH3+"              7    14.003    4
+atom        235   42    H     "N-Terminal H3N+"              1     1.008    1
+atom        236   35    N     "N-Terminal NH2"               7    14.003    3
+atom        237   37    H     "N-Terminal H2N"               1     1.008    1
+atom        238   30    C     "C-Terminal COO-"              6    12.000    3
+atom        239   31    O     "C-Terminal COO-"              8    15.995    1
+atom        240   30    C     "C-Terminal COOH"              6    12.000    3
+atom        241   32    O     "C-Terminal COOH"              8    15.995    1
+atom        242   33    OH    "C-Terminal COOH"              8    15.995    2
+atom        243   34    HO    "C-Terminal COOH"              1     1.008    1
+atom        244   41    N     "N-Terminal PRO NH2+"          7    14.003    4
+atom        245   42    HN    "N-Terminal PRO H2N+"          1     1.008    1
+atom        246    7    CA    "N-Terminal PRO CA"            6    12.000    4
+atom        247    3    C     "N-Terminal PRO C"             6    12.000    3
+atom        248    5    O     "N-Terminal PRO O"             8    15.995    1
+atom        249    6    H     "N-Terminal PRO HA"            1     1.008    1
+atom        250   16    C     "N-Terminal PRO CD"            6    12.000    4
+atom        251    6    H     "N-Terminal PRO HD"            1     1.008    1
+atom        252   43    N*    "Adenine N9"                   7    14.007    3
+atom        253   44    CB    "Adenine C4"                   6    12.011    3
+atom        254   44    CB    "Adenine C5"                   6    12.011    3
+atom        255   45    NB    "Adenine N7"                   7    14.007    2
+atom        256   46    CK    "Adenine C8"                   6    12.011    3
+atom        257   47    NC    "Adenine N3"                   7    14.007    2
+atom        258   48    CQ    "Adenine C2"                   6    12.011    3
+atom        259   47    NC    "Adenine N1"                   7    14.007    2
+atom        260   49    CA    "Adenine C6"                   6    12.011    3
+atom        261   50    H5    "Adenine H2"                   1     1.008    1
+atom        262   51    N2    "Adenine N6"                   7    14.007    3
+atom        263   52    H     "Adenine H61"                  1     1.008    1
+atom        264   52    H     "Adenine H62"                  1     1.008    1
+atom        265   50    H5    "Adenine H8"                   1     1.008    1
+atom        266   43    N*    "Cytosine N1"                  7    14.007    3
+atom        267   53    C     "Cytosine C2"                  6    12.011    3
+atom        268   47    NC    "Cytosine N3"                  7    14.007    2
+atom        269   49    CA    "Cytosine C4"                  6    12.011    3
+atom        270   54    CM    "Cytosine C5"                  6    12.011    3
+atom        271   54    CM    "Cytosine C6"                  6    12.011    3
+atom        272   55    O     "Cytosine O2"                  8    15.999    1
+atom        273   51    N2    "Cytosine N4"                  7    14.007    3
+atom        274   52    H     "Cytosine H41"                 1     1.008    1
+atom        275   52    H     "Cytosine H42"                 1     1.008    1
+atom        276   56    HA    "Cytosine H5"                  1     1.008    1
+atom        277   57    H4    "Cytosine H6"                  1     1.008    1
+atom        278   43    N*    "Guanine N9"                   7    14.007    3
+atom        279   44    CB    "Guanine C4"                   6    12.011    3
+atom        280   44    CB    "Guanine C5"                   6    12.011    3
+atom        281   45    NB    "Guanine N7"                   7    14.007    2
+atom        282   46    CK    "Guanine C8"                   6    12.011    3
+atom        283   47    NC    "Guanine N3"                   7    14.007    2
+atom        284   49    CA    "Guanine C2"                   6    12.011    3
+atom        285   58    NA    "Guanine N1"                   7    14.007    3
+atom        286   53    C     "Guanine C6"                   6    12.011    3
+atom        287   59    H     "Guanine H1"                   1     1.008    1
+atom        288   51    N2    "Guanine N2"                   7    14.007    3
+atom        289   52    H     "Guanine H21"                  1     1.008    1
+atom        290   52    H     "Guanine H22"                  1     1.008    1
+atom        291   55    O     "Guanine O6"                   8    15.999    1
+atom        292   50    H5    "Guanine H8"                   1     1.008    1
+atom        293   43    N*    "Thymine N1"                   7    14.007    3
+atom        294   53    C     "Thymine C2"                   6    12.011    3
+atom        295   58    NA    "Thymine N3"                   7    14.007    3
+atom        296   53    C     "Thymine C4"                   6    12.011    3
+atom        297   54    CM    "Thymine C5"                   6    12.011    3
+atom        298   54    CM    "Thymine C6"                   6    12.011    3
+atom        299   55    O     "Thymine O2"                   8    15.999    1
+atom        300   59    H     "Thymine H3"                   1     1.008    1
+atom        301   55    O     "Thymine O4"                   8    15.999    1
+atom        302   60    CT    "Thymine C7"                   6    12.011    4
+atom        303   61    HC    "Thymine H7"                   1     1.008    1
+atom        304   57    H4    "Thymine H6"                   1     1.008    1
+atom        305   43    N*    "Uracil N1"                    7    14.007    3
+atom        306   53    C     "Uracil C2"                    6    12.011    3
+atom        307   58    NA    "Uracil N3"                    7    14.007    3
+atom        308   53    C     "Uracil C4"                    6    12.011    3
+atom        309   54    CM    "Uracil C5"                    6    12.011    3
+atom        310   54    CM    "Uracil C6"                    6    12.011    3
+atom        311   55    O     "Uracil O2"                    8    15.999    1
+atom        312   59    H     "Uracil H3"                    1     1.008    1
+atom        313   55    O     "Uracil O4"                    8    15.999    1
+atom        314   56    HA    "Uracil H5"                    1     1.008    1
+atom        315   57    H4    "Uracil H6"                    1     1.008    1
+atom        316   62    OS    "Ribose O5' (CU)"              8    15.999    2
+atom        317   60    CT    "Ribose C5' (CU)"              6    12.011    4
+atom        318   61    H1    "Ribose H5'1 (CU)"             1     1.008    1
+atom        319   61    H1    "Ribose H5'2 (CU)"             1     1.008    1
+atom        320   63    CT    "Ribose C4' (CU)"              6    12.011    4
+atom        321   64    H1    "Ribose H4' (CU)"              1     1.008    1
+atom        322   62    OS    "Ribose O4' (CU)"              8    15.999    2
+atom        323   63    CT    "Ribose C1' (CU)"              6    12.011    4
+atom        324   65    H2    "Ribose H1' (CU)"              1     1.008    1
+atom        325   63    CT    "Ribose C3' (CU)"              6    12.011    4
+atom        326   64    H1    "Ribose H3' (CU)"              1     1.008    1
+atom        327   63    CT    "Ribose C2' (CU)"              6    12.011    4
+atom        328   64    H1    "Ribose H2'1 (CU)"             1     1.008    1
+atom        329   66    OH    "Ribose O2' (CU)"              8    15.999    2
+atom        330   67    HO    "Ribose HO'2 (CU)"             1     1.008    1
+atom        331   62    OS    "Ribose O3' (CU)"              8    15.999    2
+atom        332   62    OS    "Ribose O5' (AG)"              8    15.999    2
+atom        333   60    CT    "Ribose C5' (AG)"              6    12.011    4
+atom        334   61    H1    "Ribose H5'1 (AG)"             1     1.008    1
+atom        335   61    H1    "Ribose H5'2 (AG)"             1     1.008    1
+atom        336   63    CT    "Ribose C4' (AG)"              6    12.011    4
+atom        337   64    H1    "Ribose H4' (AG)"              1     1.008    1
+atom        338   68    OS    "Ribose O4' (AG)"              8    15.999    2
+atom        339   63    CT    "Ribose C1' (AG)"              6    12.011    4
+atom        340   65    H2    "Ribose H1' (AG)"              1     1.008    1
+atom        341   63    CT    "Ribose C3' (AG)"              6    12.011    4
+atom        342   64    H1    "Ribose H3' (AG)"              1     1.008    1
+atom        343   63    CT    "Ribose C2' (AG)"              6    12.011    4
+atom        344   64    H1    "Ribose H2'1 (AG)"             1     1.008    1
+atom        345   66    OH    "Ribose O2' (AG)"              8    15.999    2
+atom        346   67    HO    "Ribose HO'2 (AG)"             1     1.008    1
+atom        347   62    OS    "Ribose O3' (AG)"              8    15.999    2
+atom        348   62    OS    "Deoxyribose O5' (CT)"         8    15.999    2
+atom        349   60    CT    "Deoxyribose C5' (CT)"         6    12.011    4
+atom        350   61    H1    "Deoxyribose H5'1 (CT)"        1     1.008    1
+atom        351   61    H1    "Deoxyribose H5'2 (CT)"        1     1.008    1
+atom        352   69    CT    "Deoxyribose C4' (CT)"         6    12.011    4
+atom        353   64    H1    "Deoxyribose H4' (CT)"         1     1.008    1
+atom        354   62    OS    "Deoxyribose O4' (CT)"         8    15.999    2
+atom        355   69    CT    "Deoxyribose C1' (CT)"         6    12.011    4
+atom        356   65    H2    "Deoxyribose H1' (CT)"         1     1.008    1
+atom        357   69    CT    "Deoxyribose C3' (CT)"         6    12.011    4
+atom        358   64    H1    "Deoxyribose H3' (CT)"         1     1.008    1
+atom        359   69    CT    "Deoxyribose C2' (CT)"         6    12.011    4
+atom        360   64    H1    "Deoxyribose H2'1 (CT)"        1     1.008    1
+atom        361   64    H1    "Deoxyribose H2'2 (CT)"        1     1.008    1
+atom        362   62    OS    "Deoxyribose O3' (CT)"         8    15.999    2
+atom        363   62    OS    "Deoxyribose O5' (AG)"         8    15.999    2
+atom        364   60    CT    "Deoxyribose C5' (AG)"         6    12.011    4
+atom        365   61    H1    "Deoxyribose H5'1 (AG)"        1     1.008    1
+atom        366   61    H1    "Deoxyribose H5'2 (AG)"        1     1.008    1
+atom        367   69    CT    "Deoxyribose C4' (AG)"         6    12.011    4
+atom        368   64    H1    "Deoxyribose H4' (AG)"         1     1.008    1
+atom        369   68    OS    "Deoxyribose O4' (AG)"         8    15.999    2
+atom        370   69    CT    "Deoxyribose C1' (AG)"         6    12.011    4
+atom        371   65    H2    "Deoxyribose H1' (AG)"         1     1.008    1
+atom        372   69    CT    "Deoxyribose C3' (AG)"         6    12.011    4
+atom        373   64    H1    "Deoxyribose H3' (AG)"         1     1.008    1
+atom        374   69    CT    "Deoxyribose C2' (AG)"         6    12.011    4
+atom        375   64    H1    "Deoxyribose H2'1 (AG)"        1     1.008    1
+atom        376   64    H1    "Deoxyribose H2'2 (AG)"        1     1.008    1
+atom        377   62    OS    "Deoxyribose O3' (AG)"         8    15.999    2
+atom        378   70    P     "R-Phosphodiester P"          15    30.974    4
+atom        379   71    O2    "R-Phosphodiester OP"          8    15.999    1
+atom        380   62    OH    "R-5'-Hydroxyl O5'T"           8    15.999    2
+atom        381   72    HO    "R-5'-Hydroxyl H5T"            1     1.008    1
+atom        382   62    OS    "R-5'-Phosphate O5'"           8    15.999    2
+atom        383   70    P     "R-5'-Phosphate P"            15    30.974    4
+atom        384   71    O2    "R-5'-Phosphate OP"            8    15.999    1
+atom        385   62    OH    "R-3'-Hydroxyl O3'T"           8    15.999    2
+atom        386   72    HO    "R-3'-Hydroxyl H3T"            1     1.008    1
+atom        387   62    OS    "R-3'-Phosphate O3'"           8    15.999    2
+atom        388   70    P     "R-3'-Phosphate P"            15    30.974    4
+atom        389   71    O2    "R-3'-Phosphate OP"            8    15.999    1
+atom        390   70    P     "D-Phosphodiester P"          15    30.974    4
+atom        391   71    O2    "D-Phosphodiester OP"          8    15.999    1
+atom        392   62    OH    "D-5'-Hydroxyl O5'T"           8    15.999    2
+atom        393   72    HO    "D-5'-Hydroxyl H5T"            1     1.008    1
+atom        394   62    OS    "D-5'-Phosphate O5'"           8    15.999    2
+atom        395   70    P     "D-5'-Phosphate P"            15    30.974    4
+atom        396   71    O2    "D-5'-Phosphate OP"            8    15.999    1
+atom        397   62    OH    "D-3'-Hydroxyl O3'T"           8    15.999    2
+atom        398   72    HO    "D-3'-Hydroxyl H3T"            1     1.008    1
+atom        399   62    OS    "D-3'-Phosphate O3'"           8    15.999    2
+atom        400   70    P     "D-3'-Phosphate P"            15    30.974    4
+atom        401   71    O2    "D-3'-Phosphate OP"            8    15.999    1
+atom        402   73    O     "AMOEBA Water O"               8    15.999    2
+atom        403   74    H     "AMOEBA Water H"               1     1.008    1
+atom        404   75    Li+   "Lithium Ion Li+"              3     6.941    0
+atom        405   76    Na+   "Sodium Ion Na+"              11    22.990    0
+atom        406   77    K+    "Potassium Ion K+"            19    39.098    0
+atom        407   78    Rb+   "Rubidium Ion Rb+"            37    85.468    0
+atom        408   79    Cs+   "Cesium Ion Cs+"              55   132.905    0
+atom        409   80    Be+   "Beryllium Ion Be+2"           4     9.012    0
+atom        410   81    Mg+   "Magnesium Ion Mg+2"          12    24.305    0
+atom        411   82    Ca+   "Calcium Ion Ca+2"            20    40.078    0
+atom        412   83    Zn+   "Zinc Ion Zn+2"               30    65.380    0
+atom        413   84    F-    "Fluoride Ion F-"              9    18.998    0
+atom        414   85    Cl-   "Chloride Ion Cl-"            17    35.453    0
+atom        415   86    Br-   "Bromide Ion Br-"             35    79.904    0
+atom        416   87    I-    "Iodide Ion I-"               53   126.904    0
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw           1               3.7100     0.1100
+vdw           2               3.8200     0.1010
+vdw           3               3.8200     0.1060
+vdw           4               2.5900     0.0220      0.900
+vdw           5               3.3000     0.1120
+vdw           6               2.9400     0.0260      0.910
+vdw           7               3.6500     0.1010
+vdw           8               3.8200     0.1010
+vdw           9               2.9800     0.0240      0.920
+vdw          10               3.4050     0.1100
+vdw          11               2.6550     0.0135      0.910
+vdw          12               3.9100     0.3850
+vdw          13               3.0000     0.0265      0.980
+vdw          14               4.3500     0.3850
+vdw          15               3.7100     0.1100
+vdw          16               3.8200     0.1010
+vdw          17               3.8000     0.0890
+vdw          18               2.9800     0.0260      0.920
+vdw          19               3.4050     0.1100
+vdw          20               2.6550     0.0135      0.910
+vdw          21               3.3200     0.1120
+vdw          22               3.8000     0.1010
+vdw          23               2.9800     0.0260      0.920
+vdw          24               3.7100     0.1100
+vdw          25               2.5900     0.0220      0.900
+vdw          26               3.8000     0.1010
+vdw          27               2.9800     0.0260      0.920
+vdw          28               3.8000     0.1010
+vdw          29               3.7100     0.1100
+vdw          30               3.8200     0.1060
+vdw          31               3.4500     0.1120
+vdw          32               3.3000     0.1120
+vdw          33               3.4050     0.1100
+vdw          34               2.6550     0.0150      0.910
+vdw          35               3.7100     0.1050
+vdw          36               2.4800     0.0180      0.910
+vdw          37               2.7000     0.0200      0.910
+vdw          38               2.4200     0.0200      0.900
+vdw          39               3.6500     0.1010
+vdw          40               3.8200     0.1010
+vdw          41               3.7100     0.1050
+vdw          42               2.4800     0.0180      0.910
+vdw          43               3.6800     0.1050
+vdw          44               3.7800     0.1010
+vdw          45               3.5000     0.1010
+vdw          46               3.7800     0.1010
+vdw          47               3.5000     0.1050
+vdw          48               3.7800     0.1010
+vdw          49               3.7800     0.1010
+vdw          50               2.6000     0.0180      0.910
+vdw          51               3.5000     0.1010
+vdw          52               2.5500     0.0190      0.910
+vdw          53               3.7800     0.1010
+vdw          54               3.7800     0.1010
+vdw          55               3.3000     0.1120
+vdw          56               2.8000     0.0240      0.910
+vdw          57               2.8000     0.0240      0.910
+vdw          58               3.5000     0.1050
+vdw          59               2.3000     0.0101      0.900
+vdw          60               3.8200     0.1010
+vdw          61               2.9800     0.0240      0.920
+vdw          62               3.4050     0.1120
+vdw          63               3.8200     0.1010
+vdw          64               2.9800     0.0240      0.920
+vdw          65               2.9800     0.0240      0.920
+vdw          66               3.4050     0.1100
+vdw          67               2.6550     0.0135      0.910
+vdw          68               3.4050     0.1100
+vdw          69               3.8200     0.1010
+vdw          70               4.4500     0.3900
+vdw          71               3.3600     0.1120
+vdw          72               2.6550     0.0135      0.910
+vdw          73               3.4050     0.1100
+vdw          74               2.6550     0.0135      0.910
+vdw          75               2.2000     0.0660
+vdw          76               2.9550     0.2800
+vdw          77               3.6800     0.3500
+vdw          78               3.9000     0.3800
+vdw          79               4.1400     0.4200
+vdw          80               1.8800     0.0910
+vdw          81               2.9400     0.3000
+vdw          82               3.6300     0.3500
+vdw          83               2.6800     0.2220
+vdw          84               3.4300     0.2500
+vdw          85               4.1200     0.3400
+vdw          86               4.3200     0.4300
+vdw          87               4.6100     0.5200
+
+
+      #####################################
+      ##                                 ##
+      ##  Van der Waals Pair Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+vdwpr        77   85          4.2360     0.1512
+vdwpr        77   86          4.3790     0.1664
+vdwpr        77   87          4.6360     0.1720
+vdwpr        78   85          4.3150     0.1859
+vdwpr        78   86          4.4480     0.2068
+vdwpr        78   87          4.6900     0.2145
+vdwpr        79   85          4.3450     0.2894
+vdwpr        79   86          4.4750     0.3307
+vdwpr        79   87          4.7110     0.3466
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+bond          1    2          375.00     1.4370
+bond          1    3          482.00     1.3450
+bond          1    4          487.00     1.0280
+bond          1    7          375.00     1.4370
+bond          1    8          374.80     1.4460
+bond          1   38          487.00     1.0280
+bond          1   39          491.40     1.3250
+bond          1   40          375.00     1.4370
+bond          2    3          345.00     1.5090
+bond          2    6          341.00     1.1120
+bond          2   30          345.00     1.5090
+bond          2   35          381.30     1.4610
+bond          2   41          381.30     1.4480
+bond          3    5          662.00     1.2255
+bond          3    7          345.00     1.5090
+bond          3    8          345.00     1.5090
+bond          3   15          482.00     1.3450
+bond          3   40          345.00     1.5090
+bond          6    7          341.00     1.1120
+bond          6   16          341.00     1.1120
+bond          6   40          341.00     1.1120
+bond          7    7          323.00     1.5250
+bond          7    8          323.00     1.5250
+bond          7   10          410.00     1.4130
+bond          7   15          375.00     1.4370
+bond          7   16          323.00     1.5250
+bond          7   30          345.00     1.5090
+bond          7   35          381.30     1.4610
+bond          7   41          381.30     1.4480
+bond          8    8          323.00     1.5250
+bond          8    9          341.00     1.1120
+bond          8   10          410.00     1.4130
+bond          8   12          215.80     1.8050
+bond          8   17          453.20     1.4990
+bond          8   22          345.00     1.5090
+bond          8   26          453.20     1.4930
+bond          8   30          345.00     1.5090
+bond          8   35          381.30     1.4480
+bond          8   14          216.00     1.8225
+bond          9   16          341.00     1.1120
+bond         10   11          548.90     0.9470
+bond         12   12          188.50     2.0190
+bond         12   13          278.40     1.3420
+bond         15   16          375.00     1.4370
+bond         16   16          323.00     1.5247
+bond         16   41          381.30     1.4480
+bond         17   17          471.90     1.3887
+bond         17   18          370.50     1.1000
+bond         17   19          431.60     1.3550
+bond         17   21          680.00     1.2747
+bond         19   20          548.90     0.9470
+bond         22   22          471.90     1.3887
+bond         22   23          370.50     1.1010
+bond         22   24          653.90     1.3550
+bond         24   25          467.60     1.0300
+bond         24   26          653.90     1.3730
+bond         24   28          653.90     1.3520
+bond         26   26          539.60     1.3710
+bond         26   27          370.50     1.0810
+bond         26   29          670.00     1.3740
+bond         27   28          370.50     1.0810
+bond         28   29          670.00     1.3270
+bond         30   31          705.00     1.2553
+bond         30   32          705.00     1.2255
+bond         30   33          431.60     1.3498
+bond         33   34          514.40     0.9737
+bond         35   36          461.90     1.0150
+bond         35   37          515.90     1.0190
+bond         41   42          461.90     1.0150
+bond         43   44          350.90     1.3888
+bond         43   46          470.70     1.3610
+bond         43   49          455.70     1.4430
+bond         43   53          435.20     1.3620
+bond         43   54          437.60     1.3300
+bond         43   63          498.90     1.4350
+bond         43   69          498.90     1.4350
+bond         43   72          575.00     1.0220
+bond         44   44          314.40     1.4223
+bond         44   45          342.20     1.3809
+bond         44   47          415.70     1.3439
+bond         44   49          335.20     1.3900
+bond         44   53          324.70     1.4280
+bond         45   46          588.30     1.2938
+bond         46   50          426.10     1.0820
+bond         47   48          439.00     1.3115
+bond         47   49          489.70     1.3083
+bond         47   53          432.70     1.3600
+bond         48   50          381.30     1.0910
+bond         49   50          402.10     1.0970
+bond         49   51          455.40     1.3516
+bond         49   54          410.30     1.4100
+bond         49   58          377.90     1.3460
+bond         51   52          300.00     1.0170
+bond         51   59          539.40     1.0170
+bond         53   54          420.70     1.4320
+bond         53   55          732.70     1.2320
+bond         53   58          210.70     1.3900
+bond         54   54          654.20     1.3200
+bond         54   56          441.30     1.0710
+bond         54   57          426.60     1.0760
+bond         54   60          292.30     1.4570
+bond         58   59          532.70     1.0480
+bond         60   61          398.50     1.1000
+bond         60   62          484.00     1.4150
+bond         60   63          390.10     1.5130
+bond         60   69          380.10     1.5130
+bond         62   63          484.00     1.4180
+bond         62   69          384.00     1.4180
+bond         62   70          450.10     1.5900
+bond         62   72          557.50     0.9650
+bond         63   63          385.10     1.5130
+bond         63   64          389.50     1.1000
+bond         63   65          392.00     1.1050
+bond         63   66          580.00     1.3750
+bond         63   68          484.00     1.4180
+bond         64   69          389.50     1.1000
+bond         65   69          405.10     1.0917
+bond         66   67          530.50     0.9620
+bond         68   69          384.00     1.4180
+bond         69   69          320.10     1.5130
+bond         70   71          776.90     1.4800
+bond         73   74          556.85     0.9572
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+anglep        2    1    3      50.00     122.00
+anglep        2    1    4      32.00     117.00
+anglep        3    1    4      36.00     121.00
+anglep        3    1    7      50.00     122.00
+anglep        3    1   40      50.00     121.00
+anglep        4    1    4      29.50     123.00
+anglep        4    1    7      32.00     117.00
+anglep        4    1    8      13.70     122.40
+anglep        4    1   39      41.70     120.50
+anglep        4    1   40      32.00     117.00
+anglep        8    1   38      13.70     122.40
+anglep        8    1   39      52.50     120.40
+anglep       38    1   38      29.50     120.00
+anglep       38    1   39      41.70     120.50
+angle         1    2    3      55.00     109.80
+angle         1    2    6      55.00     111.00
+angle         1    2   30      61.00     109.60
+angle         3    2    6      39.00     109.50
+angle         3    2   35      75.20     112.10
+angle         3    2   41      75.20     110.70
+angle         6    2    6      40.00     107.60
+angle         6    2   30      39.00     109.50
+angle         6    2   35      59.00     107.78
+angle         6    2   41      59.00     109.30
+anglep        1    3    2      70.00     113.40
+anglep        1    3    5      77.00     124.20
+anglep        1    3    7      70.00     113.40
+anglep        1    3    8      70.00     113.40
+anglep        1    3   40      41.00     113.40
+anglep        2    3    5      80.00     122.40
+anglep        2    3   15      70.00     113.40
+anglep        5    3    7      80.00     122.40
+anglep        5    3    8      80.00     122.40
+anglep        5    3   15      77.00     124.20
+anglep        5    3   40      80.00     122.40
+anglep        7    3   15      70.00     113.40
+anglep       15    3   40      41.00     113.40
+angle         1    7    3      61.00     109.60
+angle         1    7    6      55.00     111.00
+angle         1    7    7      54.00     111.30
+angle         1    7    8      54.00     111.30
+angle         1    7   30      61.00     109.60
+angle         3    7    6      39.00     109.50
+angle         3    7    7      58.00     110.60
+angle         3    7    8      58.00     110.60
+angle         3    7   15      61.00     109.60
+angle         3    7   16      58.00     110.60
+angle         3    7   35      75.20     112.10
+angle         3    7   41      75.20     110.70
+angle         6    7    7      42.00     110.70
+angle         6    7    8      42.00     112.80
+angle         6    7   10      59.00     110.00     108.90     108.70
+angle         6    7   15      55.00     111.00
+angle         6    7   16      42.00     112.80
+angle         6    7   30      39.00     109.50
+angle         6    7   35      59.00     107.78
+angle         6    7   41      59.00     109.30
+angle         7    7    8      48.20     109.50     110.20     111.00
+angle         7    7   10      59.70     107.50
+angle         7    7   30      58.00     110.60
+angle         7    7   35      75.20     109.00
+angle         7    7   41      56.10     108.50
+angle         8    7    8      48.20     109.50     110.20     111.00
+angle         8    7   10      59.70     107.50
+angle         8    7   30      58.00     110.60
+angle         8    7   35      75.20     109.00
+angle         8    7   41      75.20     110.70
+angle        15    7   16      54.00     104.00
+angle        15    7   30      61.00     109.60
+angle        16    7   30      58.00     110.60
+angle        16    7   41      54.00     104.00
+angle         1    8    8      56.10     109.50
+angle         1    8    9      54.60     111.00
+angle         3    8    7      47.60     110.60
+angle         3    8    8      47.60     110.60
+angle         3    8    9      39.00     109.50
+angle         7    8    7      48.20     109.50     110.20     111.00
+angle         7    8    8      48.20     109.50     110.20     111.00
+angle         7    8    9      42.00     110.70
+angle         7    8   10      59.70     107.50
+angle         7    8   12      53.20     108.00     109.50     110.10
+angle         7    8   17      38.90     110.60
+angle         7    8   22      48.20     109.50     110.20     111.00
+angle         7    8   26      38.80     112.70
+angle         7    8   30      47.60     110.60
+angle         7    8   14      53.20     112.73
+angle         8    8    8      48.20     109.50     110.20     111.00
+angle         8    8    9      42.00     110.70
+angle         8    8   12      53.20     108.00     109.50     110.10
+angle         8    8   30      47.60     110.60
+angle         8    8   35      56.10     109.50
+angle         9    8    9      40.00     107.80
+angle         9    8   10      59.00     110.00     108.90     108.70
+angle         9    8   12      53.20     110.80     110.80     108.00
+angle         9    8   17      39.60     109.50     109.30     110.40
+angle         9    8   22      61.20     109.80     109.30     110.70
+angle         9    8   26      39.60     109.50
+angle         9    8   30      39.00     109.50
+angle         9    8   35      59.00     109.30
+angle         9    8   14      35.00     109.98
+angle         7   10   11      54.00     106.80
+angle         8   10   11      54.00     106.80
+angle         8   12    8      60.40      95.90
+angle         8   12   12      71.90     101.80
+angle         8   12   13      46.80      96.00
+anglep        3   15    7      50.00     122.00
+anglep        3   15   16      50.00     122.00
+anglep        7   15   16      54.70     112.50
+angle         6   16    6      40.00     107.80
+angle         6   16   15      55.00     111.00
+angle         6   16   16      42.00     110.70
+angle         6   16   41      55.00     111.00
+angle         7   16    9      42.00     110.70
+angle         7   16   16      48.20     104.00
+angle         9   16    9      40.00     107.80
+angle         9   16   16      42.00     110.70
+angle        15   16   16      54.00     104.00
+angle        16   16   16      48.20     104.00
+angle        16   16   41      54.00     104.00
+anglep        8   17   17      33.80     122.30
+anglep       17   17   17      54.70     121.70
+anglep       17   17   18      35.30     120.00     120.50       0.00
+anglep       17   17   19      43.20     120.00
+anglep       17   17   21      60.00     123.57
+angle        17   19   20      25.90     109.00
+anglep        8   22   22      61.90     127.00
+anglep       22   22   22      63.30     120.00
+anglep       22   22   23      35.30     128.00
+anglep       22   22   24      47.50     109.00
+anglep       23   22   24      86.30     122.50
+anglep       22   24   22      86.30     109.00
+anglep       22   24   25      35.30     125.50
+anglep       25   24   26      35.30     125.50
+anglep       25   24   28      35.30     125.50
+anglep       26   24   28      86.30     110.80
+anglep        8   26   24      36.00     122.00
+anglep        8   26   26      36.00     131.00
+anglep        8   26   29      36.00     122.00
+anglep       24   26   26      47.50     104.70
+anglep       24   26   29      28.80     111.50
+anglep       24   26   27      38.10     122.50
+anglep       26   26   27      35.30     128.00
+anglep       26   26   29      47.50     110.50
+anglep       27   26   29      38.10     122.50
+anglep       24   28   24      28.80     110.30
+anglep       24   28   27      38.10     122.50
+anglep       24   28   29      28.80     112.20
+anglep       27   28   29      38.10     122.50
+angle        26   29   28      86.30     104.30
+anglep        2   30   31      80.00     122.40
+anglep        2   30   32      80.00     122.40
+anglep        2   30   33     111.50     110.30
+anglep        7   30   31      80.00     122.40
+anglep        7   30   32      80.00     122.40
+anglep        7   30   33     111.50     110.30
+anglep        8   30   31      80.00     122.40
+anglep        8   30   32      80.00     122.40
+angle         8   30   33     111.50     110.30
+anglep       31   30   31      57.60     134.00
+anglep       32   30   33     122.30     121.50
+angle        30   33   34      49.60     108.70
+angle         2   35   37      43.20     107.50
+angle         7   35   37      43.20     107.50
+angle         8   35   36      43.20     110.90
+angle         8   35   37      43.16     108.10     110.90
+angle        36   35   36      43.50     107.00
+angle        37   35   37      34.50     106.40     107.10
+anglep        1   39    1      28.80     120.00
+angle         1   40    6      55.00     111.00
+angle         3   40    6      39.00     109.50
+angle         6   40    6      40.00     107.80
+angle         2   41   42      43.20     108.50
+angle         7   41   16      54.70     112.50
+angle         7   41   42      43.20     108.50
+angle        16   41   42      43.20     110.90
+angle        42   41   42      43.20     105.40
+anglep       44   43   46      89.50     109.95
+anglep       44   43   49      82.10     123.90
+anglep       44   43   63      82.10     122.40
+anglep       44   43   69      82.10     122.40
+anglep       46   43   49      73.30     125.50
+anglep       46   43   63      73.30     127.30
+anglep       46   43   69      73.30     127.30
+anglep       53   43   54      88.10     121.00
+anglep       53   43   63      86.10     117.00
+anglep       53   43   69      86.10     117.00
+anglep       54   43   63      84.00     122.00
+anglep       54   43   69      84.00     122.00
+anglep       63   43   72      45.90     105.10
+anglep       69   43   72      45.90     105.10
+anglep       72   43   72      45.40     102.20
+anglep       43   44   44      84.00     107.00
+anglep       43   44   47      79.20     119.20
+anglep       44   44   45      87.20     112.10
+anglep       44   44   47      78.80     133.70
+anglep       44   44   49      76.90     121.00
+anglep       44   44   53      88.70     120.40
+anglep       45   44   49      87.70     126.90
+anglep       45   44   53      89.40     127.50
+angle        44   45   46     109.80     100.70
+anglep       43   46   45      83.73     110.60
+anglep       43   46   50      39.24     122.40
+anglep       45   46   50      35.30     127.00
+angle        44   47   48      95.91     115.00
+angle        44   47   49      89.47     111.50
+angle        48   47   49     125.64     114.80
+angle        49   47   53      66.62     115.00
+anglep       47   48   47      88.19     132.60
+anglep       47   48   50      39.32     113.65
+anglep       43   49   50      63.30     108.00
+anglep       44   49   47      69.11     118.50
+anglep       44   49   51      56.60     121.80
+anglep       47   49   51      68.40     118.20
+anglep       47   49   54      88.76     125.00
+anglep       47   49   58      55.82     125.80
+anglep       50   49   50      40.81     111.10
+anglep       51   49   54      80.82     117.50
+anglep       51   49   58      89.11     114.10
+anglep       49   51   52      50.23     118.00
+anglep       49   51   59      50.23     118.00
+anglep       52   51   52      27.64     121.00
+anglep       59   51   59      27.64     121.00
+anglep       43   53   47      88.10     116.55
+anglep       43   53   55      85.90     115.00
+anglep       43   53   58      81.10     119.10
+anglep       44   53   55      88.40     128.50
+anglep       44   53   58      88.70     115.50
+anglep       47   53   55      80.70     128.50
+anglep       54   53   55      49.60     127.00
+anglep       54   53   58      68.80     112.00
+anglep       55   53   58      80.70     120.00
+anglep       43   54   54      89.30     117.80
+anglep       43   54   57      35.70     115.70
+anglep       49   54   54      81.80     113.70
+anglep       49   54   56      38.80     123.10
+anglep       53   54   54      69.20     114.00
+anglep       53   54   56      39.50     121.30
+anglep       53   54   60      35.60     121.08
+anglep       54   54   56      31.90     124.70
+anglep       54   54   57      31.90     126.50
+anglep       54   54   60      30.00     126.21
+anglep       49   58   53      80.70     127.00
+anglep       49   58   59      30.60     117.00
+anglep       53   58   53      36.60     126.00
+anglep       53   58   59      47.80     117.00
+angle        54   60   61      68.10     108.85
+angle        61   60   61      34.50     109.00
+angle        61   60   62      51.50     110.00
+angle        61   60   63      38.00     109.00
+angle        61   60   69      38.00     109.50
+angle        62   60   63      75.00     113.00
+angle        62   60   69      75.00     113.00
+angle        60   62   70      80.30     110.80
+angle        60   62   72      55.30     104.00
+angle        63   62   63      88.70     107.50
+angle        63   62   70      80.30     110.80
+angle        63   62   72      55.30     102.15
+angle        69   62   69      88.70     108.00
+angle        69   62   70      80.30     110.80
+angle        69   62   72      55.30     102.15
+angle        43   63   62      35.50     110.00
+angle        43   63   63      40.90     102.00
+angle        43   63   65      50.60     108.00
+angle        43   63   68      35.50     110.00
+angle        60   63   62      65.00     110.00
+angle        60   63   63      50.00     109.35
+angle        60   63   64      38.20     111.00
+angle        60   63   68      65.00     110.00
+angle        62   63   63      88.00     108.50
+angle        62   63   64      54.10     111.80
+angle        62   63   65      55.30     109.30
+angle        63   63   63      60.00     109.35
+angle        63   63   64      38.20     109.00
+angle        63   63   65      36.00     112.60
+angle        63   63   66      88.00     108.50
+angle        63   63   68      88.00     108.50
+angle        64   63   64      35.20     108.00
+angle        64   63   66      54.10     111.00
+angle        64   63   68      54.10     111.80
+angle        65   63   65      32.80     111.10
+angle        65   63   68      55.30     109.30
+angle        63   66   67      55.30     101.15
+angle        63   68   63      88.70     107.50
+angle        69   68   69      88.70     108.00
+angle        43   69   62      35.50     118.00
+angle        43   69   65      52.60     106.66
+angle        43   69   68      35.50     109.00
+angle        43   69   69      40.90     111.00
+angle        60   69   62      65.00     110.00
+angle        60   69   63      65.00     110.00
+angle        60   69   64      38.20     111.00
+angle        60   69   68      65.00     110.00
+angle        60   69   69      50.00     109.35
+angle        62   69   64      54.10     111.80
+angle        62   69   65      55.30     109.30
+angle        62   69   69      88.00     110.00
+angle        64   69   64      25.20     108.00
+angle        64   69   68      54.10     111.80
+angle        64   69   69      38.20     109.00
+angle        65   69   65      35.50     110.60
+angle        65   69   68      55.30     109.30
+angle        65   69   69      36.00     112.60
+angle        68   69   69      88.00     110.00
+angle        69   69   69      60.00     109.35
+angle        62   70   62      65.58      97.00
+angle        62   70   71      75.86     110.00
+angle        71   70   71      89.88     121.20
+angle        74   73   74      48.70     108.50
+
+
+      ###############################
+      ##                           ##
+      ##  Stretch-Bend Parameters  ##
+      ##                           ##
+      ###############################
+
+
+strbnd        2    1    3       7.20       7.20
+strbnd        2    1    4       4.30       4.30
+strbnd        3    1    4       4.30       4.30
+strbnd        3    1    7       7.20       7.20
+strbnd        3    1   40       7.20       7.20
+strbnd        4    1    7       4.30       4.30
+strbnd        4    1    8       4.30       4.30
+strbnd        4    1   39       4.30       4.30
+strbnd       38    1   39       4.30       4.30
+strbnd        4    1   40       4.30       4.30
+strbnd        8    1   38       4.30       4.30
+strbnd        8    1   39       7.20       7.20
+strbnd        1    2    3      18.70      18.70
+strbnd        1    2    6      11.50      11.50
+strbnd        1    2   30      18.70      18.70
+strbnd        3    2    6      11.50      11.50
+strbnd        3    2   35      18.70      18.70
+strbnd        3    2   41      18.70      18.70
+strbnd        6    2   30      11.50      11.50
+strbnd        6    2   35      11.50      11.50
+strbnd        6    2   41      11.50      11.50
+strbnd        1    3    2      18.70      18.70
+strbnd        1    3    5      18.70      18.70
+strbnd        1    3    7      18.70      18.70
+strbnd        1    3    8      18.70      18.70
+strbnd        1    3   40      18.70      18.70
+strbnd        2    3    5      18.70      18.70
+strbnd        2    3   15      18.70      18.70
+strbnd        5    3    7      18.70      18.70
+strbnd        5    3    8      18.70      18.70
+strbnd        5    3   15      18.70      18.70
+strbnd        5    3   40      18.70      18.70
+strbnd        7    3   15      18.70      18.70
+strbnd       15    3   40      18.70      18.70
+strbnd        1    7    3      18.70      18.70
+strbnd        1    7    6      11.50      11.50
+strbnd        1    7    7      18.70      18.70
+strbnd        1    7    8      18.70      18.70
+strbnd        1    7   30      18.70      18.70
+strbnd        3    7    6      11.50      11.50
+strbnd        3    7    7      18.70      18.70
+strbnd        3    7    8      18.70      18.70
+strbnd        3    7   15      18.70      18.70
+strbnd        3    7   16      18.70      18.70
+strbnd        3    7   35      18.70      18.70
+strbnd        3    7   41      18.70      18.70
+strbnd        6    7    7      11.50      11.50
+strbnd        6    7    8      11.50      11.50
+strbnd        6    7   10      11.50      11.50
+strbnd        6    7   15      11.50      11.50
+strbnd        6    7   16      11.50      11.50
+strbnd        6    7   30      11.50      11.50
+strbnd        6    7   35      11.50      11.50
+strbnd        6    7   41      11.50      11.50
+strbnd        7    7    8      18.70      18.70
+strbnd        7    7   10      18.70      18.70
+strbnd        7    7   30      18.70      18.70
+strbnd        7    7   41      18.70      18.70
+strbnd        8    7    8      18.70      18.70
+strbnd        8    7   10      18.70      18.70
+strbnd        8    7   30      18.70      18.70
+strbnd        8    7   41      18.70      18.70
+strbnd       15    7   16      18.70      18.70
+strbnd       15    7   30      18.70      18.70
+strbnd       16    7   30      18.70      18.70
+strbnd       16    7   41      18.70      18.70
+strbnd        1    8    8      18.70      18.70
+strbnd        1    8    9      11.50      11.50
+strbnd        3    8    7      18.70      18.70
+strbnd        3    8    8      18.70      18.70
+strbnd        3    8    9      11.50      11.50
+strbnd        7    8    7      18.70      18.70
+strbnd        7    8    8      18.70      18.70
+strbnd        7    8    9      11.50      11.50
+strbnd        7    8   10      18.70      18.70
+strbnd        7    8   12      18.70      18.70
+strbnd        7    8   17      18.70      18.70
+strbnd        7    8   22      18.70      18.70
+strbnd        7    8   26      18.70      18.70
+strbnd        7    8   30      18.70      18.70
+strbnd        7    8   14      18.70      18.70
+strbnd        8    8    8      18.70      18.70
+strbnd        8    8    9      11.50      11.50
+strbnd        8    8   12      18.70      18.70
+strbnd        8    8   30      18.70      18.70
+strbnd        8    8   35      18.70      18.70
+strbnd        9    8   10      11.50      11.50
+strbnd        9    8   12      11.50      11.50
+strbnd        9    8   17      11.50      11.50
+strbnd        9    8   22      11.50      11.50
+strbnd        9    8   26      11.50      11.50
+strbnd        9    8   30      11.50      11.50
+strbnd        9    8   35      11.50      11.50
+strbnd        7   10   11      12.95      12.95
+strbnd        8   10   11      12.95      12.95
+strbnd        8   12    8      -5.75      -5.75
+strbnd        8   12   12      -5.75      -5.75
+strbnd        8   12   13       1.45       1.45
+strbnd        3   15    7       7.20       7.20
+strbnd        3   15   16       7.20       7.20
+strbnd        7   15   16       7.20       7.20
+strbnd        6   16   15      11.50      11.50
+strbnd        6   16   16      11.50      11.50
+strbnd        6   16   41      11.50      11.50
+strbnd        7   16    9      11.50      11.50
+strbnd        7   16   16      18.70      18.70
+strbnd        9   16   16      11.50      11.50
+strbnd       15   16   16      18.70      18.70
+strbnd       16   16   16      18.70      18.70
+strbnd       16   16   41      18.70      18.70
+strbnd        8   17   17      18.70      18.70
+strbnd       17   17   17      18.70      18.70
+strbnd       17   17   18      11.50      11.50
+strbnd       17   17   19      18.70      18.70
+strbnd       17   17   21      18.70      18.70
+strbnd       17   19   20      12.95      12.95
+strbnd        8   22   22      18.70      18.70
+strbnd       22   22   22      18.70      18.70
+strbnd       22   22   23      11.50      11.50
+strbnd       22   22   24      18.70      18.70
+strbnd       23   22   24      11.50      11.50
+strbnd       22   24   22      14.40      14.40
+strbnd       22   24   25       4.30       4.30
+strbnd       25   24   26       4.30       4.30
+strbnd       25   24   28       4.30       4.30
+strbnd       26   24   28      14.40      14.40
+strbnd        8   26   24      18.70      18.70
+strbnd        8   26   26      18.70      18.70
+strbnd        8   26   29      18.70      18.70
+strbnd       24   26   26      18.70      18.70
+strbnd       24   26   29      18.70      18.70
+strbnd       24   26   27      11.50      11.50
+strbnd       26   26   27      11.50      11.50
+strbnd       26   26   29      18.70      18.70
+strbnd       27   26   29      11.50      11.50
+strbnd       24   28   24      18.70      18.70
+strbnd       24   28   27      11.50      11.50
+strbnd       24   28   29      18.70      18.70
+strbnd       27   28   29      11.50      11.50
+strbnd       26   29   28      14.40      14.40
+strbnd        2   30   31      18.70      18.70
+strbnd        2   30   32      18.70      18.70
+strbnd        2   30   33      18.70      18.70
+strbnd        7   30   31      18.70      18.70
+strbnd        7   30   32      18.70      18.70
+strbnd        7   30   33      18.70      18.70
+strbnd        8   30   31      18.70      18.70
+strbnd        8   30   32      18.70      18.70
+strbnd        8   30   33      18.70      18.70
+strbnd       31   30   31      18.70      18.70
+strbnd       32   30   33      18.70      18.70
+strbnd        2   35   37       4.30       4.30
+strbnd        7   35   37       4.30       4.30
+strbnd        8   35   36       4.30       4.30
+strbnd        8   35   37       4.30       4.30
+strbnd        1   39    1      18.70      18.70
+strbnd        1   40    6      11.50      11.50
+strbnd        3   40    6      11.50      11.50
+strbnd        2   41   42       4.30       4.30
+strbnd        7   41   16       7.20       7.20
+strbnd        7   41   42       4.30       4.30
+strbnd       16   41   42       4.30       4.30
+strbnd       44   43   46      14.40      14.40
+strbnd       44   43   49      14.40      14.40
+strbnd       44   43   63      14.40      14.40
+strbnd       44   43   69      14.40      14.40
+strbnd       46   43   49      14.40      14.40
+strbnd       46   43   63      14.40      14.40
+strbnd       46   43   69      14.40      14.40
+strbnd       53   43   54      14.40      14.40
+strbnd       53   43   63      14.40      14.40
+strbnd       53   43   69      14.40      14.40
+strbnd       54   43   63      14.40      14.40
+strbnd       54   43   69      14.40      14.40
+strbnd       63   43   72       4.30       4.30
+strbnd       69   43   72       4.30       4.30
+strbnd       43   44   44      18.70      18.70
+strbnd       43   44   47      18.70      18.70
+strbnd       44   44   45      18.70      18.70
+strbnd       44   44   47      18.70      18.70
+strbnd       44   44   49      18.70      18.70
+strbnd       44   44   53      18.70      18.70
+strbnd       45   44   49      18.70      18.70
+strbnd       45   44   53      18.70      18.70
+strbnd       44   45   46      14.40      14.40
+strbnd       43   46   45      18.70      18.70
+strbnd       43   46   50      11.50      11.50
+strbnd       45   46   50      11.50      11.50
+strbnd       44   47   48      14.40      14.40
+strbnd       44   47   49      14.40      14.40
+strbnd       48   47   49      14.40      14.40
+strbnd       49   47   53      14.40      14.40
+strbnd       47   48   47      18.70      18.70
+strbnd       47   48   50      11.50      11.50
+strbnd       43   49   50      11.50      11.50
+strbnd       44   49   47      18.70      18.70
+strbnd       44   49   51      18.70      18.70
+strbnd       47   49   51      18.70      18.70
+strbnd       47   49   54      18.70      18.70
+strbnd       47   49   58      18.70      18.70
+strbnd       51   49   54      18.70      18.70
+strbnd       51   49   58      18.70      18.70
+strbnd       49   51   52       4.30       4.30
+strbnd       49   51   59       4.30       4.30
+strbnd       43   53   47      18.70      18.70
+strbnd       43   53   55      18.70      18.70
+strbnd       43   53   58      18.70      18.70
+strbnd       44   53   55      18.70      18.70
+strbnd       44   53   58      18.70      18.70
+strbnd       47   53   55      18.70      18.70
+strbnd       54   53   55      18.70      18.70
+strbnd       54   53   58      18.70      18.70
+strbnd       55   53   58      18.70      18.70
+strbnd       43   54   54      18.70      18.70
+strbnd       43   54   57      11.50      11.50
+strbnd       49   54   54      18.70      18.70
+strbnd       49   54   56      11.50      11.50
+strbnd       53   54   54      18.70      18.70
+strbnd       53   54   56      11.50      11.50
+strbnd       53   54   60      18.70      18.70
+strbnd       54   54   56      11.50      11.50
+strbnd       54   54   57      11.50      11.50
+strbnd       54   54   60      18.70      18.70
+strbnd       49   58   53       7.20       7.20
+strbnd       49   58   59       4.30       4.30
+strbnd       53   58   53       7.20       7.20
+strbnd       53   58   59       4.30       4.30
+strbnd       54   60   61      11.50      11.50
+strbnd       61   60   62      11.50      11.50
+strbnd       61   60   63      11.50      11.50
+strbnd       61   60   69      11.50      11.50
+strbnd       62   60   63      18.70      18.70
+strbnd       62   60   69      18.70      18.70
+strbnd       60   62   70      14.40      14.40
+strbnd       60   62   72      12.95      12.95
+strbnd       63   62   63      14.40      14.40
+strbnd       63   62   70      14.40      14.40
+strbnd       63   62   72      12.95      12.95
+strbnd       69   62   69      14.40      14.40
+strbnd       69   62   70      14.40      14.40
+strbnd       69   62   72      12.95      12.95
+strbnd       43   63   62      18.70      18.70
+strbnd       43   63   63      18.70      18.70
+strbnd       43   63   65      11.50      11.50
+strbnd       43   63   68      18.70      18.70
+strbnd       60   63   62      18.70      18.70
+strbnd       60   63   63      18.70      18.70
+strbnd       60   63   64      11.50      11.50
+strbnd       60   63   68      18.70      18.70
+strbnd       62   63   63      18.70      18.70
+strbnd       62   63   64      11.50      11.50
+strbnd       62   63   65      11.50      11.50
+strbnd       63   63   63      18.70      18.70
+strbnd       63   63   64      11.50      11.50
+strbnd       63   63   65      11.50      11.50
+strbnd       63   63   66      18.70      18.70
+strbnd       63   63   68      18.70      18.70
+strbnd       64   63   66      11.50      11.50
+strbnd       64   63   68      11.50      11.50
+strbnd       65   63   68      11.50      11.50
+strbnd       43   69   62      18.70      18.70
+strbnd       43   69   65      11.50      11.50
+strbnd       43   69   68      18.70      18.70
+strbnd       43   69   69      18.70      18.70
+strbnd       60   69   62      18.70      18.70
+strbnd       60   69   63      18.70      18.70
+strbnd       60   69   64      11.50      11.50
+strbnd       60   69   68      18.70      18.70
+strbnd       60   69   69      18.70      18.70
+strbnd       62   69   64      11.50      11.50
+strbnd       62   69   65      11.50      11.50
+strbnd       62   69   69      18.70      18.70
+strbnd       64   69   68      11.50      11.50
+strbnd       64   69   69      11.50      11.50
+strbnd       65   69   68      11.50      11.50
+strbnd       65   69   69      11.50      11.50
+strbnd       68   69   69      18.70      18.70
+strbnd       69   69   69      18.70      18.70
+strbnd       62   70   62      14.40      14.40
+strbnd       62   70   71      14.40      14.40
+strbnd       71   70   71      14.40      14.40
+
+
+      ###############################
+      ##                           ##
+      ##  Urey-Bradley Parameters  ##
+      ##                           ##
+      ###############################
+
+
+ureybrad     74   73   74      -7.60     1.5537
+
+
+      ####################################
+      ##                                ##
+      ##  Out-of-Plane Bend Parameters  ##
+      ##                                ##
+      ####################################
+
+
+opbend        2    1    0    0            41.70
+opbend        3    1    0    0            70.50
+opbend        4    1    0    0            12.90
+opbend        7    1    0    0            41.70
+opbend        8    1    0    0             0.70
+opbend       38    1    0    0            12.90
+opbend       39    1    0    0             3.60
+opbend       40    1    0    0            41.70
+opbend        1    3    0    0           107.90
+opbend        2    3    0    0            49.60
+opbend        5    3    0    0            54.00
+opbend        7    3    0    0            49.60
+opbend        8    3    0    0            20.90
+opbend       15    3    0    0            49.60
+opbend       40    3    0    0            49.60
+opbend        3   15    0    0            14.40
+opbend        7   15    0    0            14.40
+opbend       16   15    0    0            14.40
+opbend       40   15    0    0            14.40
+opbend        8   17    0    0            14.40
+opbend       17   17    0    0            14.40
+opbend       18   17    0    0            15.10
+opbend       19   17    0    0            14.40
+opbend       21   17    0    0            14.40
+opbend        8   22    0    0            14.40
+opbend       22   22    0    0            14.40
+opbend       23   22    0    0            15.10
+opbend       24   22    0    0            14.40
+opbend       22   24    0    0            34.50
+opbend       25   24    0    0            12.90
+opbend       26   24    0    0            15.10
+opbend       28   24    0    0            15.10
+opbend        8   26    0    0            14.40
+opbend       24   26    0    0            14.40
+opbend       26   26    0    0            14.40
+opbend       27   26    0    0            14.40
+opbend       29   26    0    0            14.40
+opbend       24   28    0    0            14.40
+opbend       27   28    0    0            14.40
+opbend       29   28    0    0            14.40
+opbend        2   30    0    0           121.60
+opbend        7   30    0    0           121.60
+opbend        8   30    0    0           121.60
+opbend       31   30    0    0           118.70
+opbend       32   30    0    0           118.70
+opbend       33   30    0    0           122.30
+opbend        1   39    0    0             1.40
+opbend       44   43    0    0            15.10
+opbend       46   43    0    0            15.10
+opbend       49   43    0    0           133.10
+opbend       53   43    0    0            14.40
+opbend       54   43    0    0            14.40
+opbend       63   43    0    0           133.10
+opbend       69   43    0    0           133.10
+opbend       72   43    0    0             0.00
+opbend       43   44    0    0            14.40
+opbend       44   44    0    0            14.40
+opbend       45   44    0    0            14.40
+opbend       47   44    0    0            14.40
+opbend       49   44    0    0            14.40
+opbend       53   44    0    0            14.40
+opbend       43   46    0    0            14.40
+opbend       45   46    0    0            14.40
+opbend       50   46    0    0            57.60
+opbend       47   48    0    0            14.40
+opbend       50   48    0    0            18.00
+opbend       44   49    0    0            14.40
+opbend       47   49    0    0            14.40
+opbend       51   49    0    0            46.80
+opbend       54   49    0    0            21.60
+opbend       58   49    0    0            14.40
+opbend       49   51    0    0            14.40
+opbend       52   51    0    0            14.40
+opbend       59   51    0    0            14.40
+opbend       43   53    0    0            14.40
+opbend       44   53    0    0           121.60
+opbend       47   53    0    0           118.70
+opbend       54   53    0    0            20.90
+opbend       55   53    0    0            86.30
+opbend       58   53    0    0            86.30
+opbend       43   54    0    0            14.40
+opbend       49   54    0    0            14.40
+opbend       53   54    0    0            14.40
+opbend       54   54    0    0            14.40
+opbend       56   54    0    0            14.40
+opbend       57   54    0    0            14.40
+opbend       60   54    0    0            14.40
+opbend       49   58    0    0            15.10
+opbend       53   58    0    0            15.10
+opbend       59   58    0    0            12.90
+
+
+      ############################
+      ##                        ##
+      ##  Torsional Parameters  ##
+      ##                        ##
+      ############################
+
+
+torsion       3    1    2    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3    1    2    6      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       3    1    2   30     -0.856 0.0 1   0.048 180.0 2  -1.842 0.0 3
+torsion       4    1    2    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    2    6      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    2   30      0.000 0.0 1   8.000 180.0 2   0.000 0.0 3
+torsion       2    1    3    2     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       2    1    3    5      1.000 0.0 1   2.250 180.0 2  -2.250 0.0 3
+torsion       2    1    3    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       2    1    3   40     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       4    1    3    2      0.000 0.0 1   1.000 180.0 2   0.800 0.0 3
+torsion       4    1    3    5      0.000 0.0 1   1.000 180.0 2  -0.550 0.0 3
+torsion       4    1    3    7      0.000 0.0 1   1.000 180.0 2   0.800 0.0 3
+torsion       4    1    3    8      0.000 0.0 1   1.000 180.0 2   0.800 0.0 3
+torsion       4    1    3   40      0.000 0.0 1   1.000 180.0 2   0.800 0.0 3
+torsion       7    1    3    2     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       7    1    3    5      1.000 0.0 1   2.250 180.0 2  -2.250 0.0 3
+torsion       7    1    3    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       7    1    3   40     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion      40    1    3    2     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion      40    1    3    5      1.000 0.0 1   2.250 180.0 2  -2.250 0.0 3
+torsion      40    1    3    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       3    1    7    3      0.794 0.0 1  -0.639 180.0 2   0.720 0.0 3
+torsion       3    1    7    6      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       3    1    7    7      1.999 0.0 1   0.021 180.0 2   0.000 0.0 3
+torsion       3    1    7    8      1.999 0.0 1   0.021 180.0 2   0.000 0.0 3
+torsion       3    1    7   30     -0.856 0.0 1   0.048 180.0 2  -1.842 0.0 3
+torsion       4    1    7    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    7    6      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    7    7      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    7    8      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    7   30      0.000 0.0 1   8.000 180.0 2   0.000 0.0 3
+torsion       4    1    8    8      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    8    9      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      38    1    8    8      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      38    1    8    9      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      39    1    8    8      0.982 0.0 1   0.994 180.0 2   0.170 0.0 3
+torsion      39    1    8    9      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       3    1   40    6      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       4    1   40    6      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1   39    1      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
+torsion       8    1   39    1      0.000 0.0 1   4.500 180.0 2   0.000 0.0 3
+torsion      38    1   39    1      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
+torsion       1    2    3    1      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    2    3    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    2    3   15      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       6    2    3    1      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion       6    2    3    5      0.000 0.0 1   0.000 180.0 2   0.235 0.0 3
+torsion       6    2    3   15      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion      41    2    3    1     -0.397 0.0 1   2.196 180.0 2  -0.371 0.0 3
+torsion      41    2    3    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      41    2    3   15     -0.397 0.0 1   2.196 180.0 2  -0.371 0.0 3
+torsion       1    2   30   31     -0.059 0.0 1   1.900 180.0 2  -0.045 0.0 3
+torsion       1    2   30   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    2   30   33     -0.059 0.0 1   1.900 180.0 2  -0.045 0.0 3
+torsion       6    2   30   31     -0.154 0.0 1   0.044 180.0 2  -0.086 0.0 3
+torsion       6    2   30   32      0.000 0.0 1   0.000 180.0 2   0.235 0.0 3
+torsion       6    2   30   33     -0.154 0.0 1   0.044 180.0 2  -0.086 0.0 3
+torsion       3    2   41   42      1.239 0.0 1  -0.405 180.0 2   0.035 0.0 3
+torsion       6    2   41   42      0.000 0.0 1  -0.081 180.0 2   0.370 0.0 3
+torsion       1    3    7    1     -1.688 0.0 1   4.249 180.0 2   0.000 0.0 3
+torsion       1    3    7    6      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion       1    3    7    7      0.447 0.0 1   1.707 180.0 2  -1.342 0.0 3
+torsion       1    3    7    8      0.447 0.0 1   1.707 180.0 2  -1.342 0.0 3
+torsion       1    3    7   15     -2.118 0.0 1   1.173 180.0 2   0.000 0.0 3
+torsion       1    3    7   16      2.225 0.0 1  -1.252 180.0 2  -1.067 0.0 3
+torsion       1    3    7   35     -0.397 0.0 1   2.196 180.0 2  -0.371 0.0 3
+torsion       1    3    7   41     -0.397 0.0 1   2.196 180.0 2  -0.371 0.0 3
+torsion       5    3    7    1      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7    6      0.000 0.0 1   0.000 180.0 2   0.235 0.0 3
+torsion       5    3    7    7      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7    8      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7   15      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7   16      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7   35      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7   41      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      15    3    7    1     -1.804 0.0 1   3.612 180.0 2  -0.196 0.0 3
+torsion      15    3    7    6      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion      15    3    7    7      0.355 0.0 1   1.478 180.0 2  -0.896 0.0 3
+torsion      15    3    7    8      0.355 0.0 1   1.478 180.0 2  -0.896 0.0 3
+torsion      15    3    7   15     -2.118 0.0 1   1.173 180.0 2   0.000 0.0 3
+torsion      15    3    7   16      2.225 0.0 1  -1.252 180.0 2  -1.067 0.0 3
+torsion      15    3    7   41     -0.397 0.0 1   2.196 180.0 2  -0.371 0.0 3
+torsion       1    3    8    7      0.281 0.0 1   0.664 180.0 2  -0.847 0.0 3
+torsion       1    3    8    8     -0.475 0.0 1   0.775 180.0 2   0.042 0.0 3
+torsion       1    3    8    9      0.000 0.0 1   0.000 180.0 2   0.230 0.0 3
+torsion       5    3    8    7      1.091 0.0 1   0.448 180.0 2   0.596 0.0 3
+torsion       5    3    8    8      0.454 0.0 1   0.080 180.0 2  -0.310 0.0 3
+torsion       5    3    8    9     -0.154 0.0 1   0.044 180.0 2  -0.086 0.0 3
+torsion       2    3   15    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       2    3   15   16     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       5    3   15    7      1.000 0.0 1   2.250 180.0 2  -2.250 0.0 3
+torsion       5    3   15   16      1.000 0.0 1   2.250 180.0 2  -2.250 0.0 3
+torsion       7    3   15    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       7    3   15   16     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion      40    3   15    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion      40    3   15   16     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       1    3   40    6      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion       5    3   40    6      0.000 0.0 1   0.000 180.0 2   0.235 0.0 3
+torsion      15    3   40    6      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion       1    7    7    6      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       1    7    7    8      0.774 0.0 1  -1.686 180.0 2   0.000 0.0 3
+torsion       1    7    7   10     -1.094 0.0 1   0.621 180.0 2   0.018 0.0 3
+torsion       3    7    7    6      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       3    7    7    8      1.343 0.0 1   0.135 180.0 2   0.000 0.0 3
+torsion       3    7    7   10     -0.538 0.0 1   0.703 180.0 2  -0.166 0.0 3
+torsion       6    7    7    6      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       6    7    7    8      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       6    7    7   10      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       6    7    7   30      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       6    7    7   35      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       6    7    7   41      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       8    7    7   30      1.343 0.0 1   0.135 180.0 2   0.000 0.0 3
+torsion       8    7    7   35     -0.282 0.0 1  -0.258 180.0 2   0.000 0.0 3
+torsion       8    7    7   41     -0.282 0.0 1  -0.258 180.0 2   0.000 0.0 3
+torsion      10    7    7   17     -0.538 0.0 1   0.703 180.0 2  -0.166 0.0 3
+torsion      10    7    7   30     -0.538 0.0 1   0.703 180.0 2  -0.166 0.0 3
+torsion      10    7    7   35     -1.094 0.0 1   0.621 180.0 2   0.018 0.0 3
+torsion      10    7    7   41     -1.094 0.0 1   0.621 180.0 2   0.018 0.0 3
+torsion       1    7    8    3     -0.508 0.0 1  -0.213 180.0 2  -0.337 0.0 3
+torsion       1    7    8    7     -0.899 0.0 1   1.078 180.0 2  -0.341 0.0 3
+torsion       1    7    8    8      0.370 0.0 1   0.594 180.0 2  -0.226 0.0 3
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+torsion       1    7    8   12     -0.870 0.0 1   0.910 180.0 2  -0.718 0.0 3
+torsion       1    7    8   17     -2.284 0.0 1   1.340 180.0 2   0.000 0.0 3
+torsion       1    7    8   22     -3.042 0.0 1   1.086 180.0 2   0.000 0.0 3
+torsion       1    7    8   26      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
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+torsion       1    7    8   14      3.405 0.0 1   2.860 180.0 2  -0.401 0.0 3
+torsion       3    7    8    3     -3.063 0.0 1  -0.952 180.0 2   0.398 0.0 3
+torsion       3    7    8    7      1.148 0.0 1  -0.289 180.0 2  -0.557 0.0 3
+torsion       3    7    8    8      2.523 0.0 1   0.931 180.0 2  -0.410 0.0 3
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+torsion       3    7    8   10     -1.664 0.0 1  -0.531 180.0 2   0.000 0.0 3
+torsion       3    7    8   12     -2.400 0.0 1   0.550 180.0 2   0.000 0.0 3
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+torsion       8    7   10   11     -1.372 0.0 1   0.232 180.0 2   0.400 0.0 3
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+torsion      16    7   15    3      3.089 0.0 1   5.376 180.0 2  -1.829 0.0 3
+torsion      16    7   15   16      2.216 0.0 1   0.215 180.0 2   0.810 0.0 3
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+torsion       3    7   16   16     -0.928 0.0 1   1.027 180.0 2   0.000 0.0 3
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+torsion      15    7   16    9      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
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+torsion      30    7   16   16     -0.928 0.0 1   1.027 180.0 2   0.000 0.0 3
+torsion      41    7   16    9      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
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+torsion       1    7   30   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
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+torsion       6    7   30   32      0.000 0.0 1   0.000 180.0 2   0.235 0.0 3
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+torsion       8    7   30   33      0.000 0.0 1  -0.489 180.0 2   0.000 0.0 3
+torsion      15    7   30   31     -0.059 0.0 1   1.900 180.0 2  -0.045 0.0 3
+torsion      15    7   30   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      15    7   30   33     -0.059 0.0 1   1.900 180.0 2  -0.045 0.0 3
+torsion      16    7   30   31      0.000 0.0 1  -0.489 180.0 2   0.000 0.0 3
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+torsion      16    7   30   33      0.000 0.0 1  -0.489 180.0 2   0.000 0.0 3
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+torsion       6    7   35   37      0.072 0.0 1  -0.012 180.0 2   0.563 0.0 3
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+torsion       8    7   35   37     -0.107 0.0 1   0.512 180.0 2   0.365 0.0 3
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+torsion       3    7   41   42      1.239 0.0 1  -0.405 180.0 2   0.035 0.0 3
+torsion       6    7   41   16      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
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+torsion       7    7   41   42      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       8    7   41   42      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      16    7   41   16      2.216 0.0 1   0.215 180.0 2   0.810 0.0 3
+torsion      16    7   41   42     -0.939 0.0 1  -0.159 180.0 2   0.246 0.0 3
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+torsion       1    8    8    9      0.000 0.0 1   0.000 180.0 2   0.374 0.0 3
+torsion       3    8    8    7     -0.257 0.0 1  -0.220 180.0 2   0.000 0.0 3
+torsion       3    8    8    9      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       7    8    8    8      0.152 0.0 1  -0.231 180.0 2   0.378 0.0 3
+torsion       7    8    8    9      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       7    8    8   12      0.250 0.0 1   0.160 180.0 2  -1.805 0.0 3
+torsion       7    8    8   30     -4.257 0.0 1  -0.220 180.0 2   0.000 0.0 3
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+torsion       8    8    8    9      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       8    8    8   35      0.000 0.0 1   0.064 180.0 2   0.605 0.0 3
+torsion       9    8    8    9      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       9    8    8   12      0.000 0.0 1   0.000 180.0 2   0.475 0.0 3
+torsion       9    8    8   30      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       9    8    8   35      0.000 0.0 1   0.000 180.0 2   0.374 0.0 3
+torsion       7    8   10   11      1.270 0.0 1  -1.023 180.0 2  -0.727 0.0 3
+torsion       9    8   10   11      0.000 0.0 1   0.000 180.0 2   0.274 0.0 3
+torsion       7    8   12   12      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    8   12   13     -1.096 0.0 1   0.079 180.0 2   0.384 0.0 3
+torsion       8    8   12    8     -1.061 0.0 1   0.132 180.0 2   0.330 0.0 3
+torsion       9    8   12    8      0.000 0.0 1   0.000 180.0 2   0.660 0.0 3
+torsion       9    8   12   12      0.300 0.0 1   0.000 180.0 2   0.600 0.0 3
+torsion       9    8   12   13      0.000 0.0 1   0.000 180.0 2   0.238 0.0 3
+torsion       7    8   17   17     -0.495 0.0 1   0.720 180.0 2  -0.484 0.0 3
+torsion       9    8   17   17      0.000 0.0 1   0.000 180.0 2  -0.090 0.0 3
+torsion       7    8   22   22      0.093 0.0 1   0.153 180.0 2   0.538 0.0 3
+torsion       9    8   22   22      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       7    8   26   24     -1.821 0.0 1  -2.437 180.0 2   2.059 0.0 3
+torsion       7    8   26   26      1.094 0.0 1  -0.160 180.0 2   0.503 0.0 3
+torsion       7    8   26   29     -0.224 0.0 1  -0.084 180.0 2   0.518 0.0 3
+torsion       9    8   26   24      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       9    8   26   26      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       9    8   26   29      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       7    8   30   31      0.000 0.0 1   1.039 180.0 2   0.000 0.0 3
+torsion       7    8   30   32     -0.092 0.0 1   1.124 180.0 2   0.435 0.0 3
+torsion       7    8   30   33      0.677 0.0 1   1.020 180.0 2   0.163 0.0 3
+torsion       8    8   30   31      0.000 0.0 1   0.100 180.0 2   0.000 0.0 3
+torsion       8    8   30   32     -0.092 0.0 1   1.124 180.0 2   0.435 0.0 3
+torsion       8    8   30   33      0.677 0.0 1   1.020 180.0 2   0.163 0.0 3
+torsion       9    8   30   31      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       9    8   30   32     -0.154 0.0 1   0.044 180.0 2  -0.086 0.0 3
+torsion       9    8   30   33      0.250 0.0 1   0.850 180.0 2   0.000 0.0 3
+torsion       8    8   35   36      0.000 0.0 1   0.000 180.0 2  -0.110 0.0 3
+torsion       8    8   35   37     -0.107 0.0 1   0.512 180.0 2   0.365 0.0 3
+torsion       9    8   35   36      0.000 0.0 1  -0.081 180.0 2   0.370 0.0 3
+torsion       9    8   35   37      0.000 0.0 1   0.661 180.0 2   0.288 0.0 3
+torsion       8   12   12    8     -0.940 0.0 1  -6.900 180.0 2   0.300 0.0 3
+torsion       3   15   16    6      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       3   15   16   16      2.216 0.0 1   0.215 180.0 2   0.810 0.0 3
+torsion       7   15   16    6      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       7   15   16   16      2.216 0.0 1   0.215 180.0 2   0.810 0.0 3
+torsion       6   16   16    9      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       6   16   16   16      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       7   16   16    9      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       7   16   16   16      0.152 0.0 1  -0.231 180.0 2   0.378 0.0 3
+torsion       9   16   16    9      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       9   16   16   15      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       9   16   16   16      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       9   16   16   41      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion      15   16   16   16     -0.201 0.0 1   0.687 180.0 2   0.000 0.0 3
+torsion      16   16   16   41     -0.201 0.0 1   0.687 180.0 2   0.000 0.0 3
+torsion       6   16   41    7      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       6   16   41   42      0.000 0.0 1  -0.014 180.0 2   0.295 0.0 3
+torsion      16   16   41    7      2.216 0.0 1   0.215 180.0 2   0.810 0.0 3
+torsion      16   16   41   42     -0.939 0.0 1  -0.159 180.0 2   0.246 0.0 3
+torsion       8   17   17   17     -0.610 0.0 1   4.212 180.0 2   0.000 0.0 3
+torsion       8   17   17   18      0.000 0.0 1   4.104 180.0 2   0.000 0.0 3
+torsion      17   17   17   17     -0.670 0.0 1   4.004 180.0 2   0.000 0.0 3
+torsion      17   17   17   18      0.550 0.0 1   4.534 180.0 2  -0.550 0.0 3
+torsion      17   17   17   19      0.000 0.0 1   4.470 180.0 2   0.000 0.0 3
+torsion      17   17   17   21      0.000 0.0 1   4.470 180.0 2   0.000 0.0 3
+torsion      18   17   17   18      0.000 0.0 1   4.072 180.0 2   0.000 0.0 3
+torsion      18   17   17   19      0.000 0.0 1   4.470 180.0 2   0.000 0.0 3
+torsion      18   17   17   21      0.000 0.0 1   4.470 180.0 2   0.000 0.0 3
+torsion      17   17   19   20      0.000 0.0 1   2.081 180.0 2   0.000 0.0 3
+torsion       8   22   22   22     -0.062 0.0 1   0.197 180.0 2   0.025 0.0 3
+torsion       8   22   22   23      0.000 0.0 1   3.104 180.0 2   0.000 0.0 3
+torsion       8   22   22   24      0.000 0.0 1   4.470 180.0 2   0.000 0.0 3
+torsion      22   22   22   22     -0.670 0.0 1   4.304 180.0 2   0.000 0.0 3
+torsion      22   22   22   23      0.250 0.0 1   4.534 180.0 2  -0.550 0.0 3
+torsion      22   22   22   24      0.000 0.0 1   4.470 180.0 2   0.000 0.0 3
+torsion      23   22   22   23      0.000 0.0 1   3.072 180.0 2   0.000 0.0 3
+torsion      23   22   22   24     -3.150 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion      22   22   24   22      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      22   22   24   25     -3.150 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      23   22   24   22     -6.650 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      23   22   24   25     -0.530 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion      25   24   26    8      0.000 0.0 1   4.104 180.0 2   0.000 0.0 3
+torsion      25   24   26   26     -3.150 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion      25   24   26   27     -0.530 0.0 1   3.000 180.0 2   0.000 0.0 3
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+torsion      69   62   70   71      0.000 0.0 1   0.000 180.0 2   0.990 0.0 3
+torsion      43   63   63   63      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      43   63   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      43   63   63   66      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      60   63   63   62      0.000 0.0 1   0.500 180.0 2   0.486 0.0 3
+torsion      60   63   63   63      0.000 0.0 1   0.000 180.0 2  -0.286 0.0 3
+torsion      60   63   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      62   63   63   62      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      62   63   63   63      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      62   63   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      62   63   63   66      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      62   63   63   68      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      63   63   63   63      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      63   63   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      63   63   63   65      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      63   63   63   66      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      63   63   63   68      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      64   63   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      64   63   63   65      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      64   63   63   66      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      64   63   63   68      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      65   63   63   66      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      66   63   63   68      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      63   63   66   67     -3.500 0.0 1   1.000 180.0 2   0.186 0.0 3
+torsion      64   63   66   67      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      43   63   68   63      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      60   63   68   63      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      63   63   68   63      0.000 0.0 1   0.000 180.0 2   0.886 0.0 3
+torsion      64   63   68   63      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      65   63   68   63      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      69   68   69   43      0.000 0.0 1   0.000 180.0 2   0.086 0.0 3
+torsion      69   68   69   60      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      69   68   69   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      69   68   69   65      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      69   68   69   69      3.000 0.0 1  -3.000 180.0 2  -0.886 0.0 3
+torsion      43   69   69   64      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      43   69   69   69      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      60   69   69   62      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      60   69   69   64      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      60   69   69   69      0.000 0.0 1   0.000 180.0 2   0.886 0.0 3
+torsion      62   69   69   62      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      62   69   69   64      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      62   69   69   68      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      62   69   69   69      0.000 0.0 1   0.000 180.0 2   0.886 0.0 3
+torsion      64   69   69   64      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      64   69   69   65      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      64   69   69   68      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      64   69   69   69      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      65   69   69   69      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      68   69   69   69      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      69   69   69   69      0.000 0.0 1   0.000 180.0 2   0.886 0.0 3
+
+
+      #############################
+      ##                         ##
+      ##  Pi-Torsion Parameters  ##
+      ##                         ##
+      #############################
+
+
+pitors        1    3            6.85
+pitors        3   15            6.85
+pitors       17   17            6.85
+pitors       22   22            6.85
+pitors       22   24            6.85
+pitors       24   26            6.85
+pitors       24   28            6.85
+pitors       26   26            6.85
+pitors       43   44            5.85
+pitors       43   46            5.85
+pitors       43   53            5.85
+pitors       43   54            5.85
+pitors       44   44            5.85
+pitors       44   45            5.85
+pitors       44   47            5.85
+pitors       44   49            5.85
+pitors       44   53            5.85
+pitors       45   46            5.85
+pitors       47   48            5.85
+pitors       47   49            5.85
+pitors       47   53            5.85
+pitors       49   54            5.85
+pitors       49   58            9.85
+pitors       53   54            5.85
+pitors       53   58            5.85
+pitors       54   54            7.85
+
+
+      ##################################
+      ##                              ##
+      ##  Torsion-Torsion Parameters  ##
+      ##                              ##
+      ##################################
+
+
+tortors       3    1    2    3    1        25   25
+  -180.0   -180.0     0.00000
+  -165.0   -180.0    -0.15918
+  -150.0   -180.0    -0.46924
+  -135.0   -180.0    -0.94887
+  -120.0   -180.0    -1.41919
+  -105.0   -180.0    -1.89608
+   -90.0   -180.0    -2.35024
+   -75.0   -180.0    -2.81648
+   -60.0   -180.0    -3.17758
+   -45.0   -180.0    -2.91092
+   -30.0   -180.0    -1.84916
+   -15.0   -180.0    -0.61868
+     0.0   -180.0     1.44957
+    15.0   -180.0    -0.61868
+    30.0   -180.0    -1.84916
+    45.0   -180.0    -2.91092
+    60.0   -180.0    -3.17758
+    75.0   -180.0    -2.81793
+    90.0   -180.0    -2.34954
+   105.0   -180.0    -1.91578
+   120.0   -180.0    -1.41919
+   135.0   -180.0    -0.94887
+   150.0   -180.0    -0.46924
+   165.0   -180.0    -0.15918
+   180.0   -180.0     0.00000
+  -180.0   -165.0    -0.03043
+  -165.0   -165.0    -0.40282
+  -150.0   -165.0    -0.84288
+  -135.0   -165.0    -1.22723
+  -120.0   -165.0    -1.58634
+  -105.0   -165.0    -1.98317
+   -90.0   -165.0    -2.46682
+   -75.0   -165.0    -2.96238
+   -60.0   -165.0    -3.27921
+   -45.0   -165.0    -2.85897
+   -30.0   -165.0    -1.66034
+   -15.0   -165.0     0.28654
+     0.0   -165.0     0.47583
+    15.0   -165.0    -0.59328
+    30.0   -165.0    -1.85441
+    45.0   -165.0    -2.72832
+    60.0   -165.0    -2.82977
+    75.0   -165.0    -2.43750
+    90.0   -165.0    -1.97978
+   105.0   -165.0    -1.47132
+   120.0   -165.0    -0.94989
+   135.0   -165.0    -0.44166
+   150.0   -165.0    -0.04055
+   165.0   -165.0     0.10146
+   180.0   -165.0    -0.03043
+  -180.0   -150.0    -0.05487
+  -165.0   -150.0    -0.49639
+  -150.0   -150.0    -0.83418
+  -135.0   -150.0    -1.02443
+  -120.0   -150.0    -1.24614
+  -105.0   -150.0    -1.65671
+   -90.0   -150.0    -2.17397
+   -75.0   -150.0    -2.73078
+   -60.0   -150.0    -2.95919
+   -45.0   -150.0    -2.36553
+   -30.0   -150.0    -0.65594
+   -15.0   -150.0     1.60921
+     0.0   -150.0     0.68197
+    15.0   -150.0    -0.47503
+    30.0   -150.0    -1.60792
+    45.0   -150.0    -2.28172
+    60.0   -150.0    -2.27657
+    75.0   -150.0    -1.84368
+    90.0   -150.0    -1.32072
+   105.0   -150.0    -0.79693
+   120.0   -150.0    -0.27502
+   135.0   -150.0     0.15792
+   150.0   -150.0     0.37394
+   165.0   -150.0     0.30007
+   180.0   -150.0    -0.05487
+  -180.0   -135.0     0.22137
+  -165.0   -135.0    -0.11507
+  -150.0   -135.0    -0.25069
+  -135.0   -135.0    -0.25120
+  -120.0   -135.0    -0.45372
+  -105.0   -135.0    -0.91494
+   -90.0   -135.0    -1.48283
+   -75.0   -135.0    -1.97985
+   -60.0   -135.0    -1.99291
+   -45.0   -135.0    -0.87317
+   -30.0   -135.0     2.15102
+   -15.0   -135.0     2.08125
+     0.0   -135.0     1.01469
+    15.0   -135.0    -0.13409
+    30.0   -135.0    -1.08446
+    45.0   -135.0    -1.57764
+    60.0   -135.0    -1.54005
+    75.0   -135.0    -1.11846
+    90.0   -135.0    -0.54882
+   105.0   -135.0    -0.14353
+   120.0   -135.0     0.35059
+   135.0   -135.0     0.78961
+   150.0   -135.0     0.82176
+   165.0   -135.0     0.59900
+   180.0   -135.0     0.22137
+  -180.0   -120.0     0.76282
+  -165.0   -120.0     0.65049
+  -150.0   -120.0     0.73226
+  -135.0   -120.0     0.80302
+  -120.0   -120.0     0.46767
+  -105.0   -120.0    -0.17578
+   -90.0   -120.0    -0.55868
+   -75.0   -120.0    -0.87022
+   -60.0   -120.0    -0.44624
+   -45.0   -120.0     1.42775
+   -30.0   -120.0     3.49117
+   -15.0   -120.0     2.47433
+     0.0   -120.0     1.40660
+    15.0   -120.0     0.51132
+    30.0   -120.0    -0.07964
+    45.0   -120.0    -0.49787
+    60.0   -120.0    -0.64487
+    75.0   -120.0    -0.35755
+    90.0   -120.0     0.18803
+   105.0   -120.0     0.54550
+   120.0   -120.0     0.97289
+   135.0   -120.0     1.16949
+   150.0   -120.0     1.15910
+   165.0   -120.0     1.05012
+   180.0   -120.0     0.76282
+  -180.0   -105.0     1.42827
+  -165.0   -105.0     1.50406
+  -150.0   -105.0     1.72284
+  -135.0   -105.0     1.64917
+  -120.0   -105.0     1.03764
+  -105.0   -105.0     0.56475
+   -90.0   -105.0     0.20084
+   -75.0   -105.0     0.20821
+   -60.0   -105.0     1.22814
+   -45.0   -105.0     2.98189
+   -30.0   -105.0     3.57647
+   -15.0   -105.0     2.65211
+     0.0   -105.0     1.95317
+    15.0   -105.0     1.65224
+    30.0   -105.0     1.43567
+    45.0   -105.0     0.92486
+    60.0   -105.0     0.55065
+    75.0   -105.0     0.46027
+    90.0   -105.0     0.60470
+   105.0   -105.0     1.02077
+   120.0   -105.0     1.33189
+   135.0   -105.0     1.51499
+   150.0   -105.0     1.50886
+   165.0   -105.0     1.53133
+   180.0   -105.0     1.42827
+  -180.0    -90.0     1.90401
+  -165.0    -90.0     2.03939
+  -150.0    -90.0     2.29924
+  -135.0    -90.0     1.79055
+  -120.0    -90.0     1.35280
+  -105.0    -90.0     1.02391
+   -90.0    -90.0     0.90562
+   -75.0    -90.0     1.23397
+   -60.0    -90.0     2.45075
+   -45.0    -90.0     3.45522
+   -30.0    -90.0     3.09983
+   -15.0    -90.0     2.62493
+     0.0    -90.0     2.65047
+    15.0    -90.0     3.09474
+    30.0    -90.0     2.79428
+    45.0    -90.0     2.15793
+    60.0    -90.0     1.57482
+    75.0    -90.0     1.33310
+    90.0    -90.0     1.13012
+   105.0    -90.0     1.17449
+   120.0    -90.0     1.41199
+   135.0    -90.0     1.62671
+   150.0    -90.0     1.81755
+   165.0    -90.0     1.82118
+   180.0    -90.0     1.90401
+  -180.0    -75.0     1.80621
+  -165.0    -75.0     2.08080
+  -150.0    -75.0     2.03556
+  -135.0    -75.0     1.68691
+  -120.0    -75.0     1.29208
+  -105.0    -75.0     1.22509
+   -90.0    -75.0     1.43311
+   -75.0    -75.0     2.16375
+   -60.0    -75.0     2.17320
+   -45.0    -75.0     2.21268
+   -30.0    -75.0     2.13049
+   -15.0    -75.0     2.40205
+     0.0    -75.0     3.24329
+    15.0    -75.0     4.06613
+    30.0    -75.0     3.57523
+    45.0    -75.0     2.86443
+    60.0    -75.0     2.31976
+    75.0    -75.0     1.66472
+    90.0    -75.0     1.27852
+   105.0    -75.0     1.09103
+   120.0    -75.0     1.36656
+   135.0    -75.0     1.53314
+   150.0    -75.0     1.59747
+   165.0    -75.0     1.64225
+   180.0    -75.0     1.80621
+  -180.0    -60.0     0.94133
+  -165.0    -60.0     1.07716
+  -150.0    -60.0     1.06365
+  -135.0    -60.0     0.96211
+  -120.0    -60.0     0.94411
+  -105.0    -60.0     1.25994
+   -90.0    -60.0     0.79628
+   -75.0    -60.0     0.57562
+   -60.0    -60.0     0.56577
+   -45.0    -60.0     0.74572
+   -30.0    -60.0     1.24745
+   -15.0    -60.0     2.21612
+     0.0    -60.0     3.54214
+    15.0    -60.0     3.78367
+    30.0    -60.0     3.40120
+    45.0    -60.0     2.89718
+    60.0    -60.0     1.94715
+    75.0    -60.0     1.36042
+    90.0    -60.0     0.79250
+   105.0    -60.0     0.57769
+   120.0    -60.0     0.77935
+   135.0    -60.0     0.79351
+   150.0    -60.0     0.75367
+   165.0    -60.0     0.78581
+   180.0    -60.0     0.94133
+  -180.0    -45.0    -0.67275
+  -165.0    -45.0    -0.59212
+  -150.0    -45.0    -0.42200
+  -135.0    -45.0    -0.01106
+  -120.0    -45.0    -0.51470
+  -105.0    -45.0    -0.80922
+   -90.0    -45.0    -0.99538
+   -75.0    -45.0    -1.06430
+   -60.0    -45.0    -0.87844
+   -45.0    -45.0    -0.24576
+   -30.0    -45.0     0.77634
+   -15.0    -45.0     2.05251
+     0.0    -45.0     2.78505
+    15.0    -45.0     3.13379
+    30.0    -45.0     2.85045
+    45.0    -45.0     2.19151
+    60.0    -45.0     1.16243
+    75.0    -45.0     0.20720
+    90.0    -45.0    -0.42237
+   105.0    -45.0    -0.46460
+   120.0    -45.0    -0.38665
+   135.0    -45.0    -0.55232
+   150.0    -45.0    -0.67078
+   165.0    -45.0    -0.67830
+   180.0    -45.0    -0.67275
+  -180.0    -30.0    -2.46944
+  -165.0    -30.0    -2.32595
+  -150.0    -30.0    -1.71439
+  -135.0    -30.0    -2.48703
+  -120.0    -30.0    -2.56054
+  -105.0    -30.0    -2.46215
+   -90.0    -30.0    -2.37111
+   -75.0    -30.0    -2.19037
+   -60.0    -30.0    -1.62432
+   -45.0    -30.0    -0.72370
+   -30.0    -30.0     0.35895
+   -15.0    -30.0     1.35947
+     0.0    -30.0     2.12358
+    15.0    -30.0     2.36496
+    30.0    -30.0     1.96636
+    45.0    -30.0     1.05275
+    60.0    -30.0    -0.26183
+    75.0    -30.0    -1.16368
+    90.0    -30.0    -1.65442
+   105.0    -30.0    -1.64196
+   120.0    -30.0    -1.86484
+   135.0    -30.0    -2.09366
+   150.0    -30.0    -2.28268
+   165.0    -30.0    -2.41932
+   180.0    -30.0    -2.46944
+  -180.0    -15.0    -3.82546
+  -165.0    -15.0    -3.22967
+  -150.0    -15.0    -3.93518
+  -135.0    -15.0    -3.85949
+  -120.0    -15.0    -3.58321
+  -105.0    -15.0    -3.28549
+   -90.0    -15.0    -3.01617
+   -75.0    -15.0    -2.60005
+   -60.0    -15.0    -1.92147
+   -45.0    -15.0    -1.14234
+   -30.0    -15.0    -0.00873
+   -15.0    -15.0     1.14445
+     0.0    -15.0     1.77335
+    15.0    -15.0     1.79047
+    30.0    -15.0     1.09507
+    45.0    -15.0    -0.16297
+    60.0    -15.0    -1.43516
+    75.0    -15.0    -2.26699
+    90.0    -15.0    -2.45933
+   105.0    -15.0    -2.70542
+   120.0    -15.0    -3.03929
+   135.0    -15.0    -3.35545
+   150.0    -15.0    -3.62364
+   165.0    -15.0    -3.79758
+   180.0    -15.0    -3.82546
+  -180.0      0.0    -3.82990
+  -165.0      0.0    -4.37645
+  -150.0      0.0    -4.29456
+  -135.0      0.0    -4.01846
+  -120.0      0.0    -3.66843
+  -105.0      0.0    -3.31240
+   -90.0      0.0    -2.96646
+   -75.0      0.0    -2.58028
+   -60.0      0.0    -2.08554
+   -45.0      0.0    -0.99050
+   -30.0      0.0     0.42261
+   -15.0      0.0     1.35374
+     0.0      0.0     1.69885
+    15.0      0.0     1.35374
+    30.0      0.0     0.42261
+    45.0      0.0    -1.00310
+    60.0      0.0    -2.08554
+    75.0      0.0    -2.58028
+    90.0      0.0    -2.96646
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+   -35.0     10.0    -0.19346
+   -30.0     10.0     0.99679
+   -25.0     10.0     1.91758
+   -20.0     10.0     2.50752
+   -15.0     10.0     2.69707
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+    10.0     10.0    -1.76686
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+   -50.0     15.0    -3.29749
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+   -40.0     15.0    -0.38197
+   -35.0     15.0     0.86239
+   -30.0     15.0     1.88611
+   -25.0     15.0     2.45837
+   -20.0     15.0     2.44965
+   -15.0     15.0     0.90441
+   -10.0     15.0    -0.68892
+    -5.0     15.0     1.87753
+     0.0     15.0     0.08938
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+    10.0     15.0    -2.96799
+    15.0     15.0    -4.06390
+    20.0     15.0    -5.33599
+    25.0     15.0    -6.74111
+    30.0     15.0    -8.37771
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+   -50.0     20.0    -2.09312
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+   -20.0     20.0     0.76985
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+   -10.0     20.0    -1.34093
+    -5.0     20.0    -0.74959
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+   -55.0     25.0    -2.50998
+   -50.0     25.0    -1.24688
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+   -35.0     25.0     1.43676
+   -30.0     25.0     1.53155
+   -25.0     25.0     0.58122
+   -20.0     25.0    -0.44659
+   -15.0     25.0    -1.88011
+   -10.0     25.0    -3.70037
+    -5.0     25.0    -3.59523
+     0.0     25.0    -4.14025
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+    10.0     25.0    -5.70684
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+   -55.0     30.0    -1.80627
+   -50.0     30.0    -0.69843
+   -45.0     30.0     0.11574
+   -40.0     30.0     0.69765
+   -35.0     30.0     0.93325
+   -30.0     30.0     0.30374
+   -25.0     30.0    -0.70409
+   -20.0     30.0    -1.76828
+   -15.0     30.0    -2.75691
+   -10.0     30.0    -5.25511
+    -5.0     30.0    -5.13795
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+   -50.0     35.0    -0.95610
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+   -40.0     35.0     0.17605
+   -35.0     35.0    -0.11685
+   -30.0     35.0    -1.02718
+   -25.0     35.0    -2.11567
+   -20.0     35.0    -3.07610
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+    -5.0     35.0    -7.26126
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+   -60.0     40.0    -2.96696
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+   -40.0     40.0    -0.75079
+   -35.0     40.0    -1.45827
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+   -25.0     40.0    -3.48033
+   -20.0     40.0    -6.10713
+   -15.0     40.0    -6.57222
+   -10.0     40.0    -7.37632
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+     0.0     40.0    -7.20459
+     5.0     40.0     0.00000
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+   -40.0     45.0    -2.05470
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+   -20.0     45.0    -5.25621
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+   -10.0     45.0    -6.96252
+    -5.0     45.0    -7.80226
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+   -55.0     50.0    -2.70030
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+   -40.0     50.0    -3.29104
+   -35.0     50.0    -4.48573
+   -30.0     50.0    -4.80276
+   -25.0     50.0    -5.80677
+   -20.0     50.0    -6.02399
+   -15.0     50.0    -6.85079
+   -10.0     50.0    -7.70991
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+    65.0     50.0     0.00000
+    70.0     50.0     0.00000
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+   -65.0     55.0     0.00000
+   -60.0     55.0    -3.47703
+   -55.0     55.0    -3.11870
+   -50.0     55.0    -3.26172
+   -45.0     55.0    -3.69949
+   -40.0     55.0    -4.95466
+   -35.0     55.0    -5.27716
+   -30.0     55.0    -5.52653
+   -25.0     55.0    -5.90597
+   -20.0     55.0    -6.58543
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+   -60.0     60.0     0.00000
+   -55.0     60.0    -3.69092
+   -50.0     60.0    -4.17700
+   -45.0     60.0    -5.34644
+   -40.0     60.0    -5.54562
+   -35.0     60.0    -5.72098
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+   -70.0     65.0     0.00000
+   -65.0     65.0     0.00000
+   -60.0     65.0     0.00000
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+   -35.0     65.0     0.00000
+   -30.0     65.0     0.00000
+   -25.0     65.0     0.00000
+   -20.0     65.0     0.00000
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+   -10.0     65.0     0.00000
+    -5.0     65.0     0.00000
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+     5.0     65.0     0.00000
+    10.0     65.0     0.00000
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+    70.0     65.0     0.00000
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+   -60.0     70.0     0.00000
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+   -35.0     70.0     0.00000
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+   -25.0     70.0     0.00000
+   -20.0     70.0     0.00000
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+    -5.0     70.0     0.00000
+     0.0     70.0     0.00000
+     5.0     70.0     0.00000
+    10.0     70.0     0.00000
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+    60.0     70.0     0.00000
+    65.0     70.0     0.00000
+    70.0     70.0     0.00000
+
+
+      ###################################
+      ##                               ##
+      ##  Atomic Multipole Parameters  ##
+      ##                               ##
+      ###################################
+
+
+multipole     1    2    4              -0.22620
+                                        0.08214    0.00000    0.34883
+                                        0.11775
+                                        0.00000   -1.02185
+                                       -0.17555    0.00000    0.90410
+multipole     2    1    3              -0.15245
+                                        0.19517    0.00000    0.19687
+                                       -0.20677
+                                        0.00000   -0.48084
+                                       -0.01672    0.00000    0.68761
+multipole     2    1  238              -0.26188
+                                        0.19517    0.00000    0.19687
+                                       -0.20677
+                                        0.00000   -0.48084
+                                       -0.01672    0.00000    0.68761
+multipole     2    1  240              -0.06378
+                                        0.23312    0.13956    0.09887
+                                       -0.31660
+                                       -0.24134   -0.22704
+                                        0.00987   -0.17429    0.54364
+multipole     2  234    3              -0.00060
+                                        0.19517    0.00000    0.19687
+                                       -0.20677
+                                        0.00000   -0.48084
+                                       -0.01672    0.00000    0.68761
+multipole     2  236    3              -0.15431
+                                        0.17831    0.12028    0.04835
+                                       -0.18716
+                                       -0.14669   -0.30278
+                                       -0.23445   -0.03639    0.48994
+multipole     3    5    2               0.84374
+                                       -0.10331    0.00000    0.21864
+                                        0.12993
+                                        0.00000   -0.31823
+                                        0.00297    0.00000    0.18830
+multipole     4    1    2               0.12752
+                                        0.00647    0.00000   -0.12783
+                                        0.03203
+                                        0.00000   -0.02425
+                                       -0.00668    0.00000   -0.00778
+multipole     5    3    2              -0.73597
+                                       -0.00206    0.00000   -0.19382
+                                       -0.52873
+                                        0.00000    0.31757
+                                        0.01718    0.00000    0.21116
+multipole     6    2    6               0.07168
+                                       -0.00670    0.00000   -0.03554
+                                       -0.01145
+                                        0.00000    0.00424
+                                        0.00006    0.00000    0.00721
+multipole     7    8   10              -0.14985
+                                        0.03550    0.00000    0.44301
+                                        0.09170
+                                        0.00000   -1.11491
+                                       -0.24348    0.00000    1.02321
+multipole     7   33   10              -0.07700
+                                        0.07153    0.00000    0.47356
+                                        0.04187
+                                        0.00000   -1.12615
+                                       -0.13307    0.00000    1.08428
+multipole     7   44   10              -0.14168
+                                        0.07684    0.00000    0.42468
+                                        0.07677
+                                        0.00000   -1.10639
+                                       -0.13195    0.00000    1.02962
+multipole     8    7    9   12         -0.21238
+                                        0.15677    0.10446    0.14545
+                                       -0.17425
+                                       -0.22519   -0.40549
+                                       -0.00044   -0.22429    0.57974
+multipole     8    7  238   12         -0.35660
+                                        0.15677    0.10446    0.14545
+                                       -0.17425
+                                       -0.22519   -0.40549
+                                       -0.00044   -0.22429    0.57974
+multipole     8    7  240   12         -0.15850
+                                        0.23312    0.13956    0.09887
+                                       -0.31660
+                                       -0.24134   -0.22704
+                                        0.00987   -0.17429    0.54364
+multipole     8  234    9   12          0.01822
+                                        0.16474    0.12633    0.26753
+                                       -0.21185
+                                       -0.16278   -0.28684
+                                       -0.20823   -0.06352    0.49869
+multipole     8  236    9   12         -0.13549
+                                        0.17831    0.12028    0.04835
+                                       -0.18716
+                                       -0.14669   -0.30278
+                                       -0.23445   -0.03639    0.48994
+multipole     9   11    8               0.85068
+                                       -0.01685    0.00000    0.27745
+                                        0.29463
+                                        0.00000   -0.41598
+                                       -0.00743    0.00000    0.12135
+multipole     9   11   33               0.86830
+                                       -0.00831    0.00000    0.28673
+                                        0.31013
+                                        0.00000   -0.40744
+                                       -0.02007    0.00000    0.09731
+multipole     9   11   44               0.86623
+                                       -0.01620    0.00000    0.28155
+                                        0.21345
+                                        0.00000   -0.37126
+                                        0.03757    0.00000    0.15781
+multipole    10    7    8               0.12992
+                                       -0.00883    0.00000   -0.14169
+                                        0.04124
+                                        0.00000   -0.02603
+                                       -0.00466    0.00000   -0.01521
+multipole    10    7   33               0.13014
+                                       -0.01463    0.00000   -0.14527
+                                        0.04339
+                                        0.00000   -0.02611
+                                       -0.00341    0.00000   -0.01728
+multipole    10    7   44               0.13192
+                                       -0.02608    0.00000   -0.13150
+                                        0.02396
+                                        0.00000   -0.01254
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+                                       -0.01963    0.00000    0.05908
+multipole   374  372  370              -0.10232
+                                        0.30155    0.00000    0.23708
+                                        0.03425
+                                        0.00000   -0.14123
+                                        0.16905    0.00000    0.10698
+multipole   375  374  372               0.10225
+                                        0.01188    0.00000    0.17915
+                                       -0.03150
+                                        0.00000   -0.06341
+                                        0.00371    0.00000    0.09491
+multipole   376  374  372               0.09833
+                                        0.02571    0.00000    0.16920
+                                       -0.03368
+                                        0.00000   -0.08428
+                                        0.00819    0.00000    0.11796
+multipole   377  390  372              -0.53467
+                                        0.48068    0.00000   -0.09996
+                                        0.36295
+                                        0.00000   -0.87560
+                                       -0.49890    0.00000    0.51265
+multipole   378  379 -379               0.90070
+                                        0.00000    0.00000   -0.38892
+                                        0.04278
+                                        0.00000    0.04278
+                                        0.00000    0.00000   -0.08556
+multipole   379  378  379              -0.62196
+                                       -0.02485    0.00000    0.23676
+                                       -0.53745
+                                        0.00000   -0.44509
+                                       -0.09945    0.00000    0.98254
+multipole   380  317  381              -0.53491
+                                        0.20945    0.00000    0.45595
+                                        0.31894
+                                        0.00000   -0.99741
+                                       -0.33409    0.00000    0.67847
+multipole   380  333  381              -0.53491
+                                        0.20945    0.00000    0.45595
+                                        0.31894
+                                        0.00000   -0.99741
+                                       -0.33409    0.00000    0.67847
+multipole   381  380  333               0.34636
+                                        0.05168    0.00000    0.21326
+                                       -0.04514
+                                        0.00000   -0.08116
+                                       -0.01807    0.00000    0.12630
+multipole   381  380  317               0.34636
+                                        0.05168    0.00000    0.21326
+                                       -0.04514
+                                        0.00000   -0.08116
+                                       -0.01807    0.00000    0.12630
+multipole   382  383  317              -0.58166
+                                        0.26215    0.00000    0.04328
+                                        0.24279
+                                        0.00000   -0.44387
+                                       -0.22260    0.00000    0.20108
+multipole   382  383  333              -0.58166
+                                        0.26215    0.00000    0.04328
+                                        0.24279
+                                        0.00000   -0.44387
+                                       -0.22260    0.00000    0.20108
+multipole   383  382  384               1.02369
+                                        0.00000    0.00000   -0.21311
+                                       -0.08100
+                                        0.00000   -0.08100
+                                        0.00000    0.00000    0.16200
+multipole   384  383  382              -0.87686
+                                       -0.08747    0.00000    0.03991
+                                       -0.45917
+                                        0.00000   -0.64191
+                                        0.17008    0.00000    1.10108
+multipole   385  325  386              -0.50819
+                                        0.18120    0.00000    0.42418
+                                        0.28893
+                                        0.00000   -1.01628
+                                       -0.48824    0.00000    0.72735
+multipole   385  341  386              -0.50819
+                                        0.18120    0.00000    0.42418
+                                        0.28893
+                                        0.00000   -1.01628
+                                       -0.48824    0.00000    0.72735
+multipole   386  385  325               0.29418
+                                        0.02971    0.00000    0.13453
+                                       -0.01165
+                                        0.00000   -0.09373
+                                        0.01341    0.00000    0.10538
+multipole   386  385  341               0.29418
+                                        0.02971    0.00000    0.13453
+                                       -0.01165
+                                        0.00000   -0.09373
+                                        0.01341    0.00000    0.10538
+multipole   387  388  325              -0.60712
+                                        0.26215    0.00000    0.04328
+                                        0.24279
+                                        0.00000   -0.44387
+                                       -0.22260    0.00000    0.20108
+multipole   387  388  341              -0.60712
+                                        0.26215    0.00000    0.04328
+                                        0.24279
+                                        0.00000   -0.44387
+                                       -0.22260    0.00000    0.20108
+multipole   388  387  389               1.02369
+                                        0.00000    0.00000   -0.21311
+                                       -0.08100
+                                        0.00000   -0.08100
+                                        0.00000    0.00000    0.16200
+multipole   389  388  387              -0.87686
+                                       -0.08747    0.00000    0.03991
+                                       -0.45917
+                                        0.00000   -0.64191
+                                        0.17008    0.00000    1.10108
+multipole   390 -391 -391               0.90070
+                                        0.00000    0.00000   -0.38892
+                                        0.04278
+                                        0.00000    0.04278
+                                        0.00000    0.00000   -0.08556
+multipole   391  390  391              -0.62196
+                                       -0.02485    0.00000    0.23676
+                                       -0.53745
+                                        0.00000   -0.44509
+                                       -0.09945    0.00000    0.98254
+multipole   392  349  393              -0.53491
+                                        0.20945    0.00000    0.45595
+                                        0.31894
+                                        0.00000   -0.99741
+                                       -0.33409    0.00000    0.67847
+multipole   392  364  393              -0.53491
+                                        0.20945    0.00000    0.45595
+                                        0.31894
+                                        0.00000   -0.99741
+                                       -0.33409    0.00000    0.67847
+multipole   393  392  349               0.34636
+                                        0.05168    0.00000    0.21326
+                                       -0.04514
+                                        0.00000   -0.08116
+                                       -0.01807    0.00000    0.12630
+multipole   393  392  364               0.34636
+                                        0.05168    0.00000    0.21326
+                                       -0.04514
+                                        0.00000   -0.08116
+                                       -0.01807    0.00000    0.12630
+multipole   394  395  349              -0.58166
+                                        0.26215    0.00000    0.04328
+                                        0.24279
+                                        0.00000   -0.44387
+                                       -0.22260    0.00000    0.20108
+multipole   394  395  364              -0.58166
+                                        0.26215    0.00000    0.04328
+                                        0.24279
+                                        0.00000   -0.44387
+                                       -0.22260    0.00000    0.20108
+multipole   395  394  396               1.02369
+                                        0.00000    0.00000   -0.21311
+                                       -0.08100
+                                        0.00000   -0.08100
+                                        0.00000    0.00000    0.16200
+multipole   396  395  394              -0.87686
+                                       -0.08747    0.00000    0.03991
+                                       -0.45917
+                                        0.00000   -0.64191
+                                        0.17008    0.00000    1.10108
+multipole   397  357  398              -0.50819
+                                        0.18120    0.00000    0.42418
+                                        0.28893
+                                        0.00000   -1.01628
+                                       -0.48824    0.00000    0.72735
+multipole   397  372  398              -0.50819
+                                        0.18120    0.00000    0.42418
+                                        0.28893
+                                        0.00000   -1.01628
+                                       -0.48824    0.00000    0.72735
+multipole   398  397  357               0.29418
+                                        0.02971    0.00000    0.13453
+                                       -0.01165
+                                        0.00000   -0.09373
+                                        0.01341    0.00000    0.10538
+multipole   398  397  372               0.29418
+                                        0.02971    0.00000    0.13453
+                                       -0.01165
+                                        0.00000   -0.09373
+                                        0.01341    0.00000    0.10538
+multipole   399  400  357              -0.60712
+                                        0.26215    0.00000    0.04328
+                                        0.24279
+                                        0.00000   -0.44387
+                                       -0.22260    0.00000    0.20108
+multipole   399  400  372              -0.60712
+                                        0.26215    0.00000    0.04328
+                                        0.24279
+                                        0.00000   -0.44387
+                                       -0.22260    0.00000    0.20108
+multipole   400  399  401               1.02369
+                                        0.00000    0.00000   -0.21311
+                                       -0.08100
+                                        0.00000   -0.08100
+                                        0.00000    0.00000    0.16200
+multipole   401  400  399              -0.87686
+                                       -0.08747    0.00000    0.03991
+                                       -0.45917
+                                        0.00000   -0.64191
+                                        0.17008    0.00000    1.10108
+multipole   402 -403 -403              -0.51966
+                                        0.00000    0.00000    0.14279
+                                        0.37928
+                                        0.00000   -0.41809
+                                        0.00000    0.00000    0.03881
+multipole   403  402  403               0.25983
+                                       -0.03859    0.00000   -0.05818
+                                       -0.03673
+                                        0.00000   -0.10739
+                                       -0.00203    0.00000    0.14412
+multipole   404    0    0               1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   405    0    0               1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   406    0    0               1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   407    0    0               1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   408    0    0               1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   409    0    0               2.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   410    0    0               2.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   411    0    0               2.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   412    0    0               2.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   413    0    0              -1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   414    0    0              -1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   415    0    0              -1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   416    0    0              -1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+
+
+      ########################################
+      ##                                    ##
+      ##  Dipole Polarizability Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+polarize      1          1.0730     0.3900      3    4    9   55  226  247
+polarize      2          1.3340     0.3900      6
+polarize      3          1.3340     0.3900      1    5    7   53  228  230
+polarize      4          0.4960     0.3900      1
+polarize      5          0.8370     0.3900      3
+polarize      6          0.4960     0.3900      2
+polarize      7          1.0730     0.3900      3    9   10   55  226  247
+polarize      8          1.3340     0.3900     12
+polarize      9          1.3340     0.3900      1    7   11   53  228  230
+polarize     10          0.4960     0.3900      7
+polarize     11          0.8370     0.3900      9
+polarize     12          0.4960     0.3900      8   33   44
+polarize     13          1.3340     0.3900     14
+polarize     14          0.4960     0.3900     13
+polarize     15          1.3340     0.3900     16
+polarize     16          0.4960     0.3900     15
+polarize     17          1.3340     0.3900     18
+polarize     18          0.4960     0.3900     17
+polarize     19          1.3340     0.3900     20
+polarize     20          0.4960     0.3900     19
+polarize     21          1.3340     0.3900     22
+polarize     22          0.4960     0.3900     21
+polarize     23          1.3340     0.3900     24
+polarize     24          0.4960     0.3900     23
+polarize     25          1.3340     0.3900     26
+polarize     26          0.4960     0.3900     25
+polarize     27          1.3340     0.3900     28
+polarize     28          0.4960     0.3900     27
+polarize     29          1.3340     0.3900     30
+polarize     30          0.4960     0.3900     29
+polarize     31          1.3340     0.3900     32
+polarize     32          0.4960     0.3900     31
+polarize     33          1.3340     0.3900     12
+polarize     34          1.3340     0.3900     35   36
+polarize     35          0.4960     0.3900     34
+polarize     36          0.8340     0.3900     34   37
+polarize     37          0.4960     0.3900     36
+polarize     38          1.3340     0.3900     39   42
+polarize     39          0.4960     0.3900     38
+polarize     40          1.3340     0.3900     41
+polarize     41          0.4960     0.3900     40
+polarize     42          0.8340     0.3900     38   43
+polarize     43          0.4960     0.3900     42
+polarize     44          1.3340     0.3900     12
+polarize     45          1.3340     0.3900     46   47   49
+polarize     46          0.4960     0.3900     45
+polarize     47          3.3000     0.3900     45   48
+polarize     48          0.4960     0.3900     47
+polarize     49          3.3000     0.3900     45   49
+polarize     50          1.3340     0.3900     51   52
+polarize     51          0.4960     0.3900     50
+polarize     52          3.3000     0.3900     50
+polarize     53          1.0730     0.3900      3    9   55   62  226  247
+polarize     54          1.3340     0.3900     57
+polarize     55          1.3340     0.3900      1    7   53   56  228  230
+polarize     56          0.8370     0.3900     55
+polarize     57          0.4960     0.3900     54
+polarize     58          1.3340     0.3900     59
+polarize     59          0.4960     0.3900     58
+polarize     60          1.3340     0.3900     61
+polarize     61          0.4960     0.3900     60
+polarize     62          1.3340     0.3900     53   63
+polarize     63          0.4960     0.3900     62
+polarize     64          1.3340     0.3900     65
+polarize     65          0.4960     0.3900     64
+polarize     66          1.7500     0.3900     67
+polarize     67          1.7500     0.3900     66   68   69
+polarize     68          0.6960     0.3900     67
+polarize     69          1.7500     0.3900     67   70   71
+polarize     70          0.6960     0.3900     69
+polarize     71          1.7500     0.3900     69   72
+polarize     72          0.6960     0.3900     71
+polarize     73          1.3340     0.3900     74
+polarize     74          0.4960     0.3900     73
+polarize     75          1.7500     0.3900     76
+polarize     76          1.7500     0.3900     75   77   78
+polarize     77          0.6960     0.3900     76
+polarize     78          1.7500     0.3900     76   79   80
+polarize     79          0.6960     0.3900     78
+polarize     80          1.7500     0.3900     78   81
+polarize     81          0.8730     0.3900     80   82
+polarize     82          0.4960     0.3900     81
+polarize     83          1.3340     0.3900     84
+polarize     84          0.4960     0.3900     83
+polarize     85          1.7500     0.3900     86
+polarize     86          1.7500     0.3900     85   87   88
+polarize     87          0.6960     0.3900     86
+polarize     88          1.7500     0.3900     86   89   90
+polarize     89          0.6960     0.3900     88
+polarize     90          1.7500     0.3900     88   91
+polarize     91          0.8370     0.3900     90
+polarize     92          1.3340     0.3900     93
+polarize     93          0.4960     0.3900     92
+polarize     94          1.7500     0.3900     95   97
+polarize     95          1.7500     0.3900     94   96   98
+polarize     96          0.6960     0.3900     95
+polarize     97          1.7500     0.3900     94  100  101
+polarize     98          1.0730     0.3900     95   99  100
+polarize     99          0.4960     0.3900     98
+polarize    100          1.7500     0.3900     97   98  103
+polarize    101          1.7500     0.3900     97  102  105
+polarize    102          0.6960     0.3900    101
+polarize    103          1.7500     0.3900    100  104  107
+polarize    104          0.6960     0.3900    103
+polarize    105          1.7500     0.3900    101  106  107
+polarize    106          0.6960     0.3900    105
+polarize    107          1.7500     0.3900    103  105  108
+polarize    108          0.6960     0.3900    107
+polarize    109          1.3340     0.3900    110
+polarize    110          0.4960     0.3900    109
+polarize    111          1.7500     0.3900    112  114
+polarize    112          1.0730     0.3900    111  113  116
+polarize    113          0.4960     0.3900    112
+polarize    114          1.7500     0.3900    111  115  118
+polarize    115          0.6960     0.3900    114
+polarize    116          1.7500     0.3900    112  117  118
+polarize    117          0.6960     0.3900    116
+polarize    118          1.0730     0.3900    114  116  119
+polarize    119          0.4960     0.3900    118
+polarize    120          1.3340     0.3900    121
+polarize    121          0.4960     0.3900    120
+polarize    122          1.7500     0.3900    123  125
+polarize    123          1.0730     0.3900    122  124  127
+polarize    124          0.4960     0.3900    123
+polarize    125          1.7500     0.3900    122  126  129
+polarize    126          0.6960     0.3900    125
+polarize    127          1.7500     0.3900    123  128  129
+polarize    128          0.6960     0.3900    127
+polarize    129          1.0730     0.3900    125  127
+polarize    130          1.3340     0.3900    131
+polarize    131          0.4960     0.3900    130
+polarize    132          1.7500     0.3900    133  134
+polarize    133          1.0730     0.3900    132  136
+polarize    134          1.7500     0.3900    132  135  138
+polarize    135          0.6960     0.3900    134
+polarize    136          1.7500     0.3900    133  137  138
+polarize    137          0.6960     0.3900    136
+polarize    138          1.0730     0.3900    134  136  139
+polarize    139          0.4960     0.3900    138
+polarize    140          1.3340     0.3900    141
+polarize    141          0.4960     0.3900    140
+polarize    142          1.3340     0.3900    143
+polarize    143          0.8370     0.3900    142
+polarize    144          1.3340     0.3900    145
+polarize    145          0.4960     0.3900    144
+polarize    146          1.3340     0.3900    147  148
+polarize    147          0.8370     0.3900    146
+polarize    148          0.8370     0.3900    146  149
+polarize    149          0.4960     0.3900    148
+polarize    150          1.3340     0.3900    151
+polarize    151          0.4960     0.3900    150
+polarize    152          1.3340     0.3900    153  154
+polarize    153          0.8340     0.3900    152
+polarize    154          1.0730     0.3900    152  155
+polarize    155          0.4960     0.3900    154
+polarize    156          1.3340     0.3900    157
+polarize    157          0.4960     0.3900    156
+polarize    158          1.3340     0.3900    159
+polarize    159          0.4960     0.3900    158
+polarize    160          1.3340     0.3900    161
+polarize    161          0.8370     0.3900    160
+polarize    162          1.3340     0.3900    163
+polarize    163          0.4960     0.3900    162
+polarize    164          1.3340     0.3900    165
+polarize    165          0.4960     0.3900    164
+polarize    166          1.3340     0.3900    167  168
+polarize    167          0.8370     0.3900    166
+polarize    168          0.8370     0.3900    166  169
+polarize    169          0.4960     0.3900    168
+polarize    170          1.3340     0.3900    171
+polarize    171          0.4960     0.3900    170
+polarize    172          1.3340     0.3900    173
+polarize    173          0.4960     0.3900    172
+polarize    174          1.3340     0.3900    175  176
+polarize    175          0.8340     0.3900    174
+polarize    176          1.0730     0.3900    174  177
+polarize    177          0.4960     0.3900    176
+polarize    178          1.3340     0.3900    179
+polarize    179          0.4960     0.3900    178
+polarize    180          1.3340     0.3900    181  182
+polarize    181          0.4960     0.3900    180
+polarize    182          3.3000     0.3900    180  183
+polarize    183          1.3340     0.3900    182  184
+polarize    184          0.4960     0.3900    183
+polarize    185          1.3340     0.3900    186
+polarize    186          0.4960     0.3900    185
+polarize    187          1.3340     0.3900    188
+polarize    188          0.4960     0.3900    187
+polarize    189          1.3340     0.3900    190
+polarize    190          0.4960     0.3900    189
+polarize    191          1.3340     0.3900    192
+polarize    192          0.4960     0.3900    191
+polarize    193          1.0730     0.3900    194
+polarize    195          1.3340     0.3900    196
+polarize    196          0.4960     0.3900    195
+polarize    197          1.3340     0.3900    198
+polarize    198          0.4960     0.3900    197
+polarize    194          0.4960     0.3900    193
+polarize    199          1.3340     0.3900    200
+polarize    200          0.4960     0.3900    199
+polarize    201          1.3340     0.3900    202  203
+polarize    202          0.4960     0.3900    201
+polarize    203          1.0730     0.3900    201  204
+polarize    204          0.4960     0.3900    203
+polarize    205          1.3340     0.3900    206
+polarize    206          0.4960     0.3900    205
+polarize    207          1.3340     0.3900    208
+polarize    208          0.4960     0.3900    207
+polarize    209          1.3340     0.3900    210  211
+polarize    210          0.4960     0.3900    209
+polarize    211          1.0730     0.3900    209  212  213
+polarize    212          0.4960     0.3900    211
+polarize    213          1.3340     0.3900    211  214
+polarize    214          1.0730     0.3900    213  215
+polarize    215          0.4960     0.3900    214
+polarize    216          1.3340     0.3900    217
+polarize    217          0.4960     0.3900    216
+polarize    218          1.3340     0.3900    219
+polarize    219          0.4960     0.3900    218
+polarize    220          1.3340     0.3900    221
+polarize    221          0.4960     0.3900    220
+polarize    222          1.0730     0.3900    223
+polarize    223          0.4960     0.3900    222
+polarize    224          1.3340     0.3900    225
+polarize    225          0.4960     0.3900    224
+polarize    226          1.3340     0.3900      1    7   53  227
+polarize    227          0.8370     0.3900    226
+polarize    228          1.0730     0.3900      3    9   55  229  247
+polarize    229          0.4960     0.3900    228
+polarize    230          1.0730     0.3900      3    9   55  231  247
+polarize    231          0.4960     0.3900    230
+polarize    232          1.3340     0.3900    233
+polarize    233          0.4960     0.3900    232
+polarize    234          1.0730     0.3900    235
+polarize    235          0.4960     0.3900    234
+polarize    236          1.0730     0.3900    237
+polarize    237          0.4960     0.3900    236
+polarize    238          1.3340     0.3900    239
+polarize    239          0.8370     0.3900    238
+polarize    240          1.3340     0.3900    241  242
+polarize    241          0.8370     0.3900    240
+polarize    242          0.8370     0.3900    240  243
+polarize    243          0.4960     0.3900    242
+polarize    244          1.0730     0.3900    245
+polarize    245          0.4960     0.3900    244
+polarize    246          1.3340     0.3900    249
+polarize    247          1.3340     0.3900      1    7   53  228  230  248
+polarize    248          0.8370     0.3900    247
+polarize    249          0.4960     0.3900    246
+polarize    250          1.3340     0.3900    251
+polarize    251          0.4960     0.3900    250
+polarize    252          1.0730     0.3900    253  256
+polarize    253          1.7500     0.3900    252  254  257
+polarize    254          1.7500     0.3900    253  255  260
+polarize    255          1.0730     0.3900    254  256
+polarize    256          1.7500     0.3900    252  255  265
+polarize    257          1.0730     0.3900    253  258
+polarize    258          1.7500     0.3900    257  259  261
+polarize    259          1.0730     0.3900    258  260
+polarize    260          1.7500     0.3900    254  259
+polarize    261          0.6960     0.3900    258
+polarize    262          1.0730     0.3900    263  264
+polarize    263          0.4960     0.3900    262
+polarize    264          0.4960     0.3900    262
+polarize    265          0.6960     0.3900    256
+polarize    266          1.0730     0.3900    267  271
+polarize    267          1.7500     0.3900    266  268  272
+polarize    268          1.0730     0.3900    267  269
+polarize    269          1.7500     0.3900    268  270
+polarize    270          1.7500     0.3900    269  271  276
+polarize    271          1.7500     0.3900    266  270  277
+polarize    272          0.8370     0.3900    267
+polarize    273          1.0730     0.3900    274  275
+polarize    274          0.4960     0.3900    273
+polarize    275          0.4960     0.3900    273
+polarize    276          0.6960     0.3900    270
+polarize    277          0.6960     0.3900    271
+polarize    278          1.0730     0.3900    279  282
+polarize    279          1.7500     0.3900    278  280  283
+polarize    280          1.7500     0.3900    279  281  286
+polarize    281          1.0730     0.3900    280  282
+polarize    282          1.7500     0.3900    278  281  292
+polarize    283          1.0730     0.3900    279  284
+polarize    284          1.7500     0.3900    283  285
+polarize    285          1.0730     0.3900    284  286  287
+polarize    286          1.7500     0.3900    280  285  291
+polarize    287          0.6960     0.3900    285
+polarize    288          1.0730     0.3900    289  290
+polarize    289          0.4960     0.3900    288
+polarize    290          0.4960     0.3900    288
+polarize    291          0.8370     0.3900    286
+polarize    292          0.6960     0.3900    282
+polarize    293          1.0730     0.3900    294  298
+polarize    294          1.7500     0.3900    293  295  299
+polarize    295          1.0730     0.3900    294  296  300
+polarize    296          1.7500     0.3900    295  297  301
+polarize    297          1.7500     0.3900    296  298
+polarize    298          1.7500     0.3900    293  297  304
+polarize    299          0.8370     0.3900    294
+polarize    300          0.6960     0.3900    295
+polarize    301          0.8370     0.3900    296
+polarize    302          1.3340     0.3900    303
+polarize    303          0.4960     0.3900    302
+polarize    304          0.6960     0.3900    298
+polarize    305          1.0730     0.3900    306  310
+polarize    306          1.7500     0.3900    305  307  311
+polarize    307          1.0730     0.3900    306  308  312
+polarize    308          1.7500     0.3900    307  309  313
+polarize    309          1.7500     0.3900    308  310  314
+polarize    310          1.7500     0.3900    305  309  315
+polarize    311          0.8370     0.3900    306
+polarize    312          0.4960     0.3900    307
+polarize    313          0.8370     0.3900    308
+polarize    314          0.6960     0.3900    309
+polarize    315          0.6960     0.3900    310
+polarize    316          0.8370     0.3900    378
+polarize    317          1.3340     0.3900    318  319
+polarize    318          0.4960     0.3900    317
+polarize    319          0.4960     0.3900    317
+polarize    320          1.3340     0.3900    321
+polarize    321          0.4960     0.3900    320
+polarize    322          0.8370     0.3900
+polarize    323          1.3340     0.3900    324
+polarize    324          0.4960     0.3900    323
+polarize    325          1.3340     0.3900    326
+polarize    326          0.4960     0.3900    325
+polarize    327          1.3340     0.3900    328  329  330
+polarize    328          0.4960     0.3900    327
+polarize    329          1.3340     0.3900    327  330
+polarize    330          0.4960     0.3900    329
+polarize    331          0.8370     0.3900    378
+polarize    332          0.8370     0.3900    378
+polarize    333          1.3340     0.3900    334  335
+polarize    334          0.4960     0.3900    333
+polarize    335          0.4960     0.3900    333
+polarize    336          1.3340     0.3900    337
+polarize    337          0.4960     0.3900    336
+polarize    338          0.8370     0.3900
+polarize    339          1.3340     0.3900    340
+polarize    340          0.4960     0.3900    339
+polarize    341          1.3340     0.3900    342
+polarize    342          0.4960     0.3900    341
+polarize    343          1.3340     0.3900    344  345  346
+polarize    344          0.4960     0.3900    343
+polarize    345          1.3340     0.3900    343  346
+polarize    346          0.4960     0.3900    345
+polarize    347          0.8370     0.3900    378
+polarize    348          0.8370     0.3900    390
+polarize    349          1.3340     0.3900    350  351
+polarize    350          0.4960     0.3900    349
+polarize    351          0.4960     0.3900    349
+polarize    352          1.3340     0.3900    353
+polarize    353          0.4960     0.3900    352
+polarize    354          0.8370     0.3900
+polarize    355          1.3340     0.3900    356
+polarize    356          0.4960     0.3900    355
+polarize    357          1.3340     0.3900    358
+polarize    358          0.4960     0.3900    357
+polarize    359          1.3340     0.3900    360  361
+polarize    360          0.4960     0.3900    359
+polarize    361          0.4960     0.3900    359
+polarize    362          0.8370     0.3900    390
+polarize    363          0.8370     0.3900    390
+polarize    364          1.3340     0.3900    365  366
+polarize    365          0.4960     0.3900    364
+polarize    366          0.4960     0.3900    364
+polarize    367          1.3340     0.3900    368
+polarize    368          0.4960     0.3900    367
+polarize    369          0.8370     0.3900
+polarize    370          1.3340     0.3900    371
+polarize    371          0.4960     0.3900    370
+polarize    372          1.3340     0.3900    373
+polarize    373          0.4960     0.3900    372
+polarize    374          1.3340     0.3900    375  376
+polarize    375          0.4960     0.3900    374
+polarize    376          0.4960     0.3900    374
+polarize    377          0.8370     0.3900    390
+polarize    378          1.8280     0.3900    316  331  332  347  379
+polarize    379          0.8370     0.3900    378
+polarize    380          0.8370     0.3900    381
+polarize    381          0.4960     0.3900    380
+polarize    382          0.8370     0.3900
+polarize    383          1.8280     0.3900    384
+polarize    384          0.8370     0.3900    383
+polarize    385          0.8370     0.3900    386
+polarize    386          0.4960     0.3900    385
+polarize    387          0.8370     0.3900
+polarize    388          1.8280     0.3900    389
+polarize    389          0.8370     0.3900    388
+polarize    390          1.8280     0.3900    348  362  363  377  391
+polarize    391          0.8370     0.3900    390
+polarize    392          0.8370     0.3900    393
+polarize    393          0.4960     0.3900    392
+polarize    394          0.8370     0.3900
+polarize    395          1.8280     0.3900    396
+polarize    396          0.8370     0.3900    395
+polarize    397          0.8370     0.3900    398
+polarize    398          0.4960     0.3900    397
+polarize    399          0.8370     0.3900
+polarize    400          1.8280     0.3900    401
+polarize    401          0.8370     0.3900    400
+polarize    402          0.8370     0.3900    403
+polarize    403          0.4960     0.3900    402
+polarize    404          0.0280     0.3900
+polarize    405          0.1200     0.3900
+polarize    406          0.7800     0.3900
+polarize    407          1.3500     0.3900
+polarize    408          2.2600     0.3900
+polarize    409          0.0100     0.0650
+polarize    410          0.0800     0.0952
+polarize    411          0.5500     0.1585
+polarize    412          0.2600     0.2096
+polarize    413          1.3500     0.3900
+polarize    414          4.0000     0.3900
+polarize    415          5.6500     0.3900
+polarize    416          7.2500     0.3900
+
+
+      ########################################
+      ##                                    ##
+      ##  Biopolymer Atom Type Conversions  ##
+      ##                                    ##
+      ########################################
+
+
+biotype       1    N       "Glycine"                           1
+biotype       2    CA      "Glycine"                           2
+biotype       3    C       "Glycine"                           3
+biotype       4    HN      "Glycine"                           4
+biotype       5    O       "Glycine"                           5
+biotype       6    HA      "Glycine"                           6
+biotype       7    N       "Alanine"                           7
+biotype       8    CA      "Alanine"                           8
+biotype       9    C       "Alanine"                           9
+biotype      10    HN      "Alanine"                          10
+biotype      11    O       "Alanine"                          11
+biotype      12    HA      "Alanine"                          12
+biotype      13    CB      "Alanine"                          13
+biotype      14    HB      "Alanine"                          14
+biotype      15    N       "Valine"                            7
+biotype      16    CA      "Valine"                            8
+biotype      17    C       "Valine"                            9
+biotype      18    HN      "Valine"                           10
+biotype      19    O       "Valine"                           11
+biotype      20    HA      "Valine"                           12
+biotype      21    CB      "Valine"                           15
+biotype      22    HB      "Valine"                           16
+biotype      23    CG1     "Valine"                           17
+biotype      24    HG1     "Valine"                           18
+biotype      25    CG2     "Valine"                           17
+biotype      26    HG2     "Valine"                           18
+biotype      27    N       "Leucine"                           7
+biotype      28    CA      "Leucine"                           8
+biotype      29    C       "Leucine"                           9
+biotype      30    HN      "Leucine"                          10
+biotype      31    O       "Leucine"                          11
+biotype      32    HA      "Leucine"                          12
+biotype      33    CB      "Leucine"                          19
+biotype      34    HB      "Leucine"                          20
+biotype      35    CG      "Leucine"                          21
+biotype      36    HG      "Leucine"                          22
+biotype      37    CD1     "Leucine"                          23
+biotype      38    HD1     "Leucine"                          24
+biotype      39    CD2     "Leucine"                          23
+biotype      40    HD2     "Leucine"                          24
+biotype      41    N       "Isoleucine"                        7
+biotype      42    CA      "Isoleucine"                        8
+biotype      43    C       "Isoleucine"                        9
+biotype      44    HN      "Isoleucine"                       10
+biotype      45    O       "Isoleucine"                       11
+biotype      46    HA      "Isoleucine"                       12
+biotype      47    CB      "Isoleucine"                       25
+biotype      48    HB      "Isoleucine"                       26
+biotype      49    CG1     "Isoleucine"                       29
+biotype      50    HG1     "Isoleucine"                       30
+biotype      51    CG2     "Isoleucine"                       27
+biotype      52    HG2     "Isoleucine"                       28
+biotype      53    CD      "Isoleucine"                       31
+biotype      54    HD      "Isoleucine"                       32
+biotype      55    N       "Serine"                            7
+biotype      56    CA      "Serine"                           33
+biotype      57    C       "Serine"                            9
+biotype      58    HN      "Serine"                           10
+biotype      59    O       "Serine"                           11
+biotype      60    HA      "Serine"                           12
+biotype      61    CB      "Serine"                           34
+biotype      62    HB      "Serine"                           35
+biotype      63    OG      "Serine"                           36
+biotype      64    HG      "Serine"                           37
+biotype      65    N       "Threonine"                         7
+biotype      66    CA      "Threonine"                        33
+biotype      67    C       "Threonine"                         9
+biotype      68    HN      "Threonine"                        10
+biotype      69    O       "Threonine"                        11
+biotype      70    HA      "Threonine"                        12
+biotype      71    CB      "Threonine"                        38
+biotype      72    HB      "Threonine"                        39
+biotype      73    OG1     "Threonine"                        42
+biotype      74    HG1     "Threonine"                        43
+biotype      75    CG2     "Threonine"                        40
+biotype      76    HG2     "Threonine"                        41
+biotype      77    N       "Cysteine (SH)"                     7
+biotype      78    CA      "Cysteine (SH)"                    44
+biotype      79    C       "Cysteine (SH)"                     9
+biotype      80    HN      "Cysteine (SH)"                    10
+biotype      81    O       "Cysteine (SH)"                    11
+biotype      82    HA      "Cysteine (SH)"                    12
+biotype      83    CB      "Cysteine (SH)"                    45
+biotype      84    HB      "Cysteine (SH)"                    46
+biotype      85    SG      "Cysteine (SH)"                    47
+biotype      86    HG      "Cysteine (SH)"                    48
+biotype      87    N       "Cystine (SS)"                      7
+biotype      88    CA      "Cystine (SS)"                     44
+biotype      89    C       "Cystine (SS)"                      9
+biotype      90    HN      "Cystine (SS)"                     10
+biotype      91    O       "Cystine (SS)"                     11
+biotype      92    HA      "Cystine (SS)"                     12
+biotype      93    CB      "Cystine (SS)"                     45
+biotype      94    HB      "Cystine (SS)"                     46
+biotype      95    SG      "Cystine (SS)"                     49
+biotype      96    N       "Cysteine (S-)"                     7
+biotype      97    CA      "Cysteine (S-)"                    44
+biotype      98    C       "Cysteine (S-)"                     9
+biotype      99    HN      "Cysteine (S-)"                    10
+biotype     100    O       "Cysteine (S-)"                    11
+biotype     101    HA      "Cysteine (S-)"                    12
+biotype     102    CB      "Cysteine (S-)"                    50
+biotype     103    HB      "Cysteine (S-)"                    51
+biotype     104    SG      "Cysteine (S-)"                    52
+biotype     105    N       "Proline"                          53
+biotype     106    CA      "Proline"                          54
+biotype     107    C       "Proline"                          55
+biotype     108    O       "Proline"                          56
+biotype     109    HA      "Proline"                          57
+biotype     110    CB      "Proline"                          58
+biotype     111    HB      "Proline"                          59
+biotype     112    CG      "Proline"                          60
+biotype     113    HG      "Proline"                          61
+biotype     114    CD      "Proline"                          62
+biotype     115    HD      "Proline"                          63
+biotype     116    N       "Phenylalanine"                     7
+biotype     117    CA      "Phenylalanine"                     8
+biotype     118    C       "Phenylalanine"                     9
+biotype     119    HN      "Phenylalanine"                    10
+biotype     120    O       "Phenylalanine"                    11
+biotype     121    HA      "Phenylalanine"                    12
+biotype     122    CB      "Phenylalanine"                    64
+biotype     123    HB      "Phenylalanine"                    65
+biotype     124    CG      "Phenylalanine"                    66
+biotype     125    CD      "Phenylalanine"                    67
+biotype     126    HD      "Phenylalanine"                    68
+biotype     127    CE      "Phenylalanine"                    69
+biotype     128    HE      "Phenylalanine"                    70
+biotype     129    CZ      "Phenylalanine"                    71
+biotype     130    HZ      "Phenylalanine"                    72
+biotype     131    N       "Tyrosine"                          7
+biotype     132    CA      "Tyrosine"                          8
+biotype     133    C       "Tyrosine"                          9
+biotype     134    HN      "Tyrosine"                         10
+biotype     135    O       "Tyrosine"                         11
+biotype     136    HA      "Tyrosine"                         12
+biotype     137    CB      "Tyrosine"                         73
+biotype     138    HB      "Tyrosine"                         74
+biotype     139    CG      "Tyrosine"                         75
+biotype     140    CD      "Tyrosine"                         76
+biotype     141    HD      "Tyrosine"                         77
+biotype     142    CE      "Tyrosine"                         78
+biotype     143    HE      "Tyrosine"                         79
+biotype     144    CZ      "Tyrosine"                         80
+biotype     145    OH      "Tyrosine"                         81
+biotype     146    HH      "Tyrosine"                         82
+biotype     147    N       "Tyrosine (O-)"                     7
+biotype     148    CA      "Tyrosine (O-)"                     8
+biotype     149    C       "Tyrosine (O-)"                     9
+biotype     150    HN      "Tyrosine (O-)"                    10
+biotype     151    O       "Tyrosine (O-)"                    11
+biotype     152    HA      "Tyrosine (O-)"                    12
+biotype     153    CB      "Tyrosine (O-)"                    83
+biotype     154    HB      "Tyrosine (O-)"                    84
+biotype     155    CG      "Tyrosine (O-)"                    85
+biotype     156    CD      "Tyrosine (O-)"                    86
+biotype     157    HD      "Tyrosine (O-)"                    87
+biotype     158    CE      "Tyrosine (O-)"                    88
+biotype     159    HE      "Tyrosine (O-)"                    89
+biotype     160    CZ      "Tyrosine (O-)"                    90
+biotype     161    OH      "Tyrosine (O-)"                    91
+biotype     162    N       "Tryptophan"                        7
+biotype     163    CA      "Tryptophan"                        8
+biotype     164    C       "Tryptophan"                        9
+biotype     165    HN      "Tryptophan"                       10
+biotype     166    O       "Tryptophan"                       11
+biotype     167    HA      "Tryptophan"                       12
+biotype     168    CB      "Tryptophan"                       92
+biotype     169    HB      "Tryptophan"                       93
+biotype     170    CG      "Tryptophan"                       94
+biotype     171    CD1     "Tryptophan"                       95
+biotype     172    HD1     "Tryptophan"                       96
+biotype     173    CD2     "Tryptophan"                       97
+biotype     174    NE1     "Tryptophan"                       98
+biotype     175    HE1     "Tryptophan"                       99
+biotype     176    CE2     "Tryptophan"                      100
+biotype     177    CE3     "Tryptophan"                      101
+biotype     178    HE3     "Tryptophan"                      102
+biotype     179    CZ2     "Tryptophan"                      103
+biotype     180    HZ2     "Tryptophan"                      104
+biotype     181    CZ3     "Tryptophan"                      105
+biotype     182    HZ3     "Tryptophan"                      106
+biotype     183    CH2     "Tryptophan"                      107
+biotype     184    HH2     "Tryptophan"                      108
+biotype     185    N       "Histidine (+)"                     7
+biotype     186    CA      "Histidine (+)"                     8
+biotype     187    C       "Histidine (+)"                     9
+biotype     188    HN      "Histidine (+)"                    10
+biotype     189    O       "Histidine (+)"                    11
+biotype     190    HA      "Histidine (+)"                    12
+biotype     191    CB      "Histidine (+)"                   109
+biotype     192    HB      "Histidine (+)"                   110
+biotype     193    CG      "Histidine (+)"                   111
+biotype     194    ND1     "Histidine (+)"                   112
+biotype     195    HD1     "Histidine (+)"                   113
+biotype     196    CD2     "Histidine (+)"                   114
+biotype     197    HD2     "Histidine (+)"                   115
+biotype     198    CE1     "Histidine (+)"                   116
+biotype     199    HE1     "Histidine (+)"                   117
+biotype     200    NE2     "Histidine (+)"                   118
+biotype     201    HE2     "Histidine (+)"                   119
+biotype     202    N       "Histidine (HD)"                    7
+biotype     203    CA      "Histidine (HD)"                    8
+biotype     204    C       "Histidine (HD)"                    9
+biotype     205    HN      "Histidine (HD)"                   10
+biotype     206    O       "Histidine (HD)"                   11
+biotype     207    HA      "Histidine (HD)"                   12
+biotype     208    CB      "Histidine (HD)"                  120
+biotype     209    HB      "Histidine (HD)"                  121
+biotype     210    CG      "Histidine (HD)"                  122
+biotype     211    ND1     "Histidine (HD)"                  123
+biotype     212    HD1     "Histidine (HD)"                  124
+biotype     213    CD2     "Histidine (HD)"                  125
+biotype     214    HD2     "Histidine (HD)"                  126
+biotype     215    CE1     "Histidine (HD)"                  127
+biotype     216    HE1     "Histidine (HD)"                  128
+biotype     217    NE2     "Histidine (HD)"                  129
+biotype     218    N       "Histidine (HE)"                    7
+biotype     219    CA      "Histidine (HE)"                    8
+biotype     220    C       "Histidine (HE)"                    9
+biotype     221    HN      "Histidine (HE)"                   10
+biotype     222    O       "Histidine (HE)"                   11
+biotype     223    HA      "Histidine (HE)"                   12
+biotype     224    CB      "Histidine (HE)"                  130
+biotype     225    HB      "Histidine (HE)"                  131
+biotype     226    CG      "Histidine (HE)"                  132
+biotype     227    ND1     "Histidine (HE)"                  133
+biotype     228    CD2     "Histidine (HE)"                  134
+biotype     229    HD2     "Histidine (HE)"                  135
+biotype     230    CE1     "Histidine (HE)"                  136
+biotype     231    HE1     "Histidine (HE)"                  137
+biotype     232    NE2     "Histidine (HE)"                  138
+biotype     233    HE2     "Histidine (HE)"                  139
+biotype     234    N       "Aspartic Acid"                     7
+biotype     235    CA      "Aspartic Acid"                     8
+biotype     236    C       "Aspartic Acid"                     9
+biotype     237    HN      "Aspartic Acid"                    10
+biotype     238    O       "Aspartic Acid"                    11
+biotype     239    HA      "Aspartic Acid"                    12
+biotype     240    CB      "Aspartic Acid"                   140
+biotype     241    HB      "Aspartic Acid"                   141
+biotype     242    CG      "Aspartic Acid"                   142
+biotype     243    OD      "Aspartic Acid"                   143
+biotype     244    N       "Aspartic Acid (COOH)"              7
+biotype     245    CA      "Aspartic Acid (COOH)"              8
+biotype     246    C       "Aspartic Acid (COOH)"              9
+biotype     247    HN      "Aspartic Acid (COOH)"             10
+biotype     248    O       "Aspartic Acid (COOH)"             11
+biotype     249    HA      "Aspartic Acid (COOH)"             12
+biotype     250    CB      "Aspartic Acid (COOH)"            144
+biotype     251    HB      "Aspartic Acid (COOH)"            145
+biotype     252    CG      "Aspartic Acid (COOH)"            146
+biotype     253    OD1     "Aspartic Acid (COOH)"            147
+biotype     254    OD2     "Aspartic Acid (COOH)"            148
+biotype     255    HD2     "Aspartic Acid (COOH)"            149
+biotype     256    N       "Asparagine"                        7
+biotype     257    CA      "Asparagine"                        8
+biotype     258    C       "Asparagine"                        9
+biotype     259    HN      "Asparagine"                       10
+biotype     260    O       "Asparagine"                       11
+biotype     261    HA      "Asparagine"                       12
+biotype     262    CB      "Asparagine"                      150
+biotype     263    HB      "Asparagine"                      151
+biotype     264    CG      "Asparagine"                      152
+biotype     265    OD1     "Asparagine"                      153
+biotype     266    ND2     "Asparagine"                      154
+biotype     267    HD2     "Asparagine"                      155
+biotype     268    N       "Glutamic Acid"                     7
+biotype     269    CA      "Glutamic Acid"                     8
+biotype     270    C       "Glutamic Acid"                     9
+biotype     271    HN      "Glutamic Acid"                    10
+biotype     272    O       "Glutamic Acid"                    11
+biotype     273    HA      "Glutamic Acid"                    12
+biotype     274    CB      "Glutamic Acid"                   156
+biotype     275    HB      "Glutamic Acid"                   157
+biotype     276    CG      "Glutamic Acid"                   158
+biotype     277    HG      "Glutamic Acid"                   159
+biotype     278    CD      "Glutamic Acid"                   160
+biotype     279    OE      "Glutamic Acid"                   161
+biotype     280    N       "Glutamic Acid (COOH)"              7
+biotype     281    CA      "Glutamic Acid (COOH)"              8
+biotype     282    C       "Glutamic Acid (COOH)"              9
+biotype     283    HN      "Glutamic Acid (COOH)"             10
+biotype     284    O       "Glutamic Acid (COOH)"             11
+biotype     285    HA      "Glutamic Acid (COOH)"             12
+biotype     286    CB      "Glutamic Acid (COOH)"            162
+biotype     287    HB      "Glutamic Acid (COOH)"            163
+biotype     288    CG      "Glutamic Acid (COOH)"            164
+biotype     289    HG      "Glutamic Acid (COOH)"            165
+biotype     290    CD      "Glutamic Acid (COOH)"            166
+biotype     291    OE1     "Glutamic Acid (COOH)"            167
+biotype     292    OE2     "Glutamic Acid (COOH)"            168
+biotype     293    HE2     "Glutamic Acid (COOH)"            169
+biotype     294    N       "Glutamine"                         7
+biotype     295    CA      "Glutamine"                         8
+biotype     296    C       "Glutamine"                         9
+biotype     297    HN      "Glutamine"                        10
+biotype     298    O       "Glutamine"                        11
+biotype     299    HA      "Glutamine"                        12
+biotype     300    CB      "Glutamine"                       170
+biotype     301    HB      "Glutamine"                       171
+biotype     302    CG      "Glutamine"                       172
+biotype     303    HG      "Glutamine"                       173
+biotype     304    CD      "Glutamine"                       174
+biotype     305    OE1     "Glutamine"                       175
+biotype     306    NE2     "Glutamine"                       176
+biotype     307    HE2     "Glutamine"                       177
+biotype     308    N       "Methionine"                        7
+biotype     309    CA      "Methionine"                        8
+biotype     310    C       "Methionine"                        9
+biotype     311    HN      "Methionine"                       10
+biotype     312    O       "Methionine"                       11
+biotype     313    HA      "Methionine"                       12
+biotype     314    CB      "Methionine"                      178
+biotype     315    HB      "Methionine"                      179
+biotype     316    CG      "Methionine"                      180
+biotype     317    HG      "Methionine"                      181
+biotype     318    SD      "Methionine"                      182
+biotype     319    CE      "Methionine"                      183
+biotype     320    HE      "Methionine"                      184
+biotype     321    N       "Lysine"                            7
+biotype     322    CA      "Lysine"                            8
+biotype     323    C       "Lysine"                            9
+biotype     324    HN      "Lysine"                           10
+biotype     325    O       "Lysine"                           11
+biotype     326    HA      "Lysine"                           12
+biotype     327    CB      "Lysine"                          185
+biotype     328    HB      "Lysine"                          186
+biotype     329    CG      "Lysine"                          187
+biotype     330    HG      "Lysine"                          188
+biotype     331    CD      "Lysine"                          189
+biotype     332    HD      "Lysine"                          190
+biotype     333    CE      "Lysine"                          191
+biotype     334    HE      "Lysine"                          192
+biotype     335    NZ      "Lysine"                          193
+biotype     336    HZ      "Lysine"                          194
+biotype     337    N       "Lysine (NH2)"                      7
+biotype     338    CA      "Lysine (NH2)"                      8
+biotype     339    C       "Lysine (NH2)"                      9
+biotype     340    HN      "Lysine (NH2)"                     10
+biotype     341    O       "Lysine (NH2)"                     11
+biotype     342    HA      "Lysine (NH2)"                     12
+biotype     343    CB      "Lysine (NH2)"                    195
+biotype     344    HB      "Lysine (NH2)"                    196
+biotype     345    CG      "Lysine (NH2)"                    197
+biotype     346    HG      "Lysine (NH2)"                    198
+biotype     347    CD      "Lysine (NH2)"                    199
+biotype     348    HD      "Lysine (NH2)"                    200
+biotype     349    CE      "Lysine (NH2)"                    201
+biotype     350    HE      "Lysine (NH2)"                    202
+biotype     351    NZ      "Lysine (NH2)"                    203
+biotype     352    HZ      "Lysine (NH2)"                    204
+biotype     353    N       "Arginine"                          7
+biotype     354    CA      "Arginine"                          8
+biotype     355    C       "Arginine"                          9
+biotype     356    HN      "Arginine"                         10
+biotype     357    O       "Arginine"                         11
+biotype     358    HA      "Arginine"                         12
+biotype     359    CB      "Arginine"                        205
+biotype     360    HB      "Arginine"                        206
+biotype     361    CG      "Arginine"                        207
+biotype     362    HG      "Arginine"                        208
+biotype     363    CD      "Arginine"                        209
+biotype     364    HD      "Arginine"                        210
+biotype     365    NE      "Arginine"                        211
+biotype     366    HE      "Arginine"                        212
+biotype     367    CZ      "Arginine"                        213
+biotype     368    NH      "Arginine"                        214
+biotype     369    HH      "Arginine"                        215
+biotype     370    N       "Ornithine"                         7
+biotype     371    CA      "Ornithine"                         8
+biotype     372    C       "Ornithine"                         9
+biotype     373    HN      "Ornithine"                        10
+biotype     374    O       "Ornithine"                        11
+biotype     375    HA      "Ornithine"                        12
+biotype     376    CB      "Ornithine"                       216
+biotype     377    HB      "Ornithine"                       217
+biotype     378    CG      "Ornithine"                       218
+biotype     379    HG      "Ornithine"                       219
+biotype     380    CD      "Ornithine"                       220
+biotype     381    HD      "Ornithine"                       221
+biotype     382    NE      "Ornithine"                       222
+biotype     383    HE      "Ornithine"                       223
+biotype     384    N       "MethylAlanine (AIB)"              -1
+biotype     385    CA      "MethylAlanine (AIB)"              -1
+biotype     386    C       "MethylAlanine (AIB)"              -1
+biotype     387    HN      "MethylAlanine (AIB)"              -1
+biotype     388    O       "MethylAlanine (AIB)"              -1
+biotype     389    CB      "MethylAlanine (AIB)"              -1
+biotype     390    HB      "MethylAlanine (AIB)"              -1
+biotype     391    N       "Pyroglutamic Acid"                -1
+biotype     392    CA      "Pyroglutamic Acid"                -1
+biotype     393    C       "Pyroglutamic Acid"                -1
+biotype     394    HN      "Pyroglutamic Acid"                -1
+biotype     395    O       "Pyroglutamic Acid"                -1
+biotype     396    HA      "Pyroglutamic Acid"                -1
+biotype     397    CB      "Pyroglutamic Acid"                -1
+biotype     398    HB      "Pyroglutamic Acid"                -1
+biotype     399    CG      "Pyroglutamic Acid"                -1
+biotype     400    HG      "Pyroglutamic Acid"                -1
+biotype     401    CD      "Pyroglutamic Acid"                -1
+biotype     402    OE      "Pyroglutamic Acid"                -1
+biotype     403    N       "N-Terminal GLY"                  234
+biotype     404    CA      "N-Terminal GLY"                    2
+biotype     405    C       "N-Terminal GLY"                    3
+biotype     406    HN      "N-Terminal GLY"                  235
+biotype     407    O       "N-Terminal GLY"                    5
+biotype     408    HA      "N-Terminal GLY"                    6
+biotype     409    N       "N-Terminal ALA"                  234
+biotype     410    CA      "N-Terminal ALA"                    8
+biotype     411    C       "N-Terminal ALA"                    9
+biotype     412    HN      "N-Terminal ALA"                  235
+biotype     413    O       "N-Terminal ALA"                   11
+biotype     414    HA      "N-Terminal ALA"                   12
+biotype     415    N       "N-Terminal VAL"                  234
+biotype     416    CA      "N-Terminal VAL"                    8
+biotype     417    C       "N-Terminal VAL"                    9
+biotype     418    HN      "N-Terminal VAL"                  235
+biotype     419    O       "N-Terminal VAL"                   11
+biotype     420    HA      "N-Terminal VAL"                   12
+biotype     421    N       "N-Terminal LEU"                  234
+biotype     422    CA      "N-Terminal LEU"                    8
+biotype     423    C       "N-Terminal LEU"                    9
+biotype     424    HN      "N-Terminal LEU"                  235
+biotype     425    O       "N-Terminal LEU"                   11
+biotype     426    HA      "N-Terminal LEU"                   12
+biotype     427    N       "N-Terminal ILE"                  234
+biotype     428    CA      "N-Terminal ILE"                    8
+biotype     429    C       "N-Terminal ILE"                    9
+biotype     430    HN      "N-Terminal ILE"                  235
+biotype     431    O       "N-Terminal ILE"                   11
+biotype     432    HA      "N-Terminal ILE"                   12
+biotype     433    N       "N-Terminal SER"                  234
+biotype     434    CA      "N-Terminal SER"                   33
+biotype     435    C       "N-Terminal SER"                    9
+biotype     436    HN      "N-Terminal SER"                  235
+biotype     437    O       "N-Terminal SER"                   11
+biotype     438    HA      "N-Terminal SER"                   12
+biotype     439    N       "N-Terminal THR"                  234
+biotype     440    CA      "N-Terminal THR"                   33
+biotype     441    C       "N-Terminal THR"                    9
+biotype     442    HN      "N-Terminal THR"                  235
+biotype     443    O       "N-Terminal THR"                   11
+biotype     444    HA      "N-Terminal THR"                   12
+biotype     445    N       "N-Terminal CYS (SH)"             234
+biotype     446    CA      "N-Terminal CYS (SH)"              44
+biotype     447    C       "N-Terminal CYS (SH)"               9
+biotype     448    HN      "N-Terminal CYS (SH)"             235
+biotype     449    O       "N-Terminal CYS (SH)"              11
+biotype     450    HA      "N-Terminal CYS (SH)"              12
+biotype     451    N       "N-Terminal CYX (SS)"             234
+biotype     452    CA      "N-Terminal CYX (SS)"              44
+biotype     453    C       "N-Terminal CYX (SS)"               9
+biotype     454    HN      "N-Terminal CYX (SS)"             235
+biotype     455    O       "N-Terminal CYX (SS)"              11
+biotype     456    HA      "N-Terminal CYX (SS)"              12
+biotype     457    N       "N-Terminal CYD (S-)"             234
+biotype     458    CA      "N-Terminal CYD (S-)"              44
+biotype     459    C       "N-Terminal CYD (S-)"               9
+biotype     460    HN      "N-Terminal CYD (S-)"             235
+biotype     461    O       "N-Terminal CYD (S-)"              11
+biotype     462    HA      "N-Terminal CYD (S-)"              12
+biotype     463    N       "N-Terminal PRO"                  244
+biotype     464    CA      "N-Terminal PRO"                  246
+biotype     465    C       "N-Terminal PRO"                  247
+biotype     466    HN      "N-Terminal PRO"                  245
+biotype     467    O       "N-Terminal PRO"                  248
+biotype     468    HA      "N-Terminal PRO"                  249
+biotype     469    CD      "N-Terminal PRO"                  250
+biotype     470    HD      "N-Terminal PRO"                  251
+biotype     471    N       "N-Terminal PHE"                  234
+biotype     472    CA      "N-Terminal PHE"                    8
+biotype     473    C       "N-Terminal PHE"                    9
+biotype     474    HN      "N-Terminal PHE"                  235
+biotype     475    O       "N-Terminal PHE"                   11
+biotype     476    HA      "N-Terminal PHE"                   12
+biotype     477    N       "N-Terminal TYR"                  234
+biotype     478    CA      "N-Terminal TYR"                    8
+biotype     479    C       "N-Terminal TYR"                    9
+biotype     480    HN      "N-Terminal TYR"                  235
+biotype     481    O       "N-Terminal TYR"                   11
+biotype     482    HA      "N-Terminal TYR"                   12
+biotype     483    N       "N-Terminal TYD (O-)"             234
+biotype     484    CA      "N-Terminal TYD (O-)"               8
+biotype     485    C       "N-Terminal TYD (O-)"               9
+biotype     486    HN      "N-Terminal TYD (O-)"             235
+biotype     487    O       "N-Terminal TYD (O-)"              11
+biotype     488    HA      "N-Terminal TYD (O-)"              12
+biotype     489    N       "N-Terminal TRP"                  234
+biotype     490    CA      "N-Terminal TRP"                    8
+biotype     491    C       "N-Terminal TRP"                    9
+biotype     492    HN      "N-Terminal TRP"                  235
+biotype     493    O       "N-Terminal TRP"                   11
+biotype     494    HA      "N-Terminal TRP"                   12
+biotype     495    N       "N-Terminal HIS (+)"              234
+biotype     496    CA      "N-Terminal HIS (+)"                8
+biotype     497    C       "N-Terminal HIS (+)"                9
+biotype     498    HN      "N-Terminal HIS (+)"              235
+biotype     499    O       "N-Terminal HIS (+)"               11
+biotype     500    HA      "N-Terminal HIS (+)"               12
+biotype     501    N       "N-Terminal HIS (HD)"             234
+biotype     502    CA      "N-Terminal HIS (HD)"               8
+biotype     503    C       "N-Terminal HIS (HD)"               9
+biotype     504    HN      "N-Terminal HIS (HD)"             235
+biotype     505    O       "N-Terminal HIS (HD)"              11
+biotype     506    HA      "N-Terminal HIS (HD)"              12
+biotype     507    N       "N-Terminal HIS (HE)"             234
+biotype     508    CA      "N-Terminal HIS (HE)"               8
+biotype     509    C       "N-Terminal HIS (HE)"               9
+biotype     510    HN      "N-Terminal HIS (HE)"             235
+biotype     511    O       "N-Terminal HIS (HE)"              11
+biotype     512    HA      "N-Terminal HIS (HE)"              12
+biotype     513    N       "N-Terminal ASP"                  234
+biotype     514    CA      "N-Terminal ASP"                    8
+biotype     515    C       "N-Terminal ASP"                    9
+biotype     516    HN      "N-Terminal ASP"                  235
+biotype     517    O       "N-Terminal ASP"                   11
+biotype     518    HA      "N-Terminal ASP"                   12
+biotype     519    N       "N-Terminal ASH (COOH)"           234
+biotype     520    CA      "N-Terminal ASH (COOH)"             8
+biotype     521    C       "N-Terminal ASH (COOH)"             9
+biotype     522    HN      "N-Terminal ASH (COOH)"           235
+biotype     523    O       "N-Terminal ASH (COOH)"            11
+biotype     524    HA      "N-Terminal ASH (COOH)"            12
+biotype     525    N       "N-Terminal ASN"                  234
+biotype     526    CA      "N-Terminal ASN"                    8
+biotype     527    C       "N-Terminal ASN"                    9
+biotype     528    HN      "N-Terminal ASN"                  235
+biotype     529    O       "N-Terminal ASN"                   11
+biotype     530    HA      "N-Terminal ASN"                   12
+biotype     531    N       "N-Terminal GLU"                  234
+biotype     532    CA      "N-Terminal GLU"                    8
+biotype     533    C       "N-Terminal GLU"                    9
+biotype     534    HN      "N-Terminal GLU"                  235
+biotype     535    O       "N-Terminal GLU"                   11
+biotype     536    HA      "N-Terminal GLU"                   12
+biotype     537    N       "N-Terminal GLH (COOH)"           234
+biotype     538    CA      "N-Terminal GLH (COOH)"             8
+biotype     539    C       "N-Terminal GLH (COOH)"             9
+biotype     540    HN      "N-Terminal GLH (COOH)"           235
+biotype     541    O       "N-Terminal GLH (COOH)"            11
+biotype     542    HA      "N-Terminal GLH (COOH)"            12
+biotype     543    N       "N-Terminal GLN"                  234
+biotype     544    CA      "N-Terminal GLN"                    8
+biotype     545    C       "N-Terminal GLN"                    9
+biotype     546    HN      "N-Terminal GLN"                  235
+biotype     547    O       "N-Terminal GLN"                   11
+biotype     548    HA      "N-Terminal GLN"                   12
+biotype     549    N       "N-Terminal MET"                  234
+biotype     550    CA      "N-Terminal MET"                    8
+biotype     551    C       "N-Terminal MET"                    9
+biotype     552    HN      "N-Terminal MET"                  235
+biotype     553    O       "N-Terminal MET"                   11
+biotype     554    HA      "N-Terminal MET"                   12
+biotype     555    N       "N-Terminal LYS"                  234
+biotype     556    CA      "N-Terminal LYS"                    8
+biotype     557    C       "N-Terminal LYS"                    9
+biotype     558    HN      "N-Terminal LYS"                  235
+biotype     559    O       "N-Terminal LYS"                   11
+biotype     560    HA      "N-Terminal LYS"                   12
+biotype     561    N       "N-Terminal LYD (NH2)"            234
+biotype     562    CA      "N-Terminal LYD (NH2)"              8
+biotype     563    C       "N-Terminal LYD (NH2)"              9
+biotype     564    HN      "N-Terminal LYD (NH2)"            235
+biotype     565    O       "N-Terminal LYD (NH2)"             11
+biotype     566    HA      "N-Terminal LYD (NH2)"             12
+biotype     567    N       "N-Terminal ARG"                  234
+biotype     568    CA      "N-Terminal ARG"                    8
+biotype     569    C       "N-Terminal ARG"                    9
+biotype     570    HN      "N-Terminal ARG"                  235
+biotype     571    O       "N-Terminal ARG"                   11
+biotype     572    HA      "N-Terminal ARG"                   12
+biotype     573    N       "N-Terminal ORN"                  234
+biotype     574    CA      "N-Terminal ORN"                    8
+biotype     575    C       "N-Terminal ORN"                    9
+biotype     576    HN      "N-Terminal ORN"                  235
+biotype     577    O       "N-Terminal ORN"                   11
+biotype     578    HA      "N-Terminal ORN"                   12
+biotype     579    N       "N-Terminal AIB"                   -1
+biotype     580    CA      "N-Terminal AIB"                   -1
+biotype     581    C       "N-Terminal AIB"                   -1
+biotype     582    HN      "N-Terminal AIB"                   -1
+biotype     583    O       "N-Terminal AIB"                   -1
+biotype     584    N       "C-Terminal GLY"                    1
+biotype     585    CA      "C-Terminal GLY"                    2
+biotype     586    C       "C-Terminal GLY"                  238
+biotype     587    HN      "C-Terminal GLY"                    4
+biotype     588    OXT     "C-Terminal GLY"                  239
+biotype     589    HA      "C-Terminal GLY"                    6
+biotype     590    N       "C-Terminal ALA"                    7
+biotype     591    CA      "C-Terminal ALA"                    8
+biotype     592    C       "C-Terminal ALA"                  238
+biotype     593    HN      "C-Terminal ALA"                   10
+biotype     594    OXT     "C-Terminal ALA"                  239
+biotype     595    HA      "C-Terminal ALA"                   12
+biotype     596    N       "C-Terminal VAL"                    7
+biotype     597    CA      "C-Terminal VAL"                    8
+biotype     598    C       "C-Terminal VAL"                  238
+biotype     599    HN      "C-Terminal VAL"                   10
+biotype     600    OXT     "C-Terminal VAL"                  239
+biotype     601    HA      "C-Terminal VAL"                   12
+biotype     602    N       "C-Terminal LEU"                    7
+biotype     603    CA      "C-Terminal LEU"                    8
+biotype     604    C       "C-Terminal LEU"                  238
+biotype     605    HN      "C-Terminal LEU"                   10
+biotype     606    OXT     "C-Terminal LEU"                  239
+biotype     607    HA      "C-Terminal LEU"                   12
+biotype     608    N       "C-Terminal ILE"                    7
+biotype     609    CA      "C-Terminal ILE"                    8
+biotype     610    C       "C-Terminal ILE"                  238
+biotype     611    HN      "C-Terminal ILE"                   10
+biotype     612    OXT     "C-Terminal ILE"                  239
+biotype     613    HA      "C-Terminal ILE"                   12
+biotype     614    N       "C-Terminal SER"                    7
+biotype     615    CA      "C-Terminal SER"                   33
+biotype     616    C       "C-Terminal SER"                  238
+biotype     617    HN      "C-Terminal SER"                   10
+biotype     618    OXT     "C-Terminal SER"                  239
+biotype     619    HA      "C-Terminal SER"                   12
+biotype     620    N       "C-Terminal THR"                    7
+biotype     621    CA      "C-Terminal THR"                   33
+biotype     622    C       "C-Terminal THR"                  238
+biotype     623    HN      "C-Terminal THR"                   10
+biotype     624    OXT     "C-Terminal THR"                  239
+biotype     625    HA      "C-Terminal THR"                   12
+biotype     626    N       "C-Terminal CYS (SH)"               7
+biotype     627    CA      "C-Terminal CYS (SH)"              44
+biotype     628    C       "C-Terminal CYS (SH)"             238
+biotype     629    HN      "C-Terminal CYS (SH)"              10
+biotype     630    OXT     "C-Terminal CYS (SH)"             239
+biotype     631    HA      "C-Terminal CYS (SH)"              12
+biotype     632    N       "C-Terminal CYX (SS)"               7
+biotype     633    CA      "C-Terminal CYX (SS)"              44
+biotype     634    C       "C-Terminal CYX (SS)"             238
+biotype     635    HN      "C-Terminal CYX (SS)"              10
+biotype     636    OXT     "C-Terminal CYX (SS)"             239
+biotype     637    HA      "C-Terminal CYX (SS)"              12
+biotype     638    N       "C-Terminal CYD (S-)"               7
+biotype     639    CA      "C-Terminal CYD (S-)"              44
+biotype     640    C       "C-Terminal CYD (S-)"             238
+biotype     641    HN      "C-Terminal CYD (S-)"              10
+biotype     642    OXT     "C-Terminal CYD (S-)"             239
+biotype     643    HA      "C-Terminal CYD (S-)"              12
+biotype     644    N       "C-Terminal PRO"                   53
+biotype     645    CA      "C-Terminal PRO"                   54
+biotype     646    C       "C-Terminal PRO"                  238
+biotype     647    OXT     "C-Terminal PRO"                  239
+biotype     648    HA      "C-Terminal PRO"                   57
+biotype     649    N       "C-Terminal PHE"                    7
+biotype     650    CA      "C-Terminal PHE"                    8
+biotype     651    C       "C-Terminal PHE"                  238
+biotype     652    HN      "C-Terminal PHE"                   10
+biotype     653    OXT     "C-Terminal PHE"                  239
+biotype     654    HA      "C-Terminal PHE"                   12
+biotype     655    N       "C-Terminal TYR"                    7
+biotype     656    CA      "C-Terminal TYR"                    8
+biotype     657    C       "C-Terminal TYR"                  238
+biotype     658    HN      "C-Terminal TYR"                   10
+biotype     659    OXT     "C-Terminal TYR"                  239
+biotype     660    HA      "C-Terminal TYR"                   12
+biotype     661    N       "C-Terminal TYD (O-)"               7
+biotype     662    CA      "C-Terminal TYD (O-)"               8
+biotype     663    C       "C-Terminal TYD (O-)"             238
+biotype     664    HN      "C-Terminal TYD (O-)"              10
+biotype     665    OXT     "C-Terminal TYD (O-)"             239
+biotype     666    HA      "C-Terminal TYD (O-)"              12
+biotype     667    N       "C-Terminal TRP"                    7
+biotype     668    CA      "C-Terminal TRP"                    8
+biotype     669    C       "C-Terminal TRP"                  238
+biotype     670    HN      "C-Terminal TRP"                   10
+biotype     671    OXT     "C-Terminal TRP"                  239
+biotype     672    HA      "C-Terminal TRP"                   12
+biotype     673    N       "C-Terminal HIS (+)"                7
+biotype     674    CA      "C-Terminal HIS (+)"                8
+biotype     675    C       "C-Terminal HIS (+)"              238
+biotype     676    HN      "C-Terminal HIS (+)"               10
+biotype     677    OXT     "C-Terminal HIS (+)"              239
+biotype     678    HA      "C-Terminal HIS (+)"               12
+biotype     679    N       "C-Terminal HIS (HD)"               7
+biotype     680    CA      "C-Terminal HIS (HD)"               8
+biotype     681    C       "C-Terminal HIS (HD)"             238
+biotype     682    HN      "C-Terminal HIS (HD)"              10
+biotype     683    OXT     "C-Terminal HIS (HD)"             239
+biotype     684    HA      "C-Terminal HIS (HD)"              12
+biotype     685    N       "C-Terminal HIS (HE)"               7
+biotype     686    CA      "C-Terminal HIS (HE)"               8
+biotype     687    C       "C-Terminal HIS (HE)"             238
+biotype     688    HN      "C-Terminal HIS (HE)"              10
+biotype     689    OXT     "C-Terminal HIS (HE)"             239
+biotype     690    HA      "C-Terminal HIS (HE)"              12
+biotype     691    N       "C-Terminal ASP"                    7
+biotype     692    CA      "C-Terminal ASP"                    8
+biotype     693    C       "C-Terminal ASP"                  238
+biotype     694    HN      "C-Terminal ASP"                   10
+biotype     695    OXT     "C-Terminal ASP"                  239
+biotype     696    HA      "C-Terminal ASP"                   12
+biotype     697    N       "C-Terminal ASH (COOH)"             7
+biotype     698    CA      "C-Terminal ASH (COOH)"             8
+biotype     699    C       "C-Terminal ASH (COOH)"           238
+biotype     700    HN      "C-Terminal ASH (COOH)"            10
+biotype     701    OXT     "C-Terminal ASH (COOH)"           239
+biotype     702    HA      "C-Terminal ASH (COOH)"            12
+biotype     703    N       "C-Terminal ASN"                    7
+biotype     704    CA      "C-Terminal ASN"                    8
+biotype     705    C       "C-Terminal ASN"                  238
+biotype     706    HN      "C-Terminal ASN"                   10
+biotype     707    OXT     "C-Terminal ASN"                  239
+biotype     708    HA      "C-Terminal ASN"                   12
+biotype     709    N       "C-Terminal GLU"                    7
+biotype     710    CA      "C-Terminal GLU"                    8
+biotype     711    C       "C-Terminal GLU"                  238
+biotype     712    HN      "C-Terminal GLU"                   10
+biotype     713    OXT     "C-Terminal GLU"                  239
+biotype     714    HA      "C-Terminal GLU"                   12
+biotype     715    N       "C-Terminal GLH (COOH)"             7
+biotype     716    CA      "C-Terminal GLH (COOH)"             8
+biotype     717    C       "C-Terminal GLH (COOH)"           238
+biotype     718    HN      "C-Terminal GLH (COOH)"            10
+biotype     719    OXT     "C-Terminal GLH (COOH)"           239
+biotype     720    HA      "C-Terminal GLH (COOH)"            12
+biotype     721    N       "C-Terminal GLN"                    7
+biotype     722    CA      "C-Terminal GLN"                    8
+biotype     723    C       "C-Terminal GLN"                  238
+biotype     724    HN      "C-Terminal GLN"                   10
+biotype     725    OXT     "C-Terminal GLN"                  239
+biotype     726    HA      "C-Terminal GLN"                   12
+biotype     727    N       "C-Terminal MET"                    7
+biotype     728    CA      "C-Terminal MET"                    8
+biotype     729    C       "C-Terminal MET"                  238
+biotype     730    HN      "C-Terminal MET"                   10
+biotype     731    OXT     "C-Terminal MET"                  239
+biotype     732    HA      "C-Terminal MET"                   12
+biotype     733    N       "C-Terminal LYS"                    7
+biotype     734    CA      "C-Terminal LYS"                    8
+biotype     735    C       "C-Terminal LYS"                  238
+biotype     736    HN      "C-Terminal LYS"                   10
+biotype     737    OXT     "C-Terminal LYS"                  239
+biotype     738    HA      "C-Terminal LYS"                   12
+biotype     739    N       "C-Terminal LYD (NH2)"              7
+biotype     740    CA      "C-Terminal LYD (NH2)"              8
+biotype     741    C       "C-Terminal LYD (NH2)"            238
+biotype     742    HN      "C-Terminal LYD (NH2)"             10
+biotype     743    OXT     "C-Terminal LYD (NH2)"            239
+biotype     744    HA      "C-Terminal LYD (NH2)"             12
+biotype     745    N       "C-Terminal ARG"                    7
+biotype     746    CA      "C-Terminal ARG"                    8
+biotype     747    C       "C-Terminal ARG"                  238
+biotype     748    HN      "C-Terminal ARG"                   10
+biotype     749    OXT     "C-Terminal ARG"                  239
+biotype     750    HA      "C-Terminal ARG"                   12
+biotype     751    N       "C-Terminal ORN"                    7
+biotype     752    CA      "C-Terminal ORN"                    8
+biotype     753    C       "C-Terminal ORN"                  238
+biotype     754    HN      "C-Terminal ORN"                   10
+biotype     755    OXT     "C-Terminal ORN"                  239
+biotype     756    HA      "C-Terminal ORN"                   12
+biotype     757    N       "C-Terminal AIB"                   -1
+biotype     758    CA      "C-Terminal AIB"                   -1
+biotype     759    C       "C-Terminal AIB"                   -1
+biotype     760    HN      "C-Terminal AIB"                   -1
+biotype     761    OXT     "C-Terminal AIB"                   -1
+biotype     762    N       "Deprotonated N-Terminus"         236
+biotype     763    H       "Deprotonated N-Terminus"         237
+biotype     764    C       "Formyl N-Terminus"                -1
+biotype     765    H       "Formyl N-Terminus"                -1
+biotype     766    O       "Formyl N-Terminus"                -1
+biotype     767    CH3     "Acetyl N-Terminus"               224
+biotype     768    H       "Acetyl N-Terminus"               225
+biotype     769    C       "Acetyl N-Terminus"               226
+biotype     770    O       "Acetyl N-Terminus"               227
+biotype     771    C       "Protonated C-Terminus"           240
+biotype     772    O       "Protonated C-Terminus"           241
+biotype     773    OH      "Protonated C-Terminus"           242
+biotype     774    HO      "Protonated C-Terminus"           243
+biotype     775    N       "Amide C-Terminus"                228
+biotype     776    HN      "Amide C-Terminus"                229
+biotype     777    N       "N-MeAmide C-Terminus"            230
+biotype     778    HN      "N-MeAmide C-Terminus"            231
+biotype     779    CH3     "N-MeAmide C-Terminus"            232
+biotype     780    H       "N-MeAmide C-Terminus"            233
+biotype    1001    O5*     "Adenosine"                       332
+biotype    1002    C5*     "Adenosine"                       333
+biotype    1003    H5*1    "Adenosine"                       334
+biotype    1004    H5*2    "Adenosine"                       335
+biotype    1005    C4*     "Adenosine"                       336
+biotype    1006    H4*     "Adenosine"                       337
+biotype    1007    O4*     "Adenosine"                       338
+biotype    1008    C1*     "Adenosine"                       339
+biotype    1009    H1*     "Adenosine"                       340
+biotype    1010    C3*     "Adenosine"                       341
+biotype    1011    H3*     "Adenosine"                       342
+biotype    1012    C2*     "Adenosine"                       343
+biotype    1013    H2*     "Adenosine"                       344
+biotype    1014    O2*     "Adenosine"                       345
+biotype    1015    HO*     "Adenosine"                       346
+biotype    1016    O3*     "Adenosine"                       347
+biotype    1017    N9      "Adenosine"                       252
+biotype    1018    C4      "Adenosine"                       253
+biotype    1019    C5      "Adenosine"                       254
+biotype    1020    N7      "Adenosine"                       255
+biotype    1021    C8      "Adenosine"                       256
+biotype    1022    N3      "Adenosine"                       257
+biotype    1023    C2      "Adenosine"                       258
+biotype    1024    N1      "Adenosine"                       259
+biotype    1025    C6      "Adenosine"                       260
+biotype    1026    H2      "Adenosine"                       261
+biotype    1027    N6      "Adenosine"                       262
+biotype    1028    H61     "Adenosine"                       263
+biotype    1029    H62     "Adenosine"                       264
+biotype    1030    H8      "Adenosine"                       265
+biotype    1031    O5*     "Guanosine"                       332
+biotype    1032    C5*     "Guanosine"                       333
+biotype    1033    H5*1    "Guanosine"                       334
+biotype    1034    H5*2    "Guanosine"                       335
+biotype    1035    C4*     "Guanosine"                       336
+biotype    1036    H4*     "Guanosine"                       337
+biotype    1037    O4*     "Guanosine"                       338
+biotype    1038    C1*     "Guanosine"                       339
+biotype    1039    H1*     "Guanosine"                       340
+biotype    1040    C3*     "Guanosine"                       341
+biotype    1041    H3*     "Guanosine"                       342
+biotype    1042    C2*     "Guanosine"                       343
+biotype    1043    H2*     "Guanosine"                       344
+biotype    1044    O2*     "Guanosine"                       345
+biotype    1045    HO*     "Guanosine"                       346
+biotype    1046    O3*     "Guanosine"                       347
+biotype    1047    N9      "Guanosine"                       278
+biotype    1048    C4      "Guanosine"                       279
+biotype    1049    C5      "Guanosine"                       280
+biotype    1050    N7      "Guanosine"                       281
+biotype    1051    C8      "Guanosine"                       282
+biotype    1052    N3      "Guanosine"                       283
+biotype    1053    C2      "Guanosine"                       284
+biotype    1054    N1      "Guanosine"                       285
+biotype    1055    C6      "Guanosine"                       286
+biotype    1056    H1      "Guanosine"                       287
+biotype    1057    N2      "Guanosine"                       288
+biotype    1058    H21     "Guanosine"                       289
+biotype    1059    H22     "Guanosine"                       290
+biotype    1060    O6      "Guanosine"                       291
+biotype    1061    H8      "Guanosine"                       292
+biotype    1062    O5*     "Cytidine"                        316
+biotype    1063    C5*     "Cytidine"                        317
+biotype    1064    H5*1    "Cytidine"                        318
+biotype    1065    H5*2    "Cytidine"                        319
+biotype    1066    C4*     "Cytidine"                        320
+biotype    1067    H4*     "Cytidine"                        321
+biotype    1068    O4*     "Cytidine"                        322
+biotype    1069    C1*     "Cytidine"                        323
+biotype    1070    H1*     "Cytidine"                        324
+biotype    1071    C3*     "Cytidine"                        325
+biotype    1072    H3*     "Cytidine"                        326
+biotype    1073    C2*     "Cytidine"                        327
+biotype    1074    H2*     "Cytidine"                        328
+biotype    1075    O2*     "Cytidine"                        329
+biotype    1076    HO*     "Cytidine"                        330
+biotype    1077    O3*     "Cytidine"                        331
+biotype    1078    N1      "Cytidine"                        266
+biotype    1079    C2      "Cytidine"                        267
+biotype    1080    N3      "Cytidine"                        268
+biotype    1081    C4      "Cytidine"                        269
+biotype    1082    C5      "Cytidine"                        270
+biotype    1083    C6      "Cytidine"                        271
+biotype    1084    O2      "Cytidine"                        272
+biotype    1085    N4      "Cytidine"                        273
+biotype    1086    H41     "Cytidine"                        274
+biotype    1087    H42     "Cytidine"                        275
+biotype    1088    H5      "Cytidine"                        276
+biotype    1089    H6      "Cytidine"                        277
+biotype    1090    O5*     "Uridine"                         316
+biotype    1091    C5*     "Uridine"                         317
+biotype    1092    H5*1    "Uridine"                         318
+biotype    1093    H5*2    "Uridine"                         319
+biotype    1094    C4*     "Uridine"                         320
+biotype    1095    H4*     "Uridine"                         321
+biotype    1096    O4*     "Uridine"                         322
+biotype    1097    C1*     "Uridine"                         323
+biotype    1098    H1*     "Uridine"                         324
+biotype    1099    C3*     "Uridine"                         325
+biotype    1100    H3*     "Uridine"                         326
+biotype    1101    C2*     "Uridine"                         327
+biotype    1102    H2*     "Uridine"                         328
+biotype    1103    O2*     "Uridine"                         329
+biotype    1104    HO*     "Uridine"                         330
+biotype    1105    O3*     "Uridine"                         331
+biotype    1106    N1      "Uridine"                         305
+biotype    1107    C2      "Uridine"                         306
+biotype    1108    N3      "Uridine"                         307
+biotype    1109    C4      "Uridine"                         308
+biotype    1110    C5      "Uridine"                         309
+biotype    1111    C6      "Uridine"                         310
+biotype    1112    O2      "Uridine"                         311
+biotype    1113    H3      "Uridine"                         312
+biotype    1114    O4      "Uridine"                         313
+biotype    1115    H5      "Uridine"                         314
+biotype    1116    H6      "Uridine"                         315
+biotype    1117    O5*     "Deoxyadenosine"                  363
+biotype    1118    C5*     "Deoxyadenosine"                  364
+biotype    1119    H5*1    "Deoxyadenosine"                  365
+biotype    1120    H5*2    "Deoxyadenosine"                  366
+biotype    1121    C4*     "Deoxyadenosine"                  367
+biotype    1122    H4*     "Deoxyadenosine"                  368
+biotype    1123    O4*     "Deoxyadenosine"                  369
+biotype    1124    C1*     "Deoxyadenosine"                  370
+biotype    1125    H1*     "Deoxyadenosine"                  371
+biotype    1126    C3*     "Deoxyadenosine"                  372
+biotype    1127    H3*     "Deoxyadenosine"                  373
+biotype    1128    C2*     "Deoxyadenosine"                  374
+biotype    1129    H2*1    "Deoxyadenosine"                  375
+biotype    1130    H2*2    "Deoxyadenosine"                  376
+biotype    1131    O3*     "Deoxyadenosine"                  377
+biotype    1132    N9      "Deoxyadenosine"                  252
+biotype    1133    C4      "Deoxyadenosine"                  253
+biotype    1134    C5      "Deoxyadenosine"                  254
+biotype    1135    N7      "Deoxyadenosine"                  255
+biotype    1136    C8      "Deoxyadenosine"                  256
+biotype    1137    N3      "Deoxyadenosine"                  257
+biotype    1138    C2      "Deoxyadenosine"                  258
+biotype    1139    N1      "Deoxyadenosine"                  259
+biotype    1140    C6      "Deoxyadenosine"                  260
+biotype    1141    H2      "Deoxyadenosine"                  261
+biotype    1142    N6      "Deoxyadenosine"                  262
+biotype    1143    H61     "Deoxyadenosine"                  263
+biotype    1144    H62     "Deoxyadenosine"                  264
+biotype    1145    H8      "Deoxyadenosine"                  265
+biotype    1146    O5*     "Deoxyguanosine"                  363
+biotype    1147    C5*     "Deoxyguanosine"                  364
+biotype    1148    H5*1    "Deoxyguanosine"                  365
+biotype    1149    H5*2    "Deoxyguanosine"                  366
+biotype    1150    C4*     "Deoxyguanosine"                  367
+biotype    1151    H4*     "Deoxyguanosine"                  368
+biotype    1152    O4*     "Deoxyguanosine"                  369
+biotype    1153    C1*     "Deoxyguanosine"                  370
+biotype    1154    H1*     "Deoxyguanosine"                  371
+biotype    1155    C3*     "Deoxyguanosine"                  372
+biotype    1156    H3*     "Deoxyguanosine"                  373
+biotype    1157    C2*     "Deoxyguanosine"                  374
+biotype    1158    H2*1    "Deoxyguanosine"                  375
+biotype    1159    H2*2    "Deoxyguanosine"                  376
+biotype    1160    O3*     "Deoxyguanosine"                  377
+biotype    1161    N9      "Deoxyguanosine"                  278
+biotype    1162    C4      "Deoxyguanosine"                  279
+biotype    1163    C5      "Deoxyguanosine"                  280
+biotype    1164    N7      "Deoxyguanosine"                  281
+biotype    1165    C8      "Deoxyguanosine"                  282
+biotype    1166    N3      "Deoxyguanosine"                  283
+biotype    1167    C2      "Deoxyguanosine"                  284
+biotype    1168    N1      "Deoxyguanosine"                  285
+biotype    1169    C6      "Deoxyguanosine"                  286
+biotype    1170    H1      "Deoxyguanosine"                  287
+biotype    1171    N2      "Deoxyguanosine"                  288
+biotype    1172    H21     "Deoxyguanosine"                  289
+biotype    1173    H22     "Deoxyguanosine"                  290
+biotype    1174    O6      "Deoxyguanosine"                  291
+biotype    1175    H8      "Deoxyguanosine"                  292
+biotype    1176    O5*     "Deoxycytidine"                   348
+biotype    1177    C5*     "Deoxycytidine"                   349
+biotype    1178    H5*1    "Deoxycytidine"                   350
+biotype    1179    H5*2    "Deoxycytidine"                   351
+biotype    1180    C4*     "Deoxycytidine"                   352
+biotype    1181    H4*     "Deoxycytidine"                   353
+biotype    1182    O4*     "Deoxycytidine"                   354
+biotype    1183    C1*     "Deoxycytidine"                   355
+biotype    1184    H1*     "Deoxycytidine"                   356
+biotype    1185    C3*     "Deoxycytidine"                   357
+biotype    1186    H3*     "Deoxycytidine"                   358
+biotype    1187    C2*     "Deoxycytidine"                   359
+biotype    1188    H2*1    "Deoxycytidine"                   360
+biotype    1189    H2*2    "Deoxycytidine"                   361
+biotype    1190    O3*     "Deoxycytidine"                   362
+biotype    1191    N1      "Deoxycytidine"                   266
+biotype    1192    C2      "Deoxycytidine"                   267
+biotype    1193    N3      "Deoxycytidine"                   268
+biotype    1194    C4      "Deoxycytidine"                   269
+biotype    1195    C5      "Deoxycytidine"                   270
+biotype    1196    C6      "Deoxycytidine"                   271
+biotype    1197    O2      "Deoxycytidine"                   272
+biotype    1198    N4      "Deoxycytidine"                   273
+biotype    1199    H41     "Deoxycytidine"                   274
+biotype    1200    H42     "Deoxycytidine"                   275
+biotype    1201    H5      "Deoxycytidine"                   276
+biotype    1202    H6      "Deoxycytidine"                   277
+biotype    1203    O5*     "Deoxythymidine"                  348
+biotype    1204    C5*     "Deoxythymidine"                  349
+biotype    1205    H5*1    "Deoxythymidine"                  350
+biotype    1206    H5*2    "Deoxythymidine"                  351
+biotype    1207    C4*     "Deoxythymidine"                  352
+biotype    1208    H4*     "Deoxythymidine"                  353
+biotype    1209    O4*     "Deoxythymidine"                  354
+biotype    1210    C1*     "Deoxythymidine"                  355
+biotype    1211    H1*     "Deoxythymidine"                  356
+biotype    1212    C3*     "Deoxythymidine"                  357
+biotype    1213    H3*     "Deoxythymidine"                  358
+biotype    1214    C2*     "Deoxythymidine"                  359
+biotype    1215    H2*1    "Deoxythymidine"                  360
+biotype    1216    H2*2    "Deoxythymidine"                  361
+biotype    1217    O3*     "Deoxythymidine"                  362
+biotype    1218    N1      "Deoxythymidine"                  293
+biotype    1219    C2      "Deoxythymidine"                  294
+biotype    1220    N3      "Deoxythymidine"                  295
+biotype    1221    C4      "Deoxythymidine"                  296
+biotype    1222    C5      "Deoxythymidine"                  297
+biotype    1223    C6      "Deoxythymidine"                  298
+biotype    1224    O2      "Deoxythymidine"                  299
+biotype    1225    H3      "Deoxythymidine"                  300
+biotype    1226    O4      "Deoxythymidine"                  301
+biotype    1227    C7      "Deoxythymidine"                  302
+biotype    1228    H7      "Deoxythymidine"                  303
+biotype    1229    H6      "Deoxythymidine"                  304
+biotype    1230    P       "Phosphodiester RNA"              378
+biotype    1231    OP      "Phosphodiester RNA"              379
+biotype    1232    O5*     "5'-Hydroxyl RNA"                 380
+biotype    1233    H5T     "5'-Hydroxyl RNA"                 381
+biotype    1234    O5*     "5'-Monophosphate OS RNA"         382
+biotype    1235    P       "5'-Monophosphate P RNA"          383
+biotype    1236    OP      "5'-Monophosphate OP RNA"         384
+biotype    1237    O3*     "3'-Hydroxyl RNA"                 385
+biotype    1238    H3T     "3'-Hydroxyl RNA"                 386
+biotype    1239    O3*     "3'-Monophosphate OS RNA"         387
+biotype    1240    P       "3'-Monophosphate P RNA"          388
+biotype    1241    OP      "3'-Monophosphate OP RNA"         389
+biotype    1242    P       "Phosphodiester DNA"              390
+biotype    1243    OP      "Phosphodiester DNA"              391
+biotype    1244    O5*     "5'-Hydroxyl DNA"                 392
+biotype    1245    H5T     "5'-Hydroxyl DNA"                 393
+biotype    1246    O5*     "5'-Monophosphate OS DNA"         394
+biotype    1247    P       "5'-Monophosphate P DNA"          395
+biotype    1248    OP      "5'-Monophosphate OP DNA"         396
+biotype    1249    O3*     "3'-Hydroxyl DNA"                 397
+biotype    1250    H3T     "3'-Hydroxyl DNA"                 398
+biotype    1251    O3*     "3'-Monophosphate OS DNA"         399
+biotype    1252    P       "3'-Monophosphate P DNA"          400
+biotype    1253    OP      "3'-Monophosphate OP DNA"         401
+biotype    2001    O       "Water"                           402
+biotype    2002    H       "Water"                           403
+biotype    2003    LI      "Lithium Ion"                     404
+biotype    2004    NA      "Sodium Ion"                      405
+biotype    2005    K       "Potassium Ion"                   406
+biotype    2006    RB      "Rubidium Ion"                    407
+biotype    2007    CS      "Cesium Ion"                      408
+biotype    2008    MG      "Magnesium Ion"                   410
+biotype    2009    CA      "Calcium Ion"                     411
+biotype    2012    F       "Fluoride Ion"                    413
+biotype    2013    CL      "Chloride Ion"                    414
+biotype    2014    BR      "Bromide Ion"                     415
+biotype    2015    I       "Iodide Ion"                      416
diff --git a/examples/amoeba/amoeba_water.key b/examples/amoeba/amoeba_water.key
new file mode 100644
index 0000000000..8222179c52
--- /dev/null
+++ b/examples/amoeba/amoeba_water.key
@@ -0,0 +1,9 @@
+parameters	./amoeba.prm
+
+digits 8
+
+cutoff 10
+taper 8
+
+polar-eps 1e-5
+usolve-diag 1.0
\ No newline at end of file
diff --git a/examples/amoeba/amoeba_water.prm b/examples/amoeba/amoeba_water.prm
new file mode 100644
index 0000000000..7e46d4dbb9
--- /dev/null
+++ b/examples/amoeba/amoeba_water.prm
@@ -0,0 +1,159 @@
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              AMOEBA-WATER-2003
+
+bond-cubic              -2.55
+bond-quartic            3.793125
+angle-cubic             -0.014
+angle-quartic           0.000056
+angle-pentic            -0.0000007
+angle-sextic            0.000000022
+opbendtype              ALLINGER
+opbend-cubic            -0.014
+opbend-quartic          0.000056
+opbend-pentic           -0.0000007
+opbend-sextic           0.000000022
+torsionunit             0.5
+vdwtype                 BUFFERED-14-7
+radiusrule              CUBIC-MEAN
+radiustype              R-MIN
+radiussize              DIAMETER
+epsilonrule             HHG
+dielectric              1.0
+polarization            MUTUAL
+vdw-12-scale            0.0
+vdw-13-scale            0.0
+vdw-14-scale            1.0
+vdw-15-scale            1.0
+mpole-12-scale          0.0
+mpole-13-scale          0.0
+mpole-14-scale          0.4
+#mpole-15-scale          0.8
+polar-12-scale          0.0
+polar-13-scale          0.0
+polar-14-scale          1.0
+polar-15-scale          1.0
+polar-12-intra          0.0
+polar-13-intra          0.0
+polar-14-intra          0.5
+polar-15-intra          1.0
+direct-11-scale         0.0
+direct-12-scale         1.0
+direct-13-scale         1.0
+direct-14-scale         1.0
+mutual-11-scale         1.0
+mutual-12-scale         1.0
+mutual-13-scale         1.0
+mutual-14-scale         1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+P. Ren and J. W. Ponder, "A Polarizable Atomic Multipole Water Model
+for Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947
+(2003)
+
+Y. Kong, "Multipole Electrostatic Methods for Protein Modeling with
+Reaction Field Treatment", Ph.D. thesis, DBBS Program in Molecular
+Biophysics, Washington University, St. Louis, August, 1997  [available
+online from http://dasher.wustl.edu/ponder/]
+
+alternative valence parameters to match symmetric and antisymmetric
+stretch frequencies by David Semrouni, Ecole Polytechnique, Paris
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom          1    1    O     "AMOEBA Water O"               8    15.995    2
+atom          2    2    H     "AMOEBA Water H"               1     1.008    1
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw           1               3.4050     0.1100
+vdw           2               2.6550     0.0135      0.910
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+#bond         1    2          529.60     0.9572   !! original AMOEBA water
+bond          1    2          556.85     0.9572
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+#angle        2    1    2      34.05     108.50   !! original AMOEBA water
+angle         2    1    2      48.70     108.50
+
+
+      ###############################
+      ##                           ##
+      ##  Urey-Bradley Parameters  ##
+      ##                           ##
+      ###############################
+
+
+#ureybrad     2    1    2      38.25     1.5537   !! original AMOEBA water
+ureybrad      2    1    2      -7.60     1.5537
+
+
+      ###################################
+      ##                               ##
+      ##  Atomic Multipole Parameters  ##
+      ##                               ##
+      ###################################
+
+
+multipole     1   -2   -2              -0.51966
+                                        0.00000    0.00000    0.14279
+                                        0.37928
+                                        0.00000   -0.41809
+                                        0.00000    0.00000    0.03881
+
+multipole     2    1    2               0.25983
+                                       -0.03859    0.00000   -0.05818
+                                       -0.03673
+                                        0.00000   -0.10739
+                                       -0.00203    0.00000    0.14412
+
+
+      ########################################
+      ##                                    ##
+      ##  Dipole Polarizability Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+polarize      1           0.837      0.390       2
+polarize      2           0.496      0.390       1
diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
new file mode 100644
index 0000000000..d784798328
--- /dev/null
+++ b/examples/amoeba/data.ubiquitin
@@ -0,0 +1,31673 @@
+LAMMPS data file created from Tinker ubiquitin2.xyz and amoeba_ubiquitin2.prm files
+
+9737 atoms
+6908 bonds
+5094 angles
+6 atom types
+48 bond types
+111 angle types
+0 54.99 xlo xhi
+0 41.91 ylo yhi
+0 41.91 zlo zhi
+
+Masses
+
+1 14.003
+2 12.0
+3 15.995
+4 1.008
+5 31.972
+6 15.999
+
+Atoms
+
+1 1 1 0 9.963103 5.604761 0.008413
+2 1 2 0 9.595854 5.616857 -1.387669
+3 1 2 0 8.190092 6.079015 -1.537478
+4 1 3 0 7.228002 5.276741 -1.343729
+5 1 4 0 9.248539 5.324856 0.671238
+6 1 4 0 10.310756 6.543175 0.309331
+7 1 4 0 10.709289 4.952168 0.170763
+8 1 4 0 10.342605 6.385672 -1.876827
+9 1 2 0 9.777424 4.134312 -1.928716
+10 1 2 0 9.485635 3.817581 -3.412559
+11 1 5 0 10.117567 2.116666 -3.905314
+12 1 2 0 9.214556 1.102048 -2.698793
+13 1 4 0 8.995937 3.481218 -1.313618
+14 1 4 0 10.813555 3.756529 -1.729292
+15 1 4 0 10.074410 4.479912 -4.109344
+16 1 4 0 8.425285 3.844015 -3.623677
+17 1 4 0 9.476005 1.466410 -1.683717
+18 1 4 0 9.531462 0.065851 -2.728696
+19 1 4 0 8.157703 1.221346 -2.837348
+20 1 1 0 8.075651 7.407997 -1.589694
+21 1 2 0 6.846787 8.085212 -1.711474
+22 1 2 0 6.189365 7.484141 -3.005186
+23 1 3 0 6.734597 7.675309 -4.068223
+24 1 4 0 8.951370 7.929371 -1.808185
+25 1 4 0 6.170991 7.786742 -0.821099
+26 1 2 0 7.045430 9.684350 -1.731240
+27 1 2 0 5.783147 10.543682 -1.755861
+28 1 2 0 4.878227 10.489051 -3.011941
+29 1 3 0 5.100354 11.293553 -3.954911
+30 1 1 0 3.787647 9.697542 -2.965312
+31 1 4 0 7.774130 9.919050 -2.476360
+32 1 4 0 7.651586 10.027873 -0.831299
+33 1 4 0 6.211664 11.592747 -1.874653
+34 1 4 0 5.241990 10.447103 -0.794638
+35 1 4 0 3.649816 9.134508 -2.112027
+36 1 4 0 3.185263 9.534971 -3.811678
+37 1 1 0 5.036494 6.768214 -2.882880
+38 1 2 0 4.174197 6.305367 -3.990075
+39 1 2 0 2.728098 6.643573 -3.679890
+40 1 3 0 2.485580 7.278505 -2.662964
+41 1 4 0 4.569007 6.922928 -2.037115
+42 1 4 0 4.411152 6.930990 -4.873795
+43 1 2 0 4.308955 4.772244 -4.223706
+44 1 2 0 3.611944 3.837131 -3.115456
+45 1 2 0 5.819814 4.327532 -4.394409
+46 1 2 0 3.741844 2.375632 -3.462760
+47 1 4 0 3.791883 4.511448 -5.208449
+48 1 4 0 2.547744 4.084411 -3.073934
+49 1 4 0 4.014866 4.138283 -2.115089
+50 1 4 0 6.389594 4.495961 -3.449963
+51 1 4 0 6.367709 4.976173 -5.128547
+52 1 4 0 5.908880 3.195479 -4.756566
+53 1 4 0 3.393827 2.185310 -4.536109
+54 1 4 0 3.102312 1.694874 -2.887955
+55 1 4 0 4.760146 2.000072 -3.426085
+56 1 1 0 1.684147 6.367185 -4.575190
+57 1 2 0 0.304736 6.655628 -4.231748
+58 1 2 0 -0.626185 5.414986 -4.519968
+59 1 3 0 -0.188430 4.481000 -5.239972
+60 1 4 0 1.811341 5.682101 -5.345446
+61 1 4 0 0.263980 6.686032 -3.118862
+62 1 2 0 -0.297187 7.876289 -4.967331
+63 1 2 0 0.656467 9.081574 -5.199077
+64 1 2 0 1.564880 9.231158 -6.344247
+65 1 2 0 0.518242 10.180719 -4.311011
+66 1 2 0 2.254905 10.428397 -6.564398
+67 1 2 0 1.266077 11.295338 -4.552651
+68 1 2 0 2.142006 11.455092 -5.583064
+69 1 4 0 -1.140556 8.280905 -4.296048
+70 1 4 0 -0.810414 7.566064 -5.884866
+71 1 4 0 1.670266 8.406033 -7.077975
+72 1 4 0 -0.165699 10.178758 -3.490791
+73 1 4 0 2.904650 10.539850 -7.451626
+74 1 4 0 1.204400 12.095766 -3.710976
+75 1 4 0 2.760015 12.463610 -5.750178
+76 1 1 0 -1.919463 5.547799 -4.105657
+77 1 2 0 -3.045010 4.631011 -4.380927
+78 1 2 0 -4.206191 5.442932 -4.923986
+79 1 3 0 -4.727895 6.299647 -4.174539
+80 1 4 0 -2.189033 6.454364 -3.576690
+81 1 4 0 -2.684685 3.831124 -5.207150
+82 1 2 0 -3.444418 3.799031 -3.130661
+83 1 2 0 -4.638073 2.796605 -3.426800
+84 1 2 0 -2.172636 3.025555 -2.692910
+85 1 4 0 -3.669812 4.518348 -2.290701
+86 1 4 0 -4.428840 2.137544 -4.376863
+87 1 4 0 -5.534299 3.436652 -3.543248
+88 1 4 0 -4.789185 2.176325 -2.494354
+89 1 4 0 -1.667617 3.522055 -1.846039
+90 1 4 0 -1.416445 2.861139 -3.471806
+91 1 4 0 -2.413054 1.986644 -2.328475
+92 1 1 0 -4.550673 5.196731 -6.274871
+93 1 2 0 -5.820881 5.714130 -6.792896
+94 1 2 0 -6.901797 4.657281 -6.559257
+95 1 3 0 -6.707326 3.538748 -6.976520
+96 1 4 0 -4.247417 4.330282 -6.731623
+97 1 4 0 -6.018895 6.628095 -6.157881
+98 1 2 0 -5.786797 6.030910 -8.386430
+99 1 2 0 -7.031253 6.879587 -8.916479
+100 1 2 0 -6.946629 7.328107 -10.409836
+101 1 2 0 -6.782582 6.224048 -11.537592
+102 1 1 0 -6.791739 6.775547 -12.918869
+103 1 4 0 -5.650656 5.119864 -8.896094
+104 1 4 0 -4.894535 6.632893 -8.720825
+105 1 4 0 -7.188700 7.743879 -8.218707
+106 1 4 0 -7.899583 6.225721 -8.760371
+107 1 4 0 -5.985957 7.986594 -10.510771
+108 1 4 0 -7.792216 7.961266 -10.639952
+109 1 4 0 -7.448325 5.332480 -11.448147
+110 1 4 0 -5.800269 5.666745 -11.336805
+111 1 4 0 -5.991776 7.279636 -13.178670
+112 1 4 0 -7.621495 7.404931 -13.058222
+113 1 4 0 -6.983504 6.085979 -13.693073
+114 1 1 0 -8.069363 5.037776 -5.939754
+115 1 2 0 -9.334342 4.259320 -5.870215
+116 1 2 0 -10.106400 4.390027 -7.235984
+117 1 3 0 -9.678872 5.138872 -8.064541
+118 1 4 0 -8.065341 5.988423 -5.484094
+119 1 4 0 -9.057846 3.167719 -5.835950
+120 1 2 0 -10.266512 4.660993 -4.660344
+121 1 3 0 -10.534149 6.114601 -4.706758
+122 1 2 0 -9.745157 4.269631 -3.191928
+123 1 4 0 -11.263017 4.131676 -4.781723
+124 1 4 0 -9.713871 6.599029 -4.391676
+125 1 4 0 -9.116723 4.972749 -2.508566
+126 1 4 0 -9.168034 3.361328 -3.330127
+127 1 4 0 -10.522836 3.973872 -2.499829
+128 1 1 0 -11.233860 3.687218 -7.306137
+129 1 2 0 -12.200193 3.653311 -8.374575
+130 1 2 0 -13.220650 4.788154 -8.169599
+131 1 3 0 -13.737841 5.372844 -9.165473
+132 1 4 0 -11.460538 2.988105 -6.540266
+133 1 4 0 -11.637688 3.949136 -9.406377
+134 1 2 0 -12.914543 2.186268 -8.423705
+135 1 2 0 -12.050888 0.859767 -8.189045
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+138 1 4 0 -13.378342 2.203311 -9.441391
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+140 1 4 0 -11.784384 0.837730 -7.097584
+141 1 4 0 -12.178199 -1.386252 -8.511713
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+144 1 4 0 -10.907312 0.853311 -10.020395
+145 1 4 0 -10.166450 -0.087962 -8.625340
+146 1 4 0 -10.131655 1.808766 -8.717686
+147 1 1 0 -13.463568 5.196109 -6.936262
+148 1 2 0 -14.321525 6.337206 -6.640073
+149 1 2 0 -13.602436 7.749411 -6.813046
+150 1 3 0 -14.285287 8.753093 -7.068264
+151 1 4 0 -13.224563 4.686522 -6.108713
+152 1 4 0 -15.116925 6.447123 -7.471724
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+155 1 2 0 -16.085304 4.854769 -5.370470
+156 1 4 0 -15.668029 7.073411 -5.139360
+157 1 4 0 -13.863528 6.745981 -4.031876
+158 1 4 0 -16.931480 4.985645 -6.114646
+159 1 4 0 -16.633409 4.776539 -4.392875
+160 1 4 0 -15.447009 3.996959 -5.527187
+161 1 1 0 -12.255780 7.804163 -6.773987
+162 1 2 0 -11.475822 9.029360 -6.961862
+163 1 2 0 -10.482668 9.429993 -5.875126
+164 1 3 0 -9.615012 10.212498 -6.150085
+165 1 4 0 -11.791631 6.946169 -6.476230
+166 1 4 0 -10.849439 8.869550 -7.825758
+167 1 4 0 -12.070294 9.912283 -7.089554
+168 1 1 0 -10.710240 8.937450 -4.551265
+169 1 2 0 -9.795182 9.275190 -3.486218
+170 1 2 0 -8.432503 8.733444 -3.903900
+171 1 3 0 -8.256860 7.497941 -4.141932
+172 1 4 0 -11.613017 8.458729 -4.378865
+173 1 4 0 -9.758201 10.415786 -3.586213
+174 1 2 0 -10.207682 8.847560 -2.068515
+175 1 2 0 -9.468868 9.640494 -0.969458
+176 1 2 0 -9.960726 11.106750 -0.880514
+177 1 2 0 -8.996147 11.882980 0.056845
+178 1 1 0 -9.422979 13.246330 0.389189
+179 1 4 0 -10.025076 7.711214 -1.993654
+180 1 4 0 -11.260829 8.969143 -1.909413
+181 1 4 0 -8.357381 9.561485 -1.037070
+182 1 4 0 -9.831062 9.156523 0.052119
+183 1 4 0 -10.951565 11.152527 -0.421834
+184 1 4 0 -10.025528 11.645570 -1.861235
+185 1 4 0 -7.996392 12.007902 -0.493686
+186 1 4 0 -8.903714 11.241749 1.019391
+187 1 4 0 -9.372439 13.931515 -0.356496
+188 1 4 0 -8.869279 13.642636 1.216690
+189 1 4 0 -10.417962 13.346471 0.725918
+190 1 1 0 -7.417712 9.626751 -3.887457
+191 1 2 0 -6.048686 9.319758 -4.265281
+192 1 2 0 -5.195256 9.655954 -3.012996
+193 1 3 0 -5.383682 10.790154 -2.469855
+194 1 4 0 -7.536192 10.638944 -3.603417
+195 1 4 0 -5.899497 8.237555 -4.489940
+196 1 2 0 -5.632346 10.139153 -5.558621
+197 1 3 0 -6.651850 9.845307 -6.610520
+198 1 2 0 -4.307909 9.733791 -6.252541
+199 1 4 0 -5.546957 11.240303 -5.391676
+200 1 4 0 -7.479446 10.239776 -6.352124
+201 1 4 0 -4.057722 10.346459 -7.141293
+202 1 4 0 -4.216816 8.651918 -6.414903
+203 1 4 0 -3.513698 9.947681 -5.542599
+204 1 1 0 -4.487761 8.698281 -2.479508
+205 1 2 0 -3.941682 8.719222 -1.101838
+206 1 2 0 -2.471661 8.338585 -1.186861
+207 1 3 0 -2.098577 7.337481 -1.795680
+208 1 4 0 -4.371107 7.734334 -2.775858
+209 1 4 0 -3.985516 9.750968 -0.737465
+210 1 2 0 -4.697768 7.852820 -0.064484
+211 1 2 0 -4.708913 6.295035 -0.438982
+212 1 2 0 -6.123205 8.316839 0.212195
+213 1 2 0 -5.620903 5.382941 0.512646
+214 1 4 0 -4.057362 7.911400 0.860642
+215 1 4 0 -3.677285 5.838816 -0.381317
+216 1 4 0 -5.097879 6.136516 -1.456773
+217 1 4 0 -6.958332 8.061232 -0.486042
+218 1 4 0 -6.120750 9.492014 0.254246
+219 1 4 0 -6.463653 8.052122 1.235972
+220 1 4 0 -6.708420 5.577546 0.309314
+221 1 4 0 -5.353714 5.729677 1.560568
+222 1 4 0 -5.449967 4.323238 0.397743
+223 1 1 0 -1.597496 9.147378 -0.364603
+224 1 2 0 -0.135695 9.298656 -0.268971
+225 1 2 0 0.407838 8.259131 0.762984
+226 1 3 0 -0.125678 8.256398 1.864934
+227 1 4 0 -2.061490 9.698188 0.341812
+228 1 4 0 0.291486 9.062300 -1.222284
+229 1 2 0 0.359683 10.712136 0.203065
+230 1 3 0 -0.513535 11.802509 -0.157986
+231 1 2 0 1.661404 11.100111 -0.496546
+232 1 4 0 0.487415 10.613723 1.289529
+233 1 4 0 -0.894682 12.193680 0.613553
+234 1 4 0 1.924560 12.095482 -0.170163
+235 1 4 0 1.527624 11.126022 -1.612055
+236 1 4 0 2.524096 10.406872 -0.273554
+237 1 1 0 1.458638 7.533911 0.367476
+238 1 2 0 2.250809 6.653110 1.155065
+239 1 2 0 3.767103 6.967571 0.917085
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+1 1.448 381.3 -972.315 1446.3185625
+2 1.015 461.9 -1177.845 1752.0444375
+3 1.509 345.0 -879.75 1308.628125
+4 1.112 341.0 -869.55 1293.455625
+5 1.525 323.0 -823.65 1225.179375
+6 1.2255 662.0 -1688.1 2511.04875
+7 1.345 482.0 -1229.1 1828.28625
+8 1.525 323.0 -823.65 1225.179375
+9 1.112 341.0 -869.55 1293.455625
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+11 1.437 375.0 -956.25 1422.421875
+12 1.028 487.0 -1241.85 1847.251875
+13 1.509 345.0 -879.75 1308.628125
+14 1.525 323.0 -823.65 1225.179375
+15 1.499 453.2 -1155.66 1719.04425
+16 1.3887 471.9 -1203.345 1789.9756875
+17 1.1 370.5 -944.775 1405.3528125
+18 1.448 381.3 -972.315 1446.3185625
+19 1.015 461.9 -1177.845 1752.0444375
+20 1.413 410.0 -1045.5 1555.18125
+21 0.947 548.9 -1399.695 2082.0463125
+22 1.437 375.0 -956.25 1422.421875
+23 1.509 345.0 -879.75 1308.628125
+24 1.112 341.0 -869.55 1293.455625
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+27 1.345 482.0 -1229.1 1828.28625
+28 1.437 375.0 -956.25 1422.421875
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+31 1.5247 323.0 -823.65 1225.179375
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+33 1.112 341.0 -869.55 1293.455625
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+36 1.325 491.4 -1253.07 1863.941625
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+46 1.081 370.5 -944.775 1405.3528125
+47 1.509 345.0 -879.75 1308.628125
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diff --git a/examples/amoeba/data.water_box b/examples/amoeba/data.water_box
new file mode 100644
index 0000000000..9881b4bce2
--- /dev/null
+++ b/examples/amoeba/data.water_box
@@ -0,0 +1,1980 @@
+LAMMPS data file created from Tinker watersmall.xyz and amoeba_watersmall.prm files
+
+648 atoms
+432 bonds
+216 angles
+2 atom types
+1 bond types
+1 angle types
+0 18.643 xlo xhi
+0 18.643 ylo yhi
+0 18.643 zlo zhi
+
+Masses
+
+1 15.995
+2 1.008
+
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+
+Bond Coeffs
+
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+
+Angle Coeffs
+
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+
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diff --git a/examples/amoeba/data.water_dimer.amoeba b/examples/amoeba/data.water_dimer.amoeba
new file mode 100644
index 0000000000..591d081268
--- /dev/null
+++ b/examples/amoeba/data.water_dimer.amoeba
@@ -0,0 +1,54 @@
+LAMMPS data file created from Tinker water_dimer.xyz and water03.prm files
+
+6 atoms
+4 bonds
+2 angles
+2 atom types
+1 bond types
+1 angle types
+-1.463996 0.933234 xlo xhi
+-0.756549 0.75612 ylo yhi
+-0.009705 2.935934 zlo zhi
+
+Masses
+
+1 15.995
+2 1.008
+
+Atoms
+
+1 1 1 0 -0.024616 -0.001154 -0.003748
+2 1 2 0 -0.244211 -0.000666 0.933978
+3 1 2 0 0.932234 -0.000406 -0.008705
+4 2 1 0 -0.892721 0.000120 2.773674
+5 2 2 0 -1.462996 0.755120 2.933870
+6 2 2 0 -1.461809 -0.755549 2.934934
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+
+Bond Coeffs
+
+1 556.85 0.9572
+
+Angle Coeffs
+
+1 48.70 108.50
+
+Tinker Types
+
+1 1 1
+2 2 1
+3 2 1
+4 1 2
+5 2 2
+6 2 2
diff --git a/examples/amoeba/data.water_dimer.hippo b/examples/amoeba/data.water_dimer.hippo
new file mode 100644
index 0000000000..875c90bc55
--- /dev/null
+++ b/examples/amoeba/data.water_dimer.hippo
@@ -0,0 +1,54 @@
+LAMMPS data file created from Tinker water_dimer.xyz and water19.prm files
+
+6 atoms
+4 bonds
+2 angles
+2 atom types
+1 bond types
+1 angle types
+-1.463996 0.933234 xlo xhi
+-0.756549 0.75612 ylo yhi
+-0.009705 2.935934 zlo zhi
+
+Masses
+
+1 15.999
+2 1.008
+
+Atoms
+
+1 1 1 0 -0.024616 -0.001154 -0.003748
+2 1 2 0 -0.244211 -0.000666 0.933978
+3 1 2 0 0.932234 -0.000406 -0.008705
+4 2 1 0 -0.892721 0.000120 2.773674
+5 2 2 0 -1.462996 0.755120 2.933870
+6 2 2 0 -1.461809 -0.755549 2.934934
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+
+Bond Coeffs
+
+1 556.85 0.9572
+
+Angle Coeffs
+
+1 48.70 107.70
+
+Tinker Types
+
+1 1 1
+2 2 1
+3 2 1
+4 1 2
+5 2 2
+6 2 2
diff --git a/examples/amoeba/data.water_hexamer.amoeba b/examples/amoeba/data.water_hexamer.amoeba
new file mode 100644
index 0000000000..c20f81e3ed
--- /dev/null
+++ b/examples/amoeba/data.water_hexamer.amoeba
@@ -0,0 +1,90 @@
+LAMMPS data file created from Tinker water_hexamer.xyz and water03.prm files
+
+18 atoms
+12 bonds
+6 angles
+2 atom types
+1 bond types
+1 angle types
+-2.517835 2.675716 xlo xhi
+-1.523041 2.01883 ylo yhi
+-1.734766 2.220847 zlo zhi
+
+Masses
+
+1 15.995
+2 1.008
+
+Atoms
+
+1 1 1 0 -1.502169 -0.191359 1.434927
+2 1 2 0 -0.601054 -0.596972 1.553718
+3 1 2 0 -2.006698 -0.422327 2.219847
+4 2 1 0 -1.744575 -0.382348 -1.309144
+5 2 2 0 -1.888941 -0.479653 -0.347624
+6 2 2 0 -2.516835 -0.766765 -1.733766
+7 3 1 0 -0.560409 2.017830 -0.121984
+8 3 2 0 -0.947720 1.533567 0.625228
+9 3 2 0 -0.989831 1.592736 -0.877419
+10 4 1 0 0.964803 -1.165765 1.439987
+11 4 2 0 0.979557 -1.522041 0.527833
+12 4 2 0 1.542224 -0.393692 1.344373
+13 5 1 0 0.974705 -1.401503 -1.335970
+14 5 2 0 0.065161 -1.118951 -1.522886
+15 5 2 0 1.470709 -0.570933 -1.277710
+16 6 1 0 2.002280 1.057824 -0.124502
+17 6 2 0 1.141637 1.532266 -0.140121
+18 6 2 0 2.674716 1.735342 -0.237995
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+5 1 7 8
+6 1 7 9
+7 1 10 11
+8 1 10 12
+9 1 13 14
+10 1 13 15
+11 1 16 17
+12 1 16 18
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
+
+Bond Coeffs
+
+1 556.85 0.9572
+
+Angle Coeffs
+
+1 48.70 108.50
+
+Tinker Types
+
+1 1 1
+2 2 1
+3 2 1
+4 1 2
+5 2 2
+6 2 2
+7 1 3
+8 2 3
+9 2 3
+10 1 4
+11 2 4
+12 2 4
+13 1 5
+14 2 5
+15 2 5
+16 1 6
+17 2 6
+18 2 6
diff --git a/examples/amoeba/data.water_hexamer.hippo b/examples/amoeba/data.water_hexamer.hippo
new file mode 100644
index 0000000000..d83df2122a
--- /dev/null
+++ b/examples/amoeba/data.water_hexamer.hippo
@@ -0,0 +1,90 @@
+LAMMPS data file created from Tinker water_hexamer.xyz and water19.prm files
+
+18 atoms
+12 bonds
+6 angles
+2 atom types
+1 bond types
+1 angle types
+-2.517835 2.675716 xlo xhi
+-1.523041 2.01883 ylo yhi
+-1.734766 2.220847 zlo zhi
+
+Masses
+
+1 15.999
+2 1.008
+
+Atoms
+
+1 1 1 0 -1.502169 -0.191359 1.434927
+2 1 2 0 -0.601054 -0.596972 1.553718
+3 1 2 0 -2.006698 -0.422327 2.219847
+4 2 1 0 -1.744575 -0.382348 -1.309144
+5 2 2 0 -1.888941 -0.479653 -0.347624
+6 2 2 0 -2.516835 -0.766765 -1.733766
+7 3 1 0 -0.560409 2.017830 -0.121984
+8 3 2 0 -0.947720 1.533567 0.625228
+9 3 2 0 -0.989831 1.592736 -0.877419
+10 4 1 0 0.964803 -1.165765 1.439987
+11 4 2 0 0.979557 -1.522041 0.527833
+12 4 2 0 1.542224 -0.393692 1.344373
+13 5 1 0 0.974705 -1.401503 -1.335970
+14 5 2 0 0.065161 -1.118951 -1.522886
+15 5 2 0 1.470709 -0.570933 -1.277710
+16 6 1 0 2.002280 1.057824 -0.124502
+17 6 2 0 1.141637 1.532266 -0.140121
+18 6 2 0 2.674716 1.735342 -0.237995
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+5 1 7 8
+6 1 7 9
+7 1 10 11
+8 1 10 12
+9 1 13 14
+10 1 13 15
+11 1 16 17
+12 1 16 18
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
+
+Bond Coeffs
+
+1 556.85 0.9572
+
+Angle Coeffs
+
+1 48.70 107.70
+
+Tinker Types
+
+1 1 1
+2 2 1
+3 2 1
+4 1 2
+5 2 2
+6 2 2
+7 1 3
+8 2 3
+9 2 3
+10 1 4
+11 2 4
+12 2 4
+13 1 5
+14 2 5
+15 2 5
+16 1 6
+17 2 6
+18 2 6
diff --git a/examples/amoeba/hippo_water.key b/examples/amoeba/hippo_water.key
new file mode 100644
index 0000000000..a61b83875b
--- /dev/null
+++ b/examples/amoeba/hippo_water.key
@@ -0,0 +1,9 @@
+parameters	./hippo.prm
+
+digits 8
+
+cutoff 10
+taper 8
+
+polar-eps 1e-5
+usolve-diag 1.0
\ No newline at end of file
diff --git a/examples/amoeba/hippo_water.prm b/examples/amoeba/hippo_water.prm
new file mode 100644
index 0000000000..4962dc1758
--- /dev/null
+++ b/examples/amoeba/hippo_water.prm
@@ -0,0 +1,319 @@
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              HIPPO-WATER-2019
+
+bond-cubic              -2.55
+bond-quartic            3.793125
+angle-cubic             -0.014
+angle-quartic           0.000056
+angle-pentic            -0.0000007
+angle-sextic            0.000000022
+opbendtype              ALLINGER
+opbend-cubic            -0.014
+opbend-quartic          0.000056
+opbend-pentic           -0.0000007
+opbend-sextic           0.000000022
+torsionunit             0.5
+dielectric              1.0
+polarization            MUTUAL
+rep-12-scale            0.0
+rep-13-scale            0.0
+rep-14-scale            1.0
+rep-15-scale            1.0
+disp-12-scale           0.0
+disp-13-scale           0.0
+disp-14-scale           0.4
+#disp-15-scale           0.8
+mpole-12-scale          0.0
+mpole-13-scale          0.0
+mpole-14-scale          0.4
+#mpole-15-scale          0.8
+polar-12-scale          0.0
+polar-13-scale          0.0
+polar-14-scale          1.0
+polar-15-scale          1.0
+polar-12-intra          0.0
+polar-13-intra          0.0
+polar-14-intra          0.5
+polar-15-intra          1.0
+direct-11-scale         0.0
+direct-12-scale         1.0
+direct-13-scale         1.0
+direct-14-scale         1.0
+mutual-11-scale         1.0
+mutual-12-scale         1.0
+mutual-13-scale         1.0
+mutual-14-scale         1.0
+induce-12-scale         0.2
+induce-13-scale         1.0
+induce-14-scale         1.0
+induce-15-scale         1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+This is a preliminary parameter set for water based on the HIPPO
+(Hydrogen-like Intermolecular Polarizable Potential) force field.
+It uses terms describing charge penetration, damped dispersion, and
+anisotropic repulsion as per the papers below. The parameters are as
+of 13 May 2019 and are from Roseane dos Reis Silva and Josh Rackers
+in the Ponder lab at Washington University. These parameter values
+are under development and are subject to change.
+
+J. A. Rackers, Q. Wang, C. Liu, J.-P. Piquemal, P. Ren and J. W. Ponder,
+An Optimized Charge Penetration Model for Use with the AMOEBA Force Field, 
+Physical Chemistry Chemical Physics, 19, 276-291 (2017)
+
+J. A. Rackers, C. Liu, P. Ren and J. W. Ponder, A Physically Grounded
+Damped Dispersion Model with Particle Mesh Ewald  Summation, Journal
+of Chemical Physics, 149, 084115 (2018)
+
+J. A. Rackers and J. W. Ponder, Classical Pauli Repulsion: An Anisotropic,
+Atomic Multipole Model, Journal of Chemical Physics, 150, 084104 (2019)
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom          1    1    O     "HIPPO Water O"                8    15.999    2
+atom          2    2    H     "HIPPO Water H"                1     1.008    1
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+bond          1    2          556.85     0.9572   !! all
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+#angle         2    1    2      48.70     108.50   !! orig
+#angle         2    1    2      48.70     107.70   !! 13
+#angle         2    1    2      48.70     107.70   !! 12
+#angle         2    1    2      48.70     107.70   !! 16t-i2
+#angle         2    1    2      48.70     107.70   !! 16t-i6
+#angle         2    1    2      48.70     107.70   !! 17t-i3
+angle         2    1    2      48.70     107.70   !! 17t-i6
+
+
+      ##################################
+      ##                              ##
+      ##  Pauli Repulsion Parameters  ##
+      ##                              ##
+      ##################################
+
+
+#repulsion          1          2.8478     4.6069     3.3353   !! orig
+#repulsion          2          2.0560     4.8356     0.7423   !! orig
+#repulsion          1          2.7716     4.4097     3.3789   !! 13
+#repulsion          2          2.0410     4.8567     0.6592   !! 13
+#repulsion          1          2.7875     4.4310     3.3914   !! 12
+#repulsion          2          2.0510     4.8314     0.6557   !! 12
+#repulsion          1          2.8604     4.5590     3.3554   !! t16-i2
+#repulsion          2          2.0508     4.8497     0.7264   !! t16-i2
+#repulsion          1          2.8618     4.4770     3.3790   !! t16-i6
+#repulsion          2          2.0658     4.9052     0.6831   !! t16-i6
+#repulsion          1          2.8644     4.4964     3.3594   !! t17-i3
+#repulsion          2          2.0605     4.8965     0.6958   !! t17-i3
+repulsion          1          2.8758     4.4394     3.3883   !! t17-i6
+repulsion          2          2.0610     4.9367     0.6505   !! t17-i6
+
+
+      #############################
+      ##                         ##
+      ##  Dispersion Parameters  ##
+      ##                         ##
+      #############################
+
+
+#dispersion         1         16.4682     4.4288   !! orig
+#dispersion         2          2.9470     4.9751   !! orig
+#dispersion         1         17.0790     4.3977   !! 13
+#dispersion         2          4.2262     4.9255   !! 13
+#dispersion         1         17.0607     4.3872   !! 12
+#dispersion         2          4.2382     4.9542   !! 12
+#dispersion         1         16.6803     4.4470   !! t16-i2
+#dispersion         2          3.4415     4.9267   !! t16-i2
+#dispersion         1         16.7807     4.4427   !! t16-i6
+#dispersion         2          3.8508     4.9261   !! t16-i6
+#dispersion         1         16.6579     4.2763   !! t17-i3
+#dispersion         2          3.2999     4.9597   !! t17-i3
+dispersion         1         16.7190     4.3418   !! t17-i6
+dispersion         2          3.4239     4.9577   !! t17-i6
+
+
+      ###################################
+      ##                               ##
+      ##  Atomic Multipole Parameters  ##
+      ##                               ##
+      ###################################
+
+
+!! orig
+#multipole     1   -2   -2              -0.38280
+                                        0.00000    0.00000    0.05477
+                                        0.69866
+                                        0.00000   -0.60471
+                                        0.00000    0.00000   -0.09395
+#multipole     2    1    2               0.19140
+                                        0.00000    0.00000   -0.20097
+                                        0.03881
+                                        0.00000    0.02214
+                                        0.00000    0.00000   -0.06095
+!! 13
+#multipole     1   -2   -2              -0.38296
+                                        0.00000    0.00000    0.05086
+                                        0.70053
+                                        0.00000   -0.61138
+                                        0.00000    0.00000   -0.08915
+#multipole     2    1    2               0.19148
+                                        0.00000    0.00000   -0.20142
+                                        0.06672
+                                        0.00000    0.04168
+                                        0.01245    0.00000   -0.10840
+!! 12
+#multipole     1   -2   -2              -0.38468
+                                        0.00000    0.00000    0.05069
+                                        0.70076
+                                        0.00000   -0.61593
+                                        0.00000    0.00000   -0.08483
+#multipole     2    1    2               0.19234
+                                        0.00000    0.00000   -0.20236
+                                        0.06136
+                                        0.00000    0.04166
+                                        0.00591    0.00000   -0.10302
+!! t16-i2
+#multipole     1   -2   -2              -0.38236
+                                        0.00000    0.00000    0.05488
+                                        0.69693
+                                        0.00000   -0.60514
+                                        0.00000    0.00000   -0.09179
+#multipole     2    1    2               0.19118
+                                        0.00000    0.00000   -0.20081
+                                        0.04614
+                                        0.00000    0.02258
+                                        0.00000    0.00000   -0.07172
+!! t16-i6
+#multipole     1   -2   -2              -0.37854
+                                        0.00000    0.00000    0.05439
+                                        0.68442
+                                        0.00000   -0.61857
+                                        0.00000    0.00000   -0.06585
+#multipole     2    1    2               0.18927
+                                        0.00000    0.00000   -0.19918
+                                        0.05839
+                                        0.00000    0.03699
+                                        0.00683    0.00000   -0.09538
+!! t17-i3
+#multipole     1   -2   -2              -0.37944
+                                        0.00000    0.00000    0.05496
+                                        0.69091
+                                        0.00000   -0.60566
+                                        0.00000    0.00000   -0.08525
+#multipole     2    1    2               0.18972
+                                        0.00000    0.00000   -0.20057
+                                        0.05030
+                                        0.00000    0.03290
+                                        0.00187    0.00000   -0.08320
+!! t17-i6
+multipole     1   -2   -2              -0.37724
+                                        0.00000    0.00000    0.05410
+                                        0.68565
+                                        0.00000   -0.60559
+                                        0.00000    0.00000   -0.08006
+multipole     2    1    2               0.18862
+                                        0.00000    0.00000   -0.19902
+                                        0.06206
+                                        0.00000    0.04341
+                                        0.00709    0.00000   -0.10547
+
+
+      #####################################
+      ##                                 ##
+      ##  Charge Penetration Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+#chgpen             1          6.0000     4.4288   !! orig
+#chgpen             2          1.0000     4.9751   !! orig
+#chgpen             1          6.0000     4.3977   !! 13
+#chgpen             2          1.0000     4.9255   !! 13
+#chgpen             1          6.0000     4.3872   !! 12
+#chgpen             2          1.0000     4.9542   !! 12
+#chgpen             1          6.0000     4.4470   !! t16-i2
+#chgpen             2          1.0000     4.9767   !! t16-i2
+#chgpen             1          6.0000     4.4427   !! t16-i6
+#chgpen             2          1.0000     4.9261   !! t16-i6
+#chgpen             1          6.0000     4.3763   !! t17-i3
+#chgpen             2          1.0000     4.9597   !! t17-i3
+chgpen             1          6.0000     4.3418   !! t17-i6
+chgpen             2          1.0000     4.9577   !! t17-i6
+
+
+      ########################################
+      ##                                    ##
+      ##  Dipole Polarizability Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+#polarize           1          0.7482            2   !! orig
+#polarize           2          0.3703            1   !! orig
+#polarize           1          0.7448            2   !! 13
+#polarize           2          0.3897            1   !! 13
+#polarize           1          0.7442            2   !! 12
+#polarize           2          0.3874            1   !! 12
+#polarize           1          0.7499            2   !! t16-i2
+#polarize           2          0.3706            1   !! t16-i2
+#polarize           1          0.7403            2   !! t16-i6
+#polarize           2          0.3774            1   !! t16-i6
+#polarize           1          0.7416            2   !! t17-i3
+#polarize           2          0.3670            1   !! t17-i3
+polarize           1          0.7332            2   !! t17-i6
+polarize           2          0.3691            1   !! t17-i6
+
+
+      ##################################
+      ##                              ##
+      ##  Charge Transfer Parameters  ##
+      ##                              ##
+      ##################################
+
+
+#chgtrn             1          3.5788     0.0000   !! orig
+#chgtrn             2          0.0000     3.3292   !1 orig
+#chgtrn             1          3.5856     0.0000   !! 13
+#chgtrn             2          0.0000     3.3482   !! 13
+#chgtrn             1          3.5867     0.0000   !! t16-i2
+#chgtrn             2          0.0000     3.3105   !! t16-i2
+#chgtrn             1          3.5812     0.0000   !! t16-i6
+#chgtrn             2          0.0000     3.2909   !! t16-i6
+#chgtrn             1          3.5762     0.0000   !! t17-i3
+#chgtrn             2          0.0000     3.2881   !! t17-i3
+chgtrn             1          3.5551     0.0000   !! t17-i6
+chgtrn             2          0.0000     3.2812   !! t17-i6
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
new file mode 100644
index 0000000000..7f61edabab
--- /dev/null
+++ b/examples/amoeba/in.ubiquitin
@@ -0,0 +1,105 @@
+# default cmd-line variable settings
+
+variable      a index ""
+variable      diff index 0
+
+units           real
+boundary        p p p
+atom_modify  sort 0 0.0
+comm_modify  cutoff 5.0
+
+atom_style amoeba
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+bond_style      class2
+angle_style     amoeba
+#dihedral_style  nharmonic
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+read_data       data.${struc}.angles fix amtype NULL "Tinker Types"
+#read_data       data.watersmall fix amtype NULL "Tinker Types"
+#read_data       data.water_hexamer fix amtype NULL "Tinker Types"
+
+# insure all 1-2,1-3,1-4,1-5 are in Tinker neigh list
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# force field terms
+# depends on 2 command-line variables
+# ff = amoeba or hippo, a = args for pair_style
+
+if "${ff} == amoeba" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba.prm amoeba.key"
+
+if "${ff} == hippo" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo.prm hippo.key"
+
+if "${ff} == amoeba_direct" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba_direct.prm amoeba_direct.key"
+
+if "${ff} == hippo_direct" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo_direct.prm hippo_direct.key"
+
+if "${ff} == amoeba_opt" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba.prm amoeba_opt.key"
+
+if "${ff} == hippo_opt" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo.prm hippo_opt.key"
+
+# optional turn off angle and dihedral
+
+#angle_style     none
+dihedral_style  none
+
+# numeric difference of forces
+
+#compute       nd all pe
+#fix                nd all numdiff ${diff} 1.0e-5 nd
+#variable        dx atom abs(fx+f_nd[1])
+#variable        dy atom abs(fy+f_nd[2])
+#variable        dz atom abs(fz+f_nd[3])
+#compute       rd all reduce max v_dx v_dy v_dz
+
+# setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+dump       1 all custom 1 ${dumpfile} id type x y z fx fy fz &
+#                f_fhal[1] f_fhal[2] f_fhal[3] &
+#                f_fdisp[1] f_fdisp[2] f_fdisp[3] &
+#                f_frepulse[1] f_frepulse[2] f_frepulse[3] &
+#                f_fpolar[1] f_fpolar[2] f_fpolar[3] &
+#                f_fmpole[1] f_fmpole[2] f_fmpole[3] &
+#                f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] 
+#                f_nd[1] f_nd[2] f_nd[3]
+
+dump_modify     1 format float "%20.16g" sort id
+
+compute virial all pressure NULL virial
+
+# thermo output
+
+thermo_style    custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] #c_rd[*]
+thermo_modify   format float "%20.16g"
+
+# 0-step run
+
+run             0
diff --git a/examples/amoeba/in.water_box b/examples/amoeba/in.water_box
new file mode 100644
index 0000000000..7175ec6750
--- /dev/null
+++ b/examples/amoeba/in.water_box
@@ -0,0 +1,106 @@
+# test of HIPPO water dimer system
+
+# default cmd-line variable settings
+
+variable      a index ""
+variable      diff index 0
+
+units           real
+atom_style      full
+boundary        p p p
+atom_modify  sort 0 0.0
+
+atom_style amoeba
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+bond_style      class2
+angle_style     amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+read_data       data.${struc}.angles fix amtype NULL "Tinker Types"
+#read_data       data.watersmall fix amtype NULL "Tinker Types"
+#read_data       data.water_hexamer fix amtype NULL "Tinker Types"
+
+# insure all 1-2,1-3,1-4 are in Tinker neigh list
+
+special_bonds   lj/coul 0.5 0.5 0.5
+
+# force field terms
+# depends on 2 command-line variables
+# ff = amoeba or hippo, a = args for pair_style
+
+if "${ff} == amoeba" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba.prm amoeba.key"
+
+if "${ff} == hippo" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo.prm hippo.key"
+
+if "${ff} == amoeba_direct" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba_direct.prm amoeba_direct.key"
+
+if "${ff} == hippo_direct" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo_direct.prm hippo_direct.key"
+
+if "${ff} == amoeba_opt" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba.prm amoeba_opt.key"
+
+if "${ff} == hippo_opt" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo.prm hippo_opt.key"
+
+
+# turn off bond/angle interactions for now
+
+#bond_style      none
+#angle_style     none
+
+# numeric difference of forces
+
+#compute       nd all pe
+#fix                nd all numdiff ${diff} 1.0e-5 nd
+#variable        dx atom abs(fx+f_nd[1])
+#variable        dy atom abs(fy+f_nd[2])
+#variable        dz atom abs(fz+f_nd[3])
+#compute       rd all reduce max v_dx v_dy v_dz
+
+# setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+dump       1 all custom 1 ${dumpfile} id type x y z fx fy fz &
+#                f_fhal[1] f_fhal[2] f_fhal[3] &
+#                f_fdisp[1] f_fdisp[2] f_fdisp[3] &
+#                f_frepulse[1] f_frepulse[2] f_frepulse[3] &
+#                f_fpolar[1] f_fpolar[2] f_fpolar[3] &
+#                f_fmpole[1] f_fmpole[2] f_fmpole[3] &
+#                f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] &
+#                f_nd[1] f_nd[2] f_nd[3]
+
+dump_modify     1 format float "%15.10g" sort id
+
+compute virial all pressure NULL virial
+
+# thermo output
+
+thermo_style    custom step temp epair ebond eanble etotal press c_virial[*] #c_rd[*]
+thermo_modify   format float "%15.10g"
+
+# 0-step run
+
+run             0
diff --git a/examples/amoeba/in.water_dimer b/examples/amoeba/in.water_dimer
new file mode 100644
index 0000000000..30b5dc71b2
--- /dev/null
+++ b/examples/amoeba/in.water_dimer
@@ -0,0 +1,104 @@
+# test of HIPPO water dimer system
+
+# default cmd-line variable settings
+
+variable      a index ""
+variable      diff index 0
+
+units           real
+atom_style      full
+boundary        s s s
+
+atom_style amoeba
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+read_data       data.${struc}.bonds fix amtype NULL "Tinker Types"
+#read_data       data.watersmall fix amtype NULL "Tinker Types"
+#read_data       data.water_hexamer fix amtype NULL "Tinker Types"
+
+# insure all 1-2,1-3,1-4 are in Tinker neigh list
+
+special_bonds   lj/coul 0.5 0.5 0.5
+
+# force field terms
+# depends on 2 command-line variables
+# ff = amoeba or hippo, a = args for pair_style
+
+if "${ff} == amoeba" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba.prm amoeba.key"
+
+if "${ff} == hippo" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo.prm hippo.key"
+
+if "${ff} == amoeba_direct" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba_direct.prm amoeba_direct.key"
+
+if "${ff} == hippo_direct" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo_direct.prm hippo_direct.key"
+
+if "${ff} == amoeba_opt" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba.prm amoeba_opt.key"
+
+if "${ff} == hippo_opt" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo.prm hippo_opt.key"
+
+
+# turn off bond/angle interactions for now
+
+#bond_style      none
+#angle_style     none
+
+# numeric difference of forces
+
+#compute       nd all pe
+#fix                nd all numdiff ${diff} 1.0e-5 nd
+#variable        dx atom abs(fx+f_nd[1])
+#variable        dy atom abs(fy+f_nd[2])
+#variable        dz atom abs(fz+f_nd[3])
+#compute       rd all reduce max v_dx v_dy v_dz
+
+# setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+dump       1 all custom 1 ${dumpfile} id type fx fy fz & 
+#                f_fhal[1] f_fhal[2] f_fhal[3] &
+#                f_fdisp[1] f_fdisp[2] f_fdisp[3] &
+#                f_frepulse[1] f_frepulse[2] f_frepulse[3] &
+#                f_fpolar[1] f_fpolar[2] f_fpolar[3] &
+#                f_fmpole[1] f_fmpole[2] f_fmpole[3] &
+#                f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] &
+#                f_nd[1] f_nd[2] f_nd[3]
+
+dump_modify     1 format float "%15.10g" sort id
+
+# thermo output
+
+thermo_style    custom step temp epair ebond eangle etotal press #c_rd[*]
+thermo_modify   format float "%15.10g"
+
+# 0-step run
+
+run             0
diff --git a/examples/amoeba/in.water_hexamer b/examples/amoeba/in.water_hexamer
new file mode 100644
index 0000000000..580b8a6849
--- /dev/null
+++ b/examples/amoeba/in.water_hexamer
@@ -0,0 +1,103 @@
+# test of HIPPO water dimer system
+
+# default cmd-line variable settings
+
+variable      a index ""
+variable      diff index 0
+
+units           real
+atom_style      full
+boundary        s s s
+
+atom_style amoeba
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+bond_style      harmonic
+angle_style     harmonic
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+read_data       data.${struc} fix amtype NULL "Tinker Types"
+#read_data       data.watersmall fix amtype NULL "Tinker Types"
+#read_data       data.water_hexamer fix amtype NULL "Tinker Types"
+
+# insure all 1-2,1-3,1-4 are in Tinker neigh list
+
+special_bonds   lj/coul 0.5 0.5 0.5
+
+# force field terms
+# depends on 2 command-line variables
+# ff = amoeba or hippo, a = args for pair_style
+
+if "${ff} == amoeba" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba.prm amoeba.key"
+
+if "${ff} == hippo" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo.prm hippo.key"
+
+if "${ff} == amoeba_direct" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba_direct.prm amoeba_direct.key"
+
+if "${ff} == hippo_direct" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo_direct.prm hippo_direct.key"
+
+if "${ff} == amoeba_opt" then &
+"pair_style      amoeba $a" &
+"pair_coeff      * * amoeba.prm amoeba_opt.key"
+
+if "${ff} == hippo_opt" then &
+"pair_style      hippo $a" &
+"pair_coeff      * * hippo.prm hippo_opt.key"
+
+
+# turn off bond/angle interactions for now
+
+bond_style      none
+angle_style     none
+
+# numeric difference of forces
+
+#compute       nd all pe
+#fix                nd all numdiff ${diff} 1.0e-5 nd
+#variable        dx atom abs(fx+f_nd[1])
+#variable        dy atom abs(fy+f_nd[2])
+#variable        dz atom abs(fz+f_nd[3])
+#compute       rd all reduce max v_dx v_dy v_dz
+
+# setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+dump       1 all custom 1 ${dumpfile} id type x y z fx fy fz &
+#                f_fhal[1] f_fhal[2] f_fhal[3] &
+#                f_fdisp[1] f_fdisp[2] f_fdisp[3] &
+#                f_frepulse[1] f_frepulse[2] f_frepulse[3] &
+#                f_fpolar[1] f_fpolar[2] f_fpolar[3] &
+#                f_fmpole[1] f_fmpole[2] f_fmpole[3] &
+#                f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] &
+#                f_nd[1] f_nd[2] f_nd[3]
+
+dump_modify     1 format float "%15.10g" sort id
+
+# thermo output
+
+thermo_style    custom step temp epair emol etotal press #c_rd[*]
+thermo_modify   format float "%15.10g"
+
+# 0-step run
+
+run             0
diff --git a/examples/amoeba/ubiquitin.xyz b/examples/amoeba/ubiquitin.xyz
new file mode 100644
index 0000000000..95b82e9793
--- /dev/null
+++ b/examples/amoeba/ubiquitin.xyz
@@ -0,0 +1,9738 @@
+  9737  UBIQUITIN  (AMOEBA PROTEIN + 2835 WATERS)
+     1  N      9.963103    5.604761    0.008413   234     2     5     6     7
+     2  CA     9.595854    5.616857   -1.387669     8     1     3     8     9
+     3  C      8.190092    6.079015   -1.537478     9     2     4    20
+     4  O      7.228002    5.276741   -1.343729    11     3
+     5  H      9.248539    5.324856    0.671238   235     1
+     6  H     10.310756    6.543175    0.309331   235     1
+     7  H     10.709289    4.952168    0.170763   235     1
+     8  H     10.342605    6.385672   -1.876827    12     2
+     9  C      9.777424    4.134312   -1.928716   178     2    10    13    14
+    10  C      9.485635    3.817581   -3.412559   180     9    11    15    16
+    11  S     10.117567    2.116666   -3.905314   182    10    12
+    12  C      9.214556    1.102048   -2.698793   183    11    17    18    19
+    13  H      8.995937    3.481218   -1.313618   179     9
+    14  H     10.813555    3.756529   -1.729292   179     9
+    15  H     10.074410    4.479912   -4.109344   181    10
+    16  H      8.425285    3.844015   -3.623677   181    10
+    17  H      9.476005    1.466410   -1.683717   184    12
+    18  H      9.531462    0.065851   -2.728696   184    12
+    19  H      8.157703    1.221346   -2.837348   184    12
+    20  N      8.075651    7.407997   -1.589694     7     3    21    24
+    21  CA     6.846787    8.085212   -1.711474     8    20    22    25    26
+    22  C      6.189365    7.484141   -3.005186     9    21    23    37
+    23  O      6.734597    7.675309   -4.068223    11    22
+    24  HN     8.951370    7.929371   -1.808185    10    20
+    25  H      6.170991    7.786742   -0.821099    12    21
+    26  C      7.045430    9.684350   -1.731240   170    21    27    31    32
+    27  C      5.783147   10.543682   -1.755861   172    26    28    33    34
+    28  C      4.878227   10.489051   -3.011941   174    27    29    30
+    29  O      5.100354   11.293553   -3.954911   175    28
+    30  N      3.787647    9.697542   -2.965312   176    28    35    36
+    31  H      7.774130    9.919050   -2.476360   171    26
+    32  H      7.651586   10.027873   -0.831299   171    26
+    33  H      6.211664   11.592747   -1.874653   173    27
+    34  H      5.241990   10.447103   -0.794638   173    27
+    35  HN     3.649816    9.134508   -2.112027   177    30
+    36  HN     3.185263    9.534971   -3.811678   177    30
+    37  N      5.036494    6.768214   -2.882880     7    22    38    41
+    38  CA     4.174197    6.305367   -3.990075     8    37    39    42    43
+    39  C      2.728098    6.643573   -3.679890     9    38    40    56
+    40  O      2.485580    7.278505   -2.662964    11    39
+    41  HN     4.569007    6.922928   -2.037115    10    37
+    42  H      4.411152    6.930990   -4.873795    12    38
+    43  C      4.308955    4.772244   -4.223706    25    38    44    45    47
+    44  C      3.611944    3.837131   -3.115456    29    43    46    48    49
+    45  C      5.819814    4.327532   -4.394409    27    43    50    51    52
+    46  C      3.741844    2.375632   -3.462760    31    44    53    54    55
+    47  H      3.791883    4.511448   -5.208449    26    43
+    48  H      2.547744    4.084411   -3.073934    30    44
+    49  H      4.014866    4.138283   -2.115089    30    44
+    50  H      6.389594    4.495961   -3.449963    28    45
+    51  H      6.367709    4.976173   -5.128547    28    45
+    52  H      5.908880    3.195479   -4.756566    28    45
+    53  H      3.393827    2.185310   -4.536109    32    46
+    54  H      3.102312    1.694874   -2.887955    32    46
+    55  H      4.760146    2.000072   -3.426085    32    46
+    56  N      1.684147    6.367185   -4.575190     7    39    57    60
+    57  CA     0.304736    6.655628   -4.231748     8    56    58    61    62
+    58  C     -0.626185    5.414986   -4.519968     9    57    59    76
+    59  O     -0.188430    4.481000   -5.239972    11    58
+    60  HN     1.811341    5.682101   -5.345446    10    56
+    61  H      0.263980    6.686032   -3.118862    12    57
+    62  C     -0.297187    7.876289   -4.967331    64    57    63    69    70
+    63  C      0.656467    9.081574   -5.199077    66    62    64    65
+    64  C      1.564880    9.231158   -6.344247    67    63    66    71
+    65  C      0.518242   10.180719   -4.311011    67    63    67    72
+    66  C      2.254905   10.428397   -6.564398    69    64    68    73
+    67  C      1.266077   11.295338   -4.552651    69    65    68    74
+    68  C      2.142006   11.455092   -5.583064    71    66    67    75
+    69  H     -1.140556    8.280905   -4.296048    65    62
+    70  H     -0.810414    7.566064   -5.884866    65    62
+    71  H      1.670266    8.406033   -7.077975    68    64
+    72  H     -0.165699   10.178758   -3.490791    68    65
+    73  H      2.904650   10.539850   -7.451626    70    66
+    74  H      1.204400   12.095766   -3.710976    70    67
+    75  H      2.760015   12.463610   -5.750178    72    68
+    76  N     -1.919463    5.547799   -4.105657     7    58    77    80
+    77  CA    -3.045010    4.631011   -4.380927     8    76    78    81    82
+    78  C     -4.206191    5.442932   -4.923986     9    77    79    92
+    79  O     -4.727895    6.299647   -4.174539    11    78
+    80  HN    -2.189033    6.454364   -3.576690    10    76
+    81  H     -2.684685    3.831124   -5.207150    12    77
+    82  C     -3.444418    3.799031   -3.130661    15    77    83    84    85
+    83  C     -4.638073    2.796605   -3.426800    17    82    86    87    88
+    84  C     -2.172636    3.025555   -2.692910    17    82    89    90    91
+    85  H     -3.669812    4.518348   -2.290701    16    82
+    86  H     -4.428840    2.137544   -4.376863    18    83
+    87  H     -5.534299    3.436652   -3.543248    18    83
+    88  H     -4.789185    2.176325   -2.494354    18    83
+    89  H     -1.667617    3.522055   -1.846039    18    84
+    90  H     -1.416445    2.861139   -3.471806    18    84
+    91  H     -2.413054    1.986644   -2.328475    18    84
+    92  N     -4.550673    5.196731   -6.274871     7    78    93    96
+    93  CA    -5.820881    5.714130   -6.792896     8    92    94    97    98
+    94  C     -6.901797    4.657281   -6.559257     9    93    95   114
+    95  O     -6.707326    3.538748   -6.976520    11    94
+    96  HN    -4.247417    4.330282   -6.731623    10    92
+    97  H     -6.018895    6.628095   -6.157881    12    93
+    98  C     -5.786797    6.030910   -8.386430   185    93    99   103   104
+    99  C     -7.031253    6.879587   -8.916479   187    98   100   105   106
+   100  C     -6.946629    7.328107  -10.409836   189    99   101   107   108
+   101  C     -6.782582    6.224048  -11.537592   191   100   102   109   110
+   102  N     -6.791739    6.775547  -12.918869   193   101   111   112   113
+   103  H     -5.650656    5.119864   -8.896094   186    98
+   104  H     -4.894535    6.632893   -8.720825   186    98
+   105  H     -7.188700    7.743879   -8.218707   188    99
+   106  H     -7.899583    6.225721   -8.760371   188    99
+   107  H     -5.985957    7.986594  -10.510771   190   100
+   108  H     -7.792216    7.961266  -10.639952   190   100
+   109  H     -7.448325    5.332480  -11.448147   192   101
+   110  H     -5.800269    5.666745  -11.336805   192   101
+   111  HN    -5.991776    7.279636  -13.178670   194   102
+   112  HN    -7.621495    7.404931  -13.058222   194   102
+   113  HN    -6.983504    6.085979  -13.693073   194   102
+   114  N     -8.069363    5.037776   -5.939754     7    94   115   118
+   115  CA    -9.334342    4.259320   -5.870215    33   114   116   119   120
+   116  C    -10.106400    4.390027   -7.235984     9   115   117   128
+   117  O     -9.678872    5.138872   -8.064541    11   116
+   118  HN    -8.065341    5.988423   -5.484094    10   114
+   119  H     -9.057846    3.167719   -5.835950    12   115
+   120  C    -10.266512    4.660993   -4.660344    38   115   121   122   123
+   121  OH   -10.534149    6.114601   -4.706758    42   120   124
+   122  C     -9.745157    4.269631   -3.191928    40   120   125   126   127
+   123  H    -11.263017    4.131676   -4.781723    39   120
+   124  HO    -9.713871    6.599029   -4.391676    43   121
+   125  H     -9.116723    4.972749   -2.508566    41   122
+   126  H     -9.168034    3.361328   -3.330127    41   122
+   127  H    -10.522836    3.973872   -2.499829    41   122
+   128  N    -11.233860    3.687218   -7.306137     7   116   129   132
+   129  CA   -12.200193    3.653311   -8.374575     8   128   130   133   134
+   130  C    -13.220650    4.788154   -8.169599     9   129   131   147
+   131  O    -13.737841    5.372844   -9.165473    11   130
+   132  HN   -11.460538    2.988105   -6.540266    10   128
+   133  H    -11.637688    3.949136   -9.406377    12   129
+   134  C    -12.914543    2.186268   -8.423705    19   129   135   138   139
+   135  C    -12.050888    0.859767   -8.189045    21   134   136   137   140
+   136  C    -12.754212   -0.443223   -8.481524    23   135   141   142   143
+   137  C    -10.761720    0.854864   -8.962914    23   135   144   145   146
+   138  H    -13.378342    2.203311   -9.441391    20   134
+   139  H    -13.731396    2.273518   -7.697910    20   134
+   140  H    -11.784384    0.837730   -7.097584    22   135
+   141  H    -12.178199   -1.386252   -8.511713    24   136
+   142  H    -13.030296   -0.361584   -9.541647    24   136
+   143  H    -13.665537   -0.574300   -7.888432    24   136
+   144  H    -10.907312    0.853311  -10.020395    24   137
+   145  H    -10.166450   -0.087962   -8.625340    24   137
+   146  H    -10.131655    1.808766   -8.717686    24   137
+   147  N    -13.463568    5.196109   -6.936262     7   130   148   151
+   148  CA   -14.321525    6.337206   -6.640073    33   147   149   152   153
+   149  C    -13.602436    7.749411   -6.813046     9   148   150   161
+   150  O    -14.285287    8.753093   -7.068264    11   149
+   151  HN   -13.224563    4.686522   -6.108713    10   147
+   152  H    -15.116925    6.447123   -7.471724    12   148
+   153  C    -15.130805    6.126006   -5.300665    38   148   154   155   156
+   154  OH   -14.245708    5.884444   -4.246742    42   153   157
+   155  C    -16.085304    4.854769   -5.370470    40   153   158   159   160
+   156  H    -15.668029    7.073411   -5.139360    39   153
+   157  HO   -13.863528    6.745981   -4.031876    43   154
+   158  H    -16.931480    4.985645   -6.114646    41   155
+   159  H    -16.633409    4.776539   -4.392875    41   155
+   160  H    -15.447009    3.996959   -5.527187    41   155
+   161  N    -12.255780    7.804163   -6.773987     1   149   162   165
+   162  CA   -11.475822    9.029360   -6.961862     2   161   163   166   167
+   163  C    -10.482668    9.429993   -5.875126     3   162   164   168
+   164  O     -9.615012   10.212498   -6.150085     5   163
+   165  HN   -11.791631    6.946169   -6.476230     4   161
+   166  H    -10.849439    8.869550   -7.825758     6   162
+   167  H    -12.070294    9.912283   -7.089554     6   162
+   168  N    -10.710240    8.937450   -4.551265     7   163   169   172
+   169  CA    -9.795182    9.275190   -3.486218     8   168   170   173   174
+   170  C     -8.432503    8.733444   -3.903900     9   169   171   190
+   171  O     -8.256860    7.497941   -4.141932    11   170
+   172  HN   -11.613017    8.458729   -4.378865    10   168
+   173  H     -9.758201   10.415786   -3.586213    12   169
+   174  C    -10.207682    8.847560   -2.068515   185   169   175   179   180
+   175  C     -9.468868    9.640494   -0.969458   187   174   176   181   182
+   176  C     -9.960726   11.106750   -0.880514   189   175   177   183   184
+   177  C     -8.996147   11.882980    0.056845   191   176   178   185   186
+   178  N     -9.422979   13.246330    0.389189   193   177   187   188   189
+   179  H    -10.025076    7.711214   -1.993654   186   174
+   180  H    -11.260829    8.969143   -1.909413   186   174
+   181  H     -8.357381    9.561485   -1.037070   188   175
+   182  H     -9.831062    9.156523    0.052119   188   175
+   183  H    -10.951565   11.152527   -0.421834   190   176
+   184  H    -10.025528   11.645570   -1.861235   190   176
+   185  H     -7.996392   12.007902   -0.493686   192   177
+   186  H     -8.903714   11.241749    1.019391   192   177
+   187  HN    -9.372439   13.931515   -0.356496   194   178
+   188  HN    -8.869279   13.642636    1.216690   194   178
+   189  HN   -10.417962   13.346471    0.725918   194   178
+   190  N     -7.417712    9.626751   -3.887457     7   170   191   194
+   191  CA    -6.048686    9.319758   -4.265281    33   190   192   195   196
+   192  C     -5.195256    9.655954   -3.012996     9   191   193   204
+   193  O     -5.383682   10.790154   -2.469855    11   192
+   194  HN    -7.536192   10.638944   -3.603417    10   190
+   195  H     -5.899497    8.237555   -4.489940    12   191
+   196  C     -5.632346   10.139153   -5.558621    38   191   197   198   199
+   197  OH    -6.651850    9.845307   -6.610520    42   196   200
+   198  C     -4.307909    9.733791   -6.252541    40   196   201   202   203
+   199  H     -5.546957   11.240303   -5.391676    39   196
+   200  HO    -7.479446   10.239776   -6.352124    43   197
+   201  H     -4.057722   10.346459   -7.141293    41   198
+   202  H     -4.216816    8.651918   -6.414903    41   198
+   203  H     -3.513698    9.947681   -5.542599    41   198
+   204  N     -4.487761    8.698281   -2.479508     7   192   205   208
+   205  CA    -3.941682    8.719222   -1.101838     8   204   206   209   210
+   206  C     -2.471661    8.338585   -1.186861     9   205   207   223
+   207  O     -2.098577    7.337481   -1.795680    11   206
+   208  HN    -4.371107    7.734334   -2.775858    10   204
+   209  H     -3.985516    9.750968   -0.737465    12   205
+   210  C     -4.697768    7.852820   -0.064484    25   205   211   212   214
+   211  C     -4.708913    6.295035   -0.438982    29   210   213   215   216
+   212  C     -6.123205    8.316839    0.212195    27   210   217   218   219
+   213  C     -5.620903    5.382941    0.512646    31   211   220   221   222
+   214  H     -4.057362    7.911400    0.860642    26   210
+   215  H     -3.677285    5.838816   -0.381317    30   211
+   216  H     -5.097879    6.136516   -1.456773    30   211
+   217  H     -6.958332    8.061232   -0.486042    28   212
+   218  H     -6.120750    9.492014    0.254246    28   212
+   219  H     -6.463653    8.052122    1.235972    28   212
+   220  H     -6.708420    5.577546    0.309314    32   213
+   221  H     -5.353714    5.729677    1.560568    32   213
+   222  H     -5.449967    4.323238    0.397743    32   213
+   223  N     -1.597496    9.147378   -0.364603     7   206   224   227
+   224  CA    -0.135695    9.298656   -0.268971    33   223   225   228   229
+   225  C      0.407838    8.259131    0.762984     9   224   226   237
+   226  O     -0.125678    8.256398    1.864934    11   225
+   227  HN    -2.061490    9.698188    0.341812    10   223
+   228  H      0.291486    9.062300   -1.222284    12   224
+   229  C      0.359683   10.712136    0.203065    38   224   230   231   232
+   230  OH    -0.513535   11.802509   -0.157986    42   229   233
+   231  C      1.661404   11.100111   -0.496546    40   229   234   235   236
+   232  H      0.487415   10.613723    1.289529    39   229
+   233  HO    -0.894682   12.193680    0.613553    43   230
+   234  H      1.924560   12.095482   -0.170163    41   231
+   235  H      1.527624   11.126022   -1.612055    41   231
+   236  H      2.524096   10.406872   -0.273554    41   231
+   237  N      1.458638    7.533911    0.367476     7   225   238   241
+   238  CA     2.250809    6.653110    1.155065     8   237   239   242   243
+   239  C      3.767103    6.967571    0.917085     9   238   240   256
+   240  O      4.150469    7.414883   -0.134304    11   239
+   241  HN     1.800100    7.626011   -0.603649    10   237
+   242  H      1.984132    6.848652    2.199761    12   238
+   243  C      1.985932    5.208560    0.673411    19   238   244   247   248
+   244  C      0.499001    4.775460    0.950638    21   243   245   246   249
+   245  C      0.302449    3.382258    0.307039    23   244   250   251   252
+   246  C      0.318833    4.590905    2.467625    23   244   253   254   255
+   247  H      2.620352    4.479840    1.153057    20   243
+   248  H      2.170192    5.140748   -0.421262    20   243
+   249  H     -0.141837    5.460611    0.448133    22   244
+   250  H     -0.765868    3.158508    0.337643    24   245
+   251  H      0.881511    2.586559    0.876485    24   245
+   252  H      0.635114    3.382961   -0.727832    24   245
+   253  H      0.991181    3.809378    2.860913    24   246
+   254  H     -0.810422    4.305406    2.724253    24   246
+   255  H      0.495432    5.527245    3.085307    24   246
+   256  N      4.493868    6.668739    2.051013     7   239   257   260
+   257  CA     5.977452    6.826187    2.081574     8   256   258   261   262
+   258  C      6.574479    5.473810    2.542943     9   257   259   271
+   259  O      7.539223    5.437653    3.331859    11   258
+   260  HN     4.101906    6.335458    2.916399    10   256
+   261  H      6.354091    6.853748    1.027532    12   257
+   262  C      6.470006    8.005228    2.962480   156   257   263   267   268
+   263  C      6.523156    9.385148    2.265263   158   262   264   269   270
+   264  C      6.660389   10.531119    3.176475   160   263   265   266
+   265  O      7.818717   10.946737    3.494784   161   264
+   266  O      5.641727   11.057335    3.676704   161   264
+   267  H      7.426538    7.872313    3.417016   157   262
+   268  H      5.818378    7.862045    3.841666   157   262
+   269  H      5.562369    9.490953    1.596644   159   263
+   270  H      7.296811    9.382149    1.478494   159   263
+   271  N      6.080956    4.317668    2.172588     7   258   272   275
+   272  CA     6.395184    2.914756    2.360428     8   271   273   276   277
+   273  C      7.756330    2.626277    1.796235     9   272   274   287
+   274  O      8.336336    3.369371    0.946953    11   273
+   275  HN     5.286582    4.431259    1.580017    10   271
+   276  H      6.544551    2.775770    3.450173    12   272
+   277  C      5.254270    2.029334    1.828047    15   272   278   279   280
+   278  C      3.855516    2.115298    2.663831    17   277   281   282   283
+   279  C      4.878513    2.275077    0.297641    17   277   284   285   286
+   280  H      5.659978    0.937168    1.997214    16   277
+   281  H      3.988977    1.632132    3.721066    18   278
+   282  H      3.154094    1.488836    2.202125    18   278
+   283  H      3.518024    3.208135    2.707458    18   278
+   284  H      4.391723    3.244259    0.119355    18   279
+   285  H      4.197460    1.515591   -0.214541    18   279
+   286  H      5.820024    2.281294   -0.232189    18   279
+   287  N      8.439412    1.532076    2.306730     7   273   288   291
+   288  CA     9.766718    1.104522    1.810124     8   287   289   292   293
+   289  C      9.609640   -0.146333    0.921245     9   288   290   302
+   290  O      8.595667   -0.823014    1.060066    11   289
+   291  HN     7.906057    0.817610    2.769235    10   287
+   292  H     10.402589    1.878772    1.340853    12   288
+   293  C     10.623245    0.647963    3.024596   156   288   294   298   299
+   294  C     11.099332    1.681203    4.040791   158   293   295   300   301
+   295  C     12.471923    2.276164    3.591284   160   294   296   297
+   296  O     13.467460    1.635754    4.022756   161   295
+   297  O     12.447093    3.241865    2.732975   161   295
+   298  H     11.464087    0.045385    2.632771   157   293
+   299  H     10.035308   -0.165388    3.606999   157   293
+   300  H     11.283249    1.117646    5.042705   159   294
+   301  H     10.341030    2.493195    4.310498   159   294
+   302  N     10.649425   -0.442448    0.039711    53   289   303   309
+   303  CA    10.721650   -1.691625   -0.719097    54   302   304   306   307
+   304  C     10.688929   -3.019270    0.171469    55   303   305   316
+   305  O     10.136780   -4.017164   -0.258017    56   304
+   306  H      9.824725   -1.703322   -1.331408    57   303
+   307  C     12.047830   -1.730137   -1.583772    58   303   308   310   311
+   308  C     12.438841   -0.254934   -1.430560    60   307   309   312   313
+   309  C     11.880473    0.342410   -0.130781    62   302   308   314   315
+   310  H     11.910217   -2.011767   -2.680814    59   307
+   311  H     12.740874   -2.453727   -1.101295    59   307
+   312  H     12.084519    0.391154   -2.320456    61   308
+   313  H     13.550172   -0.165266   -1.345695    61   308
+   314  H     11.730541    1.403440   -0.268593    63   309
+   315  H     12.568702    0.262680    0.684216    63   309
+   316  N     11.185418   -2.821488    1.401909     7   304   317   320
+   317  CA    11.478487   -3.819995    2.417066    33   316   318   321   322
+   318  C     10.240507   -4.133695    3.340195     9   317   319   327
+   319  O     10.437807   -4.944657    4.272068    11   318
+   320  HN    11.675553   -1.939666    1.629182    10   316
+   321  H     11.715305   -4.763029    1.892686    12   317
+   322  C     12.726302   -3.441835    3.258589    34   317   323   324   325
+   323  OH    12.588509   -2.169159    3.871288    36   322   326
+   324  H     13.594515   -3.465914    2.619460    35   322
+   325  H     12.919669   -4.225010    4.041833    35   322
+   326  HO    11.928461   -2.056942    4.572136    37   323
+   327  N      8.989610   -3.538327    3.147788     7   318   328   331
+   328  CA     7.780090   -3.809839    3.903153     8   327   329   332   333
+   329  C      6.830692   -4.723128    3.182411     9   328   330   339
+   330  O      6.843975   -4.931536    1.971249    11   329
+   331  HN     8.790490   -2.959432    2.207143    10   327
+   332  H      8.112743   -4.402734    4.754275    12   328
+   333  C      7.007696   -2.493713    4.325713   140   328   334   337   338
+   334  C      7.757815   -1.793205    5.421557   142   333   335   336
+   335  O      8.301432   -0.683792    5.213313   143   334
+   336  O      8.105449   -2.430264    6.467845   143   334
+   337  H      6.015719   -2.736995    4.787540   141   333
+   338  H      6.870322   -1.705199    3.554568   141   333
+   339  N      5.911537   -5.420074    3.889645     7   329   340   343
+   340  CA     4.985368   -6.339027    3.207488    33   339   341   344   345
+   341  C      3.791981   -5.460118    2.675447     9   340   342   353
+   342  O      3.602436   -4.262217    3.058351    11   341
+   343  HN     5.945002   -5.355465    4.936544    10   339
+   344  H      5.522096   -6.871961    2.401608    12   340
+   345  C      4.403843   -7.437211    4.151447    38   340   346   347   348
+   346  OH     3.984983   -6.837474    5.417872    42   345   349
+   347  C      5.484751   -8.435266    4.460478    40   345   350   351   352
+   348  H      3.543374   -7.871125    3.610585    39   345
+   349  HO     3.626750   -7.635311    5.866975    43   346
+   350  H      5.852794   -8.923165    3.576288    41   347
+   351  H      5.092476   -9.235700    5.230406    41   347
+   352  H      6.347457   -8.009387    5.033245    41   347
+   353  N      3.001520   -6.091562    1.873663     7   341   354   357
+   354  CA     1.770212   -5.563203    1.356920     8   353   355   358   359
+   355  C      0.721356   -5.331197    2.570590     9   354   356   372
+   356  O     -0.022158   -4.354859    2.639919    11   355
+   357  HN     3.312873   -6.951353    1.400664    10   353
+   358  H      2.050592   -4.577254    0.922928    12   354
+   359  C      1.071972   -6.339450    0.158527    25   354   360   361   363
+   360  C      1.737761   -5.960287   -1.242592    29   359   362   364   365
+   361  C     -0.457848   -6.189077    0.133627    27   359   366   367   368
+   362  C      3.239275   -5.961276   -1.280042    31   360   369   370   371
+   363  H      1.324741   -7.458613    0.269568    26   359
+   364  H      1.479259   -4.859796   -1.271486    30   360
+   365  H      1.361220   -6.531125   -2.132946    30   360
+   366  H     -0.903041   -6.854230   -0.657366    28   361
+   367  H     -0.782418   -5.132849   -0.071473    28   361
+   368  H     -0.922422   -6.573767    1.109124    28   361
+   369  H      3.570026   -6.965706   -1.066579    32   362
+   370  H      3.783014   -5.330759   -0.595789    32   362
+   371  H      3.656696   -5.782972   -2.272787    32   362
+   372  N      0.712989   -6.304521    3.584311     7   355   373   376
+   373  CA     0.052790   -6.261661    4.839148     8   372   374   377   378
+   374  C      0.191347   -4.895606    5.488007     9   373   375   387
+   375  O     -0.836031   -4.209177    5.761481    11   374
+   376  HN     1.234822   -7.176952    3.358561    10   372
+   377  H     -1.022887   -6.329021    4.691721    12   373
+   378  C      0.463881   -7.420468    5.813551   156   373   379   383   384
+   379  C     -0.181732   -7.570702    7.165576   158   378   380   385   386
+   380  C      0.007120   -6.414258    8.102713   160   379   381   382
+   381  O     -0.893307   -5.557057    8.345423   161   380
+   382  O      1.071916   -6.451342    8.739901   161   380
+   383  H      1.565739   -7.379644    5.945185   157   378
+   384  H      0.280894   -8.335875    5.233490   157   378
+   385  H      0.223173   -8.515314    7.648734   159   379
+   386  H     -1.278836   -7.754581    6.974807   159   379
+   387  N      1.506487   -4.494779    5.655260     7   374   388   391
+   388  CA     2.024384   -3.272083    6.150972     8   387   389   392   393
+   389  C      1.585880   -2.044887    5.407014     9   388   390   401
+   390  O      1.072089   -1.054656    5.937784    11   389
+   391  HN     2.247022   -5.169015    5.381363    10   387
+   392  H      1.726295   -3.077017    7.202284    12   388
+   393  C      3.519486   -3.297907    6.249706   150   388   394   397   398
+   394  C      4.110165   -2.209620    7.106417   152   393   395   396
+   395  O      4.558866   -1.206675    6.574355   153   394
+   396  N      3.975447   -2.353795    8.429417   154   394   399   400
+   397  H      3.926527   -3.312701    5.199577   151   393
+   398  H      3.906987   -4.290859    6.729019   151   393
+   399  HN     3.351621   -3.100412    8.835262   155   396
+   400  HN     4.250233   -1.572327    9.095945   155   396
+   401  N      1.646215   -2.106555    3.995169     7   389   402   405
+   402  CA     0.960547   -1.056203    3.144271     8   401   403   406   407
+   403  C     -0.585323   -0.906494    3.471384     9   402   404   417
+   404  O     -1.001272    0.221409    3.639638    11   403
+   405  HN     2.076586   -2.917444    3.633085    10   401
+   406  H      1.398083   -0.037330    3.348893    12   402
+   407  C      1.148406   -1.421290    1.565953    15   402   408   409   410
+   408  C      0.469253   -0.291141    0.677094    17   407   411   412   413
+   409  C      2.652804   -1.432319    1.256255    17   407   414   415   416
+   410  H      0.776571   -2.470203    1.403081    16   407
+   411  H     -0.604778   -0.059927    0.825468    18   408
+   412  H      0.696071   -0.403531   -0.364402    18   408
+   413  H      0.904174    0.691668    0.985463    18   408
+   414  H      2.642691   -1.597766    0.131660    18   409
+   415  H      3.137894   -2.381059    1.586216    18   409
+   416  H      3.298051   -0.632131    1.598249    18   409
+   417  N     -1.305966   -1.988607    3.652565     7   403   418   421
+   418  CA    -2.689415   -1.960736    4.065894     8   417   419   422   423
+   419  C     -2.947986   -1.384388    5.464246     9   418   420   439
+   420  O     -3.956927   -0.687209    5.701440    11   419
+   421  HN    -0.971106   -2.849328    3.302467    10   417
+   422  H     -3.296900   -1.262385    3.382761    12   418
+   423  C     -3.427836   -3.412377    3.961933   185   418   424   428   429
+   424  C     -3.574171   -3.928612    2.505721   187   423   425   430   431
+   425  C     -3.982306   -5.479470    2.370643   189   424   426   432   433
+   426  C     -4.137753   -5.916145    0.907307   191   425   427   434   435
+   427  N     -4.842456   -7.207476    0.671588   193   426   436   437   438
+   428  H     -4.389394   -3.425752    4.550163   186   423
+   429  H     -2.806920   -4.163717    4.552623   186   423
+   430  H     -2.578225   -3.744348    2.022778   188   424
+   431  H     -4.131610   -3.317335    1.794895   188   424
+   432  H     -4.944670   -5.685367    2.884988   190   425
+   433  H     -3.219699   -6.072549    2.922384   190   425
+   434  H     -3.220948   -5.866340    0.240386   192   426
+   435  H     -4.886137   -5.224022    0.371600   192   426
+   436  HN    -4.398637   -8.010724    1.108282   194   427
+   437  HN    -4.689919   -7.536305   -0.283243   194   427
+   438  HN    -5.789366   -7.298894    0.961468   194   427
+   439  N     -1.966539   -1.653932    6.352370     7   419   440   443
+   440  CA    -1.877059   -1.184384    7.700740     8   439   441   444   445
+   441  C     -1.810243    0.352689    7.772527     9   440   442   449
+   442  O     -2.478130    1.012858    8.630055    11   441
+   443  HN    -1.296883   -2.342673    6.065841    10   439
+   444  H     -2.903503   -1.425619    8.306499    12   440
+   445  C     -0.719870   -1.906634    8.460693    13   440   446   447   448
+   446  H     -0.392867   -1.394748    9.399750    14   445
+   447  H      0.201561   -1.700787    7.931161    14   445
+   448  H     -0.824494   -3.016135    8.415257    14   445
+   449  N     -1.014819    0.884949    6.873831     7   441   450   453
+   450  CA    -0.928004    2.359933    6.752150     8   449   451   454   455
+   451  C     -2.242871    3.020975    6.141860     9   450   452   471
+   452  O     -2.667293    4.165871    6.497798    11   451
+   453  HN    -0.255487    0.266534    6.475305    10   449
+   454  H     -0.709751    2.767594    7.790539    12   450
+   455  C      0.185451    2.818592    5.731872   185   450   456   460   461
+   456  C      1.718082    2.368933    6.157097   187   455   457   462   463
+   457  C      1.976397    2.630036    7.634372   189   456   458   464   465
+   458  C      3.272626    1.811866    8.042755   191   457   459   466   467
+   459  N      3.783277    2.119562    9.341763   193   458   468   469   470
+   460  H      0.173809    4.017727    5.824418   186   455
+   461  H     -0.110843    2.644975    4.655738   186   455
+   462  H      2.436177    2.906087    5.459782   188   456
+   463  H      1.767963    1.228903    6.013437   188   456
+   464  H      1.214734    2.413689    8.372810   190   457
+   465  H      2.023085    3.725792    7.759055   190   457
+   466  H      4.113891    1.884123    7.336520   192   458
+   467  H      2.915132    0.727469    8.065927   192   458
+   468  HN     3.879659    1.332383    9.938486   194   459
+   469  HN     3.292027    2.768104    9.893226   194   459
+   470  HN     4.657654    2.620898    9.415395   194   459
+   471  N     -2.951323    2.325118    5.282730     7   451   472   475
+   472  CA    -4.325905    2.722744    4.841568     8   471   473   476   477
+   473  C     -5.448579    2.576087    5.910067     9   472   474   490
+   474  O     -6.209518    3.521045    6.095847    11   473
+   475  HN    -2.521898    1.551084    4.791650    10   471
+   476  H     -4.313051    3.829830    4.708638    12   472
+   477  C     -4.631289    2.056947    3.491556    25   472   478   479   481
+   478  C     -3.597982    2.356462    2.341899    29   477   480   482   483
+   479  C     -6.057287    2.415036    2.978562    27   477   484   485   486
+   480  C     -3.795503    1.412901    1.156511    31   478   487   488   489
+   481  H     -4.671054    0.937191    3.752299    26   477
+   482  H     -2.607674    2.121882    2.680974    30   478
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+   733  H      0.900203   -0.869990   -9.442890    68   726
+   734  H      4.058655   -3.780788  -10.525233    68   727
+   735  H      2.406689    0.963664  -10.402987    70   728
+   736  H      5.227337   -2.093738  -11.483853    70   729
+   737  H      4.613135    0.382875  -11.414402    72   730
+   738  N     -0.469213   -3.209862  -12.373989     7   720   739   742
+   739  CA    -0.546701   -3.542255  -13.816781     8   738   740   743   744
+   740  C     -1.166423   -4.938647  -14.104553     9   739   741   748
+   741  O     -0.706356   -5.741630  -14.896149    11   740
+   742  HN    -0.983659   -2.328002  -12.034153    10   738
+   743  H     -1.328286   -2.810564  -14.197792    12   739
+   744  C      0.847710   -3.453814  -14.522754    13   739   745   746   747
+   745  H      1.557524   -2.617362  -14.253614    14   744
+   746  H      0.737328   -3.373371  -15.641978    14   744
+   747  H      1.440476   -4.334496  -14.238884    14   744
+   748  N     -2.318816   -5.128826  -13.446057     1   740   749   752
+   749  CA    -3.143886   -6.311856  -13.378529     2   748   750   753   754
+   750  C     -2.861305   -7.249269  -12.148953     3   749   751   755
+   751  O     -3.693124   -8.018797  -11.770725     5   750
+   752  HN    -2.759876   -4.364139  -12.830293     4   748
+   753  H     -4.238045   -6.105454  -13.271863     6   749
+   754  H     -3.058170   -6.943948  -14.307195     6   749
+   755  N     -1.585886   -7.303614  -11.606121     7   750   756   759
+   756  CA    -1.141926   -8.330961  -10.575659     8   755   757   760   761
+   757  C     -1.714720   -8.146916   -9.185538     9   756   758   777
+   758  O     -1.663641   -7.016934   -8.671236    11   757
+   759  HN    -0.991604   -6.486688  -11.627949    10   755
+   760  H     -1.432507   -9.342075  -10.930403    12   756
+   761  C      0.441949   -8.242663  -10.513047   185   756   762   766   767
+   762  C      1.115895   -8.804397  -11.798957   187   761   763   768   769
+   763  C      2.659392   -8.559556  -11.862927   189   762   764   770   771
+   764  C      3.525297   -9.477008  -11.044076   191   763   765   772   773
+   765  N      4.928913   -9.126450  -11.049928   193   764   774   775   776
+   766  H      0.930008   -8.793558   -9.704840   186   761
+   767  H      0.820281   -7.154573  -10.383627   186   761
+   768  H      0.726808   -8.346899  -12.740661   188   762
+   769  H      0.816642   -9.905594  -11.898832   188   762
+   770  H      2.766554   -7.492314  -11.630235   190   763
+   771  H      2.990272   -8.709413  -12.938787   190   763
+   772  H      3.480243  -10.547229  -11.281436   192   764
+   773  H      3.142144   -9.394311   -9.993141   192   764
+   774  HN     5.380243   -9.145878  -11.941964   194   765
+   775  HN     5.445854   -9.749951  -10.436478   194   765
+   776  HN     5.117208   -8.202842  -10.744769   194   765
+   777  N     -2.261410   -9.249088   -8.588259     7   757   778   781
+   778  CA    -2.615396   -9.233499   -7.225533     8   777   779   782   783
+   779  C     -1.335567   -8.948793   -6.438233     9   778   780   794
+   780  O     -0.279868   -9.480653   -6.690356    11   779
+   781  HN    -2.255352  -10.169786   -9.074177    10   777
+   782  H     -3.334713   -8.420685   -7.023961    12   778
+   783  C     -3.251131  -10.563774   -6.767452   170   778   784   788   789
+   784  C     -4.535149  -10.474262   -6.008036   172   783   785   790   791
+   785  C     -4.398618   -9.939824   -4.513090   174   784   786   787
+   786  O     -5.077126   -8.969050   -4.171499   175   785
+   787  N     -3.545204  -10.582628   -3.678241   176   785   792   793
+   788  H     -2.536808  -11.208918   -6.196239   171   783
+   789  H     -3.428126  -11.121298   -7.678818   171   783
+   790  H     -4.970296  -11.490264   -5.897297   173   784
+   791  H     -5.221487   -9.801148   -6.555491   173   784
+   792  HN    -3.257694  -11.568395   -3.807768   177   787
+   793  HN    -3.345020  -10.122941   -2.746863   177   787
+   794  N     -1.450039   -8.014788   -5.496898     7   779   795   798
+   795  CA    -0.421843   -7.645217   -4.599782     8   794   796   799   800
+   796  C     -0.664467   -8.314648   -3.266854     9   795   797   813
+   797  O     -1.615751   -8.129338   -2.521866    11   796
+   798  HN    -2.373522   -7.541372   -5.361698    10   794
+   799  H      0.525104   -7.914594   -5.012102    12   795
+   800  C     -0.361457   -6.082978   -4.502645    19   795   801   804   805
+   801  C      0.013954   -5.455430   -5.851982    21   800   802   803   806
+   802  C      0.049019   -3.957376   -5.617040    23   801   807   808   809
+   803  C      1.428022   -5.979157   -6.227374    23   801   810   811   812
+   804  H      0.435555   -5.929917   -3.703749    20   800
+   805  H     -1.370222   -5.613724   -4.112042    20   800
+   806  H     -0.783872   -5.696630   -6.601592    22   801
+   807  H     -0.918682   -3.670337   -5.057847    24   802
+   808  H     -0.051016   -3.481788   -6.645675    24   802
+   809  H      0.927863   -3.578685   -5.148034    24   802
+   810  H      1.304895   -7.011135   -6.510945    24   803
+   811  H      2.256941   -6.075607   -5.425529    24   803
+   812  H      1.836340   -5.473788   -7.076509    24   803
+   813  N      0.008587   -9.534155   -3.176981     7   796   814   817
+   814  CA    -0.164006  -10.610017   -2.276861     8   813   815   818   819
+   815  C      0.455793  -10.123372   -0.937523     9   814   816   828
+   816  O      1.609433   -9.732719   -0.855349    11   815
+   817  HN     0.661532   -9.822276   -3.993714    10   813
+   818  H     -1.244755  -10.767542   -2.035039    12   814
+   819  C      0.574437  -11.905679   -2.866050   156   814   820   824   825
+   820  C      0.334302  -13.196441   -2.052243   158   819   821   826   827
+   821  C      0.695999  -13.209957   -0.547494   160   820   822   823
+   822  O     -0.264686  -13.183024    0.298109   161   821
+   823  O      1.910632  -13.459361   -0.183932   161   821
+   824  H      1.710862  -11.775851   -2.827976   157   819
+   825  H      0.358791  -11.917380   -3.993445   157   819
+   826  H      0.882365  -13.997962   -2.620937   159   820
+   827  H     -0.759904  -13.530227   -2.138213   159   820
+   828  N     -0.357453  -10.118381    0.156881     7   815   829   832
+   829  CA    -0.126858   -9.579761    1.459753     8   828   830   833   834
+   830  C      1.210865   -9.885856    2.201894     9   829   831   840
+   831  O      1.578355   -9.098965    3.087348    11   830
+   832  HN    -1.314386  -10.278297   -0.048400    10   828
+   833  H     -0.027285   -8.417312    1.375403    12   829
+   834  C     -1.323443   -9.874534    2.428279   140   829   835   838   839
+   835  C     -2.796658   -9.594191    2.040205   142   834   836   837
+   836  O     -3.598938   -8.858694    2.747148   143   835
+   837  O     -3.069275   -9.875155    0.835441   143   835
+   838  H     -1.081085   -9.350501    3.331576   141   834
+   839  H     -1.329114  -10.904878    2.757681   141   834
+   840  N      1.774130  -11.086092    1.992881     1   830   841   844
+   841  CA     2.994120  -11.545091    2.708587     2   840   842   845   846
+   842  C      4.377665  -11.351494    1.943197     3   841   843   847
+   843  O      5.433148  -11.274449    2.624196     5   842
+   844  HN     1.231410  -11.794245    1.490134     4   840
+   845  H      3.087086  -10.934376    3.717487     6   841
+   846  H      2.994182  -12.632411    2.994368     6   841
+   847  N      4.334836  -11.180015    0.643592     7   842   848   851
+   848  CA     5.298784  -10.617673   -0.256284     8   847   849   852   853
+   849  C      5.545436   -9.161422    0.121481     9   848   850   871
+   850  O      4.681756   -8.523001    0.675460    11   849
+   851  HN     3.389098  -11.194600    0.224796    10   847
+   852  H      6.302556  -11.051188   -0.027697    12   848
+   853  C      4.842303  -10.729803   -1.752153   205   848   854   860   861
+   854  C      4.713323  -12.135756   -2.446341   207   853   855   862   863
+   855  C      5.630639  -13.213151   -1.906582   209   854   856   864   865
+   856  N      5.284941  -13.736409   -0.601898   211   855   857   866
+   857  C      6.075566  -13.904284    0.492928   213   856   858   859
+   858  N      7.378324  -13.682239    0.392183   214   857   867   868
+   859  N      5.537046  -14.223213    1.666359   214   857   869   870
+   860  H      5.533031  -10.123030   -2.400529   206   853
+   861  H      3.921522  -10.207566   -1.834451   206   853
+   862  H      4.892154  -12.013932   -3.582693   208   854
+   863  H      3.646766  -12.426728   -2.380513   208   854
+   864  H      6.696275  -12.970967   -1.977244   210   855
+   865  H      5.489916  -14.113101   -2.629388   210   855
+   866  HN     4.272537  -13.863270   -0.494816   212   856
+   867  HN     7.985377  -13.700052   -0.424821   215   858
+   868  HN     7.940470  -13.667672    1.245648   215   858
+   869  HN     4.531855  -14.502228    1.787659   215   859
+   870  HN     6.101298  -14.389973    2.557369   215   859
+   871  N      6.795959   -8.709417   -0.229618     7   849   872   875
+   872  CA     7.151484   -7.314826   -0.044504    33   871   873   876   877
+   873  C      6.772152   -6.618863   -1.344791     9   872   874   885
+   874  O      6.491580   -7.195037   -2.353138    11   873
+   875  HN     7.318576   -9.171415   -1.002843    10   871
+   876  H      6.525833   -6.859535    0.829338    12   872
+   877  C      8.635451   -7.121669    0.159249    38   872   878   879   880
+   878  OH     9.319110   -7.714935   -0.864105    42   877   881
+   879  C      9.122393   -7.761915    1.542275    40   877   882   883   884
+   880  H      8.861381   -6.006942    0.177513    39   877
+   881  HO    10.194312   -7.422946   -0.650194    43   878
+   882  H     10.121810   -7.432113    1.729501    41   879
+   883  H      9.135396   -8.869565    1.459149    41   879
+   884  H      8.446951   -7.382073    2.362364    41   879
+   885  N      6.963090   -5.264591   -1.254451     7   873   886   889
+   886  CA     6.942143   -4.382454   -2.396821     8   885   887   890   891
+   887  C      8.032255   -4.727919   -3.355290     9   886   888   904
+   888  O      7.874094   -4.700903   -4.606280    11   887
+   889  HN     7.090170   -4.902090   -0.328807    10   885
+   890  H      6.016462   -4.502766   -2.986232    12   886
+   891  C      7.011823   -2.893701   -1.884788    19   886   892   895   896
+   892  C      5.619258   -2.371640   -1.146601    21   891   893   894   897
+   893  C      5.747407   -0.832171   -0.836537    23   892   898   899   900
+   894  C      4.304852   -2.632042   -1.932473    23   892   901   902   903
+   895  H      7.232530   -2.302129   -2.742395    20   891
+   896  H      7.918264   -2.789406   -1.123344    20   891
+   897  H      5.453202   -2.916654   -0.186086    22   892
+   898  H      4.887008   -0.456110   -0.323416    24   893
+   899  H      5.896335   -0.152245   -1.791542    24   893
+   900  H      6.670665   -0.673450   -0.254409    24   893
+   901  H      4.181643   -2.082693   -2.916672    24   894
+   902  H      3.442444   -2.383879   -1.330292    24   894
+   903  H      4.282395   -3.716052   -2.117091    24   894
+   904  N      9.237825   -5.055680   -2.844670     7   887   905   908
+   905  CA    10.327506   -5.326158   -3.751795    33   904   906   909   910
+   906  C     10.299712   -6.687552   -4.448700     9   905   907   915
+   907  O     11.020799   -6.802866   -5.444496    11   906
+   908  HN     9.513335   -4.765910   -1.839355    10   904
+   909  H     10.385954   -4.560168   -4.527939    12   905
+   910  C     11.616785   -5.225390   -2.849555    34   905   911   912   913
+   911  OH    11.681845   -6.184576   -1.811464    36   910   914
+   912  H     11.731770   -4.245308   -2.404822    35   910
+   913  H     12.479811   -5.484003   -3.480128    35   910
+   914  HO    12.247855   -6.858858   -2.142458    37   911
+   915  N      9.390895   -7.583629   -4.036730     7   906   916   919
+   916  CA     8.992160   -8.754252   -4.825764     8   915   917   920   921
+   917  C      8.441950   -8.325775   -6.179531     9   916   918   927
+   918  O      8.453951   -9.076338   -7.106677    11   917
+   919  HN     8.901001   -7.489208   -3.091813    10   915
+   920  H     10.003891   -9.220020   -5.018515    12   916
+   921  C      8.053488   -9.759256   -4.183158   140   916   922   925   926
+   922  C      8.636121  -10.682406   -3.119472   142   921   923   924
+   923  O      8.285666  -10.472382   -1.922177   143   922
+   924  O      9.461725  -11.579888   -3.491527   143   922
+   925  H      7.570077  -10.438277   -4.930342   141   921
+   926  H      7.245571   -9.201184   -3.714526   141   921
+   927  N      7.768214   -7.119718   -6.199610     7   917   928   931
+   928  CA     7.005887   -6.638728   -7.315257     8   927   929   932   933
+   929  C      7.851617   -5.582566   -8.113333     9   928   930   948
+   930  O      7.595614   -5.232955   -9.268020    11   929
+   931  HN     7.640444   -6.594365   -5.349903    10   927
+   932  H      6.951423   -7.445998   -8.104085    12   928
+   933  C      5.604718   -6.020286   -6.971603    73   928   934   941   942
+   934  C      4.808080   -7.258931   -6.484822    75   933   935   936
+   935  C      4.589395   -7.461018   -5.120438    76   934   937   943
+   936  C      4.447069   -8.273894   -7.429155    76   934   938   944
+   937  C      3.784056   -8.535024   -4.755017    78   935   939   945
+   938  C      3.579283   -9.310814   -7.055696    78   936   939   946
+   939  C      3.326057   -9.397762   -5.690539    80   937   938   940
+   940  OH     2.439893  -10.287138   -5.195207    81   939   947
+   941  H      5.141919   -5.567564   -7.921399    74   933
+   942  H      5.606057   -5.151689   -6.311062    74   933
+   943  H      4.944905   -6.731723   -4.350204    77   935
+   944  H      4.660459   -8.167346   -8.489786    77   936
+   945  H      3.457378   -8.750277   -3.665145    79   937
+   946  H      3.267954  -10.081994   -7.761989    79   938
+   947  HO     2.186803  -10.747811   -5.996630    82   940
+   948  N      8.902051   -5.011864   -7.407302     7   929   949   952
+   949  CA     9.703612   -3.896573   -7.971331     8   948   950   953   954
+   950  C      8.854605   -2.738907   -8.339936     9   949   951   962
+   951  O      9.065146   -2.145748   -9.384005    11   950
+   952  HN     9.116746   -5.266463   -6.458188    10   948
+   953  H     10.386108   -3.586461   -7.092001    12   949
+   954  C     10.578732   -4.353776   -9.179322   150   949   955   958   959
+   955  C     11.689249   -3.400850   -9.487746   152   954   956   957
+   956  O     11.683048   -2.729553  -10.505813   153   955
+   957  N     12.685159   -3.379988   -8.534891   154   955   960   961
+   958  H      9.859055   -4.483921  -10.059621   151   954
+   959  H     11.053015   -5.363302   -8.978055   151   954
+   960  HN    12.816952   -4.073113   -7.744033   155   957
+   961  HN    13.500082   -2.669172   -8.653591   155   957
+   962  N      7.961974   -2.346899   -7.450123     7   950   963   966
+   963  CA     7.210073   -1.082393   -7.353242     8   962   964   967   968
+   964  C      8.220074   -0.014005   -6.989916     9   963   965   981
+   965  O      8.976625   -0.122583   -6.038982    11   964
+   966  HN     7.839428   -2.859206   -6.569147    10   962
+   967  H      6.707337   -0.850947   -8.383918    12   963
+   968  C      6.030095   -1.285349   -6.242570    25   963   969   970   972
+   969  C      4.899744   -1.930604   -7.085273    29   968   971   973   974
+   970  C      5.645671   -0.002619   -5.492558    27   968   975   976   977
+   971  C      3.850643   -2.639039   -6.295674    31   969   978   979   980
+   972  H      6.419510   -1.908236   -5.417144    26   968
+   973  H      5.364352   -2.708104   -7.784017    30   969
+   974  H      4.483419   -1.167649   -7.800574    30   969
+   975  H      5.004870   -0.066649   -4.602552    28   970
+   976  H      5.129294    0.689353   -6.215366    28   970
+   977  H      6.560668    0.460605   -5.074466    28   970
+   978  H      3.234235   -1.930388   -5.649940    32   971
+   979  H      4.384891   -3.374819   -5.577049    32   971
+   980  H      3.162458   -3.233503   -6.928627    32   971
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+  1086  C     -5.439579    1.075796  -10.855403   111  1085  1087  1088
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+  1089  C     -5.690995    2.592928  -12.533727   116  1087  1090  1095
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+  1139  C    -13.005610   -1.020901   -2.289793    21  1138  1140  1141  1144
+  1140  C    -13.886801    0.170603   -2.491323    23  1139  1145  1146  1147
+  1141  C    -12.530133   -1.092500   -0.802600    23  1139  1148  1149  1150
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+  1158  C    -13.667631   -9.245528   -0.905442   207  1157  1159  1166  1167
+  1159  C    -12.815857  -10.499980   -0.801429   209  1158  1160  1168  1169
+  1160  N    -11.666913  -10.382988    0.124040   211  1159  1161  1170
+  1161  C    -10.598009  -11.176366    0.312631   213  1160  1162  1163
+  1162  N    -10.307009  -12.288930   -0.364431   214  1161  1171  1172
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+  1164  H    -12.386465   -7.607216   -0.581206   206  1157
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+  1169  H    -13.466079  -11.423733   -0.479836   210  1159
+  1170  HN   -11.512692   -9.382182    0.495625   212  1160
+  1171  HN   -10.805304  -12.650925   -1.216224   215  1162
+  1172  HN    -9.470321  -12.815770   -0.049797   215  1162
+  1173  HN    -9.791948   -9.915404    1.677222   215  1163
+  1174  HN    -8.883682  -11.348748    1.394071   215  1163
+  1175  N    -16.257217   -7.220554   -2.308703     7  1153  1176  1179
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+  1177  C    -17.781416   -8.219845   -0.663951     9  1176  1178  1194
+  1178  O    -17.284390   -9.348310   -0.956865    11  1177
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+  1180  H    -17.779696   -6.166353   -1.252915    12  1176
+  1181  C    -18.748459   -7.363962   -2.843069    19  1176  1182  1185  1186
+  1182  C    -18.849202   -6.260828   -3.989572    21  1181  1183  1184  1187
+  1183  C    -19.614490   -6.870808   -5.148395    23  1182  1188  1189  1190
+  1184  C    -19.500680   -4.982113   -3.494742    23  1182  1191  1192  1193
+  1185  H    -19.731301   -7.397251   -2.283025    20  1181
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+  1187  H    -17.781339   -6.071752   -4.343559    22  1182
+  1188  H    -19.542258   -6.264447   -6.144731    24  1183
+  1189  H    -20.684366   -6.894552   -4.987517    24  1183
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+  1191  H    -19.636746   -4.174795   -4.365113    24  1184
+  1192  H    -18.901688   -4.545004   -2.684455    24  1184
+  1193  H    -20.591982   -5.186371   -3.176857    24  1184
+  1194  N    -18.472240   -7.923944    0.433190     7  1177  1195  1198
+  1195  CA   -18.558377   -8.661913    1.684016     8  1194  1196  1199  1200
+  1196  C    -19.865592   -8.197617    2.423657     9  1195  1197  1218
+  1197  O    -20.225574   -7.007408    2.517047    11  1196
+  1198  HN   -19.018633   -7.045923    0.383040    10  1194
+  1199  H    -18.591712   -9.815151    1.449892    12  1195
+  1200  C    -17.330534   -8.352242    2.590189   205  1195  1201  1207  1208
+  1201  C    -17.197501   -9.255175    3.894695   207  1200  1202  1209  1210
+  1202  C    -15.917138   -8.993799    4.761448   209  1201  1203  1211  1212
+  1203  N    -15.862754   -7.604311    5.340549   211  1202  1204  1213
+  1204  C    -14.953946   -7.213621    6.222257   213  1203  1205  1206
+  1205  N    -13.939504   -7.925565    6.768523   214  1204  1214  1215
+  1206  N    -15.231901   -6.019110    6.758979   214  1204  1216  1217
+  1207  H    -17.334188   -7.257380    2.696147   206  1200
+  1208  H    -16.422266   -8.568012    1.978366   206  1200
+  1209  H    -17.281791  -10.298139    3.520877   208  1201
+  1210  H    -18.121600   -9.053051    4.460330   208  1201
+  1211  H    -14.891329   -9.193895    4.266694   210  1202
+  1212  H    -16.028045   -9.747706    5.563074   210  1202
+  1213  HN   -16.694442   -6.992689    5.266552   212  1203
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diff --git a/examples/amoeba/water_box.xyz b/examples/amoeba/water_box.xyz
new file mode 100644
index 0000000000..0936f51b41
--- /dev/null
+++ b/examples/amoeba/water_box.xyz
@@ -0,0 +1,649 @@
+   648  Water Cubic Box (18.643 Ang, 216 AMOEBA)
+     1  O      8.679662    7.087692   -0.696862     1     2     3
+     2  H      7.809455    6.755792   -0.382259     2     1
+     3  H      8.722232    6.814243   -1.617561     2     1
+     4  O     -0.117313    8.244447    6.837616     1     5     6
+     5  H      0.216892    7.895445    6.050027     2     4
+     6  H      0.444268    7.826013    7.530196     2     4
+     7  O      8.379057   -0.092611    6.814631     1     8     9
+     8  H      9.340423    0.098069    6.734062     2     7
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+   550  O     -3.004292    1.345869    7.236734     1   551   552
+   551  H     -3.715311    0.724731    6.912689     2   550
+   552  H     -3.525684    2.111901    7.538936     2   550
+   553  O      4.901423   -5.547141   -0.119795     1   554   555
+   554  H      5.327550   -5.560969    0.769770     2   553
+   555  H      5.447642   -4.930752   -0.617088     2   553
+   556  O     -3.306210    8.469477   -0.495057     1   557   558
+   557  H     -2.836855    9.122642   -1.080706     2   556
+   558  H     -3.311215    8.916887    0.353875     2   556
+   559  O     -6.572180    3.018421   -0.262079     1   560   561
+   560  H     -6.711444    2.659956    0.606460     2   559
+   561  H     -6.040782    2.473886   -0.843542     2   559
+   562  O     -5.429147   -5.967833    5.177682     1   563   564
+   563  H     -4.896648   -6.608203    4.692534     2   562
+   564  H     -5.386594   -6.130690    6.117931     2   562
+   565  O      6.054430    7.035601    0.031519     1   566   567
+   566  H      5.939348    7.951184   -0.141094     2   565
+   567  H      5.390949    6.866654    0.702638     2   565
+   568  O     -0.890229   -2.615376   -3.621726     1   569   570
+   569  H     -1.695442   -2.097314   -3.537976     2   568
+   570  H     -0.895128   -2.637531   -4.561712     2   568
+   571  O     -5.446979    0.994907   -2.106714     1   572   573
+   572  H     -4.494883    0.997912   -1.881595     2   571
+   573  H     -5.759736    0.094199   -1.919247     2   571
+   574  O     -7.517688   -4.078340    7.202707     1   575   576
+   575  H     -8.242348   -4.324693    7.729813     2   574
+   576  H     -6.924399   -4.817453    7.269430     2   574
+   577  O     -1.134884    8.628488    2.081069     1   578   579
+   578  H     -1.962897    8.634713    2.554947     2   577
+   579  H     -1.119731    7.882422    1.516003     2   577
+   580  O     -6.288317    8.011683    2.022129     1   581   582
+   581  H     -6.404647    8.858198    1.546109     2   580
+   582  H     -6.669138    7.315199    1.482614     2   580
+   583  O     -6.766934   -4.026505   -8.306645     1   584   585
+   584  H     -6.542552   -4.855702   -8.828363     2   583
+   585  H     -7.743726   -3.954163   -8.170031     2   583
+   586  O      6.895244    7.052113   -3.031289     1   587   588
+   587  H      7.810039    7.265357   -3.330751     2   586
+   588  H      6.666757    7.541675   -2.202178     2   586
+   589  O      8.003260    4.735929   -5.168656     1   590   591
+   590  H      7.233375    4.730204   -5.685772     2   589
+   591  H      8.406708    5.629580   -5.300038     2   589
+   592  O     -5.230160   -6.461196   -4.390836     1   593   594
+   593  H     -5.701559   -7.313756   -4.377348     2   592
+   594  H     -4.855545   -6.327970   -5.273444     2   592
+   595  O     -3.803496   -9.221115    7.305476     1   596   597
+   596  H     -2.934288   -8.877999    7.425047     2   595
+   597  H     -4.416066   -8.566250    7.573191     2   595
+   598  O     -5.990438   -1.574415    3.072521     1   599   600
+   599  H     -5.805447   -1.119293    3.933731     2   598
+   600  H     -6.651651   -0.947206    2.634773     2   598
+   601  O      1.155451    7.138377   -1.178317     1   602   603
+   602  H      0.330359    7.363227   -0.724568     2   601
+   603  H      1.055145    7.478676   -2.100793     2   601
+   604  O     -5.886817    5.150957   -2.997276     1   605   606
+   605  H     -5.191777    4.556623   -2.611465     2   604
+   606  H     -5.401622    6.003350   -3.064194     2   604
+   607  O      2.539927    3.387568    4.976180     1   608   609
+   608  H      1.760904    3.182324    5.589217     2   607
+   609  H      2.841539    4.315465    5.278853     2   607
+   610  O      8.331859   -7.344673   -5.188191     1   611   612
+   611  H      8.424401   -7.586778   -4.198621     2   610
+   612  H      8.911675   -7.764424   -5.823267     2   610
+   613  O     -5.774081    1.315144   -5.304553     1   614   615
+   614  H     -5.222992    1.580336   -6.077077     2   613
+   615  H     -6.219878    2.178441   -5.093360     2   613
+   616  O      6.340084   -4.926064    2.149626     1   617   618
+   617  H      5.639784   -4.766017    2.829591     2   616
+   618  H      6.883511   -5.598794    2.562820     2   616
+   619  O     -2.722394    6.614441   -5.843805     1   620   621
+   620  H     -2.332414    7.251953   -6.403722     2   619
+   621  H     -2.221682    6.596615   -5.034993     2   619
+   622  O     -1.813152    0.712824   -9.048176     1   623   624
+   623  H     -1.763921   -0.271744   -8.916841     2   622
+   624  H     -2.097796    0.860500   -9.970314     2   622
+   625  O      6.146244   -6.879929    8.376712     1   626   627
+   626  H      5.324465   -7.183905    8.841506     2   625
+   627  H      6.642264   -7.749945    8.201756     2   625
+   628  O      2.887544    8.612615    0.453821     1   629   630
+   629  H      2.452117    8.047637   -0.251289     2   628
+   630  H      2.348751    9.285636    0.895642     2   628
+   631  O     -8.475558   -8.180718    6.501232     1   632   633
+   632  H     -8.034310   -8.945692    6.891221     2   631
+   633  H     -8.173606   -8.179435    5.569319     2   631
+   634  O      6.714205   -2.947903    6.551671     1   635   636
+   635  H      7.143284   -2.459194    7.270891     2   634
+   636  H      7.212365   -2.637046    5.791018     2   634
+   637  O      6.445003   -5.462306    5.577966     1   638   639
+   638  H      6.730099   -4.696457    6.073312     2   637
+   639  H      6.099428   -6.099736    6.222859     2   637
+   640  O     -1.818761   -6.080111   -8.805420     1   641   642
+   641  H     -1.644534   -6.777931   -9.477669     2   640
+   642  H     -2.078582   -5.258591   -9.215838     2   640
+   643  O      6.037377    2.950576    2.863541     1   644   645
+   644  H      6.409766    3.757001    2.570754     2   643
+   645  H      5.577033    2.617474    2.090587     2   643
+   646  O     -7.731645    3.337668    3.301121     1   647   648
+   647  H     -8.345957    4.027222    3.589257     2   646
+   648  H     -8.130328    2.845238    2.577949     2   646
diff --git a/examples/amoeba/water_dimer.xyz b/examples/amoeba/water_dimer.xyz
new file mode 100644
index 0000000000..5f2a27cc0b
--- /dev/null
+++ b/examples/amoeba/water_dimer.xyz
@@ -0,0 +1,7 @@
+     6  Schaefer Water Dimer 1
+     1  O     -0.024616   -0.001154   -0.003748     1     2     3
+     2  H     -0.244211   -0.000666    0.933978     2     1
+     3  H      0.932234   -0.000406   -0.008705     2     1
+     4  O     -0.892721    0.000120    2.773674     1     5     6
+     5  H     -1.462996    0.755120    2.933870     2     4
+     6  H     -1.461809   -0.755549    2.934934     2     4
diff --git a/examples/amoeba/water_hexamer.xyz b/examples/amoeba/water_hexamer.xyz
new file mode 100644
index 0000000000..995b27ad70
--- /dev/null
+++ b/examples/amoeba/water_hexamer.xyz
@@ -0,0 +1,19 @@
+    18  TINKER Water Hexamer
+     1  O     -1.502169   -0.191359    1.434927     1     2     3
+     2  H     -0.601054   -0.596972    1.553718     2     1
+     3  H     -2.006698   -0.422327    2.219847     2     1
+     4  O     -1.744575   -0.382348   -1.309144     1     5     6
+     5  H     -1.888941   -0.479653   -0.347624     2     4
+     6  H     -2.516835   -0.766765   -1.733766     2     4
+     7  O     -0.560409    2.017830   -0.121984     1     8     9
+     8  H     -0.947720    1.533567    0.625228     2     7
+     9  H     -0.989831    1.592736   -0.877419     2     7
+    10  O      0.964803   -1.165765    1.439987     1    11    12
+    11  H      0.979557   -1.522041    0.527833     2    10
+    12  H      1.542224   -0.393692    1.344373     2    10
+    13  O      0.974705   -1.401503   -1.335970     1    14    15
+    14  H      0.065161   -1.118951   -1.522886     2    13
+    15  H      1.470709   -0.570933   -1.277710     2    13
+    16  O      2.002280    1.057824   -0.124502     1    17    18
+    17  H      1.141637    1.532266   -0.140121     2    16
+    18  H      2.674716    1.735342   -0.237995     2    16
diff --git a/src/KSPACE/gridcomm.cpp b/src/KSPACE/gridcomm.cpp
index e37555080d..830f1347e4 100644
--- a/src/KSPACE/gridcomm.cpp
+++ b/src/KSPACE/gridcomm.cpp
@@ -17,6 +17,7 @@
 #include "comm.h"
 #include "error.h"
 #include "irregular.h"
+#include "pair.h"
 #include "kspace.h"
 #include "memory.h"
 
@@ -926,31 +927,41 @@ int GridComm::ghost_adjacent_tiled()
    forward comm of my owned cells to other's ghost cells
 ------------------------------------------------------------------------- */
 
-void GridComm::forward_comm_kspace(KSpace *kspace, int nper, int nbyte, int which,
-                                   void *buf1, void *buf2, MPI_Datatype datatype)
+void GridComm::forward_comm(KSpace *kspace, int nper, int nbyte, int which,
+			    void *buf1, void *buf2, MPI_Datatype datatype)
 {
   if (layout == REGULAR)
-    forward_comm_kspace_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);
+    forward_comm_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);
   else
-    forward_comm_kspace_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);
+    forward_comm_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);
+}
+
+void GridComm::forward_comm(Pair *pair, int nper, int nbyte, int which,
+			    void *buf1, void *buf2, MPI_Datatype datatype)
+{
+  if (layout == REGULAR)
+    forward_comm_regular(pair,nper,nbyte,which,buf1,buf2,datatype);
+  else
+    forward_comm_tiled(pair,nper,nbyte,which,buf1,buf2,datatype);
 }
 
 /* ----------------------------------------------------------------------
    forward comm on regular grid of procs via list of swaps with 6 neighbor procs
 ------------------------------------------------------------------------- */
 
+template <class T>
 void GridComm::
-forward_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
-                            void *buf1, void *buf2, MPI_Datatype datatype)
+forward_comm_regular(T *caller, int nper, int /*nbyte*/, int which,
+		     void *buf1, void *buf2, MPI_Datatype datatype)
 {
   int m;
   MPI_Request request;
 
   for (m = 0; m < nswap; m++) {
     if (swap[m].sendproc == me)
-      kspace->pack_forward_grid(which,buf2,swap[m].npack,swap[m].packlist);
+      caller->pack_forward_grid(which,buf2,swap[m].npack,swap[m].packlist);
     else
-      kspace->pack_forward_grid(which,buf1,swap[m].npack,swap[m].packlist);
+      caller->pack_forward_grid(which,buf1,swap[m].npack,swap[m].packlist);
 
     if (swap[m].sendproc != me) {
       if (swap[m].nunpack) MPI_Irecv(buf2,nper*swap[m].nunpack,datatype,
@@ -960,7 +971,7 @@ forward_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
       if (swap[m].nunpack) MPI_Wait(&request,MPI_STATUS_IGNORE);
     }
 
-    kspace->unpack_forward_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist);
+    caller->unpack_forward_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist);
   }
 }
 
@@ -968,9 +979,10 @@ forward_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
    forward comm on tiled grid decomp via Send/Recv lists of each neighbor proc
 ------------------------------------------------------------------------- */
 
+template <class T>
 void GridComm::
-forward_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
-                          void *buf1, void *vbuf2, MPI_Datatype datatype)
+forward_comm_tiled(T *caller, int nper, int nbyte, int which,
+		   void *buf1, void *vbuf2, MPI_Datatype datatype)
 {
   int i,m,offset;
 
@@ -987,15 +999,15 @@ forward_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
   // perform all sends to other procs
 
   for (m = 0; m < nsend; m++) {
-    kspace->pack_forward_grid(which,buf1,send[m].npack,send[m].packlist);
+    caller->pack_forward_grid(which,buf1,send[m].npack,send[m].packlist);
     MPI_Send(buf1,nper*send[m].npack,datatype,send[m].proc,0,gridcomm);
   }
 
   // perform all copies to self
 
   for (m = 0; m < ncopy; m++) {
-    kspace->pack_forward_grid(which,buf1,copy[m].npack,copy[m].packlist);
-    kspace->unpack_forward_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist);
+    caller->pack_forward_grid(which,buf1,copy[m].npack,copy[m].packlist);
+    caller->unpack_forward_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist);
   }
 
   // unpack all received data
@@ -1003,7 +1015,7 @@ forward_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
   for (i = 0; i < nrecv; i++) {
     MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE);
     offset = nper * recv[m].offset * nbyte;
-    kspace->unpack_forward_grid(which,(void *) &buf2[offset],
+    caller->unpack_forward_grid(which,(void *) &buf2[offset],
                                 recv[m].nunpack,recv[m].unpacklist);
   }
 }
@@ -1012,31 +1024,41 @@ forward_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
    reverse comm of my ghost cells to sum to owner cells
 ------------------------------------------------------------------------- */
 
-void GridComm::reverse_comm_kspace(KSpace *kspace, int nper, int nbyte, int which,
-                                    void *buf1, void *buf2, MPI_Datatype datatype)
+void GridComm::reverse_comm(KSpace *kspace, int nper, int nbyte, int which,
+			    void *buf1, void *buf2, MPI_Datatype datatype)
 {
   if (layout == REGULAR)
-    reverse_comm_kspace_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);
+    reverse_comm_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);
   else
-    reverse_comm_kspace_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);
+    reverse_comm_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);
+}
+
+void GridComm::reverse_comm(Pair *pair, int nper, int nbyte, int which,
+			    void *buf1, void *buf2, MPI_Datatype datatype)
+{
+  if (layout == REGULAR)
+    reverse_comm_regular(pair,nper,nbyte,which,buf1,buf2,datatype);
+  else
+    reverse_comm_tiled(pair,nper,nbyte,which,buf1,buf2,datatype);
 }
 
 /* ----------------------------------------------------------------------
    reverse comm on regular grid of procs via list of swaps with 6 neighbor procs
 ------------------------------------------------------------------------- */
 
+template <class T>
 void GridComm::
-reverse_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
-                            void *buf1, void *buf2, MPI_Datatype datatype)
+reverse_comm_regular(T *caller, int nper, int /*nbyte*/, int which,
+		     void *buf1, void *buf2, MPI_Datatype datatype)
 {
   int m;
   MPI_Request request;
 
   for (m = nswap-1; m >= 0; m--) {
     if (swap[m].recvproc == me)
-      kspace->pack_reverse_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist);
+      caller->pack_reverse_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist);
     else
-      kspace->pack_reverse_grid(which,buf1,swap[m].nunpack,swap[m].unpacklist);
+      caller->pack_reverse_grid(which,buf1,swap[m].nunpack,swap[m].unpacklist);
 
     if (swap[m].recvproc != me) {
       if (swap[m].npack) MPI_Irecv(buf2,nper*swap[m].npack,datatype,
@@ -1046,7 +1068,7 @@ reverse_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
       if (swap[m].npack) MPI_Wait(&request,MPI_STATUS_IGNORE);
     }
 
-    kspace->unpack_reverse_grid(which,buf2,swap[m].npack,swap[m].packlist);
+    caller->unpack_reverse_grid(which,buf2,swap[m].npack,swap[m].packlist);
   }
 }
 
@@ -1054,9 +1076,10 @@ reverse_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
    reverse comm on tiled grid decomp via Send/Recv lists of each neighbor proc
 ------------------------------------------------------------------------- */
 
+template <class T>
 void GridComm::
-reverse_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
-                          void *buf1, void *vbuf2, MPI_Datatype datatype)
+reverse_comm_tiled(T *caller, int nper, int nbyte, int which,
+		   void *buf1, void *vbuf2, MPI_Datatype datatype)
 {
   int i,m,offset;
 
@@ -1073,15 +1096,15 @@ reverse_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
   // perform all sends to other procs
 
   for (m = 0; m < nrecv; m++) {
-    kspace->pack_reverse_grid(which,buf1,recv[m].nunpack,recv[m].unpacklist);
+    caller->pack_reverse_grid(which,buf1,recv[m].nunpack,recv[m].unpacklist);
     MPI_Send(buf1,nper*recv[m].nunpack,datatype,recv[m].proc,0,gridcomm);
   }
 
   // perform all copies to self
 
   for (m = 0; m < ncopy; m++) {
-    kspace->pack_reverse_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist);
-    kspace->unpack_reverse_grid(which,buf1,copy[m].npack,copy[m].packlist);
+    caller->pack_reverse_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist);
+    caller->unpack_reverse_grid(which,buf1,copy[m].npack,copy[m].packlist);
   }
 
   // unpack all received data
@@ -1089,7 +1112,7 @@ reverse_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
   for (i = 0; i < nsend; i++) {
     MPI_Waitany(nsend,requests,&m,MPI_STATUS_IGNORE);
     offset = nper * send[m].offset * nbyte;
-    kspace->unpack_reverse_grid(which,(void *) &buf2[offset],
+    caller->unpack_reverse_grid(which,(void *) &buf2[offset],
                                 send[m].npack,send[m].packlist);
   }
 }
diff --git a/src/KSPACE/gridcomm.h b/src/KSPACE/gridcomm.h
index 03379bde99..de674efd9e 100644
--- a/src/KSPACE/gridcomm.h
+++ b/src/KSPACE/gridcomm.h
@@ -27,8 +27,11 @@ class GridComm : protected Pointers {
   virtual ~GridComm();
   void setup(int &, int &);
   int ghost_adjacent();
-  void forward_comm_kspace(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
-  void reverse_comm_kspace(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
+  
+  void forward_comm(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
+  void forward_comm(class Pair *, int, int, int, void *, void *, MPI_Datatype);
+  void reverse_comm(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
+  void reverse_comm(class Pair *, int, int, int, void *, void *, MPI_Datatype);
 
  protected:
   int me, nprocs;
@@ -181,10 +184,14 @@ class GridComm : protected Pointers {
   int ghost_adjacent_regular();
   int ghost_adjacent_tiled();
 
-  void forward_comm_kspace_regular(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
-  void forward_comm_kspace_tiled(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
-  void reverse_comm_kspace_regular(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
-  void reverse_comm_kspace_tiled(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
+  template <class T>
+  void forward_comm_regular(T *, int, int, int, void *, void *, MPI_Datatype);
+  template <class T>
+  void forward_comm_tiled(T *, int, int, int, void *, void *, MPI_Datatype);
+  template <class T>
+  void reverse_comm_regular(T *, int, int, int, void *, void *, MPI_Datatype);
+  template <class T>
+  void reverse_comm_tiled(T *, int, int, int, void *, void *, MPI_Datatype);
 
   virtual void grow_swap();
   void grow_overlap();
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index 368121c815..7b306c7430 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -465,8 +465,8 @@ void MSM::compute(int eflag, int vflag)
   // to fully sum contribution in their 3d grid
 
   current_level = 0;
-  gcall->reverse_comm_kspace(this,1,sizeof(double),REVERSE_RHO,
-                             gcall_buf1,gcall_buf2,MPI_DOUBLE);
+  gcall->reverse_comm(this,1,sizeof(double),REVERSE_RHO,
+		      gcall_buf1,gcall_buf2,MPI_DOUBLE);
 
   // forward communicate charge density values to fill ghost grid points
   // compute direct sum interaction and then restrict to coarser grid
@@ -474,8 +474,8 @@ void MSM::compute(int eflag, int vflag)
   for (int n=0; n<=levels-2; n++) {
     if (!active_flag[n]) continue;
     current_level = n;
-    gc[n]->forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO,
-                               gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+    gc[n]->forward_comm(this,1,sizeof(double),FORWARD_RHO,
+			gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
     direct(n);
     restriction(n);
   }
@@ -487,16 +487,16 @@ void MSM::compute(int eflag, int vflag)
     if (domain->nonperiodic) {
       current_level = levels-1;
       gc[levels-1]->
-        forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO,
-                            gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+        forward_comm(this,1,sizeof(double),FORWARD_RHO,
+		     gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
       direct_top(levels-1);
       gc[levels-1]->
-        reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD,
-                            gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+        reverse_comm(this,1,sizeof(double),REVERSE_AD,
+		     gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
       if (vflag_atom)
         gc[levels-1]->
-          reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
-                              gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+          reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+		       gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
 
     } else {
       // Here using MPI_Allreduce is cheaper than using commgrid
@@ -506,8 +506,8 @@ void MSM::compute(int eflag, int vflag)
       current_level = levels-1;
       if (vflag_atom)
         gc[levels-1]->
-          reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
-                              gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+          reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+		       gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
     }
   }
 
@@ -519,28 +519,28 @@ void MSM::compute(int eflag, int vflag)
     prolongation(n);
 
     current_level = n;
-    gc[n]->reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD,
-                               gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+    gc[n]->reverse_comm(this,1,sizeof(double),REVERSE_AD,
+			gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
 
     // extra per-atom virial communication
 
     if (vflag_atom)
-      gc[n]->reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
-                                 gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+      gc[n]->reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+			  gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
   }
 
   // all procs communicate E-field values
   // to fill ghost cells surrounding their 3d bricks
 
   current_level = 0;
-  gcall->forward_comm_kspace(this,1,sizeof(double),FORWARD_AD,
-                             gcall_buf1,gcall_buf2,MPI_DOUBLE);
+  gcall->forward_comm(this,1,sizeof(double),FORWARD_AD,
+		      gcall_buf1,gcall_buf2,MPI_DOUBLE);
 
   // extra per-atom energy/virial communication
 
   if (vflag_atom)
-    gcall->forward_comm_kspace(this,6,sizeof(double),FORWARD_AD_PERATOM,
-                               gcall_buf1,gcall_buf2,MPI_DOUBLE);
+    gcall->forward_comm(this,6,sizeof(double),FORWARD_AD_PERATOM,
+			gcall_buf1,gcall_buf2,MPI_DOUBLE);
 
   // calculate the force on my particles (interpolation)
 
diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp
index 81a1418fc7..8d53e70374 100644
--- a/src/KSPACE/msm_cg.cpp
+++ b/src/KSPACE/msm_cg.cpp
@@ -160,8 +160,8 @@ void MSMCG::compute(int eflag, int vflag)
   //   to fully sum contribution in their 3d grid
 
   current_level = 0;
-  gcall->reverse_comm_kspace(this,1,sizeof(double),REVERSE_RHO,
-                             gcall_buf1,gcall_buf2,MPI_DOUBLE);
+  gcall->reverse_comm(this,1,sizeof(double),REVERSE_RHO,
+		      gcall_buf1,gcall_buf2,MPI_DOUBLE);
 
   // forward communicate charge density values to fill ghost grid points
   // compute direct sum interaction and then restrict to coarser grid
@@ -169,8 +169,9 @@ void MSMCG::compute(int eflag, int vflag)
   for (n=0; n<=levels-2; n++) {
     if (!active_flag[n]) continue;
     current_level = n;
-    gc[n]->forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO,
-                               gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+    gc[n]->forward_comm(this,1,sizeof(double),FORWARD_RHO,
+			gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+
     direct(n);
     restriction(n);
   }
@@ -182,16 +183,16 @@ void MSMCG::compute(int eflag, int vflag)
     if (domain->nonperiodic) {
       current_level = levels-1;
       gc[levels-1]->
-        forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO,
-                            gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+	forward_comm(this,1,sizeof(double),FORWARD_RHO,
+		     gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
       direct_top(levels-1);
       gc[levels-1]->
-        reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD,
-                            gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+	reverse_comm(this,1,sizeof(double),REVERSE_AD,
+		     gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
       if (vflag_atom)
-        gc[levels-1]->
-          reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
-                              gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+	gc[levels-1]->
+	  reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+		       gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
 
     } else {
       // Here using MPI_Allreduce is cheaper than using commgrid
@@ -200,9 +201,9 @@ void MSMCG::compute(int eflag, int vflag)
       grid_swap_reverse(levels-1,egrid[levels-1]);
       current_level = levels-1;
       if (vflag_atom)
-        gc[levels-1]->
-          reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
-                              gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+	gc[levels-1]->
+	  reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+		       gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
     }
   }
 
@@ -214,28 +215,28 @@ void MSMCG::compute(int eflag, int vflag)
     prolongation(n);
 
     current_level = n;
-    gc[n]->reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD,
-                               gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+    gc[n]->reverse_comm(this,1,sizeof(double),REVERSE_AD,
+			gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
 
     // extra per-atom virial communication
 
     if (vflag_atom)
-      gc[n]->reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
-                                 gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+      gc[n]->reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+			  gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
   }
 
   // all procs communicate E-field values
   // to fill ghost cells surrounding their 3d bricks
 
   current_level = 0;
-  gcall->forward_comm_kspace(this,1,sizeof(double),FORWARD_AD,
-                             gcall_buf1,gcall_buf2,MPI_DOUBLE);
+  gcall->forward_comm(this,1,sizeof(double),FORWARD_AD,
+		      gcall_buf1,gcall_buf2,MPI_DOUBLE);
 
   // extra per-atom energy/virial communication
 
   if (vflag_atom)
-    gcall->forward_comm_kspace(this,6,sizeof(double),FORWARD_AD_PERATOM,
-                               gcall_buf1,gcall_buf2,MPI_DOUBLE);
+    gcall->forward_comm(this,6,sizeof(double),FORWARD_AD_PERATOM,
+			gcall_buf1,gcall_buf2,MPI_DOUBLE);
 
   // calculate the force on my particles (interpolation)
 
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 1c409d5279..82035cfc35 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -638,8 +638,8 @@ void PPPM::compute(int eflag, int vflag)
   //   to fully sum contribution in their 3d bricks
   // remap from 3d decomposition to FFT decomposition
 
-  gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
-                          gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+  gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
   brick2fft();
 
   // compute potential gradient on my FFT grid and
@@ -653,21 +653,21 @@ void PPPM::compute(int eflag, int vflag)
   // to fill ghost cells surrounding their 3d bricks
 
   if (differentiation_flag == 1)
-    gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
-                            gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+    gc->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
+		     gc_buf1,gc_buf2,MPI_FFT_SCALAR);
   else
-    gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
-                            gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+    gc->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
+		     gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   // extra per-atom energy/virial communication
 
   if (evflag_atom) {
     if (differentiation_flag == 1 && vflag_atom)
-      gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
-                              gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+      gc->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
+		       gc_buf1,gc_buf2,MPI_FFT_SCALAR);
     else if (differentiation_flag == 0)
-      gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
-                              gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+      gc->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
+		       gc_buf1,gc_buf2,MPI_FFT_SCALAR);
   }
 
   // calculate the force on my particles
@@ -3119,8 +3119,8 @@ void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag)
   density_brick = density_A_brick;
   density_fft = density_A_fft;
 
-  gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
-                          gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+  gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
   brick2fft();
 
   // group B
@@ -3128,8 +3128,8 @@ void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag)
   density_brick = density_B_brick;
   density_fft = density_B_fft;
 
-  gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
-                          gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+  gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
   brick2fft();
 
   // switch back pointers
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index 825547e573..8a644f01bf 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -177,8 +177,8 @@ void PPPMCG::compute(int eflag, int vflag)
   //   to fully sum contribution in their 3d bricks
   // remap from 3d decomposition to FFT decomposition
 
-  gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
-                          gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+  gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
   brick2fft();
 
   // compute potential gradient on my FFT grid and
@@ -192,21 +192,21 @@ void PPPMCG::compute(int eflag, int vflag)
   // to fill ghost cells surrounding their 3d bricks
 
   if (differentiation_flag == 1)
-    gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
-                            gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+    gc->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
+		     gc_buf1,gc_buf2,MPI_FFT_SCALAR);
   else
-    gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
-                            gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+    gc->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
+		     gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   // extra per-atom energy/virial communication
 
   if (evflag_atom) {
     if (differentiation_flag == 1 && vflag_atom)
-      gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
-                              gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+      gc->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
+		       gc_buf1,gc_buf2,MPI_FFT_SCALAR);
     else if (differentiation_flag == 0)
-      gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
-                              gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+      gc->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
+		       gc_buf1,gc_buf2,MPI_FFT_SCALAR);
   }
 
   // calculate the force on my particles
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index a730d8214b..268a019b25 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -443,8 +443,8 @@ void PPPMDipole::compute(int eflag, int vflag)
   //   to fully sum contribution in their 3d bricks
   // remap from 3d decomposition to FFT decomposition
 
-  gc_dipole->reverse_comm_kspace(this,3,sizeof(FFT_SCALAR),REVERSE_MU,
-                                 gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+  gc_dipole->reverse_comm(this,3,sizeof(FFT_SCALAR),REVERSE_MU,
+			  gc_buf1,gc_buf2,MPI_FFT_SCALAR);
   brick2fft_dipole();
 
   // compute potential gradient on my FFT grid and
@@ -457,14 +457,14 @@ void PPPMDipole::compute(int eflag, int vflag)
   // all procs communicate E-field values
   // to fill ghost cells surrounding their 3d bricks
 
-  gc_dipole->forward_comm_kspace(this,9,sizeof(FFT_SCALAR),FORWARD_MU,
-                                 gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+  gc_dipole->forward_comm(this,9,sizeof(FFT_SCALAR),FORWARD_MU,
+			  gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   // extra per-atom energy/virial communication
 
   if (evflag_atom)
-    gc_dipole->forward_comm_kspace(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM,
-                                   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+    gc_dipole->forward_comm(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM,
+                            gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   // calculate the force on my particles
 
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index bff33bc3eb..7f8e8f1dbd 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -299,8 +299,8 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
   //   to fully sum contribution in their 3d bricks
   // remap from 3d decomposition to FFT decomposition
 
-  gc_dipole->reverse_comm_kspace(this,3,sizeof(FFT_SCALAR),REVERSE_MU,
-                                 gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+  gc_dipole->reverse_comm(this,3,sizeof(FFT_SCALAR),REVERSE_MU,
+			  gc_buf1,gc_buf2,MPI_FFT_SCALAR);
   brick2fft_dipole();
 
   // compute potential gradient on my FFT grid and
@@ -313,14 +313,14 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
   // all procs communicate E-field values
   // to fill ghost cells surrounding their 3d bricks
 
-  gc_dipole->forward_comm_kspace(this,9,sizeof(FFT_SCALAR),FORWARD_MU,
-                                 gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+  gc_dipole->forward_comm(this,9,sizeof(FFT_SCALAR),FORWARD_MU,
+			  gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   // extra per-atom energy/virial communication
 
   if (evflag_atom)
-    gc->forward_comm_kspace(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM,
-                            gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+    gc->forward_comm(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM,
+		     gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   // calculate the force on my particles
 
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index 7444b5f1e2..9c4e0565cc 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -930,8 +930,8 @@ void PPPMDisp::compute(int eflag, int vflag)
 
     make_rho_c();
 
-    gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
-                            gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+    gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+		     gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
     brick2fft(nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in,
               density_brick,density_fft,work1,remap);
@@ -945,14 +945,14 @@ void PPPMDisp::compute(int eflag, int vflag)
                  virial_1,vg,vg2,
                  u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick);
 
-      gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
-                              gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+      gc->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
+		       gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
       fieldforce_c_ad();
 
       if (vflag_atom)
-        gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
-                                gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+        gc->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
+			 gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
     } else {
       poisson_ik(work1,work2,density_fft,fft1,fft2,
@@ -964,14 +964,14 @@ void PPPMDisp::compute(int eflag, int vflag)
                  vdx_brick,vdy_brick,vdz_brick,virial_1,vg,vg2,
                  u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick);
 
-      gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
-                              gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+      gc->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
+		       gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
       fieldforce_c_ik();
 
       if (evflag_atom)
-        gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
-                                gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+        gc->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
+			 gc_buf1,gc_buf2,MPI_FFT_SCALAR);
     }
 
     if (evflag_atom) fieldforce_c_peratom();
@@ -988,8 +988,8 @@ void PPPMDisp::compute(int eflag, int vflag)
 
     make_rho_g();
 
-    gc6->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO_GEOM,
-                             gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+    gc6->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO_GEOM,
+                      gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
     brick2fft(nxlo_in_6,nylo_in_6,nzlo_in_6,nxhi_in_6,nyhi_in_6,nzhi_in_6,
               density_brick_g,density_fft_g,work1_6,remap_6);
@@ -1004,14 +1004,14 @@ void PPPMDisp::compute(int eflag, int vflag)
                  u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g,
                  v3_brick_g,v4_brick_g,v5_brick_g);
 
-      gc6->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD_GEOM,
-                               gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+      gc6->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD_GEOM,
+                        gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
       fieldforce_g_ad();
 
       if (vflag_atom)
-        gc6->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_GEOM,
-                                 gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+        gc6->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_GEOM,
+                          gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
     } else {
       poisson_ik(work1_6,work2_6,density_fft_g,fft1_6,fft2_6,
@@ -1024,14 +1024,14 @@ void PPPMDisp::compute(int eflag, int vflag)
                  u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g,
                  v3_brick_g,v4_brick_g,v5_brick_g);
 
-      gc6->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK_GEOM,
-                               gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+      gc6->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK_GEOM,
+                        gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
       fieldforce_g_ik();
 
       if (evflag_atom)
-        gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_GEOM,
-                                 gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+        gc6->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_GEOM,
+                          gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
     }
 
     if (evflag_atom) fieldforce_g_peratom();
@@ -1048,8 +1048,8 @@ void PPPMDisp::compute(int eflag, int vflag)
 
     make_rho_a();
 
-    gc6->reverse_comm_kspace(this,7,sizeof(FFT_SCALAR),REVERSE_RHO_ARITH,
-                             gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+    gc6->reverse_comm(this,7,sizeof(FFT_SCALAR),REVERSE_RHO_ARITH,
+                      gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
     brick2fft_a();
 
@@ -1078,14 +1078,14 @@ void PPPMDisp::compute(int eflag, int vflag)
                     u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4,
                     v3_brick_a4,v4_brick_a4,v5_brick_a4);
 
-      gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_AD_ARITH,
-                               gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+      gc6->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_AD_ARITH,
+                        gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
       fieldforce_a_ad();
 
       if (evflag_atom)
-        gc6->forward_comm_kspace(this,42,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_ARITH,
-                                 gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+        gc6->forward_comm(this,42,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_ARITH,
+                          gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
     }  else {
       poisson_ik(work1_6,work2_6,density_fft_a3,fft1_6,fft2_6,
@@ -1119,14 +1119,14 @@ void PPPMDisp::compute(int eflag, int vflag)
                     u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4,
                     v3_brick_a4,v4_brick_a4,v5_brick_a4);
 
-      gc6->forward_comm_kspace(this,21,sizeof(FFT_SCALAR),FORWARD_IK_ARITH,
-                               gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+      gc6->forward_comm(this,21,sizeof(FFT_SCALAR),FORWARD_IK_ARITH,
+                        gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
       fieldforce_a_ik();
 
       if (evflag_atom)
-        gc6->forward_comm_kspace(this,49,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_ARITH,
-                                 gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+        gc6->forward_comm(this,49,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_ARITH,
+                          gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
     }
 
     if (evflag_atom) fieldforce_a_peratom();
@@ -1143,8 +1143,8 @@ void PPPMDisp::compute(int eflag, int vflag)
 
     make_rho_none();
 
-    gc6->reverse_comm_kspace(this,nsplit_alloc,sizeof(FFT_SCALAR),REVERSE_RHO_NONE,
-                             gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+    gc6->reverse_comm(this,nsplit_alloc,sizeof(FFT_SCALAR),REVERSE_RHO_NONE,
+                      gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
     brick2fft_none();
 
@@ -1158,16 +1158,16 @@ void PPPMDisp::compute(int eflag, int vflag)
         n += 2;
       }
 
-      gc6->forward_comm_kspace(this,1*nsplit_alloc,sizeof(FFT_SCALAR),
-                               FORWARD_AD_NONE,
-                               gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+      gc6->forward_comm(this,1*nsplit_alloc,sizeof(FFT_SCALAR),
+                        FORWARD_AD_NONE,
+                        gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
       fieldforce_none_ad();
 
       if (vflag_atom)
-        gc6->forward_comm_kspace(this,6*nsplit_alloc,sizeof(FFT_SCALAR),
-                                 FORWARD_AD_PERATOM_NONE,
-                                 gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+        gc6->forward_comm(this,6*nsplit_alloc,sizeof(FFT_SCALAR),
+                          FORWARD_AD_PERATOM_NONE,
+                          gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
     } else {
       int n = 0;
@@ -1180,16 +1180,16 @@ void PPPMDisp::compute(int eflag, int vflag)
         n += 2;
       }
 
-      gc6->forward_comm_kspace(this,3*nsplit_alloc,sizeof(FFT_SCALAR),
-                               FORWARD_IK_NONE,
-                               gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+      gc6->forward_comm(this,3*nsplit_alloc,sizeof(FFT_SCALAR),
+                        FORWARD_IK_NONE,
+                        gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
       fieldforce_none_ik();
 
       if (evflag_atom)
-        gc6->forward_comm_kspace(this,7*nsplit_alloc,sizeof(FFT_SCALAR),
-                                 FORWARD_IK_PERATOM_NONE,
-                                 gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+        gc6->forward_comm(this,7*nsplit_alloc,sizeof(FFT_SCALAR),
+                          FORWARD_IK_PERATOM_NONE,
+                          gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
     }
 
     if (evflag_atom) fieldforce_none_peratom();
diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index 49cefac12e..e233f1d3b0 100644
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -157,8 +157,8 @@ void PPPMStagger::compute(int eflag, int vflag)
     //   to fully sum contribution in their 3d bricks
     // remap from 3d decomposition to FFT decomposition
 
-    gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
-                            gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+    gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+		     gc_buf1,gc_buf2,MPI_FFT_SCALAR);
     brick2fft();
 
     // compute potential gradient on my FFT grid and
@@ -172,21 +172,21 @@ void PPPMStagger::compute(int eflag, int vflag)
     // to fill ghost cells surrounding their 3d bricks
 
     if (differentiation_flag == 1)
-      gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
-                              gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+      gc->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
+		       gc_buf1,gc_buf2,MPI_FFT_SCALAR);
     else
-      gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
-                              gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+      gc->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
+		       gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
     // extra per-atom energy/virial communication
 
     if (evflag_atom) {
       if (differentiation_flag == 1 && vflag_atom)
-        gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
-                                gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+        gc->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
+			 gc_buf1,gc_buf2,MPI_FFT_SCALAR);
       else if (differentiation_flag == 0)
-        gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
-                                gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+        gc->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
+			 gc_buf1,gc_buf2,MPI_FFT_SCALAR);
     }
 
     // calculate the force on my particles
diff --git a/src/Makefile b/src/Makefile
index 4e6fb5cea9..49f246f40f 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -49,6 +49,7 @@ endif
 
 PACKAGE = \
 	adios \
+	amoeba \
 	asphere \
 	awpmd \
 	bocs \
diff --git a/src/angle.cpp b/src/angle.cpp
index d822418141..b3b8066a03 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -25,6 +25,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+#define FOURTH 0.25
+
 /* ---------------------------------------------------------------------- */
 
 Angle::Angle(LAMMPS *lmp) : Pointers(lmp)
@@ -221,30 +223,16 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
         virial[4] += v[4];
         virial[5] += v[5];
       } else {
-        if (i < nlocal) {
-          virial[0] += THIRD*v[0];
-          virial[1] += THIRD*v[1];
-          virial[2] += THIRD*v[2];
-          virial[3] += THIRD*v[3];
-          virial[4] += THIRD*v[4];
-          virial[5] += THIRD*v[5];
-        }
-        if (j < nlocal) {
-          virial[0] += THIRD*v[0];
-          virial[1] += THIRD*v[1];
-          virial[2] += THIRD*v[2];
-          virial[3] += THIRD*v[3];
-          virial[4] += THIRD*v[4];
-          virial[5] += THIRD*v[5];
-        }
-        if (k < nlocal) {
-          virial[0] += THIRD*v[0];
-          virial[1] += THIRD*v[1];
-          virial[2] += THIRD*v[2];
-          virial[3] += THIRD*v[3];
-          virial[4] += THIRD*v[4];
-          virial[5] += THIRD*v[5];
-        }
+        double prefactor = 0.0;
+        if (i < nlocal) prefactor += 1.0;
+        if (j < nlocal) prefactor += 1.0;
+        if (k < nlocal) prefactor += 1.0;
+        virial[0] += prefactor*THIRD*v[0];
+        virial[1] += prefactor*THIRD*v[1];
+        virial[2] += prefactor*THIRD*v[2];
+        virial[3] += prefactor*THIRD*v[3];
+        virial[4] += prefactor*THIRD*v[4];
+        virial[5] += prefactor*THIRD*v[5];
       }
     }
 
@@ -277,6 +265,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
   }
 
   // per-atom centroid virial
+
   if (cvflag_atom) {
 
     // r0 = (r1+r2+r3)/3
@@ -303,6 +292,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
       cvatom[i][7] += a1[2]*f1[0];
       cvatom[i][8] += a1[2]*f1[1];
     }
+
     if (newton_bond || j < nlocal) {
       double a2[3];
       double f2[3];
@@ -326,6 +316,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
       cvatom[j][7] += a2[2]*f2[0];
       cvatom[j][8] += a2[2]*f2[1];
     }
+
     if (newton_bond || k < nlocal) {
       double a3[3];
 
@@ -347,6 +338,105 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
   }
 }
 
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 + r4F4
+------------------------------------------------------------------------- */
+
+void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
+                      double eangle, 
+                      double *f1, double *f2, double *f3, double *f4)
+{
+  double eanglefourth,v[6];
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) energy += eangle;
+      else {
+        eanglefourth = FOURTH*eangle;
+        if (i < nlocal) energy += eanglefourth;
+        if (j < nlocal) energy += eanglefourth;
+        if (k < nlocal) energy += eanglefourth;
+      }
+    }
+    if (eflag_atom) {
+      eanglefourth = FOURTH*eangle;
+      if (newton_bond || i < nlocal) eatom[i] += eanglefourth;
+      if (newton_bond || j < nlocal) eatom[j] += eanglefourth;
+      if (newton_bond || k < nlocal) eatom[k] += eanglefourth;
+      if (newton_bond || m < nlocal) eatom[m] += eanglefourth;
+    }
+  }
+
+  if (vflag_either) {
+    double **x = atom->x;
+    v[0] = x[i][0]*f1[0] + x[j][0]*f2[0] + x[k][0]*f3[0] + x[m][0]*f4[0];
+    v[1] = x[i][1]*f1[1] + x[j][1]*f2[1] + x[k][1]*f3[1] + x[m][1]*f4[1];
+    v[2] = x[i][2]*f1[2] + x[j][2]*f2[2] + x[k][2]*f3[2] + x[m][2]*f4[2];
+    v[3] = x[i][0]*f1[1] + x[j][0]*f2[1] + x[k][0]*f3[1] + x[m][0]*f4[1];
+    v[4] = x[i][0]*f1[2] + x[j][0]*f2[2] + x[k][0]*f3[2] + x[m][0]*f4[2];
+    v[5] = x[i][1]*f1[2] + x[j][1]*f2[2] + x[k][1]*f3[2] + x[m][1]*f4[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        virial[0] += v[0];
+        virial[1] += v[1];
+        virial[2] += v[2];
+        virial[3] += v[3];
+        virial[4] += v[4];
+        virial[5] += v[5];
+      } else {
+        double prefactor = 0.0;
+        if (i < nlocal) prefactor += 1.0;
+        if (j < nlocal) prefactor += 1.0;
+        if (k < nlocal) prefactor += 1.0;
+        if (m < nlocal) prefactor += 1.0;
+        virial[0] += prefactor*FOURTH*v[0];
+        virial[1] += prefactor*FOURTH*v[1];
+        virial[2] += prefactor*FOURTH*v[2];
+        virial[3] += prefactor*FOURTH*v[3];
+        virial[4] += prefactor*FOURTH*v[4];
+        virial[5] += prefactor*FOURTH*v[5];
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        vatom[i][0] += FOURTH*v[0];
+        vatom[i][1] += FOURTH*v[1];
+        vatom[i][2] += FOURTH*v[2];
+        vatom[i][3] += FOURTH*v[3];
+        vatom[i][4] += FOURTH*v[4];
+        vatom[i][5] += FOURTH*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        vatom[j][0] += FOURTH*v[0];
+        vatom[j][1] += FOURTH*v[1];
+        vatom[j][2] += FOURTH*v[2];
+        vatom[j][3] += FOURTH*v[3];
+        vatom[j][4] += FOURTH*v[4];
+        vatom[j][5] += FOURTH*v[5];
+      }
+      if (newton_bond || k < nlocal) {
+        vatom[k][0] += FOURTH*v[0];
+        vatom[k][1] += FOURTH*v[1];
+        vatom[k][2] += FOURTH*v[2];
+        vatom[k][3] += FOURTH*v[3];
+        vatom[k][4] += FOURTH*v[4];
+        vatom[k][5] += FOURTH*v[5];
+      }
+      if (newton_bond || m < nlocal) {
+        vatom[m][0] += FOURTH*v[0];
+        vatom[m][1] += FOURTH*v[1];
+        vatom[m][2] += FOURTH*v[2];
+        vatom[m][3] += FOURTH*v[3];
+        vatom[m][4] += FOURTH*v[4];
+        vatom[m][5] += FOURTH*v[5];
+      }
+    }
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 double Angle::memory_usage()
diff --git a/src/angle.h b/src/angle.h
index 3a6521003e..434986e042 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -77,6 +77,7 @@ class Angle : protected Pointers {
   void ev_setup(int, int, int alloc = 1);
   void ev_tally(int, int, int, int, int, double, double *, double *, double, double, double, double,
                 double, double);
+  void ev_tally4(int, int, int, int, int, int, double, double *, double *, double *, double *);
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/atom.cpp b/src/atom.cpp
index 4135298673..86e2b1151b 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -203,6 +203,12 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   rho = drho = esph = desph = cv = nullptr;
   vest = nullptr;
 
+  // AMOEBA package
+
+  maxspecial15 = 1;
+  nspecial15 = nullptr;
+  special15 = nullptr;
+  
   // DIELECTRIC package
 
   area = ed = em = epsilon = curvature = q_unscaled = nullptr;
@@ -539,6 +545,11 @@ void Atom::peratom_create()
   add_peratom("eff_plastic_strain_rate",&eff_plastic_strain_rate,DOUBLE,0);
   add_peratom("damage",&damage,DOUBLE,0);
 
+  // AMOEBA package
+
+  add_peratom("nspecial15",&nspecial15,INT,0);
+  add_peratom_vary("special15",&special15,tagintsize,&maxspecial15,&nspecial15,0);
+
   // DIELECTRIC package
 
   add_peratom("area",&area,DOUBLE,0);
@@ -654,7 +665,8 @@ void Atom::set_atomflag_defaults()
   mesont_flag = 0;
   contact_radius_flag = smd_data_9_flag = smd_stress_flag = 0;
   eff_plastic_strain_flag = eff_plastic_strain_rate_flag = 0;
-
+  nspecial15_flag = 0;
+  
   pdscale = 1.0;
 }
 
diff --git a/src/atom.h b/src/atom.h
index e196d2d135..6389e688f6 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -161,6 +161,12 @@ class Atom : protected Pointers {
   double *rho, *drho, *esph, *desph, *cv;
   double **vest;
 
+  // AMOEBA package
+
+  int *nspecial15;              // # of 1-5 neighs
+  tagint **special15;           // IDs of 1-5 neighs of each atom
+  int maxspecial15;             // special15[nlocal][maxspecial15]
+
   // DIELECTRIC package
 
   double *area, *ed, *em, *epsilon, *curvature, *q_unscaled;
@@ -198,6 +204,10 @@ class Atom : protected Pointers {
   int contact_radius_flag, smd_data_9_flag, smd_stress_flag;
   int eff_plastic_strain_flag, eff_plastic_strain_rate_flag;
 
+  // AMOEBA package
+
+  int nspecial15_flag;
+  
   // Peridynamics scale factor, used by dump cfg
 
   double pdscale;
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 7df49f4bc4..e57046f638 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -31,7 +31,7 @@ enum{MOLECULE,CHARGE,RMASS,IVEC,DVEC,IARRAY,DARRAY};
 
 FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  nvalue(0), style(nullptr), index(nullptr), astyle(nullptr)
+  nvalue(0), styles(nullptr), index(nullptr), astyle(nullptr)
 {
   if (narg < 4) error->all(FLERR,"Illegal fix property/atom command");
 
@@ -40,7 +40,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg = 3;
   nvalue = narg-iarg;
-  style = new int[nvalue];
+  styles = new int[nvalue];
   cols = new int[nvalue];
   index = new int[nvalue];
 
@@ -58,7 +58,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
                    "already has molecule attribute");
       if (molecule_flag)
         error->all(FLERR,"Fix property/atom cannot specify mol twice");
-      style[nvalue] = MOLECULE;
+      styles[nvalue] = MOLECULE;
       cols[nvalue] = 0;
       atom->molecule_flag = molecule_flag = 1;
       values_peratom++;
@@ -69,7 +69,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Fix property/atom q when atom_style already has charge attribute");
       if (q_flag)
         error->all(FLERR,"Fix property/atom cannot specify q twice");
-      style[nvalue] = CHARGE;
+      styles[nvalue] = CHARGE;
       cols[nvalue] = 0;
       atom->q_flag = q_flag = 1;
       values_peratom++;
@@ -80,7 +80,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Fix property/atom rmass when atom_style already has rmass attribute");
       if (rmass_flag)
         error->all(FLERR,"Fix property/atom cannot specify rmass twice");
-      style[nvalue] = RMASS;
+      styles[nvalue] = RMASS;
       cols[nvalue] = 0;
       atom->rmass_flag = rmass_flag = 1;
       values_peratom++;
@@ -90,7 +90,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
     // custom atom vector
 
     } else if (utils::strmatch(arg[iarg],"^i_")) {
-      style[nvalue] = IVEC;
+      styles[nvalue] = IVEC;
       int flag,ncols;
       index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols);
       if (index[nvalue] >= 0)
@@ -102,7 +102,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
       iarg++;
 
     } else if (utils::strmatch(arg[iarg],"^d_")) {
-      style[nvalue] = DVEC;
+      styles[nvalue] = DVEC;
       int flag,ncols;
       index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols);
       if (index[nvalue] >= 0)
@@ -129,10 +129,10 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 
       if (arg[iarg][0] == 'i') {
         which = 0;
-        style[nvalue] = IARRAY;
+        styles[nvalue] = IARRAY;
       } else {
         which = 1;
-        style[nvalue] = DARRAY;
+        styles[nvalue] = DARRAY;
       }
       index[nvalue] = atom->add_custom(&arg[iarg][3],which,ncols);
       cols[nvalue] = ncols;
@@ -165,9 +165,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   if (border == 0) {
     int flag = 0;
     for (int i = 0; i < nvalue; i++)
-      if (style[i] == MOLECULE
-          || style[i] == CHARGE
-          || style[i] == RMASS) flag = 1;
+      if (styles[i] == MOLECULE || styles[i] == CHARGE || styles[i] == RMASS) 
+        flag = 1;
     if (flag && comm->me == 0)
       error->warning(FLERR,"Fix property/atom mol or charge or rmass "
                      "w/out ghost communication");
@@ -201,25 +200,25 @@ FixPropertyAtom::~FixPropertyAtom()
   // set ptrs to a null pointer, so they no longer exist for Atom class
 
   for (int nv = 0; nv < nvalue; nv++) {
-    if (style[nv] == MOLECULE) {
+    if (styles[nv] == MOLECULE) {
       atom->molecule_flag = 0;
       memory->destroy(atom->molecule);
       atom->molecule = nullptr;
-    } else if (style[nv] == CHARGE) {
+    } else if (styles[nv] == CHARGE) {
       atom->q_flag = 0;
       memory->destroy(atom->q);
       atom->q = nullptr;
-    } else if (style[nv] == RMASS) {
+    } else if (styles[nv] == RMASS) {
       atom->rmass_flag = 0;
       memory->destroy(atom->rmass);
       atom->rmass = nullptr;
-    } else if (style[nv] == IVEC) {
+    } else if (styles[nv] == IVEC) {
       atom->remove_custom(index[nv],0,cols[nv]);
-    } else if (style[nv] == DVEC) {
+    } else if (styles[nv] == DVEC) {
       atom->remove_custom(index[nv],1,cols[nv]);
-    } else if (style[nv] == IARRAY) {
+    } else if (styles[nv] == IARRAY) {
       atom->remove_custom(index[nv],0,cols[nv]);
-    } else if (style[nv] == DARRAY) {
+    } else if (styles[nv] == DARRAY) {
       atom->remove_custom(index[nv],1,cols[nv]);
     }
   }
@@ -291,21 +290,21 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, tagint
 
       if ((m = atom->map(itag)) >= 0) {
         for (j = 0; j < nvalue; j++) {
-          if (style[j] == MOLECULE) {
+          if (styles[j] == MOLECULE) {
             atom->molecule[m] = values.next_tagint();
-          } else if (style[j] == CHARGE) {
+          } else if (styles[j] == CHARGE) {
             atom->q[m] = values.next_double();
-          } else if (style[j] == RMASS) {
+          } else if (styles[j] == RMASS) {
             atom->rmass[m] = values.next_double();
-          } else if (style[j] == IVEC) {
+          } else if (styles[j] == IVEC) {
             atom->ivector[index[j]][m] = values.next_int();
-          } else if (style[j] == DVEC) {
+          } else if (styles[j] == DVEC) {
             atom->dvector[index[j]][m] = values.next_double();
-          } else if (style[j] == IARRAY) {
+          } else if (styles[j] == IARRAY) {
             ncol = cols[j];
             for (k = 0; k < ncol; k++)
               atom->iarray[index[j]][m][k] = values.next_int();
-          } else if (style[j] == DARRAY) {
+          } else if (styles[j] == DARRAY) {
             ncol = cols[j];
             for (k = 0; k < ncol; k++)
               atom->darray[index[j]][m][k] = values.next_double();
@@ -365,34 +364,34 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf)
 
   int icol = 1;
   for (int nv = 0; nv < nvalue; nv++) {
-    if (style[nv] == MOLECULE) {
+    if (styles[nv] == MOLECULE) {
       tagint *molecule = atom->molecule;
       for (i = 0; i < nlocal; i++) buf[i][icol] = ubuf(molecule[i]).d;
       icol++;
-    } else if (style[nv] == CHARGE) {
+    } else if (styles[nv] == CHARGE) {
       double *q = atom->q;
       for (i = 0; i < nlocal; i++) buf[i][icol] = q[i];
       icol++;
-    } else if (style[nv] == RMASS) {
+    } else if (styles[nv] == RMASS) {
       double *rmass = atom->rmass;
       for (i = 0; i < nlocal; i++) buf[i][icol] = rmass[i];
       icol++;
-    } else if (style[nv] == IVEC) {
+    } else if (styles[nv] == IVEC) {
       int *ivec = atom->ivector[index[nv]];
       for (i = 0; i < nlocal; i++) buf[i][icol] = ubuf(ivec[i]).d;
       icol++;
-    } else if (style[nv] == DVEC) {
+    } else if (styles[nv] == DVEC) {
       double *dvec = atom->dvector[index[nv]];
       for (i = 0; i < nlocal; i++) buf[i][icol] = dvec[i];
       icol++;
-    } else if (style[nv] == IARRAY) {
+    } else if (styles[nv] == IARRAY) {
       int **iarray = atom->iarray[index[nv]];
       ncol = cols[nv];
       for (i = 0; i < nlocal; i++)
         for (k = 0; k < ncol; k++)
           buf[i][icol+k] = ubuf(iarray[i][k]).d;
       icol += ncol;
-    } else if (style[nv] == DARRAY) {
+    } else if (styles[nv] == DARRAY) {
       double **darray = atom->darray[index[nv]];
       ncol = cols[nv];
       for (i = 0; i < nlocal; i++)
@@ -412,19 +411,19 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf)
 
 void FixPropertyAtom::write_data_section_keyword(int /*mth*/, FILE *fp)
 {
-  if (nvalue == 1 && style[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n");
-  else if (nvalue == 1 && style[0] == CHARGE) fprintf(fp,"\nCharges\n\n");
+  if (nvalue == 1 && styles[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n");
+  else if (nvalue == 1 && styles[0] == CHARGE) fprintf(fp,"\nCharges\n\n");
   else {
     fprintf(fp,"\n%s #",id);
     // write column hint as comment
     for (int i = 0; i < nvalue; ++i) {
-      if (style[i] == MOLECULE) fputs(" mol",fp);
-      else if (style[i] == CHARGE) fputs(" q",fp);
-      else if (style[i] == RMASS) fputs(" rmass",fp);
-      else if (style[i] == IVEC) fprintf(fp," i_%s", atom->ivname[index[i]]);
-      else if (style[i] == DVEC) fprintf(fp, " d_%s", atom->dvname[index[i]]);
-      else if (style[i] == IARRAY) fprintf(fp, " i_%s", atom->ianame[index[i]]);
-      else if (style[i] == DARRAY) fprintf(fp, " d_%s", atom->daname[index[i]]);
+      if (styles[i] == MOLECULE) fputs(" mol",fp);
+      else if (styles[i] == CHARGE) fputs(" q",fp);
+      else if (styles[i] == RMASS) fputs(" rmass",fp);
+      else if (styles[i] == IVEC) fprintf(fp," i_%s", atom->ivname[index[i]]);
+      else if (styles[i] == DVEC) fprintf(fp, " d_%s", atom->dvname[index[i]]);
+      else if (styles[i] == IARRAY) fprintf(fp, " i_%s", atom->ianame[index[i]]);
+      else if (styles[i] == DARRAY) fprintf(fp, " d_%s", atom->daname[index[i]]);
     }
     fputs("\n\n",fp);
   }
@@ -446,22 +445,22 @@ void FixPropertyAtom::write_data_section(int /*mth*/, FILE *fp,
     fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i);
     icol = 1;
     for (nv = 0; nv < nvalue; nv++) {
-      if (style[nv] == MOLECULE)
+      if (styles[nv] == MOLECULE)
         fprintf(fp," " TAGINT_FORMAT,(tagint) ubuf(buf[i][icol++]).i);
-      else if (style[nv] == CHARGE)
+      else if (styles[nv] == CHARGE)
         fprintf(fp," %g",buf[i][icol++]);
-      else if (style[nv] == RMASS)
+      else if (styles[nv] == RMASS)
         fprintf(fp," %g",buf[i][icol++]);
-      else if (style[nv] == IVEC)
+      else if (styles[nv] == IVEC)
         fprintf(fp," %d",(int) ubuf(buf[i][icol++]).i);
-      else if (style[nv] == DVEC)
+      else if (styles[nv] == DVEC)
         fprintf(fp," %g",buf[i][icol++]);
-      else if (style[nv] == IARRAY) {
+      else if (styles[nv] == IARRAY) {
         ncol = cols[nv];
         for (k = 0; k < ncol; k++)
           fprintf(fp," %d",(int) ubuf(buf[i][icol+k]).i);
         icol += ncol;
-      } else if (style[nv] == DARRAY) {
+      } else if (styles[nv] == DARRAY) {
         ncol = cols[nv];
         for (k = 0; k < ncol; k++)
           fprintf(fp," %g",buf[i][icol+k]);
@@ -480,13 +479,13 @@ double FixPropertyAtom::memory_usage()
 {
   double bytes = 0.0;
   for (int m = 0; m < nvalue; m++) {
-    if (style[m] == MOLECULE) bytes = atom->nmax * sizeof(tagint);
-    else if (style[m] == CHARGE) bytes = atom->nmax * sizeof(double);
-    else if (style[m] == RMASS) bytes = atom->nmax * sizeof(double);
-    else if (style[m] == IVEC) bytes = atom->nmax * sizeof(int);
-    else if (style[m] == DVEC) bytes = atom->nmax * sizeof(double);
-    else if (style[m] == IARRAY) bytes = atom->nmax * cols[m] * sizeof(int);
-    else if (style[m] == DARRAY) bytes = atom->nmax * cols[m] * sizeof(double);
+    if (styles[m] == MOLECULE) bytes = atom->nmax * sizeof(tagint);
+    else if (styles[m] == CHARGE) bytes = atom->nmax * sizeof(double);
+    else if (styles[m] == RMASS) bytes = atom->nmax * sizeof(double);
+    else if (styles[m] == IVEC) bytes = atom->nmax * sizeof(int);
+    else if (styles[m] == DVEC) bytes = atom->nmax * sizeof(double);
+    else if (styles[m] == IARRAY) bytes = atom->nmax * cols[m] * sizeof(int);
+    else if (styles[m] == DARRAY) bytes = atom->nmax * cols[m] * sizeof(double);
   }
   return bytes;
 }
@@ -501,31 +500,31 @@ double FixPropertyAtom::memory_usage()
 void FixPropertyAtom::grow_arrays(int nmax)
 {
   for (int nv = 0; nv < nvalue; nv++) {
-    if (style[nv] == MOLECULE) {
+    if (styles[nv] == MOLECULE) {
       memory->grow(atom->molecule,nmax,"atom:molecule");
       size_t nbytes = (nmax-nmax_old) * sizeof(tagint);
       memset(&atom->molecule[nmax_old],0,nbytes);
-    } else if (style[nv] == CHARGE) {
+    } else if (styles[nv] == CHARGE) {
       memory->grow(atom->q,nmax,"atom:q");
       size_t nbytes = (nmax-nmax_old) * sizeof(double);
       memset(&atom->q[nmax_old],0,nbytes);
-    } else if (style[nv] == RMASS) {
+    } else if (styles[nv] == RMASS) {
       memory->grow(atom->rmass,nmax,"atom:rmass");
       size_t nbytes = (nmax-nmax_old) * sizeof(double);
       memset(&atom->rmass[nmax_old],0,nbytes);
-    } else if (style[nv] == IVEC) {
+    } else if (styles[nv] == IVEC) {
       memory->grow(atom->ivector[index[nv]],nmax,"atom:ivector");
       size_t nbytes = (nmax-nmax_old) * sizeof(int);
       memset(&atom->ivector[index[nv]][nmax_old],0,nbytes);
-    } else if (style[nv] == DVEC) {
+    } else if (styles[nv] == DVEC) {
       memory->grow(atom->dvector[index[nv]],nmax,"atom:dvector");
       size_t nbytes = (nmax-nmax_old) * sizeof(double);
       memset(&atom->dvector[index[nv]][nmax_old],0,nbytes);
-    } else if (style[nv] == IARRAY) {
+    } else if (styles[nv] == IARRAY) {
       memory->grow(atom->iarray[index[nv]],nmax,cols[nv],"atom:iarray");
       size_t nbytes = (nmax-nmax_old) * cols[nv] * sizeof(int);
       if (nbytes) memset(&atom->iarray[index[nv]][nmax_old][0],0,nbytes);
-    } else if (style[nv] == DARRAY) {
+    } else if (styles[nv] == DARRAY) {
       memory->grow(atom->darray[index[nv]],nmax,cols[nv],"atom:darray");
       size_t nbytes = (nmax-nmax_old) * cols[nv] * sizeof(double);
       if (nbytes) memset(&atom->darray[index[nv]][nmax_old][0],0,nbytes);
@@ -544,21 +543,21 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/)
   int k,ncol;
 
   for (int nv = 0; nv < nvalue; nv++) {
-    if (style[nv] == MOLECULE)
+    if (styles[nv] == MOLECULE)
       atom->molecule[j] = atom->molecule[i];
-    else if (style[nv] == CHARGE)
+    else if (styles[nv] == CHARGE)
       atom->q[j] = atom->q[i];
-    else if (style[nv] == RMASS)
+    else if (styles[nv] == RMASS)
       atom->rmass[j] = atom->rmass[i];
-    else if (style[nv] == IVEC)
+    else if (styles[nv] == IVEC)
       atom->ivector[index[nv]][j] = atom->ivector[index[nv]][i];
-    else if (style[nv] == DVEC)
+    else if (styles[nv] == DVEC)
       atom->dvector[index[nv]][j] = atom->dvector[index[nv]][i];
-    else if (style[nv] == IARRAY) {
+    else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++)
         atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
-    } else if (style[nv] == DARRAY) {
+    } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++)
         atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
@@ -576,37 +575,37 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf)
 
   int m = 0;
   for (int nv = 0; nv < nvalue; nv++) {
-    if (style[nv] == MOLECULE) {
+    if (styles[nv] == MOLECULE) {
       tagint *molecule = atom->molecule;
       for (i = 0; i < n; i++) {
         j = list[i];
         buf[m++] = ubuf(molecule[j]).d;
       }
-    } else if (style[nv] == CHARGE) {
+    } else if (styles[nv] == CHARGE) {
       double *q = atom->q;
       for (i = 0; i < n; i++) {
         j = list[i];
         buf[m++] = q[j];
       }
-    } else if (style[nv] == RMASS) {
+    } else if (styles[nv] == RMASS) {
       double *rmass = atom->rmass;
       for (i = 0; i < n; i++) {
         j = list[i];
         buf[m++] = rmass[j];
       }
-    } else if (style[nv] == IVEC) {
+    } else if (styles[nv] == IVEC) {
       int *ivector = atom->ivector[index[nv]];
       for (i = 0; i < n; i++) {
         j = list[i];
         buf[m++] = ubuf(ivector[j]).d;
       }
-    } else if (style[nv] == DVEC) {
+    } else if (styles[nv] == DVEC) {
       double *dvector = atom->dvector[index[nv]];
       for (i = 0; i < n; i++) {
         j = list[i];
         buf[m++] = dvector[j];
       }
-    } else if (style[nv] == IARRAY) {
+    } else if (styles[nv] == IARRAY) {
       int **iarray = atom->iarray[index[nv]];
       ncol = cols[nv];
       for (i = 0; i < n; i++) {
@@ -614,7 +613,7 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf)
         for (k = 0; k < ncol; k++)
           buf[m++] = ubuf(iarray[j][k]).d;
       }
-    } else if (style[nv] == DARRAY) {
+    } else if (styles[nv] == DARRAY) {
       double **darray = atom->darray[index[nv]];
       ncol = cols[nv];
       for (i = 0; i < n; i++) {
@@ -638,39 +637,39 @@ int FixPropertyAtom::unpack_border(int n, int first, double *buf)
 
   int m = 0;
   for (int nv = 0; nv < nvalue; nv++) {
-    if (style[nv] == MOLECULE) {
+    if (styles[nv] == MOLECULE) {
       tagint *molecule = atom->molecule;
       last = first + n;
       for (i = first; i < last; i++)
         molecule[i] = (tagint) ubuf(buf[m++]).i;
-    } else if (style[nv] == CHARGE) {
+    } else if (styles[nv] == CHARGE) {
       double *q = atom->q;
       last = first + n;
       for (i = first; i < last; i++)
         q[i] = buf[m++];
-    } else if (style[nv] == RMASS) {
+    } else if (styles[nv] == RMASS) {
       double *rmass = atom->rmass;
       last = first + n;
       for (i = first; i < last; i++)
         rmass[i] = buf[m++];
-    } else if (style[nv] == IVEC) {
+    } else if (styles[nv] == IVEC) {
       int *ivector = atom->ivector[index[nv]];
       last = first + n;
       for (i = first; i < last; i++)
         ivector[i] = (int) ubuf(buf[m++]).i;
-    } else if (style[nv] == DVEC) {
+    } else if (styles[nv] == DVEC) {
       double *dvector = atom->dvector[index[nv]];
       last = first + n;
       for (i = first; i < last; i++)
         dvector[i] = buf[m++];
-    } else if (style[nv] == IARRAY) {
+    } else if (styles[nv] == IARRAY) {
       int **iarray = atom->iarray[index[nv]];
       ncol = cols[nv];
       last = first + n;
       for (i = first; i < last; i++)
         for (k = 0; k < ncol; k++)
           iarray[i][k] = (int) ubuf(buf[m++]).i;
-    } else if (style[nv] == DARRAY) {
+    } else if (styles[nv] == DARRAY) {
       double **darray = atom->darray[index[nv]];
       ncol = cols[nv];
       last = first + n;
@@ -693,16 +692,16 @@ int FixPropertyAtom::pack_exchange(int i, double *buf)
 
   int m = 0;
   for (int nv = 0; nv < nvalue; nv++) {
-    if (style[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
-    else if (style[nv] == CHARGE) buf[m++] = atom->q[i];
-    else if (style[nv] == RMASS) buf[m++] = atom->rmass[i];
-    else if (style[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
-    else if (style[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
-    else if (style[nv] == IARRAY) {
+    if (styles[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
+    else if (styles[nv] == CHARGE) buf[m++] = atom->q[i];
+    else if (styles[nv] == RMASS) buf[m++] = atom->rmass[i];
+    else if (styles[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
+    else if (styles[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
+    else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++)
         buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
-    } else if (style[nv] == DARRAY) {
+    } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++)
         buf[m++] = atom->darray[index[nv]][i][k];
@@ -722,21 +721,21 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf)
 
   int m = 0;
   for (int nv = 0; nv < nvalue; nv++) {
-    if (style[nv] == MOLECULE)
+    if (styles[nv] == MOLECULE)
       atom->molecule[nlocal] = (tagint) ubuf(buf[m++]).i;
-    else if (style[nv] == CHARGE)
+    else if (styles[nv] == CHARGE)
       atom->q[nlocal] = buf[m++];
-    else if (style[nv] == RMASS)
+    else if (styles[nv] == RMASS)
       atom->rmass[nlocal] = buf[m++];
-    else if (style[nv] == IVEC)
+    else if (styles[nv] == IVEC)
       atom->ivector[index[nv]][nlocal] = (int) ubuf(buf[m++]).i;
-    else if (style[nv] == DVEC)
+    else if (styles[nv] == DVEC)
       atom->dvector[index[nv]][nlocal] = buf[m++];
-    else if (style[nv] == IARRAY) {
+    else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++)
         atom->iarray[index[nv]][nlocal][k] = (int) ubuf(buf[m++]).i;
-    } else if (style[nv] == DARRAY) {
+    } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++)
         atom->darray[index[nv]][nlocal][k] = buf[m++];
@@ -760,16 +759,16 @@ int FixPropertyAtom::pack_restart(int i, double *buf)
 
   int m = 1;
   for (int nv = 0; nv < nvalue; nv++) {
-    if (style[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
-    else if (style[nv] == CHARGE) buf[m++] = atom->q[i];
-    else if (style[nv] == RMASS) buf[m++] = atom->rmass[i];
-    else if (style[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
-    else if (style[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
-    else if (style[nv] == IARRAY) {
+    if (styles[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
+    else if (styles[nv] == CHARGE) buf[m++] = atom->q[i];
+    else if (styles[nv] == RMASS) buf[m++] = atom->rmass[i];
+    else if (styles[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
+    else if (styles[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
+    else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++)
         buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
-    } else if (style[nv] == DARRAY) {
+    } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++)
         buf[m++] = atom->darray[index[nv]][i][k];
@@ -796,21 +795,21 @@ void FixPropertyAtom::unpack_restart(int nlocal, int nth)
   m++;
 
   for (int nv = 0; nv < nvalue; nv++) {
-    if (style[nv] == MOLECULE)
+    if (styles[nv] == MOLECULE)
       atom->molecule[nlocal] = (tagint) ubuf(extra[nlocal][m++]).i;
-    else if (style[nv] == CHARGE)
+    else if (styles[nv] == CHARGE)
       atom->q[nlocal] = extra[nlocal][m++];
-    else if (style[nv] == RMASS)
+    else if (styles[nv] == RMASS)
       atom->rmass[nlocal] = extra[nlocal][m++];
-    else if (style[nv] == IVEC)
+    else if (styles[nv] == IVEC)
       atom->ivector[index[nv]][nlocal] = (int) ubuf(extra[nlocal][m++]).i;
-    else if (style[nv] == DVEC)
+    else if (styles[nv] == DVEC)
       atom->dvector[index[nv]][nlocal] = extra[nlocal][m++];
-    else if (style[nv] == IARRAY) {
+    else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++)
         atom->iarray[index[nv]][nlocal][k] = (int) ubuf(extra[nlocal][m++]).i;
-    } else if (style[nv] == DARRAY) {
+    } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++)
         atom->darray[index[nv]][nlocal][k] = extra[nlocal][m++];
diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h
index 08cee7d94c..8580865e59 100644
--- a/src/fix_property_atom.h
+++ b/src/fix_property_atom.h
@@ -53,7 +53,7 @@ class FixPropertyAtom : public Fix {
  protected:
   int nvalue, border;
   int molecule_flag, q_flag, rmass_flag;    // flags for specific fields
-  int *style;                               // style of each value, see enum
+  int *styles;                              // style of each value, see enum
   int *index;                               // indices into atom custom data structs
   int *cols;                                // columns per value, for arrays
   char *astyle;                             // atom style at instantiation
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index e121cd8f08..351f4808b1 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -31,18 +31,17 @@ enum{UNKNOWN,GLOBAL,PERATOM};
 FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
 vstore(nullptr), astore(nullptr), rbuf(nullptr)
 {
-  if (narg != 6) error->all(FLERR,"Illegal fix store command");
+  if (narg != 6 && narg != 7) error->all(FLERR,"Illegal fix store command");
 
   // 4th arg determines GLOBAL vs PERATOM values
-  // syntax: id group style global nrow ncol
-  //   Nrow by Ncol array of global values
-  //   Ncol = 1 is vector, Ncol > 1 is array
-  // syntax: id group style peratom 0/1 nvalues
+  // global syntax: id group style global n1 n2
+  //   N2 = 1 is vector, N2 > 1 is array, no tensor allowed (yet)
+  // peratom syntax: id group style peratom 0/1 n1 n2 (n3), last arg optional
   //   0/1 flag = not-store or store peratom values in restart file
+  //   N2 = 1 and no n3 is vector, N2 > 1 and no n3 is array, N3 = tensor
   //   nvalues = # of peratom values, N = 1 is vector, N > 1 is array
 
   disable = 0;
-  nvalues = vecflag = 0;
   flavor = UNKNOWN;
 
   if (strcmp(arg[3],"global") == 0) flavor = GLOBAL;
@@ -52,35 +51,48 @@ vstore(nullptr), astore(nullptr), rbuf(nullptr)
   // GLOBAL values are always written to restart file
   // PERATOM restart_peratom is set by caller
 
+  vecflag = arrayflag = tensorflag = 0;
+
   if (flavor == GLOBAL) {
     restart_global = 1;
-    nrow = utils::inumeric(FLERR,arg[4],false,lmp);
-    ncol = utils::inumeric(FLERR,arg[5],false,lmp);
-    if (nrow <= 0 || ncol <= 0)
-      error->all(FLERR,"Illegal fix store command");
-    vecflag = 0;
-    if (ncol == 1) vecflag = 1;
+    n1 = utils::inumeric(FLERR,arg[4],false,lmp);
+    n2 = utils::inumeric(FLERR,arg[5],false,lmp);
+    if (narg == 7) error->all(FLERR,"Illegal fix store command");
+    if (n1 <= 0 || n2 <= 0) error->all(FLERR,"Illegal fix store command");
+    if (n2 == 1) vecflag = 1;
+    else arrayflag = 1;
+    nrow = n1;
+    ncol = n2;
   }
+
   if (flavor == PERATOM) {
     restart_peratom = utils::inumeric(FLERR,arg[4],false,lmp);
-    nvalues = utils::inumeric(FLERR,arg[5],false,lmp);
-    if (restart_peratom < 0 or restart_peratom > 1 || nvalues <= 0)
+    n2 = utils::inumeric(FLERR,arg[5],false,lmp);
+    if (narg == 7) n3 = utils::inumeric(FLERR,arg[6],false,lmp);
+    else n3 = 1;
+    if (restart_peratom < 0 || restart_peratom > 1)
       error->all(FLERR,"Illegal fix store command");
-    vecflag = 0;
-    if (nvalues == 1) vecflag = 1;
+    if (n2 <= 0 || n3 <= 0) error->all(FLERR,"Illegal fix store command");
+    if (n2 == 1 && narg == 6) vecflag = 1;
+    else if (narg == 6) arrayflag = 1;
+    else tensorflag = 1;
+    nvalues = n2*n3;
+    nbytes = n2*n3 * sizeof(double);
   }
 
-  vstore = nullptr;
-  astore = nullptr;
+  vstore = NULL;
+  astore = NULL;
+  tstore = NULL;
 
-  // allocate vector or array and restart buffer rbuf
+  // allocate data struct and restart buffer rbuf
   // for PERATOM, register with Atom class
 
   if (flavor == GLOBAL) {
-    if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
-    else memory->create(astore,nrow,ncol,"fix/store:astore");
-    memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
+    if (vecflag) memory->create(vstore,n1,"fix/store:vstore");
+    else if (arrayflag) memory->create(astore,n1,n2,"fix/store:astore");
+    memory->create(rbuf,n1*n2+2,"fix/store:rbuf");
   }
+
   if (flavor == PERATOM) {
     grow_arrays(atom->nmax);
     atom->add_callback(Atom::GROW);
@@ -92,21 +104,31 @@ vstore(nullptr), astore(nullptr), rbuf(nullptr)
   // PERATOM may be comm->exchanged before filled by caller
 
   if (flavor == GLOBAL) {
-    if (vecflag)
-      for (int i = 0; i < nrow; i++) vstore[i] = 0.0;
-    else
-      for (int i = 0; i < nrow; i++)
-        for (int j = 0; j < ncol; j++)
+    if (vecflag) {
+      for (int i = 0; i < n1; i++) 
+        vstore[i] = 0.0;
+    } else if (arrayflag) {
+      for (int i = 0; i < n1; i++)
+        for (int j = 0; j < n2; j++)
           astore[i][j] = 0.0;
+    }
   }
+
   if (flavor == PERATOM) {
     int nlocal = atom->nlocal;
-    if (vecflag)
-      for (int i = 0; i < nlocal; i++) vstore[i] = 0.0;
-    else
+    if (vecflag) {
+      for (int i = 0; i < nlocal; i++) 
+        vstore[i] = 0.0;
+    } else if (arrayflag) {
       for (int i = 0; i < nlocal; i++)
-        for (int j = 0; j < nvalues; j++)
+        for (int j = 0; j < n2; j++)
           astore[i][j] = 0.0;
+    } else if (tensorflag) {
+      for (int i = 0; i < nlocal; i++)
+        for (int j = 0; j < n2; j++)
+          for (int k = 0; k < n3; k++)
+            tstore[i][j][k] = 0.0;
+    }
     maxexchange = nvalues;
   }
 }
@@ -124,6 +146,7 @@ FixStore::~FixStore()
 
   memory->destroy(vstore);
   memory->destroy(astore);
+  memory->destroy(tstore);
   memory->destroy(rbuf);
 }
 
@@ -141,7 +164,7 @@ int FixStore::setmask()
    caller will do subsequent initialization
 ------------------------------------------------------------------------- */
 
-void FixStore::reset_global(int nrow_caller, int ncol_caller)
+ void FixStore::reset_global(int n1_caller, int n2_caller)
 {
   memory->destroy(vstore);
   memory->destroy(astore);
@@ -149,29 +172,31 @@ void FixStore::reset_global(int nrow_caller, int ncol_caller)
   vstore = nullptr;
   astore = nullptr;
 
-  vecflag = 0;
-  if (ncol_caller == 1) vecflag = 1;
-  nrow = nrow_caller;
-  ncol = ncol_caller;
-  if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
-  else memory->create(astore,nrow,ncol,"fix/store:astore");
-  memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
+  vecflag = arrayflag = 0;
+  if (n2_caller == 1) vecflag = 1;
+  else arrayflag = 1;
+
+  n1 = n1_caller;
+  n2 = n2_caller;
+  if (vecflag) memory->create(vstore,n1,"fix/store:vstore");
+  else if (arrayflag) memory->create(astore,n1,n2,"fix/store:astore");
+  memory->create(rbuf,n1*n2+2,"fix/store:rbuf");
 }
 
 /* ----------------------------------------------------------------------
-   write global array to restart file
+   write global vector/array to restart file
 ------------------------------------------------------------------------- */
 
 void FixStore::write_restart(FILE *fp)
 {
-  // fill rbuf with size and vec/array values
+  // fill rbuf with size and vector/array values
 
-  rbuf[0] = nrow;
-  rbuf[1] = ncol;
-  if (vecflag) memcpy(&rbuf[2],vstore,sizeof(double)*nrow);
-  else memcpy(&rbuf[2],&astore[0][0],sizeof(double)*nrow*ncol);
+  rbuf[0] = n1;
+  rbuf[1] = n2;
+  if (vecflag) memcpy(&rbuf[2],vstore,n1*sizeof(double));
+  else if (arrayflag) memcpy(&rbuf[2],&astore[0][0],n1*n2*sizeof(double));
 
-  int n = nrow*ncol + 2;
+  int n = n1*n2 + 2;
   if (comm->me == 0) {
     int size = n * sizeof(double);
     fwrite(&size,sizeof(int),1,fp);
@@ -188,33 +213,34 @@ void FixStore::restart(char *buf)
   // first 2 values in buf are vec/array sizes
 
   double *dbuf = (double *) buf;
-  int nrow_restart = dbuf[0];
-  int ncol_restart = dbuf[1];
+  int n1_restart = dbuf[0];
+  int n2_restart = dbuf[1];
 
   // if size of vec/array has changed,
   //   means the restart file is setting size of vec or array and doing init
   //   because caller did not know size at time this fix was instantiated
   // reallocate vstore or astore accordingly
 
-  if (nrow != nrow_restart || ncol != ncol_restart) {
+  if (n1 != n1_restart || n2 != n2_restart) {
     memory->destroy(vstore);
     memory->destroy(astore);
     memory->destroy(rbuf);
     vstore = nullptr;
     astore = nullptr;
 
-    vecflag = 0;
-    if (ncol_restart == 1) vecflag = 1;
-    nrow = nrow_restart;
-    ncol = ncol_restart;
-    if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
-    else memory->create(astore,nrow,ncol,"fix/store:astore");
-    memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
+    vecflag = arrayflag = 0;
+    if (n2_restart == 1) vecflag = 1;
+    else arrayflag = 1;
+    n1 = n1_restart;
+    n2 = n2_restart;
+    if (vecflag) memory->create(vstore,n1,"fix/store:vstore");
+    else if (arrayflag) memory->create(astore,n1,n2,"fix/store:astore");
+    memory->create(rbuf,n1*n2+2,"fix/store:rbuf");
   }
 
-  int n = nrow*ncol;
+  int n = n1*n2;
   if (vecflag) memcpy(vstore,&dbuf[2],n*sizeof(double));
-  else memcpy(&astore[0][0],&dbuf[2],n*sizeof(double));
+  else if (arrayflag) memcpy(&astore[0][0],&dbuf[2],n*sizeof(double));
 }
 
 /* ----------------------------------------------------------------------
@@ -224,7 +250,8 @@ void FixStore::restart(char *buf)
 void FixStore::grow_arrays(int nmax)
 {
   if (vecflag) memory->grow(vstore,nmax,"store:vstore");
-  else memory->grow(astore,nmax,nvalues,"store:astore");
+  else if (arrayflag) memory->grow(astore,nmax,n2,"store:astore");
+  else if (tensorflag) memory->grow(tstore,nmax,n2,n3,"store:tstore");
 }
 
 /* ----------------------------------------------------------------------
@@ -235,10 +262,14 @@ void FixStore::copy_arrays(int i, int j, int /*delflag*/)
 {
   if (disable) return;
 
-  if (vecflag) vstore[j] = vstore[i];
-  else
+  if (vecflag) {
+    vstore[j] = vstore[i];
+  } else if (arrayflag) {
     for (int m = 0; m < nvalues; m++)
       astore[j][m] = astore[i][m];
+  } else if (tensorflag) {
+    memcpy(&tstore[j][0][0],&tstore[i][0][0],nbytes);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -249,10 +280,15 @@ int FixStore::pack_exchange(int i, double *buf)
 {
   if (disable) return 0;
 
-  if (vecflag) buf[0] = vstore[i];
-  else
+  if (vecflag) {
+    buf[0] = vstore[i];
+  } else if (arrayflag) {
     for (int m = 0; m < nvalues; m++)
       buf[m] = astore[i][m];
+  } else if (tensorflag) {
+    memcpy(buf,&tstore[i][0][0],nbytes);
+  }
+
   return nvalues;
 }
 
@@ -264,10 +300,15 @@ int FixStore::unpack_exchange(int nlocal, double *buf)
 {
   if (disable) return 0;
 
-  if (vecflag) vstore[nlocal] = buf[0];
-  else
+  if (vecflag) {
+    vstore[nlocal] = buf[0];
+  } else if (arrayflag) {
     for (int m = 0; m < nvalues; m++)
       astore[nlocal][m] = buf[m];
+  } else if (tensorflag) {
+    memcpy(&tstore[nlocal][0][0],buf,nbytes);
+  }
+
   return nvalues;
 }
 
@@ -284,10 +325,16 @@ int FixStore::pack_restart(int i, double *buf)
 
   // pack buf[0] this way because other fixes unpack it
   buf[0] = nvalues+1;
-  if (vecflag) buf[1] = vstore[i];
-  else
+
+  if (vecflag) {
+    buf[1] = vstore[i];
+  } else if (arrayflag) {
     for (int m = 0; m < nvalues; m++)
       buf[m+1] = astore[i][m];
+  } else if (tensorflag) {
+    memcpy(&buf[1],&tstore[i][0][0],nbytes);
+  }
+
   return nvalues+1;
 }
 
@@ -308,10 +355,14 @@ void FixStore::unpack_restart(int nlocal, int nth)
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
   m++;
 
-  if (vecflag) vstore[nlocal] = extra[nlocal][m];
-  else
+  if (vecflag) {
+    vstore[nlocal] = extra[nlocal][m];
+  } else if (arrayflag) {
     for (int i = 0; i < nvalues; i++)
       astore[nlocal][i] = extra[nlocal][m++];
+  } else if (tensorflag) {
+    memcpy(&tstore[nlocal][0][0],&extra[nlocal][m],nbytes);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -335,13 +386,13 @@ int FixStore::size_restart(int /*nlocal*/)
 }
 
 /* ----------------------------------------------------------------------
-   memory usage of local atom-based array
+   memory usage of global or peratom atom-based array
 ------------------------------------------------------------------------- */
 
 double FixStore::memory_usage()
 {
   double bytes = 0.0;
-  if (flavor == GLOBAL) bytes += (double)nrow*ncol * sizeof(double);
-  if (flavor == PERATOM) bytes += (double)atom->nmax*nvalues * sizeof(double);
+  if (flavor == GLOBAL) bytes += n1*n2 * sizeof(double);
+  if (flavor == PERATOM) bytes += atom->nmax*n2*n3 * sizeof(double);
   return bytes;
 }
diff --git a/src/fix_store.h b/src/fix_store.h
index a30e2d5c1f..16adb174c6 100644
--- a/src/fix_store.h
+++ b/src/fix_store.h
@@ -26,10 +26,10 @@ namespace LAMMPS_NS {
 
 class FixStore : public Fix {
  public:
-  int nrow, ncol;     // size of global data array
-  int nvalues;        // number of per-atom values
+  int nrow,ncol;      // copy of n1,n2 for GLOBAL array for classes to access
   double *vstore;     // vector storage for GLOBAL or PERATOM
   double **astore;    // array storage for GLOBAL or PERATOM
+  double ***tstore;   // tensor (3d array) storage for PERATOM
   int disable;        // 1 if operations (except grow) are currently disabled
 
   FixStore(class LAMMPS *, int, char **);
@@ -52,10 +52,16 @@ class FixStore : public Fix {
   double memory_usage();
 
  private:
-  int flavor;     // GLOBAL or PERATOM
-  int vecflag;    // 1 if ncol=1 or nvalues=1
+  int flavor;                   // GLOBAL or PERATOM
+  int vecflag;                  // 1 if ncol=1 or nvalues=1
+  int arrayflag;                // 1 if a 2d array (vector per atom)
+  int tensorflag;               // 1 if a 3d array (array per atom)
 
-  double *rbuf;    // restart buffer for GLOBAL vec/array
+  int n1,n2,n3;                 // size of 3d dims of data struct
+  int nvalues;                  // number of per-atom values
+  int nbytes;                   // number of per-atom bytes
+
+  double *rbuf;                 // restart buffer for GLOBAL vec/array/tensor
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/force.cpp b/src/force.cpp
index 0f5d49e9c8..b1cf212f68 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -47,8 +47,9 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
   special_lj[1] = special_lj[2] = special_lj[3] = 0.0;
   special_coul[1] = special_coul[2] = special_coul[3] = 0.0;
   special_angle = special_dihedral = 0;
+  special_onefive = 0;
   special_extra = 0;
-
+  
   dielectric = 1.0;
   qqr2e_lammps_real = 332.06371;          // these constants are toggled
   qqr2e_charmm_real = 332.0716;           // by new CHARMM pair styles
@@ -755,7 +756,8 @@ void Force::set_special(int narg, char **arg)
   special_lj[1] = special_lj[2] = special_lj[3] = 0.0;
   special_coul[1] = special_coul[2] = special_coul[3] = 0.0;
   special_angle = special_dihedral = 0;
-
+  special_onefive = 0;
+  
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"amber") == 0) {
@@ -824,6 +826,15 @@ void Force::set_special(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"yes") == 0) special_dihedral = 1;
       else error->all(FLERR,"Illegal special_bonds command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"one/five") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
+      if (strcmp(arg[iarg+1],"no") == 0) special_onefive = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) special_onefive = 1;
+      else error->all(FLERR,"Illegal special_bonds command");
+      if (special_onefive && atom->nspecial15_flag == 0)
+	error->all(FLERR,"Cannot set special_bonds one/five if "
+		   "atom style does not support it");
+      iarg += 2;
     } else error->all(FLERR,"Illegal special_bonds command");
   }
 
diff --git a/src/force.h b/src/force.h
index 09e13c7bd1..54e0938bc7 100644
--- a/src/force.h
+++ b/src/force.h
@@ -115,7 +115,8 @@ class Force : protected Pointers {
   int special_dihedral;      // 0 if defined dihedrals are ignored
                              // 1 if only weight 1,4 atoms if in a dihedral
   int special_extra;         // extra space for added bonds
-
+  int special_onefive;       // 0 if 1-5 neighbors are not stored, 1 if yes
+  
   Force(class LAMMPS *);
   ~Force();
   void init();
diff --git a/src/input.cpp b/src/input.cpp
index 50e0d45aa0..611a240ffc 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1815,6 +1815,7 @@ void Input::special_bonds()
   double lj3 = force->special_lj[3];
   double coul2 = force->special_coul[2];
   double coul3 = force->special_coul[3];
+  int onefive = force->special_onefive;
   int angle = force->special_angle;
   int dihedral = force->special_dihedral;
 
@@ -1825,6 +1826,7 @@ void Input::special_bonds()
   if (domain->box_exist && atom->molecular == Atom::MOLECULAR) {
     if (lj2 != force->special_lj[2] || lj3 != force->special_lj[3] ||
         coul2 != force->special_coul[2] || coul3 != force->special_coul[3] ||
+        onefive != force->special_onefive ||
         angle != force->special_angle ||
         dihedral != force->special_dihedral) {
       Special special(lmp);
diff --git a/src/memory.h b/src/memory.h
index 5171a4a718..67aadfe26f 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -361,10 +361,10 @@ class Memory : protected Pointers {
     array = nullptr;
   }
 
-  /* ----------------------------------------------------------------------
-   create a 3d array with
-   1st index from n1lo to n1hi inclusive,
-   2nd index from n2lo to n2hi inclusive,
+/* ----------------------------------------------------------------------
+   create a 3d array with all 3 indices offset
+   1st index from n1lo to n1hi inclusive
+   2nd index from n2lo to n2hi inclusive
    3rd index from n3lo to n3hi inclusive
    cannot grow it
 ------------------------------------------------------------------------- */
@@ -512,8 +512,8 @@ class Memory : protected Pointers {
     array = nullptr;
   }
 
-  /* ----------------------------------------------------------------------
-   create a 4d array with indices
+/* ----------------------------------------------------------------------
+   create a 4d array with indices 2,3,4 offset
    2nd index from n2lo to n2hi inclusive
    3rd index from n3lo to n3hi inclusive
    4th index from n4lo to n4hi inclusive
@@ -545,8 +545,8 @@ class Memory : protected Pointers {
     return nullptr;
   }
 
-  /* ----------------------------------------------------------------------
-   free a 4d array with indices 2,3, and 4 offset
+/* ----------------------------------------------------------------------
+   free a 4d array with indices 2,3,4 offset
 ------------------------------------------------------------------------- */
 
   template <typename TYPE>
@@ -560,7 +560,55 @@ class Memory : protected Pointers {
     array = nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
+   create a 4d array with indices 1,2,3 offset
+   1st index from n1lo to n2hi inclusive
+   2nd index from n3lo to n3hi inclusive
+   3rd index from n4lo to n4hi inclusive
+   cannot grow it
+------------------------------------------------------------------------- */
+
+  template <typename TYPE>
+  TYPE ****create4d_offset_last(TYPE ****&array, int n1lo, int n1hi,
+				int n2lo, int n2hi, int n3lo, int n3hi, int n4,
+				const char *name)
+  {
+    int n1 = n1hi - n1lo + 1;
+    int n2 = n2hi - n2lo + 1;
+    int n3 = n3hi - n3lo + 1;
+    create(array,n1,n2,n3,n4,name);
+
+    bigint m = ((bigint) n1) * n2;
+    for (bigint i = 0; i < m; i++) array[0][i] -= n3lo;
+    for (int i = 0; i < n1; i++) array[i] -= n2lo;
+    array -= n1lo;
+    return array;
+  }
+
+  template <typename TYPE>
+  TYPE ****create4d_offset_last(TYPE *****& /*array*/, int /*n1lo*/, int /*n1hi*/,
+				int /*n2lo*/, int /*n2hi*/,
+				int /*n3lo*/, int /*n3hi*/, int /*n4*/,
+				const char *name)
+  {fail(name); return nullptr;}
+
+/* ----------------------------------------------------------------------
+   free a 4d array with indices 1,2,3 offset
+------------------------------------------------------------------------- */
+
+  template <typename TYPE>
+  void destroy4d_offset_last(TYPE ****&array,
+			     int n1_offset, int n2_offset, int n3_offset)
+  {
+    if (array == nullptr) return;
+    sfree(&array[n1_offset][n2_offset][n3_offset][0]);
+    sfree(&array[n1_offset][n2_offset][n3_offset]);
+    sfree(&array[n1_offset][n2_offset]);
+    sfree(&array[n1_offset]);
+    array = nullptr;
+  }
+      
+/* ----------------------------------------------------------------------
    create a 5d array
 ------------------------------------------------------------------------- */
 
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index b7217926ca..0ee4051d4b 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -493,8 +493,8 @@ void Neighbor::init()
   // flag = 0 if both LJ/Coulomb special values are 0.0
   // flag = 1 if both LJ/Coulomb special values are 1.0
   // flag = 2 otherwise or if KSpace solver is enabled
-  // pairwise portion of KSpace solver uses all 1-2,1-3,1-4 neighbors
-  // or selected Coulomb-approixmation pair styles require it
+  // b/c pairwise portion of KSpace solver uses all 1-2,1-3,1-4 neighbors
+  // some Coulomb-approximation pair styles also require it (below)
 
   if (force->special_lj[1] == 0.0 && force->special_coul[1] == 0.0)
     special_flag[1] = 0;
@@ -514,10 +514,10 @@ void Neighbor::init()
     special_flag[3] = 1;
   else special_flag[3] = 2;
 
-  // We cannot remove special neighbors with kspace or kspace-like pair styles
-  // as the exclusion needs to remove the full coulomb and not the damped interaction.
-  // Special treatment is required for hybrid pair styles since Force::pair_match()
-  // will only return a non-null pointer if there is only one substyle of the kind.
+  // cannot remove special neighbors with kspace or kspace-like pair styles
+  //   b/c exclusion needs to remove the full coulomb and not the damped interaction
+  // special treatment required for hybrid pair styles since Force::pair_match()
+  //   will only return a non-NULL pointer if there is only one substyle of the kind
 
   if (force->kspace) {
     special_flag[1] = special_flag[2] = special_flag[3] = 2;
@@ -526,7 +526,8 @@ void Neighbor::init()
     if (ph) {
       int flag=0;
       for (int isub=0; isub < ph->nstyles; ++isub) {
-        if (force->pair_match("coul/wolf",0,isub)
+        if (force->pair_match("amoeba",0,isub)
+            || force->pair_match("coul/wolf",0,isub)
             || force->pair_match("coul/dsf",0,isub)
             || force->pair_match("coul/exclude",0)
             || force->pair_match("thole",0,isub))
@@ -535,7 +536,8 @@ void Neighbor::init()
       if (flag)
         special_flag[1] = special_flag[2] = special_flag[3] = 2;
     } else {
-      if (force->pair_match("coul/wolf",0)
+      if (force->pair_match("amoeba",0)
+          || force->pair_match("coul/wolf",0)
           || force->pair_match("coul/dsf",0)
           || force->pair_match("coul/exclude",0)
           || force->pair_match("thole",0))
diff --git a/src/pair.h b/src/pair.h
index f37c0732ed..5f3230f23b 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -190,6 +190,12 @@ class Pair : protected Pointers {
   virtual void unpack_forward_comm(int, int, double *) {}
   virtual int pack_reverse_comm(int, int, double *) { return 0; }
   virtual void unpack_reverse_comm(int, int *, double *) {}
+  
+  virtual void pack_forward_grid(int, void *, int, int *) {}
+  virtual void unpack_forward_grid(int, void *, int, int *) {}
+  virtual void pack_reverse_grid(int, void *, int, int *) {}
+  virtual void unpack_reverse_grid(int, void *, int, int *) {}
+  
   virtual double memory_usage();
 
   void set_copymode(int value) { copymode = value; }
diff --git a/src/special.cpp b/src/special.cpp
index dcc0d0c0ad..316979377d 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -35,7 +35,7 @@ Special::Special(LAMMPS *lmp) : Pointers(lmp)
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
 
-  onetwo = onethree = onefour = nullptr;
+  onetwo = onethree = onefour = onefive = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -45,12 +45,13 @@ Special::~Special()
   memory->destroy(onetwo);
   memory->destroy(onethree);
   memory->destroy(onefour);
+  memory->destroy(onefive);
 }
 
 /* ----------------------------------------------------------------------
-   create 1-2, 1-3, 1-4 lists of topology neighbors
-   store in onetwo, onethree, onefour for each atom
-   store 3 counters in nspecial[i]
+   create 1-2, 1-3, 1-4 lists of topology neighbors, 1-5 list is optional
+   store in onetwo, onethree, onefour, onefive for each atom
+   store first 3 counters in nspecial[i], and 4th in nspecial15[i]
 ------------------------------------------------------------------------- */
 
 void Special::build()
@@ -69,9 +70,14 @@ void Special::build()
     utils::logmesg(lmp,mesg);
   }
 
+  // set onefive_flag if special_bonds command set it
+
+  onefive_flag = force->special_onefive;
+  
   // initialize nspecial counters to 0
 
   int **nspecial = atom->nspecial;
+  int *nspecial15 = atom->nspecial15;
   int nlocal = atom->nlocal;
 
   for (int i = 0; i < nlocal; i++) {
@@ -80,6 +86,10 @@ void Special::build()
     nspecial[i][2] = 0;
   }
 
+  if (onefive_flag) {
+    for (int i = 0; i < nlocal; i++) nspecial15[i] = 0;
+  }
+  
   // setup atomIDs and procowner vectors in rendezvous decomposition
 
   atom_owners();
@@ -96,8 +106,10 @@ void Special::build()
     utils::logmesg(lmp,"{:>6} = max # of 1-2 neighbors\n",maxall);
 
   // done if special_bond weights for 1-3, 1-4 are set to 1.0
-
-  if (force->special_lj[2] == 1.0 && force->special_coul[2] == 1.0 &&
+  // onefive_flag must also be off, else 1-4 is needed to create 1-5
+  
+  if (!onefive_flag &&
+      force->special_lj[2] == 1.0 && force->special_coul[2] == 1.0 &&
       force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
     dedup();
     combine();
@@ -119,8 +131,10 @@ void Special::build()
     utils::logmesg(lmp,"{:>6} = max # of 1-3 neighbors\n",maxall);
 
   // done if special_bond weights for 1-4 are set to 1.0
-
-  if (force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
+  // onefive_flag must also be off, else 1-4 is needed to create 1-5
+  
+  if (!onefive_flag &&
+      force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
     dedup();
     if (force->special_angle) angle_trim();
     combine();
@@ -141,7 +155,17 @@ void Special::build()
   if (me == 0)
     utils::logmesg(lmp,"{:>6} = max # of 1-4 neighbors\n",maxall);
 
-  // finish processing the onetwo, onethree, onefour lists
+  // optionally store 1-5 neighbors
+  // tally nspecial15[i] = # of 1-5 neighbors of atom i
+  // create onefive[i] = list of 1-5 neighbors for atom i
+
+  if (onefive_flag) {
+    onefive_build();
+    if (me == 0)
+      utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-5 neighbors\n",maxall));
+  }
+
+  // finish processing the onetwo, onethree, onefour, onefive lists
 
   dedup();
   if (force->special_angle) angle_trim();
@@ -150,7 +174,6 @@ void Special::build()
   fix_alteration();
   memory->destroy(procowner);
   memory->destroy(atomIDs);
-
   timer_output(time1);
 }
 
@@ -450,7 +473,7 @@ void Special::onefour_build()
   // setup input buf to rendezvous comm
   // datums = pairs of onethree and onetwo partners where onethree is unknown
   //          these pairs are onefour neighbors
-  //          datum = onetwo ID, onetwo ID
+  //          datum = onethree ID, onetwo ID
   // owning proc for each datum = onethree ID % nprocs
 
   nsend = 0;
@@ -521,8 +544,113 @@ void Special::onefour_build()
   memory->sfree(outbuf);
 }
 
+/* ----------------------------------------------------------------------
+   optional onefive build
+   uses rendezvous comm
+------------------------------------------------------------------------- */
+
+void Special::onefive_build()
+{
+  int i,j,k,m,proc;
+
+  int **nspecial = atom->nspecial;
+  int *nspecial15 = atom->nspecial15;
+  int nlocal = atom->nlocal;
+
+  // nsend = # of my datums to send
+
+  int nsend = 0;
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < nspecial[i][2]; j++) {
+      m = atom->map(onefour[i][j]);
+      if (m < 0 || m >= nlocal) nsend += nspecial[i][0];
+    }
+  }
+
+  int *proclist;
+  memory->create(proclist,nsend,"special:proclist");
+  PairRvous *inbuf = (PairRvous *)
+    memory->smalloc((bigint) nsend*sizeof(PairRvous),"special:inbuf");
+
+  // setup input buf to rendezvous comm
+  // datums = pairs of onefour and onetwo partners where onefour is unknown
+  //          these pairs are onefive neighbors
+  //          datum = onefour ID, onetwo ID
+  // owning proc for each datum = onefour ID % nprocs
+
+  nsend = 0;
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < nspecial[i][2]; j++) {
+      m = atom->map(onefour[i][j]);
+      if (m >= 0 && m < nlocal) continue;
+      proc = onefour[i][j] % nprocs;
+      for (k = 0; k < nspecial[i][0]; k++) {
+        proclist[nsend] = proc;
+        inbuf[nsend].atomID = onefour[i][j];
+        inbuf[nsend].partnerID = onetwo[i][k];
+        nsend++;
+      }
+    }
+  }
+
+  // perform rendezvous operation
+
+  char *buf;
+  int nreturn = comm->rendezvous(RVOUS,nsend,(char *) inbuf,sizeof(PairRvous),
+                                 0,proclist,
+                                 rendezvous_pairs,0,buf,sizeof(PairRvous),
+                                 (void *) this);
+  PairRvous *outbuf = (PairRvous *) buf;
+
+  memory->destroy(proclist);
+  memory->sfree(inbuf);
+
+  // set nspecial15 and onefive for all owned atoms
+  // based on owned info plus rendezvous output info
+  // output datums = pairs of atoms that are 1-5 neighbors
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < nspecial[i][2]; j++) {
+      m = atom->map(onefour[i][j]);
+      if (m >= 0 && m < nlocal) nspecial15[m] += nspecial[i][0];
+    }
+  }
+
+  for (m = 0; m < nreturn; m++) {
+    i = atom->map(outbuf[m].atomID);
+    nspecial15[i]++;
+  }
+
+  int max = 0;
+  for (i = 0; i < nlocal; i++)
+    max = MAX(max,nspecial15[i]);
+
+  MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+  memory->create(onefive,nlocal,maxall,"special:onefive");
+
+  for (i = 0; i < nlocal; i++) nspecial15[i] = 0;
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < nspecial[i][2]; j++) {
+      m = atom->map(onefour[i][j]);
+      if (m < 0 || m >= nlocal) continue;
+      for (k = 0; k < nspecial[i][0]; k++) {
+        onefive[m][nspecial15[m]++] = onetwo[i][k];
+      }
+    }
+  }
+
+  for (m = 0; m < nreturn; m++) {
+    i = atom->map(outbuf[m].atomID);
+    onefive[i][nspecial15[i]++] = outbuf[m].partnerID;
+  }
+
+  memory->sfree(outbuf);
+}
+
 /* ----------------------------------------------------------------------
    remove duplicates within each of onetwo, onethree, onefour individually
+   also dedup onefive if enabled
 ------------------------------------------------------------------------- */
 
 void Special::dedup()
@@ -536,15 +664,18 @@ void Special::dedup()
 
   // use map to cull duplicates
   // exclude original atom explicitly
-  // adjust onetwo, onethree, onefour values to reflect removed duplicates
+  // adjust onetwo, onethree, onefour, onefive values to remove duplicates
   // must unset map for each atom
 
   int **nspecial = atom->nspecial;
+  int *nspecial15 = atom->nspecial15;
   tagint *tag = atom->tag;
   int nlocal = atom->nlocal;
 
   int unique;
 
+  // dedup onetwo
+  
   for (i = 0; i < nlocal; i++) {
     unique = 0;
     atom->map_one(tag[i],0);
@@ -560,6 +691,8 @@ void Special::dedup()
     for (j = 0; j < unique; j++) atom->map_one(onetwo[i][j],-1);
   }
 
+  // dedup onethree
+
   for (i = 0; i < nlocal; i++) {
     unique = 0;
     atom->map_one(tag[i],0);
@@ -574,6 +707,8 @@ void Special::dedup()
     atom->map_one(tag[i],-1);
     for (j = 0; j < unique; j++) atom->map_one(onethree[i][j],-1);
   }
+ 
+  // dedup onefour
 
   for (i = 0; i < nlocal; i++) {
     unique = 0;
@@ -590,6 +725,25 @@ void Special::dedup()
     for (j = 0; j < unique; j++) atom->map_one(onefour[i][j],-1);
   }
 
+  // dedup onefive
+
+  if (onefive_flag) {
+    for (i = 0; i < nlocal; i++) {
+      unique = 0;
+      atom->map_one(tag[i],0);
+      for (j = 0; j < nspecial15[i]; j++) {
+	m = onefive[i][j];
+	if (atom->map(m) < 0) {
+	  onefive[i][unique++] = m;
+	  atom->map_one(m,0);
+	}
+      }
+      nspecial15[i] = unique;
+      atom->map_one(tag[i],-1);
+      for (j = 0; j < unique; j++) atom->map_one(onefive[i][j],-1);
+    }
+  }
+
   // re-create map
 
   atom->map_init(0);
@@ -601,6 +755,7 @@ void Special::dedup()
    concatenate onetwo, onethree, onefour into master atom->special list
    remove duplicates between 3 lists, leave dup in first list it appears in
    convert nspecial[0], nspecial[1], nspecial[2] into cumulative counters
+   if 1-5 is enabled, reset nspecial15/special15 to remove dups with 1-2,1-3,1-4
 ------------------------------------------------------------------------- */
 
 void Special::combine()
@@ -612,6 +767,7 @@ void Special::combine()
   MPI_Comm_rank(world,&me);
 
   int **nspecial = atom->nspecial;
+  int *nspecial15 = atom->nspecial15;
   tagint *tag = atom->tag;
   int nlocal = atom->nlocal;
 
@@ -624,13 +780,15 @@ void Special::combine()
   atom->map_clear();
 
   // unique = # of unique nspecial neighbors of one atom
+  // unique15 = ditto for 1-5 interactions
   // cull duplicates using map to check for them
   // exclude original atom explicitly
   // must unset map for each atom
 
-  int unique;
+  int unique,unique15;
   int maxspecial = 0;
-
+  int maxspecial15 = 0;
+  
   for (i = 0; i < nlocal; i++) {
     unique = 0;
     atom->map_one(tag[i],0);
@@ -659,15 +817,30 @@ void Special::combine()
 
     maxspecial = MAX(maxspecial,unique);
 
+    if (onefive_flag) {
+      unique15 = 0;
+      for (j = 0; j < nspecial15[i]; j++) {
+	m = onefive[i][j];
+	if (atom->map(m) < 0) {
+	  unique15++;
+	  atom->map_one(m,0);
+	}
+      }
+      maxspecial15 = MAX(maxspecial15,unique15);
+    }
+
     atom->map_one(tag[i],-1);
     for (j = 0; j < nspecial[i][0]; j++) atom->map_one(onetwo[i][j],-1);
     for (j = 0; j < nspecial[i][1]; j++) atom->map_one(onethree[i][j],-1);
     for (j = 0; j < nspecial[i][2]; j++) atom->map_one(onefour[i][j],-1);
+    if (onefive_flag)
+      for (j = 0; j < nspecial15[i]; j++) atom->map_one(onefive[i][j],-1);
   }
 
-  // if atom->maxspecial has been updated before, make certain
-  // we do not reset it to a smaller value. Since atom->maxspecial
-  // is initialized to 1, this ensures that it is larger than zero.
+  // if atom->maxspecial has been updated before,
+  //   make certain it is not reset to a smaller value
+  // since atom->maxspecial is initialized to 1,
+  //   this ensures that it stays larger than zero
 
   maxspecial = MAX(atom->maxspecial,maxspecial);
 
@@ -702,12 +875,23 @@ void Special::combine()
     memory->create(atom->special,atom->nmax,atom->maxspecial,"atom:special");
   }
 
-  tagint **special = atom->special;
+  // if 1-5 is enabled, similarly compute global maxspecial15 and reallocate
+
+  if (onefive_flag) {
+    maxspecial15 = MAX(atom->maxspecial15,maxspecial15);
+    MPI_Allreduce(&maxspecial15,&atom->maxspecial15,1,MPI_INT,MPI_MAX,world);
+    memory->destroy(atom->special15);
+    memory->create(atom->special15,atom->nmax,atom->maxspecial15,"atom:special15");
+  }
 
   // ----------------------------------------------------
   // fill special array with 1-2, 1-3, 1-4 neighs for each atom
+  // optionally fill special15 array with 1-5 neighs
   // ----------------------------------------------------
 
+  tagint **special = atom->special;
+  tagint **special15 = atom->special15;
+
   // again use map to cull duplicates
   // exclude original atom explicitly
   // adjust nspecial[i] values to reflect removed duplicates
@@ -744,8 +928,22 @@ void Special::combine()
     }
     nspecial[i][2] = unique;
 
+    if (onefive_flag) {
+      unique15 = 0;
+      for (j = 0; j < nspecial15[i]; j++) {
+	m = onefive[i][j];
+	if (atom->map(m) < 0) {
+	  special15[i][unique15++] = m;
+	  atom->map_one(m,0);
+	}
+      }
+      nspecial15[i] = unique15;
+    }
+
     atom->map_one(tag[i],-1);
     for (j = 0; j < nspecial[i][2]; j++) atom->map_one(special[i][j],-1);
+    if (onefive_flag)
+      for (j = 0; j < nspecial15[i]; j++) atom->map_one(special15[i][j],-1);
   }
 
   // re-create map
diff --git a/src/special.h b/src/special.h
index 8fb39ea563..db78d71aa1 100644
--- a/src/special.h
+++ b/src/special.h
@@ -27,7 +27,8 @@ class Special : protected Pointers {
  private:
   int me, nprocs;
   int maxall;
-  tagint **onetwo, **onethree, **onefour;
+  int onefive_flag;
+  tagint **onetwo,**onethree,**onefour,**onefive;
 
   // data used by rendezvous callback methods
 
@@ -51,6 +52,7 @@ class Special : protected Pointers {
   void onetwo_build_newton_off();
   void onethree_build();
   void onefour_build();
+  void onefive_build();
 
   void dedup();
   void angle_trim();
diff --git a/tools/README b/tools/README
index eb329e27cd..ce301aef67 100644
--- a/tools/README
+++ b/tools/README
@@ -48,6 +48,7 @@ singularity            Singularity container descriptions suitable for LAMMPS de
 smd                    convert Smooth Mach Dynamics triangles to VTK
 spin                   perform a cubic polynomial interpolation of a GNEB MEP
 swig                   Interface file and demo scripts for SWIG wrappers for the LAMMPS C library interface
+tinker2lmp.py          convert Tinker input files to LAMMPS input files
 valgrind               suppression files for use with valgrind's memcheck tool
 vim                    add-ons to VIM editor for editing LAMMPS input scripts
 xmgrace                a collection of scripts to generate xmgrace plots
diff --git a/tools/tinker2lmp.py b/tools/tinker2lmp.py
new file mode 100644
index 0000000000..3f5bb90f8a
--- /dev/null
+++ b/tools/tinker2lmp.py
@@ -0,0 +1,913 @@
+#!/bin/env python
+
+# convert a Tinker XYZ file + PRM file to a LAMMPS data file
+
+# Syntax: python tinker2lmp.py -switch args -switch args ...
+#   -xyz file = Tinker XYZ file name (required)
+#   -amoeba file = AMOEBA PRM force field file name (required, or hippo)
+#   -hippo file = HIPPO PRM force field file name (required, or amoeba)
+#   -data file = LAMMPS data file to output (required)
+#   -nopbc = non-periodic system (default)
+#   -pbc xhi yhi zhi = periodic system from 0 to hi in each dimension (optional)
+
+import sys,os,math
+path = os.environ["LAMMPS_PYTHON_TOOLS"]
+sys.path.append(path)
+from data import data
+
+BIG = 1.0e20
+DELTA = 0.001     # delta on LAMMPS shrink-wrap box size, in Angstroms
+
+# ----------------------
+# methods and classes
+# ----------------------
+
+# print an error message and exit
+
+def error(txt=""):
+  if not txt:
+    print "Syntax: tinker2lmp.py -switch args ..."
+    print "  -xyz file"
+    print "  -amoeba file"
+    print "  -hippo file"
+    print "  -data file"
+    print "  -nopbc"
+    print "  -pbc xhi yhi zhi"
+  else: print "ERROR:",txt
+  sys.exit()
+
+# read and store values from a Tinker xyz file
+
+class XYZfile:
+  def __init__(self,file):
+    lines = open(file,'r').readlines()
+    natoms = int(lines[0].split()[0])
+    id = []
+    type = []
+    x = []
+    y = []
+    z = []
+    bonds = []
+    
+    for line in lines[1:natoms+1]:
+      words = line.split()
+      id.append(int(words[0]))
+      x.append(words[2])
+      y.append(words[3])
+      z.append(words[4])
+      type.append(int(words[5]))
+      blist = words[6:]
+      blist = [int(one) for one in blist]
+      bonds.append(blist)
+      
+    self.natoms = natoms
+    self.id = id
+    self.type = type
+    self.x = x
+    self.y = y
+    self.z = z
+    self.bonds = bonds
+
+  # triplet of atoms in an angle = atom 1,2,3
+  # atom2 is center atom
+  # nbonds = number of atoms which atom2 is bonded to
+  # hcount = # of H atoms which atom2 is bonded to, excluding atom1 and atom3
+    
+  def angle_hbond_count(self,atom1,atom2,atom3,lmptype,lmpmass):
+    bondlist = self.bonds[atom2-1]
+    nbonds = len(bondlist)
+    
+    hcount = 0
+    for bondID in bondlist:
+      if atom1 == bondID: continue
+      if atom3 == bondID: continue
+      massone = lmpmass[lmptype[bondID-1]-1]
+      if int(massone+0.5) == 1: hcount += 1
+      
+    return nbonds,hcount
+      
+# read and store select values from a Tinker force field PRM file
+# ntypes = # of Tinker types
+# per-type values: class and mass
+# scalar force field params in Force Field Definition section
+# bond, angle, dihedral coeffs indexed by Tinker classes
+
+class PRMfile:
+  def __init__(self,file):
+    lines = open(file,'r').readlines()
+    self.nlines = len(lines)
+    self.lines = lines
+
+    self.force_field_definition()
+    self.classes,self.masses = self.peratom()
+    self.polgroup = self.polarize()
+    self.bondparams = self.bonds()
+    self.angleparams = self.angles()
+    self.bondangleparams = self.bondangles()
+    self.torsionparams = self.torsions()
+    self.ntypes = len(self.masses)
+
+  def force_field_definition(self):
+    iline = self.find_section("Force Field Definition")
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "bond-cubic": self.bond_cubic = float(words[1])
+        elif words[0] == "bond-quartic": self.bond_quartic = float(words[1])
+        elif words[0] == "angle-cubic": self.angle_cubic = float(words[1])
+        elif words[0] == "angle-quartic": self.angle_quartic = float(words[1])
+        elif words[0] == "angle-pentic": self.angle_pentic = float(words[1])
+        elif words[0] == "angle-sextic": self.angle_sextic = float(words[1])
+      iline += 1
+      
+  def peratom(self):
+    classes = []
+    masses = []
+    iline = self.find_section("Atom Type Definitions")
+    if iline < 0: return classes,masses
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        # NOTE: assumes atom entries are numbered consecutively
+        if words[0] == "atom":
+          classes.append(int(words[2]))
+          masses.append(float(words[-2]))
+      iline += 1
+    return classes,masses
+
+  def polarize(self):
+    polgroup = []
+    iline = self.find_section("Dipole Polarizability Parameters")
+    if iline < 0: return polgroup
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        # trim off any end-of-line comments
+        if "!!" in words: words = words[:words.index("!!")]
+        # NOTE: assumes polarize entries are numbered consecutively
+        if words[0] == "polarize":
+          if amoeba: bondtypes = words[4:]
+          if hippo: bondtypes = words[3:]
+          bondtypes = [int(one) for one in bondtypes]
+          polgroup.append(bondtypes)
+      iline += 1
+    return polgroup
+
+  # convert PRMfile params to LAMMPS bond_style class2 params
+  
+  def bonds(self):
+    params = []
+    iline = self.find_section("Bond Stretching Parameters")
+    if iline < 0: return params
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "bond":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          value1 = float(words[3])
+          value2 = float(words[4])
+          lmp1 = value2
+          lmp2 = value1
+          lmp3 = self.bond_cubic * value1
+          lmp4 = self.bond_quartic * value1
+          params.append((class1,class2,lmp1,lmp2,lmp3,lmp4))
+      iline += 1
+    return params
+    
+  # convert PRMfile params to LAMMPS angle_style class2/p6 params
+  # line may have prefactor plus 1,2,3 angle0 params
+  # save prefactor/angle0 pairs as option 1,2,3
+  
+  def angles(self):
+    r2d = 180.0 / math.pi
+    params = []
+    iline = self.find_section("Angle Bending Parameters")
+    if iline < 0: return params
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "angle" or words[0] == "anglep":
+          if words[0] == "angle": pflag = 0
+          if words[0] == "anglep": pflag = 1
+          
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          value1 = float(words[4])
+          value2 = float(words[5])
+          option1 = ()
+          option2 = ()
+          option3 = ()
+
+          lmp1 = value2
+          lmp2 = value1
+          lmp3 = self.angle_cubic * value1 * r2d
+          lmp4 = self.angle_quartic * value1 * r2d*r2d
+          lmp5 = self.angle_pentic * value1 * r2d*r2d*r2d
+          lmp6 = self.angle_sextic * value1 * r2d*r2d*r2d*r2d
+          
+          option1 = (pflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+          
+          if len(words) >= 7:
+            value3 = float(words[6])
+            lmp1 = value3
+            option2 = (pflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+            
+          if len(words) == 8:
+            value4 = float(words[7])
+            lmp1 = value4
+            option3 = (pflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+
+          if not option2 and not option3:
+            params.append((class1,class2,class3,[option1]))
+          elif not option3:
+            params.append((class1,class2,class3,[option1,option2]))
+          else:
+            params.append((class1,class2,class3,[option1,option2,option3]))
+          
+      iline += 1
+    return params
+
+  # convert PRMfile params to LAMMPS angle_style class2/p6 bondangle params
+  # lmp3,lmp4 = equilibrium bond lengths for 2 bonds in angle
+  #   need to find these values in self.bondparams
+  #   put them in a dictionary for efficient searching
+  
+  def bondangles(self):
+    params = []
+    iline = self.find_section("Stretch Bend Parameters")
+    if iline < 0: return params
+    iline += 3
+
+    bdict = {}
+    for m,params in enumerate(self.bondparams):
+      bdict[(params[0],params[1])] = params[2]
+    
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "strbnd":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          value1 = float(words[4])
+          value2 = float(words[5])
+          lmp1 = value1
+          lmp2 = value2
+          lmp3 = lmp4 = 0.0
+          if (class2,class1) in bdict: lmp3 = bdict[(class2,class1)]
+          if (class1,class2) in bdict: lmp3 = bdict[(class1,class2)]
+          if (class2,class3) in bdict: lmp4 = bdict[(class2,class3)]
+          if (class3,class2) in bdict: lmp4 = bdict[(class3,class2)]
+          if lmp3 == 0.0 or lmp4 == 0.0:
+            print "Bond in BondAngle term not found",class1,class2,class3
+            sys.exit()
+          params.append((class1,class2,class3,lmp1,lmp2,lmp3,lmp4))
+      iline += 1
+    return params
+
+  def torsions(self):
+    params = []
+    iline = self.find_section("Torsional Parameters")
+    if iline < 0: return params
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "torsion":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          class4 = int(words[4])
+          value1 = words[5]
+          value2 = words[6]
+          value3 = words[7]
+          value4 = words[8]
+          value5 = words[9]
+          value6 = words[10]
+          value7 = words[11]
+          value8 = words[12]
+          value9 = words[13]
+          params.append((class1,class2,class3,class4,
+                         value1,value2,value3,value4,value5,
+                         value6,value7,value8,value9))
+      iline += 1
+    return params
+    
+  def find_section(self,txt):
+    txt = "##  %s  ##" % txt
+    for iline,line in enumerate(self.lines):
+      if txt in line: return iline
+    return -1
+
+# ----------------------------------------
+# main program
+# ----------------------------------------
+    
+args = sys.argv[1:]
+narg = len(args)
+
+# process args
+
+amoeba = hippo = 0
+xyzfile = ""
+prmfile = ""
+datafile = ""
+pbcflag = 0
+
+iarg = 0
+while iarg < narg:
+  if args[iarg] == "-xyz":
+    if iarg + 2 > narg: error()
+    xyzfile = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-amoeba":
+    if iarg + 2 > narg: error()
+    amoeba = 1
+    prmfile = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-hippo":
+    if iarg + 2 > narg: error()
+    hippo = 1
+    prmfile = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-data":
+    if iarg + 2 > narg: error()
+    datafile = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-nopbc":
+    pbcflag = 0
+    iarg += 1
+  elif args[iarg] == "-pbc":
+    if iarg + 4 > narg: error()
+    pbcflag = 1
+    xhi = float(args[iarg+1])
+    yhi = float(args[iarg+2])
+    zhi = float(args[iarg+3])
+    boxhi = [xhi,yhi,zhi]
+    iarg += 4
+  else: error()
+
+# error check
+
+if not xyzfile: error("xyzfile not specified")
+if not prmfile: error("prmfile not specified")
+if not datafile: error("datafile not specified")
+
+# read Tinker xyz and prm files
+
+xyz = XYZfile(xyzfile)
+prm = PRMfile(prmfile)
+
+# create LAMMPS box bounds based on pbcflag
+
+natoms = xyz.natoms
+x = xyz.x
+y = xyz.y
+z = xyz.z
+
+if pbcflag:
+  boxlo = [0,0,0]
+else:
+  xlo = ylo = zlo = BIG
+  xhi = yhi = zhi = -BIG
+  for i in xrange(natoms):
+    xlo = min(xlo,float(x[i]))
+    ylo = min(ylo,float(y[i]))
+    zlo = min(zlo,float(z[i]))
+    xhi = max(xhi,float(x[i]))
+    yhi = max(yhi,float(y[i]))
+    zhi = max(zhi,float(z[i]))  
+  boxlo = [xlo-DELTA,ylo-DELTA,zlo-DELTA]
+  boxhi = [xhi+DELTA,yhi+DELTA,zhi+DELTA]
+
+# ----------------------------------------
+# create LAMMPS atom types for each unique Tinker per-type mass
+# NOTE: maybe should assign LAMMPS types in a different way,
+#       e.g. one LAMMPS type for each used Tinker type
+# ----------------------------------------
+
+# ntypes = # of LAMMPS atoms types = unique Tinker masses
+# lmptype = which LAMMPS type for each atom (1 to Ntypes)
+# lmpmass = list of per-type masses
+# ttype = list of Tinker types for each atom (1 to prm.ntypes)
+# tink2lmp = mapping of Tinker types to LAMMPS types
+
+natoms = xyz.natoms
+ttype = xyz.type
+tmasses = prm.masses
+
+ntypes = 0
+lmptype = []
+lmpmass = []
+tink2lmp = {}
+
+for itype in ttype:
+  if itype not in tink2lmp:
+    mass = tmasses[itype-1]
+    if mass not in lmpmass:
+      ntypes += 1
+      lmpmass.append(mass)
+      jtype = ntypes
+    else: jtype = lmpmass.index(mass) + 1
+    tink2lmp[itype] = jtype
+  lmptype.append(tink2lmp[itype])
+
+# ----------------------------------------
+# identify molecules from Tinker bond connectivity
+# ----------------------------------------
+
+# molID = which molecule each atom is in (1 to Nmol)
+# use stack to store IDs of atoms to recursively loop over
+
+natoms = xyz.natoms
+id = xyz.id
+bonds = xyz.bonds
+
+molID = natoms*[0]
+nmol = 0
+
+for i in id:
+  if molID[i-1] > 0: continue
+  nmol += 1
+  molID[i-1] = nmol
+  stack = [i]
+  while stack:
+    j = stack.pop()
+    for k in bonds[j-1]:
+      if molID[k-1] == 0:
+        molID[k-1] = nmol
+        stack.append(k)
+
+# ----------------------------------------
+# create lists of bonds, angles, dihedrals
+# ----------------------------------------
+
+# create blist = list of bonds
+# avoid double counting by requiring atom1 < atom2
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+blist = []
+
+for atom1 in id:
+  for atom2 in bonds[atom1-1]:
+    if atom1 < atom2:
+      blist.append((atom1,atom2))
+
+# create alist = list of angles
+# generate topology by double loop over bonds of center atom2
+# avoid double counting by requiring atom1 < atom3
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+alist = []
+
+for atom2 in id:
+  for atom1 in bonds[atom2-1]:
+    for atom3 in bonds[atom2-1]:
+      if atom3 == atom1: continue
+      if atom1 < atom3:
+        alist.append((atom1,atom2,atom3))
+
+# create dlist = list of dihedrals
+# generate topology via triple loop over neighbors of dihedral atom2
+#   double loop over bonds of atom2
+#   additional loop over bonds of atom3
+# avoid double counting by requiring atom1 < atom3
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+dlist = []
+
+for atom2 in id:
+  for atom1 in bonds[atom2-1]:
+    for atom3 in bonds[atom2-1]:
+      if atom3 == atom1: continue
+      for atom4 in bonds[atom3-1]:
+        if atom4 == atom2 or atom4 == atom1: continue
+        if atom1 < atom3:
+          dlist.append((atom1,atom2,atom3,atom4))
+
+# ----------------------------------------
+# create lists of bond/angle/dihedral types
+# ----------------------------------------
+
+# generate btype = LAMMPS type of each bond
+# generate bparams = LAMMPS params for each bond type
+# flags[i] = which LAMMPS bond type (1-N) the Ith Tinker PRM file bond is
+#        0 = none
+# convert prm.bondparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.bondparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+bdict = {}
+for m,params in enumerate(prm.bondparams):
+  bdict[(params[0],params[1])] = (m,params)
+         
+flags = len(prm.bondparams)*[0]
+btype = []
+bparams = []
+
+for atom1,atom2 in blist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  
+  if (c1,c2) in bdict: m,params = bdict[(c1,c2)]
+  elif (c2,c1) in bdict: m,params = bdict[(c2,c1)]
+  else:
+    print "Bond not found",atom1,atom2,c1,c2
+    sys.exit()
+    
+  if not flags[m]:
+    v1,v2,v3,v4 = params[2:]
+    bparams.append((v1,v2,v3,v4))
+    flags[m] = len(bparams)
+  btype.append(flags[m])
+
+# generate atype = LAMMPS type of each angle
+# generate aparams = LAMMPS params for each angle type
+# generate baparams = LAMMPS bond-angle params for each angle type
+# flags[i] = which LAMMPS angle type (1-N) the Tinker FF file angle I is
+#        0 = none
+# Tinker FF file angle entries can have 1, 2, or 3 options
+# noptions = total # of Tinker FF file entries with options included
+# convert prm.angleparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.angleparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+adict = {}
+noptions = 0
+for m,params in enumerate(prm.angleparams):
+  adict[(params[0],params[1],params[2])] = (noptions,params)
+  n = len(params[3])
+  noptions += n
+  
+flags = noptions*[0]
+#baflags = len(baprm)*[0]
+atype = []
+aparams = []
+baparams = []
+
+#DEBUG
+opcount = 0
+
+for atom1,atom2,atom3 in alist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+
+  if (c1,c2,c3) in adict or (c3,c2,c1) in adict:
+    if (c1,c2,c3) in adict: m,params = adict[(c1,c2,c3)]
+    if (c3,c2,c1) in adict: m,params = adict[(c3,c2,c1)]
+    
+    # params is a sequence of 1 or 2 or 3 options
+    # which = which of 1,2,3 options this atom triplet matches
+    # for which = 2 or 3, increment m to index correct position in flags
+    # how match is determined:
+    #   if 2 options:
+    #     require atom2 have 3 bond partners, including atom1 and atom3
+    #     option 1 if additional bond is not to an H atom
+    #     option 2 if additional bond is to an H atom
+    #   if 3 options:
+    #     require atom2 have 4 bond partners, including atom1 and atom3
+    #     option 1 if neither of 2 additional bonds is to an H atom
+    #     option 2 if one of 2 additional bonds is to an H atom
+    #     option 3 if both of 2 additional bonds is to an H atom
+
+    # DEBUG
+    debugflag = 0
+    
+    if len(params[3]) == 1:
+      which = 1
+      
+    elif len(params[3]) == 2:
+      nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
+      
+      if nbonds != 3: 
+        print "Center angle atom has wrong bond count"
+        print "  angle atom IDs:",atom1,atom2,atom3
+        print "  angle atom classes:",c1,c2,c3
+        print "  Tinker FF file param options:",len(params[3])
+        print "  Nbonds and hydrogen count:",nbonds,hcount
+        #sys.exit()      // NOTE: allow this for now
+
+      if hcount == 0: which = 1
+      elif hcount == 1:
+        which = 2
+        m += 1
+
+      print "3-bond angle"
+      print "  angle atom IDs:",atom1,atom2,atom3
+      print "  angle atom classes:",c1,c2,c3
+      print "  Tinker FF file param options:",len(params[3])
+      print "  Nbonds and hydrogen count:",nbonds,hcount
+      print "  which:",which,m
+
+      # DEBUG
+      debugflag = 1
+      opcount += 1
+      
+    elif len(params[3]) == 3:
+      nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
+      
+      if nbonds != 4: 
+        print "Center angle atom has wrong bond count"
+        print "  angle atom IDs:",atom1,atom2,atom3
+        print "  angle atom classes:",c1,c2,c3
+        print "  Tinker FF file param options:",len(params[3])
+        print "  Nbonds and hydrogen count:",nbonds,hcount
+        #sys.exit()     // NOTE: allow this for now
+        
+      if hcount == 0: which = 1
+      elif hcount == 1:
+        which = 2
+        m += 1
+      elif hcount == 2:
+        which = 3
+        m += 2
+
+      print "4-bond angle"
+      print "  angle atom IDs:",atom1,atom2,atom3
+      print "  angle atom classes:",c1,c2,c3
+      print "  Tinker FF file param options:",len(params[3])
+      print "  Nbonds and hydrogen count:",nbonds,hcount
+      print "  which:",which,m
+
+      # DEBUG
+      debugflag = 1
+      opcount += 1
+
+  else:
+    print "Angle not found",atom1,atom2,atom3,c1,c2,c3
+    sys.exit()
+    
+  if not flags[m]:
+    pflag,v1,v2,v3,v4,v5,v6 = params[3][which-1]
+    # DEBUG single line
+    if debugflag: pflag = 2
+    aparams.append((pflag,v1,v2,v3,v4,v5,v6))
+    flags[m] = len(aparams)
+  atype.append(flags[m])
+
+print "OPTION angles",opcount
+
+  # NOTE: baparams may need to be flipped if match is 3,2,1 instead of 1,2,3
+  
+  # NOTE: mismatch between angle and bondangle params may not be handled right
+  # should be a new LAMMPS type if either angle or bondangle params do not match?
+  #for m,params in enumerate(baprm):
+  #  c1,c2,c3,v1,v2,v3,v4 = params
+  #  if (c1 == class1 and c2 == class2 and c3 == class3) or \
+  #     (c1 == class3 and c2 == class2 and c3 == class1):
+  #    found += 1
+  #    if baflags[m]:
+  #      continue
+  #      #atype.append(baflags[m])
+  #    else:
+  #      baparams.append((v1,v2,v3,v4))
+  #      baflags[m] = len(baparams)
+  #      #atype.append(baflags[m])
+  #    break
+  #  if found != 1: print "Not found",atom1,atom2,atom3,class1,class2,class3
+
+# generate dtype = LAMMPS type of each dihedral
+# generate dparams = LAMMPS params for each dihedral type
+# flags[i] = which LAMMPS dihedral type (1-N) the Tinker FF file dihedral I is
+#        0 = none
+# convert prm.torsionparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.torsionparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+ddict = {}
+for m,params in enumerate(prm.torsionparams):
+  ddict[(params[0],params[1],params[2],params[3])] = (m,params)
+
+flags = len(prm.torsionparams)*[0]
+dtype = []
+dparams = []
+
+for atom1,atom2,atom3,atom4 in dlist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  type4 = type[atom4-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+  c4 = classes[type4-1]
+  
+  if (c1,c2,c3,c4) in ddict: m,params = ddict[(c1,c2,c3,c4)]
+  elif (c4,c3,c2,c1) in ddict: m,params = ddict[(c4,c3,c2,c1)]
+  else:
+    print "Dihedral not found",atom1,atom2,atom3,atom4,c1,c2,c3,c4
+    sys.exit()
+
+  if not flags[m]:
+    v1,v2,v3,v4,v5,v6,v7,v8,v9 = params[4:]
+    dparams.append((v1,v2,v3,v4,v5,v6,v7,v8,v9))
+    flags[m] = len(dparams)
+  dtype.append(flags[m])
+
+# ----------------------------------------
+# assign each atom to a Tinker group
+# NOTE: doing this inside LAMMPS now
+#       comment out unless need to test
+# ----------------------------------------
+
+# ngroup = # of groups
+# tgroup[i] = groupID (1 to Ngroups) for each atom
+# use stack to store IDs of atoms to recursively loop over
+# do not set tgroup for an atom if already assigned to a group
+# only add atoms J (bonded to M) to stack
+#   whose Tinker type is in polgroup list for atom M's Tinker type
+
+#natoms = xyz.natoms
+#id = xyz.id
+#bonds = xyz.bonds
+#ttype = xyz.type
+#polgroup = prm.polgroup
+
+#tgroup = natoms*[0]
+#ngroups = 0
+
+#for i in id:
+#  if tgroup[i-1] > 0: continue
+#
+#  ngroups += 1
+#  groupID = ngroups
+#  stack = [i]
+#  while stack:
+#    m = stack.pop()
+#    if tgroup[m-1] > 0: continue
+#    tgroup[m-1] = groupID
+#    for j in bonds[m-1]:
+#      if tgroup[j-1] > 0: continue
+#      if ttype[j-1] not in polgroup[ttype[m-1]-1]: continue
+#      stack.append(j)
+      
+# ----------------------------------------
+# write LAMMPS data file via Pizza.py data class
+# ----------------------------------------
+
+d = data()
+
+natoms = xyz.natoms
+id = xyz.id
+x = xyz.x
+y = xyz.y
+z = xyz.z
+ttype = xyz.type
+
+nbonds = len(blist)
+nangles = len(alist)
+ndihedrals = len(dlist)
+
+# data file header values
+
+d.title = "LAMMPS data file created from Tinker %s and %s files\n" % \
+          (xyzfile,prmfile)
+
+d.headers["atoms"] = natoms
+d.headers["atom types"] = ntypes
+
+d.headers["xlo xhi"] = (boxlo[0],boxhi[0])
+d.headers["ylo yhi"] = (boxlo[1],boxhi[1])
+d.headers["zlo zhi"] = (boxlo[2],boxhi[2])
+
+# data file sections
+
+lines = []
+for i,mass in enumerate(lmpmass):
+  line = "%d %s" % (i+1,mass)
+  lines.append(line+'\n')
+d.sections["Masses"] = lines
+
+lines = []
+for i,one in enumerate(id):
+  line = "%d %d %d %g %s %s %s" % (one,molID[i],lmptype[i],0.0,x[i],y[i],z[i])
+  lines.append(line+'\n')
+d.sections["Atoms"] = lines
+
+lines = []
+for i,one in enumerate(ttype):
+  # comment out inclusion of Tinker group, now done by LAMMPS
+  #line = "%d %d %d" % (id[i],one,tgroup[i])
+  line = "%d %d" % (id[i],one)
+  lines.append(line+'\n')
+d.sections["Tinker Types"] = lines
+
+if nbonds:
+  d.headers["bonds"] = len(blist)
+  d.headers["bond types"] = len(bparams)
+  
+  lines = []
+  for i,one in enumerate(bparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["Bond Coeffs"] = lines
+
+  lines = [] 
+  for i,one in enumerate(blist):
+    line = "%d %d %d %d" % (i+1,btype[i],one[0],one[1])
+    lines.append(line+'\n')
+  d.sections["Bonds"] = lines
+
+if nangles:
+  d.headers["angles"] = len(alist)
+  d.headers["angle types"] = len(aparams)
+  
+  lines = []
+  for i,one in enumerate(aparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["Angle Coeffs"] = lines
+
+  #lines = []
+  #for i,one in enumerate(aparams):
+  #  line = "%d %g %g %g" % (i+1,0.0,0.0,0.0)
+  #  lines.append(line+'\n')
+  #d.sections["BondBond Coeffs"] = lines
+
+  #lines = []
+  #for i,one in enumerate(aparams):
+  #  line = "%d %g %g %g %g" % (i+1,0.0,0.0,0.0,0.0)
+  #  lines.append(line+'\n')
+  # d.sections["BondAngle Coeffs"] = lines
+
+  lines = [] 
+  for i,one in enumerate(alist):
+    line = "%d %d %d %d %d" % (i+1,atype[i],one[0],one[1],one[2])
+    lines.append(line+'\n')
+  d.sections["Angles"] = lines
+
+if ndihedrals:
+  d.headers["dihedrals"] = len(dlist)
+  d.headers["dihedral types"] = len(dparams)
+  
+  lines = []
+  for i,one in enumerate(dparams):
+    line = "%d %s" % (i+1,' '.join(one))
+    lines.append(line+'\n')
+  d.sections["Dihedral Coeffs"] = lines
+
+  lines = [] 
+  for i,one in enumerate(dlist):
+    line = "%d %d %d %d %d %d" % (i+1,dtype[i],one[0],one[1],one[2],one[3])
+    lines.append(line+'\n')
+  d.sections["Dihedrals"] = lines
+
+d.write(datafile)
+
+# print stats to screen
+
+print "Natoms =",natoms
+print "Ntypes =",ntypes
+print "Tinker XYZ types =",len(tink2lmp)
+print "Tinker PRM types =",prm.ntypes
+#print "Tinker groups =",ngroups
+print "Nmol =",nmol
+print "Nbonds =",len(blist)
+print "Nangles =",len(alist)
+print "Ndihedrals =",len(dlist)
+print "Nbondtypes =",len(bparams)
+print "Nangletypes =",len(aparams)
+print "Ndihedraltypes =",len(dparams)

From bed13d9c635915f68db066c02d10b996e8ed6203 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 25 Aug 2021 14:09:58 -0600
Subject: [PATCH 029/585] simply example scripts

---
 examples/amoeba/in.ubiquitin     | 84 +++------------------------
 examples/amoeba/in.water_box     | 96 +++++--------------------------
 examples/amoeba/in.water_dimer   | 92 +++++-------------------------
 examples/amoeba/in.water_hexamer | 97 ++++++--------------------------
 4 files changed, 53 insertions(+), 316 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 7f61edabab..e6f9893e41 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -1,19 +1,12 @@
-# default cmd-line variable settings
-
-variable      a index ""
-variable      diff index 0
+# solvated ubiquitin molecule with AMOEBA force field
 
 units           real
 boundary        p p p
-atom_modify  sort 0 0.0
-comm_modify  cutoff 5.0
 
 atom_style amoeba
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 
 bond_style      class2
 angle_style     amoeba
-#dihedral_style  nharmonic
 dihedral_style  none
 
 # per-atom properties required by AMOEBA or HIPPO
@@ -23,82 +16,19 @@ fix             extra all property/atom &
                 i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
-read_data       data.${struc}.angles fix amtype NULL "Tinker Types"
-#read_data       data.watersmall fix amtype NULL "Tinker Types"
-#read_data       data.water_hexamer fix amtype NULL "Tinker Types"
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"
 
-# insure all 1-2,1-3,1-4,1-5 are in Tinker neigh list
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 
-# force field terms
-# depends on 2 command-line variables
-# ff = amoeba or hippo, a = args for pair_style
-
-if "${ff} == amoeba" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba.prm amoeba.key"
-
-if "${ff} == hippo" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo.prm hippo.key"
-
-if "${ff} == amoeba_direct" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba_direct.prm amoeba_direct.key"
-
-if "${ff} == hippo_direct" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo_direct.prm hippo_direct.key"
-
-if "${ff} == amoeba_opt" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba.prm amoeba_opt.key"
-
-if "${ff} == hippo_opt" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo.prm hippo_opt.key"
-
-# optional turn off angle and dihedral
-
-#angle_style     none
-dihedral_style  none
-
-# numeric difference of forces
-
-#compute       nd all pe
-#fix                nd all numdiff ${diff} 1.0e-5 nd
-#variable        dx atom abs(fx+f_nd[1])
-#variable        dy atom abs(fy+f_nd[2])
-#variable        dz atom abs(fz+f_nd[3])
-#compute       rd all reduce max v_dx v_dy v_dz
-
-# setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
-dump       1 all custom 1 ${dumpfile} id type x y z fx fy fz &
-#                f_fhal[1] f_fhal[2] f_fhal[3] &
-#                f_fdisp[1] f_fdisp[2] f_fdisp[3] &
-#                f_frepulse[1] f_frepulse[2] f_frepulse[3] &
-#                f_fpolar[1] f_fpolar[2] f_fpolar[3] &
-#                f_fmpole[1] f_fmpole[2] f_fmpole[3] &
-#                f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] 
-#                f_nd[1] f_nd[2] f_nd[3]
-
-dump_modify     1 format float "%20.16g" sort id
+# thermo output
 
 compute virial all pressure NULL virial
 
-# thermo output
-
-thermo_style    custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] #c_rd[*]
-thermo_modify   format float "%20.16g"
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
 
 # 0-step run
 
diff --git a/examples/amoeba/in.water_box b/examples/amoeba/in.water_box
index 7175ec6750..d4dd40edcd 100644
--- a/examples/amoeba/in.water_box
+++ b/examples/amoeba/in.water_box
@@ -1,20 +1,12 @@
-# test of HIPPO water dimer system
-
-# default cmd-line variable settings
-
-variable      a index ""
-variable      diff index 0
+# water box with AMOEBA or HIPPO
 
 units           real
-atom_style      full
 boundary        p p p
-atom_modify  sort 0 0.0
-
-atom_style amoeba
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 
+atom_style      amoeba
 bond_style      class2
 angle_style     amoeba
+dihedral_style  none
 
 # per-atom properties required by AMOEBA or HIPPO
 
@@ -23,83 +15,25 @@ fix             extra all property/atom &
                 i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
-read_data       data.${struc}.angles fix amtype NULL "Tinker Types"
-#read_data       data.watersmall fix amtype NULL "Tinker Types"
-#read_data       data.water_hexamer fix amtype NULL "Tinker Types"
+# read data file
 
-# insure all 1-2,1-3,1-4 are in Tinker neigh list
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+#read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
 
-special_bonds   lj/coul 0.5 0.5 0.5
+# force field
 
-# force field terms
-# depends on 2 command-line variables
-# ff = amoeba or hippo, a = args for pair_style
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
 
-if "${ff} == amoeba" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba.prm amoeba.key"
-
-if "${ff} == hippo" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo.prm hippo.key"
-
-if "${ff} == amoeba_direct" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba_direct.prm amoeba_direct.key"
-
-if "${ff} == hippo_direct" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo_direct.prm hippo_direct.key"
-
-if "${ff} == amoeba_opt" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba.prm amoeba_opt.key"
-
-if "${ff} == hippo_opt" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo.prm hippo_opt.key"
-
-
-# turn off bond/angle interactions for now
-
-#bond_style      none
-#angle_style     none
-
-# numeric difference of forces
-
-#compute       nd all pe
-#fix                nd all numdiff ${diff} 1.0e-5 nd
-#variable        dx atom abs(fx+f_nd[1])
-#variable        dy atom abs(fy+f_nd[2])
-#variable        dz atom abs(fz+f_nd[3])
-#compute       rd all reduce max v_dx v_dy v_dz
-
-# setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
-dump       1 all custom 1 ${dumpfile} id type x y z fx fy fz &
-#                f_fhal[1] f_fhal[2] f_fhal[3] &
-#                f_fdisp[1] f_fdisp[2] f_fdisp[3] &
-#                f_frepulse[1] f_frepulse[2] f_frepulse[3] &
-#                f_fpolar[1] f_fpolar[2] f_fpolar[3] &
-#                f_fmpole[1] f_fmpole[2] f_fmpole[3] &
-#                f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] &
-#                f_nd[1] f_nd[2] f_nd[3]
-
-dump_modify     1 format float "%15.10g" sort id
-
-compute virial all pressure NULL virial
+#pair_style      hippo
+#pair_coeff      * * hippo_water.prm hippo_water.key
 
 # thermo output
 
-thermo_style    custom step temp epair ebond eanble etotal press c_virial[*] #c_rd[*]
-thermo_modify   format float "%15.10g"
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
 
 # 0-step run
 
diff --git a/examples/amoeba/in.water_dimer b/examples/amoeba/in.water_dimer
index 30b5dc71b2..4a8d07743f 100644
--- a/examples/amoeba/in.water_dimer
+++ b/examples/amoeba/in.water_dimer
@@ -1,17 +1,9 @@
-# test of HIPPO water dimer system
-
-# default cmd-line variable settings
-
-variable      a index ""
-variable      diff index 0
+# water dimer with AMOEBA or HIPPO
 
 units           real
-atom_style      full
 boundary        s s s
 
-atom_style amoeba
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-
+atom_style      amoeba
 bond_style      class2
 angle_style     amoeba
 dihedral_style  none
@@ -23,81 +15,25 @@ fix             extra all property/atom &
                 i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
-read_data       data.${struc}.bonds fix amtype NULL "Tinker Types"
-#read_data       data.watersmall fix amtype NULL "Tinker Types"
-#read_data       data.water_hexamer fix amtype NULL "Tinker Types"
+# read data file
 
-# insure all 1-2,1-3,1-4 are in Tinker neigh list
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+#read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
 
-special_bonds   lj/coul 0.5 0.5 0.5
+# force field
 
-# force field terms
-# depends on 2 command-line variables
-# ff = amoeba or hippo, a = args for pair_style
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
 
-if "${ff} == amoeba" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba.prm amoeba.key"
-
-if "${ff} == hippo" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo.prm hippo.key"
-
-if "${ff} == amoeba_direct" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba_direct.prm amoeba_direct.key"
-
-if "${ff} == hippo_direct" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo_direct.prm hippo_direct.key"
-
-if "${ff} == amoeba_opt" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba.prm amoeba_opt.key"
-
-if "${ff} == hippo_opt" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo.prm hippo_opt.key"
-
-
-# turn off bond/angle interactions for now
-
-#bond_style      none
-#angle_style     none
-
-# numeric difference of forces
-
-#compute       nd all pe
-#fix                nd all numdiff ${diff} 1.0e-5 nd
-#variable        dx atom abs(fx+f_nd[1])
-#variable        dy atom abs(fy+f_nd[2])
-#variable        dz atom abs(fz+f_nd[3])
-#compute       rd all reduce max v_dx v_dy v_dz
-
-# setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
-dump       1 all custom 1 ${dumpfile} id type fx fy fz & 
-#                f_fhal[1] f_fhal[2] f_fhal[3] &
-#                f_fdisp[1] f_fdisp[2] f_fdisp[3] &
-#                f_frepulse[1] f_frepulse[2] f_frepulse[3] &
-#                f_fpolar[1] f_fpolar[2] f_fpolar[3] &
-#                f_fmpole[1] f_fmpole[2] f_fmpole[3] &
-#                f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] &
-#                f_nd[1] f_nd[2] f_nd[3]
-
-dump_modify     1 format float "%15.10g" sort id
+#pair_style      hippo
+#pair_coeff      * * hippo_water.prm hippo_water.key
 
 # thermo output
 
-thermo_style    custom step temp epair ebond eangle etotal press #c_rd[*]
-thermo_modify   format float "%15.10g"
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
 
 # 0-step run
 
diff --git a/examples/amoeba/in.water_hexamer b/examples/amoeba/in.water_hexamer
index 580b8a6849..59c8d4ce12 100644
--- a/examples/amoeba/in.water_hexamer
+++ b/examples/amoeba/in.water_hexamer
@@ -1,19 +1,12 @@
-# test of HIPPO water dimer system
-
-# default cmd-line variable settings
-
-variable      a index ""
-variable      diff index 0
+# water hexamer with AMOEBA or HIPPO
 
 units           real
-atom_style      full
 boundary        s s s
 
-atom_style amoeba
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-
-bond_style      harmonic
-angle_style     harmonic
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
 
 # per-atom properties required by AMOEBA or HIPPO
 
@@ -22,81 +15,25 @@ fix             extra all property/atom &
                 i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
-read_data       data.${struc} fix amtype NULL "Tinker Types"
-#read_data       data.watersmall fix amtype NULL "Tinker Types"
-#read_data       data.water_hexamer fix amtype NULL "Tinker Types"
+# read data file
 
-# insure all 1-2,1-3,1-4 are in Tinker neigh list
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+#read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
 
-special_bonds   lj/coul 0.5 0.5 0.5
+# force field
 
-# force field terms
-# depends on 2 command-line variables
-# ff = amoeba or hippo, a = args for pair_style
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
 
-if "${ff} == amoeba" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba.prm amoeba.key"
-
-if "${ff} == hippo" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo.prm hippo.key"
-
-if "${ff} == amoeba_direct" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba_direct.prm amoeba_direct.key"
-
-if "${ff} == hippo_direct" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo_direct.prm hippo_direct.key"
-
-if "${ff} == amoeba_opt" then &
-"pair_style      amoeba $a" &
-"pair_coeff      * * amoeba.prm amoeba_opt.key"
-
-if "${ff} == hippo_opt" then &
-"pair_style      hippo $a" &
-"pair_coeff      * * hippo.prm hippo_opt.key"
-
-
-# turn off bond/angle interactions for now
-
-bond_style      none
-angle_style     none
-
-# numeric difference of forces
-
-#compute       nd all pe
-#fix                nd all numdiff ${diff} 1.0e-5 nd
-#variable        dx atom abs(fx+f_nd[1])
-#variable        dy atom abs(fy+f_nd[2])
-#variable        dz atom abs(fz+f_nd[3])
-#compute       rd all reduce max v_dx v_dy v_dz
-
-# setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
-dump       1 all custom 1 ${dumpfile} id type x y z fx fy fz &
-#                f_fhal[1] f_fhal[2] f_fhal[3] &
-#                f_fdisp[1] f_fdisp[2] f_fdisp[3] &
-#                f_frepulse[1] f_frepulse[2] f_frepulse[3] &
-#                f_fpolar[1] f_fpolar[2] f_fpolar[3] &
-#                f_fmpole[1] f_fmpole[2] f_fmpole[3] &
-#                f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] &
-#                f_nd[1] f_nd[2] f_nd[3]
-
-dump_modify     1 format float "%15.10g" sort id
+#pair_style      hippo
+#pair_coeff      * * hippo_water.prm hippo_water.key
 
 # thermo output
 
-thermo_style    custom step temp epair emol etotal press #c_rd[*]
-thermo_modify   format float "%15.10g"
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
 
 # 0-step run
 

From 9c095e8d765cd43afaecdaee28930d2398f8cafe Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 25 Aug 2021 16:29:22 -0600
Subject: [PATCH 030/585] new AMOEBA package

---
 src/AMOEBA/amoeba_charge_transfer.cpp |  173 ++
 src/AMOEBA/amoeba_convolution.cpp     |  825 +++++++++
 src/AMOEBA/amoeba_convolution.h       |   88 +
 src/AMOEBA/amoeba_dispersion.cpp      |  424 +++++
 src/AMOEBA/amoeba_file.cpp            | 1381 +++++++++++++++
 src/AMOEBA/amoeba_hal.cpp             |  212 +++
 src/AMOEBA/amoeba_induce.cpp          | 1994 +++++++++++++++++++++
 src/AMOEBA/amoeba_kspace.cpp          | 1241 +++++++++++++
 src/AMOEBA/amoeba_multipole.cpp       | 1038 +++++++++++
 src/AMOEBA/amoeba_polar.cpp           | 2224 ++++++++++++++++++++++++
 src/AMOEBA/amoeba_repulsion.cpp       |  581 +++++++
 src/AMOEBA/amoeba_utils.cpp           | 1249 +++++++++++++
 src/AMOEBA/angle_amoeba.cpp           |  535 ++++++
 src/AMOEBA/angle_amoeba.h             |   58 +
 src/AMOEBA/atom_vec_amoeba.cpp        |  237 +++
 src/AMOEBA/atom_vec_amoeba.h          |   57 +
 src/AMOEBA/pair_amoeba.cpp            | 2317 +++++++++++++++++++++++++
 src/AMOEBA/pair_amoeba.h              |  500 ++++++
 src/AMOEBA/pair_hippo.cpp             |   24 +
 src/AMOEBA/pair_hippo.h               |   39 +
 20 files changed, 15197 insertions(+)
 create mode 100644 src/AMOEBA/amoeba_charge_transfer.cpp
 create mode 100644 src/AMOEBA/amoeba_convolution.cpp
 create mode 100644 src/AMOEBA/amoeba_convolution.h
 create mode 100644 src/AMOEBA/amoeba_dispersion.cpp
 create mode 100644 src/AMOEBA/amoeba_file.cpp
 create mode 100644 src/AMOEBA/amoeba_hal.cpp
 create mode 100644 src/AMOEBA/amoeba_induce.cpp
 create mode 100644 src/AMOEBA/amoeba_kspace.cpp
 create mode 100644 src/AMOEBA/amoeba_multipole.cpp
 create mode 100644 src/AMOEBA/amoeba_polar.cpp
 create mode 100644 src/AMOEBA/amoeba_repulsion.cpp
 create mode 100644 src/AMOEBA/amoeba_utils.cpp
 create mode 100644 src/AMOEBA/angle_amoeba.cpp
 create mode 100644 src/AMOEBA/angle_amoeba.h
 create mode 100644 src/AMOEBA/atom_vec_amoeba.cpp
 create mode 100644 src/AMOEBA/atom_vec_amoeba.h
 create mode 100644 src/AMOEBA/pair_amoeba.cpp
 create mode 100644 src/AMOEBA/pair_amoeba.h
 create mode 100644 src/AMOEBA/pair_hippo.cpp
 create mode 100644 src/AMOEBA/pair_hippo.h

diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
new file mode 100644
index 0000000000..b815d06f83
--- /dev/null
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -0,0 +1,173 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <cmath>
+#include "atom.h"
+#include "neigh_list.h"
+#include "memory.h"
+
+using namespace LAMMPS_NS;
+
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+/* ----------------------------------------------------------------------
+   charge_transfer = HIPPO charge transfer forces
+   adapted from Tinker echgtrn1b() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::charge_transfer()
+{
+  int i,j,ii,jj,itype,jtype,iclass,jclass;
+  int special_flag;
+  double e,de,felec,fgrp;
+  double rr1,r,r2;
+  double r3,r4,r5;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double chgi,chgj;
+  double chgij;
+  double alphai,alphaj;
+  double alphaij;
+  double expi,expj;
+  double expij;
+  double frcx,frcy,frcz;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double taper,dtaper;
+  double factor_mpole;
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // set cutoffs and taper coeffs
+
+  choose(QFER);
+
+  // owned atoms
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // set the energy unit conversion factor
+
+  felec = electric / am_dielectric;
+
+  // find charge transfer energy and derivatives via neighbor list
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+    chgi = chgct[iclass];
+    alphai = dmpct[iclass];
+    if (alphai == 0.0) alphai = 100.0;
+
+    // evaluate all sites within the cutoff distance
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_mpole = special_mpole[sbmask15(j)];
+      if (factor_mpole == 0.0) continue;
+      j &= NEIGHMASK15;
+
+      xr = x[j][0] - xi;
+      yr = x[j][1] - yi;
+      zr = x[j][2] - zi;
+      r2 = xr*xr + yr* yr + zr*zr;
+      if (r2 > off2) continue;
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+
+      r = sqrt(r2);
+      rr1 = 1.0 / r;
+      chgj = chgct[jclass];
+      alphaj = dmpct[jclass];
+      if (alphaj == 0.0) alphaj = 100.0;
+
+      expi = exp(-alphai*r);
+      expj = exp(-alphaj*r);
+      e = -chgi*expj - chgj*expi;
+      de = chgi*expj*alphaj + chgj*expi*alphai;
+      e = felec * e * factor_mpole;
+      de = felec * de * factor_mpole;
+
+      // use energy switching if near the cutoff distance
+      
+      if (r2 > cut2) {
+        r3 = r2 * r;
+        r4 = r2 * r2;
+        r5 = r2 * r3;
+        taper = c5*r5 + c4*r4 + c3*r3 + c2*r2 + c1*r + c0;
+        dtaper = 5.0*c5*r4 + 4.0*c4*r3 + 3.0*c3*r2 + 2.0*c2*r + c1;
+        de = e*dtaper + de*taper;
+        e *= taper;
+      }
+
+      eqxfer += e;
+
+      // compute the force components for this interaction
+
+      frcx = de * xr * rr1;
+      frcy = de * yr * rr1;
+      frcz = de * zr * rr1;
+
+      // increment the total charge transfer energy and derivatives
+
+      fqxfer[i][0] -= frcx;
+      fqxfer[i][1] -= frcy;
+      fqxfer[i][2] -= frcz;
+      fqxfer[j][0] += frcx;
+      fqxfer[j][1] += frcy;
+      fqxfer[j][2] += frcz;
+
+      // increment the internal virial tensor components
+
+      vxx = xr * frcx;
+      vxy = yr * frcx;
+      vxz = zr * frcx;
+      vyy = yr * frcy;
+      vyz = zr * frcy;
+      vzz = zr * frcz;
+
+      virqxfer[0] += vxx;
+      virqxfer[1] += vyy;
+      virqxfer[2] += vzz;
+      virqxfer[3] += vxy;
+      virqxfer[4] += vxz;
+      virqxfer[5] += vyz;
+
+      // energy = e
+      // virial = 6-vec vir
+      // NOTE: add tally function
+      
+      if (evflag) {
+      }
+    }
+  }
+}
+
diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp
new file mode 100644
index 0000000000..db71e6009a
--- /dev/null
+++ b/src/AMOEBA/amoeba_convolution.cpp
@@ -0,0 +1,825 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "amoeba_convolution.h"
+#include "domain.h"
+#include "comm.h"
+#include "update.h"
+#include "neighbor.h"
+#include "fft3d_wrap.h"
+#include "remap_wrap.h"
+#include "gridcomm.h"
+#include "memory.h"
+
+using namespace LAMMPS_NS;
+
+// DEBUG
+
+#define DEBUG 0
+
+char *labels[7] =
+  {(char *) "MPOLE_GRID", (char *) "POLAR_GRID",
+   (char *) "POLAR_GRIDC", (char *) "DISP_GRID",
+   (char *) "INDUCE_GRID", (char *) "INDUCE_GRIDC"};
+
+enum{GRIDBRICK_OUT,GRIDBRICK_IN,FFT,CFFT1,CFFT2};
+
+// END DEBUG
+
+enum{MPOLE_GRID,POLAR_GRID,POLAR_GRIDC,DISP_GRID,INDUCE_GRID,INDUCE_GRIDC};
+
+//#define SCALE 1
+#define SCALE 0
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ----------------------------------------------------------------------
+   partition an FFT grid across processors
+   both for a brick and FFT x pencil decomposition
+   nx,nz,nz = global FFT grid size
+   order = size of stencil in each dimension that maps atoms to grid
+   adapted from PPPM::set_grid_local()
+------------------------------------------------------------------------- */
+
+AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
+				     int nx_caller, int ny_caller, int nz_caller,
+				     int order_caller, int which_caller) :
+  Pointers(lmp)
+{
+  amoeba = pair;
+  nx = nx_caller;
+  ny = ny_caller;
+  nz = nz_caller;
+  order = order_caller;
+  which = which_caller;
+
+  flag3d = 1;
+  if (which == POLAR_GRIDC || which == INDUCE_GRIDC) flag3d = 0;
+
+  // NOTE: worry about overflow
+  
+  nfft_global = nx * ny * nz;
+  
+  // global indices of grid range from 0 to N-1
+  // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
+  //   global grid that I own without ghost cells
+  // both non-tiled and tiled proc layouts use 0-1 fractional subdomain info
+
+  if (comm->layout != Comm::LAYOUT_TILED) {
+    nxlo_in = static_cast<int> (comm->xsplit[comm->myloc[0]] * nx);
+    nxhi_in = static_cast<int> (comm->xsplit[comm->myloc[0]+1] * nx) - 1;
+    nylo_in = static_cast<int> (comm->ysplit[comm->myloc[1]] * ny);
+    nyhi_in = static_cast<int> (comm->ysplit[comm->myloc[1]+1] * ny) - 1;
+    nzlo_in = static_cast<int> (comm->zsplit[comm->myloc[2]] * nz);
+    nzhi_in = static_cast<int> (comm->zsplit[comm->myloc[2]+1] * nz) - 1;
+
+  } else {
+    nxlo_in = static_cast<int> (comm->mysplit[0][0] * nx);
+    nxhi_in = static_cast<int> (comm->mysplit[0][1] * nx) - 1;
+    nylo_in = static_cast<int> (comm->mysplit[1][0] * ny);
+    nyhi_in = static_cast<int> (comm->mysplit[1][1] * ny) - 1;
+    nzlo_in = static_cast<int> (comm->mysplit[2][0] * nz);
+    nzhi_in = static_cast<int> (comm->mysplit[2][1] * nz) - 1;
+  }
+
+  // nlower,nupper = stencil size for mapping particles to FFT grid
+
+  int nlower = -(order-1)/2;
+  int nupper = order/2;
+
+  // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of
+  //   global grid that my particles can contribute charge to
+  // effectively nlo_in,nhi_in + ghost cells
+  // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest
+  //           position a particle in my box can be at
+  // dist[3] = particle position bound = subbox + skin/2.0
+  //   convert to triclinic if necessary
+  // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping
+  // NOTE: this needs to be computed same as IGRID in amoeba
+  
+  double *prd,*boxlo,*sublo,*subhi;
+  int triclinic = domain->triclinic;
+  
+  if (triclinic == 0) {
+    prd = domain->prd;
+    boxlo = domain->boxlo;
+    sublo = domain->sublo;
+    subhi = domain->subhi;
+  } else {
+    prd = domain->prd_lamda;
+    boxlo = domain->boxlo_lamda;
+    sublo = domain->sublo_lamda;
+    subhi = domain->subhi_lamda;
+  }
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+
+  double dist[3] = {0.0,0.0,0.0};
+  double cuthalf = 0.5*neighbor->skin;
+  if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf;
+  else kspacebbox(cuthalf,&dist[0]);
+
+  int nlo,nhi;
+
+  nlo = static_cast<int> ((sublo[0]-dist[0]-boxlo[0]) * nx/xprd);
+  nhi = static_cast<int> ((subhi[0]+dist[0]-boxlo[0]) * nx/xprd);
+  nxlo_out = nlo + nlower;
+  nxhi_out = nhi + nupper;
+
+  nlo = static_cast<int> ((sublo[1]-dist[1]-boxlo[1]) * ny/yprd);
+  nhi = static_cast<int> ((subhi[1]+dist[1]-boxlo[1]) * ny/yprd);
+  nylo_out = nlo + nlower;
+  nyhi_out = nhi + nupper;
+
+  nlo = static_cast<int> ((sublo[2]-dist[2]-boxlo[2]) * nz/zprd);
+  nhi = static_cast<int> ((subhi[2]+dist[2]-boxlo[2]) * nz/zprd);
+  nzlo_out = nlo + nlower;
+  nzhi_out = nhi + nupper;
+  
+  // x-pencil decomposition of FFT mesh
+  // global indices range from 0 to N-1
+  // each proc owns entire x-dimension, clumps of columns in y,z dimensions
+  // npey_fft,npez_fft = # of procs in y,z dims
+  // if nprocs is small enough, proc can own 1 or more entire xy planes,
+  //   else proc owns 2d sub-blocks of yz plane
+  // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions
+  // nlo_fft,nhi_fft = lower/upper limit of the section
+  //   of the global FFT mesh that I own in x-pencil decomposition
+
+  int me = comm->me;
+  int nprocs = comm->nprocs;
+  
+  int npey_fft,npez_fft;
+  if (nz >= nprocs) {
+    npey_fft = 1;
+    npez_fft = nprocs;
+  } else procs2grid2d(nprocs,ny,nz,npey_fft,npez_fft);
+
+  int me_y = me % npey_fft;
+  int me_z = me / npey_fft;
+
+  nxlo_fft = 0;
+  nxhi_fft = nx - 1;
+  nylo_fft = me_y*ny/npey_fft;
+  nyhi_fft = (me_y+1)*ny/npey_fft - 1;
+  nzlo_fft = me_z*nz/npez_fft;
+  nzhi_fft = (me_z+1)*nz/npez_fft - 1;
+
+  // grid sizes
+  // nbrick_owned = owned grid points in brick decomp
+  // nbrick_ghosts = owned + ghost grid points in grid decomp
+  // nfft_owned = owned grid points in FFT decomp
+  // ngrid_either = max of nbrick_onwed and nfft_owned
+  // nfft = total FFT grid points
+  
+  nbrick_owned = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) *
+    (nzhi_in-nzlo_in+1);
+  nbrick_ghosts = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
+    (nzhi_out-nzlo_out+1);
+  nfft_owned = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) *
+    (nzhi_fft-nzlo_fft+1);
+
+  ngrid_either = MAX(nbrick_owned,nfft_owned);
+
+  // instantiate FFT, GridComm, and Remap
+
+  int tmp;
+  
+  fft1 = new FFT3d(lmp,world,nx,ny,nz,
+		   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+		   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+       1,0,&tmp,0);
+  //	   0,0,&tmp,0);
+
+  fft2 = new FFT3d(lmp,world,nx,ny,nz,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                   //1,0,&tmp,0);
+                   0,0,&tmp,0);
+  
+  gc = new GridComm(lmp,world,nx,ny,nz,
+		    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+		    nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out);
+
+  int nqty = flag3d ? 1 : 2;
+  remap = new Remap(lmp,world,
+		    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+		    nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+		    nqty,0,0,FFT_PRECISION,0);
+  
+  // memory allocations
+
+  if (flag3d) {
+    memory->create3d_offset(grid_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+			    nxlo_out,nxhi_out,"amoeba:grid_brick");
+    grid_brick_start = &grid_brick[nzlo_out][nylo_out][nxlo_out];
+    cgrid_brick = NULL;
+  } else {
+    memory->create4d_offset_last(cgrid_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+				 nxlo_out,nxhi_out,2,"amoeba:cgrid_brick");
+    grid_brick_start = &cgrid_brick[nzlo_out][nylo_out][nxlo_out][0];
+    grid_brick = NULL;
+  }
+  
+  memory->create(grid_fft,ngrid_either,"amoeba:grid_fft");
+  memory->create(cfft,2*ngrid_either,"amoeba:cfft");
+
+  int ngc_buf1,ngc_buf2;
+  gc->setup(ngc_buf1,ngc_buf2);
+  memory->create(gc_buf1,nqty*ngc_buf1,"amoeba:gc_buf1");
+  memory->create(gc_buf2,nqty*ngc_buf2,"amoeba:gc_buf2");
+
+  memory->create(remap_buf,nqty*nfft_owned,"amoeba:remap_buf");
+}
+
+/* ----------------------------------------------------------------------
+   free all memory
+------------------------------------------------------------------------- */
+
+AmoebaConvolution::~AmoebaConvolution()
+{
+  memory->destroy3d_offset(grid_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy4d_offset_last(cgrid_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy(grid_fft);
+  memory->destroy(cfft);
+  memory->destroy(gc_buf1);
+  memory->destroy(gc_buf2);
+  memory->destroy(remap_buf);
+  
+  delete fft1;
+  delete fft2;
+  delete gc;
+  delete remap;
+}
+
+/* ----------------------------------------------------------------------
+   zero brick grid, including ghosts
+   can be 3d real or 4d complex array
+   return pointer to data in brick grid, caller casts to 3d or 4d
+------------------------------------------------------------------------- */
+
+void *AmoebaConvolution::zero()
+{
+  if (flag3d) return zero_3d();
+  return zero_4d();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *AmoebaConvolution::zero_3d()
+{
+  if (!grid_brick) return NULL;
+  memset(&(grid_brick[nzlo_out][nylo_out][nxlo_out]),0,
+	 nbrick_ghosts*sizeof(FFT_SCALAR));
+  return (void *) grid_brick;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *AmoebaConvolution::zero_4d()
+{
+  if (!cgrid_brick) return NULL;
+  memset(&(cgrid_brick[nzlo_out][nylo_out][nxlo_out][0]),0,
+	 2*nbrick_ghosts*sizeof(FFT_SCALAR));
+  return (void *) cgrid_brick;
+}
+
+/* ----------------------------------------------------------------------
+   perform pre-convolution grid operations
+   can be 3d real or 4d complex array
+   return pointer to complex cfft vector
+------------------------------------------------------------------------- */
+
+FFT_SCALAR *AmoebaConvolution::pre_convolution()
+{
+  if (flag3d) return pre_convolution_3d();
+  return pre_convolution_4d();
+}
+
+/* ----------------------------------------------------------------------
+   perform pre-convolution grid operations for 3d grid_brick array
+------------------------------------------------------------------------- */
+
+FFT_SCALAR *AmoebaConvolution::pre_convolution_3d()
+{
+  int ix,iy,iz,n;
+
+  // reverse comm for 3d brick grid + ghosts
+
+  if (DEBUG) debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
+
+  gc->reverse_comm(amoeba,1,sizeof(FFT_SCALAR),which,
+		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+
+  if (DEBUG) debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
+  if (DEBUG) debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm");
+  
+  // copy owned 3d brick grid values to FFT grid
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++)
+        grid_fft[n++] = grid_brick[iz][iy][ix];
+  
+  // remap FFT grid from brick to x pencil partitioning
+
+  remap->perform(grid_fft,grid_fft,remap_buf);
+
+  if (DEBUG) debug_scalar(FFT,"PRE Convo / POST Remap");
+  if (DEBUG) debug_file(FFT,"pre.convo.post.remap");
+
+  // copy real values into complex grid
+  
+  n = 0;
+  for (int i = 0; i < nfft_owned; i++) {
+    cfft[n++] = grid_fft[i];
+    cfft[n++] = ZEROF;
+  }
+
+  // perform forward FFT
+  
+  fft1->compute(cfft,cfft,FFT3d::FORWARD);
+
+  if (SCALE) {
+    double scale = 1.0/nfft_global;
+    for (int i = 0; i < 2*nfft_owned; i++) cfft[i] *= scale;
+  }
+
+  if (DEBUG) debug_scalar(CFFT1,"PRE Convo / POST FFT");
+  if (DEBUG) debug_file(CFFT1,"pre.convo.post.fft");
+
+  return cfft;
+}
+
+/* ----------------------------------------------------------------------
+   perform pre-convolution grid operations for 4d cgrid_brick array
+------------------------------------------------------------------------- */
+
+FFT_SCALAR *AmoebaConvolution::pre_convolution_4d()
+{
+  int ix,iy,iz,n;
+
+  // reverse comm for 4d brick grid + ghosts
+
+  if (DEBUG) debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
+
+  gc->reverse_comm(amoeba,2,sizeof(FFT_SCALAR),which,
+		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+
+  if (DEBUG) debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
+  if (DEBUG) debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm");
+
+  // copy owned 4d brick grid values to FFT grid
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++) {
+        cfft[n++] = cgrid_brick[iz][iy][ix][0];
+        cfft[n++] = cgrid_brick[iz][iy][ix][1];
+      }
+
+  // remap FFT grid from brick to x pencil partitioning
+  // NOTE: could just setup FFT to start from brick decomp and skip remap
+  
+  remap->perform(cfft,cfft,remap_buf);
+
+  if (DEBUG) debug_scalar(FFT,"PRE Convo / POST Remap");
+  if (DEBUG) debug_file(FFT,"pre.convo.post.remap");
+
+  // perform forward FFT
+  
+  fft1->compute(cfft,cfft,FFT3d::FORWARD);
+
+  if (SCALE) {
+    double scale = 1.0/nfft_global;
+    for (int i = 0; i < 2*nfft_owned; i++) cfft[i] *= scale;
+  }
+
+  if (DEBUG) debug_scalar(CFFT1,"PRE Convo / POST FFT");
+  if (DEBUG) debug_file(CFFT1,"pre.convo.post.fft");
+
+  return cfft;
+}
+
+/* ----------------------------------------------------------------------
+   perform post-convolution grid operations
+   can be 3d real or 4d complex array
+   return pointer to data in brick grid, caller casts to 3d or 4d
+------------------------------------------------------------------------- */
+
+void *AmoebaConvolution::post_convolution()
+{
+  if (flag3d) return post_convolution_3d();
+  return post_convolution_4d();
+}
+
+/* ----------------------------------------------------------------------
+   perform post-convolution grid operations for 3d grid_brick array
+------------------------------------------------------------------------- */
+
+void *AmoebaConvolution::post_convolution_3d()
+{
+  int ix,iy,iz,n;
+  
+  // perform backward FFT
+
+  if (DEBUG) debug_scalar(CFFT1,"POST Convo / PRE FFT");
+  if (DEBUG) debug_file(CFFT1,"post.convo.pre.fft");
+
+  fft2->compute(cfft,cfft,FFT3d::BACKWARD);
+
+  if (DEBUG) debug_scalar(CFFT2,"POST Convo / POST FFT");
+  if (DEBUG) debug_file(CFFT2,"post.convo.post.fft");
+
+  // copy real portion of 1d complex values into 3d real grid
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++) {
+	grid_brick[iz][iy][ix] = cfft[n];
+	n += 2;
+      }
+  
+  // forward comm to populate ghost grid values
+
+  if (DEBUG) debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
+  if (DEBUG) debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
+
+  gc->forward_comm(amoeba,1,sizeof(FFT_SCALAR),which,
+		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+
+  return (void *) grid_brick;
+}
+
+/* ----------------------------------------------------------------------
+   perform post-convolution grid operations for 4d cgrid_brick array
+------------------------------------------------------------------------- */
+
+void *AmoebaConvolution::post_convolution_4d()
+{
+  int ix,iy,iz,n;
+
+  // perform backward FFT
+
+  if (DEBUG) debug_scalar(CFFT1,"POST Convo / PRE FFT");
+  if (DEBUG) debug_file(CFFT1,"post.convo.pre.fft");
+
+  fft2->compute(cfft,cfft,FFT3d::BACKWARD);
+
+  if (DEBUG) debug_scalar(CFFT2,"POST Convo / POST FFT");
+  if (DEBUG) debug_file(CFFT2,"post.convo.post.fft");
+
+  // copy 1d complex values into 4d complex grid
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++) {
+	cgrid_brick[iz][iy][ix][0] = cfft[n++];
+	cgrid_brick[iz][iy][ix][1] = cfft[n++];
+      }
+  
+  // forward comm to populate ghost grid values
+
+  if (DEBUG) debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
+  if (DEBUG) debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
+
+  gc->forward_comm(amoeba,2,sizeof(FFT_SCALAR),which,
+		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+
+  return (void *) cgrid_brick;
+}
+
+/* ----------------------------------------------------------------------
+   convert a sphere in box coords to an ellipsoid in lamda (0-1)
+   coords and return the tight (axis-aligned) bounding box, does not
+   preserve vector magnitude
+   see http://www.loria.fr/~shornus/ellipsoid-bbox.html and
+   http://yiningkarlli.blogspot.com/2013/02/
+     bounding-boxes-for-ellipsoidsfigure.html
+------------------------------------------------------------------------- */
+
+void AmoebaConvolution::kspacebbox(double r, double *b)
+{
+  double *h = domain->h;
+  double lx,ly,lz,xy,xz,yz;
+  
+  lx = h[0]; ly = h[1]; lz = h[2];
+  yz = h[3]; xz = h[4]; xy = h[5];
+
+  b[0] = r*sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy +
+         xy*xy*yz*yz)/(lx*ly*lz);
+  b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz);
+  b[2] = r/lz;
+}
+
+/* ----------------------------------------------------------------------
+   map nprocs to NX by NY grid as PX by PY procs - return optimal px,py
+   copy of PPPM::procs2grid2d()
+------------------------------------------------------------------------- */
+
+void AmoebaConvolution::procs2grid2d(int nprocs, int nx, int ny, int &px, int &py)
+{
+  // loop thru all possible factorizations of nprocs
+  // surf = surface area of largest proc sub-domain
+  // innermost if test minimizes surface area and surface/volume ratio
+
+  int bestsurf = 2 * (nx + ny);
+  int bestboxx = 0;
+  int bestboxy = 0;
+
+  int boxx,boxy,surf,ipx,ipy;
+
+  ipx = 1;
+  while (ipx <= nprocs) {
+    if (nprocs % ipx == 0) {
+      ipy = nprocs/ipx;
+      boxx = nx/ipx;
+      if (nx % ipx) boxx++;
+      boxy = ny/ipy;
+      if (ny % ipy) boxy++;
+      surf = boxx + boxy;
+      if (surf < bestsurf ||
+          (surf == bestsurf && boxx*boxy > bestboxx*bestboxy)) {
+        bestsurf = surf;
+        bestboxx = boxx;
+        bestboxy = boxy;
+        px = ipx;
+        py = ipy;
+      }
+    }
+    ipx++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   output a scalar value to screen
+   array = which array is being summed over
+---------------------------------------------------------------------- */
+
+void AmoebaConvolution::debug_scalar(int array, const char *label)
+{
+  double sum = 0.0;
+
+  if (array == GRIDBRICK_OUT) {
+    if (flag3d) {
+      for (int iz = nzlo_out; iz <= nzhi_out; iz++)
+	for (int iy = nylo_out; iy <= nyhi_out; iy++)
+	  for (int ix = nxlo_out; ix <= nxhi_out; ix++)
+	    sum += grid_brick[iz][iy][ix];
+    } else {
+      for (int iz = nzlo_out; iz <= nzhi_out; iz++)
+	for (int iy = nylo_out; iy <= nyhi_out; iy++)
+	  for (int ix = nxlo_out; ix <= nxhi_out; ix++) {
+	    sum += cgrid_brick[iz][iy][ix][0];
+	    sum += cgrid_brick[iz][iy][ix][1];
+	  }
+    }
+  }
+
+  if (array == GRIDBRICK_IN) {
+    if (flag3d) {
+      for (int iz = nzlo_in; iz <= nzhi_in; iz++)
+	for (int iy = nylo_in; iy <= nyhi_in; iy++)
+	  for (int ix = nxlo_in; ix <= nxhi_in; ix++)
+	    sum += grid_brick[iz][iy][ix];
+    } else {
+      for (int iz = nzlo_in; iz <= nzhi_in; iz++)
+	for (int iy = nylo_in; iy <= nyhi_in; iy++)
+	  for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+	    sum += cgrid_brick[iz][iy][ix][0];
+	    sum += cgrid_brick[iz][iy][ix][1];
+	  }
+    }
+  }
+
+  if (array == FFT) {
+    if (flag3d) {
+      for (int i = 0; i < nfft_owned; i++)
+	sum += grid_fft[i];
+    } else {
+      for (int i = 0; i < 2*nfft_owned; i++)
+	sum += cfft[i];
+    }
+  }
+
+  if (array == CFFT1) {
+    for (int i = 0; i < 2*nfft_owned; i++)
+      sum += cfft[i];
+  }
+  
+  if (array == CFFT2) {
+    for (int i = 0; i < 2*nbrick_owned; i++)
+      sum += cfft[i];
+  }
+ 
+  /* 
+  double sumall;
+  MPI_Allreduce(&sum,&sumall,1,MPI_DOUBLE,MPI_SUM,world);
+  if (comm->me == 0) printf("%s: %s: %12.8g\n",labels[which],label,sumall);
+  */
+}
+
+/* ----------------------------------------------------------------------
+   dump grid values to a file
+   array = which array is being output
+---------------------------------------------------------------------- */
+
+void AmoebaConvolution::debug_file(int array, const char *label)
+{
+  FILE *fp;
+
+  int me = comm->me;
+  int nprocs = comm->nprocs;
+
+  // open file
+  
+  char fname[128];
+  sprintf(fname,"tmp.%s.%s",labels[which],label);
+  if (me == 0) fp = fopen(fname,"w");
+
+  // file header
+  // ncol = # of columns, including grid cell ID
+  
+  bigint ntot = nx * ny * nz;
+
+  int ncol;
+  char *columns;
+
+  if (array == CFFT1 || array == CFFT2 || !flag3d) {
+    ncol = 3;
+    columns = (char *) "id real imag";
+  } else {
+    ncol = 2;
+    columns = (char *) "id value";
+  }
+
+  char boundstr[9];          // encoding of boundary flags
+  domain->boundary_string(boundstr);
+
+  if (me == 0) {
+    fprintf(fp,"ITEM: TIMESTEP\n");
+    fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
+    fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
+    fprintf(fp,BIGINT_FORMAT "\n",ntot);
+    fprintf(fp,"ITEM: BOX BOUNDS %s\n",boundstr);
+    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[0],domain->boxhi[0]);
+    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[1],domain->boxhi[1]);
+    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[2],domain->boxhi[2]);
+    fprintf(fp,"ITEM: ATOMS %s\n",columns);
+  }
+
+  // pack my values
+  // ngrid = # of grid cells I own
+
+  int ngrid;
+  if (array == GRIDBRICK_IN) ngrid = nbrick_owned;
+  else if (array == FFT) ngrid = nfft_owned;
+  else if (array == CFFT1) ngrid = nfft_owned;
+  else if (array == CFFT2) ngrid = nbrick_owned;
+
+  int ngridmax;
+  MPI_Allreduce(&ngrid,&ngridmax,1,MPI_INT,MPI_MAX,world);
+  
+  double *buf,*buf2;
+  memory->create(buf,ncol*ngridmax,"amoeba:buf");
+  memory->create(buf2,ncol*ngridmax,"amoeba:buf2");
+
+  ngrid = 0;
+  
+  if (array == GRIDBRICK_IN) {
+    if (flag3d) {
+      for (int iz = nzlo_in; iz <= nzhi_in; iz++)
+	for (int iy = nylo_in; iy <= nyhi_in; iy++)
+	  for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+	    int id = iz*ny*nx + iy*nx + ix + 1;
+	    buf[ncol*ngrid] = id;
+	    buf[ncol*ngrid+1] = grid_brick[iz][iy][ix];
+	    ngrid++;
+	  }
+    } else {
+      for (int iz = nzlo_in; iz <= nzhi_in; iz++)
+	for (int iy = nylo_in; iy <= nyhi_in; iy++)
+	  for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+	    int id = iz*ny*nx + iy*nx + ix + 1;
+	    buf[ncol*ngrid] = id;
+	    buf[ncol*ngrid+1] = cgrid_brick[iz][iy][ix][0];
+	    buf[ncol*ngrid+2] = cgrid_brick[iz][iy][ix][1];
+	    ngrid++;
+	  }
+    }
+  }
+  
+  if (array == FFT) {
+    if (flag3d) {
+      int m = 0;
+      for (int iz = nzlo_fft; iz <= nzhi_fft; iz++)
+	for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
+	  for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
+	    int id = iz*ny*nx + iy*nx + ix + 1;
+	    buf[ncol*ngrid] = id;
+	    buf[ncol*ngrid+1] = grid_fft[m++];
+	    ngrid++;
+	  }
+    } else { 
+      int m = 0;
+      for (int iz = nzlo_fft; iz <= nzhi_fft; iz++)
+	for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
+	  for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
+	    int id = iz*ny*nx + iy*nx + ix + 1;
+	    buf[ncol*ngrid] = id;
+	    buf[ncol*ngrid+1] = cfft[m++];
+	    buf[ncol*ngrid+2] = cfft[m++];
+	    ngrid++;
+	  }
+    }
+  }
+
+  if (array == CFFT1) {
+    int m = 0;
+    for (int iz = nzlo_fft; iz <= nzhi_fft; iz++)
+      for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
+	for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
+	  int id = iz*ny*nx + iy*nx + ix + 1;
+	  buf[ncol*ngrid] = id;
+	  buf[ncol*ngrid+1] = cfft[m++];
+	  buf[ncol*ngrid+2] = cfft[m++];
+	  ngrid++;
+	}
+  }
+
+  if (array == CFFT2) {
+    int m = 0;
+    for (int iz = nzlo_in; iz <= nzhi_in; iz++)
+      for (int iy = nylo_in; iy <= nyhi_in; iy++)
+	for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+	  int id = iz*ny*nx + iy*nx + ix + 1;
+	  buf[ncol*ngrid] = id;
+	  buf[ncol*ngrid+1] = cfft[m++];
+	  buf[ncol*ngrid+2] = cfft[m++];
+	  ngrid++;
+	}
+  }
+  
+  // proc 0 outputs values
+  // pings other procs, send/recv of their values
+
+  int tmp,nlines;
+  MPI_Request request;
+  MPI_Status status;
+  
+  if (me == 0) {
+    for (int iproc = 0; iproc < nprocs; iproc++) {
+      if (iproc) {
+	MPI_Irecv(buf,ngridmax*ncol,MPI_DOUBLE,iproc,0,world,&request);
+	MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world);
+	MPI_Wait(&request,&status);
+	MPI_Get_count(&status,MPI_DOUBLE,&nlines);
+	nlines /= ncol;
+      } else nlines = ngrid;
+
+      int n = 0;
+      for (int m = 0; m < nlines; m++) {
+	if (ncol == 2)
+	  fprintf(fp,"%d %12.8g\n",(int) buf[n],buf[n+1]);
+	else if (ncol == 3) 
+	  fprintf(fp,"%d %12.8g %12.8g\n",(int ) buf[n],buf[n+1],buf[n+2]);
+	n += ncol;
+      }
+    }
+    
+  } else {
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
+    MPI_Rsend(buf,ngrid*ncol,MPI_DOUBLE,0,0,world);
+  }
+  
+  // close file
+  
+  if (me == 0) fclose(fp);
+
+  // clean up
+
+  memory->destroy(buf);
+  memory->destroy(buf2);
+}
diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h
new file mode 100644
index 0000000000..4821a034be
--- /dev/null
+++ b/src/AMOEBA/amoeba_convolution.h
@@ -0,0 +1,88 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_AMOEBA_CONVOLUTION_H
+#define LMP_AMOEBA_CONVOLUTION_H
+
+#include "pointers.h"
+
+#ifdef FFT_SINGLE
+typedef float FFT_SCALAR;
+#define LMP_FFT_PREC "single"
+#define MPI_FFT_SCALAR MPI_FLOAT
+#else
+
+typedef double FFT_SCALAR;
+#define LMP_FFT_PREC "double"
+#define MPI_FFT_SCALAR MPI_DOUBLE
+#endif
+
+namespace LAMMPS_NS {
+
+class AmoebaConvolution : protected Pointers {
+ public:
+  int nx,ny,nz;
+  int order;
+  int nfft_global;             // nx * ny * nz
+  int nfft_owned;              // owned grid points in FFT decomp
+  int nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in;
+  int nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out;
+  int nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft;
+  double *grid_brick_start;    // lower left corner of (c)grid_brick data
+  
+  AmoebaConvolution(class LAMMPS *, class Pair *,
+		    int, int, int, int, int);
+  ~AmoebaConvolution();
+  void *zero();
+  FFT_SCALAR *pre_convolution();
+  void *post_convolution();
+    
+ private:
+  int which;                   // caller name for convolution being performed
+  int flag3d;                  // 1 if using 3d grid_brick, 0 for 4d cgrid_brick
+  int nbrick_owned;            // owned grid points in brick decomp
+  int nbrick_ghosts;           // owned + ghost brick grid points
+  int ngrid_either;            // max of nbrick_owned or nfft_owned
+
+  class Pair *amoeba;
+  class FFT3d *fft1,*fft2;
+  class GridComm *gc;
+  class Remap *remap;
+  
+  double ***grid_brick;        // 3d real brick grid with ghosts
+  double ****cgrid_brick;      // 4d complex brick grid with ghosts
+  
+  FFT_SCALAR *grid_fft;        // 3d FFT grid as 1d vector
+  FFT_SCALAR *cfft;            // 3d complex FFT grid as 1d vector
+  
+  double *gc_buf1,*gc_buf2;    // buffers for GridComm
+  double *remap_buf;           // buffer for Remap
+
+  void *zero_3d();
+  void *zero_4d();
+  FFT_SCALAR *pre_convolution_3d();
+  FFT_SCALAR *pre_convolution_4d();
+  void *post_convolution_3d();
+  void *post_convolution_4d();
+  void kspacebbox(double, double *);
+  void procs2grid2d(int, int, int, int &, int &);
+
+  // DEBUG
+
+  void debug_scalar(int,const char *);
+  void debug_file(int,const char *);
+};
+
+}
+
+#endif
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
new file mode 100644
index 0000000000..bf9b3be11a
--- /dev/null
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -0,0 +1,424 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <cmath>
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "domain.h"
+#include "neigh_list.h"
+#include "fft3d_wrap.h"
+#include "math_const.h"
+#include "memory.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+/* ----------------------------------------------------------------------
+   dispersion = Ewald dispersion
+   adapted from Tinker edisp1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dispersion()
+{
+  // set cutoffs, taper coeffs, and PME params
+
+  if (use_dewald) choose(DISP_LONG);
+  else choose(DISP);
+
+  // owned atoms
+
+  int nlocal = atom->nlocal;
+
+  // compute the real space portion of the Ewald summation
+
+  if (rspace_flag) dispersion_real();
+
+  // compute the reciprocal space part of the Ewald summation
+
+  if (kspace_flag) dispersion_kspace();
+
+  // compute the self-energy portion of the Ewald summation
+
+  int itype,iclass;
+  double term;
+
+  for (int i = 0; i < nlocal; i++) {
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    term = pow(aewald,6) / 12.0;
+    edisp += term*csix[iclass]*csix[iclass];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   dispersion_real = real-space portion of Ewald dispersion
+   adapted from Tinker edreal1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dispersion_real()
+{
+  int i,j,ii,jj,itype,jtype,iclass,jclass;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double e,de,fgrp;
+  double ci,ck;
+  double r,r2,r6,r7;
+  double ai,ai2;
+  double ak,ak2;
+  double di,di2,di3,di4,di5;
+  double dk,dk2,dk3;
+  double ti,ti2;
+  double tk,tk2;
+  double expi,expk;
+  double damp3,damp5;
+  double damp,ddamp;
+  double ralpha2,scale;
+  double expterm,term;
+  double expa,rterm;
+  double dedx,dedy,dedz;
+  double vxx,vyx,vzx;
+  double vyy,vzy,vzz;
+  double factor_disp;
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // owned atoms
+  
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // compute the real space portion of the Ewald summation
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    ci = csix[iclass];
+    ai = adisp[iclass];
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+
+    // decide whether to compute the current interaction
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_disp = special_disp[sbmask15(j)];
+      j &= NEIGHMASK15;
+
+      xr = xi - x[j][0];
+      yr = yi - x[j][1];
+      zr = zi - x[j][2];
+      r2 = xr*xr + yr*yr + zr*zr;
+      if (r2 > off2) continue;
+
+      // compute the energy contribution for this interaction
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+      ck = csix[jclass];
+      ak = adisp[jclass];
+
+      r6 = r2*r2*r2;
+      ralpha2 = r2 * aewald*aewald;
+      term = 1.0 + ralpha2 + 0.5*ralpha2*ralpha2;
+      expterm = exp(-ralpha2);
+      expa = expterm * term;
+
+      // find the damping factor for the dispersion interaction
+
+      r = sqrt(r2);
+      r7 = r6 * r;
+      di = ai * r;
+      di2 = di * di;
+      di3 = di * di2;
+      dk = ak * r;
+      expi = exp(-di);
+      expk = exp(-dk);
+
+      if (ai != ak) {
+        ai2 = ai * ai;
+        ak2 = ak * ak;
+        dk2 = dk * dk;
+        dk3 = dk * dk2;
+        ti = ak2 / (ak2-ai2);
+        ti2 = ti * ti;
+        tk = ai2 / (ai2-ak2);
+        tk2 = tk * tk;
+        damp3 = 1.0 - ti2*(1.0+di+0.5*di2)*expi - tk2*(1.0+dk+0.5*dk2)*expk -
+          2.0*ti2*tk*(1.0+di)*expi - 2.0*tk2*ti*(1.0+dk)*expk;
+        damp5 = 1.0 - ti2*(1.0+di+0.5*di2+di3/6.0)*expi - 
+          tk2*(1.0+dk+0.5*dk2 + dk3/6.0)*expk - 
+          2.0*ti2*tk*(1.0+di+di2/3.0)*expi - 2.0*tk2*ti*(1.0+dk+dk2/3.0)*expk;
+        ddamp = 0.25 * di2 * ti2 * ai * expi * (r*ai+4.0*tk-1.0) + 
+          0.25 * dk2 * tk2 * ak * expk * (r*ak+4.0*ti-1.0);
+
+      } else {
+        di4 = di2 * di2;
+        di5 = di2 * di3;
+        damp3 = 1.0 - (1.0+di+0.5*di2 + 7.0*di3/48.0+di4/48.0)*expi;
+        damp5 = 1.0 - (1.0+di+0.5*di2 + di3/6.0+di4/24.0+di5/144.0)*expi;
+        ddamp = ai * expi * (di5-3.0*di3-3.0*di2) / 96.0;
+      }
+
+      damp = 1.5*damp5 - 0.5*damp3;
+      
+      // apply damping and scaling factors for this interaction
+
+      scale = factor_disp * damp*damp;
+      scale = scale - 1.0;
+      e = -ci * ck * (expa+scale) / r6;
+      rterm = -pow(ralpha2,3) * expterm / r;
+      de = -6.0*e/r2 - ci*ck*rterm/r7 - 2.0*ci*ck*factor_disp*damp*ddamp/r7;
+
+      edisp += e;
+
+      // increment the damped dispersion derivative components
+
+      dedx = de * xr;
+      dedy = de * yr;
+      dedz = de * zr;
+      fdisp[i][0] += dedx;
+      fdisp[i][1] += dedy;
+      fdisp[i][2] += dedz;
+      fdisp[j][0] -= dedx;
+      fdisp[j][1] -= dedy;
+      fdisp[j][2] -= dedz;
+
+      // increment the internal virial tensor components
+
+      vxx = xr * dedx;
+      vyx = yr * dedx;
+      vzx = zr * dedx;
+      vyy = yr * dedy;
+      vzy = zr * dedy;
+      vzz = zr * dedz;
+
+      virdisp[0] += vxx;
+      virdisp[1] += vyy;
+      virdisp[2] += vzz;
+      virdisp[3] += vyx;
+      virdisp[4] += vzx;
+      virdisp[5] += vzy;
+
+      // energy = e
+      // virial = 6-vec vir
+      // NOTE: add tally function
+      
+      if (evflag) {
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   dispersion_kspace = KSpace portion of Ewald dispersion
+   adapted from Tinker edrecip1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dispersion_kspace()
+{
+  int i,j,k,m,n,ix,iy,iz,ib,jb,kb,itype,iclass;
+  int nhalf1,nhalf2,nhalf3;
+  int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
+  int i0,iatm,igrd0;
+  int it1,it2,it3;
+  int j0,jgrd0;
+  int k0,kgrd0;
+  double e,fi,denom;
+  double r1,r2,r3;
+  double h1,h2,h3;
+  double term,vterm;
+  double expterm;
+  double erfcterm;
+  double hsq,struc2;
+  double h,hhh,b,bfac;
+  double term1,denom0;
+  double fac1,fac2,fac3;
+  double de1,de2,de3;
+  double dt1,dt2,dt3;
+  double t1,t2,t3;
+
+  // return if the Ewald coefficient is zero
+
+  if (aewald < 1.0e-6) return;
+
+  // owned atoms
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
+
+  // FFT moduli pre-computations
+  // set igrid for each atom and its B-spline coeffs
+
+  nfft1 = d_kspace->nx;
+  nfft2 = d_kspace->ny;
+  nfft3 = d_kspace->nz;
+  bsorder = d_kspace->order;
+
+  moduli();
+  bspline_fill();
+
+  // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+  // zeroed by zero()
+
+  double ***gridpre = (double ***) d_kspace->zero();
+
+  // map atoms to grid
+
+  grid_disp(gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my portion of complex 3d grid in FFT decomposition
+  
+  double *gridfft = d_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation 
+  // ---------------------
+
+  nhalf1 = (nfft1+1) / 2;
+  nhalf2 = (nfft2+1) / 2;
+  nhalf3 = (nfft3+1) / 2;
+
+  nxlo = d_kspace->nxlo_fft;
+  nxhi = d_kspace->nxhi_fft;
+  nylo = d_kspace->nylo_fft;
+  nyhi = d_kspace->nyhi_fft;
+  nzlo = d_kspace->nzlo_fft;
+  nzhi = d_kspace->nzhi_fft;
+
+  bfac = MY_PI / aewald;
+  fac1 = 2.0*pow(MY_PI,3.5);
+  fac2 = pow(aewald,3.0);
+  fac3 = -2.0*aewald*MY_PI*MY_PI;
+  denom0 = (6.0*volbox)/pow(MY_PI,1.5);
+
+  //qgrid[0][0][0][0] = 0.0;   // NOTE: why is this needed?
+  //qgrid[0][0][0][1] = 0.0;
+
+  n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+    	r1 = (i >= nhalf1) ? i-nfft1 : i;
+	r2 = (j >= nhalf2) ? j-nfft2 : j;
+	r3 = (k >= nhalf3) ? k-nfft3 : k;
+	h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+	h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+	h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+	hsq = h1*h1 + h2*h2 + h3*h3;
+	h = sqrt(hsq);
+	b = h*bfac;
+	hhh = h*hsq;
+	term = -b*b;
+	expterm = 0.0;
+	erfcterm = erfc(b);
+	denom = denom0*bsmod1[i]*bsmod2[j]*bsmod3[k];
+	if (term > -50.0 && hsq != 0.0) {
+	  expterm = exp(term);
+	  erfcterm = erfc(b);
+	  term1 = fac1*erfcterm*hhh + expterm*(fac2 + fac3*hsq);
+	  struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
+	  e = -(term1 / denom) * struc2;
+	  edisp += e;
+	  vterm = 3.0 * (fac1*erfcterm*h + fac3*expterm) * struc2/denom;
+	  virdisp[0] += h1*h1*vterm - e; 
+	  virdisp[1] += h2*h2*vterm - e;
+	  virdisp[2] += h3*h3*vterm - e;
+	  virdisp[3] += h1*h2*vterm;
+	  virdisp[4] += h1*h3*vterm;
+	  virdisp[5] += h2*h3*vterm;
+	} else term1 = 0.0;
+	// NOTE: pre-calc this division only once
+	gridfft[n] *= -(term1/denom);
+	gridfft[n+1] *= -(term1/denom);
+	n += 2;
+      }
+    }
+  }
+
+  // post-convolution operations including backward FFT
+  // gridppost = my portion of 3d grid in brick decomp w/ ghost values
+
+  double ***gridpost = (double ***) d_kspace->post_convolution();
+
+  // get first derivatives of the reciprocal space energy 
+
+  int nlpts = (bsorder-1) / 2;
+  int nrpts = bsorder - nlpts - 1;
+
+  for (m = 0; m < nlocal; m++) {
+    itype = amtype[m];
+    iclass = amtype2class[itype];
+    de1 = de2 = de3 = 0.0;
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      t3 = thetai3[m][kb][0];
+      dt3 = nfft3 * thetai3[m][kb][1];
+
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+        t2 = thetai2[m][jb][0];
+        dt2 = nfft2 * thetai2[m][jb][1];
+
+	i = igrid[m][0] - nlpts;
+	for (ib = 0; ib < bsorder; ib++) {
+	  t1 = thetai1[m][ib][0];
+          dt1 = nfft1 * thetai1[m][ib][1];
+          term = gridpost[k][j][i];
+          de1 += 2.0*term*dt1*t2*t3;
+          de2 += 2.0*term*dt2*t1*t3;
+          de3 += 2.0*term*dt3*t1*t2;
+	  i++;
+        }
+	j++;
+      }
+      k++;
+    }
+
+    fi = csix[iclass];
+    fdisp[m][0] += fi * (recip[0][0]*de1 + recip[0][1]*de2 + recip[0][2]*de3);
+    fdisp[m][1] += fi * (recip[1][0]*de1 + recip[1][1]*de2 + recip[1][2]*de3);
+    fdisp[m][2] += fi * (recip[2][0]*de1 + recip[2][1]*de2 + recip[2][2]*de3);
+  }
+
+  // account for the energy and virial correction terms
+
+  term = csixpr * aewald*aewald*aewald / denom0;
+
+  
+  if (me == 0) {
+    edisp -= term;
+    virdisp[0] += term;
+    virdisp[1] += term;
+    virdisp[2] += term;
+  }
+}
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
new file mode 100644
index 0000000000..2469c08f43
--- /dev/null
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -0,0 +1,1381 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel ator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
+#include <cctype>
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+#include "utils.h"
+
+using namespace LAMMPS_NS;
+
+enum{FFIELD,LITERATURE,ATOMTYPE,VDWL,VDWLPAIR,BSTRETCH,SBEND,ABEND,
+     PAULI,DISPERSION,UB,OUTPLANE,TORSION,PITORSION,ATOMMULT,
+     QPENETRATION,DIPPOLAR,QTRANSFER,UNKNOWN};
+enum{ALLINGER,BUFFERED_14_7};
+enum{ARITHMETIC,GEOMETRIC,CUBIC_MEAN,R_MIN,SIGMA,DIAMETER,HARMONIC,HHG,W_H};
+enum{MUTUAL,OPT,TCG,DIRECT};
+enum{NOFRAME,ZONLY,ZTHENX,BISECTOR,ZBISECT,THREEFOLD};
+enum{GEAR,ASPC,LSQR};
+
+#define MAXLINE 65536              // crazy big for TORSION-TORSION section
+#define MAX_TYPE_PER_GROUP 6       // max types per AMOEBA group
+#define MAX_FRAME_PER_TYPE 32      // max multipole frames for any AMOEBA type
+
+#define DELTA_TYPE_CLASS 32
+#define DELTA_VDWL_PAIR 16
+
+#define BOHR 0.52917721067         // Bohr in Angstroms
+
+// methods to read, parse, and store info from force field file
+
+/* ----------------------------------------------------------------------
+   set default values for items read from PRM and key files
+------------------------------------------------------------------------- */
+
+void PairAmoeba::set_defaults()
+{
+  for (int i = 0; i <= 4; i++) {
+    special_hal[i] = 1.0;
+    special_repel[i] = 1.0;
+    special_disp[i] = 1.0;
+    special_mpole[i] = 1.0;
+    special_polar_pscale[i] = 1.0;
+    special_polar_piscale[i] = 1.0;
+    special_polar_wscale[i] = 1.0;
+  }
+
+  polar_dscale = 0.0;
+  polar_uscale = 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   read PRM force field file
+------------------------------------------------------------------------- */
+
+void PairAmoeba::read_prmfile(char *filename)
+{
+  int n,nextflag;
+
+  // open potential file
+
+  int me = comm->me;
+  FILE *fptr;
+  char line[MAXLINE],next[MAXLINE];
+
+  if (me == 0) {
+    fptr = utils::open_potential(filename,lmp,nullptr);
+    if (fptr == NULL) {
+      char str[128];
+      snprintf(str,128,"Cannot open AMOEBA PRM file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read sections, one at a time
+  // Force Field Definition section must come first
+  // skip Literature References section
+  // Atom Type Definitions must come before any other section
+  // other sections can follow in any order
+
+  // NOTE: don't use tokenize when not needed, doc string methods better
+  // NOTE: how to insure each section had enough lines?
+
+  int forcefield_flag = 0;
+  int atomtype_flag = 0;
+  int section;
+
+  while (1) {
+    if (me == 0) n = read_section_name(fptr,line);
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    if (n < 0) break;
+    MPI_Bcast(line,n+1,MPI_CHAR,0,world);
+
+    //printf("Section: %s\n",line);
+
+    if (strstr(line,"Force Field") == line) section = FFIELD;
+    else if (strstr(line,"Literature") == line) section = LITERATURE;
+    else if (strstr(line,"Atom Type") == line) section = ATOMTYPE;
+    else if (strstr(line,"Van der Waals Param") == line) section = VDWL;
+    else if (strstr(line,"Van der Waals Pair") == line) section = VDWLPAIR;
+    else if (strstr(line,"Bond Stretching") == line) section = BSTRETCH;
+    else if (strstr(line,"Stretch-Bend") == line) section = SBEND;
+    else if (strstr(line,"Angle Bending") == line) section = ABEND;
+    else if (strstr(line,"Pauli Repulsion") == line) section = PAULI;
+    else if (strstr(line,"Dispersion Param") == line) section = DISPERSION;
+    else if (strstr(line,"Urey-Bradley") == line) section = UB;
+    else if (strstr(line,"Out-of-Plane") == line) section = OUTPLANE;
+    else if (strstr(line,"Torsional") == line) section = TORSION;
+    else if (strstr(line,"Pi-Torsion") == line) section = PITORSION;
+    else if (strstr(line,"Atomic Multipole") == line) section = ATOMMULT;
+    else if (strstr(line,"Charge Penetration") == line) section = QPENETRATION;
+    else if (strstr(line,"Dipole Polarizability") == line) section = DIPPOLAR;
+    else if (strstr(line,"Charge Transfer") == line) section = QTRANSFER;
+    else {
+      if (me == 0) printf("Skipping section: %s\n",line);
+      section = UNKNOWN;
+    }
+
+    if (forcefield_flag == 0 && section != FFIELD)
+      error->all(FLERR,"Force Field is not first section of "
+                 "pair amoeba potential file");
+    if (section != FFIELD && section != LITERATURE && section != ATOMTYPE && 
+        section != UNKNOWN && atomtype_flag == 0)
+      error->all(FLERR,"Atom Type section of pair amoeba potential file "
+                 "must come before all but Force Field section");
+
+    if (section == FFIELD) forcefield_flag = 1;
+    if (section == ATOMTYPE) atomtype_flag = 1;
+
+    if (section == ATOMMULT) {
+      for (int i = 1; i <= n_amtype; i++) nmultiframe[i] = 0;
+    }
+
+    nextflag = 0;
+
+    while (1) {
+      if (me == 0) n = read_section_line(fptr,line,nextflag,next);
+      MPI_Bcast(&n,1,MPI_INT,0,world);
+      if (n < 0) break;
+      MPI_Bcast(line,n+1,MPI_CHAR,0,world);
+      if (n == 0) break;    // line starting with #### = next section line
+
+      // convert all chars in line to lower-case
+
+      for (int i = 0; i < n; i++)
+	line[i] = tolower(line[i]);
+      
+      char *copy;
+      char **words;
+      int nwords = tokenize(line,words,copy);
+
+      if (section == FFIELD) file_ffield(nwords,words);
+      else if (section == LITERATURE) file_literature(nwords,words);
+      else if (section == ATOMTYPE) file_atomtype(nwords,words);
+      else if (section == VDWL) file_vdwl(nwords,words);
+      else if (section == VDWLPAIR) file_vdwl_pair(nwords,words);
+      else if (section == BSTRETCH) file_bstretch(nwords,words);
+      else if (section == SBEND) file_sbend(nwords,words);
+      else if (section == ABEND) file_abend(nwords,words);
+      else if (section == PAULI) file_pauli(nwords,words);
+      else if (section == DISPERSION) file_dispersion(nwords,words);
+      else if (section == UB) file_ub(nwords,words);
+      else if (section == OUTPLANE) file_outplane(nwords,words);
+      else if (section == TORSION) file_torsion(nwords,words);
+      else if (section == PITORSION) file_pitorsion(nwords,words);
+      else if (section == ATOMMULT) file_multipole(nwords,words);
+      else if (section == QPENETRATION) file_charge_penetration(nwords,words);
+      else if (section == DIPPOLAR) file_dippolar(nwords,words);
+      else if (section == QTRANSFER) file_charge_transfer(nwords,words);
+      else if (section == UNKNOWN) {}
+
+      delete [] copy;
+      delete [] words;
+    }
+
+    if (n < 0) break;
+  }
+
+  if (me == 0) fclose(fptr);
+
+  if (forcefield_flag == 0 || atomtype_flag == 0)
+    error->all(FLERR,"Pair amoeba potential file incomplete");
+}
+
+/* ----------------------------------------------------------------------
+   read optional KEY file of one-line settings
+------------------------------------------------------------------------- */
+
+void PairAmoeba::read_keyfile(char *filename)
+{
+  double aprd,bprd,cprd;
+  
+  // default settings for which there are keyword options
+
+  aprd = bprd = cprd = 0.0;
+  
+  vdwcut = 9.0;
+  vdwtaper = 0.9 * vdwcut;
+  repcut = 6.0;
+  reptaper = 0.9 * repcut;
+  dispcut = 9.0;
+  disptaper = 0.9 * dispcut;
+  mpolecut = 9.0;
+  mpoletaper = 0.65 * mpolecut;
+  ctrncut = 6.0;
+  ctrntaper = 0.9 * ctrncut;
+
+  ewaldcut = 7.0;
+  dewaldcut = 7.0;
+  usolvcut = 4.5;
+  udiag = 2.0;
+
+  dhal = 0.07;
+  ghal = 0.12;
+
+  use_ewald = use_dewald = 0;
+
+  bseorder = 5;
+  bsporder = 5;
+  bsdorder = 4;
+
+  aeewald = 0.4;
+  apewald = 0.4;
+  adewald = 0.4;
+
+  use_pred = 0;
+  polpred = LSQR;
+  politer = 100;
+  poleps = 1.0e-6;
+
+  pcgprec = 1;
+  pcgpeek = 1.0;
+  pcgguess = 1;
+
+  aeewald_key = apewald_key = adewald_key = 0;
+  pmegrid_key = dpmegrid_key = 0;
+
+  // done if keyfile not specified by pair_coeff command
+
+  if (!filename) return;
+  
+  // open key file
+
+  int me = comm->me;
+  FILE *fptr;
+  char line[MAXLINE],next[MAXLINE];
+  if (me == 0) {
+    fptr = utils::open_potential(filename,lmp,nullptr);
+    if (fptr == NULL) {
+      char str[128];
+      snprintf(str,128,"Cannot open AMOEBA key file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read lines, one at a time
+
+  int n;
+  char *ptr,*keyword;
+
+  while (1) {
+    if (me == 0) {
+      ptr = fgets(line,MAXLINE,fptr);
+      if (!ptr) n = -1;
+      else n = strlen(line);
+    }
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    if (n < 0) break;
+    MPI_Bcast(line,n+1,MPI_CHAR,0,world);
+    if (strspn(line," \t\n\r") == strlen(line)) continue;
+
+    // convert all chars in line to lower-case
+
+    for (int i = 0; i < n; i++)
+      line[i] = tolower(line[i]);
+
+    char *copy;
+    char **words;
+    int nwords = tokenize(line,words,copy);
+    keyword = words[0];
+
+    if (strstr(keyword,"#") || strstr(keyword,"!!") || !isalpha(keyword[0])) {
+
+    } else if (strcmp(keyword,"a-axis") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      aprd = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (strcmp(keyword,"b-axis") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      bprd = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (strcmp(keyword,"c-axis") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      cprd = utils::numeric(FLERR,words[1],true,lmp);
+
+    } else if (strcmp(keyword,"cutoff") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      double cut = utils::numeric(FLERR,words[1],true,lmp);
+      vdwcut = repcut = dispcut = mpolecut = ctrncut = ewaldcut = dewaldcut = cut;
+      vdwtaper = 0.9 * vdwcut;
+      reptaper = 0.9 * repcut;
+      disptaper = 0.9 * dispcut;
+      mpoletaper = 0.65 * mpolecut;
+      ctrntaper = 0.9 * ctrncut;
+    } else if (strcmp(keyword,"taper") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      double taper = utils::numeric(FLERR,words[1],true,lmp);
+      if (taper >= 1.0) {
+	vdwtaper = reptaper = disptaper = mpoletaper = ctrntaper = taper;
+      } else {
+	taper = -taper;
+	vdwtaper = taper * vdwcut;
+	reptaper = taper * repcut;
+	disptaper = taper * dispcut;
+	mpoletaper = taper * mpolecut;
+	ctrntaper = taper * ctrncut;
+      }
+    } else if (strcmp(keyword,"vdw-cutoff") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      vdwcut = utils::numeric(FLERR,words[1],true,lmp);
+      vdwtaper = 0.9 * vdwcut;
+    } else if (strcmp(keyword,"repulsion-cutoff") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      repcut = utils::numeric(FLERR,words[1],true,lmp);
+      reptaper = 0.9 * repcut;
+    } else if (strcmp(keyword,"dispersion-cutoff") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      dispcut = utils::numeric(FLERR,words[1],true,lmp);
+      disptaper = 0.9 * dispcut;
+    } else if (strcmp(keyword,"mpole-cutoff") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      mpolecut = utils::numeric(FLERR,words[1],true,lmp);
+      mpoletaper = 0.65 * mpolecut;
+    } else if (strcmp(keyword,"ctrn-cutoff") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      ctrncut = utils::numeric(FLERR,words[1],true,lmp);
+      ctrntaper = 0.9 * ctrncut;
+    } else if (strcmp(keyword,"ewald-cutoff") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      ewaldcut = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (strcmp(keyword,"dewald-cutoff") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      dewaldcut = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (strcmp(keyword,"usolve-cutoff") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      usolvcut = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (strcmp(keyword,"usolve-diag") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      udiag = utils::numeric(FLERR,words[1],true,lmp);
+
+    } else if (strcmp(keyword,"vdw-taper") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      vdwtaper = utils::numeric(FLERR,words[1],true,lmp);
+      if (vdwtaper < 1.0) vdwtaper = -vdwtaper * vdwcut;
+    } else if (strcmp(keyword,"repulsion-taper") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      reptaper = utils::numeric(FLERR,words[1],true,lmp);
+      if (reptaper < 1.0) reptaper = -reptaper * repcut;
+    } else if (strcmp(keyword,"dispersion-taper") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      disptaper = utils::numeric(FLERR,words[1],true,lmp);
+      if (disptaper < 1.0) disptaper = -disptaper * vdwcut;
+    } else if (strcmp(keyword,"mpole-taper") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      mpoletaper = utils::numeric(FLERR,words[1],true,lmp);
+      if (mpoletaper < 1.0) mpoletaper = -mpoletaper * vdwcut;
+    } else if (strcmp(keyword,"ctrn-taper") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      ctrntaper = utils::numeric(FLERR,words[1],true,lmp);
+      if (ctrntaper < 1.0) ctrntaper = -ctrntaper * vdwcut;
+
+    } else if (strcmp(keyword,"delta-halgren") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      dhal = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (strcmp(keyword,"gamma-halgren") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      ghal = utils::numeric(FLERR,words[1],true,lmp);
+
+    } else if (strcmp(keyword,"ewald") == 0) {
+      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      use_ewald = 1;
+    } else if (strcmp(keyword,"dewald") == 0) {
+      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      use_dewald = 1;
+      
+    } else if (strcmp(keyword,"pme-order") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      bseorder = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (strcmp(keyword,"ppme-order") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      bsporder = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (strcmp(keyword,"dpme-order") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      bsdorder = utils::numeric(FLERR,words[1],true,lmp);
+
+    } else if (strcmp(keyword,"pme-grid") == 0) {
+      if (nwords != 2 && nwords != 4)
+	error->all(FLERR,"AMOEBA keyfile line is invalid");
+      if (nwords == 2)
+	nefft1 = nefft2 = nefft3 = utils::numeric(FLERR,words[1],true,lmp);
+      else {
+	nefft1 = utils::numeric(FLERR,words[1],true,lmp);
+	nefft2 = utils::numeric(FLERR,words[2],true,lmp);
+	nefft3 = utils::numeric(FLERR,words[3],true,lmp);
+      }
+      pmegrid_key = 1;
+    } else if (strcmp(keyword,"dpme-grid") == 0) {
+      if (nwords != 2 && nwords != 4)
+	error->all(FLERR,"AMOEBA keyfile line is invalid");
+      if (nwords == 2)
+	ndfft1 = ndfft2 = ndfft3 = utils::numeric(FLERR,words[1],true,lmp);
+      else {
+	ndfft1 = utils::numeric(FLERR,words[1],true,lmp);
+	ndfft2 = utils::numeric(FLERR,words[2],true,lmp);
+	ndfft3 = utils::numeric(FLERR,words[3],true,lmp);
+      }
+      dpmegrid_key = 1;
+
+    } else if (strcmp(keyword,"ewald-alpha") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      aeewald = utils::numeric(FLERR,words[1],true,lmp);
+      aeewald_key = 1;
+    } else if (strcmp(keyword,"pewald-alpha") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      apewald = utils::numeric(FLERR,words[1],true,lmp);
+      apewald_key = 1;
+    } else if (strcmp(keyword,"dewald-alpha") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      adewald = utils::numeric(FLERR,words[1],true,lmp);
+      adewald_key = 1;
+
+    // polarization options
+
+    } else if (strcmp(words[0],"polarization") == 0) {
+      if (strcmp(words[1],"mutual") == 0) poltyp = MUTUAL;
+      else if (strstr(words[1],"opt") == words[1]) {
+	poltyp = OPT;
+	if (strcmp(words[1],"opt") == 0) optorder = 4;
+	else optorder = utils::inumeric(FLERR,&words[1][3],true,lmp);
+	if (optorder < 1 || optorder > 6) 
+	  error->all(FLERR,"Unrecognized polarization OPTn in AMOEBA FF file");
+      } else if (strcmp(words[1],"tcg") == 0)
+	error->all(FLERR,"Polarization TCG not yet supported in AMOEBA/HIPPO");
+      else if (strcmp(words[1],"direct") == 0) poltyp = DIRECT;
+      else error->all(FLERR,"Unrecognized polarization in AMOEBA FF file");
+
+    } else if (strcmp(keyword,"polar-predict") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      if (strcmp(words[1],"gear") == 0) {
+	polpred = GEAR;
+	maxualt = 7;
+      } else if (strcmp(words[1],"aspc") == 0) {
+	polpred = ASPC;
+	maxualt = 17;
+      } else if (strcmp(words[1],"lsqr") == 0) {
+	polpred = LSQR;
+	maxualt = 7;
+      } else error->all(FLERR,"AMOEBA keyfile line is invalid");
+      use_pred = 1;
+    } else if (strcmp(keyword,"polar-iter") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      politer = utils::inumeric(FLERR,words[1],true,lmp);
+    } else if (strcmp(keyword,"polar-eps") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      poleps = utils::numeric(FLERR,words[1],true,lmp);
+
+    } else if (strcmp(keyword,"pcg-precond") == 0) {
+      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      pcgprec = 1;
+    } else if (strcmp(keyword,"pcg-noprecond") == 0) {
+      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      pcgprec = 0;
+    } else if (strcmp(keyword,"pcg-guess") == 0) {
+      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      pcgguess = 1;
+    } else if (strcmp(keyword,"pcg-noguess") == 0) {
+      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      pcgguess = 0;
+    } else if (strcmp(keyword,"pcg-peek") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      pcgpeek = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (strcmp(keyword,"usolve-diag") == 0) {
+      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
+      udiag = utils::numeric(FLERR,words[1],true,lmp);
+      
+    } else {}
+
+    delete [] copy;
+    delete [] words;
+  }
+
+  // close key file
+  
+  if (me == 0) fclose(fptr);
+
+  // cutoff resets for long-range interactions
+
+  if (use_ewald) mpolecut = ewaldcut;
+  if (use_dewald) dispcut = dewaldcut;
+  
+  // error checks
+
+  if (use_ewald || use_dewald) {
+    if (domain->nonperiodic)
+      error->all(FLERR,"AMOEBA KSpace requires fully periodic system");
+  }
+
+  if (aprd > 0.0 && (!domain->xperiodic || domain->xprd != aprd))
+    error->all(FLERR,"AMOEBA abc prd does not match LAMMPS domain");
+  if (bprd > 0.0 && (!domain->yperiodic || domain->yprd != bprd))
+    error->all(FLERR,"AMOEBA abc prd does not match LAMMPS domain");
+  if (cprd > 0.0 && (!domain->zperiodic || domain->zprd != cprd))
+    error->all(FLERR,"AMOEBA abc prd does not match LAMMPS domain");
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairAmoeba::read_section_name(FILE *fp, char *line)
+{
+  char dummy[MAXLINE];
+
+  // loop on read line
+  // return -1 if EOF
+  // skip line if blank
+  // tokenize
+  // if ncount <= 2 skip line
+  // if 1st word and last word != ## then error
+  // pack line with 2nd thru next-to-last words
+  // return length of line
+
+  char *ptr,*copy;
+  char **words;
+  int nwords;
+
+  while (1) {
+    ptr = fgets(line,MAXLINE,fp);
+    if (!ptr) return -1;
+    if (strspn(line," \t\n\r") == strlen(line)) continue;
+    nwords = tokenize(line,words,copy);
+    if (nwords <= 2) {
+      delete [] copy;
+      delete [] words;
+      continue;
+    }
+    break;
+  }
+   
+  if ((strstr(words[0],"##") != words[0]) || 
+      (strstr(words[nwords-1],"##") != words[nwords-1]))
+    error->one(FLERR,"Section header of pair amoeba potential file is invalid");
+
+  line[0] = '\0';
+  for (int i = 1; i < nwords-1; i++) {
+    if (i > 1) strcat(line," ");
+    strcat(line,words[i]);
+  }
+  int n = strlen(line);
+
+  delete [] copy;
+  delete [] words;
+
+  // skip next 2 lines of section header
+
+  fgets(dummy,MAXLINE,fp);
+  fgets(dummy,MAXLINE,fp);
+
+  return n;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairAmoeba::read_section_line(FILE *fp, char *line, 
+                                  int &nextflag, char *next)
+{
+  // loop on read line
+  // if next line defined, use it instead of read
+  // return -1 if EOF
+  // skip line if blank
+  // tokenize
+  // if first word starts with ####, return 0
+  // if first word starts with # or !!, continue
+  // append continuation lines to line
+  //   until a line is blank, starts with #, starts with alpha char, or EOF
+  // save next line read, and set nextflag for next call
+  // return length of line
+  
+  char *ptr,*copy,*copy_next;
+  char **words,**words_next;
+  int nwords,nwords_next;
+
+  copy = copy_next = NULL;
+  words = words_next = NULL;
+
+  while (1) {
+    if (nextflag) {
+      strcpy(line,next);
+      nextflag = 0;
+    } else {
+      ptr = fgets(line,MAXLINE,fp);
+      if (!ptr) return -1;
+    }
+
+    if (strspn(line," \t\n\r") == strlen(line)) continue;
+    nwords = tokenize(line,words,copy);
+    if (strstr(words[0],"####")) {
+      delete [] words;
+      delete [] copy;
+      return 0;
+    }
+    if (strstr(words[0],"#") || strstr(words[0],"!!") || !isalpha(words[0][0])) {
+      delete [] words;
+      delete [] copy;
+      words = NULL;
+      copy = NULL;
+      continue;
+    }
+    while (1) {
+      ptr = fgets(next,MAXLINE,fp);
+      if (!ptr) {
+        nextflag = 0;
+        delete [] words;
+        delete [] copy;
+        return strlen(line);
+      }
+      nwords_next = tokenize(next,words_next,copy_next);
+      if (nwords_next == 0) break;
+      if (words_next[0][0] == '#') break;
+      if (isalpha(words_next[0][0])) break;
+      strcat(line,next);
+      delete [] words_next;
+      delete [] copy_next;
+    }
+    nextflag = 1;
+    break;
+  }
+
+  delete [] copy;
+  delete [] words;
+  delete [] copy_next;
+  delete [] words_next;
+
+  int n = strlen(line);
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   tokenize str into white-space separated words
+   return nwords = number of words
+   return words = vector of ptrs to each word
+   also return copystr since words points into it
+   if a word is !!, that word and the rest of the line is discarded
+   IMPORTANT: caller must delete words and copystr
+------------------------------------------------------------------------- */
+
+int PairAmoeba::tokenize(char *str, char **&words, char *&copystr)
+{
+  int n = strlen(str) + 1;
+  copystr = new char[n];
+  strcpy(copystr,str);
+
+  int nword = count_words(copystr);
+  words = new char*[nword];
+
+  nword = 0;
+  char *word = strtok(copystr," \t\n\r\f");
+  while (word) {
+    words[nword++] = word;
+    word = strtok(NULL," \t\n\r\f");
+    if (word && strcmp(word,"!!") == 0) break;
+  }
+
+  return nword;
+}
+
+/* ----------------------------------------------------------------------
+   count and return words in a single line
+   make copy of line before using strtok so as not to change line
+------------------------------------------------------------------------- */
+
+int PairAmoeba::count_words(const char *line)
+{
+  int n = strlen(line) + 1;
+  char *copy = new char[n];
+  strcpy(copy,line);
+
+  if (strtok(copy," \t\n\r\f") == NULL) {
+    delete [] copy;
+    return 0;
+  }
+  n = 1;
+  while (strtok(NULL," \t\n\r\f")) n++;
+
+  delete [] copy;
+  return n;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_ffield(int nwords, char **words)
+{
+  double tmp;
+
+  if (strcmp(words[0],"forcefield") == 0) {
+    int n = strlen(words[1]) + 1;
+    forcefield = new char[n];
+    strcpy(forcefield,words[1]);
+
+  } else if (strcmp(words[0],"bond-cubic") == 0) {
+    bond_cubic = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"bond-quartic") == 0) {
+    bond_quartic = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"angle-cubic") == 0) {
+    angle_cubic = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"angle-quartic") == 0) {
+    angle_quartic = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"angle-pentic") == 0) {
+    angle_pentic = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"angle-sextic") == 0) {
+    angle_sextic = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"opbendtype") == 0) {
+    if (strcmp(words[1],"allinger") == 0) opbendtype = ALLINGER;
+    else error->all(FLERR,"Unrecognized opbendtype in AMOEBA FF file");
+  } else if (strcmp(words[0],"opbend-cubic") == 0) {
+    opbend_cubic = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"opbend-quartic") == 0) {
+    opbend_quartic = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"opbend-pentic") == 0) {
+    opbend_pentic = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"opbend-sextic") == 0) {
+    opbend_sextic = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"torsionunit") == 0) {
+    torsion_unit = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"vdwtype") == 0) {
+    if (strcmp(words[1],"buffered-14-7") == 0) vdwtype = BUFFERED_14_7;
+    else error->all(FLERR,"Unrecognized vdwtype in AMOEBA FF file");
+  } else if (strcmp(words[0],"radiusrule") == 0) {
+    if (strcmp(words[1],"arithmetic") == 0) radius_rule = ARITHMETIC;
+    else if (strcmp(words[1],"geometric") == 0) radius_rule = GEOMETRIC;
+    else if (strcmp(words[1],"cubic-mean") == 0) radius_rule = CUBIC_MEAN;
+    else error->all(FLERR,"Unrecognized radiusrule in AMOEBA FF file");
+  } else if (strcmp(words[0],"radiustype") == 0) {
+    if (strcmp(words[1],"r-min") == 0) radius_type = R_MIN;
+    else if (strcmp(words[1],"sigma") == 0) radius_type = SIGMA;
+    else error->all(FLERR,"Unrecognized radiustype in AMOEBA FF file");
+  } else if (strcmp(words[0],"radiussize") == 0) {
+    if (strcmp(words[1],"diameter") == 0) radius_size = DIAMETER;
+    else error->all(FLERR,"Unrecognized radiussize in AMOEBA FF file");
+  } else if (strcmp(words[0],"epsilonrule") == 0) {
+    if (strcmp(words[1],"arithmetic") == 0) epsilon_rule = ARITHMETIC;
+    else if (strcmp(words[1],"geometric") == 0) epsilon_rule = GEOMETRIC;
+    else if (strcmp(words[1],"harmonic") == 0) epsilon_rule = HARMONIC;
+    else if (strcmp(words[1],"hhg") == 0) epsilon_rule = HHG;
+    else if (strcmp(words[1],"w-h") == 0) epsilon_rule = W_H;
+    else error->all(FLERR,"Unrecognized epsilonrule in AMOEBA FF file");
+
+  } else if (strcmp(words[0],"dielectric") == 0) {
+    am_dielectric = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"polarization") == 0) {
+    if (strcmp(words[1],"mutual") == 0) poltyp = MUTUAL;
+    else if (strstr(words[1],"opt") == words[1]) {
+      poltyp = OPT;
+      if (strcmp(words[1],"opt") == 0) optorder = 4;
+      else optorder = utils::inumeric(FLERR,&words[1][3],true,lmp);
+      if (optorder < 1 || optorder > 6) 
+        error->all(FLERR,"Unrecognized polarization OPTn in AMOEBA FF file");
+    } else if (strcmp(words[1],"tcg") == 0)
+      error->all(FLERR,"Polarization TCG not yet supported in AMOEBA/HIPPO");
+    else if (strcmp(words[1],"direct") == 0) poltyp = DIRECT;
+    else error->all(FLERR,"Unrecognized polarization in AMOEBA FF file");
+
+  // NOTE: enable all variants of special settings
+  //       do these need to be set to defaults if don't appear in file?
+    
+  } else if (strcmp(words[0],"vdw-12-scale") == 0) {
+    special_hal[1] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"vdw-13-scale") == 0) {
+    special_hal[2] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"vdw-14-scale") == 0) {
+    special_hal[3] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"vdw-15-scale") == 0) {
+    special_hal[4]  = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"rep-12-scale") == 0) {
+    special_repel[1] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"rep-13-scale") == 0) {
+    special_repel[2] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"rep-14-scale") == 0) {
+    special_repel[3] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"rep-15-scale") == 0) {
+    special_repel[4]  = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"disp-12-scale") == 0) {
+    special_disp[1] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"disp-13-scale") == 0) {
+    special_disp[2] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"disp-14-scale") == 0) {
+    special_disp[3] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"disp-15-scale") == 0) {
+    special_disp[4]  = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"mpole-12-scale") == 0) {
+    special_mpole[1] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"mpole-13-scale") == 0) {
+    special_mpole[2] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"mpole-14-scale") == 0) {
+    special_mpole[3] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"mpole-15-scale") == 0) {
+    special_mpole[4] = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"polar-12-scale") == 0) {
+    special_polar_pscale[1] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"polar-13-scale") == 0) {
+    special_polar_pscale[2] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"polar-14-scale") == 0) {
+    special_polar_pscale[3] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"polar-15-scale") == 0) {
+    special_polar_pscale[4] = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"polar-12-intra") == 0) {
+    special_polar_piscale[1] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"polar-13-intra") == 0) {
+    special_polar_piscale[2] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"polar-14-intra") == 0) {
+    special_polar_piscale[3] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"polar-15-intra") == 0) {
+    special_polar_piscale[4] = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"induce-12-scale") == 0) {
+    special_polar_wscale[1] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"induce-13-scale") == 0) {
+    special_polar_wscale[2] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"induce-14-scale") == 0) {
+    special_polar_wscale[3] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"induce-15-scale") == 0) {
+    special_polar_wscale[4] = utils::numeric(FLERR,words[1],true,lmp);
+
+  } else if (strcmp(words[0],"direct-11-scale") == 0) {
+    polar_dscale = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"direct-12-scale") == 0) {
+    // NOTE: could error check that value = 1
+  } else if (strcmp(words[0],"direct-13-scale") == 0) {
+  } else if (strcmp(words[0],"direct-14-scale") == 0) {
+
+  } else if (strcmp(words[0],"mutual-11-scale") == 0) {
+    polar_uscale = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (strcmp(words[0],"mutual-12-scale") == 0) {
+    // NOTE: could error check that value = 1
+  } else if (strcmp(words[0],"mutual-13-scale") == 0) {
+  } else if (strcmp(words[0],"mutual-14-scale") == 0) {
+
+  } else {
+    char str[128];
+    sprintf(str,"Unrecognized pair amoeba force field definition: %s",words[0]);
+    error->all(FLERR,str);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_literature(int nwords, char **words)
+{
+  // do nothing, this section is skipped
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_atomtype(int nwords, char **words)
+{
+  if (nwords < 8)
+    error->all(FLERR,"AMOEBA atom type line is invalid");
+  if (strcmp(words[0],"atom") != 0) 
+    error->all(FLERR,"AMOEBA atom type line is invalid");
+ 
+  int itype = utils::inumeric(FLERR,words[1],true,lmp);
+  int iclass = utils::inumeric(FLERR,words[2],true,lmp);
+
+  // grow per-type and per-class vecs/arrays as needed
+
+  allocate_type_class(itype,iclass);
+
+  n_amtype = MAX(n_amtype,itype);
+  n_amclass = MAX(n_amclass,iclass);
+
+  // store words from line
+
+  amtype_defined[itype] = 1;
+  amclass_defined[iclass] = 1;
+  amtype2class[itype] = iclass;
+
+  atomic_num[itype] = utils::inumeric(FLERR,words[nwords-3],true,lmp);
+  am_mass[itype] = utils::numeric(FLERR,words[nwords-2],true,lmp);
+  valence[itype] = utils::inumeric(FLERR,words[nwords-1],true,lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_vdwl(int nwords, char **words)
+{
+  if (nwords != 4 && nwords != 5)
+    error->all(FLERR,"AMOEBA Van der Waals line is invalid");
+  if (strcmp(words[0],"vdw") != 0) 
+    error->all(FLERR,"AMOEBA Van der Waals line is invalid");
+
+  int iclass = utils::inumeric(FLERR,words[1],true,lmp);
+  if (iclass < 1 || iclass > n_amclass)
+    error->all(FLERR,"AMOEBA Van der Waals type index is invalid");
+
+  vdwl_sigma[iclass] = utils::numeric(FLERR,words[2],true,lmp);
+  vdwl_eps[iclass] = utils::numeric(FLERR,words[3],true,lmp);
+  if (nwords == 4) kred[iclass] = 0.0;
+  else kred[iclass] = utils::numeric(FLERR,words[4],true,lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_vdwl_pair(int nwords, char **words)
+{
+  if (nwords != 5) 
+    error->all(FLERR,"AMOEBA Van der Waals pair line is invalid");
+  if (strcmp(words[0],"vdwpr") != 0) 
+    error->all(FLERR,"AMOEBA Van der Waals pair line is invalid");
+
+  if (nvdwl_pair == max_vdwl_pair) {
+    max_vdwl_pair += DELTA_VDWL_PAIR;
+    memory->grow(vdwl_class_pair,max_vdwl_pair,2,"amoeba:vdwl_class_pair");
+    memory->grow(vdwl_sigma_pair,max_vdwl_pair,"amoeba:vdwl_sigma_pair");
+    memory->grow(vdwl_eps_pair,max_vdwl_pair,"amoeba:vdwl_eps_pair");
+  }
+
+  vdwl_class_pair[nvdwl_pair][0] = utils::inumeric(FLERR,words[1],true,lmp);
+  vdwl_class_pair[nvdwl_pair][1] = utils::inumeric(FLERR,words[2],true,lmp);
+  vdwl_sigma_pair[nvdwl_pair] = utils::numeric(FLERR,words[3],true,lmp);
+  vdwl_eps_pair[nvdwl_pair] = utils::numeric(FLERR,words[4],true,lmp);
+  nvdwl_pair++;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_bstretch(int nwords, char **words)
+{
+  if (nwords < 5)
+    error->all(FLERR,"AMOEBA bond stretch line is invalid");
+  if (strcmp(words[0],"bond") != 0) 
+    error->all(FLERR,"AMOEBA bond stretch line is invalid");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_sbend(int nwords, char **words)
+{
+  if (nwords != 6) 
+    error->all(FLERR,"AMOEBA strectch-bend line is invalid");
+  if (strstr(words[0],"strbnd") != words[0]) 
+    error->all(FLERR,"AMOEBA strectch-bend line is invalid");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_abend(int nwords, char **words)
+{
+  if (nwords < 6)
+    error->all(FLERR,"AMOEBA angle bending line is invalid");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_pauli(int nwords, char **words)
+{
+  if (nwords < 5)
+    error->all(FLERR,"AMOEBA Pauli repulsion line is invalid");
+  if (strstr(words[0],"repulsion") != words[0]) 
+    error->all(FLERR,"AMOEBA Pauli repulsion line is invalid");
+
+  int itype = utils::inumeric(FLERR,words[1],true,lmp);
+  if (itype < 1 || itype > n_amtype)
+    error->all(FLERR,"AMOEBA Pauli repulsion type index is invalid");
+
+  // negate the elepr setting
+
+  sizpr[itype] = utils::numeric(FLERR,words[2],true,lmp);
+  dmppr[itype] = utils::numeric(FLERR,words[3],true,lmp);
+  elepr[itype] = - fabs(utils::numeric(FLERR,words[4],true,lmp));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_dispersion(int nwords, char **words)
+{
+  if (nwords < 4)
+    error->all(FLERR,"AMOEBA dispersion line is invalid");
+  if (strstr(words[0],"dispersion") != words[0]) 
+    error->all(FLERR,"AMOEBA dipersion line is invalid");
+
+  int iclass = utils::inumeric(FLERR,words[1],true,lmp);
+  if (iclass < 1 || iclass > n_amclass)
+    error->all(FLERR,"AMOEBA dispersion class index is invalid");
+
+  csix[iclass] = utils::numeric(FLERR,words[2],true,lmp);
+  adisp[iclass] = utils::numeric(FLERR,words[3],true,lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_ub(int nwords, char **words)
+{
+  if (nwords != 6)
+    error->all(FLERR,"AMOEBA Urey-Bradley line is invalid");
+  if (strstr(words[0],"ureybrad") != words[0]) 
+    error->all(FLERR,"AMOEBA Urey-Bradley line is invalid");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_outplane(int nwords, char **words)
+{
+  if (nwords != 6)
+    error->all(FLERR,"AMOEBA out-of-plane bend line is invalid");
+  if (strstr(words[0],"opbend") != words[0]) 
+    error->all(FLERR,"AMOEBA out-of-plane bend line is invalid");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_torsion(int nwords, char **words)
+{
+  if (nwords != 14)
+    error->all(FLERR,"AMOEBA torsional line is invalid");
+  if (strstr(words[0],"torsion") != words[0]) 
+    error->all(FLERR,"AMOEBA torsional line is invalid");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_pitorsion(int nwords, char **words)
+{
+  if (nwords != 4)
+    error->all(FLERR,"AMOEBA pi-torsion line is invalid");
+  if (strstr(words[0],"pitors") != words[0])
+    error->all(FLERR,"AMOEBA pi-torsion line is invalid");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_multipole(int nwords, char **words)
+{
+  if (nwords < 12 || nwords > 15)
+    error->all(FLERR,"AMOEBA atomic multipole line is invalid");
+  if (strstr(words[0],"multipole") != words[0]) 
+    error->all(FLERR,"AMOEBA atomic multipole line is invalid");
+
+  int itype = utils::inumeric(FLERR,words[1],true,lmp);
+  if (itype < 1 || itype > n_amtype)
+    error->all(FLERR,"AMOEBA atomic multipole type index is invalid");
+
+  int iframe = nmultiframe[itype];
+  if (iframe == MAX_FRAME_PER_TYPE)
+    error->all(FLERR,"AMOEBA MAX_FRAME_PER_TYPE is too small");
+  
+  int extra;
+  if (nwords == 12) {
+    zpole[itype][iframe] = xpole[itype][iframe] = ypole[itype][iframe] = 0;
+    extra = 2;
+  } else if (nwords == 13) {
+    zpole[itype][iframe] = utils::inumeric(FLERR,words[2],true,lmp);
+    xpole[itype][iframe] = ypole[itype][iframe] = 0;
+    extra = 3;
+  } else if (nwords == 14) {
+    zpole[itype][iframe] = utils::inumeric(FLERR,words[2],true,lmp);
+    xpole[itype][iframe] = utils::inumeric(FLERR,words[3],true,lmp);
+    ypole[itype][iframe] = 0;
+    extra = 4;
+  } else if (nwords == 15) {
+    zpole[itype][iframe] = utils::inumeric(FLERR,words[2],true,lmp);
+    xpole[itype][iframe] = utils::inumeric(FLERR,words[3],true,lmp);
+    ypole[itype][iframe] = utils::inumeric(FLERR,words[4],true,lmp);
+    extra = 5;
+  }
+
+  for (int i = 0; i < 10; i++)
+    fpole[itype][iframe][i] = utils::numeric(FLERR,words[extra+i],true,lmp);
+
+  // convert fpole to be 13 values by symmetrizing quadrupole 3x3 matrix
+  // xx yx yy zx zy zz --> xx xy xz yz yy yz zx zy zz
+
+  double xx = fpole[itype][iframe][4];
+  double yx = fpole[itype][iframe][5];
+  double yy = fpole[itype][iframe][6];
+  double zx = fpole[itype][iframe][7];
+  double zy = fpole[itype][iframe][8];
+  double zz = fpole[itype][iframe][9];
+
+  fpole[itype][iframe][4] = xx;
+  fpole[itype][iframe][8] = yy;
+  fpole[itype][iframe][12] = zz;
+  fpole[itype][iframe][5] = fpole[itype][iframe][7] = yx;
+  fpole[itype][iframe][6] = fpole[itype][iframe][10] = zx;
+  fpole[itype][iframe][9] = fpole[itype][iframe][11] = zy;
+
+  // rescale pole values to real units
+  // convert the dipole and quadrupole moments to Angstroms
+  // quadrupole terms divided by 3 for use as traceless values
+
+  for (int i = 1; i < 4; i++)
+    fpole[itype][iframe][i] *= BOHR; 
+  for (int i = 4; i < 13; i++)
+    fpole[itype][iframe][i] *= BOHR*BOHR / 3.0;
+
+  // set mpaxis from xyz pole values
+  // uses both positive and negative values
+
+  mpaxis[itype][iframe] = ZTHENX;
+  if (zpole[itype][iframe] == 0) mpaxis[itype][iframe] = NOFRAME;
+  if (zpole[itype][iframe] != 0 && xpole[itype][iframe] == 0)
+    mpaxis[itype][iframe] = ZONLY;
+  if (zpole[itype][iframe] < 0 || xpole[itype][iframe] < 0)
+    mpaxis[itype][iframe] = BISECTOR;
+  if (xpole[itype][iframe] < 0 && ypole[itype][iframe] < 0)
+    mpaxis[itype][iframe] = ZBISECT;
+  int xyzmax = MAX(zpole[itype][iframe],xpole[itype][iframe]);
+  xyzmax = MAX(xyzmax,ypole[itype][iframe]);
+  if (xyzmax < 0) mpaxis[itype][iframe] = THREEFOLD;
+  if (mpaxis[itype][iframe] < 0) error->all(FLERR,"Mpaxis value not set");
+  
+  // now reset xyz pole to positive values
+
+  if (xpole[itype][iframe] < 0) xpole[itype][iframe] = -xpole[itype][iframe];
+  if (ypole[itype][iframe] < 0) ypole[itype][iframe] = -ypole[itype][iframe];
+  if (zpole[itype][iframe] < 0) zpole[itype][iframe] = -zpole[itype][iframe];
+
+  nmultiframe[itype]++;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_charge_penetration(int nwords, char **words)
+{
+  if (nwords < 4)
+    error->all(FLERR,"AMOEBA charge penetration line is invalid");
+  if (strstr(words[0],"chgpen") != words[0]) 
+    error->all(FLERR,"AMOEBA charge penetration line is invalid");
+
+  int iclass = utils::inumeric(FLERR,words[1],true,lmp);
+  if (iclass < 1 || iclass > n_amclass)
+    error->all(FLERR,"AMOEBA charge penetration class index is invalid");
+
+  pcore[iclass] = fabs(utils::numeric(FLERR,words[2],true,lmp));
+  palpha[iclass] = utils::numeric(FLERR,words[3],true,lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_dippolar(int nwords, char **words)
+{
+  int nparams;
+  if (amoeba) nparams = 4;
+  if (hippo) nparams = 3;
+
+  if (nwords < nparams)
+    error->all(FLERR,"AMOEBA dipole polarizability line is invalid");
+  if (strstr(words[0],"polarize") != words[0]) 
+    error->all(FLERR,"AMOEBA dipole polarizability line is invalid");
+
+  int itype = utils::inumeric(FLERR,words[1],true,lmp);
+  if (itype < 1 || itype > n_amtype)
+    error->all(FLERR,"AMOEBA dipole polarizabilty type index is invalid");
+
+  polarity[itype] = utils::numeric(FLERR,words[2],true,lmp);
+  pdamp[itype] = pow(polarity[itype],1.0/6.0);
+  if (amoeba) thole[itype] = utils::numeric(FLERR,words[3],true,lmp);
+
+  // eventually AMOEBA+ files will set dirdamp
+
+  dirdamp[itype] = 0.0;
+
+  int ngroup = nwords - nparams;
+  if (ngroup > MAX_TYPE_PER_GROUP)
+    error->all(FLERR,"AMOEBA MAX_TYPE_PER_GROUP is too small");
+
+  npolgroup[itype] = ngroup;
+  for (int igroup = 0; igroup < ngroup; igroup++)
+    polgroup[itype][igroup] = 
+      utils::inumeric(FLERR,words[nparams+igroup],true,lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_charge_transfer(int nwords, char **words)
+{
+  if (nwords < 4)
+    error->all(FLERR,"AMOEBA charge transfer line is invalid");
+  if (strstr(words[0],"chgtrn") != words[0]) 
+    error->all(FLERR,"AMOEBA charge transfer line is invalid");
+
+  int iclass = utils::inumeric(FLERR,words[1],true,lmp);
+  if (iclass < 1 || iclass > n_amclass)
+    error->all(FLERR,"AMOEBA charge transfer class index is invalid");
+
+  chgct[iclass] = utils::numeric(FLERR,words[2],true,lmp);
+  dmpct[iclass] = utils::numeric(FLERR,words[3],true,lmp);
+}
+
+/* ----------------------------------------------------------------------
+   initialize per type and per class data to NULL
+------------------------------------------------------------------------- */
+
+void PairAmoeba::initialize_type_class()
+{
+  n_amtype = n_amclass = 0;
+  max_amtype = max_amclass = 0;
+  nvdwl_pair = max_vdwl_pair = 0;
+    
+  // per type data
+
+  amtype_defined = NULL;
+  amtype2class = NULL;
+  atomic_num = NULL;
+  valence = NULL;
+  am_mass = NULL;
+  am_q = NULL;
+  am_mu = NULL;
+  npolgroup = NULL;
+  polgroup = NULL;
+  polarity = NULL;
+  pdamp = NULL;
+  thole = NULL;
+  dirdamp = NULL;
+  sizpr = NULL;
+  dmppr = NULL;
+  elepr = NULL;
+
+  nmultiframe = NULL;
+  mpaxis = NULL;
+  xpole = NULL;
+  ypole = NULL;
+  zpole = NULL;
+  fpole = NULL;
+
+  // per class data
+
+  amclass_defined = NULL;
+  vdwl_eps = NULL;
+  vdwl_sigma = NULL;
+  kred = NULL;
+  csix = NULL;
+  adisp = NULL;
+  chgct = NULL;
+  dmpct = NULL;
+  pcore = NULL;
+  palpha = NULL;
+
+  // other
+
+  vdwl_class_pair = NULL;
+  vdwl_sigma_pair = NULL;
+  vdwl_eps_pair = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   allocate per type and per class data
+   vecs/arrays store info for itype = 1 to N_amtype inclusive
+   vecs/arrays store info for iclass = 1 to N_amclass inclusive
+   itype,iclass = line just read from AMOEBA force field file
+------------------------------------------------------------------------- */
+
+void PairAmoeba::allocate_type_class(int itype, int iclass)
+{
+  if (itype >= max_amtype) {
+    while (itype >= max_amtype) max_amtype += DELTA_TYPE_CLASS;
+
+    memory->grow(amtype_defined,max_amtype,"amoeba:amtype_defined");
+    memory->grow(amtype2class,max_amtype,"amoeba:amtype2class");
+
+    memory->grow(atomic_num,max_amtype,"amoeba:atomic_num");
+    memory->grow(valence,max_amtype,"amoeba:valence");
+    memory->grow(am_mass,max_amtype,"amoeba:am_mass");
+    memory->grow(am_q,max_amtype,"amoeba:am_q");
+    memory->grow(am_mu,max_amtype,3,"amoeba:am_mu");
+    memory->grow(npolgroup,max_amtype,"amoeba:npolgroup");
+    memory->grow(polgroup,max_amtype,MAX_TYPE_PER_GROUP,"amoeba:polgroup");
+    memory->grow(polarity,max_amtype,"amoeba:polarity");
+    memory->grow(pdamp,max_amtype,"amoeba:pdamp");
+    memory->grow(thole,max_amtype,"amoeba:thole");
+    memory->grow(dirdamp,max_amtype,"amoeba:dirdamp");
+    memory->grow(sizpr,max_amtype,"amoeba:sizpr");
+    memory->grow(dmppr,max_amtype,"amoeba:dmppr");
+    memory->grow(elepr,max_amtype,"amoeba:elepr");
+
+    memory->grow(nmultiframe,max_amtype,"amoeba:nummulti");
+    memory->grow(mpaxis,max_amtype,MAX_FRAME_PER_TYPE,"amoeba:mpaxis");
+    memory->grow(xpole,max_amtype,MAX_FRAME_PER_TYPE,"amoeba:xpole");
+    memory->grow(ypole,max_amtype,MAX_FRAME_PER_TYPE,"amoeba:ypole");
+    memory->grow(zpole,max_amtype,MAX_FRAME_PER_TYPE,"amoeba:zpole");
+    memory->grow(fpole,max_amtype,MAX_FRAME_PER_TYPE,13,"amoeba:fpole");
+  }
+
+  if (iclass >= max_amclass) {
+    while (iclass >= max_amclass) max_amclass += DELTA_TYPE_CLASS;
+
+    memory->grow(amclass_defined,max_amtype,"amoeba:amclass_defined");
+
+    memory->grow(vdwl_eps,max_amclass,"amoeba:vdwl_eps");
+    memory->grow(vdwl_sigma,max_amclass,"amoeba:vdwl_sigma");
+    memory->grow(kred,max_amclass,"amoeba:kred");
+    memory->grow(csix,max_amclass,"amoeba:csix");
+    memory->grow(adisp,max_amclass,"amoeba:adisp");
+    memory->grow(chgct,max_amclass,"amoeba:chgct");
+    memory->grow(dmpct,max_amclass,"amoeba:dmpct");
+    memory->grow(pcore,max_amtype,"amoeba:pcore");
+    memory->grow(palpha,max_amtype,"amoeba:palpha");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   deallocate per type and per class data
+------------------------------------------------------------------------- */
+
+void PairAmoeba::deallocate_type_class()
+{
+  // per type data
+
+  memory->destroy(amtype_defined);
+  memory->destroy(amtype2class);
+  memory->destroy(atomic_num);
+  memory->destroy(valence);
+  memory->destroy(am_mass);
+  memory->destroy(am_q);
+  memory->destroy(am_mu);
+  memory->destroy(npolgroup);
+  memory->destroy(polgroup);
+  memory->destroy(polarity);
+  memory->destroy(pdamp);
+  memory->destroy(thole);
+  memory->destroy(dirdamp);
+  memory->destroy(sizpr);
+  memory->destroy(dmppr);
+  memory->destroy(elepr);
+
+  memory->destroy(nmultiframe);
+  memory->destroy(mpaxis);
+  memory->destroy(xpole);
+  memory->destroy(ypole);
+  memory->destroy(zpole);
+  memory->destroy(fpole);
+
+  // per class data
+
+  memory->destroy(amclass_defined);
+  memory->destroy(vdwl_eps);
+  memory->destroy(vdwl_sigma);
+  memory->destroy(kred);
+  memory->destroy(csix);
+  memory->destroy(adisp);
+  memory->destroy(chgct);
+  memory->destroy(dmpct);
+  memory->destroy(pcore);
+  memory->destroy(palpha);
+
+  // other
+
+  memory->destroy(vdwl_class_pair);
+  memory->destroy(vdwl_sigma_pair);
+  memory->destroy(vdwl_eps_pair);
+}
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
new file mode 100644
index 0000000000..3cf69f2536
--- /dev/null
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -0,0 +1,212 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <cmath>
+#include "atom.h"
+#include "neigh_list.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+/* ----------------------------------------------------------------------
+   hal = buffered 14-7 Vdwl interactions
+   adapted from Tinker ehal1c() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::hal()
+{
+  int i,j,ii,jj,itype,jtype,iclass,jclass,iv,jv;
+  int special_which;
+  double e,de,eps,rdn;
+  double fgrp,rv,rv7;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double redi,rediv;
+  double redj,redjv;
+  double dedx,dedy,dedz;
+  double rho,rho6,rho7;
+  double tau,tau7,scal;
+  double s1,s2,t1,t2;
+  double dt1drho,dt2drho;
+  double dtau,gtau;
+  double taper,dtaper;
+  double rik,rik2,rik3;
+  double rik4,rik5;
+  double rik6,rik7;
+  double vxx,vyy,vzz;
+  double vyx,vzx,vzy;
+  double factor_hal;
+  double vir[6];
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // set cutoffs and taper coeffs
+
+  choose(VDWL);
+
+  // owned atoms
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // find van der Waals energy and derivatives via neighbor list
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    redi = kred[iclass];
+    rediv = 1.0 - redi;
+    xi = xred[i][0];
+    yi = xred[i][1];
+    zi = xred[i][2];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      special_which = sbmask15(j);
+      factor_hal = special_hal[special_which];
+      if (factor_hal == 0.0) continue;
+      j &= NEIGHMASK15;
+      
+      xr = xi - xred[j][0];
+      yr = yi - xred[j][1];
+      zr = zi - xred[j][2];
+      rik2 = xr*xr + yr*yr + zr*zr;
+
+      if (rik2 > off2) continue;
+
+      // compute the energy contribution for this interaction
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+
+      // check for an interaction distance less than the cutoff
+      // special_which = 3 is a 1-4 neighbor with its own sigma,epsilon
+
+      rik = sqrt(rik2);
+      rv = radmin[iclass][jclass];
+      eps = epsilon[iclass][jclass];
+      if (special_which == 3) {
+        rv = radmin4[iclass][jclass];
+        eps = epsilon4[iclass][jclass];
+      }
+      eps *= factor_hal;
+
+      rv7 = pow(rv,7.0);
+      rik6 = pow(rik2,3.0);
+      rik7 = rik6 * rik;
+      rho = rik7 + ghal*rv7;
+      tau = (dhal+1.0) / (rik + dhal*rv);
+      tau7 = pow(tau,7.0);
+      dtau = tau / (dhal+1.0);
+      gtau = eps*tau7*rik6*(ghal+1.0)*pow(rv7/rho,2.0);
+      e = eps*tau7*rv7*((ghal+1.0)*rv7/rho-2.0);
+      de = -7.0 * (dtau*e+gtau);
+
+      // use energy switching if near the cutoff distance
+
+      if (rik2 > cut2) {
+        rik3 = rik2 * rik;
+        rik4 = rik2 * rik2;
+        rik5 = rik2 * rik3;
+        taper = c5*rik5 + c4*rik4 + c3*rik3 + c2*rik2 + c1*rik + c0;
+        dtaper = 5.0*c5*rik4 + 4.0*c4*rik3 + 3.0*c3*rik2 + 2.0*c2*rik + c1;
+        de = e*dtaper + de*taper;
+        e *= taper;
+      }
+
+      ehal += e;
+      
+      // find the chain rule terms for derivative components
+
+      de = de / rik;
+      dedx = de * xr;
+      dedy = de * yr;
+      dedz = de * zr;
+
+      // increment the total van der Waals energy and derivatives
+      // if jv < 0, trigger an error, needed H-bond partner is missing
+      
+      iv = ired2local[i];
+      jv = ired2local[j];
+      if (jv < 0)
+	error->one(FLERR,"AMOEBA hal cannot find H bond partner - "
+		   "ghost comm is too short");
+      
+      if (i == iv) {
+        fhal[i][0] += dedx;
+        fhal[i][1] += dedy;
+        fhal[i][2] += dedz;
+      } else {
+        fhal[i][0] += dedx*redi;
+        fhal[i][1] += dedy*redi;
+        fhal[i][2] += dedz*redi;
+        fhal[iv][0] += dedx*rediv;
+        fhal[iv][1] += dedy*rediv;
+        fhal[iv][2] += dedz*rediv;
+      }
+
+      if (j == jv) {
+        fhal[j][0] -= dedx;
+        fhal[j][1] -= dedy;
+        fhal[j][2] -= dedz;
+      } else {
+        redj = kred[jclass];
+        redjv = 1.0 - redj;
+        fhal[j][0] -= dedx*redj;
+        fhal[j][1] -= dedy*redj;
+        fhal[j][2] -= dedz*redj;
+        fhal[jv][0] -= dedx*redjv;
+        fhal[jv][1] -= dedy*redjv;
+        fhal[jv][2] -= dedz*redjv;
+      }
+
+      // increment the internal virial tensor components
+
+      vxx = xr * dedx;
+      vyx = yr * dedx;
+      vzx = zr * dedx;
+      vyy = yr * dedy;
+      vzy = zr * dedy;
+      vzz = zr * dedz;
+
+      virhal[0] += vxx;
+      virhal[1] += vyy;
+      virhal[2] += vzz;
+      virhal[3] += vyx;
+      virhal[4] += vzx;
+      virhal[5] += vzy;
+
+      // energy = e
+      // virial = 6-vec vir
+      // NOTE: add tally function
+      
+      if (evflag) {
+      }
+    }
+  }
+}
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
new file mode 100644
index 0000000000..c8f361053c
--- /dev/null
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -0,0 +1,1994 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "domain.h"
+#include "comm.h"
+#include "fix_store.h"
+#include "neigh_list.h"
+#include "fft3d_wrap.h"
+#include "my_page.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+enum{INDUCE,RSD,SETUP_AMOEBA,SETUP_HIPPO,KMPOLE,AMGROUP};   // forward comm
+enum{FIELD,ZRSD,TORQUE,UFLD};                               // reverse comm
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+enum{MUTUAL,OPT,TCG,DIRECT};
+enum{GEAR,ASPC,LSQR};
+enum{BUILD,APPLY};
+enum{GORDON1,GORDON2};
+
+#define DEBYE 4.80321    // conversion factor from q-Angs (real units) to Debye
+
+/* ----------------------------------------------------------------------
+   induce = induced dipole moments via pre-conditioned CG solver
+   adapted from Tinker induce0a() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::induce()
+{
+  bool done;
+  int i,j,m,ii,itype;
+  int iter,maxiter;
+  double polmin;
+  double eps,epsold;
+  double epsd,epsp;
+  double udsum,upsum;
+  double a,ap,b,bp;
+  double sum,sump,term;
+  double reduce[4],allreduce[4];
+
+  double *poli;
+  double **conj,**conjp;
+  double **vec,**vecp;
+  double **udir,**usum,**usump;
+
+  int debug = 1;
+
+  // set cutoffs, taper coeffs, and PME params
+  // create qfac here, free at end of polar()
+  
+  if (use_ewald) {
+    choose(POLAR_LONG);
+    int nmine = p_kspace->nfft_owned;
+    memory->create(qfac,nmine,"ameoba/induce:qfac");
+  } else choose(POLAR);
+
+  // owned atoms
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  // zero out the induced dipoles at each site
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      uind[i][j] = 0.0;
+      uinp[i][j] = 0.0;
+    }
+  }
+
+  // allocation of arrays
+  // NOTE: not all are used by all methods
+  // NOTE: could be re-allocated dynamically
+
+  memory->create(poli,nlocal,"ameoba/induce:poli");
+  memory->create(conj,nlocal,3,"ameoba/induce:conj");
+  memory->create(conjp,nlocal,3,"ameoba/induce:conjp");
+  memory->create(vec,nlocal,3,"ameoba/induce:vec");
+  memory->create(vecp,nlocal,3,"ameoba/induce:vecp");
+  memory->create(udir,nlocal,3,"ameoba/induce:udir");
+  memory->create(usum,nlocal,3,"ameoba/induce:usum");
+  memory->create(usump,nlocal,3,"ameoba/induce:usump");
+
+  // get the electrostatic field due to permanent multipoles
+  
+  dfield0c(field,fieldp);
+
+  // reverse comm to sum field,fieldp from ghost atoms to owned atoms
+
+  crstyle = FIELD;
+  comm->reverse_comm_pair(this);
+
+  // DEBUG statements
+
+  /*
+  for (i = 0; i < nlocal; i++)
+    if (atom->tag[i] == 1)
+      printf("AAA FIELD atom %d: field %g %g %g: fieldp %g %g %g\n",
+	     atom->tag[i],
+	     field[i][0],field[i][1],field[i][2],
+	     fieldp[i][0],fieldp[i][1],fieldp[i][2]);
+  */
+  
+  // set induced dipoles to polarizability times direct field
+
+  for (i = 0; i < nlocal; i++) {
+    itype = amtype[i];
+    for (j = 0; j < 3; j++) {
+      udir[i][j] = polarity[itype] * field[i][j];
+      udirp[i][j] = polarity[itype] * fieldp[i][j];
+      if (pcgguess) {
+        uind[i][j] = udir[i][j];
+        uinp[i][j] = udirp[i][j];
+      }
+    }
+  }
+
+  // DEBUG statements
+
+  /*
+  for (i = 0; i < nlocal; i++)
+    if (atom->tag[i] == 1)
+      printf("AAA UDIR atom %d: udir %g %g %g: udirp %g %g %g\n",
+	     atom->tag[i],
+	     DEBYE*udir[i][0],DEBYE*udir[i][1],DEBYE*udir[i][2],
+	     DEBYE*udirp[i][0],DEBYE*udirp[i][1],DEBYE*udirp[i][2]);
+  */
+  
+  // get induced dipoles via the OPT extrapolation method
+  // NOTE: any way to rewrite these loops to avoid allocating
+  //       uopt,uoptp with a optorder+1 dimension, just optorder ??
+  //       since no need to store optorder+1 values after these loops
+
+  if (poltyp == OPT) { 
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 3; j++) {
+        uopt[i][0][j] = udir[i][j];
+        uoptp[i][0][j] = udirp[i][j];
+      }
+    }
+
+    for (m = 1; m <= optorder; m++) {
+      optlevel = m - 1;     // used in umutual1() for fopt,foptp
+
+      cfstyle = INDUCE;
+      comm->forward_comm_pair(this);
+
+      ufield0c(field,fieldp);
+
+      crstyle = FIELD;
+      comm->reverse_comm_pair(this);
+
+      for (i = 0; i < nlocal; i++) {
+	itype = amtype[i];
+        for (j = 0; j < 3; j++) {
+          uopt[i][m][j] = polarity[itype] * field[i][j];
+          uoptp[i][m][j] = polarity[itype] * fieldp[i][j];
+          uind[i][j] = uopt[i][m][j];
+          uinp[i][j] = uoptp[i][m][j];
+        }
+      }
+    }
+
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 3; j++) {
+        uind[i][j] = 0.0;
+        uinp[i][j] = 0.0;
+        usum[i][j] = 0.0;
+        usump[i][j] = 0.0;
+        for (m = 0; m <= optorder; m++) {
+          usum[i][j] += uopt[i][m][j];
+          usump[i][j] += uoptp[i][m][j];
+          uind[i][j] += copt[m]*usum[i][j];
+          uinp[i][j] += copt[m]*usump[i][j];
+        }
+      }
+    }
+  }
+
+  // set tolerances for computation of mutual induced dipoles
+
+  if (poltyp == MUTUAL) {
+    done = false;
+    maxiter = 100;
+    iter = 0;
+    polmin = 0.00000001;
+    eps = 100.0;
+
+    // estimate induced dipoles using a polynomial predictor
+
+    if (use_pred && nualt == maxualt) {
+      ulspred();
+
+      double ***udalt = fixudalt->tstore;
+      double ***upalt = fixupalt->tstore;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          udsum = 0.0;
+          upsum = 0.0;
+          for (m = 0; m < nualt; m++) {
+            udsum += bpred[m]*udalt[i][m][j];
+            upsum += bpredp[m]*upalt[i][m][j];
+          }
+          uind[i][j] = udsum;
+          uinp[i][j] = upsum;
+        }
+      }
+    }
+
+    // estimate induced dipoles via inertial extended Lagrangian
+    // not supported for now
+    // requires uaux,upaux to persist with each atom
+    // also requires a velocity vector(s) to persist
+    // also requires updating uaux,upaux in the Verlet integration
+
+    /*
+    if (use_ielscf) {
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          uind[i][j] = uaux[i][j];
+          uinp[i][j] = upaux[i][j];
+        }
+      }
+    }
+    */
+
+    // get the electrostatic field due to induced dipoles
+
+    cfstyle = INDUCE;
+    comm->forward_comm_pair(this);
+
+    ufield0c(field,fieldp);
+
+    crstyle = FIELD;
+    comm->reverse_comm_pair(this);
+
+    // DEBUG statements
+
+    /*
+    for (i = 0; i < nlocal; i++)
+      if (atom->tag[i] == 1)
+	printf("UFIELD atom %d: uind %g %g %g uinp %g %g %g "
+	       "field %g %g %g: fieldp %g %g %g\n",
+	       atom->tag[i],
+	       uind[i][0],uind[i][1],uind[i][2],
+	       uinp[i][0],uinp[i][1],uinp[i][2],
+	       field[i][0],field[i][1],field[i][2],
+	       fieldp[i][0],fieldp[i][1],fieldp[i][2]);
+    */
+    
+    // set initial conjugate gradient residual and conjugate vector
+
+    for (i = 0; i < nlocal; i++) {
+      itype = amtype[i];
+
+      poli[i] = MAX(polmin,polarity[itype]);
+      for (j = 0; j < 3; j++) {
+        if (pcgguess) {
+          rsd[i][j] = (udir[i][j]-uind[i][j])/poli[i] + field[i][j];
+          rsdp[i][j] = (udirp[i][j]-uinp[i][j])/poli[i] + fieldp[i][j];
+        } else {
+          rsd[i][j] = udir[i][j] / poli[i];
+          rsdp[i][j] = udirp[i][j] / poli[i];
+        }
+        zrsd[i][j] = rsd[i][j];
+        zrsdp[i][j] = rsdp[i][j];
+      }
+    }
+
+    if (pcgprec) {
+      cfstyle = RSD;
+      comm->forward_comm_pair(this);
+      uscale0b(BUILD,rsd,rsdp,zrsd,zrsdp);
+      uscale0b(APPLY,rsd,rsdp,zrsd,zrsdp); 
+      crstyle = ZRSD;
+      comm->reverse_comm_pair(this);
+   }
+
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 3; j++) {
+        conj[i][j] = zrsd[i][j];
+        conjp[i][j] = zrsdp[i][j];
+      }
+    }
+
+    // DEBUG statements
+
+    /*
+    for (i = 0; i < nlocal; i++)
+      if (atom->tag[i] == 1)
+	printf("CONJ atom %d: rsd %g %g %g rsdp %g %g %g "
+	       "conj %g %g %g: conjp %g %g %g\n",
+	       atom->tag[i],
+	       rsd[i][0],rsd[i][1],rsd[i][2],
+	       rsdp[i][0],rsdp[i][1],rsdp[i][2],
+	       conj[i][0],conj[i][1],conj[i][2],
+	       conjp[i][0],conjp[i][1],conjp[i][2]);
+    */
+    
+    // conjugate gradient iteration of the mutual induced dipoles
+
+    while (!done) {
+      iter++;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          vec[i][j] = uind[i][j];
+          vecp[i][j] = uinp[i][j];
+          uind[i][j] = conj[i][j];
+          uinp[i][j] = conjp[i][j];
+        }
+      }
+
+      cfstyle = INDUCE;
+      comm->forward_comm_pair(this);
+
+      ufield0c(field,fieldp);
+
+      //error->all(FLERR,"STOP");
+
+      crstyle = FIELD;
+      comm->reverse_comm_pair(this);
+
+      // DEBUG statements
+
+      /*
+      for (i = 0; i < nlocal; i++)
+	if (atom->tag[i] == 1)
+	  printf("POST-COMM FIELD atom %d: field %g %g %g: fieldp %g %g %g\n",
+		 atom->tag[i],
+		 uind[i][0],uind[i][1],uind[i][2],
+		 uinp[i][0],uinp[i][1],uinp[i][2],
+		 field[i][0],field[i][1],field[i][2],
+		 fieldp[i][0],fieldp[i][1],fieldp[i][2]);
+      */
+      
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          uind[i][j] = vec[i][j];
+          uinp[i][j] = vecp[i][j];
+          vec[i][j] = conj[i][j]/poli[i] - field[i][j];
+          vecp[i][j] = conjp[i][j]/poli[i] - fieldp[i][j];
+        }
+      }
+
+      a = 0.0;
+      ap = 0.0;
+      sum = 0.0;
+      sump = 0.0;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          a += conj[i][j]*vec[i][j];
+          ap += conjp[i][j]*vecp[i][j];
+          sum += rsd[i][j]*zrsd[i][j];
+          sump += rsdp[i][j]*zrsdp[i][j];
+        }
+      }
+
+      reduce[0] = a;
+      reduce[1] = ap;
+      reduce[2] = sum;
+      reduce[3] = sump;
+      MPI_Allreduce(reduce,allreduce,4,MPI_DOUBLE,MPI_SUM,world);
+      a = allreduce[0];
+      ap = allreduce[1];
+      sum = allreduce[2];
+      sump = allreduce[3];
+
+      if (a != 0.0) a = sum / a;
+      if (ap != 0.0) ap = sump / ap;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          uind[i][j] = uind[i][j] + a*conj[i][j];
+          uinp[i][j] = uinp[i][j] + ap*conjp[i][j];
+          rsd[i][j] = rsd[i][j] - a*vec[i][j];
+          rsdp[i][j] = rsdp[i][j] - ap*vecp[i][j];
+          zrsd[i][j] = rsd[i][j];
+          zrsdp[i][j] = rsdp[i][j];
+        }
+      }
+
+      // DEBUG statements
+
+      /*
+      for (i = 0; i < nlocal; i++)
+	if (atom->tag[i] == 1)
+	  printf("POST-MPI UIND atom %d: uind %g %g %g: uinp %g %g %g\n",
+		 atom->tag[i],
+		 uind[i][0],uind[i][1],uind[i][2],
+		 uinp[i][0],uinp[i][1],uinp[i][2]);
+      */
+      
+      if (pcgprec) {
+        cfstyle = RSD;
+        comm->forward_comm_pair(this);
+        uscale0b(APPLY,rsd,rsdp,zrsd,zrsdp); 
+        crstyle = ZRSD;
+        comm->reverse_comm_pair(this);
+      }
+
+      // DEBUG statements
+
+      /*
+      for (i = 0; i < nlocal; i++)
+	if (atom->tag[i] == 1)
+	  printf("POST-PRECOND atom %d: rsd %g %g %g: rsdp %g %g %g "
+		 "zrsd %g %g %g: zrsdp %g %g %g\n",
+		 atom->tag[i],
+		 rsd[i][0],rsd[i][1],rsd[i][2],
+		 rsdp[i][0],rsdp[i][1],rsdp[i][2],
+		 zrsd[i][0],zrsd[i][1],zrsd[i][2],
+		 zrsdp[i][0],zrsdp[i][1],zrsdp[i][2]);
+      */
+      
+      b = 0.0;
+      bp = 0.0;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          b += rsd[i][j]*zrsd[i][j];
+          bp += rsdp[i][j]*zrsdp[i][j];
+        }
+      }
+
+      // NOTE: comp of b,bp and allreduce only needed if pcgprec ?
+
+      reduce[0] = b;
+      reduce[1] = bp;
+      MPI_Allreduce(reduce,allreduce,4,MPI_DOUBLE,MPI_SUM,world);
+      b = allreduce[0];
+      bp = allreduce[1];
+
+      if (sum != 0.0) b /= sum;
+      if (sump != 0.0) bp /= sump;
+
+      epsd = 0.0;
+      epsp = 0.0;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          conj[i][j] = zrsd[i][j] + b*conj[i][j];
+          conjp[i][j] = zrsdp[i][j] + bp*conjp[i][j];
+          epsd += rsd[i][j]*rsd[i][j];
+          epsp += rsdp[i][j]*rsdp[i][j];
+        }
+      }
+
+      reduce[0] = epsd;
+      reduce[1] = epsp;
+      MPI_Allreduce(reduce,allreduce,4,MPI_DOUBLE,MPI_SUM,world);
+      epsd = allreduce[0];
+      epsp = allreduce[1];
+
+      // check the convergence of the mutual induced dipoles
+
+      epsold = eps;
+      eps = MAX(epsd,epsp);
+      eps = DEBYE * sqrt(eps/atom->natoms);
+
+      /*
+      if (debug) {
+        if (comm->me == 0 && screen) {
+          fprintf(screen,"SCF induced dipole moments: "
+                  "iter %d, RMS residual (Debye) %g\n",iter,eps);
+        }
+      }
+      */
+
+      if (eps < poleps) done = true;
+      if (eps > epsold) done = true;
+      if (iter >= politer) done = true;
+
+      //  apply a "peek" iteration to the mutual induced dipoles
+
+      // DEBUG statements
+
+      /*
+      printf("DONE %d\n",done);
+      for (i = 0; i < nlocal; i++)
+        printf("PRE-DONE UIND atom %d: uind %g %g %g: uinp %g %g %g\n",
+               atom->tag[i],
+               uind[i][0],uind[i][1],uind[i][2],
+               uinp[i][0],uinp[i][1],uinp[i][2]);
+      */
+      
+      if (done) {
+        for (i = 0; i < nlocal; i++) {
+          term = pcgpeek * poli[i];
+          for (j = 0; j < 3; j++) {
+            uind[i][j] += term*rsd[i][j];
+            uinp[i][j] += term*rsdp[i][j];
+          }
+        }
+      }
+
+      // DEBUG statements
+
+      /*
+      for (i = 0; i < nlocal; i++)
+	if (atom->tag[i] == 1)
+	  printf("POST-DONE UIND atom %d: uind %g %g %g: uinp %g %g %g\n",
+		 atom->tag[i],
+		 DEBYE*uind[i][0],DEBYE*uind[i][1],DEBYE*uind[i][2],
+		 DEBYE*uinp[i][0],DEBYE*uinp[i][1],DEBYE*uinp[i][2]);
+      */
+    }
+
+    // terminate the calculation if dipoles failed to converge
+    // NOTE: could make this an error
+    
+    if (iter >= maxiter || eps > epsold)
+      if (me == 0)
+	error->warning(FLERR,"AMOEBA induced dipoles did not converge");
+  }
+
+  // DEBUG output to dump file
+
+  if (uind_flag) 
+    dump6(fp_uind,"id uindx uindy uindz uinpx uinpy uinpz",DEBYE,uind,uinp);
+
+  // deallocation of arrays
+
+  memory->destroy(poli);
+  memory->destroy(conj);
+  memory->destroy(conjp);
+  memory->destroy(vec);
+  memory->destroy(vecp);
+  memory->destroy(udir);
+  memory->destroy(usum);
+  memory->destroy(usump);
+
+  // update the lists of previous induced dipole values
+  // shift previous m values up to m+1, add new values at m = 0
+  // only when preconditioner is used
+
+  if (use_pred) {
+    double ***udalt = fixudalt->tstore;
+    double ***upalt = fixupalt->tstore;
+
+    nualt = MIN(nualt+1,maxualt);
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 3; j++) {
+        for (m = nualt-1; m > 0; m--) {
+          udalt[i][m][j] = udalt[i][m-1][j];
+          upalt[i][m][j] = upalt[i][m-1][j];
+        }
+        udalt[i][0][j] = uind[i][j];
+        upalt[i][0][j] = uinp[i][j];
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   ulspred = induced dipole prediction coeffs
+
+   ulspred uses standard extrapolation or a least squares fit
+   to set coefficients of an induced dipole predictor polynomial
+   literature references:
+
+   J. Kolafa, "Time-Reversible Always Stable Predictor-Corrector
+   Method for Molecular Dynamics of Polarizable Molecules", Journal
+   of Computational Chemistry, 25, 335-342 (2004)
+
+   W. Wang and R. D. Skeel, "Fast Evaluation of Polarizable Forces",
+   Journal of Chemical Physics, 123, 164107 (2005)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::ulspred()
+{
+  int i,j,k,m;
+  double coeff,udk,upk;
+  double amax,apmax;
+
+  // set the Gear predictor binomial coefficients
+
+  if (polpred == GEAR) {
+    for (i = 0; i < nualt; i++) {
+      coeff = gear[i];
+      bpred[i] = coeff;
+      bpredp[i] = coeff;
+      bpreds[i] = coeff;
+      bpredps[i] = coeff;
+    }
+
+  // set always stable predictor-corrector (ASPC) coefficients
+
+  } else if (polpred == ASPC) {
+    for (i = 0; i < nualt; i++) {
+      coeff = aspc[i];
+      bpred[i] = coeff;
+      bpredp[i] = coeff;
+      bpreds[i] = coeff;
+      bpredps[i] = coeff;
+    }
+
+  // derive normal equations corresponding to least squares fit
+  // NOTE: check all N vs N-1 indices in code from here down
+    
+  } else if (polpred == LSQR) {
+    double ***udalt = fixudalt->tstore;
+    double ***upalt = fixupalt->tstore;
+
+    for (k = 0; k < nualt; k++) {
+      b_ualt[k] = 0.0;
+      bp_ualt[k] = 0.0;
+      for (m = k; m < nualt; m++) {
+        c_ualt[k][m] = 0.0;
+        cp_ualt[k][m] = 0.0;
+      }
+    }
+
+    int nlocal = atom->nlocal;
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 3; j++) {
+        for (k = 0; k < nualt; k++) {
+          udk = udalt[i][k][j];
+          upk = upalt[i][k][j];
+          for (m = k; m < nualt; m++) {
+            c_ualt[k][m] += udk*udalt[i][m][j];
+            cp_ualt[k][m] += upk*upalt[i][m][j];
+          }
+        }
+      }
+    }
+
+    i = 0;
+    for (k = 1; k < nualt; k++) {
+      b_ualt[k-1] = c_ualt[0][k];
+      bp_ualt[k-1] = cp_ualt[0][k];
+      for (m = k; m < nualt; m++) {
+        a_ualt[i] = c_ualt[k][m];
+        ap_ualt[i] = cp_ualt[k][m];
+        i++;
+      }
+    }
+
+    // check for nonzero coefficients and solve normal equations
+
+    k = nualt - 1;
+    amax = 0.0;
+    apmax = 0.0;
+    for (i = 0; i < k*(k+1)/2; i++) {
+      amax = MAX(amax,a_ualt[i]);
+      apmax = MAX(apmax,ap_ualt[i]);
+    }
+    if (amax != 0.0) cholesky(nualt-1,a_ualt,b_ualt);
+    if (apmax != 0.0) cholesky(nualt-1,ap_ualt,bp_ualt);
+
+    // transfer the final solution to the coefficient vector
+
+    for (k = 0; k < nualt-1; k++) {
+      bpred[k] = b_ualt[k];
+      bpredp[k] = bp_ualt[k];
+      bpreds[k] = b_ualt[k];
+      bpredps[k] = bp_ualt[k];
+    }
+    bpred[nualt-1] = 0.0;
+    bpredp[nualt-1] = 0.0;
+    bpreds[nualt-1] = 0.0;
+    bpredps[nualt-1] = 0.0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   ufield0c = mutual induction via Ewald sum
+   ufield0c computes the mutual electrostatic field due to
+   induced dipole moments via Ewald summation
+------------------------------------------------------------------------- */
+
+void PairAmoeba::ufield0c(double **field, double **fieldp)
+{
+  int i,j,ii;
+  double term;
+  double ucell[3],ucellp[3];
+
+  int inum;
+  int *ilist;
+
+  // zero field,fieldp for owned and ghost atoms
+
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  for (i = 0; i < nall; i++) {
+    for (j = 0; j < 3; j++) {
+      field[i][j] = 0.0;
+      fieldp[i][j] = 0.0;
+    }
+  }
+
+  // get the reciprocal space part of the mutual field
+
+  if (kspace_flag) umutual1(field,fieldp);
+
+  // get the real space portion of the mutual field
+
+  if (rspace_flag) umutual2b(field,fieldp);
+  
+  // add the self-energy portion of the mutual field
+
+  term = (4.0/3.0) * aewald*aewald*aewald / MY_PIS;
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      field[i][j] += term*uind[i][j];
+      fieldp[i][j] += term*uinp[i][j];
+    }
+    
+    /*
+    // DEBUG
+
+    printf("UMUTUAL2B SELF i %d term %g aewald %g uind %g %g %g field %g %g %g\n",
+	   atom->tag[i],term,aewald,
+	   uind[i][0],uind[i][1],uind[i][2],field[i][0],field[i][1],field[i][2]);
+    */
+  }
+}
+
+/* ----------------------------------------------------------------------
+   uscale0b = dipole preconditioner via neigh list
+   uscale0b builds and applies a preconditioner for the conjugate
+   gradient induced dipole solver using a neighbor pair list
+------------------------------------------------------------------------- */
+
+void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp, 
+                          double **zrsd, double **zrsdp)
+{
+  int i,j,k,m,itype,jtype,iclass,jclass,igroup,jgroup;
+  int ii,jj;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double r,r2,rr3,rr5;
+  double pdi,pti;
+  double polmin;
+  double poli,polik;
+  double corei,corek;
+  double vali,valk;
+  double alphai,alphak;
+  double damp,expdamp;
+  double pgamma;
+  double scale3,scale5;
+  double m1,m2,m3;
+  double m4,m5,m6;
+  double factor_uscale,factor_wscale;
+  double dmpik[5];
+
+  // owned atoms
+
+  pval = atom->dvector[index_pval];
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  // neighbor list info
+
+  int inum,jnum;
+  int *ilist,*jlist;
+  double *pclist;
+
+  inum = list->inum;
+  ilist = list->ilist;
+
+  // ------------------------------------------------
+  // apply the preconditioning matrix to the current residual
+  // ------------------------------------------------
+
+  if (mode == APPLY) {
+
+    // use diagonal preconditioner elements as first approximation
+
+    polmin = 0.00000001;
+    for (i = 0; i < nlocal; i++) {
+      itype = amtype[i];
+      poli = udiag * MAX(polmin,polarity[itype]);
+      for (j = 0; j < 3; j++) {
+        zrsd[i][j] = poli * rsd[i][j];
+        zrsdp[i][j] = poli * rsdp[i][j];
+      }
+    }
+
+    // zero zrsd,zrsdp for ghost atoms only
+    
+    for (i = nlocal; i < nall; i++) {
+      for (j = 0; j < 3; j++) {
+        zrsd[i][j] = 0.0;
+        zrsdp[i][j] = 0.0;
+      }
+    }
+
+    // use the off-diagonal preconditioner elements in second phase
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      jlist = firstneigh_precond[i];
+      jnum = numneigh_precond[i];
+      pclist = firstneigh_pcpc[i];
+
+      for (jj = 0; jj < jnum; jj++) {
+        j = jlist[jj];
+	j &= NEIGHMASK15;
+
+        m1 = pclist[0];
+        m2 = pclist[1];
+        m3 = pclist[2];
+        m4 = pclist[3];
+        m5 = pclist[4];
+        m6 = pclist[5];
+
+        zrsd[i][0] += m1*rsd[j][0] + m2*rsd[j][1] + m3*rsd[j][2];
+        zrsd[i][1] += m2*rsd[j][0] + m4*rsd[j][1] + m5*rsd[j][2];
+        zrsd[i][2] += m3*rsd[j][0] + m5*rsd[j][1] + m6*rsd[j][2];
+        zrsd[j][0] += m1*rsd[i][0] + m2*rsd[i][1] + m3*rsd[i][2];
+        zrsd[j][1] += m2*rsd[i][0] + m4*rsd[i][1] + m5*rsd[i][2];
+        zrsd[j][2] += m3*rsd[i][0] + m5*rsd[i][1] + m6*rsd[i][2];
+        zrsdp[i][0] += m1*rsdp[j][0] + m2*rsdp[j][1] + m3*rsdp[j][2];
+        zrsdp[i][1] += m2*rsdp[j][0] + m4*rsdp[j][1] + m5*rsdp[j][2];
+        zrsdp[i][2] += m3*rsdp[j][0] + m5*rsdp[j][1] + m6*rsdp[j][2];
+        zrsdp[j][0] += m1*rsdp[i][0] + m2*rsdp[i][1] + m3*rsdp[i][2];
+        zrsdp[j][1] += m2*rsdp[i][0] + m4*rsdp[i][1] + m5*rsdp[i][2];
+        zrsdp[j][2] += m3*rsdp[i][0] + m5*rsdp[i][1] + m6*rsdp[i][2];
+
+        pclist += 6;
+      }
+    }
+
+    return;
+  }
+
+  // ------------------------------------------------
+  // build the off-diagonal elements of preconditioning matrix
+  // ------------------------------------------------
+
+  dpage_pcpc->reset();
+
+  // determine the off-diagonal elements of the preconditioner
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    igroup = amgroup[i];
+    
+    jlist = firstneigh_precond[i];
+    jnum = numneigh_precond[i];
+
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+
+    poli = polarity[itype];
+    if (amoeba) {
+      pdi = pdamp[itype];
+      pti = thole[itype];
+    } else if (hippo) {
+      corei = pcore[iclass];
+      alphai = palpha[iclass];
+      vali = pval[i];
+    }
+
+    // evaluate all sites in induce neigh list, no cutoff
+    // store results in plist for re-use in APPLY
+
+    pclist = dpage_pcpc->get(6*jnum);
+    firstneigh_pcpc[i] = pclist;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_wscale = special_polar_wscale[sbmask15(j)];
+      j &= NEIGHMASK15;
+
+      xr = x[j][0] - xi;
+      yr = x[j][1] - yi;
+      zr = x[j][2] - zi;
+      r2 = xr*xr + yr* yr + zr*zr;
+      r = sqrt(r2);
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+      jgroup = amgroup[j];
+
+      if (igroup == jgroup) factor_uscale = polar_uscale;
+      else factor_uscale = 1.0;
+
+      if (amoeba) {
+        scale3 = factor_uscale;
+        scale5 = factor_uscale;
+        damp = pdi * pdamp[jtype];
+        if (damp != 0.0) {
+          pgamma = MIN(pti,thole[jtype]);
+          damp = -pgamma * pow((r/damp),3.0);
+          if (damp > -50.0) {
+            expdamp = exp(damp);
+            scale3 *= 1.0 - expdamp;
+            scale5 *= 1.0 - expdamp*(1.0-damp);
+          }
+        }
+      } else if (hippo) {
+        corek = pcore[jclass];
+        alphak = palpha[jclass];
+        valk = pval[j];
+        dampmut(r,alphai,alphak,dmpik);
+        scale3 = factor_wscale * dmpik[2];
+        scale5 = factor_wscale * dmpik[4];
+      }
+      
+      polik = poli * polarity[jtype];
+      rr3 = scale3 * polik / (r*r2);
+      rr5 = 3.0 * scale5 * polik / (r*r2*r2);
+
+      pclist[0] = rr5*xr*xr - rr3;
+      pclist[1] = rr5*xr*yr;
+      pclist[2] = rr5*xr*zr;
+      pclist[3] = rr5*yr*yr - rr3;
+      pclist[4] = rr5*yr*zr;
+      pclist[5] = rr5*zr*zr - rr3;
+
+      // DEBUG
+      
+      /*
+      printf("PCLIST: ij %d %d: pc1-6 %g %g %g %g %g %g\n",
+	     atom->tag[i],atom->tag[j],
+	     pclist[0],pclist[1],pclist[2],pclist[3],pclist[4],pclist[5]);
+      printf("  AMOEBA: scale35 %g %g pdamp %g thole %g "
+	     "pgamma %g facUscale %g damp %g\n",
+	     scale3,scale5,pdamp[jtype],thole[jtype],pgamma,factor_uscale,damp);
+      */
+      
+      pclist += 6;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   dfield0c =  direct induction via Ewald sum
+   dfield0c computes the mutual electrostatic field due to
+   permanent multipole moments via Ewald summation
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dfield0c(double **field, double **fieldp)
+{
+  int i,j,ii;
+  double term;
+
+  int inum;
+  int *ilist;
+
+  // zero out field,fieldp for owned and ghost atoms
+
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  for (i = 0; i < nall; i++) {
+    for (j = 0; j < 3; j++) {
+      field[i][j] = 0.0;
+      fieldp[i][j] = 0.0;
+    }
+  }
+
+  // get the reciprocal space part of the permanent field
+
+  if (kspace_flag) udirect1(field);
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      fieldp[i][j] = field[i][j];
+    }
+  }
+
+  // get the real space portion of the permanent field
+
+  if (rspace_flag) udirect2b(field,fieldp);
+
+  // get the self-energy portion of the permanent field
+
+  term = (4.0/3.0) * aewald*aewald*aewald / MY_PIS;
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      field[i][j] += term*rpole[i][j+1];
+      fieldp[i][j] += term*rpole[i][j+1];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   umutual1 = Ewald recip mutual induced field
+   umutual1 computes the reciprocal space contribution of the
+   induced atomic dipole moments to the field
+------------------------------------------------------------------------- */
+
+void PairAmoeba::umutual1(double **field, double **fieldp)
+{
+  int i,j,k,m,n;
+  int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
+  double term;
+  double a[3][3];  // indices not flipped vs Fortran
+  double **fuind,**fuinp;
+  double **fdip_phi1,**fdip_phi2,**fdip_sum_phi;
+  double **dipfield1,**dipfield2;
+  
+  // return if the Ewald coefficient is zero
+
+  if (aewald < 1.0e-6) return;
+
+  // perform dynamic allocation of some local arrays
+  // NOTE: avoid reallocation every step?
+
+  int nlocal = atom->nlocal;
+  memory->create(fuind,nlocal,3,"ameoba/induce:fuind");
+  memory->create(fuinp,nlocal,3,"ameoba/induce:fuinp");
+  memory->create(fdip_phi1,nlocal,10,"ameoba/induce:fdip_phi1");
+  memory->create(fdip_phi2,nlocal,10,"ameoba/induce:fdip_phi2");
+  memory->create(fdip_sum_phi,nlocal,20,"ameoba/induce:fdip_dum_phi");
+  memory->create(dipfield1,nlocal,3,"ameoba/induce:dipfield1");
+  memory->create(dipfield2,nlocal,3,"ameoba/induce:dipfield2");
+
+  // convert Cartesian dipoles to fractional coordinates
+
+  for (j = 0; j < 3; j++) {
+    a[0][j] = nfft1 * recip[0][j];
+    a[1][j] = nfft2 * recip[1][j];
+    a[2][j] = nfft3 * recip[2][j];
+  }
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      fuind[i][j] = a[j][0]*uind[i][0] + a[j][1]*uind[i][1] + a[j][2]*uind[i][2];
+      fuinp[i][j] = a[j][0]*uinp[i][0] + a[j][1]*uinp[i][1] + a[j][2]*uinp[i][2];
+    }
+  }
+
+  /*
+  printf("fuind %g %g %g \n",fuind[0][0],fuind[0][1],fuind[0][2]);
+  printf("fuinp %g %g %g \n",fuinp[0][0],fuinp[0][1],fuinp[0][2]);
+  */
+
+  // gridpre = my portion of 4d grid in brick decomp w/ ghost values
+  
+  double ****gridpre = (double ****) ic_kspace->zero();
+
+  // map 2 values to grid
+
+  grid_uind(fuind,fuinp,gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my portion of complex 3d grid in FFT decomposition
+  
+  double *gridfft = ic_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation 
+  // ---------------------
+
+  nxlo = ic_kspace->nxlo_fft;
+  nxhi = ic_kspace->nxhi_fft;
+  nylo = ic_kspace->nylo_fft;
+  nyhi = ic_kspace->nyhi_fft;
+  nzlo = ic_kspace->nzlo_fft;
+  nzhi = ic_kspace->nzhi_fft;
+
+  // use qfac values stored in udirect1()
+
+  m = n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+        term = qfac[m++];
+        gridfft[n] *= term;
+        gridfft[n+1] *= term;
+	n += 2;
+      }
+    }
+  }
+
+  // post-convolution operations including backward FFT
+  // gridppost = my portion of 4d grid in brick decomp w/ ghost values
+
+  double ****gridpost = (double ****) ic_kspace->post_convolution();
+
+  // get potential
+  
+  fphi_uind(gridpost,fdip_phi1,fdip_phi2,fdip_sum_phi);
+
+  // printf ("fdip_phi1_uind %g %g %g %g %g %g %g %g %g %g\n",
+  // fdip_phi1[0][0],
+  // fdip_phi1[0][1],fdip_phi1[0][2],fdip_phi1[0][3],fdip_phi1[0][4],fdip_phi1[0][5],
+  // fdip_phi1[0][6],fdip_phi1[0][7],fdip_phi1[0][8],fdip_phi1[0][9],fdip_phi1[0][10]);
+
+  // printf ("fdip_phi2_uind %g %g %g %g %g %g %g %g %g %g\n",
+  // fdip_phi2[0][0],
+  // fdip_phi2[0][1],fdip_phi2[0][2],fdip_phi2[0][3],fdip_phi2[0][4],fdip_phi2[0][5],
+  // fdip_phi2[0][6],fdip_phi2[0][7],fdip_phi2[0][8],fdip_phi2[0][9],fdip_phi2[0][10]);
+
+  // store fractional reciprocal potentials for OPT method
+
+  if (poltyp == OPT) {
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 10; j++) {
+        fopt[i][optlevel][j] = fdip_phi1[i][j];
+        foptp[i][optlevel][j] = fdip_phi2[i][j];
+      }
+    }
+  }
+
+  // convert the dipole fields from fractional to Cartesian
+
+  for (i = 0; i < 3; i++) {
+    a[0][i] = nfft1 * recip[0][i];
+    a[1][i] = nfft2 * recip[1][i];
+    a[2][i] = nfft3 * recip[2][i];
+  }
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      dipfield1[i][j] = a[j][0]*fdip_phi1[i][1] + 
+        a[j][1]*fdip_phi1[i][2] + a[j][2]*fdip_phi1[i][3];
+      dipfield2[i][j] = a[j][0]*fdip_phi2[i][1] + 
+        a[j][1]*fdip_phi2[i][2] + a[j][2]*fdip_phi2[i][3];
+    }
+  }
+
+  // increment the field at each multipole site
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      field[i][j] -= dipfield1[i][j];
+      fieldp[i][j] -= dipfield2[i][j];
+    }
+  }
+
+  // perform deallocation of some local arrays
+
+  memory->destroy(fuind);
+  memory->destroy(fuinp);
+  memory->destroy(fdip_phi1);
+  memory->destroy(fdip_phi2);
+  memory->destroy(fdip_sum_phi);
+  memory->destroy(dipfield1);
+  memory->destroy(dipfield2);
+}
+
+/* ----------------------------------------------------------------------
+   umutual2b = Ewald real mutual field via list
+   umutual2b computes the real space contribution of the induced
+   atomic dipole moments to the field via a neighbor list
+------------------------------------------------------------------------- */
+
+void PairAmoeba::umutual2b(double **field, double **fieldp)
+{
+  int i,j,m,ii,jj,jnum;
+  double fid[3],fkd[3];
+  double fip[3],fkp[3];
+  double *uindi,*uindj,*uinpi,*uinpj;
+
+  // neigh list
+
+  int inum = list->inum;
+  int *ilist = list->ilist;
+  int *jlist;
+  double *tdipdip;
+
+  // loop over owned atoms and neighs
+  // compute field terms for each pairwise interaction
+  // using tdipdip values stored by udirect2b()
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    uindi = uind[i];
+    uinpi = uinp[i];
+    jlist = firstneigh_dipole[i];
+    tdipdip = firstneigh_dipdip[i];
+    jnum = numneigh_dipole[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      uindj = uind[j];
+      uinpj = uinp[j];
+
+      fid[0] = tdipdip[0]*uindj[0] + tdipdip[1]*uindj[1] + tdipdip[2]*uindj[2];
+      fid[1] = tdipdip[1]*uindj[0] + tdipdip[3]*uindj[1] + tdipdip[4]*uindj[2];
+      fid[2] = tdipdip[2]*uindj[0] + tdipdip[4]*uindj[1] + tdipdip[5]*uindj[2];
+      
+      fkd[0] = tdipdip[0]*uindi[0] + tdipdip[1]*uindi[1] + tdipdip[2]*uindi[2];
+      fkd[1] = tdipdip[1]*uindi[0] + tdipdip[3]*uindi[1] + tdipdip[4]*uindi[2];
+      fkd[2] = tdipdip[2]*uindi[0] + tdipdip[4]*uindi[1] + tdipdip[5]*uindi[2];
+      
+      fip[0] = tdipdip[0]*uinpj[0] + tdipdip[1]*uinpj[1] + tdipdip[2]*uinpj[2];
+      fip[1] = tdipdip[1]*uinpj[0] + tdipdip[3]*uinpj[1] + tdipdip[4]*uinpj[2];
+      fip[2] = tdipdip[2]*uinpj[0] + tdipdip[4]*uinpj[1] + tdipdip[5]*uinpj[2];
+      
+      fkp[0] = tdipdip[0]*uinpi[0] + tdipdip[1]*uinpi[1] + tdipdip[2]*uinpi[2];
+      fkp[1] = tdipdip[1]*uinpi[0] + tdipdip[3]*uinpi[1] + tdipdip[4]*uinpi[2];
+      fkp[2] = tdipdip[2]*uinpi[0] + tdipdip[4]*uinpi[1] + tdipdip[5]*uinpi[2];
+
+      // DEBUG
+
+      /*
+      if (atom->tag[i] == 1 || atom->tag[j] == 1) {
+	printf ("TDIPDIP ij %d %d: tdd %g %g %g %g %g %g\n",
+		atom->tag[i],atom->tag[j],
+		tdipdip[0],tdipdip[1],tdipdip[2],
+		tdipdip[3],tdipdip[4],tdipdip[5]);
+	printf ("FIDFKD ij %d %d: fid %g %g %g fkd %g %g %g\n",
+		atom->tag[i],atom->tag[j],
+		fid[0],fid[1],fid[2],
+		fkd[0],fkd[1],fkd[2]);
+      } 
+      */     
+      
+      tdipdip += 6;
+
+      // increment the field at each site due to this interaction
+      
+      for (m = 0; m < 3; m++) {
+        field[i][m] += fid[m];
+        field[j][m] += fkd[m];
+        fieldp[i][m] += fip[m];
+        fieldp[j][m] += fkp[m];
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   udirect1 = Ewald recip direct induced field
+   udirect1 computes the reciprocal space contribution of the
+   permanent atomic multipole moments to the field
+   since corresponding values in empole and epolar are different
+------------------------------------------------------------------------- */
+
+void PairAmoeba::udirect1(double **field)
+{
+  int i,j,k,m,n;
+  int nhalf1,nhalf2,nhalf3;
+  int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
+  double r1,r2,r3;
+  double h1,h2,h3;
+  double volterm,denom;
+  double hsq,expterm;
+  double term,pterm;
+  
+  // return if the Ewald coefficient is zero
+
+  if (aewald < 1.0e-6) return;
+
+  pterm = (MY_PI/aewald) * (MY_PI/aewald);
+  double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
+  volterm = MY_PI * volbox;
+
+  // perform dynamic allocation of 4 Cartesian and fractional arrays
+  // deallocate in polar
+  // NOTE: avoid reallocation every step?
+
+  int nlocal = atom->nlocal;
+  memory->create(cmp,nlocal,10,"ameoba/induce:cmp");
+  memory->create(fmp,nlocal,10,"ameoba/induce:fmp");
+  memory->create(cphi,nlocal,10,"ameoba/induce:cphi");
+  memory->create(fphi,nlocal,20,"ameoba/induce:fphi");
+  
+  // FFT moduli pre-computations
+  // set igrid for each atom and its B-spline coeffs
+
+  nfft1 = i_kspace->nx;
+  nfft2 = i_kspace->ny;
+  nfft3 = i_kspace->nz;
+  bsorder = i_kspace->order;
+
+  moduli();
+  bspline_fill();
+
+  // copy the multipole moments into local storage areas
+
+  for (i = 0; i < nlocal; i++) {
+    cmp[i][0] = rpole[i][0];
+    cmp[i][1] = rpole[i][1];
+    cmp[i][2] = rpole[i][2];
+    cmp[i][3] = rpole[i][3];
+    cmp[i][4] = rpole[i][4];
+    cmp[i][5] = rpole[i][8];
+    cmp[i][6] = rpole[i][12];
+    cmp[i][7] = 2.0 * rpole[i][5];
+    cmp[i][8] = 2.0 * rpole[i][6];
+    cmp[i][9] = 2.0 * rpole[i][9];
+  }
+  
+  // convert Cartesian multipoles to fractional coordinates
+
+  cmp_to_fmp(cmp,fmp);
+
+  // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+  // zeroed by setup()
+  
+  double ***gridpre = (double ***) i_kspace->zero();
+
+  // map multipole moments to grid
+
+  grid_mpole(fmp,gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my 1d portion of complex 3d grid in FFT decomp
+  
+  double *gridfft = i_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation 
+  // ---------------------
+
+  nhalf1 = (nfft1+1) / 2;
+  nhalf2 = (nfft2+1) / 2;
+  nhalf3 = (nfft3+1) / 2;
+
+  nxlo = i_kspace->nxlo_fft;
+  nxhi = i_kspace->nxhi_fft;
+  nylo = i_kspace->nylo_fft;
+  nyhi = i_kspace->nyhi_fft;
+  nzlo = i_kspace->nzlo_fft;
+  nzhi = i_kspace->nzhi_fft;
+  
+  m = n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+	r1 = (i >= nhalf1) ? i-nfft1 : i;
+	r2 = (j >= nhalf2) ? j-nfft2 : j;
+	r3 = (k >= nhalf3) ? k-nfft3 : k;
+	h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+	h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+	h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+	hsq = h1*h1 + h2*h2 + h3*h3;
+	term = -pterm * hsq;
+	expterm = 0.0;
+	if (term > -50.0 && hsq != 0.0) {
+	  denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+	  expterm = exp(term) / denom;
+	}
+	qfac[m++] = expterm;
+        gridfft[n] *= expterm;
+        gridfft[n+1] *= expterm;
+	n += 2;
+      }
+    }
+  }
+
+  // post-convolution operations including backward FFT
+  // gridppost = my portion of 3d grid in brick decomp w/ ghost values
+
+  double ***gridpost = (double ***) i_kspace->post_convolution();
+
+  // get potential
+  
+  fphi_mpole(gridpost,fphi);
+
+	// printf ("fphi %g %g %g %g %g %g %g %g %g %g %g %g\n",
+	// 	fphi[1][1],fphi[1][2],fphi[1][3],fphi[1][4],fphi[1][5],
+  //   fphi[1][6],fphi[1][7],fphi[1][8],fphi[1][9],fphi[1][10],
+  //   fphi[1][11],fphi[1][12]);
+
+  // convert the field from fractional to Cartesian
+
+  fphi_to_cphi(fphi,cphi);
+
+  // increment the field at each multipole site
+
+  for (i = 0; i < nlocal; i++) {
+    field[i][0] -= cphi[i][1];
+    field[i][1] -= cphi[i][2];
+    field[i][2] -= cphi[i][3];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   udirect2b = Ewald real direct field via list
+   udirect2b computes the real space contribution of the permanent
+   atomic multipole moments to the field via a neighbor list
+------------------------------------------------------------------------- */
+
+void PairAmoeba::udirect2b(double **field, double **fieldp)
+{
+  int i,j,k,m,n,ii,jj,kk,kkk,jextra,ndip,itype,jtype,iclass,jclass,igroup,jgroup;
+  double xr,yr,zr,r,r2;
+  double rr1,rr2,rr3;
+  double rr5,rr7;
+  double rr3i,rr5i,rr7i;
+  double rr3k,rr5k,rr7k;
+  double rr3ik,rr5ik;
+  double bfac,exp2a;
+  double ci,dix,diy,diz;
+  double qixx,qiyy,qizz;
+  double qixy,qixz,qiyz;
+  double ck,dkx,dky,dkz;
+  double qkxx,qkyy,qkzz;
+  double qkxy,qkxz,qkyz;
+  double dir,dkr;
+  double qix,qiy,qiz,qir;
+  double qkx,qky,qkz,qkr;
+  double corei,corek;
+  double vali,valk;
+  double alphai,alphak;
+  double ralpha,aefac;
+  double aesq2,aesq2n;
+  double pdi,pti,ddi;
+  double pgamma;
+  double damp,expdamp;
+  double scale3,scale5;
+  double scale7,scalek;
+  double bn[4],bcn[3];
+  double fid[3],fkd[3];
+  double fip[3],fkp[3];
+  double dmpi[7],dmpk[7];
+  double dmpik[5];
+  double factor_dscale,factor_pscale,factor_uscale,factor_wscale;
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // owned atoms
+
+  pval = atom->dvector[index_pval];
+
+  double **x = atom->x;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // NOTE: doesn't this have a problem if aewald is tiny ??
+  
+  aesq2 = 2.0 * aewald * aewald;
+  aesq2n = 0.0;
+  if (aewald > 0.0) aesq2n = 1.0 / (MY_PIS*aewald);
+
+  // rebuild dipole-dipole pair list and store pairwise dipole matrices
+  // done one atom at a time in real-space double loop over atoms & neighs
+
+  int *neighptr;
+  double *tdipdip;
+
+  // compute the real space portion of the Ewald summation
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    igroup = amgroup[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    n = ndip = 0;
+    neighptr = ipage_dipole->vget();
+    tdipdip = dpage_dipdip->vget();
+
+    ci = rpole[i][0];
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    if (amoeba) {
+      pdi = pdamp[itype];
+      pti = thole[itype];
+      ddi = dirdamp[itype];
+    } else if (hippo) {
+      corei = pcore[iclass];
+      alphai = palpha[iclass];
+      vali = pval[i];
+    }
+
+    // DEBUG
+
+    /*
+    if (atom->tag[i] == 4) {
+      printf("Atom 4 is in group %d\n",igroup);
+      printf("Atoms in same group:");
+      for (int ig = 0; ig < atom->nlocal; ig++)
+	if (amgroup[ig] == igroup) printf(" %d",atom->tag[ig]);
+      printf("\n");
+    }
+    */
+    
+    // evaluate all sites within the cutoff distance
+
+    for (jj = 0; jj < jnum; jj++) {
+      jextra = jlist[jj];
+      j = jextra & NEIGHMASK15;
+      
+      xr = x[j][0] - x[i][0];
+      yr = x[j][1] - x[i][1];
+      zr = x[j][2] - x[i][2];
+      r2 = xr*xr + yr* yr + zr*zr;
+      if (r2 > off2) continue;
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+      jgroup = amgroup[j];
+      
+      if (amoeba) {
+	factor_wscale = special_polar_wscale[sbmask15(jextra)];
+	if (igroup == jgroup) {
+	  factor_pscale = special_polar_piscale[sbmask15(jextra)];
+	  factor_dscale = polar_dscale;
+	  factor_uscale = polar_uscale;
+	} else {
+	  factor_pscale = special_polar_pscale[sbmask15(jextra)];
+	  factor_dscale = factor_uscale = 1.0;
+	}
+	
+      } else if (hippo) {
+	factor_wscale = special_polar_wscale[sbmask15(jextra)];
+	if (igroup == jgroup) {
+	  factor_dscale = factor_pscale = special_polar_piscale[sbmask15(jextra)];
+	  factor_uscale = polar_uscale;
+	} else {
+	  factor_dscale = factor_pscale = special_polar_pscale[sbmask15(jextra)];
+	  factor_uscale = 1.0;
+	}
+      }
+
+      // DEBUG
+
+      /*
+      if (atom->tag[i] == 4 || atom->tag[j] == 4) {
+	printf("PAIR ij %d %d ij group %d %d wpdu scale %g %g %g %g\n",
+	       atom->tag[i],atom->tag[j],igroup,jgroup,
+	       factor_wscale,factor_pscale,factor_dscale,factor_uscale);
+      }
+      */
+
+      r = sqrt(r2);
+      rr1 = 1.0 / r;
+      rr2 = rr1 * rr1;
+      rr3 = rr2 * rr1;
+      rr5 = 3.0 * rr2 * rr3;
+      rr7 = 5.0 * rr2 * rr5;
+      ck = rpole[j][0];
+      dkx = rpole[j][1];
+      dky = rpole[j][2];
+      dkz = rpole[j][3];
+      qkxx = rpole[j][4];
+      qkxy = rpole[j][5];
+      qkxz = rpole[j][6];
+      qkyy = rpole[j][8];
+      qkyz = rpole[j][9];
+      qkzz = rpole[j][12];
+        
+      // intermediates involving moments and separation distance
+
+      dir = dix*xr + diy*yr + diz*zr;
+      qix = qixx*xr + qixy*yr + qixz*zr;
+      qiy = qixy*xr + qiyy*yr + qiyz*zr;
+      qiz = qixz*xr + qiyz*yr + qizz*zr;
+      qir = qix*xr + qiy*yr + qiz*zr;
+      dkr = dkx*xr + dky*yr + dkz*zr;
+      qkx = qkxx*xr + qkxy*yr + qkxz*zr;
+      qky = qkxy*xr + qkyy*yr + qkyz*zr;
+      qkz = qkxz*xr + qkyz*yr + qkzz*zr;
+      qkr = qkx*xr + qky*yr + qkz*zr;
+        
+      // calculate the real space Ewald error function terms
+
+      ralpha = aewald * r;
+      bn[0] = erfc(ralpha) * rr1;
+      exp2a = exp(-ralpha*ralpha);
+      aefac = aesq2n;
+      for (m = 1; m <= 3; m++) {
+        bfac = m+m-1;
+        aefac = aesq2 * aefac;
+        bn[m] = (bfac*bn[m-1]+aefac*exp2a) * rr2;
+      }
+      
+      // find the field components for Thole polarization damping
+
+      if (amoeba) {
+        scale3 = 1.0;
+        scale5 = 1.0;
+        scale7 = 1.0;
+        damp = pdi * pdamp[jtype];
+        if (damp != 0.0) {
+          pgamma = MIN(ddi,dirdamp[jtype]);
+          if (pgamma != 0.0) {
+            damp = pgamma * pow(r/damp,1.5);
+            if (damp < 50.0) {
+              expdamp = exp(-damp) ;
+              scale3 = 1.0 - expdamp ;
+              scale5 = 1.0 - expdamp*(1.0+0.5*damp);
+              scale7 = 1.0 - expdamp*(1.0+0.65*damp + 0.15*damp*damp);
+            }
+          } else {
+            pgamma = MIN(pti,thole[jtype]);
+            damp = pgamma * pow(r/damp,3.0);
+            if (damp < 50.0) {
+              expdamp = exp(-damp);
+              scale3 = 1.0 - expdamp;
+              scale5 = 1.0 - expdamp*(1.0+damp);
+              scale7 = 1.0 - expdamp*(1.0+damp + 0.6*damp*damp);
+            }
+          }
+        }
+
+        scalek = factor_dscale;
+        bcn[0] = bn[1] - (1.0-scalek*scale3)*rr3;
+        bcn[1] = bn[2] - (1.0-scalek*scale5)*rr5;
+        bcn[2] = bn[3] - (1.0-scalek*scale7)*rr7;
+        fid[0] = -xr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) - 
+          bcn[0]*dkx + 2.0*bcn[1]*qkx;
+        fid[1] = -yr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) - 
+          bcn[0]*dky + 2.0*bcn[1]*qky;
+        fid[2] = -zr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) - 
+          bcn[0]*dkz + 2.0*bcn[1]*qkz;
+        fkd[0] = xr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) - 
+          bcn[0]*dix - 2.0*bcn[1]*qix;
+        fkd[1] = yr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) - 
+          bcn[0]*diy - 2.0*bcn[1]*qiy;
+        fkd[2] = zr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) - 
+          bcn[0]*diz - 2.0*bcn[1]*qiz;
+          
+        scalek = factor_pscale;
+        bcn[0] = bn[1] - (1.0-scalek*scale3)*rr3;
+        bcn[1] = bn[2] - (1.0-scalek*scale5)*rr5;
+        bcn[2] = bn[3] - (1.0-scalek*scale7)*rr7;
+        fip[0] = -xr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) - 
+          bcn[0]*dkx + 2.0*bcn[1]*qkx;
+        fip[1] = -yr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
+          bcn[0]*dky + 2.0*bcn[1]*qky;
+        fip[2] = -zr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
+          bcn[0]*dkz + 2.0*bcn[1]*qkz;
+        fkp[0] = xr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
+          bcn[0]*dix - 2.0*bcn[1]*qix;
+        fkp[1] = yr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
+          bcn[0]*diy - 2.0*bcn[1]*qiy;
+        fkp[2] = zr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
+          bcn[0]*diz - 2.0*bcn[1]*qiz;
+            
+        // find terms needed later to compute mutual polarization
+
+        if (poltyp != DIRECT) {
+          scale3 = 1.0;
+          scale5 = 1.0;
+          damp = pdi * pdamp[jtype];
+          if (damp != 0.0) {
+            pgamma = MIN(pti,thole[jtype]);
+            damp = pgamma * pow(r/damp,3.0);
+            if (damp < 50.0) {
+              expdamp = exp(-damp);
+              scale3 = 1.0 - expdamp;
+              scale5 = 1.0 - expdamp*(1.0+damp);
+            }
+          }
+          scalek = factor_uscale;
+          bcn[0] = bn[1] - (1.0-scalek*scale3)*rr3;
+          bcn[1] = bn[2] - (1.0-scalek*scale5)*rr5;
+          
+          neighptr[n++] = j;
+          tdipdip[ndip++] = -bcn[0] + bcn[1]*xr*xr;
+          tdipdip[ndip++] = bcn[1]*xr*yr;
+          tdipdip[ndip++] = bcn[1]*xr*zr;
+          tdipdip[ndip++] = -bcn[0] + bcn[1]*yr*yr;
+          tdipdip[ndip++] = bcn[1]*yr*zr;
+          tdipdip[ndip++] = -bcn[0] + bcn[1]*zr*zr;
+        }
+          
+      // find the field components for charge penetration damping
+
+      } else if (hippo) {
+        corek = pcore[jclass];
+        alphak = palpha[jclass];
+        valk = pval[j];
+        dampdir(r,alphai,alphak,dmpi,dmpk);
+          
+        scalek = factor_dscale;
+        rr3i = bn[1] - (1.0-scalek*dmpi[2])*rr3;
+        rr5i = bn[2] - (1.0-scalek*dmpi[4])*rr5;
+        rr7i = bn[3] - (1.0-scalek*dmpi[6])*rr7;
+        rr3k = bn[1] - (1.0-scalek*dmpk[2])*rr3;
+        rr5k = bn[2] - (1.0-scalek*dmpk[4])*rr5;
+        rr7k = bn[3] - (1.0-scalek*dmpk[6])*rr7;
+        rr3 = bn[1] - (1.0-scalek)*rr3;
+        fid[0] = -xr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dkx + 2.0*rr5k*qkx;
+        fid[1] = -yr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dky + 2.0*rr5k*qky;
+        fid[2] = -zr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dkz + 2.0*rr5k*qkz;
+        fkd[0] = xr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*dix - 2.0*rr5i*qix;
+        fkd[1] = yr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*diy - 2.0*rr5i*qiy;
+        fkd[2] = zr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*diz - 2.0*rr5i*qiz;
+
+        scalek = factor_pscale;
+        rr3 = rr2 * rr1;
+        rr3i = bn[1] - (1.0-scalek*dmpi[2])*rr3;
+        rr5i = bn[2] - (1.0-scalek*dmpi[4])*rr5;
+        rr7i = bn[3] - (1.0-scalek*dmpi[6])*rr7;
+        rr3k = bn[1] - (1.0-scalek*dmpk[2])*rr3;
+        rr5k = bn[2] - (1.0-scalek*dmpk[4])*rr5;
+        rr7k = bn[3] - (1.0-scalek*dmpk[6])*rr7;
+        rr3 = bn[1] - (1.0-scalek)*rr3;
+        fip[0] = -xr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dkx + 2.0*rr5k*qkx;
+        fip[1] = -yr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dky + 2.0*rr5k*qky;
+        fip[2] = -zr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dkz + 2.0*rr5k*qkz;
+        fkp[0] = xr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*dix - 2.0*rr5i*qix;
+        fkp[1] = yr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*diy - 2.0*rr5i*qiy;
+        fkp[2] = zr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*diz - 2.0*rr5i*qiz;
+            
+        // find terms needed later to compute mutual polarization
+
+        if (poltyp != DIRECT) {
+          dampmut(r,alphai,alphak,dmpik);
+          scalek = factor_wscale;
+          rr3 = rr2 * rr1;
+          rr3ik = bn[1] - (1.0-scalek*dmpik[2])*rr3;
+          rr5ik = bn[2] - (1.0-scalek*dmpik[4])*rr5;
+
+	  // DEBUG
+
+	  /*
+	  if (atom->tag[i] == 1 || atom->tag[j] == 1)
+	    printf ("DAMPMUT ij %d %d: bn12 %g %g dmpik-01234 %g %g %g %g %g\n",
+		    atom->tag[i],atom->tag[j],
+		    bn[1],bn[2],
+		    dmpik[0],dmpik[1],dmpik[2],dmpik[3],dmpik[4]);
+	  */
+	  
+          neighptr[n++] = j;
+          tdipdip[ndip++] = -rr3ik + rr5ik*xr*xr;
+          tdipdip[ndip++] = rr5ik*xr*yr;
+          tdipdip[ndip++] = rr5ik*xr*zr;
+          tdipdip[ndip++] = -rr3ik + rr5ik*yr*yr;
+          tdipdip[ndip++] = rr5ik*yr*zr;
+          tdipdip[ndip++] = -rr3ik + rr5ik*zr*zr;
+        }
+      }
+          
+      // increment the field at each site due to this interaction
+        
+      for (m = 0; m < 3; m++) {
+        field[i][m] += fid[m];
+        field[j][m] += fkd[m];
+        fieldp[i][m] += fip[m];
+        fieldp[j][m] += fkp[m];
+      }
+    }
+
+    firstneigh_dipole[i] = neighptr;
+    firstneigh_dipdip[i] = tdipdip;
+    numneigh_dipole[i] = n;
+    ipage_dipole->vgot(n);
+    dpage_dipdip->vgot(ndip);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   dampmut = mutual field damping coefficents
+   dampmut generates coefficients for the mutual field damping
+   function for powers of the interatomic distance
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dampmut(double r, double alphai, double alphak, double *dmpik)
+{
+  double termi,termk;
+  double termi2,termk2;
+  double alphai2,alphak2;
+  double eps,diff;
+  double expi,expk;
+  double dampi,dampk;
+  double dampi2,dampi3;
+  double dampi4,dampi5;
+  double dampk2,dampk3;
+
+  // compute tolerance and exponential damping factors
+
+  eps = 0.001;
+  diff = fabs(alphai-alphak);
+  dampi = alphai * r;
+  dampk = alphak * r;
+  expi = exp(-dampi);
+  expk = exp(-dampk);
+
+  // valence-valence charge penetration damping for Gordon f1 (HIPPO)
+
+  dampi2 = dampi * dampi;
+  dampi3 = dampi * dampi2;
+  if (diff < eps) {
+    dampi4 = dampi2 * dampi2;
+    dampi5 = dampi2 * dampi3;
+    dmpik[2] = 1.0 - (1.0 + dampi + 0.5*dampi2 + 
+                      7.0*dampi3/48.0 + dampi4/48.0)*expi;
+    dmpik[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+                      dampi4/24.0 + dampi5/144.0)*expi;
+  } else {
+    dampk2 = dampk * dampk;
+    dampk3 = dampk * dampk2;
+    alphai2 = alphai * alphai;
+    alphak2 = alphak * alphak;
+    termi = alphak2 / (alphak2-alphai2);
+    termk = alphai2 / (alphai2-alphak2);
+    termi2 = termi * termi;
+    termk2 = termk * termk;
+    dmpik[2] = 1.0 - termi2*(1.0+dampi+0.5*dampi2)*expi - 
+      termk2*(1.0+dampk+0.5*dampk2)*expk - 
+      2.0*termi2*termk*(1.0+dampi)*expi - 2.0*termk2*termi*(1.0+dampk)*expk;
+    dmpik[4] = 1.0 - termi2*(1.0+dampi+0.5*dampi2 + dampi3/6.0)*expi - 
+      termk2*(1.0+dampk+0.5*dampk2 + dampk3/6.00)*expk - 
+      2.0*termi2*termk *(1.0+dampi+dampi2/3.0)*expi - 
+      2.0*termk2*termi *(1.0+dampk+dampk2/3.0)*expk;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   dampdir = direct field damping coefficents
+   dampdir generates coefficients for the direct field damping
+   function for powers of the interatomic distance
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dampdir(double r, double alphai, double alphak, 
+                         double *dmpi, double *dmpk)
+{
+  double eps,diff;
+  double expi,expk;
+  double dampi,dampk;
+  double dampi2,dampk2;
+  double dampi3,dampk3;
+  double dampi4,dampk4;
+
+  // compute tolerance and exponential damping factors
+
+  eps = 0.001;
+  diff = fabs(alphai-alphak);
+  dampi = alphai * r;
+  dampk = alphak * r;
+  expi = exp(-dampi);
+  expk = exp(-dampk);
+
+  // core-valence charge penetration damping for Gordon f1 (HIPPO)
+
+  dampi2 = dampi * dampi;
+  dampi3 = dampi * dampi2;
+  dampi4 = dampi2 * dampi2;
+  dmpi[2] = 1.0 - (1.0 + dampi + 0.5*dampi2)*expi;
+  dmpi[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0)*expi;
+  dmpi[6] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + dampi4/30.0)*expi;
+  if (diff < eps) {
+    dmpk[2] = dmpi[2];
+    dmpk[4] = dmpi[4];
+    dmpk[6] = dmpi[6];
+  } else {
+    dampk2 = dampk * dampk;
+    dampk3 = dampk * dampk2;
+    dampk4 = dampk2 * dampk2;
+    dmpk[2] = 1.0 - (1.0 + dampk + 0.5*dampk2)*expk;
+    dmpk[4] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk;
+    dmpk[6] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   cholesky = modified Cholesky linear solver
+   cholesky uses a modified Cholesky method to solve the linear
+     system Ax = b, returning "x" in "b"; "A" is a real symmetric
+     positive definite matrix with its upper triangle (including the
+     diagonal) stored by rows
+   literature reference:
+     R. S. Martin, G. Peters and J. H. Wilkinson, "Symmetric
+     Decomposition of a Positive Definite Matrix", Numerische
+     Mathematik, 7, 362-383 (1965)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::cholesky(int nvar, double *a, double *b)
+{
+  int i,j,k;
+  int ii,ij,ik,ki,kk;
+  int im,jk,jm;
+  double r,s,t;
+
+  // all code in this method is exact translation from Fortran version
+  // decrement pointers so can access vectors like Fortran does from 1:N
+
+  a--;
+  b--;
+  
+  // Cholesky factorization to reduce A to (L)(D)(L transpose)
+  // L has a unit diagonal; store 1.0/D on the diagonal of A
+
+  ii = 1;
+  for (i = 1; i <= nvar; i++) {
+    im = i - 1;
+    if (i != 1) {
+      ij = i;
+      for (j = 1; j <= im; j++) {
+	r = a[ij];
+	if (j != 1) {
+	  ik = i;
+	  jk = j;
+	  jm = j - 1;
+	  for (k = 1; k <= jm; k++) {
+	    r = r - a[ik]*a[jk];
+	    ik = nvar - k + ik;
+	    jk = nvar - k + jk;
+	  }
+	}
+	a[ij] = r;
+	ij = nvar - j + ij;
+      }
+    }
+
+    r = a[ii];
+    if (i != 1) {
+      kk = 1;
+      ik = i;
+      for (k = 1; k <= im; k++) {
+	s = a[ik];
+	t = s * a[kk];
+	a[ik] = t;
+	r = r - s*t;
+	ik = nvar - k + ik;
+	kk = nvar - k + 1 + kk;
+      }
+    }
+
+    a[ii] = 1.0 / r;
+    ii = nvar - i + 1 + ii;
+  }
+
+  // solve linear equations; first solve Ly = b for y
+
+  for (i = 1; i <= nvar; i++) {
+    if (i != 1) {
+      ik = i;
+      im = i - 1;
+      r = b[i];
+      for (k = 1; k <= im; k++) {
+	r = r - b[k]*a[ik];
+	ik = nvar - k + ik;
+      }
+      b[i] = r;
+    }
+  }
+
+  // finally, solve (D)(L transpose)(x) = y for x
+
+  ii = nvar*(nvar+1)/2;
+  for (j = 1; j <= nvar; j++) {
+    i = nvar + 1 - j;
+    r = b[i] * a[ii];
+    if (j != 1) {
+      im = i + 1;
+      ki = ii + 1;
+      for (k = im; k <= nvar; k++) {
+	r = r - a[ki]*b[k];
+	ki = ki + 1;
+      }
+    }
+    b[i] = r;
+    ii = ii - j - 1;
+  }
+}
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
new file mode 100644
index 0000000000..b73ff8e018
--- /dev/null
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -0,0 +1,1241 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <cmath>
+#include "atom.h"
+#include "domain.h"
+#include "math_const.h"
+#include "memory.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define ANINT(x) ((x)>0 ? floor((x)+0.5) : ceil((x)-0.5))
+
+/* ----------------------------------------------------------------------
+   lattice = setup periodic boundary conditions
+   lattice stores the periodic box dimensions and sets angle
+   values to be used in computing fractional coordinates
+------------------------------------------------------------------------- */
+
+void PairAmoeba::lattice()
+{
+  recip[0][0] = recip[0][1] = recip[0][2] = 0.0;
+  recip[1][0] = recip[1][1] = recip[1][2] = 0.0;
+  recip[2][0] = recip[2][1] = recip[2][2] = 0.0;
+
+  double *h_inv = domain->h_inv;
+
+  recip[0][0] = h_inv[0];
+  recip[1][1] = h_inv[1];
+  recip[2][2] = h_inv[2];
+
+  if (domain->triclinic) {
+    recip[1][0] = h_inv[5];
+    recip[2][0] = h_inv[4];
+    recip[2][1] = h_inv[3];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   moduli = store the inverse DFT moduli
+   moduli sets the moduli of the inverse discrete Fourier transform of the B-splines
+------------------------------------------------------------------------- */
+
+void PairAmoeba::moduli()
+{
+  int i;
+
+  // perform dynamic allocation of local arrays
+
+  int maxfft = MAX(nfft1,nfft2);
+  maxfft = MAX(maxfft,nfft3);
+  
+  double *array = new double[bsorder];
+  double *bsarray = new double[maxfft];
+
+  // compute and load the moduli values
+
+  double x = 0.0;
+  bspline(x,bsorder,array);
+  //printf("AAA array %f %f %f %f \n",array[0],array[1],array[2],array[3]);
+
+  for (i = 0; i < maxfft; i++) bsarray[i] = 0.0;
+  for (i = 0; i < bsorder; i++) bsarray[i+1] = array[i];
+
+  dftmod(bsmod1,bsarray,nfft1,bsorder);
+  dftmod(bsmod2,bsarray,nfft2,bsorder);
+  dftmod(bsmod3,bsarray,nfft3,bsorder);
+
+  // perform deallocation of local arrays
+  
+  delete [] array;
+  delete [] bsarray;
+}
+
+/* ----------------------------------------------------------------------
+   bspline = determine B-spline coefficients
+   bspline calculates the coefficients for an n-th order B-spline approximation
+------------------------------------------------------------------------- */
+
+void PairAmoeba::bspline(double x, int n, double *c)
+{
+  int i,k;
+  double denom;
+
+  // initialize the B-spline as the linear case
+
+  c[0] = 1.0 - x;
+  c[1] = x;
+
+  // compute standard B-spline recursion to n-th order
+
+  /*for (k = 2; k < n; k++) {
+    denom = 1.0 / (k-1);
+    c[k] = x * c[k-1] * denom;
+    for (i = 0; i < k-1; i++) 
+      c[k-i] = ((x+i)*c[k-i-1] + (k-i-x)*c[k-i]) * denom;
+    c[0] = (1.0-x) * c[0] * denom;
+  }*/
+
+  for (k = 3; k <= n; k++) {
+    denom = 1.0 / (k-1);
+    c[k-1] = x * c[k-2] * denom;
+    for (i = 1; i <= k-2; i++)
+      c[k-i-1] = ((x+i)*c[k-i-2] + (k-i-x)*c[k-i-1]) * denom;
+    c[0] = (1.0-x) * c[0] * denom;
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   dftmod = discrete Fourier transform modulus
+   dftmod computes the modulus of the discrete Fourier transform
+     of bsarray and stores it in bsmod
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dftmod(double *bsmod, double *bsarray, int nfft, int order)
+{
+  int i,j,k;
+  int jcut;
+  int order2;
+  double eps,zeta;
+  double arg,factor;
+  double sum1,sum2;
+
+  // get the modulus of the discrete Fourier transform
+
+  factor = 2.0 * MY_PI / nfft;
+  for (i = 0; i < nfft; i++) {
+    sum1 = 0.0;
+    sum2 = 0.0;
+    for (j = 0; j < nfft; j++) {
+      arg = factor*i*j;
+      sum1 += bsarray[j]*cos(arg);
+      sum2 += bsarray[j]*sin(arg);
+    }
+    bsmod[i] = sum1*sum1 + sum2*sum2;
+    //printf("BSMOD AAA i %d bsmod %g\n",i,bsmod[i]);
+  }
+  
+  // fix for exponential Euler spline interpolation failure
+
+  eps = 1.0e-7;
+  if (bsmod[0] < eps) bsmod[0] = 0.5 * bsmod[1];
+  for (i = 1; i < nfft-1; i++) 
+    if (bsmod[i] < eps) bsmod[i] = 0.5 * (bsmod[i-1] + bsmod[i+1]);
+  if (bsmod[nfft-1] < eps) bsmod[nfft-1] = 0.5 * bsmod[nfft-2];
+  
+  // compute and apply the optimal zeta coefficient
+
+  jcut = 50;
+  order2 = 2 * order;
+  for (i = 1; i <= nfft; i++) {
+    k = i - 1;
+    if (i > nfft/2) k -= nfft;
+    if (k == 0) zeta = 1.0;
+    else {
+      sum1 = 1.0;
+      sum2 = 1.0;
+      factor = MY_PI * k / nfft;
+      for (j = 1; j <= jcut; j++) {
+	arg = factor / (factor + MY_PI*j);
+	sum1 += pow(arg,order);
+	sum2 += pow(arg,order2);
+      }
+      for (j = 1; j <= jcut; j++) {
+	arg = factor / (factor - MY_PI*j);
+	sum1 += pow(arg,order);
+	sum2 += pow(arg,order2);
+      }
+      zeta = sum2 / sum1;
+    }
+    bsmod[i-1] *= zeta*zeta;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   bspline_fill = get PME B-spline coefficients
+   bspline_fill finds B-spline coefficients and derivatives
+   for PME atomic sites along the fractional coordinate axes
+------------------------------------------------------------------------- */
+
+void PairAmoeba::bspline_fill()
+{
+  int i,ifr;
+  double xi,yi,zi;
+  double w,fr,eps;
+  double lamda[3];
+  
+  int nlocal = atom->nlocal;
+  double **x = atom->x;
+
+  // offset used to shift sites off exact lattice bounds
+
+  eps = 1.0e-8;
+
+  // get the B-spline coefficients for each atomic site
+
+  for (int i = 0; i < nlocal; i++) {
+
+    // NOTE: what about offset/shift and w < 0 or w > 1
+    // NOTE: this is place to check that stencil size does not
+    //       go out of bounds relative to igrid for a proc's sub-domain
+    // NOTE: could convert x -> lamda for entire set of Nlocal atoms
+
+    domain->x2lamda(x[i],lamda);
+
+    w = lamda[0];
+    fr = nfft1 * w;
+    ifr = static_cast<int> (fr-eps);
+    w = fr - ifr;
+    igrid[i][0] = ifr;
+    //igrid[i][0] = ifr + 1;        // NOTE: could subtract off nlpts to start with
+    //if (igrid[i][0] == nfft1) igrid[i][0] = 0;
+    bsplgen(w,thetai1[i]);
+
+    w = lamda[1];
+    fr = nfft2 * w;
+    ifr = static_cast<int> (fr-eps);
+    w = fr - ifr;
+    igrid[i][1] = ifr;
+    //igrid[i][1] = ifr + 1;
+    //if (igrid[i][1] == nfft2) igrid[i][1] = 0;
+    bsplgen(w,thetai2[i]);
+
+    w = lamda[2];
+    fr = nfft3 * w;
+    ifr = static_cast<int> (fr-eps);
+    w = fr - ifr;
+    igrid[i][2] = ifr;
+    //igrid[i][2] = ifr + 1;
+    //if (igrid[i][2] == nfft3) igrid[i][2] = 0;
+    bsplgen(w,thetai3[i]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   bsplgen = B-spline coefficients for an atom
+   bsplgen gets B-spline coefficients and derivatives for
+   a single PME atomic site along a particular direction
+------------------------------------------------------------------------- */
+
+void PairAmoeba::bsplgen(double w, double **thetai)
+{
+  int i,j,k;
+  int level;
+  double denom;
+
+  level = 4;
+  
+  // initialization to get to 2nd order recursion
+
+  bsbuild[1][1] = w;
+  bsbuild[0][1] = 1.0 - w;
+
+  // perform one pass to get to 3rd order recursion
+
+  bsbuild[2][2] = 0.5 * w * bsbuild[1][1];
+  bsbuild[1][2] = 0.5 * ((1.0+w)*bsbuild[0][1] + (2.0-w)*bsbuild[1][1]);
+  bsbuild[0][2] = 0.5 * (1.0-w) * bsbuild[0][1];
+
+  // compute standard B-spline recursion to desired order
+
+  for (i = 4; i <= bsorder; i++) {
+    k = i - 1;
+    denom = 1.0 / k;
+    bsbuild[i-1][i-1] = denom * w * bsbuild[k-1][k-1];
+    for (j = 1; j <= i-2; j++) {
+      bsbuild[i-j-1][i-1] = denom *
+	((w+j)*bsbuild[i-j-2][k-1] + (i-j-w)*bsbuild[i-j-1][k-1]);
+    }
+    bsbuild[0][i-1] = denom * (1.0-w) * bsbuild[0][k-1];
+  }
+
+  // get coefficients for the B-spline first derivative
+
+  k = bsorder - 1;
+  bsbuild[bsorder-1][k-1] = bsbuild[bsorder-2][k-1];
+  for (int i = bsorder-1; i >= 2; i--)
+    bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+  bsbuild[0][k-1] = -bsbuild[0][k-1];
+  
+  // get coefficients for the B-spline second derivative
+
+  if (level == 4) {
+    k = bsorder - 2;
+    bsbuild[bsorder-2][k-1] = bsbuild[bsorder-3][k-1];
+    for (int i = bsorder-2; i >= 2; i--)
+      bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+    bsbuild[0][k-1] = -bsbuild[0][k-1];
+    bsbuild[bsorder-1][k-1] = bsbuild[bsorder-2][k-1];
+    for (int i = bsorder-1; i >= 2; i--)
+      bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+    bsbuild[0][k-1] = -bsbuild[0][k-1];
+
+    // get coefficients for the B-spline third derivative
+
+    k = bsorder - 3;
+    bsbuild[bsorder-3][k-1] = bsbuild[bsorder-4][k-1];
+    for (int i = bsorder-3; i >= 2; i--)
+      bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+    bsbuild[0][k-1] = -bsbuild[0][k-1];
+    bsbuild[bsorder-2][k-1] = bsbuild[bsorder-3][k-1];
+    for (int i = bsorder-2; i >= 2; i--)
+      bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+    bsbuild[0][k-1] = -bsbuild[0][k-1];
+    bsbuild[bsorder-1][k-1] = bsbuild[bsorder-2][k-1];
+    for (int i = bsorder-1; i >= 2; i--)
+      bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+    bsbuild[0][k-1] = -bsbuild[0][k-1];
+  }
+
+  // copy coefficients from temporary to permanent storage
+
+  for (int i = 1; i <= bsorder; i++)
+    for (int j = 1; j <= level; j++)
+      thetai[i-1][j-1] = bsbuild[i-1][bsorder-j];
+}
+
+/* ----------------------------------------------------------------------
+   cmp_to_fmp = transformation of multipoles
+   cmp_to_fmp transforms the atomic multipoles from Cartesian
+   to fractional coordinates
+------------------------------------------------------------------------- */
+
+void PairAmoeba::cmp_to_fmp(double **cmp, double **fmp)
+{
+  int i,j,k;
+
+  // find the matrix to convert Cartesian to fractional
+
+  cart_to_frac();
+
+  // apply the transformation to get the fractional multipoles
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    fmp[i][0] = ctf[0][0] * cmp[i][0];
+    for (j = 1; j < 4; j++) {
+      fmp[i][j] = 0.0;
+      for (k = 1; k < 4; k++)
+	fmp[i][j] += ctf[j][k] * cmp[i][k];
+    }
+    for (j = 4; j < 10; j++) {
+      fmp[i][j] = 0.0;
+      /*for (k = 5; k < 10; k++)*/
+      for (k = 4; k < 10; k++)
+  fmp[i][j] += ctf[j][k] * cmp[i][k];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   cart_to_frac = Cartesian to fractional
+   cart_to_frac computes a transformation matrix to convert
+     a multipole object in Cartesian coordinates to fractional
+   note the multipole components are stored in the condensed
+     order (m,dx,dy,dz,qxx,qyy,qzz,qxy,qxz,qyz)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::cart_to_frac()
+{
+  int i,j,k,m,i1,i2;
+  int qi1[6] = {0,1,2,0,0,1};    // decremented vs Fortran
+  int qi2[6] = {0,1,2,1,2,2};    // decremented vs Fortran
+  double a[3][3];   // indices not flipped vs Fortran
+
+  // set the reciprocal vector transformation matrix
+
+  for (i = 0; i < 3; i++) {
+    a[0][i] = nfft1 * recip[i][0];
+    a[1][i] = nfft2 * recip[i][1];
+    a[2][i] = nfft3 * recip[i][2];
+  }
+
+  // get the Cartesian to fractional conversion matrix
+
+  for (i = 0; i < 10; i++)
+    for (j = 0; j < 10; j++)
+      ctf[i][j] = 0.0;
+
+  ctf[0][0] = 1.0;
+  for (i = 1; i < 4; i++)
+    for (j = 1; j < 4; j++)
+      ctf[i][j] = a[i-1][j-1];
+
+  for (i1 = 0; i1 < 3; i1++) {
+    k = qi1[i1];
+    for (i2 = 0; i2 < 6; i2++) {
+      i = qi1[i2];
+      j = qi2[i2];
+      ctf[i1+4][i2+4] = a[k][i] * a[k][j];
+    }
+  }
+
+  for (i1 = 3; i1 < 6; i1++) {
+    k = qi1[i1];
+    m = qi2[i1];
+    for (i2 = 0; i2 < 6; i2++) {
+      i = qi1[i2];
+      j = qi2[i2];
+      ctf[i1+4][i2+4] = a[k][i]*a[m][j] + a[k][j]*a[m][i];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   fphi_to_cphi = transformation of potential
+   fphi_to_cphi transforms the reciprocal space potential from
+   fractional to Cartesian coordinates
+------------------------------------------------------------------------- */
+
+void PairAmoeba::fphi_to_cphi(double **fphi, double **cphi)
+{
+  int i,j,k;
+
+  // find the matrix to convert fractional to Cartesian
+
+  frac_to_cart();
+
+  // apply the transformation to get the Cartesian potential
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    cphi[i][0] = ftc[0][0] * fphi[i][0];
+    for (j = 1; j < 4; j++) {
+      cphi[i][j] = 0.0;
+      for (k = 1; k < 4; k++)
+	cphi[i][j] += ftc[j][k] * fphi[i][k];
+    }
+    for (j = 4; j < 10; j++) {
+      cphi[i][j] = 0.0;
+      for (k = 4; k < 10; k++)
+	cphi[i][j] += ftc[j][k] * fphi[i][k];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   frac_to_cart = fractional to Cartesian
+   frac_to_cart computes a transformation matrix to convert
+     a multipole object in fraction coordinates to Cartesian
+   note the multipole components are stored in the condensed
+     order (m,dx,dy,dz,qxx,qyy,qzz,qxy,qxz,qyz)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::frac_to_cart()
+{
+  int i,j,k,m,i1,i2;
+  int qi1[6] = {0,1,2,0,0,1};    // decremented vs Fortran
+  int qi2[6] = {0,1,2,1,2,2};    // decremented vs Fortran
+  double a[3][3];   // indices not flipped vs Fortran
+
+  // set the reciprocal vector transformation matrix
+
+  for (i = 0; i < 3; i++) {
+    a[i][0] = nfft1 * recip[i][0];
+    a[i][1] = nfft2 * recip[i][1];
+    a[i][2] = nfft3 * recip[i][2];
+  }
+
+  // get the fractional to Cartesian conversion matrix
+
+  for (i = 0; i < 10; i++)
+    for (j = 0; j < 10; j++)
+      ftc[i][j] = 0.0;
+
+  ftc[0][0] = 1.0;
+  for (i = 1; i < 4; i++)
+    for (j = 1; j < 4; j++)
+      ftc[i][j] = a[i-1][j-1];
+
+  for (i1 = 0; i1 < 3; i1++) {
+    k = qi1[i1];
+    for (i2 = 0; i2 < 3; i2++) {
+      i = qi1[i2];
+      ftc[i1+4][i2+4] = a[k][i] * a[k][i];
+    }
+    for (i2 = 3; i2 < 6; i2++) {
+      i = qi1[i2];
+      j = qi2[i2];
+      ftc[i1+4][i2+4] = 2.0 * a[k][i] * a[k][j];
+    }
+  }
+
+  for (i1 = 3; i1 < 6; i1++) {
+    k = qi1[i1];
+    m = qi2[i1];
+    for (i2 = 0; i2 < 3; i2++) {
+      i = qi1[i2];
+      ftc[i1+4][i2+4] = a[k][i] * a[m][i];
+    }
+    for (i2 = 3; i2 < 6; i2++) {
+      i = qi1[i2];
+      j = qi2[i2];
+      ftc[i1+4][i2+4] = a[k][i]*a[m][j] + a[m][i]*a[k][j];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   grid_mpole = put multipoles on PME grid
+   grid_mpole maps fractional atomic multipoles to PME grid
+------------------------------------------------------------------------- */
+
+void PairAmoeba::grid_mpole(double **fmp, double ***grid)
+{
+  int i,j,k,m,ib,jb,kb;
+  double v0,u0,t0;
+  double v1,u1,t1;
+  double v2,u2,t2;
+  double term0,term1,term2;
+
+  int nlpts = (bsorder-1) / 2;
+  int nrpts = bsorder - nlpts - 1;
+
+  // spread the permanent multipole moments onto the grid
+
+  int nlocal = atom->nlocal;
+  
+  for (m = 0; m < nlocal; m++) {
+    
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      v0 = thetai3[m][kb][0];
+      v1 = thetai3[m][kb][1];
+      v2 = thetai3[m][kb][2];
+
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+	u0 = thetai2[m][jb][0];
+	u1 = thetai2[m][jb][1];
+	u2 = thetai2[m][jb][2];
+	term0 = fmp[m][0]*u0*v0 + fmp[m][2]*u1*v0 + fmp[m][3]*u0*v1 +
+	  fmp[m][5]*u2*v0 + fmp[m][6]*u0*v2 + fmp[m][9]*u1*v1;
+	term1 = fmp[m][1]*u0*v0 + fmp[m][7]*u1*v0 + fmp[m][8]*u0*v1;
+	term2 = fmp[m][4]*u0*v0;
+	
+	i = igrid[m][0] - nlpts;
+	for (ib = 0; ib < bsorder; ib++) {
+	  t0 = thetai1[m][ib][0];
+	  t1 = thetai1[m][ib][1];
+	  t2 = thetai1[m][ib][2];
+	  grid[k][j][i] += term0*t0 + term1*t1 + term2*t2;
+	  
+	  // if (m == 0) {
+	  //   int istencil = kb*bsorder*bsorder + jb*bsorder + ib + 1;
+	  //   printf("GRIDMPOLE iStencil %d atomID %d igrid %d %d %d "
+		//    "ibjbkb %d %d %d ijk %d %d %d "
+		//    "th1 %g %g %g th2 %g %g %g th3 %g %g %g "
+		//    "fmp0-9 %e %e %e %e %e %e %e %e %e %e "
+    //    "term012 %e %e %e "
+		//    "gridvalue %g\n",
+		//    istencil,atom->tag[m],
+		//    igrid[m][0],igrid[m][1],igrid[m][2],
+		//    ib,jb,kb,i,j,k,
+		//    t0,t1,t2,u0,u1,u2,v0,v1,v2,
+		//    fmp[m][0],fmp[m][1],fmp[m][2],
+		//    fmp[m][3],fmp[m][4],fmp[m][5],
+		//    fmp[m][6],fmp[m][7],fmp[m][8],fmp[m][9],
+    //    term0,term1,term2,
+		//    term0*t0 + term1*t1 + term2*t2);
+	  // }
+	  
+	  i++;
+	}
+	j++;
+      }
+      k++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   fphi_mpole = multipole potential from grid
+   fphi_mpole extracts the permanent multipole potential from
+   the particle mesh Ewald grid
+------------------------------------------------------------------------- */
+
+void PairAmoeba::fphi_mpole(double ***grid, double **fphi)
+{
+  int i,j,k,m,ib,jb,kb;
+  double v0,v1,v2,v3;
+  double u0,u1,u2,u3;
+  double t0,t1,t2,t3,tq;
+  double tu00,tu10,tu01,tu20,tu11;
+  double tu02,tu21,tu12,tu30,tu03;
+  double tuv000,tuv100,tuv010,tuv001;
+  double tuv200,tuv020,tuv002,tuv110;
+  double tuv101,tuv011,tuv300,tuv030;
+  double tuv003,tuv210,tuv201,tuv120;
+  double tuv021,tuv102,tuv012,tuv111;
+
+  int nlpts = (bsorder-1) / 2;
+  int nrpts = bsorder - nlpts - 1;
+
+  // extract the permanent multipole field at each site
+  
+  int nlocal = atom->nlocal;
+  
+  for (m = 0; m < nlocal; m++) {
+    tuv000 = 0.0;
+    tuv001 = 0.0;
+    tuv010 = 0.0;
+    tuv100 = 0.0;
+    tuv200 = 0.0;
+    tuv020 = 0.0;
+    tuv002 = 0.0;
+    tuv110 = 0.0;
+    tuv101 = 0.0;
+    tuv011 = 0.0;
+    tuv300 = 0.0;
+    tuv030 = 0.0;
+    tuv003 = 0.0;
+    tuv210 = 0.0;
+    tuv201 = 0.0;
+    tuv120 = 0.0;
+    tuv021 = 0.0;
+    tuv102 = 0.0;
+    tuv012 = 0.0;
+    tuv111 = 0.0;
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      v0 = thetai3[m][kb][0];
+      v1 = thetai3[m][kb][1];
+      v2 = thetai3[m][kb][2];
+      v3 = thetai3[m][kb][3];
+      tu00 = 0.0;
+      tu10 = 0.0;
+      tu01 = 0.0;
+      tu20 = 0.0;
+      tu11 = 0.0;
+      tu02 = 0.0;
+      tu30 = 0.0;
+      tu21 = 0.0;
+      tu12 = 0.0;
+      tu03 = 0.0;
+      
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+	u0 = thetai2[m][jb][0];
+	u1 = thetai2[m][jb][1];
+	u2 = thetai2[m][jb][2];
+	u3 = thetai2[m][jb][3];
+	t0 = 0.0;
+	t1 = 0.0;
+	t2 = 0.0;
+	t3 = 0.0;
+
+	i = igrid[m][0] - nlpts;
+	for (ib = 0; ib < bsorder; ib++) {
+	  tq = grid[k][j][i];
+	  t0 += tq*thetai1[m][ib][0];
+	  t1 += tq*thetai1[m][ib][1];
+	  t2 += tq*thetai1[m][ib][2];
+	  t3 += tq*thetai1[m][ib][3];
+	  i++;
+	}
+
+	tu00 += t0*u0;
+	tu10 += t1*u0;
+	tu01 += t0*u1;
+	tu20 += t2*u0;
+	tu11 += t1*u1;
+	tu02 += t0*u2;
+	tu30 += t3*u0;
+	tu21 += t2*u1;
+	tu12 += t1*u2;
+	tu03 += t0*u3;
+	j++;
+      }
+
+      tuv000 += tu00*v0;
+      tuv100 += tu10*v0;
+      tuv010 += tu01*v0;
+      tuv001 += tu00*v1;
+      tuv200 += tu20*v0;
+      tuv020 += tu02*v0;
+      tuv002 += tu00*v2;
+      tuv110 += tu11*v0;
+      tuv101 += tu10*v1;
+      tuv011 += tu01*v1;
+      tuv300 += tu30*v0;
+      tuv030 += tu03*v0;
+      tuv003 += tu00*v3;
+      tuv210 += tu21*v0;
+      tuv201 += tu20*v1;
+      tuv120 += tu12*v0;
+      tuv021 += tu02*v1;
+      tuv102 += tu10*v2;
+      tuv012 += tu01*v2;
+      tuv111 += tu11*v1;
+      k++;
+    }
+
+    fphi[m][0] = tuv000;
+    fphi[m][1] = tuv100;
+    fphi[m][2] = tuv010;
+    fphi[m][3] = tuv001;
+    fphi[m][4] = tuv200;
+    fphi[m][5] = tuv020;
+    fphi[m][6] = tuv002;
+    fphi[m][7] = tuv110;
+    fphi[m][8] = tuv101;
+    fphi[m][9] = tuv011;
+    fphi[m][10] = tuv300;
+    fphi[m][11] = tuv030;
+    fphi[m][12] = tuv003;
+    fphi[m][13] = tuv210;
+    fphi[m][14] = tuv201;
+    fphi[m][15] = tuv120;
+    fphi[m][16] = tuv021;
+    fphi[m][17] = tuv102;
+    fphi[m][18] = tuv012;
+    fphi[m][19] = tuv111;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   grid_uind = put induced dipoles on PME grid
+   grid_uind maps fractional induced dipoles to the PME grid
+------------------------------------------------------------------------- */
+
+void PairAmoeba::grid_uind(double **fuind, double **fuinp, double ****grid)
+{
+  int i,j,k,m,ib,jb,kb;
+  double v0,u0,t0;
+  double v1,u1,t1;
+  double term01,term11;
+  double term02,term12;
+
+  int nlpts = (bsorder-1) / 2;
+  int nrpts = bsorder - nlpts - 1;
+
+  // put the induced dipole moments onto the grid
+
+  int nlocal = atom->nlocal;
+  
+  for (m = 0; m < nlocal; m++) {
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      v0 = thetai3[m][kb][0];
+      v1 = thetai3[m][kb][1];
+
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+	u0 = thetai2[m][jb][0];
+	u1 = thetai2[m][jb][1];
+	term01 = fuind[m][1]*u1*v0 + fuind[m][2]*u0*v1;
+	term11 = fuind[m][0]*u0*v0;
+	term02 = fuinp[m][1]*u1*v0 + fuinp[m][2]*u0*v1;
+	term12 = fuinp[m][0]*u0*v0;
+
+	i = igrid[m][0] - nlpts;
+	for (ib = 0; ib < bsorder; ib++) {
+	  t0 = thetai1[m][ib][0];
+	  t1 = thetai1[m][ib][1];
+	  grid[k][j][i][0] += term01*t0 + term11*t1;
+	  grid[k][j][i][1] += term02*t0 + term12*t1;
+    //printf("gridcheck %g %g \n",grid[k][j][i][0],grid[k][j][i][0]);
+	  i++;
+	}
+	j++;
+      }
+      k++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   fphi_uind = induced potential from grid 
+   fphi_uind extracts the induced dipole potential from the particle mesh Ewald grid
+------------------------------------------------------------------------- */
+
+void PairAmoeba::fphi_uind(double ****grid, double **fdip_phi1,
+			   double **fdip_phi2, double **fdip_sum_phi)
+{
+  int i,j,k,m,ib,jb,kb;
+  double v0,v1,v2,v3;
+  double u0,u1,u2,u3;
+  double t0,t1,t2,t3;
+  double t0_1,t0_2,t1_1,t1_2;
+  double t2_1,t2_2,tq_1,tq_2;
+  double tu00,tu10,tu01,tu20,tu11;
+  double tu02,tu30,tu21,tu12,tu03;
+  double tu00_1,tu01_1,tu10_1;
+  double tu00_2,tu01_2,tu10_2;
+  double tu20_1,tu11_1,tu02_1;
+  double tu20_2,tu11_2,tu02_2;
+  double tuv100_1,tuv010_1,tuv001_1;
+  double tuv100_2,tuv010_2,tuv001_2;
+  double tuv200_1,tuv020_1,tuv002_1;
+  double tuv110_1,tuv101_1,tuv011_1;
+  double tuv200_2,tuv020_2,tuv002_2;
+  double tuv110_2,tuv101_2,tuv011_2;
+  double tuv000,tuv100,tuv010,tuv001;
+  double tuv200,tuv020,tuv002,tuv110;
+  double tuv101,tuv011,tuv300,tuv030;
+  double tuv003,tuv210,tuv201,tuv120;
+  double tuv021,tuv102,tuv012,tuv111;
+
+  int nlpts = (bsorder-1) / 2;
+  int nrpts = bsorder - nlpts - 1;
+
+  // extract the permanent multipole field at each site
+
+  int nlocal = atom->nlocal;
+  
+  for (m = 0; m < nlocal; m++) {
+    tuv100_1 = 0.0;
+    tuv010_1 = 0.0;
+    tuv001_1 = 0.0;
+    tuv200_1 = 0.0;
+    tuv020_1 = 0.0;
+    tuv002_1 = 0.0;
+    tuv110_1 = 0.0;
+    tuv101_1 = 0.0;
+    tuv011_1 = 0.0;
+    tuv100_2 = 0.0;
+    tuv010_2 = 0.0;
+    tuv001_2 = 0.0;
+    tuv200_2 = 0.0;
+    tuv020_2 = 0.0;
+    tuv002_2 = 0.0;
+    tuv110_2 = 0.0;
+    tuv101_2 = 0.0;
+    tuv011_2 = 0.0;
+    tuv000 = 0.0;
+    tuv001 = 0.0;
+    tuv010 = 0.0;
+    tuv100 = 0.0;
+    tuv200 = 0.0;
+    tuv020 = 0.0;
+    tuv002 = 0.0;
+    tuv110 = 0.0;
+    tuv101 = 0.0;
+    tuv011 = 0.0;
+    tuv300 = 0.0;
+    tuv030 = 0.0;
+    tuv003 = 0.0;
+    tuv210 = 0.0;
+    tuv201 = 0.0;
+    tuv120 = 0.0;
+    tuv021 = 0.0;
+    tuv102 = 0.0;
+    tuv012 = 0.0;
+    tuv111 = 0.0;
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      v0 = thetai3[m][kb][0];
+      v1 = thetai3[m][kb][1];
+      v2 = thetai3[m][kb][2];
+      v3 = thetai3[m][kb][3];
+      tu00_1 = 0.0;
+      tu01_1 = 0.0;
+      tu10_1 = 0.0;
+      tu20_1 = 0.0;
+      tu11_1 = 0.0;
+      tu02_1 = 0.0;
+      tu00_2 = 0.0;
+      tu01_2 = 0.0;
+      tu10_2 = 0.0;
+      tu20_2 = 0.0;
+      tu11_2 = 0.0;
+      tu02_2 = 0.0;
+      tu00 = 0.0;
+      tu10 = 0.0;
+      tu01 = 0.0;
+      tu20 = 0.0;
+      tu11 = 0.0;
+      tu02 = 0.0;
+      tu30 = 0.0;
+      tu21 = 0.0;
+      tu12 = 0.0;
+      tu03 = 0.0;
+
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+	u0 = thetai2[m][jb][0];
+	u1 = thetai2[m][jb][1];
+	u2 = thetai2[m][jb][2];
+	u3 = thetai2[m][jb][3];
+	t0_1 = 0.0;
+	t1_1 = 0.0;
+	t2_1 = 0.0;
+	t0_2 = 0.0;
+	t1_2 = 0.0;
+	t2_2 = 0.0;
+	t3 = 0.0;
+
+	i = igrid[m][0] - nlpts;
+	for (ib = 0; ib < bsorder; ib++) {
+	  tq_1 = grid[k][j][i][0];
+	  tq_2 = grid[k][j][i][1];
+	  t0_1 += tq_1*thetai1[m][ib][0];
+	  t1_1 += tq_1*thetai1[m][ib][1];
+	  t2_1 += tq_1*thetai1[m][ib][2];
+	  t0_2 += tq_2*thetai1[m][ib][0];
+	  t1_2 += tq_2*thetai1[m][ib][1];
+	  t2_2 += tq_2*thetai1[m][ib][2];
+	  t3 += (tq_1+tq_2)*thetai1[m][ib][3];
+	  i++;
+	}
+
+	tu00_1 += t0_1*u0;
+	tu10_1 += t1_1*u0;
+	tu01_1 += t0_1*u1;
+	tu20_1 += t2_1*u0;
+	tu11_1 += t1_1*u1;
+	tu02_1 += t0_1*u2;
+	tu00_2 += t0_2*u0;
+	tu10_2 += t1_2*u0;
+	tu01_2 += t0_2*u1;
+	tu20_2 += t2_2*u0;
+	tu11_2 += t1_2*u1;
+	tu02_2 += t0_2*u2;
+	t0 = t0_1 + t0_2;
+	t1 = t1_1 + t1_2;
+	t2 = t2_1 + t2_2;
+	tu00 += t0*u0;
+	tu10 += t1*u0;
+	tu01 += t0*u1;
+	tu20 += t2*u0;
+	tu11 += t1*u1;
+	tu02 += t0*u2;
+	tu30 += t3*u0;
+	tu21 += t2*u1;
+	tu12 += t1*u2;
+	tu03 += t0*u3;
+	j++;
+      }
+      
+      tuv100_1 += tu10_1*v0;
+      tuv010_1 += tu01_1*v0;
+      tuv001_1 += tu00_1*v1;
+      tuv200_1 += tu20_1*v0;
+      tuv020_1 += tu02_1*v0;
+      tuv002_1 += tu00_1*v2;
+      tuv110_1 += tu11_1*v0;
+      tuv101_1 += tu10_1*v1;
+      tuv011_1 += tu01_1*v1;
+      tuv100_2 += tu10_2*v0;
+      tuv010_2 += tu01_2*v0;
+      tuv001_2 += tu00_2*v1;
+      tuv200_2 += tu20_2*v0;
+      tuv020_2 += tu02_2*v0;
+      tuv002_2 += tu00_2*v2;
+      tuv110_2 += tu11_2*v0;
+      tuv101_2 += tu10_2*v1;
+      tuv011_2 += tu01_2*v1;
+      tuv000 += tu00*v0;
+      tuv100 += tu10*v0;
+      tuv010 += tu01*v0;
+      tuv001 += tu00*v1;
+      tuv200 += tu20*v0;
+      tuv020 += tu02*v0;
+      tuv002 += tu00*v2;
+      tuv110 += tu11*v0;
+      tuv101 += tu10*v1;
+      tuv011 += tu01*v1;
+      tuv300 += tu30*v0;
+      tuv030 += tu03*v0;
+      tuv003 += tu00*v3;
+      tuv210 += tu21*v0;
+      tuv201 += tu20*v1;
+      tuv120 += tu12*v0;
+      tuv021 += tu02*v1;
+      tuv102 += tu10*v2;
+      tuv012 += tu01*v2;
+      tuv111 += tu11*v1;
+      k++;
+    }
+
+    fdip_phi1[m][0] = 0.0;
+    fdip_phi1[m][1] = tuv100_1;
+    fdip_phi1[m][2] = tuv010_1;
+    fdip_phi1[m][3] = tuv001_1;
+    fdip_phi1[m][4] = tuv200_1;
+    fdip_phi1[m][5] = tuv020_1;
+    fdip_phi1[m][6] = tuv002_1;
+    fdip_phi1[m][7] = tuv110_1;
+    fdip_phi1[m][8] = tuv101_1;
+    fdip_phi1[m][9] = tuv011_1;
+    
+    fdip_phi2[m][0] = 0.0;
+    fdip_phi2[m][1] = tuv100_2;
+    fdip_phi2[m][2] = tuv010_2;
+    fdip_phi2[m][3] = tuv001_2;
+    fdip_phi2[m][4] = tuv200_2;
+    fdip_phi2[m][5] = tuv020_2;
+    fdip_phi2[m][6] = tuv002_2;
+    fdip_phi2[m][7] = tuv110_2;
+    fdip_phi2[m][8] = tuv101_2;
+    fdip_phi2[m][9] = tuv011_2;
+    
+    fdip_sum_phi[m][0] = tuv000;
+    fdip_sum_phi[m][1] = tuv100;
+    fdip_sum_phi[m][2] = tuv010;
+    fdip_sum_phi[m][3] = tuv001;
+    fdip_sum_phi[m][4] = tuv200;
+    fdip_sum_phi[m][5] = tuv020;
+    fdip_sum_phi[m][6] = tuv002;
+    fdip_sum_phi[m][7] = tuv110;
+    fdip_sum_phi[m][8] = tuv101;
+    fdip_sum_phi[m][9] = tuv011;
+    fdip_sum_phi[m][10] = tuv300;
+    fdip_sum_phi[m][11] = tuv030;
+    fdip_sum_phi[m][12] = tuv003;
+    fdip_sum_phi[m][13] = tuv210;
+    fdip_sum_phi[m][14] = tuv201;
+    fdip_sum_phi[m][15] = tuv120;
+    fdip_sum_phi[m][16] = tuv021;
+    fdip_sum_phi[m][17] = tuv102;
+    fdip_sum_phi[m][18] = tuv012;
+    fdip_sum_phi[m][19] = tuv111;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   grid_disp = put dispersion sites on PME grid
+   grid_disp maps dispersion coefficients to PME grid
+------------------------------------------------------------------------- */
+
+void PairAmoeba::grid_disp(double ***grid)
+{
+  int i,j,k,m,ib,jb,kb,itype,iclass;
+  double v0,u0,t0;
+  double term;
+
+  int nlpts = (bsorder-1) / 2;
+  int nrpts = bsorder - nlpts - 1;
+
+  // put the dispersion sites onto the grid
+
+  int nlocal = atom->nlocal;
+  
+  for (m = 0; m < nlocal; m++) {
+    itype = amtype[m];
+    iclass = amtype2class[itype];
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      v0 = thetai3[m][kb][0] * csix[iclass];
+      
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+	u0 = thetai2[m][jb][0];
+	term = v0 * u0;
+	
+	i = igrid[m][0] - nlpts;
+	for (ib = 0; ib < bsorder; ib++) {
+	  t0 = thetai1[m][ib][0];
+	  grid[k][j][i] += term*t0;
+	  i++;
+	}
+	j++;
+      }
+      k++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   kewald = setup for particle mesh Ewald sum
+   kewald assigns particle mesh Ewald parameters and options for a periodic system
+------------------------------------------------------------------------- */
+
+void PairAmoeba::kewald()
+{
+  int i,k,next;
+  int nbig,minfft;
+  int nfft1,nfft2,nfft3;
+  double delta,rmax;
+  double edens,ddens;
+  double size,slope;
+
+  // use_ewald is for multipole and induce and polar
+  
+  if (!use_ewald) aeewald = apewald = 0.0;
+  
+  if (use_ewald) {
+    if (!aeewald_key) aeewald = ewaldcof(ewaldcut);
+    
+    if (!apewald_key) {
+      apewald = aeewald;
+      size = MIN(domain->xprd,domain->yprd);
+      size = MIN(size,domain->zprd);
+      if (size < 6.0) {
+	slope = (1.0-apewald) / 2.0;
+	apewald += slope*(6.0-size);
+      }
+    }
+
+    if (!pmegrid_key) {
+      delta = 1.0e-8;
+      edens = 1.2;
+      nefft1 = static_cast<int> (domain->xprd*edens-delta) + 1;
+      nefft2 = static_cast<int> (domain->yprd*edens-delta) + 1;
+      nefft3 = static_cast<int> (domain->zprd*edens-delta) + 1;
+    }
+
+    // round grid sizes up to be factorable by 2,3,5
+    // NOTE: also worry about satisfying Tinker minfft ?
+
+    while (!factorable(nefft1)) nefft1++;
+    while (!factorable(nefft2)) nefft2++;
+    while (!factorable(nefft3)) nefft3++;
+  }
+  
+  // use_dewald is for dispersion
+  
+  if (!use_dewald) adewald = 0.0;
+  
+  if (use_dewald) {
+    if (!adewald_key) adewald = ewaldcof(dispcut);
+    
+    if (!dpmegrid_key) {
+      delta = 1.0e-8;
+      ddens = 0.8;
+      ndfft1 = static_cast<int> (domain->xprd*ddens-delta) + 1;
+      ndfft2 = static_cast<int> (domain->yprd*ddens-delta) + 1;
+      ndfft3 = static_cast<int> (domain->zprd*ddens-delta) + 1;
+    }
+
+    // increase grid sizes until factorable by 2,3,5
+    // NOTE: also worry about satisfying Tinker minfft ?
+    
+    while (!factorable(ndfft1)) ndfft1++;
+    while (!factorable(ndfft2)) ndfft3++;
+    while (!factorable(ndfft3)) ndfft3++;
+  }
+
+  // done if no Ewald
+
+  if (!use_ewald && !use_dewald) return;
+
+  // set maximum sizes for PME grids and B-spline order
+  // allocate vectors and arrays accordingly
+
+  nfft1 = nfft2 = nfft3 = 0;
+  if (use_ewald) nfft1 = nefft1;
+  if (use_ewald) nfft2 = nefft2;
+  if (use_ewald) nfft3 = nefft3;
+  if (use_dewald) nfft1 = MAX(nfft1,ndfft1);
+  if (use_dewald) nfft2 = MAX(nfft2,ndfft2);
+  if (use_dewald) nfft3 = MAX(nfft3,ndfft3);
+  
+  bsordermax = 0;
+  if (use_ewald) bsordermax = bseorder;
+  if (use_ewald) bsordermax = MAX(bsordermax,bsporder);
+  if (use_dewald) bsordermax = MAX(bsordermax,bsdorder);
+  
+  memory->create(bsmod1,nfft1,"amoeba:bsmod1");
+  memory->create(bsmod2,nfft2,"amoeba:bsmod2");
+  memory->create(bsmod3,nfft3,"amoeba:bsmod3");
+  memory->create(bsbuild,bsordermax,bsordermax,"amoeba:bsbuild");
+}
+
+/* ----------------------------------------------------------------------
+   ewaldcof = estimation of Ewald coefficient
+   ewaldcof finds an Ewald coefficient such that all terms
+   beyond the specified cutoff distance will have a value less
+   than a specified tolerance
+------------------------------------------------------------------------- */
+
+double PairAmoeba::ewaldcof(double cutoff)
+{
+  int i,k,m;
+  double x,xlo,xhi,y;
+  double eps,ratio;
+
+  // set the tolerance value; use of 1.0d-8 instead of 1.0d-6
+  // gives large coefficients that ensure gradient continuity
+
+  eps = 1.0e-8;
+
+  // get approximate value from cutoff and tolerance
+
+  ratio = eps + 1.0;
+  x = 0.5;
+  i = 0;
+  while (ratio >= eps) {
+    i++;
+    x *= 2.0;
+    y = x * cutoff;
+    ratio = erfc(y) / cutoff;
+  }
+
+  // use a binary search to refine the coefficient
+  
+  k = i + 60;
+  xlo = 0.0;
+  xhi = x;
+  for (m = 0; m < k; m++) {
+    x = (xlo+xhi) / 2.0;
+    y = x * cutoff;
+    ratio = erfc(y) / cutoff;
+    if (ratio >= eps) xlo = x;
+    else xhi = x;
+  }
+  
+  return x;
+}
+
+/* ----------------------------------------------------------------------
+   check if all factors of n are in factors[] list of length nfactors
+   return 1 if yes, 0 if no
+------------------------------------------------------------------------- */
+
+int PairAmoeba::factorable(int n)
+{
+  int i;
+
+  while (n > 1) {
+    for (i = 0; i < nfactors; i++) {
+      if (n % factors[i] == 0) {
+        n /= factors[i];
+        break;
+      }
+    }
+    if (i == nfactors) return 0;
+  }
+
+  return 1;
+}
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
new file mode 100644
index 0000000000..c06f07d70c
--- /dev/null
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -0,0 +1,1038 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <cmath>
+#include <cstring>
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "domain.h"
+#include "comm.h"
+#include "neigh_list.h"
+#include "fft3d_wrap.h"
+#include "math_const.h"
+#include "memory.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+enum{FIELD,ZRSD,TORQUE,UFLD};                          // reverse comm
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ----------------------------------------------------------------------
+   multipole = multipole interactions
+   adapted from Tinker empole1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::multipole()
+{
+  int i,j,ii,itype;
+  double e,em;
+  double felec;
+  double term,fterm,vterm;
+  double ci;
+  double dix,diy,diz;
+  double qixx,qixy,qixz,qiyy,qiyz,qizz;
+  double xq,yq,zq;
+  double xv,yv,zv;
+  double xd,yd,zd;
+  double cii,dii,qii;
+  double xdfield,ydfield,zdfield;
+  double tem[3];
+  double frcx[3],frcy[3],frcz[3];
+
+  // set cutoffs, taper coeffs, and PME params
+
+  if (use_ewald) choose(MPOLE_LONG);
+  else choose(MPOLE);
+
+  // owned atoms
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  // zero repulsion torque on owned + ghost atoms
+
+  int nall = nlocal + atom->nghost;
+
+  for (i = 0; i < nall; i++) {
+    tq[i][0] = 0.0;
+    tq[i][1] = 0.0;
+    tq[i][2] = 0.0;
+  }
+
+  // set the energy unit conversion factor
+
+  felec = electric / am_dielectric;
+
+  // compute the real space part of the Ewald summation
+
+  if (rspace_flag) multipole_real();
+
+  // compute the reciprocal space part of the Ewald summation
+
+  //printf("zero check %e \n",empole);
+  if (kspace_flag) multipole_kspace();
+  //printf("kspace energy %e \n",empole);
+
+  // compute the Ewald self-energy term over all the atoms
+
+  term = 2.0 * aewald * aewald;
+  fterm = -felec * aewald / MY_PIS;
+
+  for (i = 0; i < nlocal; i++) {
+    ci = rpole[i][0];
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    cii = ci*ci;
+    dii = dix*dix + diy*diy + diz*diz;
+    qii = 2.0*(qixy*qixy+qixz*qixz+qiyz*qiyz) + 
+      qixx*qixx + qiyy*qiyy + qizz*qizz;
+    e = fterm * (cii + term*(dii/3.0+2.0*term*qii/5.0));
+    empole += e;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   multipole_real = real-space portion of mulipole interactions
+   adapted from Tinker emreal1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::multipole_real()
+{
+  int i,j,k,itype,jtype,iclass,jclass;
+  int ii,jj;
+  int ix,iy,iz;
+  double e,de,felec;
+  double bfac;
+  double alsq2,alsq2n;
+  double exp2a,ralpha;
+  double scalek;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double r,r2,rr1,rr3;
+  double rr5,rr7,rr9,rr11;
+  double rr1i,rr3i,rr5i,rr7i;
+  double rr1k,rr3k,rr5k,rr7k;
+  double rr1ik,rr3ik,rr5ik;
+  double rr7ik,rr9ik,rr11ik;
+  double ci,dix,diy,diz;
+  double qixx,qixy,qixz;
+  double qiyy,qiyz,qizz;
+  double ck,dkx,dky,dkz;
+  double qkxx,qkxy,qkxz;
+  double qkyy,qkyz,qkzz;
+  double dir,dkr,dik,qik;
+  double qix,qiy,qiz,qir;
+  double qkx,qky,qkz,qkr;
+  double diqk,dkqi,qiqk;
+  double dirx,diry,dirz;
+  double dkrx,dkry,dkrz;
+  double dikx,diky,dikz;
+  double qirx,qiry,qirz;
+  double qkrx,qkry,qkrz;
+  double qikx,qiky,qikz;
+  double qixk,qiyk,qizk;
+  double qkxi,qkyi,qkzi;
+  double qikrx,qikry,qikrz;
+  double qkirx,qkiry,qkirz;
+  double diqkx,diqky,diqkz;
+  double dkqix,dkqiy,dkqiz;
+  double diqkrx,diqkry,diqkrz;
+  double dkqirx,dkqiry,dkqirz;
+  double dqikx,dqiky,dqikz;
+  double corei,corek;
+  double vali,valk;
+  double alphai,alphak;
+  double term1,term2,term3;
+  double term4,term5,term6;
+  double term1i,term2i,term3i;
+  double term1k,term2k,term3k;
+  double term1ik,term2ik,term3ik;
+  double term4ik,term5ik;
+  double frcx,frcy,frcz;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double factor_mpole;
+  double ttmi[3],ttmk[3];
+  double fix[3],fiy[3],fiz[3];
+  double dmpi[9],dmpj[9];
+  double dmpij[11];
+  double bn[6];
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // owned atoms
+
+  pval = atom->dvector[index_pval];
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // set conversion factor, cutoff and switching coefficients
+
+  felec = electric / am_dielectric;
+
+  // DEBUG
+
+  //int count = 0;
+  //int imin,imax;
+  
+  // compute the real space portion of the Ewald summation
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+    ci = rpole[i][0];
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    if (hippo) {
+      corei = pcore[iclass];
+      alphai = palpha[iclass];
+      vali = pval[i];
+    }
+
+    // evaluate all sites within the cutoff distance
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_mpole = special_mpole[sbmask15(j)];
+      j &= NEIGHMASK15;
+
+      xr = x[j][0] - xi;
+      yr = x[j][1] - yi;
+      zr = x[j][2] - zi;
+      r2 = xr*xr + yr*yr + zr*zr;
+      if (r2 > off2) continue;
+
+      // DEBUG
+      
+      //imin = MIN(atom->tag[i],atom->tag[j]);
+      //imax = MAX(atom->tag[i],atom->tag[j]);
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+
+      r = sqrt(r2);
+      ck = rpole[j][0];
+      dkx = rpole[j][1];
+      dky = rpole[j][2];
+      dkz = rpole[j][3];
+      qkxx = rpole[j][4];
+      qkxy = rpole[j][5];
+      qkxz = rpole[j][6];
+      qkyy = rpole[j][8];
+      qkyz = rpole[j][9];
+      qkzz = rpole[j][12];
+
+      // intermediates involving moments and separation distance
+
+      dir = dix*xr + diy*yr + diz*zr;
+      qix = qixx*xr + qixy*yr + qixz*zr;
+      qiy = qixy*xr + qiyy*yr + qiyz*zr;
+      qiz = qixz*xr + qiyz*yr + qizz*zr;
+      qir = qix*xr + qiy*yr + qiz*zr;
+      dkr = dkx*xr + dky*yr + dkz*zr;
+      qkx = qkxx*xr + qkxy*yr + qkxz*zr;
+      qky = qkxy*xr + qkyy*yr + qkyz*zr;
+      qkz = qkxz*xr + qkyz*yr + qkzz*zr;
+      qkr = qkx*xr + qky*yr + qkz*zr;
+      dik = dix*dkx + diy*dky + diz*dkz;
+      qik = qix*qkx + qiy*qky + qiz*qkz;
+      diqk = dix*qkx + diy*qky + diz*qkz;
+      dkqi = dkx*qix + dky*qiy + dkz*qiz;
+      qiqk = 2.0*(qixy*qkxy+qixz*qkxz+qiyz*qkyz) + 
+        qixx*qkxx + qiyy*qkyy + qizz*qkzz;
+
+      // additional intermediates involving moments and distance
+
+      dirx = diy*zr - diz*yr;
+      diry = diz*xr - dix*zr;
+      dirz = dix*yr - diy*xr;
+      dkrx = dky*zr - dkz*yr;
+      dkry = dkz*xr - dkx*zr;
+      dkrz = dkx*yr - dky*xr;
+      dikx = diy*dkz - diz*dky;
+      diky = diz*dkx - dix*dkz;
+      dikz = dix*dky - diy*dkx;
+      qirx = qiz*yr - qiy*zr;
+      qiry = qix*zr - qiz*xr;
+      qirz = qiy*xr - qix*yr;
+      qkrx = qkz*yr - qky*zr;
+      qkry = qkx*zr - qkz*xr;
+      qkrz = qky*xr - qkx*yr;
+      qikx = qky*qiz - qkz*qiy;
+      qiky = qkz*qix - qkx*qiz;
+      qikz = qkx*qiy - qky*qix;
+      qixk = qixx*qkx + qixy*qky + qixz*qkz;
+      qiyk = qixy*qkx + qiyy*qky + qiyz*qkz;
+      qizk = qixz*qkx + qiyz*qky + qizz*qkz;
+      qkxi = qkxx*qix + qkxy*qiy + qkxz*qiz;
+      qkyi = qkxy*qix + qkyy*qiy + qkyz*qiz;
+      qkzi = qkxz*qix + qkyz*qiy + qkzz*qiz;
+      qikrx = qizk*yr - qiyk*zr;
+      qikry = qixk*zr - qizk*xr;
+      qikrz = qiyk*xr - qixk*yr;
+      qkirx = qkzi*yr - qkyi*zr;
+      qkiry = qkxi*zr - qkzi*xr;
+      qkirz = qkyi*xr - qkxi*yr;
+      diqkx = dix*qkxx + diy*qkxy + diz*qkxz;
+      diqky = dix*qkxy + diy*qkyy + diz*qkyz;
+      diqkz = dix*qkxz + diy*qkyz + diz*qkzz;
+      dkqix = dkx*qixx + dky*qixy + dkz*qixz;
+      dkqiy = dkx*qixy + dky*qiyy + dkz*qiyz;
+      dkqiz = dkx*qixz + dky*qiyz + dkz*qizz;
+      diqkrx = diqkz*yr - diqky*zr;
+      diqkry = diqkx*zr - diqkz*xr;
+      diqkrz = diqky*xr - diqkx*yr;
+      dkqirx = dkqiz*yr - dkqiy*zr;
+      dkqiry = dkqix*zr - dkqiz*xr;
+      dkqirz = dkqiy*xr - dkqix*yr;
+      dqikx = diy*qkz - diz*qky + dky*qiz - dkz*qiy - 
+        2.0*(qixy*qkxz+qiyy*qkyz+qiyz*qkzz - qixz*qkxy-qiyz*qkyy-qizz*qkyz);
+      dqiky = diz*qkx - dix*qkz + dkz*qix - dkx*qiz - 
+        2.0*(qixz*qkxx+qiyz*qkxy+qizz*qkxz - qixx*qkxz-qixy*qkyz-qixz*qkzz);
+      dqikz = dix*qky - diy*qkx + dkx*qiy - dky*qix - 
+        2.0*(qixx*qkxy+qixy*qkyy+qixz*qkyz - qixy*qkxx-qiyy*qkxy-qiyz*qkxz);
+
+      // get reciprocal distance terms for this interaction
+
+      rr1 = felec / r;
+      rr3 = rr1 / r2;
+      rr5 = 3.0 * rr3 / r2;
+      rr7 = 5.0 * rr5 / r2;
+      rr9 = 7.0 * rr7 / r2;
+      rr11 = 9.0 * rr9 / r2;
+
+      // calculate the real space Ewald error function terms
+
+      ralpha = aewald * r;
+      bn[0] = erfc(ralpha) / r;
+      alsq2 = 2.0 * aewald*aewald;
+      alsq2n = 0.0;
+      if (aewald > 0.0) alsq2n = 1.0 / (MY_PIS*aewald);
+      exp2a = exp(-ralpha*ralpha);
+      for (k = 1; k < 6; k++) {
+        bfac = (double) (k+k-1);
+        alsq2n = alsq2 * alsq2n;
+        bn[k] = (bfac*bn[k-1]+alsq2n*exp2a) / r2;
+      }
+      for (k = 0; k < 6; k++) bn[k] *= felec;
+
+      // find damped multipole intermediates and energy value
+
+      if (hippo) {
+        corek = pcore[jclass];
+        alphak = palpha[jclass];
+        valk = pval[j];
+
+	/*
+	printf("HIPPO MPOLE ij %d %d: pcore/alpha/val I %g %g %g: J %g %g %g\n",
+	       atom->tag[i],atom->tag[j],corei,alphai,vali,corek,alphak,valk);
+	*/
+	
+        term1 = corei*corek;
+        term1i = corek*vali;
+        term2i = corek*dir;
+        term3i = corek*qir;
+        term1k = corei*valk;
+        term2k = -corei*dkr;
+        term3k = corei*qkr;
+        term1ik = vali*valk;
+        term2ik = valk*dir - vali*dkr + dik;
+        term3ik = vali*qkr + valk*qir - dir*dkr + 2.0*(dkqi-diqk+qiqk);
+        term4ik = dir*qkr - dkr*qir - 4.0*qik;
+        term5ik = qir*qkr;
+        damppole(r,11,alphai,alphak,dmpi,dmpj,dmpij);
+        scalek = factor_mpole;
+        rr1i = bn[0] - (1.0-scalek*dmpi[0])*rr1;
+        rr3i = bn[1] - (1.0-scalek*dmpi[2])*rr3;
+        rr5i = bn[2] - (1.0-scalek*dmpi[4])*rr5;
+        rr7i = bn[3] - (1.0-scalek*dmpi[6])*rr7;
+        rr1k = bn[0] - (1.0-scalek*dmpj[0])*rr1;
+        rr3k = bn[1] - (1.0-scalek*dmpj[2])*rr3;
+        rr5k = bn[2] - (1.0-scalek*dmpj[4])*rr5;
+        rr7k = bn[3] - (1.0-scalek*dmpj[6])*rr7;
+        rr1ik = bn[0] - (1.0-scalek*dmpij[0])*rr1;
+        rr3ik = bn[1] - (1.0-scalek*dmpij[2])*rr3;
+        rr5ik = bn[2] - (1.0-scalek*dmpij[4])*rr5;
+        rr7ik = bn[3] - (1.0-scalek*dmpij[6])*rr7;
+        rr9ik = bn[4] - (1.0-scalek*dmpij[8])*rr9;
+        rr11ik = bn[5] - (1.0-scalek*dmpij[10])*rr11;
+        rr1 = bn[0] - (1.0-scalek)*rr1;
+        rr3 = bn[1] - (1.0-scalek)*rr3;
+        e = term1*rr1 + term4ik*rr7ik + term5ik*rr9ik + 
+          term1i*rr1i + term1k*rr1k + term1ik*rr1ik + 
+          term2i*rr3i + term2k*rr3k + term2ik*rr3ik + 
+          term3i*rr5i + term3k*rr5k + term3ik*rr5ik;
+
+        // find damped multipole intermediates for force and torque
+
+        de = term1*rr3 + term4ik*rr9ik + term5ik*rr11ik + 
+          term1i*rr3i + term1k*rr3k + term1ik*rr3ik + 
+          term2i*rr5i + term2k*rr5k + term2ik*rr5ik + 
+          term3i*rr7i + term3k*rr7k + term3ik*rr7ik;
+        term1 = -corek*rr3i - valk*rr3ik + dkr*rr5ik - qkr*rr7ik;
+        term2 = corei*rr3k + vali*rr3ik + dir*rr5ik + qir*rr7ik;
+        term3 = 2.0 * rr5ik;
+        term4 = -2.0 * (corek*rr5i+valk*rr5ik - dkr*rr7ik+qkr*rr9ik);
+        term5 = -2.0 * (corei*rr5k+vali*rr5ik + dir*rr7ik+qir*rr9ik);
+        term6 = 4.0 * rr7ik;
+        rr3 = rr3ik;
+
+        // find standard multipole intermediates and energy value
+
+      } else {
+        term1 = ci*ck;
+        term2 = ck*dir - ci*dkr + dik;
+        term3 = ci*qkr + ck*qir - dir*dkr + 2.0*(dkqi-diqk+qiqk);
+        term4 = dir*qkr - dkr*qir - 4.0*qik;
+        term5 = qir*qkr;
+        scalek = 1.0 - factor_mpole;
+        rr1 = bn[0] - scalek*rr1;
+        rr3 = bn[1] - scalek*rr3;
+        rr5 = bn[2] - scalek*rr5;
+        rr7 = bn[3] - scalek*rr7;
+        rr9 = bn[4] - scalek*rr9;
+        rr11 = bn[5] - scalek*rr11;
+        e = term1*rr1 + term2*rr3 + term3*rr5 + term4*rr7 + term5*rr9;
+
+        // find standard multipole intermediates for force and torque
+
+        de = term1*rr3 + term2*rr5 + term3*rr7 + term4*rr9 + term5*rr11;
+        term1 = -ck*rr3 + dkr*rr5 - qkr*rr7;
+        term2 = ci*rr3 + dir*rr5 + qir*rr7;
+        term3 = 2.0 * rr5;
+        term4 = 2.0 * (-ck*rr5+dkr*rr7-qkr*rr9);
+        term5 = 2.0 * (-ci*rr5-dir*rr7-qir*rr9);
+        term6 = 4.0 * rr7;
+      }
+
+      empole += e;
+
+      // DEBUG
+
+      /*
+      count++;
+
+      if (imin == 68 && imax == 1021) {
+	//printf("AAA %d %d %16.12g\n",imin,imax,e);
+	printf("AAA %d: %d %d: %d %d: %d: %16.12g\n",
+	       me,atom->tag[i],atom->tag[j],i,j,atom->nlocal,e);
+	printf("XYZ %g %g %g: %g %g %g\n",
+	       x[i][0],x[i][1],x[i][2],x[j][0],x[j][1],x[j][2]);
+      }
+      */
+      
+      /*
+      if (atom->tag[i] == 1 || atom->tag[j] == 1) {
+	printf("MPOLE %d %d %d: %15.12g %15.12g %g\n",
+	       atom->tag[i],atom->tag[j],j,r,e,factor_mpole);
+	printf("  BN: %g %g %g: %g %g %g\n",bn[0],bn[1],bn[2],bn[3],bn[4],bn[5]);
+      }
+      */
+      
+      // compute the force components for this interaction
+
+      frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) + 
+        term4*qix + term5*qkx + term6*(qixk+qkxi);
+      frcy = de*yr + term1*diy + term2*dky + term3*(diqky-dkqiy) + 
+        term4*qiy + term5*qky + term6*(qiyk+qkyi);
+      frcz = de*zr + term1*diz + term2*dkz + term3*(diqkz-dkqiz) + 
+        term4*qiz + term5*qkz + term6*(qizk+qkzi);
+
+      // compute the torque components for this interaction
+
+      ttmi[0] = -rr3*dikx + term1*dirx + term3*(dqikx+dkqirx) - 
+        term4*qirx - term6*(qikrx+qikx);
+      ttmi[1] = -rr3*diky + term1*diry + term3*(dqiky+dkqiry) - 
+        term4*qiry - term6*(qikry+qiky);
+      ttmi[2] = -rr3*dikz + term1*dirz + term3*(dqikz+dkqirz) - 
+        term4*qirz - term6*(qikrz+qikz);
+      ttmk[0] = rr3*dikx + term2*dkrx - term3*(dqikx+diqkrx) - 
+        term5*qkrx - term6*(qkirx-qikx);
+      ttmk[1] = rr3*diky + term2*dkry - term3*(dqiky+diqkry) - 
+        term5*qkry - term6*(qkiry-qiky);
+      ttmk[2] = rr3*dikz + term2*dkrz - term3*(dqikz+diqkrz) - 
+        term5*qkrz - term6*(qkirz-qikz);
+
+      // increment force-based gradient and torque on first site
+
+      fmpole[i][0] += frcx;
+      fmpole[i][1] += frcy;
+      fmpole[i][2] += frcz;
+      tq[i][0] += ttmi[0];
+      tq[i][1] += ttmi[1];
+      tq[i][2] += ttmi[2];
+
+      // increment force-based gradient and torque on second site
+
+      fmpole[j][0] -= frcx;
+      fmpole[j][1] -= frcy;
+      fmpole[j][2] -= frcz;
+      tq[j][0] += ttmk[0];
+      tq[j][1] += ttmk[1];
+      tq[j][2] += ttmk[2];
+
+      // increment the virial due to pairwise Cartesian forces
+
+      vxx = -xr * frcx;
+      vxy = -0.5 * (yr*frcx+xr*frcy);
+      vxz = -0.5 * (zr*frcx+xr*frcz);
+      vyy = -yr * frcy;
+      vyz = -0.5 * (zr*frcy+yr*frcz);
+      vzz = -zr * frcz;
+
+      virmpole[0] += vxx;
+      virmpole[1] += vyy;
+      virmpole[2] += vzz;
+      virmpole[3] += vxy;
+      virmpole[4] += vxz;
+      virmpole[5] += vyz;
+
+      // energy = e
+      // virial = 6-vec vir
+      // NOTE: add tally function
+      
+      if (evflag) {
+      }
+    }
+  }
+
+  // reverse comm to sum torque from ghost atoms to owned atoms
+
+  crstyle = TORQUE;
+  comm->reverse_comm_pair(this);
+
+  // resolve site torques then increment forces and virial
+
+  for (i = 0; i < nlocal; i++) {
+    torque2force(i,tq[i],fix,fiy,fiz,fmpole);  
+
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+                 xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+                 xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+    vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+                 yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+    vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+
+    virmpole[0] += vxx;
+    virmpole[1] += vyy;
+    virmpole[2] += vzz;
+    virmpole[3] += vxy;
+    virmpole[4] += vxz;
+    virmpole[5] += vyz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   multipole_kspace = KSpace portion of multipole interactions
+   adapted from Tinker emrecip1() routine
+   literature reference:
+   C. Sagui, L. G. Pedersen and T. A. Darden, "Towards an Accurate
+   Representation of Electrostatics in Classical Force Fields:
+   Efficient Implementation of Multipolar Interactions in
+   Biomolecular Simulations", Journal of Chemical Physics, 120,
+   73-87 (2004)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::multipole_kspace()
+{
+  int i,j,k,n,ix,iy,iz;
+  int nhalf1,nhalf2,nhalf3;
+  int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
+  double e,eterm,felec;
+  double r1,r2,r3;
+  double h1,h2,h3;
+  double f1,f2,f3;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double vxx,vyy,vzz,vxy,vxz,vyz;
+  double volterm,denom;
+  double hsq,expterm;
+  double term,pterm;
+  double vterm,struc2;
+  double tem[3],fix[3],fiy[3],fiz[3];
+
+  // indices into the electrostatic field array
+  // decremented by 1 versus Fortran
+
+  int deriv1[10] = {1, 4, 7, 8, 10, 15, 17, 13, 14, 19};
+  int deriv2[10] = {2, 7, 5, 9, 13, 11, 18, 15, 19, 16};
+  int deriv3[10] = {3, 8, 9, 6, 14, 16, 12, 19, 17, 18};
+
+  // return if the Ewald coefficient is zero
+
+  if (aewald < 1.0e-6) return;
+
+  // owned atoms
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
+
+  felec = electric / am_dielectric;
+  
+  // perform dynamic allocation of arrays
+  // NOTE: just do this one time?
+  
+  memory->create(cmp,nlocal,10,"ameoba/mpole:cmp");
+  memory->create(fmp,nlocal,10,"ameoba/mpole:fmp");
+  memory->create(cphi,nlocal,10,"ameoba/mpole:cphi");
+  memory->create(fphi,nlocal,20,"ameoba/mpole:fphi");
+
+  // FFT moduli pre-computations
+  // set igrid for each atom and its B-spline coeffs
+
+  nfft1 = m_kspace->nx;
+  nfft2 = m_kspace->ny;
+  nfft3 = m_kspace->nz;
+  bsorder = m_kspace->order;
+
+  moduli();
+  bspline_fill();
+
+  // copy multipole info to Cartesian cmp
+
+  for (i = 0; i < nlocal; i++) {
+    cmp[i][0] = rpole[i][0];
+    cmp[i][1] = rpole[i][1];
+    cmp[i][2] = rpole[i][2];
+    cmp[i][3] = rpole[i][3];
+    cmp[i][4] = rpole[i][4];
+    cmp[i][5] = rpole[i][8];
+    cmp[i][6] = rpole[i][12];
+    cmp[i][7] = 2.0 * rpole[i][5];
+    cmp[i][8] = 2.0 * rpole[i][6];
+    cmp[i][9] = 2.0 * rpole[i][9];
+  }
+
+  // convert Cartesian multipoles to fractional multipoles
+
+  cmp_to_fmp(cmp,fmp);
+
+  // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+
+  double ***gridpre = (double ***) m_kspace->zero();
+
+  // map atoms to grid
+
+  grid_mpole(fmp,gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
+  
+  double *gridfft = m_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation 
+  // ---------------------
+
+  // zero virial accumulation variables
+
+  vxx = vyy = vzz = vxy = vxz = vyz = 0.0;
+
+  // perform convolution on K-space points I own
+
+  nhalf1 = (nfft1+1) / 2;
+  nhalf2 = (nfft2+1) / 2;
+  nhalf3 = (nfft3+1) / 2;
+
+  nxlo = m_kspace->nxlo_fft;
+  nxhi = m_kspace->nxhi_fft;
+  nylo = m_kspace->nylo_fft;
+  nyhi = m_kspace->nyhi_fft;
+  nzlo = m_kspace->nzlo_fft;
+  nzhi = m_kspace->nzhi_fft;
+
+  pterm = pow((MY_PI/aewald),2.0);
+  volterm = MY_PI * volbox;
+  
+  // printf("bsmod1 %e %e %e %e %e %e \n",bsmod1[0],bsmod1[1],bsmod1[2],bsmod1[3],bsmod1[4],bsmod1[5]);
+  // printf("bsmod2 %e %e %e %e %e %e \n",bsmod2[0],bsmod2[1],bsmod2[2],bsmod2[3],bsmod2[4],bsmod2[5]);
+  // printf("bsmod3 %e %e %e %e %e %e \n",bsmod3[0],bsmod3[1],bsmod3[2],bsmod3[3],bsmod3[4],bsmod3[5]);
+
+  n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+	r1 = (i >= nhalf1) ? i-nfft1 : i;
+	r2 = (j >= nhalf2) ? j-nfft2 : j;
+	r3 = (k >= nhalf3) ? k-nfft3 : k;
+  //printf("ijk %i %i %i r1r2r3 %f %f %f \n",i,j,k,r1,r2,r3);
+	h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+	h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+	h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+	hsq = h1*h1 + h2*h2 + h3*h3;
+	term = -pterm * hsq;
+	expterm = 0.0;
+	if (term > -50.0 && hsq != 0.0) {
+	  denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+	  expterm = exp(term) / denom;
+    //printf("bsmod %e %e %e expterm %e \n",bsmod1[i],bsmod2[j],bsmod3[k],expterm);
+	  struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
+	  eterm = 0.5 * felec * expterm * struc2;
+	  vterm = (2.0/hsq) * (1.0-term) * eterm;
+	  vxx += h1*h1*vterm - eterm;
+	  vyy += h2*h2*vterm - eterm;
+	  vzz += h3*h3*vterm - eterm;
+	  vxy += h1*h2*vterm;
+	  vxz += h1*h3*vterm;
+	  vyz += h2*h3*vterm;
+	}
+        gridfft[n] *= expterm;
+        gridfft[n+1] *= expterm;
+	n += 2;
+      }
+    }
+  }
+
+  // save multipole virial for use in polarization computation
+
+  vmsave[0] = vxx;
+  vmsave[1] = vyy;
+  vmsave[2] = vzz;
+  vmsave[3] = vxy;
+  vmsave[4] = vxz;
+  vmsave[5] = vyz;
+
+  // post-convolution operations including backward FFT
+  // gridppost = my portion of 3d grid in brick decomp w/ ghost values
+
+  double ***gridpost = (double ***) m_kspace->post_convolution();
+
+  // get potential
+  
+  fphi_mpole(gridpost,fphi);
+
+  //printf("fphi %e %e %e %e \n",fphi[0][0],fphi[0][1],fphi[0][2],fphi[0][3]);
+
+  for (i = 0; i < nlocal; i++) {
+    for (k = 0; k < 20; k++)
+      fphi[i][k] *= felec;
+  }
+  //printf("fphi elec %e %e %e %e \n",fphi[0][0],fphi[0][1],fphi[0][2],fphi[0][3]);
+
+  // convert field from fractional to Cartesian
+
+  fphi_to_cphi(fphi,cphi);
+
+  // increment the permanent multipole energy and gradient
+
+  e = 0.0;
+  for (i = 0; i < nlocal; i++) {
+    f1 = 0.0;
+    f2 = 0.0;
+    f3 = 0.0;
+    for (k = 0; k < 10; k++) {
+      e += fmp[i][k]*fphi[i][k];
+      f1 += fmp[i][k]*fphi[i][deriv1[k]];
+      f2 += fmp[i][k]*fphi[i][deriv2[k]];
+      f3 += fmp[i][k]*fphi[i][deriv3[k]];
+    }
+    f1 *= nfft1;
+    f2 *= nfft2;
+    f3 *= nfft3;
+    h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;  // matvec?
+    h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
+    h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
+    fmpole[i][0] += h1;
+    fmpole[i][1] += h2;
+    fmpole[i][2] += h3;
+  }
+  empole += 0.5*e;
+  //printf("mpole_force %g %g %g \n", fmpole[0][0], fmpole[0][1], fmpole[0][2]);
+  
+  // augment the permanent multipole virial contributions
+
+  for (i = 0; i < nlocal; i++) {
+    vxx = vxx - cmp[i][1]*cphi[i][1] - 2.0*cmp[i][4]*cphi[i][4] - 
+      cmp[i][7]*cphi[i][7] - cmp[i][8]*cphi[i][8];
+    vxy = vxy - 0.5*(cmp[i][2]*cphi[i][1]+cmp[i][1]*cphi[i][2]) - 
+      (cmp[i][4]+cmp[i][5])*cphi[i][7] - 0.5*cmp[i][7]*(cphi[i][4]+cphi[i][5]) - 
+      0.5*(cmp[i][8]*cphi[i][9]+cmp[i][9]*cphi[i][8]);
+    vxz = vxz - 0.5*(cmp[i][3]*cphi[i][1]+cmp[i][1]*cphi[i][3]) - 
+      (cmp[i][4]+cmp[i][6])*cphi[i][8] - 0.5*cmp[i][8]*(cphi[i][4]+cphi[i][6]) - 
+      0.5*(cmp[i][7]*cphi[i][9]+cmp[i][9]*cphi[i][7]);
+    vyy = vyy - cmp[i][2]*cphi[i][2] - 2.0*cmp[i][5]*cphi[i][5] - 
+      cmp[i][7]*cphi[i][7] - cmp[i][9]*cphi[i][9];
+    vyz = vyz - 0.5*(cmp[i][3]*cphi[i][2]+cmp[i][2]*cphi[i][3]) - 
+      (cmp[i][5]+cmp[i][6])*cphi[i][9] - 0.5*cmp[i][9]*(cphi[i][5]+cphi[i][6]) - 
+      0.5*(cmp[i][7]*cphi[i][8]+cmp[i][8]*cphi[i][7]);
+    vzz = vzz - cmp[i][3]*cphi[i][3] - 2.0*cmp[i][6]*cphi[i][6] - 
+      cmp[i][8]*cphi[i][8] - cmp[i][9]*cphi[i][9];
+  }
+
+  // resolve site torques then increment forces and virial
+
+  for (i = 0; i < nlocal; i++) {
+    tem[0] = cmp[i][3]*cphi[i][2] - cmp[i][2]*cphi[i][3] + 
+      2.0*(cmp[i][6]-cmp[i][5])*cphi[i][9] + 
+      cmp[i][8]*cphi[i][7] + cmp[i][9]*cphi[i][5] - 
+      cmp[i][7]*cphi[i][8] - cmp[i][9]*cphi[i][6];
+    tem[1] = cmp[i][1]*cphi[i][3] - cmp[i][3]*cphi[i][1] + 
+      2.0*(cmp[i][4]-cmp[i][6])*cphi[i][8] + 
+      cmp[i][7]*cphi[i][9] + cmp[i][8]*cphi[i][6] - 
+        cmp[i][8]*cphi[i][4] - cmp[i][9]*cphi[i][7];
+    tem[2] = cmp[i][2]*cphi[i][1] - cmp[i][1]*cphi[i][2] + 
+      2.0*(cmp[i][5]-cmp[i][4])*cphi[i][7] + 
+      cmp[i][7]*cphi[i][4] + cmp[i][9]*cphi[i][8] - 
+      cmp[i][7]*cphi[i][5] - cmp[i][8]*cphi[i][9];
+
+    torque2force(i,tem,fix,fiy,fiz,fmpole);
+
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx += xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vxy += 0.5*(yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+                xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vxz += 0.5*(zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+                xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+    vyy += yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vyz += 0.5*(zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+                yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+    vzz += zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+  }
+  
+  // increment total internal virial tensor components
+
+  virmpole[0] += vxx;
+  virmpole[1] += vyy;
+  virmpole[2] += vzz;
+  virmpole[3] += vxy;
+  virmpole[4] += vxz;
+  virmpole[5] += vyz;
+
+  // free local memory
+
+  memory->destroy(cmp);
+  memory->destroy(fmp);
+  memory->destroy(cphi);
+  memory->destroy(fphi);
+}
+
+/* ----------------------------------------------------------------------
+   damppole generates coefficients for the charge penetration
+   damping function for powers of the interatomic distance
+
+   literature references:
+
+   L. V. Slipchenko and M. S. Gordon, "Electrostatic Energy in the
+   Effective Fragment Potential Method: Theory and Application to
+   the Benzene Dimer", Journal of Computational Chemistry, 28,
+   276-291 (2007)  [Gordon f1 and f2 models]
+
+   J. A. Rackers, Q. Wang, C. Liu, J.-P. Piquemal, P. Ren and
+   J. W. Ponder, "An Optimized Charge Penetration Model for Use with
+   the AMOEBA Force Field", Physical Chemistry Chemical Physics, 19,
+   276-291 (2017)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::damppole(double r, int rorder, double alphai, double alphak,
+                          double *dmpi, double *dmpk, double *dmpik)
+{
+  double termi,termk;
+  double termi2,termk2;
+  double alphai2,alphak2;
+  double eps,diff;
+  double expi,expk;
+  double dampi,dampk;
+  double dampi2,dampi3;
+  double dampi4,dampi5;
+  double dampi6,dampi7;
+  double dampi8;
+  double dampk2,dampk3;
+  double dampk4,dampk5;
+  double dampk6;
+
+  // compute tolerance and exponential damping factors
+
+  eps = 0.001;
+  diff = fabs(alphai-alphak);
+  dampi = alphai * r;
+  dampk = alphak * r;
+  expi = exp(-dampi);
+  expk = exp(-dampk);
+
+  // core-valence charge penetration damping for Gordon f1
+
+  dampi2 = dampi * dampi;
+  dampi3 = dampi * dampi2;
+  dampi4 = dampi2 * dampi2;
+  dampi5 = dampi2 * dampi3;
+  dmpi[0] = 1.0 - (1.0 + 0.5*dampi)*expi;
+  dmpi[2] = 1.0 - (1.0 + dampi + 0.5*dampi2)*expi;
+  dmpi[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0)*expi;
+  dmpi[6] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + dampi4/30.0)*expi;
+  dmpi[8] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+                   4.0*dampi4/105.0 + dampi5/210.0)*expi;
+  if (diff < eps) {
+    dmpk[0] = dmpi[0];
+    dmpk[2] = dmpi[2];
+    dmpk[4] = dmpi[4];
+    dmpk[6] = dmpi[6];
+    dmpk[8] = dmpi[8];
+  } else {
+    dampk2 = dampk * dampk;
+    dampk3 = dampk * dampk2;
+    dampk4 = dampk2 * dampk2;
+    dampk5 = dampk2 * dampk3;
+    dmpk[0] = 1.0 - (1.0 + 0.5*dampk)*expk;
+    dmpk[2] = 1.0 - (1.0 + dampk + 0.5*dampk2)*expk;
+    dmpk[4] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk;
+    dmpk[6] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk;
+    dmpk[8] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + 
+                     4.0*dampk4/105.0 + dampk5/210.0)*expk;
+  }
+
+  // valence-valence charge penetration damping for Gordon f1
+
+  if (diff < eps) {
+    dampi6 = dampi3 * dampi3;
+    dampi7 = dampi3 * dampi4;
+    dmpik[0] = 1.0 - (1.0 + 11.0*dampi/16.0 + 3.0*dampi2/16.0 + 
+                      dampi3/48.0)*expi;
+    dmpik[2] = 1.0 - (1.0 + dampi + 0.5*dampi2 + 
+                      7.0*dampi3/48.0 + dampi4/48.0)*expi;
+    dmpik[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+                      dampi4/24.0 + dampi5/144.0)*expi;
+    dmpik[6] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+                      dampi4/24.0 + dampi5/120.0 + dampi6/720.0)*expi;
+    dmpik[8] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+                      dampi4/24.0 + dampi5/120.0 + dampi6/720.0 + 
+                      dampi7/5040.0)*expi;
+    if (rorder >= 11) {
+      dampi8 = dampi4 * dampi4;
+      dmpik[10] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+                         dampi4/24.0 + dampi5/120.0 + dampi6/720.0 + 
+                         dampi7/5040.0 + dampi8/45360.0)*expi;
+    }
+
+  } else {
+    alphai2 = alphai * alphai;
+    alphak2 = alphak * alphak;
+    termi = alphak2 / (alphak2-alphai2);
+    termk = alphai2 / (alphai2-alphak2);
+    termi2 = termi * termi;
+    termk2 = termk * termk;
+    dmpik[0] = 1.0 - termi2*(1.0 + 2.0*termk + 0.5*dampi)*expi - 
+      termk2*(1.0 + 2.0*termi + 0.5*dampk)*expk;
+    dmpik[2] = 1.0 - termi2*(1.0+dampi+0.5*dampi2)*expi -
+      termk2*(1.0+dampk+0.5*dampk2)*expk -
+      2.0*termi2*termk*(1.0+dampi)*expi -
+      2.0*termk2*termi*(1.0+dampk)*expk;
+    dmpik[4] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0)*expi - 
+      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk - 
+      2.0*termi2*termk*(1.0 + dampi + dampi2/3.0)*expi - 
+      2.0*termk2*termi*(1.0 + dampk + dampk2/3.0)*expk;
+    dmpik[6] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + 
+                             dampi3/6.0 + dampi4/30.0)*expi - 
+      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk - 
+      2.0*termi2*termk*(1.0 + dampi + 2.0*dampi2/5.0 + dampi3/15.0)*expi - 
+      2.0*termk2*termi*(1.0 + dampk + 2.0*dampk2/5.0 + dampk3/15.0)*expk;
+    dmpik[8] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+                             4.0*dampi4/105.0 + dampi5/210.0)*expi - 
+      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + 
+              4.0*dampk4/105.0 + dampk5/210.0)*expk - 
+      2.0*termi2*termk*(1.0 + dampi + 3.0*dampi2/7.0 + 
+                        2.0*dampi3/21.0 + dampi4/105.0)*expi - 
+      2.0*termk2*termi*(1.0 + dampk + 3.0*dampk2/7.0 + 
+                        2.0*dampk3/21.0 + dampk4/105.0)*expk;
+    
+    if (rorder >= 11) {
+      dampi6 = dampi3 * dampi3;
+      dampk6 = dampk3 * dampk3;
+      dmpik[10] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+                                5.0*dampi4/126.0 + 2.0*dampi5/315.0 + 
+                                dampi6/1890.0)*expi - 
+        termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + 5.0*dampk4/126.0 + 
+                2.0*dampk5/315.0 + dampk6/1890.0)*expk - 
+        2.0*termi2*termk*(1.0 + dampi + 4.0*dampi2/9.0 + dampi3/9.0 + 
+                          dampi4/63.0 + dampi5/945.0)*expi - 
+        2.0*termk2*termi*(1.0 + dampk + 4.0*dampk2/9.0 + dampk3/9.0 + 
+                          dampk4/63.0 + dampk5/945.0)*expk;
+    }
+  }
+}
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
new file mode 100644
index 0000000000..1503243220
--- /dev/null
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -0,0 +1,2224 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <cmath>
+#include <cstring>
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "domain.h"
+#include "comm.h"
+#include "neigh_list.h"
+#include "fft3d_wrap.h"
+#include "math_const.h"
+#include "memory.h"
+
+// DEBUG
+
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+enum{FIELD,ZRSD,TORQUE,UFLD};                          // reverse comm
+enum{MUTUAL,OPT,TCG,DIRECT};
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+/* ----------------------------------------------------------------------
+   polar = induced dipole polarization
+   adapted from Tinker epolar1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::polar()
+{
+  int i,j,ii;
+  int ix,iy,iz;
+  double felec,term;
+  double dix,diy,diz;
+  double uix,uiy,uiz;
+  double xd,yd,zd;
+  double xq,yq,zq;
+  double xu,yu,zu;
+  double xup,yup,zup;
+  double xv,yv,zv,vterm;
+  double xufield,yufield,zufield;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double fix[3],fiy[3],fiz[3];
+  double tep[3];
+
+  // set cutoffs, taper coeffs, and PME params
+  
+  if (use_ewald) choose(POLAR_LONG);
+  else choose(POLAR);
+
+  // owned atoms
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  // set the energy unit conversion factor
+
+  felec = electric / am_dielectric;
+
+  // compute the total induced dipole polarization energy
+
+  polar_energy();
+
+  // compute the real space part of the dipole interactions
+
+  if (rspace_flag) polar_real();
+
+  // compute the reciprocal space part of dipole interactions
+
+  if (kspace_flag) polar_kspace();
+
+  // compute the Ewald self-energy torque and virial terms
+
+  term = (4.0/3.0) * felec * pow(aewald,3.0) / MY_PIS;
+
+  for (i = 0; i < nlocal; i++) {
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    uix = 0.5 * (uind[i][0]+uinp[i][0]);
+    uiy = 0.5 * (uind[i][1]+uinp[i][1]);
+    uiz = 0.5 * (uind[i][2]+uinp[i][2]);
+    tep[0] = term * (diy*uiz-diz*uiy);
+    tep[1] = term * (diz*uix-dix*uiz);
+    tep[2] = term * (dix*uiy-diy*uix);
+
+    torque2force(i,tep,fix,fiy,fiz,fpolar);
+
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+                 xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+                 xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+                 yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+
+    virpolar[0] += vxx;
+    virpolar[1] += vyy;
+    virpolar[2] += vzz;
+    virpolar[3] += vxy;
+    virpolar[4] += vxz;
+    virpolar[5] += vyz;
+  }
+
+  // clean up
+  // qfac was allocated in induce
+  
+  if (use_ewald) memory->destroy(qfac);
+}
+
+/* ----------------------------------------------------------------------
+   polar_energy = inducded dipole polarization energy
+   adapted from Tinker epolar1e() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::polar_energy()
+{
+  int i,j,ii,itype;
+  double e,felec,fi,term;
+  double xd,yd,zd;
+  double xu,yu,zu;
+  double dix,diy,diz;
+  double uix,uiy,uiz;
+
+  // owned atoms
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  // set the energy unit conversion factor
+
+  felec = -0.5 * electric / am_dielectric;
+
+  // get polarization energy via induced dipoles times field
+
+  for (i = 0; i < nlocal; i++) {
+    itype = amtype[i];
+    fi = felec / polarity[itype];
+    e = 0.0;
+    for (j = 0; j < 3; j++) 
+      e += fi*uind[i][j]*udirp[i][j];
+    epolar += e;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   polar_real = real-space portion of induced dipole polarization
+   adapted from Tinker epreal1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::polar_real()
+{
+  int i,j,k,m,ii,jj,jextra,itype,jtype,iclass,jclass,igroup,jgroup;
+  int ix,iy,iz;
+  double felec,bfac;
+  double alsq2,alsq2n;
+  double exp2a,ralpha;
+  double damp,expdamp;
+  double pdi,pti,ddi;
+  double pgamma;
+  double temp3,temp5,temp7;
+  double sc3,sc5,sc7;
+  double psc3,psc5,psc7;
+  double dsc3,dsc5,dsc7;
+  double usc3,usc5;
+  double psr3,psr5,psr7;
+  double dsr3,dsr5,dsr7;
+  double usr3,usr5;
+  double rr3core,rr5core;
+  double rr3i,rr5i;
+  double rr7i,rr9i;
+  double rr3k,rr5k;
+  double rr7k,rr9k;
+  double rr5ik,rr7ik;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double r,r2,rr1,rr3;
+  double rr5,rr7,rr9;
+  double ci,dix,diy,diz;
+  double qixx,qixy,qixz;
+  double qiyy,qiyz,qizz;
+  double uix,uiy,uiz;
+  double uixp,uiyp,uizp;
+  double ck,dkx,dky,dkz;
+  double qkxx,qkxy,qkxz;
+  double qkyy,qkyz,qkzz;
+  double ukx,uky,ukz;
+  double ukxp,ukyp,ukzp;
+  double dir,uir,uirp;
+  double dkr,ukr,ukrp;
+  double qix,qiy,qiz,qir;
+  double qkx,qky,qkz,qkr;
+  double corei,corek;
+  double vali,valk;
+  double alphai,alphak;
+  double uirm,ukrm;
+  double uirt,ukrt;
+  double tuir,tukr;
+  double tixx,tiyy,tizz;
+  double tixy,tixz,tiyz;
+  double tkxx,tkyy,tkzz;
+  double tkxy,tkxz,tkyz;
+  double tix3,tiy3,tiz3;
+  double tix5,tiy5,tiz5;
+  double tkx3,tky3,tkz3;
+  double tkx5,tky5,tkz5;
+  double term1,term2,term3;
+  double term4,term5;
+  double term6,term7;
+  double term1core;
+  double term1i,term2i,term3i;
+  double term4i,term5i,term6i;
+  double term7i,term8i;
+  double term1k,term2k,term3k;
+  double term4k,term5k,term6k;
+  double term7k,term8k;
+  double depx,depy,depz;
+  double frcx,frcy,frcz;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double factor_pscale,factor_dscale,factor_uscale,factor_wscale;
+  double rc3[3],rc5[3],rc7[3];
+  double prc3[3],prc5[3],prc7[3];
+  double drc3[3],drc5[3],drc7[3];
+  double urc3[3],urc5[3],tep[3];
+  double fix[3],fiy[3],fiz[3];
+  double uax[3],uay[3],uaz[3];
+  double ubx[3],uby[3],ubz[3];
+  double uaxp[3],uayp[3],uazp[3];
+  double ubxp[3],ubyp[3],ubzp[3];
+  double dmpi[9],dmpk[9];
+  double dmpik[9];
+  double bn[5];
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // owned atoms
+
+  pval = atom->dvector[index_pval];
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  // initialize ufld,dulfd to zero for owned and ghost atoms
+
+  for (i = 0; i < nall; i++)
+    for (j = 0; j < 3; j++)
+      ufld[i][j] = 0.0;
+
+  for (i = 0; i < nall; i++)
+    for (j = 0; j < 6; j++)
+      dufld[i][j] = 0.0;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // set the energy unit conversion factor
+  // NOTE: why 1/2 ?
+  
+  felec = 0.5 * electric / am_dielectric;
+
+  // compute the dipole polarization gradient components
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    igroup = amgroup[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+    ci = rpole[i][0];
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    uix = uind[i][0];
+    uiy = uind[i][1];
+    uiz = uind[i][2];
+    uixp = uinp[i][0];
+    uiyp = uinp[i][1];
+    uizp = uinp[i][2];
+    for (m = 0; m < tcgnab; m++) {
+      uax[m] = uad[m][i][0];
+      uay[m] = uad[m][i][1];
+      uaz[m] = uad[m][i][2];
+      uaxp[m] = uap[m][i][0];
+      uayp[m] = uap[m][i][1];
+      uazp[m] = uap[m][i][2];
+      ubx[m] = ubd[m][i][0];
+      uby[m] = ubd[m][i][1];
+      ubz[m] = ubd[m][i][2];
+      ubxp[m] = ubp[m][i][0];
+      ubyp[m] = ubp[m][i][1];
+      ubzp[m] = ubp[m][i][2];
+    }
+
+    if (amoeba) {
+      pdi = pdamp[itype];
+      pti = thole[itype];
+      ddi = dirdamp[itype];
+    } else if (hippo) {
+      corei = pcore[iclass];
+      alphai = palpha[iclass];
+      vali = pval[i];
+    }
+
+    // evaluate all sites within the cutoff distance
+
+    for (jj = 0; jj < jnum; jj++) {
+      jextra = jlist[jj];
+      j = jextra & NEIGHMASK15;
+
+      xr = x[j][0] - xi;
+      yr = x[j][1] - yi;
+      zr = x[j][2] - zi;
+      r2 = xr*xr + yr*yr + zr*zr;
+      if (r2 > off2) continue; 
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+      jgroup = amgroup[j];
+
+      if (amoeba) {
+	factor_wscale = special_polar_wscale[sbmask15(jextra)];
+	if (igroup == jgroup) {
+	  factor_pscale = special_polar_piscale[sbmask15(jextra)];
+	  factor_dscale = polar_dscale;
+	  factor_uscale = polar_uscale;
+	} else {
+	  factor_pscale = special_polar_pscale[sbmask15(jextra)];
+	  factor_dscale = factor_uscale = 1.0;
+	}
+	
+      } else if (hippo) {
+	factor_wscale = special_polar_wscale[sbmask15(jextra)];
+	if (igroup == jgroup) {
+	  factor_dscale = factor_pscale = special_polar_piscale[sbmask15(jextra)];
+	  factor_uscale = polar_uscale;
+	} else {
+	  factor_dscale = factor_pscale = special_polar_pscale[sbmask15(jextra)];
+	  factor_uscale = 1.0;
+	}
+      }
+
+      r = sqrt(r2);
+      ck = rpole[j][0];
+      dkx = rpole[j][1];
+      dky = rpole[j][2];
+      dkz = rpole[j][3];
+      qkxx = rpole[j][4];
+      qkxy = rpole[j][5];
+      qkxz = rpole[j][6];
+      qkyy = rpole[j][8];
+      qkyz = rpole[j][9];
+      qkzz = rpole[j][12];
+      ukx = uind[j][0];
+      uky = uind[j][1];
+      ukz = uind[j][2];
+      ukxp = uinp[j][0];
+      ukyp = uinp[j][1];
+      ukzp = uinp[j][2];
+
+      // intermediates involving moments and separation distance
+
+      dir = dix*xr + diy*yr + diz*zr;
+      qix = qixx*xr + qixy*yr + qixz*zr;
+      qiy = qixy*xr + qiyy*yr + qiyz*zr;
+      qiz = qixz*xr + qiyz*yr + qizz*zr;
+      qir = qix*xr + qiy*yr + qiz*zr;
+      dkr = dkx*xr + dky*yr + dkz*zr;
+      qkx = qkxx*xr + qkxy*yr + qkxz*zr;
+      qky = qkxy*xr + qkyy*yr + qkyz*zr;
+      qkz = qkxz*xr + qkyz*yr + qkzz*zr;
+      qkr = qkx*xr + qky*yr + qkz*zr;
+      uir = uix*xr + uiy*yr + uiz*zr;
+      uirp = uixp*xr + uiyp*yr + uizp*zr;
+      ukr = ukx*xr + uky*yr + ukz*zr;
+      ukrp = ukxp*xr + ukyp*yr + ukzp*zr;
+
+      // get reciprocal distance terms for this interaction
+
+      rr1 = felec / r;
+      rr3 = rr1 / r2;
+      rr5 = 3.0 * rr3 / r2;
+      rr7 = 5.0 * rr5 / r2;
+      rr9 = 7.0 * rr7 / r2;
+
+      // calculate the real space Ewald error function terms
+
+      ralpha = aewald * r;
+      bn[0] = erfc(ralpha) / r;
+      alsq2 = 2.0 * aewald*aewald;
+      alsq2n = 0.0;
+      if (aewald > 0.0) alsq2n = 1.0 / (MY_PIS*aewald);
+      exp2a = exp(-ralpha*ralpha);
+
+      for (m = 1; m <= 4; m++) {
+        bfac = (double) (m+m-1);
+        alsq2n = alsq2 * alsq2n;
+        bn[m] = (bfac*bn[m-1]+alsq2n*exp2a) / r2;
+      }
+      for (m = 0; m < 5; m++) bn[m] *= felec;
+
+      // apply Thole polarization damping to scale factors
+
+      sc3 = 1.0;
+      sc5 = 1.0;
+      sc7 = 1.0;
+      for (k = 0; k < 3; k++) {
+        rc3[k] = 0.0;
+        rc5[k] = 0.0;
+        rc7[k] = 0.0;
+      }
+
+      // apply Thole polarization damping to scale factors
+
+      if (amoeba) {
+        damp = pdi * pdamp[jtype];
+        if (damp != 0.0) {
+          pgamma = MIN(pti,thole[jtype]);
+          damp = pgamma * pow(r/damp,3.0);
+          if (damp < 50.0) {
+            expdamp = exp(-damp);
+            sc3 = 1.0 - expdamp;
+            sc5 = 1.0 - (1.0+damp)*expdamp;
+            sc7 = 1.0 - (1.0+damp+0.6*damp*damp) * expdamp;
+            temp3 = 3.0 * damp * expdamp / r2;
+            temp5 = damp;
+            temp7 = -0.2 + 0.6*damp;
+            rc3[0] = xr * temp3;
+            rc3[1] = yr * temp3;
+            rc3[2] = zr * temp3;
+            rc5[0] = rc3[0] * temp5;
+            rc5[1] = rc3[1] * temp5;
+            rc5[2] = rc3[2] * temp5;
+            rc7[0] = rc5[0] * temp7;
+            rc7[1] = rc5[1] * temp7;
+            rc7[2] = rc5[2] * temp7;
+          }
+
+          psc3 = 1.0 - sc3*factor_pscale;
+          psc5 = 1.0 - sc5*factor_pscale;
+          psc7 = 1.0 - sc7*factor_pscale;
+          dsc3 = 1.0 - sc3*factor_dscale;
+          dsc5 = 1.0 - sc5*factor_dscale;
+          dsc7 = 1.0 - sc7*factor_dscale;
+          usc3 = 1.0 - sc3*factor_uscale;
+          usc5 = 1.0 - sc5*factor_uscale;
+          psr3 = bn[1] - psc3*rr3;
+          psr5 = bn[2] - psc5*rr5;
+          psr7 = bn[3] - psc7*rr7;
+          dsr3 = bn[1] - dsc3*rr3;
+          dsr5 = bn[2] - dsc5*rr5;
+          dsr7 = bn[3] - dsc7*rr7;
+          usr3 = bn[1] - usc3*rr3;
+          usr5 = bn[2] - usc5*rr5;
+          for (k = 0; k < 3; k++) {
+            prc3[k] = rc3[k] * factor_pscale;
+            prc5[k] = rc5[k] * factor_pscale;
+            prc7[k] = rc7[k] * factor_pscale;
+            drc3[k] = rc3[k] * factor_dscale;
+            drc5[k] = rc5[k] * factor_dscale;
+            drc7[k] = rc7[k] * factor_dscale;
+            urc3[k] = rc3[k] * factor_uscale;
+            urc5[k] = rc5[k] * factor_uscale;
+          }
+        }
+
+      // apply charge penetration damping to scale factors
+
+      } else if (hippo) {
+        corek = pcore[jclass];
+        alphak = palpha[jclass];
+        valk = pval[j];
+        damppole(r,9,alphai,alphak,dmpi,dmpk,dmpik);
+        rr3core = bn[1] - (1.0-factor_dscale)*rr3;
+        rr5core = bn[2] - (1.0-factor_dscale)*rr5;
+        rr3i = bn[1] - (1.0-factor_dscale*dmpi[2])*rr3;
+        rr5i = bn[2] - (1.0-factor_dscale*dmpi[4])*rr5;
+        rr7i = bn[3] - (1.0-factor_dscale*dmpi[6])*rr7;
+        rr9i = bn[4] - (1.0-factor_dscale*dmpi[8])*rr9;
+        rr3k = bn[1] - (1.0-factor_dscale*dmpk[2])*rr3;
+        rr5k = bn[2] - (1.0-factor_dscale*dmpk[4])*rr5;
+        rr7k = bn[3] - (1.0-factor_dscale*dmpk[6])*rr7;
+        rr9k = bn[4] - (1.0-factor_dscale*dmpk[8])*rr9;
+        rr5ik = bn[2] - (1.0-factor_wscale*dmpik[4])*rr5;
+        rr7ik = bn[3] - (1.0-factor_wscale*dmpik[6])*rr7;
+      }
+
+      // get the induced dipole field used for dipole torques
+
+      if (amoeba) {
+        tix3 = psr3*ukx + dsr3*ukxp;
+        tiy3 = psr3*uky + dsr3*ukyp;
+        tiz3 = psr3*ukz + dsr3*ukzp;
+        tkx3 = psr3*uix + dsr3*uixp;
+        tky3 = psr3*uiy + dsr3*uiyp;
+        tkz3 = psr3*uiz + dsr3*uizp;
+        tuir = -psr5*ukr - dsr5*ukrp;
+        tukr = -psr5*uir - dsr5*uirp;
+      } else if (hippo) {
+        tix3 = 2.0*rr3i*ukx;
+        tiy3 = 2.0*rr3i*uky;
+        tiz3 = 2.0*rr3i*ukz;
+        tkx3 = 2.0*rr3k*uix;
+        tky3 = 2.0*rr3k*uiy;
+        tkz3 = 2.0*rr3k*uiz;
+        tuir = -2.0*rr5i*ukr;
+        tukr = -2.0*rr5k*uir;
+      }
+
+      ufld[i][0] += tix3 + xr*tuir;
+      ufld[i][1] += tiy3 + yr*tuir;
+      ufld[i][2] += tiz3 + zr*tuir;
+      ufld[j][0] += tkx3 + xr*tukr;
+      ufld[j][1] += tky3 + yr*tukr;
+      ufld[j][2] += tkz3 + zr*tukr;
+      
+      // get induced dipole field gradient used for quadrupole torques
+      
+      if (amoeba) {
+        tix5 = 2.0 * (psr5*ukx+dsr5*ukxp);
+        tiy5 = 2.0 * (psr5*uky+dsr5*ukyp);
+        tiz5 = 2.0 * (psr5*ukz+dsr5*ukzp);
+        tkx5 = 2.0 * (psr5*uix+dsr5*uixp);
+        tky5 = 2.0 * (psr5*uiy+dsr5*uiyp);
+        tkz5 = 2.0 * (psr5*uiz+dsr5*uizp);
+        tuir = -psr7*ukr - dsr7*ukrp;
+        tukr = -psr7*uir - dsr7*uirp;
+
+      } else if (hippo) {
+        tix5 = 4.0 * (rr5i*ukx);
+        tiy5 = 4.0 * (rr5i*uky);
+        tiz5 = 4.0 * (rr5i*ukz);
+        tkx5 = 4.0 * (rr5k*uix);
+        tky5 = 4.0 * (rr5k*uiy);
+        tkz5 = 4.0 * (rr5k*uiz);
+        tuir = -2.0*rr7i*ukr;
+        tukr = -2.0*rr7k*uir;
+      }
+
+      dufld[i][0] += xr*tix5 + xr*xr*tuir;
+      dufld[i][1] += xr*tiy5 + yr*tix5 + 2.0*xr*yr*tuir;
+      dufld[i][2] += yr*tiy5 + yr*yr*tuir;
+      dufld[i][3] += xr*tiz5 + zr*tix5 + 2.0*xr*zr*tuir;
+      dufld[i][4] += yr*tiz5 + zr*tiy5 + 2.0*yr*zr*tuir;
+      dufld[i][5] += zr*tiz5 + zr*zr*tuir;
+
+      dufld[j][0] -= xr*tkx5 + xr*xr*tukr;
+      dufld[j][1] -= xr*tky5 + yr*tkx5 + 2.0*xr*yr*tukr;
+      dufld[j][2] -= yr*tky5 + yr*yr*tukr;
+      dufld[j][3] -= xr*tkz5 + zr*tkx5 + 2.0*xr*zr*tukr;
+      dufld[j][4] -= yr*tkz5 + zr*tky5 + 2.0*yr*zr*tukr;
+      dufld[j][5] -= zr*tkz5 + zr*zr*tukr;
+
+      // get the dEd/dR terms used for direct polarization force
+      
+      if (amoeba) {
+        term1 = bn[2] - dsc3*rr5;
+        term2 = bn[3] - dsc5*rr7;
+        term3 = -dsr3 + term1*xr*xr - rr3*xr*drc3[0];
+        term4 = rr3*drc3[0] - term1*xr - dsr5*xr;
+        term5 = term2*xr*xr - dsr5 - rr5*xr*drc5[0];
+        term6 = (bn[4]-dsc7*rr9)*xr*xr - bn[3] - rr7*xr*drc7[0];
+        term7 = rr5*drc5[0] - 2.0*bn[3]*xr + (dsc5+1.5*dsc7)*rr7*xr;
+        tixx = ci*term3 + dix*term4 + dir*term5 +
+	  2.0*dsr5*qixx + (qiy*yr+qiz*zr)*dsc7*rr7 + 2.0*qix*term7 + qir*term6;
+        tkxx = ck*term3 - dkx*term4 - dkr*term5 +
+	  2.0*dsr5*qkxx + (qky*yr+qkz*zr)*dsc7*rr7 + 2.0*qkx*term7 + qkr*term6;
+        term3 = -dsr3 + term1*yr*yr - rr3*yr*drc3[1];
+        term4 = rr3*drc3[1] - term1*yr - dsr5*yr;
+        term5 = term2*yr*yr - dsr5 - rr5*yr*drc5[1];
+        term6 = (bn[4]-dsc7*rr9)*yr*yr - bn[3] - rr7*yr*drc7[1];
+        term7 = rr5*drc5[1] - 2.0*bn[3]*yr + (dsc5+1.5*dsc7)*rr7*yr;
+        tiyy = ci*term3 + diy*term4 + dir*term5 +
+	  2.0*dsr5*qiyy + (qix*xr+qiz*zr)*dsc7*rr7 + 2.0*qiy*term7 + qir*term6;
+        tkyy = ck*term3 - dky*term4 - dkr*term5 +
+	  2.0*dsr5*qkyy + (qkx*xr+qkz*zr)*dsc7*rr7 + 2.0*qky*term7 + qkr*term6;
+        term3 = -dsr3 + term1*zr*zr - rr3*zr*drc3[2];
+        term4 = rr3*drc3[2] - term1*zr - dsr5*zr;
+        term5 = term2*zr*zr - dsr5 - rr5*zr*drc5[2];
+        term6 = (bn[4]-dsc7*rr9)*zr*zr - bn[3] - rr7*zr*drc7[2];
+        term7 = rr5*drc5[2] - 2.0*bn[3]*zr + (dsc5+1.5*dsc7)*rr7*zr;
+        tizz = ci*term3 + diz*term4 + dir*term5 +
+	  2.0*dsr5*qizz + (qix*xr+qiy*yr)*dsc7*rr7 + 2.0*qiz*term7 + qir*term6;
+        tkzz = ck*term3 - dkz*term4 - dkr*term5 +
+	  2.0*dsr5*qkzz + (qkx*xr+qky*yr)*dsc7*rr7 + 2.0*qkz*term7 + qkr*term6;
+        term3 = term1*xr*yr - rr3*yr*drc3[0];
+        term4 = rr3*drc3[0] - term1*xr;
+        term5 = term2*xr*yr - rr5*yr*drc5[0];
+        term6 = (bn[4]-dsc7*rr9)*xr*yr - rr7*yr*drc7[0];
+        term7 = rr5*drc5[0] - term2*xr;
+        tixy = ci*term3 - dsr5*dix*yr + diy*term4 + dir*term5 +
+	  2.0*dsr5*qixy - 2.0*dsr7*yr*qix + 2.0*qiy*term7 + qir*term6;
+        tkxy = ck*term3 + dsr5*dkx*yr - dky*term4 - dkr*term5 +
+	  2.0*dsr5*qkxy - 2.0*dsr7*yr*qkx + 2.0*qky*term7 + qkr*term6;
+        term3 = term1*xr*zr - rr3*zr*drc3[0];
+        term5 = term2*xr*zr - rr5*zr*drc5[0];
+        term6 = (bn[4]-dsc7*rr9)*xr*zr - rr7*zr*drc7[0];
+        tixz = ci*term3 - dsr5*dix*zr + diz*term4 + dir*term5 +
+	  2.0*dsr5*qixz - 2.0*dsr7*zr*qix + 2.0*qiz*term7 + qir*term6;
+        tkxz = ck*term3 + dsr5*dkx*zr - dkz*term4 - dkr*term5 +
+	  2.0*dsr5*qkxz - 2.0*dsr7*zr*qkx + 2.0*qkz*term7 + qkr*term6;
+        term3 = term1*yr*zr - rr3*zr*drc3[1];
+        term4 = rr3*drc3[1] - term1*yr;
+        term5 = term2*yr*zr - rr5*zr*drc5[1];
+        term6 = (bn[4]-dsc7*rr9)*yr*zr - rr7*zr*drc7[1];
+        term7 = rr5*drc5[1] - term2*yr;
+        tiyz = ci*term3 - dsr5*diy*zr + diz*term4 + dir*term5 +
+	  2.0*dsr5*qiyz - 2.0*dsr7*zr*qiy + 2.0*qiz*term7 + qir*term6;
+        tkyz = ck*term3 + dsr5*dky*zr - dkz*term4 - dkr*term5 +
+	  2.0*dsr5*qkyz - 2.0*dsr7*zr*qky + 2.0*qkz*term7 + qkr*term6;
+        depx = tixx*ukxp + tixy*ukyp + tixz*ukzp - tkxx*uixp - tkxy*uiyp - tkxz*uizp;
+        depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp - tkxy*uixp - tkyy*uiyp - tkyz*uizp;
+        depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp - tkxz*uixp - tkyz*uiyp - tkzz*uizp;
+        frcx = depx;
+        frcy = depy;
+        frcz = depz;
+        
+        // get the dEp/dR terms used for direct polarization force
+        
+        term1 = bn[2] - psc3*rr5;
+        term2 = bn[3] - psc5*rr7;
+        term3 = -psr3 + term1*xr*xr - rr3*xr*prc3[0];
+        term4 = rr3*prc3[0] - term1*xr - psr5*xr;
+        term5 = term2*xr*xr - psr5 - rr5*xr*prc5[0];
+        term6 = (bn[4]-psc7*rr9)*xr*xr - bn[3] - rr7*xr*prc7[0];
+        term7 = rr5*prc5[0] - 2.0*bn[3]*xr + (psc5+1.5*psc7)*rr7*xr;
+        tixx = ci*term3 + dix*term4 + dir*term5 +
+	  2.0*psr5*qixx + (qiy*yr+qiz*zr)*psc7*rr7 + 2.0*qix*term7 + qir*term6;
+        tkxx = ck*term3 - dkx*term4 - dkr*term5 +
+	  2.0*psr5*qkxx + (qky*yr+qkz*zr)*psc7*rr7 + 2.0*qkx*term7 + qkr*term6;
+        term3 = -psr3 + term1*yr*yr - rr3*yr*prc3[1];
+        term4 = rr3*prc3[1] - term1*yr - psr5*yr;
+        term5 = term2*yr*yr - psr5 - rr5*yr*prc5[1];
+        term6 = (bn[4]-psc7*rr9)*yr*yr - bn[3] - rr7*yr*prc7[1];
+        term7 = rr5*prc5[1] - 2.0*bn[3]*yr + (psc5+1.5*psc7)*rr7*yr;
+        tiyy = ci*term3 + diy*term4 + dir*term5 +
+	  2.0*psr5*qiyy + (qix*xr+qiz*zr)*psc7*rr7 + 2.0*qiy*term7 + qir*term6;
+        tkyy = ck*term3 - dky*term4 - dkr*term5 +
+	  2.0*psr5*qkyy + (qkx*xr+qkz*zr)*psc7*rr7 + 2.0*qky*term7 + qkr*term6;
+        term3 = -psr3 + term1*zr*zr - rr3*zr*prc3[2];
+        term4 = rr3*prc3[2] - term1*zr - psr5*zr;
+        term5 = term2*zr*zr - psr5 - rr5*zr*prc5[2];
+        term6 = (bn[4]-psc7*rr9)*zr*zr - bn[3] - rr7*zr*prc7[2];
+        term7 = rr5*prc5[2] - 2.0*bn[3]*zr + (psc5+1.5*psc7)*rr7*zr;
+        tizz = ci*term3 + diz*term4 + dir*term5 +
+	  2.0*psr5*qizz + (qix*xr+qiy*yr)*psc7*rr7 + 2.0*qiz*term7 + qir*term6;
+        tkzz = ck*term3 - dkz*term4 - dkr*term5 +
+	  2.0*psr5*qkzz + (qkx*xr+qky*yr)*psc7*rr7 + 2.0*qkz*term7 + qkr*term6;
+        term3 = term1*xr*yr - rr3*yr*prc3[0];
+        term4 = rr3*prc3[0] - term1*xr;
+        term5 = term2*xr*yr - rr5*yr*prc5[0];
+        term6 = (bn[4]-psc7*rr9)*xr*yr - rr7*yr*prc7[0];
+        term7 = rr5*prc5[0] - term2*xr;
+        tixy = ci*term3 - psr5*dix*yr + diy*term4 + dir*term5 +
+	  2.0*psr5*qixy - 2.0*psr7*yr*qix + 2.0*qiy*term7 + qir*term6;
+        tkxy = ck*term3 + psr5*dkx*yr - dky*term4 - dkr*term5 +
+	  2.0*psr5*qkxy - 2.0*psr7*yr*qkx + 2.0*qky*term7 + qkr*term6;
+        term3 = term1*xr*zr - rr3*zr*prc3[0];
+        term5 = term2*xr*zr - rr5*zr*prc5[0];
+        term6 = (bn[4]-psc7*rr9)*xr*zr - rr7*zr*prc7[0];
+        tixz = ci*term3 - psr5*dix*zr + diz*term4 + dir*term5 +
+	  2.0*psr5*qixz - 2.0*psr7*zr*qix + 2.0*qiz*term7 + qir*term6;
+        tkxz = ck*term3 + psr5*dkx*zr - dkz*term4 - dkr*term5 +
+	  2.0*psr5*qkxz - 2.0*psr7*zr*qkx + 2.0*qkz*term7 + qkr*term6;
+        term3 = term1*yr*zr - rr3*zr*prc3[1];
+        term4 = rr3*prc3[1] - term1*yr;
+        term5 = term2*yr*zr - rr5*zr*prc5[1];
+        term6 = (bn[4]-psc7*rr9)*yr*zr - rr7*zr*prc7[1];
+        term7 = rr5*prc5[1] - term2*yr;
+        tiyz = ci*term3 - psr5*diy*zr + diz*term4 + dir*term5 +
+	  2.0*psr5*qiyz - 2.0*psr7*zr*qiy + 2.0*qiz*term7 + qir*term6;
+        tkyz = ck*term3 + psr5*dky*zr - dkz*term4 - dkr*term5 +
+	  2.0*psr5*qkyz - 2.0*psr7*zr*qky + 2.0*qkz*term7 + qkr*term6;
+        depx = tixx*ukx + tixy*uky + tixz*ukz - tkxx*uix - tkxy*uiy - tkxz*uiz;
+        depy = tixy*ukx + tiyy*uky + tiyz*ukz - tkxy*uix - tkyy*uiy - tkyz*uiz;
+        depz = tixz*ukx + tiyz*uky + tizz*ukz - tkxz*uix - tkyz*uiy - tkzz*uiz;
+        frcx = frcx + depx;
+        frcy = frcy + depy;
+        frcz = frcz + depz;
+
+      // get the field gradient for direct polarization force
+        
+      } else if (hippo) {
+        term1i = rr3i - rr5i*xr*xr;
+        term1core = rr3core - rr5core*xr*xr;
+        term2i = 2.0*rr5i*xr ;
+        term3i = rr7i*xr*xr - rr5i;
+        term4i = 2.0*rr5i;
+        term5i = 5.0*rr7i*xr;
+        term6i = rr9i*xr*xr;
+        term1k = rr3k - rr5k*xr*xr;
+        term2k = 2.0*rr5k*xr;
+        term3k = rr7k*xr*xr - rr5k;
+        term4k = 2.0*rr5k;
+        term5k = 5.0*rr7k*xr;
+        term6k = rr9k*xr*xr;
+        tixx = vali*term1i + corei*term1core + dix*term2i - dir*term3i -
+	  qixx*term4i + qix*term5i - qir*term6i + (qiy*yr+qiz*zr)*rr7i;
+        tkxx = valk*term1k + corek*term1core - dkx*term2k + dkr*term3k -
+	  qkxx*term4k + qkx*term5k - qkr*term6k + (qky*yr+qkz*zr)*rr7k;
+        term1i = rr3i - rr5i*yr*yr;
+        term1core = rr3core - rr5core*yr*yr;
+        term2i = 2.0*rr5i*yr;
+        term3i = rr7i*yr*yr - rr5i;
+        term4i = 2.0*rr5i;
+        term5i = 5.0*rr7i*yr;
+        term6i = rr9i*yr*yr;
+        term1k = rr3k - rr5k*yr*yr;
+        term2k = 2.0*rr5k*yr;
+        term3k = rr7k*yr*yr - rr5k;
+        term4k = 2.0*rr5k;
+        term5k = 5.0*rr7k*yr;
+        term6k = rr9k*yr*yr;
+        tiyy = vali*term1i + corei*term1core + diy*term2i - dir*term3i -
+	  qiyy*term4i + qiy*term5i - qir*term6i + (qix*xr+qiz*zr)*rr7i;
+        tkyy = valk*term1k + corek*term1core - dky*term2k + dkr*term3k -
+	  qkyy*term4k + qky*term5k - qkr*term6k + (qkx*xr+qkz*zr)*rr7k;
+        term1i = rr3i - rr5i*zr*zr;
+        term1core = rr3core - rr5core*zr*zr;
+        term2i = 2.0*rr5i*zr;
+        term3i = rr7i*zr*zr - rr5i;
+        term4i = 2.0*rr5i;
+        term5i = 5.0*rr7i*zr;
+        term6i = rr9i*zr*zr;
+        term1k = rr3k - rr5k*zr*zr;
+        term2k = 2.0*rr5k*zr;
+        term3k = rr7k*zr*zr - rr5k;
+        term4k = 2.0*rr5k;
+        term5k = 5.0*rr7k*zr;
+        term6k = rr9k*zr*zr;
+        tizz = vali*term1i + corei*term1core + diz*term2i - dir*term3i -
+	  qizz*term4i + qiz*term5i - qir*term6i + (qix*xr+qiy*yr)*rr7i;
+        tkzz = valk*term1k + corek*term1core - dkz*term2k + dkr*term3k -
+	  qkzz*term4k + qkz*term5k - qkr*term6k + (qkx*xr+qky*yr)*rr7k;
+        term2i = rr5i*xr ;
+        term1i = yr * term2i;
+        term1core = rr5core*xr*yr;
+        term3i = rr5i*yr;
+        term4i = yr * (rr7i*xr);
+        term5i = 2.0*rr5i;
+        term6i = 2.0*rr7i*xr;
+        term7i = 2.0*rr7i*yr;
+        term8i = yr*rr9i*xr;
+        term2k = rr5k*xr;
+        term1k = yr * term2k;
+        term3k = rr5k*yr;
+        term4k = yr * (rr7k*xr);
+        term5k = 2.0*rr5k;
+        term6k = 2.0*rr7k*xr;
+        term7k = 2.0*rr7k*yr;
+        term8k = yr*rr9k*xr;
+        tixy = -vali*term1i - corei*term1core + diy*term2i + dix*term3i -
+	  dir*term4i - qixy*term5i + qiy*term6i + qix*term7i - qir*term8i;
+        tkxy = -valk*term1k - corek*term1core - dky*term2k - dkx*term3k +
+	  dkr*term4k - qkxy*term5k + qky*term6k + qkx*term7k - qkr*term8k;
+        term2i = rr5i*xr;
+        term1i = zr * term2i;
+        term1core = rr5core*xr*zr;
+        term3i = rr5i*zr;
+        term4i = zr * (rr7i*xr);
+        term5i = 2.0*rr5i;
+        term6i = 2.0*rr7i*xr;
+        term7i = 2.0*rr7i*zr;
+        term8i = zr*rr9i*xr;
+        term2k = rr5k*xr;
+        term1k = zr * term2k;
+        term3k = rr5k*zr;
+        term4k = zr * (rr7k*xr);
+        term5k = 2.0*rr5k;
+        term6k = 2.0*rr7k*xr;
+        term7k = 2.0*rr7k*zr;
+        term8k = zr*rr9k*xr;
+        tixz = -vali*term1i - corei*term1core + diz*term2i + dix*term3i -
+	  dir*term4i - qixz*term5i + qiz*term6i + qix*term7i - qir*term8i;
+        tkxz = -valk*term1k - corek*term1core - dkz*term2k - dkx*term3k +
+	  dkr*term4k - qkxz*term5k + qkz*term6k + qkx*term7k - qkr*term8k;
+        term2i = rr5i*yr;
+        term1i = zr * term2i;
+        term1core = rr5core*yr*zr;
+        term3i = rr5i*zr;
+        term4i = zr * (rr7i*yr);
+        term5i = 2.0*rr5i;
+        term6i = 2.0*rr7i*yr;
+        term7i = 2.0*rr7i*zr;
+        term8i = zr*rr9i*yr;
+        term2k = rr5k*yr;
+        term1k = zr * term2k;
+        term3k = rr5k*zr;
+        term4k = zr * (rr7k*yr);
+        term5k = 2.0*rr5k;
+        term6k = 2.0*rr7k*yr;
+        term7k = 2.0*rr7k*zr;
+        term8k = zr*rr9k*yr;
+        tiyz = -vali*term1i - corei*term1core + diz*term2i + diy*term3i -
+	  dir*term4i - qiyz*term5i + qiz*term6i + qiy*term7i - qir*term8i;
+        tkyz = -valk*term1k - corek*term1core - dkz*term2k - dky*term3k +
+	  dkr*term4k - qkyz*term5k + qkz*term6k + qky*term7k - qkr*term8k;
+        depx = tixx*ukx + tixy*uky + tixz*ukz - tkxx*uix - tkxy*uiy - tkxz*uiz;
+        depy = tixy*ukx + tiyy*uky + tiyz*ukz - tkxy*uix - tkyy*uiy - tkyz*uiz;
+        depz = tixz*ukx + tiyz*uky + tizz*ukz - tkxz*uix - tkyz*uiy - tkzz*uiz;
+        frcx = -2.0 * depx;
+        frcy = -2.0 * depy;
+        frcz = -2.0 * depz;
+      }
+
+      // get the dtau/dr terms used for mutual polarization force
+      
+      if (poltyp == MUTUAL && amoeba) {
+        term1 = bn[2] - usc3*rr5;
+        term2 = bn[3] - usc5*rr7;
+        term3 = usr5 + term1;
+        term4 = rr3 * factor_uscale;
+        term5 = -xr*term3 + rc3[0]*term4;
+        term6 = -usr5 + xr*xr*term2 - rr5*xr*urc5[0];
+        tixx = uix*term5 + uir*term6;
+        tkxx = ukx*term5 + ukr*term6;
+        term5 = -yr*term3 + rc3[1]*term4;
+        term6 = -usr5 + yr*yr*term2 - rr5*yr*urc5[1];
+        tiyy = uiy*term5 + uir*term6;
+        tkyy = uky*term5 + ukr*term6;
+        term5 = -zr*term3 + rc3[2]*term4;
+        term6 = -usr5 + zr*zr*term2 - rr5*zr*urc5[2];
+        tizz = uiz*term5 + uir*term6;
+        tkzz = ukz*term5 + ukr*term6;
+        term4 = -usr5 * yr;
+        term5 = -xr*term1 + rr3*urc3[0];
+        term6 = xr*yr*term2 - rr5*yr*urc5[0];
+        tixy = uix*term4 + uiy*term5 + uir*term6;
+        tkxy = ukx*term4 + uky*term5 + ukr*term6;
+        term4 = -usr5 * zr;
+        term6 = xr*zr*term2 - rr5*zr*urc5[0];
+        tixz = uix*term4 + uiz*term5 + uir*term6;
+        tkxz = ukx*term4 + ukz*term5 + ukr*term6;
+        term5 = -yr*term1 + rr3*urc3[1];
+        term6 = yr*zr*term2 - rr5*zr*urc5[1];
+        tiyz = uiy*term4 + uiz*term5 + uir*term6;
+        tkyz = uky*term4 + ukz*term5 + ukr*term6;
+        depx = tixx*ukxp + tixy*ukyp + tixz*ukzp
+          + tkxx*uixp + tkxy*uiyp + tkxz*uizp;
+        depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp
+          + tkxy*uixp + tkyy*uiyp + tkyz*uizp;
+        depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp
+          + tkxz*uixp + tkyz*uiyp + tkzz*uizp;
+        frcx = frcx + depx;
+        frcy = frcy + depy;
+        frcz = frcz + depz;
+        
+      // get the dtau/dr terms used for mutual polarization force
+        
+      } else if (poltyp == MUTUAL && hippo) {
+        term1 = 2.0 * rr5ik;
+        term2 = term1*xr;
+        term3 = rr5ik - rr7ik*xr*xr;
+        tixx = uix*term2 + uir*term3;
+        tkxx = ukx*term2 + ukr*term3;
+        term2 = term1*yr;
+        term3 = rr5ik - rr7ik*yr*yr;
+        tiyy = uiy*term2 + uir*term3;
+        tkyy = uky*term2 + ukr*term3;
+        term2 = term1*zr;
+        term3 = rr5ik - rr7ik*zr*zr;
+        tizz = uiz*term2 + uir*term3;
+        tkzz = ukz*term2 + ukr*term3;
+        term1 = rr5ik*yr;
+        term2 = rr5ik*xr;
+        term3 = yr * (rr7ik*xr);
+        tixy = uix*term1 + uiy*term2 - uir*term3;
+        tkxy = ukx*term1 + uky*term2 - ukr*term3;
+        term1 = rr5ik * zr;
+        term3 = zr * (rr7ik*xr);
+        tixz = uix*term1 + uiz*term2 - uir*term3;
+        tkxz = ukx*term1 + ukz*term2 - ukr*term3;
+        term2 = rr5ik*yr;
+        term3 = zr * (rr7ik*yr);
+        tiyz = uiy*term1 + uiz*term2 - uir*term3;
+        tkyz = uky*term1 + ukz*term2 - ukr*term3;
+        depx = tixx*ukxp + tixy*ukyp + tixz*ukzp + tkxx*uixp + tkxy*uiyp + tkxz*uizp;
+        depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp + tkxy*uixp + tkyy*uiyp + tkyz*uizp;
+        depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp + tkxz*uixp + tkyz*uiyp + tkzz*uizp;
+        frcx = frcx - depx;
+        frcy = frcy - depy;
+        frcz = frcz - depz;
+
+      // get the dtau/dr terms used for OPT polarization force
+        
+      } else if (poltyp == OPT && amoeba) {
+        for (k = 0; k < optorder; k++) {
+          uirm = uopt[i][k][0]*xr + uopt[i][k][1]*yr + uopt[i][k][2]*zr;
+          for (m = 0; m < optorder-k; m++) {
+            ukrm = uopt[j][m][0]*xr + uopt[j][m][1]*yr + uopt[j][m][2]*zr;
+            term1 = bn[2] - usc3*rr5;
+            term2 = bn[3] - usc5*rr7;
+            term3 = usr5 + term1;
+            term4 = rr3 * factor_uscale;
+            term5 = -xr*term3 + rc3[0]*term4;
+            term6 = -usr5 + xr*xr*term2 - rr5*xr*urc5[0];
+            tixx = uopt[i][k][0]*term5 + uirm*term6;
+            tkxx = uopt[j][m][0]*term5 + ukrm*term6;
+            term5 = -yr*term3 + rc3[1]*term4;
+            term6 = -usr5 + yr*yr*term2 - rr5*yr*urc5[1];
+            tiyy = uopt[i][k][1]*term5 + uirm*term6;
+            tkyy = uopt[j][m][1]*term5 + ukrm*term6;
+            term5 = -zr*term3 + rc3[2]*term4;
+            term6 = -usr5 + zr*zr*term2 - rr5*zr*urc5[2];
+            tizz = uopt[i][k][2]*term5 + uirm*term6;
+            tkzz = uopt[j][m][2]*term5 + ukrm*term6;
+            term4 = -usr5 * yr;
+            term5 = -xr*term1 + rr3*urc3[0];
+            term6 = xr*yr*term2 - rr5*yr*urc5[0];
+            tixy = uopt[i][k][0]*term4 + uopt[i][k][1]*term5 + uirm*term6;
+            tkxy = uopt[j][m][0]*term4 + uopt[j][m][1]*term5 + ukrm*term6;
+            term4 = -usr5 * zr;
+            term6 = xr*zr*term2 - rr5*zr*urc5[0];
+            tixz = uopt[i][k][0]*term4 + uopt[i][k][2]*term5 + uirm*term6;
+            tkxz = uopt[j][m][0]*term4 + uopt[j][m][2]*term5 + ukrm*term6;
+            term5 = -yr*term1 + rr3*urc3[1];
+            term6 = yr*zr*term2 - rr5*zr*urc5[1];
+            tiyz = uopt[i][k][1]*term4 + uopt[i][k][2]*term5 + uirm*term6;
+            tkyz = uopt[j][m][1]*term4 + uopt[j][m][2]*term5 + ukrm*term6;
+            depx = tixx*uoptp[j][m][0] + tkxx*uoptp[i][k][0] + tixy*uoptp[j][m][1] +
+	      tkxy*uoptp[i][k][1] + tixz*uoptp[j][m][2] + tkxz*uoptp[i][k][2];
+            depy = tixy*uoptp[j][m][0] + tkxy*uoptp[i][k][0] + tiyy*uoptp[j][m][1] +
+	      tkyy*uoptp[i][k][1] + tiyz*uoptp[j][m][2] + tkyz*uoptp[i][k][2];
+            depz = tixz*uoptp[j][m][0] + tkxz*uoptp[i][k][0] + tiyz*uoptp[j][m][1] +
+	      tkyz*uoptp[i][k][1] + tizz*uoptp[j][m][2] + tkzz*uoptp[i][k][2];
+            frcx += copm[k+m+1]*depx;
+            frcy += copm[k+m+1]*depy;
+            frcz += copm[k+m+1]*depz;
+          }
+        }
+        
+      // get the dtau/dr terms used for OPT polarization force
+        
+      } else if (poltyp == OPT && hippo) {
+        for (k = 0; k < optorder; k++) {
+          uirm = uopt[i][k][0]*xr + uopt[i][k][1]*yr + uopt[i][k][2]*zr;
+          for (m = 0; m < optorder-k; m++) {
+            ukrm = uopt[j][m][0]*xr + uopt[j][m][1]*yr + uopt[j][m][2]*zr;
+            term1 = 2.0 * rr5ik;
+            term2 = term1*xr;
+            term3 = rr5ik - rr7ik*xr*xr;
+            tixx = uopt[i][k][0]*term2 + uirm*term3;
+            tkxx = uopt[j][m][0]*term2 + ukrm*term3;
+            term2 = term1*yr;
+            term3 = rr5ik - rr7ik*yr*yr;
+            tiyy = uopt[i][k][1]*term2 + uirm*term3;
+            tkyy = uopt[j][m][1]*term2 + ukrm*term3;
+            term2 = term1*zr;
+            term3 = rr5ik - rr7ik*zr*zr;
+            tizz = uopt[i][k][2]*term2 + uirm*term3;
+            tkzz = uopt[j][m][2]*term2 + ukrm*term3;
+            term1 = rr5ik*yr;
+            term2 = rr5ik*xr;
+            term3 = yr * (rr7ik*xr);
+            tixy = uopt[i][k][0]*term1 + uopt[i][k][1]*term2 - uirm*term3;
+            tkxy = uopt[j][m][0]*term1 + uopt[j][m][1]*term2 - ukrm*term3;
+            term1 = rr5ik * zr;
+            term3 = zr * (rr7ik*xr);
+            tixz = uopt[i][k][0]*term1 + uopt[i][k][2]*term2 - uirm*term3;
+            tkxz = uopt[j][m][0]*term1 + uopt[j][m][2]*term2 - ukrm*term3;
+            term2 = rr5ik*yr;
+            term3 = zr * (rr7ik*yr);
+            tiyz = uopt[i][k][1]*term1 + uopt[i][k][2]*term2 - uirm*term3;
+            tkyz = uopt[j][m][1]*term1 + uopt[j][m][2]*term2 - ukrm*term3;
+            depx = tixx*uoptp[j][m][0] + tkxx*uoptp[i][k][0] + tixy*uoptp[j][m][1] +
+	      tkxy*uoptp[i][k][1] + tixz*uoptp[j][m][2] + tkxz*uoptp[i][k][2];
+            depy = tixy*uoptp[j][m][0] + tkxy*uoptp[i][k][0] + tiyy*uoptp[j][m][1] +
+	      tkyy*uoptp[i][k][1] + tiyz*uoptp[j][m][2] + tkyz*uoptp[i][k][2];
+            depz = tixz*uoptp[j][m][0] + tkxz*uoptp[i][k][0] + tiyz*uoptp[j][m][1] +
+	      tkyz*uoptp[i][k][1] + tizz*uoptp[j][m][2] + tkzz*uoptp[i][k][2];
+            frcx -= copm[k+m+1]*depx;
+            frcy -= copm[k+m+1]*depy;
+            frcz -= copm[k+m+1]*depz;
+          }
+        }
+        
+      // get the dtau/dr terms used for TCG polarization force
+        
+      } else if (poltyp == TCG) {
+        /*
+        for (m = 0; m < tcgnab; m++) {
+          ukx = ubd[m][j][0];
+          uky = ubd[m][j][1];
+          ukz = ubd[m][j][2];
+          ukxp = ubp[m][j][0];
+          ukyp = ubp[m][j][1];
+          ukzp = ubp[m][j][2];
+          uirt = uax[m]*xr + uay[m]*yr + uaz[m]*zr;
+          ukrt = ukx*xr + uky*yr + ukz*zr;
+          term1 = bn[2] - usc3*rr5;
+          term2 = bn[3] - usc5*rr7;
+          term3 = usr5 + term1;
+          term4 = rr3 * factor_uscale;
+          term5 = -xr*term3 + rc3[0]*term4;
+          term6 = -usr5 + xr*xr*term2 - rr5*xr*urc5[0];
+          tixx = uax[m]*term5 + uirt*term6;
+          tkxx = ukx*term5 + ukrt*term6;
+          term5 = -yr*term3 + rc3[1]*term4;
+          term6 = -usr5 + yr*yr*term2 - rr5*yr*urc5[1];
+          tiyy = uay[m]*term5 + uirt*term6;
+          tkyy = uky*term5 + ukrt*term6;
+          term5 = -zr*term3 + rc3[2]*term4;
+          term6 = -usr5 + zr*zr*term2 - rr5*zr*urc5[2];
+          tizz = uaz[m]*term5 + uirt*term6;
+          tkzz = ukz*term5 + ukrt*term6;
+          term4 = -usr5 * yr;
+          term5 = -xr*term1 + rr3*urc3[0];
+          term6 = xr*yr*term2 - rr5*yr*urc5[0];
+          tixy = uax[m]*term4 + uay[m]*term5 + uirt*term6;
+          tkxy = ukx*term4 + uky*term5 + ukrt*term6;
+          term4 = -usr5 * zr;
+          term6 = xr*zr*term2 - rr5*zr*urc5[0];
+          tixz = uax[m]*term4 + uaz[m]*term5 + uirt*term6;
+          tkxz = ukx*term4 + ukz*term5 + ukrt*term6;
+          term5 = -yr*term1 + rr3*urc3[1];
+          term6 = yr*zr*term2 - rr5*zr*urc5[1];
+          tiyz = uay[m]*term4 + uaz[m]*term5 + uirt*term6;
+          tkyz = uky*term4 + ukz*term5 + ukrt*term6;
+          depx = tixx*ukxp + tixy*ukyp + tixz*ukzp
+            + tkxx*uaxp[m] + tkxy*uayp[m]
+            + tkxz*uazp[m];
+          depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp
+            + tkxy*uaxp[m] + tkyy*uayp[m]
+            + tkyz*uazp[m];
+          depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp
+            + tkxz*uaxp[m] + tkyz*uayp[m]
+            + tkzz*uazp[m];
+          frcx += depx;
+          frcy += depy;
+          frcz += depz;
+
+          ukx = uad[m][j][0];
+          uky = uad[m][j][1];
+          ukz = uad[m][j][2];
+          ukxp = uap[m][j][0];
+          ukyp = uap[m][j][1];
+          ukzp = uap[m][j][2];
+          uirt = ubx[m]*xr + uby[m]*yr + ubz[m]*zr;
+          ukrt = ukx*xr + uky*yr + ukz*zr;
+          term1 = bn[2] - usc3*rr5;
+          term2 = bn[3] - usc5*rr7;
+          term3 = usr5 + term1;
+          term4 = rr3 * factor_uscale;
+          term5 = -xr*term3 + rc3[0]*term4;
+          term6 = -usr5 + xr*xr*term2 - rr5*xr*urc5[0];
+          tixx = ubx[m]*term5 + uirt*term6;
+          tkxx = ukx*term5 + ukrt*term6;
+          term5 = -yr*term3 + rc3[1]*term4;
+          term6 = -usr5 + yr*yr*term2 - rr5*yr*urc5[1];
+          tiyy = uby[m]*term5 + uirt*term6;
+          tkyy = uky*term5 + ukrt*term6;
+          term5 = -zr*term3 + rc3[2]*term4;
+          term6 = -usr5 + zr*zr*term2 - rr5*zr*urc5[2];
+          tizz = ubz[m]*term5 + uirt*term6;
+          tkzz = ukz*term5 + ukrt*term6;
+          term4 = -usr5 * yr;
+          term5 = -xr*term1 + rr3*urc3[0];
+          term6 = xr*yr*term2 - rr5*yr*urc5[0];
+          tixy = ubx[m]*term4 + uby[m]*term5 + uirt*term6;
+          tkxy = ukx*term4 + uky*term5 + ukrt*term6;
+          term4 = -usr5 * zr;
+          term6 = xr*zr*term2 - rr5*zr*urc5[0];
+          tixz = ubx[m]*term4 + ubz[m]*term5 + uirt*term6;
+          tkxz = ukx*term4 + ukz*term5 + ukrt*term6;
+          term5 = -yr*term1 + rr3*urc3[1];
+          term6 = yr*zr*term2 - rr5*zr*urc5[1];
+          tiyz = uby[m]*term4 + ubz[m]*term5 + uirt*term6;
+          tkyz = uky*term4 + ukz*term5 + ukrt*term6;
+          depx = tixx*ukxp + tixy*ukyp + tixz*ukzp
+            + tkxx*ubxp[m] + tkxy*ubyp[m]
+            + tkxz*ubzp[m];
+          depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp
+            + tkxy*ubxp[m] + tkyy*ubyp[m]
+            + tkyz*ubzp[m];
+          depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp
+            + tkxz*ubxp[m] + tkyz*ubyp[m]
+            + tkzz*ubzp[m];
+          frcx += depx;
+          frcy += depy;
+          frcz += depz;
+        }
+        */
+      }
+      
+      // increment force-based gradient on the interaction sites
+      
+      fpolar[i][0] -= frcx;
+      fpolar[i][1] -= frcy;
+      fpolar[i][2] -= frcz;
+      fpolar[j][0] += frcx;
+      fpolar[j][1] += frcy;
+      fpolar[j][2] += frcz;
+
+      // increment the virial due to pairwise Cartesian forces
+      
+      vxx = xr * frcx;
+      vxy = 0.5 * (yr*frcx+xr*frcy);
+      vxz = 0.5 * (zr*frcx+xr*frcz);
+      vyy = yr * frcy;
+      vyz = 0.5 * (zr*frcy+yr*frcz);
+      vzz = zr * frcz;
+
+      virpolar[0] += vxx;
+      virpolar[1] += vyy;
+      virpolar[2] += vzz;
+      virpolar[3] += vxy;
+      virpolar[4] += vxz;
+      virpolar[5] += vyz;
+
+      // energy = e
+      // virial = 6-vec vir
+      // NOTE: add tally function
+      
+      if (evflag) {
+      }
+    }
+  }
+
+  // reverse comm to sum ufld,dufld from ghost atoms to owned atoms
+
+  crstyle = UFLD;
+  comm->reverse_comm_pair(this);
+
+  // torque is induced field and gradient cross permanent moments
+  
+  for (i = 0; i < nlocal; i++) {
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    tep[0] = diz*ufld[i][1] - diy*ufld[i][2] + 
+      qixz*dufld[i][1] - qixy*dufld[i][3] +
+      2.0*qiyz*(dufld[i][2]-dufld[i][5]) + (qizz-qiyy)*dufld[i][4];
+    tep[1] = dix*ufld[i][2] - diz*ufld[i][0] - 
+      qiyz*dufld[i][1] + qixy*dufld[i][4] + 
+      2.0*qixz*(dufld[i][5]-dufld[i][0]) + (qixx-qizz)*dufld[i][3];
+    tep[2] = diy*ufld[i][0] - dix*ufld[i][1] + 
+      qiyz*dufld[i][3] - qixz*dufld[i][4] + 
+      2.0*qixy*(dufld[i][0]-dufld[i][2]) + (qiyy-qixx)*dufld[i][1];
+
+    torque2force(i,tep,fix,fiy,fiz,fpolar);
+    
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+                 xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+                 xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+                 yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+
+    virpolar[0] += vxx;
+    virpolar[1] += vyy;
+    virpolar[2] += vzz;
+    virpolar[3] += vxy;
+    virpolar[4] += vxz;
+    virpolar[5] += vyz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   polar_kspace = KSpace portion of induced dipole polarization
+   adapted from Tinker eprecip1() routine
+ ------------------------------------------------------------------------- */
+
+void PairAmoeba::polar_kspace()
+{
+  int i,j,k,m,n;
+  int nhalf1,nhalf2,nhalf3;
+  int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
+  int j1,j2,j3;
+  int k1,k2,k3;
+  int ix,iy,iz;
+  double eterm,felec;
+  double r1,r2,r3;
+  double h1,h2,h3;
+  double f1,f2,f3;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double volterm,denom;
+  double hsq,expterm;
+  double term,pterm;
+  double vterm,struc2;
+  double tep[3];
+  double fix[3],fiy[3],fiz[3];
+  double cphid[4],cphip[4];
+  double a[3][3];    // indices not flipped vs Fortran
+
+  double **fuind,**fuinp,**fphid,**fphip;
+  double **fphidp,**cphidp;
+  
+  // indices into the electrostatic field array
+  // decremented by 1 versus Fortran
+
+  int deriv1[10] = {1, 4, 7, 8, 10, 15, 17, 13, 14, 19};
+  int deriv2[10] = {2, 7, 5, 9, 13, 11, 18, 15, 19, 16};
+  int deriv3[10] = {3, 8, 9, 6, 14, 16, 12, 19, 17, 18};
+
+  // return if the Ewald coefficient is zero
+
+  if (aewald < 1.0e-6) return;
+
+  // owned atoms
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
+  pterm = pow((MY_PI/aewald),2.0);
+  volterm = MY_PI * volbox;
+  
+  // initialize variables required for the scalar summation
+
+  felec = electric / am_dielectric;
+
+  // dynamic allocation of local arrays
+  // NOTE: just do this one time?
+  // NOTE: overlap with induce
+  
+  memory->create(fuind,nlocal,3,"polar:fuind");
+  memory->create(fuinp,nlocal,3,"polar:fuinp");
+  memory->create(fphid,nlocal,10,"polar:fphid");
+  memory->create(fphip,nlocal,10,"polar:fphip");
+  memory->create(fphidp,nlocal,20,"polar:fphidp");
+  memory->create(cphidp,nlocal,10,"polar:cphidp");
+
+  // remove scalar sum virial from prior multipole FFT
+  // can only do this if multipoles were computed with same aeewald = apewald
+  // else need to re-compute it via new long-range solve
+
+  nfft1 = p_kspace->nx;
+  nfft2 = p_kspace->ny;
+  nfft3 = p_kspace->nz;
+  bsorder = p_kspace->order;
+
+  nhalf1 = (nfft1+1) / 2;
+  nhalf2 = (nfft2+1) / 2;
+  nhalf3 = (nfft3+1) / 2;
+
+  nxlo = p_kspace->nxlo_fft;
+  nxhi = p_kspace->nxhi_fft;
+  nylo = p_kspace->nylo_fft;
+  nyhi = p_kspace->nyhi_fft;
+  nzlo = p_kspace->nzlo_fft;
+  nzhi = p_kspace->nzhi_fft;
+
+  // use previous results or compute new qfac and convolution
+  
+  if (aewald == aeewald) {
+    vxx = -vmsave[0];
+    vyy = -vmsave[1]; 
+    vzz = -vmsave[2];
+    vxy = -vmsave[3];
+    vxz = -vmsave[4];
+    vyz = -vmsave[5];
+
+  } else {
+
+    // setup stencil size and B-spline coefficients
+
+    moduli();
+    bspline_fill();
+
+    // convert Cartesian multipoles to fractional coordinates
+
+    cmp_to_fmp(cmp,fmp);
+
+    // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+
+    double ***gridpre = (double ***) p_kspace->zero();
+
+    // map atoms to grid
+    
+    grid_mpole(fmp,gridpre);
+
+    // pre-convolution operations including forward FFT
+    // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
+  
+    double *gridfft = p_kspace->pre_convolution();
+ 
+    // ---------------------
+    // convolution operation 
+    // ---------------------
+    
+    // zero virial accumulation variables
+    
+    vxx = vyy = vzz = vxy = vxz = vyz = 0.0;
+
+    // perform convolution on K-space points I own
+
+    m = n = 0;
+    for (k = nzlo; k <= nzhi; k++) {
+      for (j = nylo; j <= nyhi; j++) {
+	for (i = nxlo; i <= nxhi; i++) {
+	  r1 = (i >= nhalf1) ? i-nfft1 : i;
+	  r2 = (j >= nhalf2) ? j-nfft2 : j;
+	  r3 = (k >= nhalf3) ? k-nfft3 : k;
+	  h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+	  h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+	  h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+	  hsq = h1*h1 + h2*h2 + h3*h3;
+	  term = -pterm * hsq;
+	  expterm = 0.0;
+	  if (term > -50.0 && hsq != 0.0) {
+            denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+	    if (hsq) expterm = exp(term) / denom;
+	    struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
+	    eterm = 0.5 * felec * expterm * struc2;
+	    vterm = (2.0/hsq) * (1.0-term) * eterm;
+            vxx -= h1*h1*vterm - eterm;
+	    vyy -= h2*h2*vterm - eterm;
+	    vzz -= h3*h3*vterm - eterm;
+	    vxy -= h1*h2*vterm;
+	    vxz -= h1*h3*vterm;
+	    vyz -= h2*h3*vterm;
+	  }
+    
+          expterm = qfac[m++];
+	  gridfft[n] *= expterm;
+	  gridfft[n+1] *= expterm;
+	  n += 2;
+	}
+      }
+    }
+
+    // post-convolution operations including backward FFT
+    // gridppost = my portion of 3d grid in brick decomp w/ ghost values
+    
+    double ***gridpost = (double ***) p_kspace->post_convolution();
+  
+    // get potential
+  
+    fphi_mpole(gridpost,fphi);
+
+    for (i = 0; i < nlocal; i++) {
+      for (k = 0; k < 20; k++)
+	fphi[i][k] *= felec;
+    }
+
+    // convert field from fractional to Cartesian
+
+    fphi_to_cphi(fphi,cphi);
+  }
+
+  // convert Cartesian induced dipoles to fractional coordinates
+  
+  for (i = 0; i < 3; i++) {
+    a[0][i] = nfft1 * recip[0][i];
+    a[1][i] = nfft2 * recip[1][i];
+    a[2][i] = nfft3 * recip[2][i];
+  }
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      fuind[i][j] = a[j][0]*uind[i][0] + a[j][1]*uind[i][1] + a[j][2]*uind[i][2];
+      fuinp[i][j] = a[j][0]*uinp[i][0] + a[j][1]*uinp[i][1] + a[j][2]*uinp[i][2];
+    }
+  }
+
+  //PRINT fuind
+
+  // gridpre2 = my portion of 4d grid in brick decomp w/ ghost values
+
+  double ****gridpre2 = (double ****) pc_kspace->zero();
+
+  // map 2 values to grid
+
+  grid_uind(fuind,fuinp,gridpre2);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my portion of complex 3d grid in FFT decomposition
+  
+  double *gridfft = pc_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation 
+  // ---------------------
+
+  // use qfac values from above or from induce()
+  
+  m = n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+        term = qfac[m++];
+        gridfft[n] *= term;
+        gridfft[n+1] *= term;
+	n += 2;
+      }
+    }
+  }
+
+  // post-convolution operations including backward FFT
+  // gridppost = my portion of 4d grid in brick decomp w/ ghost values
+
+  double ****gridpost = (double ****) pc_kspace->post_convolution();
+
+  // get potential
+
+  fphi_uind(gridpost,fphid,fphip,fphidp);
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 1; j < 10; j++) {
+      fphid[i][j] = felec * fphid[i][j];
+      fphip[i][j] = felec * fphip[i][j];
+    }
+    for (j = 0; j < 20; j++)
+      fphidp[i][j] = felec * fphidp[i][j];
+  }
+
+  // increment the dipole polarization gradient contributions
+
+  for (i = 0; i < nlocal; i++) {
+    f1 = 0.0;
+    f2 = 0.0;
+    f3 = 0.0;
+    for (k = 0; k < 3; k++) {
+      j1 = deriv1[k+1];
+      j2 = deriv2[k+1];
+      j3 = deriv3[k+1];
+      f1 += (fuind[i][k]+fuinp[i][k])*fphi[i][j1];
+      f2 += (fuind[i][k]+fuinp[i][k])*fphi[i][j2];
+      f3 += (fuind[i][k]+fuinp[i][k])*fphi[i][j3];
+      if (poltyp == MUTUAL) {
+        f1 += fuind[i][k]*fphip[i][j1] + fuinp[i][k]*fphid[i][j1];
+        f2 += fuind[i][k]*fphip[i][j2] + fuinp[i][k]*fphid[i][j2];
+        f3 += fuind[i][k]*fphip[i][j3] + fuinp[i][k]*fphid[i][j3];
+      }
+    }
+    for (k = 0; k < 10; k++) {
+      f1 += fmp[i][k]*fphidp[i][deriv1[k]];
+      f2 += fmp[i][k]*fphidp[i][deriv2[k]];
+      f3 += fmp[i][k]*fphidp[i][deriv3[k]];
+    }
+    f1 *= 0.5 * nfft1;
+    f2 *= 0.5 * nfft2;
+    f3 *= 0.5 * nfft3;
+    h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;
+    h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
+    h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
+    fpolar[i][0] += h1;
+    fpolar[i][1] += h2;
+    fpolar[i][2] += h3;
+  }
+
+  // set the potential to be the induced dipole average
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 10; j++)
+      fphidp[i][j] *= 0.5;
+  }
+
+  fphi_to_cphi(fphidp,cphidp);
+
+  // get the fractional to Cartesian transformation matrix
+
+  frac_to_cart();
+
+  // increment the dipole polarization virial contributions
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 1; j < 4; j++) {
+      cphid[j] = 0.0;
+      cphip[j] = 0.0;
+      for (k = 1; k < 4; k++) {
+        cphid[j] += ftc[j][k]*fphid[i][k];
+        cphip[j] += ftc[j][k]*fphip[i][k];
+      }
+    }
+
+    vxx -= cmp[i][1]*cphidp[i][1] + 
+      0.5*((uind[i][0]+uinp[i][0])*cphi[i][1]);
+    vyy -= cmp[i][2]*cphidp[i][2] + 
+      0.5*((uind[i][1]+uinp[i][1])*cphi[i][2]);
+    vzz -= cmp[i][3]*cphidp[i][3] + 
+      0.5*((uind[i][2]+uinp[i][2])*cphi[i][3]);
+    vxy -= 0.5*(cphidp[i][1]*cmp[i][2]+cphidp[i][2]*cmp[i][1]) + 
+      0.25*((uind[i][1]+uinp[i][1])*cphi[i][1] +
+            (uind[i][0]+uinp[i][0])*cphi[i][2]);
+    vyz -= 0.5*(cphidp[i][2]*cmp[i][3]+cphidp[i][3]*cmp[i][2]) +
+      0.25*((uind[i][2]+uinp[i][2])*cphi[i][2] +
+            (uind[i][1]+uinp[i][1])*cphi[i][3]);
+    vxz -= 0.5*(cphidp[i][1]*cmp[i][3]+cphidp[i][3]*cmp[i][1]) +
+      0.25*((uind[i][2]+uinp[i][2])*cphi[i][1] + 
+            (uind[i][0]+uinp[i][0])*cphi[i][3]);
+
+    vxx -= 2.0*cmp[i][4]*cphidp[i][4] + cmp[i][7]*cphidp[i][7] + 
+      cmp[i][8]*cphidp[i][8];
+    vyy -= 2.0*cmp[i][5]*cphidp[i][5] + cmp[i][7]*cphidp[i][7] +
+      cmp[i][9]*cphidp[i][9];
+    vzz -= 2.0*cmp[i][6]*cphidp[i][6] + cmp[i][8]*cphidp[i][8] + 
+      cmp[i][9]*cphidp[i][9];
+    vxy -= (cmp[i][4]+cmp[i][5])*cphidp[i][7] +
+      0.5*(cmp[i][7]*(cphidp[i][5]+cphidp[i][4]) +
+           cmp[i][8]*cphidp[i][9]+cmp[i][9]*cphidp[i][8]);
+    vyz -= (cmp[i][5]+cmp[i][6])*cphidp[i][9] +
+      0.5*(cmp[i][9]*(cphidp[i][5]+cphidp[i][6]) +
+           cmp[i][7]*cphidp[i][8]+cmp[i][8]*cphidp[i][7]);
+    vxz -= (cmp[i][4]+cmp[i][6])*cphidp[i][8] + 
+      0.5*(cmp[i][8]*(cphidp[i][4]+cphidp[i][6]) +
+           cmp[i][7]*cphidp[i][9]+cmp[i][9]*cphidp[i][7]);
+
+    if (poltyp == MUTUAL) {
+      vxx -= 0.5 * (cphid[1]*uinp[i][0]+cphip[1]*uind[i][0]);
+      vyy -= 0.5 * (cphid[2]*uinp[i][1]+cphip[2]*uind[i][1]);
+      vzz -= 0.5 * (cphid[3]*uinp[i][2]+cphip[3]*uind[i][2]);
+      vxy -= 0.25 * (cphid[1]*uinp[i][1]+cphip[1]*uind[i][1] +
+		     cphid[2]*uinp[i][0]+cphip[2]*uind[i][0]);
+      vyz -= 0.25 * (cphid[2]*uinp[i][2]+cphip[2]*uind[i][2] +
+		     cphid[3]*uinp[i][1]+cphip[3]*uind[i][1]);
+      vxz -= 0.25 * (cphid[1]*uinp[i][2]+cphip[1]*uind[i][2] +
+		     cphid[3]*uinp[i][0]+cphip[3]*uind[i][0]);
+    }
+  }
+
+
+  // resolve site torques then increment forces and virial
+
+  for (i = 0; i < nlocal; i++) {
+    tep[0] = cmp[i][3]*cphidp[i][2] - cmp[i][2]*cphidp[i][3] + 
+      2.0*(cmp[i][6]-cmp[i][5])*cphidp[i][9] + cmp[i][8]*cphidp[i][7] + 
+      cmp[i][9]*cphidp[i][5]- cmp[i][7]*cphidp[i][8] - cmp[i][9]*cphidp[i][6];
+    tep[1] = cmp[i][1]*cphidp[i][3] - cmp[i][3]*cphidp[i][1] + 
+      2.0*(cmp[i][4]-cmp[i][6])*cphidp[i][8] + cmp[i][7]*cphidp[i][9] + 
+      cmp[i][8]*cphidp[i][6] - cmp[i][8]*cphidp[i][4] - cmp[i][9]*cphidp[i][7];
+    tep[2] = cmp[i][2]*cphidp[i][1] - cmp[i][1]*cphidp[i][2] + 
+      2.0*(cmp[i][5]-cmp[i][4])*cphidp[i][7] + cmp[i][7]*cphidp[i][4] + 
+      cmp[i][9]*cphidp[i][8] - cmp[i][7]*cphidp[i][5] - cmp[i][8]*cphidp[i][9];
+    
+    torque2force(i,tep,fix,fiy,fiz,fpolar);
+
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx += xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vyy += yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vzz += zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+    vxy += 0.5*(yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+		xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vyz += 0.5*(zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+		yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+    vxz += 0.5*(zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+		xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+  }
+
+  // account for dipole response terms in the OPT method
+
+  if (poltyp == OPT) {
+    for (i = 0; i < nlocal; i++) {
+      for (k = 0; k < optorder; k++) {
+        for (j = 1; j < 10; j++) {
+          fphid[i][j] = felec * fopt[i][k][j];
+          fphip[i][j] = felec * foptp[i][k][j];
+        }
+        
+        for (m = 0; m < optorder-k; m++) {
+          for (j = 0; j < 3; j++) {
+            fuind[i][j] = a[0][j]*uopt[i][m][0] + a[1][j]*uopt[i][m][1] + 
+              a[2][j]*uopt[i][m][2];
+            fuinp[i][j] = a[0][j]*uoptp[i][m][0] + a[1][j]*uoptp[i][m][1] + 
+              a[2][j]*uoptp[i][m][2];
+          }
+
+          f1 = 0.0;
+          f2 = 0.0;
+          f3 = 0.0;
+
+          for (j = 0; j < 3; j++) {
+            j1 = deriv1[j+1];
+            j2 = deriv2[j+1];
+            j3 = deriv3[j+1];
+            f1 += fuind[i][j]*fphip[i][j1] + fuinp[i][j]*fphid[i][j1];
+            f2 += fuind[i][j]*fphip[i][j2] + fuinp[i][j]*fphid[i][j2];
+            f3 += fuind[i][j]*fphip[i][j3] + fuinp[i][j]*fphid[i][j3];
+          }
+
+          f1 *= 0.5 * nfft1;
+          f2 *= 0.5 * nfft2;
+          f3 *= 0.5 * nfft3;
+          h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;
+          h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
+          h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
+
+          fpolar[i][0] += copm[k+m+1]*h1;
+          fpolar[i][1] += copm[k+m+1]*h2;
+          fpolar[i][2] += copm[k+m+1]*h3;
+
+          for (j = 1; j < 4; j++) {
+            cphid[j] = 0.0;
+            cphip[j] = 0.0;
+            for (j1 = 1; j1 < 4; j1++) {
+              cphid[j] += ftc[j][j1]*fphid[i][j1];
+              cphip[j] += ftc[j][j1]*fphip[i][j1];
+            }
+          }
+
+          vxx -= 0.5*copm[k+m+1] *
+            (cphid[1]*uoptp[i][m][0] + cphip[1]*uopt[i][m][0]);
+          vyy -= 0.5*copm[k+m+1] *
+            (cphid[2]*uoptp[i][m][1]+ cphip[2]*uopt[i][m][1]);
+          vzz -= 0.5*copm[k+m+1] *
+            (cphid[3]*uoptp[i][m][2]+ cphip[3]*uopt[i][m][2]);
+          vxy -= 0.25*copm[k+m+1] *
+            (cphid[1]*uoptp[i][m][1]+ cphip[1]*uopt[i][m][1]+ 
+             cphid[2]*uoptp[i][m][0]+ cphip[2]*uopt[i][m][0]);
+          vyz -= 0.25*copm[k+m+1] *
+            (cphid[1]*uoptp[i][m][2]+ cphip[1]*uopt[i][m][2]+
+             cphid[3]*uoptp[i][m][0]+ cphip[3]*uopt[i][m][0]);
+          vxz -= 0.25*copm[k+m+1] *
+            (cphid[2]*uoptp[i][m][2]+ cphip[2]*uopt[i][m][2]+
+             cphid[3]*uoptp[i][m][1]+ cphip[3]*uopt[i][m][1]);
+        }
+      }
+    }
+  }
+
+  // account for dipole response terms in the TCG method
+
+  /* 
+  if (poltyp == TCG) {
+
+    for (m = 0; m < tcgnab; m++) {
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          fuind[i][j] = a[0][j]*uad[i][m][0] + a[1][j]*uad[i][m][1] + 
+            a[2][j]*uad[i][m][2];
+          fuinp[i][j] = a[0][j]*ubp[i][m][0] + a[1][j]*ubp[i][m][1] + 
+            a[2][j]*ubp[i][m][2];
+        }
+      }
+
+      grid_uind(fuind,fuinp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      for (k = 0; k < nfft3; k++) {
+        for (j = 0; j < nfft2; j++) {
+          for (i = 0; i < nfft1; i++) {
+            term = qfac[k][j][i];
+            qgrid[k][j][i][0] *= term;
+            qgrid[k][j][i][1] *= term;
+          }
+        }
+      }
+
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],-1);
+      fphi_uind(fphid,fphip,fphidp);
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 1; j < 10; j++) {
+          fphid[i][j] *= felec;
+          fphip[i][j] *= felec;
+        }
+      }
+
+      for (i = 0; i < nlocal; i++) {
+        f1 = 0.0;
+        f2 = 0.0;
+        f3 = 0.0;
+        for (k = 0; k < 3; k++) {
+          j1 = deriv1[k+1];
+          j2 = deriv2[k+1];
+          j3 = deriv3[k+1];
+          f1 += fuind[i][k]*fphip[i][j1]+fuinp[i][k]*fphid[i][j1];
+          f2 += fuind[i][k]*fphip[i][j2]+fuinp[i][k]*fphid[i][j2];
+          f3 += fuind[i][k]*fphip[i][j3]+fuinp[i][k]*fphid[i][j3];
+        }
+
+        f1 *= 0.5 * nfft1;
+        f2 *= 0.5 * nfft2;
+        f3 *= 0.5 * nfft3;
+        h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;
+        h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
+        h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
+        fpolar[i][0] += h1;
+        fpolar[i][1] += h2;
+        fpolar[i][2] += h3;
+
+        for (j = 1; j < 4; j++) {
+          cphid[j] = 0.0;
+          cphip[j] = 0.0;
+          for (k = 1; k < 4; k++) {
+            cphid[j] += ftc[j][k]*fphid[i][k];
+            cphip[j] += ftc[j][k]*fphip[i][k];
+          }
+        }
+
+        vxx -= 0.5*(cphid[1]*ubp[i][m][0] + cphip[1]*uad[i][m][0]);
+        vyy -= 0.5*(cphid[2]*ubp[i][m][1] + cphip[2]*uad[i][m][1]);
+        vzz -= 0.5*(cphid[3]*ubp[i][m][2] + cphip[3]*uad[i][m][2]);
+
+        vxy -= 0.25*(cphid[1]*ubp[i][m][1] + cphip[1]*uad[i][m][1] +
+                        cphid[2]*ubp[i][m][0] + cphip[2]*uad[i][m][0]);
+        vyz -= 0.25*(cphid[1]*ubp[i][m][2] + cphip[1]*uad[i][m][2] +
+                        cphid[3]*ubp[i][m][0] + cphip[3]*uad[i][m][0]);
+        vxz -= 0.25*(cphid[2]*ubp[i][m][2] + cphip[2]*uad[i][m][2] +
+                        cphid[3]*ubp[i][m][1] + cphip[3]*uad[i][m][1]);
+      }
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          fuind[i][j] = a[0][j]*ubd[i][m][0] + a[1][j]*ubd[i][m][1] + 
+            a[2][j]*ubd[i][m][2];
+          fuinp[i][j] = a[0][j]*uap[i][m][0] + a[1][j]*uap[i][m][1] + 
+            a[2][j]*uap[i][m][2];
+        }
+      }
+
+      grid_uind(fuind,fuinp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      for (k = 0; k < nfft3; k++) {
+        for (j = 0; j < nfft2; j++) {
+          for (i = 0; i < nfft1; i++) {
+            term = qfac[k][j][i];
+            qgrid[k][j][i][0] *= term;
+            qgrid[k][j][i][1] *= term;
+          }
+        }
+      }
+
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],-1);
+      fphi_uind(fphid,fphip,fphidp);
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 1; j < 10; j++) {
+          fphid[i][j] *= felec;
+          fphip[i][j] *= felec;
+        }
+      }
+
+      for (i = 0; i < nlocal; i++) {
+        f1 = 0.0;
+        f2 = 0.0;
+        f3 = 0.0;
+        for (k = 0; k < 3; k++) {
+          j1 = deriv1[k+1];
+          j2 = deriv2[k+1];
+          j3 = deriv3[k+1];
+          f1 += fuind[i][k]*fphip[i][j1]+fuinp[i][k]*fphid[i][j1];
+          f2 += fuind[i][k]*fphip[i][j2]+fuinp[i][k]*fphid[i][j2];
+          f3 += fuind[i][k]*fphip[i][j3]+fuinp[i][k]*fphid[i][j3];
+        }
+
+        f1 *= 0.5 * nfft1;
+        f2 *= 0.5 * nfft2;
+        f3 *= 0.5 * nfft3;
+        h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;  // matvec
+        h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
+        h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
+        fpolar[i][0] += h1;
+        fpolar[i][1] += h2;
+        fpolar[i][2] += h3;
+
+        for (j = 1; j < 4; j++) {
+          cphid[j] = 0.0;
+          cphip[j] = 0.0;
+          for (k = 1; k < 4; k++) {
+            cphid[j] += ftc[j][k]*fphid[i][k];
+            cphip[j] += ftc[j][k]*fphip[i][k];
+          }
+        }
+
+        vxx -= 0.5*(cphid[1]*uap[i][m][0] + cphip[1]*ubd[i][m][0]);
+        vyy -= 0.5*(cphid[2]*uap[i][m][1] + cphip[2]*ubd[i][m][1]);
+        vzz -= 0.5*(cphid[3]*uap[i][m][2] + cphip[3]*ubd[i][m][2]);
+        vxy -= 0.25*(cphid[1]*uap[i][m][1] + cphip[1]*ubd[i][m][1] +
+                     cphid[2]*uap[i][m][0] + cphip[2]*ubd[i][m][0]);
+        vxz -= 0.25*(cphid[1]*uap[i][m][2] + cphip[1]*ubd[i][m][2] +
+                     cphid[3]*uap[i][m][0] + cphip[3]*ubd[i][m][0]);
+        vyz -= 0.25*(cphid[2]*uap[i][m][2] + cphip[2]*ubd[i][m][2] +
+                     cphid[3]*uap[i][m][1] + cphip[3]*ubd[i][m][1]);
+      }
+    }
+  }
+  */
+
+  // assign permanent and induced multipoles to the PME grid
+  
+  for (i = 0; i < nlocal; i++) {
+    for (j = 1; j < 4; j++)
+      cmp[i][j] += uinp[i][j-1];
+  }
+
+  // convert Cartesian multipoles to fractional multipoles
+
+  cmp_to_fmp(cmp,fmp);
+
+  // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+  // zeroed by zero()
+  
+  double ***gridpre = (double ***) p_kspace->zero();
+
+  // DEBUG
+
+  double psum = 0.0;
+  for (k = p_kspace->nzlo_out; k <= p_kspace->nzhi_out; k++) {
+    for (j = p_kspace->nylo_out; j <= p_kspace->nyhi_out; j++) {
+      for (i = p_kspace->nxlo_out; i <= p_kspace->nxhi_out; i++) {
+	psum += gridpre[k][j][i];
+      }
+    }
+  }
+  
+  // map atoms to grid
+
+  grid_mpole(fmp,gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
+
+  gridfft = p_kspace->pre_convolution();
+
+  // gridfft1 = copy of first FFT
+  // NOTE: need to allocate this, when is it freed?
+  
+  FFT_SCALAR *gridfft1;
+  int nfft_owned = p_kspace->nfft_owned;
+  memory->create(gridfft1,2*nfft_owned,"amoeba:gridfft1");
+  memcpy(gridfft1,gridfft,2*nfft_owned*sizeof(FFT_SCALAR));
+
+  // assign induced dipoles to the PME grid
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 1; j < 4; j++)
+      cmp[i][j] += uind[i][j-1] - uinp[i][j-1];
+  }
+
+  // convert Cartesian multipoles to fractional multipoles
+
+  cmp_to_fmp(cmp,fmp);
+
+  // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+  // zeroed by zero()
+  
+  gridpre = (double ***) p_kspace->zero();
+
+  // map atoms to grid
+
+  grid_mpole(fmp,gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft1/2 = my portions of complex 3d grid in FFT decomp as 1d vectors
+  
+  double *gridfft2 = p_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation 
+  // ---------------------
+
+  m = n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+	r1 = (i >= nhalf1) ? i-nfft1 : i;
+	r2 = (j >= nhalf2) ? j-nfft2 : j;
+	r3 = (k >= nhalf3) ? k-nfft3 : k;
+	h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+	h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+	h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+	hsq = h1*h1 + h2*h2 + h3*h3;
+	term = -pterm * hsq;
+	expterm = 0.0;
+	if (term > -50.0 && hsq != 0.0) {
+	  denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+	  expterm = exp(term) / denom;
+	  struc2 = gridfft1[n]*gridfft2[n] + gridfft1[n+1]*gridfft2[n+1];
+	  eterm = 0.5 * felec * expterm * struc2;
+	  vterm = (2.0/hsq) * (1.0-term) * eterm;
+	  vxx += h1*h1*vterm - eterm;
+	  vyy += h2*h2*vterm - eterm;
+	  vzz += h3*h3*vterm - eterm;
+	  vxy += h1*h2*vterm;
+	  vyz += h2*h3*vterm;
+	  vxz += h1*h3*vterm;
+	}
+	n += 2;
+      }
+    }
+  }
+
+  // assign only the induced dipoles to the PME grid
+  // and perform the 3-D FFT forward transformation
+  // NOTE: why is there no inverse FFT in this section?
+  
+  if (poltyp == DIRECT || poltyp == TCG) {
+
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 10; j++) 
+        cmp[i][j] = 0.0;
+      for (j = 1; j < 4; j++) 
+        cmp[i][j] = uinp[i][j-1];
+    }
+
+    // convert Cartesian multipoles to fractional multipoles
+    
+    cmp_to_fmp(cmp,fmp);
+
+    // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+    // zeroed by zero()
+  
+    double ***gridpre = (double ***) p_kspace->zero();
+
+    // map atoms to grid
+
+    grid_mpole(fmp,gridpre);
+
+    // pre-convolution operations including forward FFT
+    // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
+  
+    double *gridfft = p_kspace->pre_convolution();
+
+    // gridfft1 = copy of first FFT
+    // NOTE: do this same as above
+    
+    int nfft_owned = p_kspace->nfft_owned;
+    memcpy(gridfft1,gridfft,2*nfft_owned*sizeof(double));
+
+    // assign ??? to the PME grid
+
+    for (i = 0; i < nlocal; i++) {
+      for (j = 1; j < 4; j++) 
+        cmp[i][j] = uind[i][j-1];
+    }
+
+    // convert Cartesian multipoles to fractional multipoles
+
+    cmp_to_fmp(cmp,fmp);
+
+    // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+    
+    gridpre = (double ***) p_kspace->zero();
+
+    // map atoms to grid
+
+    grid_mpole(fmp,gridpre);
+
+    // pre-convolution operations including forward FFT
+    // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
+
+    double *gridfft2 = p_kspace->pre_convolution();
+
+    // ---------------------
+    // convolution operation 
+    // ---------------------
+
+    m = n = 0;
+    for (k = nzlo; k <= nzhi; k++) {
+      for (j = nylo; j <= nyhi; j++) {
+	for (i = nxlo; i <= nxhi; i++) {
+	  r1 = (i >= nhalf1) ? i-nfft1 : i;
+	  r2 = (j >= nhalf2) ? j-nfft2 : j;
+	  r3 = (k >= nhalf3) ? k-nfft3 : k;
+	  h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+	  h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+	  h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+	  hsq = h1*h1 + h2*h2 + h3*h3;
+	  term = -pterm * hsq;
+	  expterm = 0.0;
+	  if (term > -50.0 && hsq != 0.0) {
+	    denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+	    expterm = exp(term) / denom;
+	    struc2 = gridfft1[n]*gridfft2[n] + gridfft1[n+1]*gridfft2[n+1];
+	    eterm = 0.5 * felec * expterm * struc2;
+	    vterm = (2.0/hsq) * (1.0-term) * eterm;
+	    vxx += h1*h1*vterm - eterm;
+	    vyy += h2*h2*vterm - eterm;
+	    vzz += h3*h3*vterm - eterm;
+	    vxy += h1*h2*vterm;
+	    vyz += h2*h3*vterm;
+	    vxz += h1*h3*vterm;
+	  }
+	  n += 2;
+	}
+      }
+    }
+  }
+
+  // add back missing terms for the TCG polarization method;
+  // first do the term for "UAD" dotted with "UBP"
+
+  /*
+  if (poltyp == TCG) {
+
+    for (m = 0; m < tcgnab; m++) {
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 10; j++)
+          cmp[i][j] = 0.0;
+        for (j = 1; j < 4; j++)
+          cmp[i][j] = ubp[i][m][j-1];
+      }
+
+      cmp_to_fmp(cmp,fmp);
+      grid_mpole(fmp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      for (k = 0; k < nfft3; k++) {
+        for (j = 0; j < nfft2; j++) {
+          for (i = 0; i < nfft1; i++) {
+            qgrip[k][j][i][0] = qgrid[k][j][i][0];
+            qgrip[k][j][i][1] = qgrid[k][j][i][1];
+          }
+        }
+      }
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 1; j < 4; j++)
+          cmp[i][j] = uad[i][m][j-1];
+      }
+
+      cmp_to_fmp(cmp,fmp);
+      grid_mpole(fmp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      // make the scalar summation over reciprocal lattice
+      // NOTE: this loop has to be distributed for parallel
+      // NOTE: why does this one include m = 0 ?
+
+      for (m = 1; m < ntot; m++) {
+        k1 = m % nfft1;
+        k2 = (m % nff) / nfft1;
+	k3 = m/nff;
+        r1 = (k1 >= nf1) ? k1-nfft1 : k1;
+        r2 = (k2 >= nf2) ? k2-nfft2 : k2;
+        r3 = (k3 >= nf3) ? k3-nfft3 : k3;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        term = -pterm * hsq;
+        expterm = 0.0;
+        if (term > -50.0 && hsq != 0.0) {
+          denom = volterm*hsq*bsmod1[k1]*bsmod2[k2]*bsmod3[k3];
+          expterm = exp(term) / denom;
+          struc2 = qgrid[k3][k2][k1][0]*qgrip[k3][k2][k1][0] + 
+            qgrid[k3][k2][k1][1]*qgrip[k3][k2][k1][1];
+          eterm = 0.5 * felec * expterm * struc2;
+          vterm = (2.0/hsq) * (1.0-term) * eterm;
+          virpolar[0] += h1*h1*vterm - eterm;
+          virpolar[1] += h2*h2*vterm - eterm;
+          virpolar[2] += h3*h3*vterm - eterm;
+          virpolar[3] += h1*h2*vterm;
+          virpolar[4] += h1*h3*vterm;
+          virpolar[5] += h2*h3*vterm;
+        }
+      }
+
+      // now do the TCG terms with "UBD" dotted with "UAP"
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 10; j++)
+          cmp[i][j] = 0.0;
+        for (j = 1; j < 4; j++)
+          cmp[i][j] = uap[i][m][j-1];
+      }
+
+      cmp_to_fmp(cmp,fmp);
+      grid_mpole(fmp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      for (k = 0; k < nfft3; k++) {
+        for (j = 0; j < nfft2; j++) {
+          for (i = 0; i < nfft1; i++) {
+            qgrip[k][j][i][0] = qgrid[k][j][i][0];
+            qgrip[k][j][i][1] = qgrid[k][j][i][1];
+          }
+        }
+      }
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 1; j < 4; j++)
+          cmp[i][j] = ubd[i][m][j-1];
+      }
+
+      cmp_to_fmp(cmp,fmp);
+      grid_mpole(fmp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      // make the scalar summation over reciprocal lattice
+      // NOTE: this loop has to be distributed for parallel
+      // NOTE: why does this one include m = 0 ?
+
+      for (m = 1; m < ntot; m++) {
+        k1 = m % nfft1;
+	k2 = (m % nff) / nfft1;
+	k3 = m/nff;
+	r1 = (k1 >= nf1) ? k1-nfft1 : k1;
+	r2 = (k2 >= nf2) ? k2-nfft2 : k2;
+	r3 = (k3 >= nf3) ? k3-nfft3 : k3;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        term = -pterm * hsq;
+        expterm = 0.0;
+        if (term > -50.0 && hsq != 0.0) {
+          denom = volterm*hsq*bsmod1[k1]*bsmod2[k2]*bsmod3[k3];
+          expterm = exp(term) / denom;
+          struc2 = qgrid[k3][k2][k1][0]*qgrip[k3][k2][k1][0] + 
+            qgrid[k3][k2][k1][1]*qgrip[k3][k2][k1][1];
+          eterm = 0.5 * felec * expterm * struc2;
+          vterm = (2.0/hsq) * (1.0-term) * eterm;
+          virpolar[0] += h1*h1*vterm - eterm;
+          virpolar[1] += h2*h2*vterm - eterm;
+          virpolar[2] += h3*h3*vterm - eterm;
+          virpolar[3] += h1*h2*vterm;
+          virpolar[4] += h1*h3*vterm;
+          virpolar[5] += h2*h3*vterm;
+        }
+      }
+    }
+  }
+  */
+
+  // increment the total internal virial tensor components
+
+  virpolar[0] += vxx;
+  virpolar[1] += vyy;
+  virpolar[2] += vzz;
+  virpolar[3] += vxy;
+  virpolar[4] += vxz;
+  virpolar[5] += vyz;
+
+  // deallocation of local arrays, some from induce
+
+  memory->destroy(gridfft1);
+  memory->destroy(cmp);
+  memory->destroy(fmp);
+  memory->destroy(cphi);
+  memory->destroy(fphi);
+  memory->destroy(fuind);
+  memory->destroy(fuinp);
+  memory->destroy(fphid);
+  memory->destroy(fphip);
+  memory->destroy(fphidp);
+  memory->destroy(cphidp);
+}
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
new file mode 100644
index 0000000000..11c4f821c2
--- /dev/null
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -0,0 +1,581 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <cmath>
+#include "atom.h"
+#include "comm.h"
+#include "neigh_list.h"
+#include "memory.h"
+
+using namespace LAMMPS_NS;
+
+enum{FIELD,ZRSD,TORQUE,UFLD};                          // reverse comm
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+/* ----------------------------------------------------------------------
+   repulsion = Pauli repulsion interactions
+   adapted from Tinker erepel1b() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::repulsion()
+{
+  int i,j,k,ii,jj,itype,jtype;
+  int ix,iy,iz;
+  double e;
+  double eterm,de;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double r,r2,r3,r4,r5;
+  double rr1,rr3,rr5;
+  double rr7,rr9,rr11;
+  double ci,dix,diy,diz;
+  double qixx,qixy,qixz;
+  double qiyy,qiyz,qizz;
+  double ck,dkx,dky,dkz;
+  double qkxx,qkxy,qkxz;
+  double qkyy,qkyz,qkzz;
+  double dir,dkr,dik,qik;
+  double qix,qiy,qiz,qir;
+  double qkx,qky,qkz,qkr;
+  double diqk,dkqi,qiqk;
+  double dirx,diry,dirz;
+  double dkrx,dkry,dkrz;
+  double dikx,diky,dikz;
+  double qirx,qiry,qirz;
+  double qkrx,qkry,qkrz;
+  double qikx,qiky,qikz;
+  double qixk,qiyk,qizk;
+  double qkxi,qkyi,qkzi;
+  double qikrx,qikry,qikrz;
+  double qkirx,qkiry,qkirz;
+  double diqkx,diqky,diqkz;
+  double dkqix,dkqiy,dkqiz;
+  double diqkrx,diqkry,diqkrz;
+  double dkqirx,dkqiry,dkqirz;
+  double dqikx,dqiky,dqikz;
+  double term1,term2,term3;
+  double term4,term5,term6;
+  double sizi,sizk,sizik;
+  double vali,valk;
+  double dmpi,dmpk;
+  double frcx,frcy,frcz;
+  double taper,dtaper;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double factor_repel;
+  double ttri[3],ttrk[3];
+  double fix[3],fiy[3],fiz[3];
+  double dmpik[11];
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // set cutoffs and taper coeffs
+
+  choose(REPULSE);
+
+  // owned atoms
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  // zero repulsion torque on owned + ghost atoms
+
+  int nall = nlocal + atom->nghost;
+
+  for (i = 0; i < nall; i++) {
+    tq[i][0] = 0.0;
+    tq[i][1] = 0.0;
+    tq[i][2] = 0.0;
+  }
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // double loop over owned atoms and neighbors
+
+  // DEBUG
+  //FILE *fp = fopen("lammps.dat","w");
+  
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+    sizi = sizpr[itype];
+    dmpi = dmppr[itype];
+    vali = elepr[itype];
+    ci = rpole[i][0];
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_repel = special_repel[sbmask15(j)];
+      if (factor_repel == 0.0) continue;
+      j &= NEIGHMASK15;
+
+      xr = x[j][0] - xi;
+      yr = x[j][1] - yi;
+      zr = x[j][2] - zi;
+      r2 = xr*xr + yr*yr + zr*zr;
+      if (r2 > off2) continue;
+
+      jtype = amtype[j];
+
+      r = sqrt(r2);
+      sizk = sizpr[jtype];
+      dmpk = dmppr[jtype];
+      valk = elepr[jtype];
+      ck = rpole[j][0];
+      dkx = rpole[j][1];
+      dky = rpole[j][2];
+      dkz = rpole[j][3];
+      qkxx = rpole[j][4];
+      qkxy = rpole[j][5];
+      qkxz = rpole[j][6];
+      qkyy = rpole[j][8];
+      qkyz = rpole[j][9];
+      qkzz = rpole[j][12];
+
+      // intermediates involving moments and separation distance
+
+      dir = dix*xr + diy*yr + diz*zr;
+      qix = qixx*xr + qixy*yr + qixz*zr;
+      qiy = qixy*xr + qiyy*yr + qiyz*zr;
+      qiz = qixz*xr + qiyz*yr + qizz*zr;
+      qir = qix*xr + qiy*yr + qiz*zr;
+      dkr = dkx*xr + dky*yr + dkz*zr;
+      qkx = qkxx*xr + qkxy*yr + qkxz*zr;
+      qky = qkxy*xr + qkyy*yr + qkyz*zr;
+      qkz = qkxz*xr + qkyz*yr + qkzz*zr;
+      qkr = qkx*xr + qky*yr + qkz*zr;
+      dik = dix*dkx + diy*dky + diz*dkz;
+      qik = qix*qkx + qiy*qky + qiz*qkz;
+      diqk = dix*qkx + diy*qky + diz*qkz;
+      dkqi = dkx*qix + dky*qiy + dkz*qiz;
+      qiqk = 2.0*(qixy*qkxy+qixz*qkxz+qiyz*qkyz) +
+        qixx*qkxx + qiyy*qkyy + qizz*qkzz;
+
+      // additional intermediates involving moments and distance
+
+      dirx = diy*zr - diz*yr;
+      diry = diz*xr - dix*zr;
+      dirz = dix*yr - diy*xr;
+      dkrx = dky*zr - dkz*yr;
+      dkry = dkz*xr - dkx*zr;
+      dkrz = dkx*yr - dky*xr;
+      dikx = diy*dkz - diz*dky;
+      diky = diz*dkx - dix*dkz;
+      dikz = dix*dky - diy*dkx;
+      qirx = qiz*yr - qiy*zr;
+      qiry = qix*zr - qiz*xr;
+      qirz = qiy*xr - qix*yr;
+      qkrx = qkz*yr - qky*zr;
+      qkry = qkx*zr - qkz*xr;
+      qkrz = qky*xr - qkx*yr;
+      qikx = qky*qiz - qkz*qiy;
+      qiky = qkz*qix - qkx*qiz;
+      qikz = qkx*qiy - qky*qix;
+      qixk = qixx*qkx + qixy*qky + qixz*qkz;
+      qiyk = qixy*qkx + qiyy*qky + qiyz*qkz;
+      qizk = qixz*qkx + qiyz*qky + qizz*qkz;
+      qkxi = qkxx*qix + qkxy*qiy + qkxz*qiz;
+      qkyi = qkxy*qix + qkyy*qiy + qkyz*qiz;
+      qkzi = qkxz*qix + qkyz*qiy + qkzz*qiz;
+      qikrx = qizk*yr - qiyk*zr;
+      qikry = qixk*zr - qizk*xr;
+      qikrz = qiyk*xr - qixk*yr;
+      qkirx = qkzi*yr - qkyi*zr;
+      qkiry = qkxi*zr - qkzi*xr;
+      qkirz = qkyi*xr - qkxi*yr;
+      diqkx = dix*qkxx + diy*qkxy + diz*qkxz;
+      diqky = dix*qkxy + diy*qkyy + diz*qkyz;
+      diqkz = dix*qkxz + diy*qkyz + diz*qkzz;
+      dkqix = dkx*qixx + dky*qixy + dkz*qixz;
+      dkqiy = dkx*qixy + dky*qiyy + dkz*qiyz;
+      dkqiz = dkx*qixz + dky*qiyz + dkz*qizz;
+      diqkrx = diqkz*yr - diqky*zr;
+      diqkry = diqkx*zr - diqkz*xr;
+      diqkrz = diqky*xr - diqkx*yr;
+      dkqirx = dkqiz*yr - dkqiy*zr;
+      dkqiry = dkqix*zr - dkqiz*xr;
+      dkqirz = dkqiy*xr - dkqix*yr;
+      dqikx = diy*qkz - diz*qky + dky*qiz - dkz*qiy - 
+        2.0*(qixy*qkxz+qiyy*qkyz+qiyz*qkzz-qixz*qkxy-qiyz*qkyy-qizz*qkyz);
+      dqiky = diz*qkx - dix*qkz + dkz*qix - dkx*qiz - 
+        2.0*(qixz*qkxx+qiyz*qkxy+qizz*qkxz-qixx*qkxz-qixy*qkyz-qixz*qkzz);
+      dqikz = dix*qky - diy*qkx + dkx*qiy - dky*qix - 
+        2.0*(qixx*qkxy+qixy*qkyy+qixz*qkyz-qixy*qkxx-qiyy*qkxy-qiyz*qkxz);
+
+      // get reciprocal distance terms for this interaction
+
+      rr1 = 1.0 / r;
+      rr3 = rr1 / r2;
+      rr5 = 3.0 * rr3 / r2;
+      rr7 = 5.0 * rr5 / r2;
+      rr9 = 7.0 * rr7 / r2;
+      rr11 = 9.0 * rr9 / r2;
+
+      // get damping coefficients for the Pauli repulsion energy
+
+      damprep(r,r2,rr1,rr3,rr5,rr7,rr9,rr11,11,dmpi,dmpk,dmpik);
+
+      // calculate intermediate terms needed for the energy
+
+      term1 = vali*valk;
+      term2 = valk*dir - vali*dkr + dik;
+      term3 = vali*qkr + valk*qir - dir*dkr + 2.0*(dkqi-diqk+qiqk);
+      term4 = dir*qkr - dkr*qir - 4.0*qik;
+      term5 = qir*qkr;
+      eterm = term1*dmpik[0] + term2*dmpik[2] + 
+        term3*dmpik[4] + term4*dmpik[6] + term5*dmpik[8];
+
+      // compute the Pauli repulsion energy for this interaction
+
+      sizik = sizi * sizk * factor_repel;
+      e = sizik * eterm * rr1;
+
+      // calculate intermediate terms for force and torque
+
+      de = term1*dmpik[2] + term2*dmpik[4] + term3*dmpik[6] + 
+        term4*dmpik[8] + term5*dmpik[10];
+      term1 = -valk*dmpik[2] + dkr*dmpik[4] - qkr*dmpik[6];
+      term2 = vali*dmpik[2] + dir*dmpik[4] + qir*dmpik[6];
+      term3 = 2.0 * dmpik[4];
+      term4 = 2.0 * (-valk*dmpik[4] + dkr*dmpik[6] - qkr*dmpik[8]);
+      term5 = 2.0 * (-vali*dmpik[4] - dir*dmpik[6] - qir*dmpik[8]);
+      term6 = 4.0 * dmpik[6];
+
+      // compute the force components for this interaction
+
+      frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) + 
+        term4*qix + term5*qkx + term6*(qixk+qkxi);
+      frcy = de*yr + term1*diy + term2*dky + term3*(diqky-dkqiy) + 
+        term4*qiy + term5*qky + term6*(qiyk+qkyi);
+      frcz = de*zr + term1*diz + term2*dkz + term3*(diqkz-dkqiz) + 
+        term4*qiz + term5*qkz + term6*(qizk+qkzi);
+      frcx = frcx*rr1 + eterm*rr3*xr;
+      frcy = frcy*rr1 + eterm*rr3*yr;
+      frcz = frcz*rr1 + eterm*rr3*zr;
+      frcx = sizik * frcx;
+      frcy = sizik * frcy;
+      frcz = sizik * frcz;
+
+      // compute the torque components for this interaction
+      
+      ttri[0] = -dmpik[2]*dikx + term1*dirx + term3*(dqikx+dkqirx) - 
+        term4*qirx - term6*(qikrx+qikx);
+      ttri[1] = -dmpik[2]*diky + term1*diry + term3*(dqiky+dkqiry) - 
+        term4*qiry - term6*(qikry+qiky);
+      ttri[2] = -dmpik[2]*dikz + term1*dirz + term3*(dqikz+dkqirz) - 
+        term4*qirz - term6*(qikrz+qikz);
+      ttrk[0] = dmpik[2]*dikx + term2*dkrx - term3*(dqikx+diqkrx) - 
+        term5*qkrx - term6*(qkirx-qikx);
+      ttrk[1] = dmpik[2]*diky + term2*dkry - term3*(dqiky+diqkry) - 
+        term5*qkry - term6*(qkiry-qiky);
+      ttrk[2] = dmpik[2]*dikz + term2*dkrz - term3*(dqikz+diqkrz) - 
+        term5*qkrz - term6*(qkirz-qikz);
+      ttri[0] = sizik * ttri[0] * rr1;
+      ttri[1] = sizik * ttri[1] * rr1;
+      ttri[2] = sizik * ttri[2] * rr1;
+      ttrk[0] = sizik * ttrk[0] * rr1;
+      ttrk[1] = sizik * ttrk[1] * rr1;
+      ttrk[2] = sizik * ttrk[2] * rr1;
+
+      // use energy switching if near the cutoff distance
+
+      if (r2 > cut2) {
+        r3 = r2 * r;
+        r4 = r2 * r2;
+        r5 = r2 * r3;
+        taper = c5*r5 + c4*r4 + c3*r3 + c2*r2 + c1*r + c0;
+        dtaper = 5.0*c5*r4 + 4.0*c4*r3 + 3.0*c3*r2 + 2.0*c2*r + c1;
+        dtaper *= e * rr1;
+        e *= taper;
+        frcx = frcx*taper - dtaper*xr;
+        frcy = frcy*taper - dtaper*yr;
+        frcz = frcz*taper - dtaper*zr;
+        for (k = 0; k < 3; k++) {
+          ttri[k] *= taper;
+          ttrk[k] *= taper;
+        }
+      }
+
+      erepulse += e;
+
+      //fprintf(fp,"REPUL %d %d %15.12g %15.12g\n",atom->tag[i],atom->tag[j],r,e);
+      
+      // increment force-based gradient and torque on atom I
+
+      frepulse[i][0] += frcx;
+      frepulse[i][1] += frcy;
+      frepulse[i][2] += frcz;
+      tq[i][0] += ttri[0];
+      tq[i][1] += ttri[1];
+      tq[i][2] += ttri[2];
+
+      // increment force-based gradient and torque on atom J
+
+      frepulse[j][0] -= frcx;
+      frepulse[j][1] -= frcy;
+      frepulse[j][2] -= frcz;
+      tq[j][0] += ttrk[0];
+      tq[j][1] += ttrk[1];
+      tq[j][2] += ttrk[2];
+
+      // increment the virial due to pairwise Cartesian forces
+
+      vxx = -xr * frcx;
+      vxy = -0.5 * (yr*frcx+xr*frcy);
+      vxz = -0.5 * (zr*frcx+xr*frcz);
+      vyy = -yr * frcy;
+      vyz = -0.5 * (zr*frcy+yr*frcz);
+      vzz = -zr * frcz;
+
+      virrepulse[0] += vxx;
+      virrepulse[1] += vyy;
+      virrepulse[2] += vzz;
+      virrepulse[3] += vxy;
+      virrepulse[4] += vxz;
+      virrepulse[5] += vyz;
+
+      // energy = e
+      // virial = 6-vec vir
+      // NOTE: add tally function
+      
+      if (evflag) {
+      }
+    }
+  }
+
+  // DEBUG
+  //fclose(fp);
+  
+  // reverse comm to sum torque from ghost atoms to owned atoms
+
+  crstyle = TORQUE;
+  comm->reverse_comm_pair(this);
+
+  // resolve site torques then increment forces and virial
+
+  for (i = 0; i < nlocal; i++) {
+    torque2force(i,tq[i],fix,fiy,fiz,frepulse);
+
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+                 xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+                 xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+                 yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+
+    virrepulse[0] += vxx;
+    virrepulse[1] += vyy;
+    virrepulse[2] += vzz;
+    virrepulse[3] += vxy;
+    virrepulse[4] += vxz;
+    virrepulse[5] += vyz;
+
+    // virial = 6-vec vir
+    // NOTE: add tally function
+    
+    if (evflag) {
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   damprep generates coefficients for the Pauli repulsion
+   damping function for powers of the interatomic distance
+
+   literature reference:
+
+   J. A. Rackers and J. W. Ponder, "Classical Pauli Repulsion: An
+   Anisotropic, Atomic Multipole Model", Journal of Chemical Physics,
+   150, 084104 (2019)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::damprep(double r, double r2, double rr1, double rr3, 
+                         double rr5, double rr7, double rr9, double rr11,
+                         int rorder, double dmpi, double dmpk, double *dmpik)
+{
+  double r3,r4;
+  double r5,r6,r7,r8;
+  double s,ds,d2s;
+  double d3s,d4s,d5s;
+  double dmpi2,dmpk2;
+  double dmpi22,dmpi23;
+  double dmpi24,dmpi25;
+  double dmpi26,dmpi27;
+  double dmpk22,dmpk23;
+  double dmpk24,dmpk25;
+  double dmpk26;
+  double eps,diff;
+  double expi,expk;
+  double dampi,dampk;
+  double pre,term,tmp;
+
+  // compute tolerance value for damping exponents
+
+  eps = 0.001;
+  diff = fabs(dmpi-dmpk);
+
+  // treat the case where alpha damping exponents are equal
+
+  if (diff < eps) {
+    r3 = r2 * r;
+    r4 = r3 * r;
+    r5 = r4 * r;
+    r6 = r5 * r;
+    r7 = r6 * r;
+    dmpi2 = 0.5 * dmpi;
+    dampi = dmpi2 * r;
+    expi = exp(-dampi);
+    dmpi22 = dmpi2 * dmpi2;
+    dmpi23 = dmpi22 * dmpi2;
+    dmpi24 = dmpi23 * dmpi2;
+    dmpi25 = dmpi24 * dmpi2;
+    dmpi26 = dmpi25 * dmpi2;
+    pre = 128.0;
+    s = (r + dmpi2*r2 + dmpi22*r3/3.0) * expi;
+
+    ds = (dmpi22*r3 + dmpi23*r4) * expi / 3.0;
+    d2s = dmpi24 * expi * r5 / 9.0;
+    d3s = dmpi25 * expi * r6 / 45.0;
+    d4s = (dmpi25*r6 + dmpi26*r7) * expi / 315.0;
+    if (rorder >= 11) {
+      r8 = r7 * r;
+      dmpi27 = dmpi2 * dmpi26;
+      d5s = (dmpi25*r6 + dmpi26*r7 + dmpi27*r8/3.0) * expi / 945.0;
+    }
+
+  // treat the case where alpha damping exponents are unequal
+
+  } else {
+    r3 = r2 * r;
+    r4 = r3 * r;
+    r5 = r4 * r;
+    dmpi2 = 0.5 * dmpi;
+    dmpk2 = 0.5 * dmpk;
+    dampi = dmpi2 * r;
+    dampk = dmpk2 * r;
+    expi = exp(-dampi);
+    expk = exp(-dampk);
+    dmpi22 = dmpi2 * dmpi2;
+    dmpi23 = dmpi22 * dmpi2;
+    dmpi24 = dmpi23 * dmpi2;
+    dmpi25 = dmpi24 * dmpi2;
+    dmpk22 = dmpk2 * dmpk2;
+    dmpk23 = dmpk22 * dmpk2;
+    dmpk24 = dmpk23 * dmpk2;
+    dmpk25 = dmpk24 * dmpk2;
+    term = dmpi22 - dmpk22;
+    pre = 8192.0 * dmpi23 * dmpk23 / pow(term,4.0);
+    tmp = 4.0 * dmpi2 * dmpk2 / term;
+    s = (dampi-tmp)*expk + (dampk+tmp)*expi;
+
+    ds = (dmpi2*dmpk2*r2 - 4.0*dmpi2*dmpk22*r/term - 
+          4.0*dmpi2*dmpk2/term) * expk + 
+      (dmpi2*dmpk2*r2 + 4.0*dmpi22*dmpk2*r/term + 4.0*dmpi2*dmpk2/term) * expi;
+    d2s = (dmpi2*dmpk2*r2/3.0 + dmpi2*dmpk22*r3/3.0 - 
+           (4.0/3.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term - 
+           4.0*dmpi2*dmpk2/term) * expk + 
+      (dmpi2*dmpk2*r2/3.0 + dmpi22*dmpk2*r3/3.0 + 
+       (4.0/3.0)*dmpi23*dmpk2*r2/term + 4.0*dmpi22*dmpk2*r/term + 
+       4.0*dmpi2*dmpk2/term) * expi;
+    d3s = (dmpi2*dmpk23*r4/15.0 + dmpi2*dmpk22*r3/5.0 + dmpi2*dmpk2*r2/5.0 - 
+           (4.0/15.0)*dmpi2*dmpk24*r3/term - (8.0/5.0)*dmpi2*dmpk23*r2/term - 
+           4.0*dmpi2*dmpk22*r/term - 4.0/term*dmpi2*dmpk2) * expk + 
+      (dmpi23*dmpk2*r4/15.0 + dmpi22*dmpk2*r3/5.0 + dmpi2*dmpk2*r2/5.0 + 
+       (4.0/15.0)*dmpi24*dmpk2*r3/term + (8.0/5.0)*dmpi23*dmpk2*r2/term + 
+       4.0*dmpi22*dmpk2*r/term + 4.0/term*dmpi2*dmpk2) * expi;
+    d4s = (dmpi2*dmpk24*r5/105.0 + (2.0/35.0)*dmpi2*dmpk23*r4 + 
+           dmpi2*dmpk22*r3/7.0 + dmpi2*dmpk2*r2/7.0 - 
+           (4.0/105.0)*dmpi2*dmpk25*r4/term - (8.0/21.0)*dmpi2*dmpk24*r3/term - 
+           (12.0/7.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term - 
+           4.0*dmpi2*dmpk2/term) * expk + 
+      (dmpi24*dmpk2*r5/105.0 + (2.0/35.0)*dmpi23*dmpk2*r4 + 
+       dmpi22*dmpk2*r3/7.0 + dmpi2*dmpk2*r2/7.0 + 
+       (4.0/105.0)*dmpi25*dmpk2*r4/term + (8.0/21.0)*dmpi24*dmpk2*r3/term + 
+       (12.0/7.0)*dmpi23*dmpk2*r2/term + 4.0*dmpi22*dmpk2*r/term + 
+       4.0*dmpi2*dmpk2/term) * expi;
+    
+    if (rorder >= 11) {
+      r6 = r5 * r;
+      dmpi26 = dmpi25 * dmpi2;
+      dmpk26 = dmpk25 * dmpk2;
+      d5s = (dmpi2*dmpk25*r6/945.0 + (2.0/189.0)*dmpi2*dmpk24*r5 + 
+             dmpi2*dmpk23*r4/21.0 + dmpi2*dmpk22*r3/9.0 + dmpi2*dmpk2*r2/9.0 - 
+             (4.0/945.0)*dmpi2*dmpk26*r5/term - 
+             (4.0/63.0)*dmpi2*dmpk25*r4/term - (4.0/9.0)*dmpi2*dmpk24*r3/term - 
+             (16.0/9.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term - 
+             4.0*dmpi2*dmpk2/term) * expk + 
+        (dmpi25*dmpk2*r6/945.0 + (2.0/189.0)*dmpi24*dmpk2*r5 + 
+         dmpi23*dmpk2*r4/21.0 + dmpi22*dmpk2*r3/9.0 + dmpi2*dmpk2*r2/9.0 + 
+         (4.0/945.0)*dmpi26*dmpk2*r5/term + (4.0/63.0)*dmpi25*dmpk2*r4/term + 
+         (4.0/9.0)*dmpi24*dmpk2*r3/term + (16.0/9.0)*dmpi23*dmpk2*r2/term + 
+         4.0*dmpi22*dmpk2*r/term + 4.0*dmpi2*dmpk2/term) * expi;
+    }
+  }
+
+  // convert partial derivatives into full derivatives
+
+  s = s * rr1;
+  ds = ds * rr3;
+  d2s = d2s * rr5;
+  d3s = d3s * rr7;
+  d4s = d4s * rr9;
+  d5s = d5s * rr11;
+  dmpik[0] = 0.5 * pre * s * s;
+  dmpik[2] = pre * s * ds;
+  dmpik[4] = pre * (s*d2s + ds*ds);
+  dmpik[6] = pre * (s*d3s + 3.0*ds*d2s);
+  dmpik[8] = pre * (s*d4s + 4.0*ds*d3s + 3.0*d2s*d2s);
+  if (rorder >= 11) dmpik[10] = pre * (s*d5s + 5.0*ds*d4s + 10.0*d2s*d3s);
+}
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
new file mode 100644
index 0000000000..ead7134ab6
--- /dev/null
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -0,0 +1,1249 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <cmath>
+#include "atom.h"
+#include "domain.h"
+#include "comm.h"
+#include "neigh_list.h"
+#include "fix_store.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{NOFRAME,ZONLY,ZTHENX,BISECTOR,ZBISECT,THREEFOLD};
+
+// ----------------------------------------------------------------------
+// utility methods used by different parts of the AMOEBA force field
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   kmpole performs one-time assignment of
+   xaxis,yaxis,zaxis multipole neighbors to each owned atom
+   sets polaxe and pole[13] multipole for each owned atom
+   NOTE: doesn't always do this identically to Tinker b/c atom order matters
+------------------------------------------------------------------------- */
+
+void PairAmoeba::kmpole()
+{
+  bool path;
+  int i,j,k,m,j12,k12,m12,k13,m13,flag;
+  int iframe,nframe;
+  int itype,jtype,ktype,mtype,xtype,ytype,ztype;
+  tagint jneigh,kneigh,mneigh;
+
+  // DEBUG vectors
+
+  tagint bondneigh[12];
+  tagint angleneigh[36];
+
+  amtype = atom->ivector[index_amtype];
+  xaxis = atom->ivector[index_xaxis];
+  yaxis = atom->ivector[index_yaxis];
+  zaxis = atom->ivector[index_zaxis];
+  polaxe = atom->ivector[index_polaxe];
+
+  double **pole = fixpole->astore;
+
+  int **nspecial = atom->nspecial;
+  int **special = atom->special;
+  int nlocal = atom->nlocal;
+
+  int nmissing = 0;
+
+  for (i = 0; i < nlocal; i++) {
+    itype = amtype[i];
+    nframe = nmultiframe[itype];
+    flag = 0;
+
+    // DEBUG START
+    // create a sorted version of bond/angle neighs in special[][]
+
+    //printf("BTAGS %d:",atom->tag[i]);
+    //for (j = 0; j < nspecial[i][0]; j++) printf(" %d",special[i][j]);
+    //printf("\n");
+
+    for (j = 0; j < nspecial[i][0]; j++)
+      bondneigh[j] = special[i][j];
+    for (m = 0; m < nspecial[i][0]; m++) {
+      tagint smallest = MAXTAGINT;
+      for (j = m; j < nspecial[i][0]; j++) {
+        if (bondneigh[j] < smallest) {
+          smallest = bondneigh[j];
+          k = j;
+        }
+        bondneigh[k] = bondneigh[m];
+        bondneigh[m] = smallest;
+      }
+    }
+
+    //printf("     %d:",atom->tag[i]);
+    //for (j = 0; j < nspecial[i][0]; j++) printf(" %d",bondneigh[j]);
+    //printf("\n");
+
+    //printf("ATAGS %d:",atom->tag[i]);
+    //for (j = nspecial[i][0]; j < nspecial[i][1]; j++) printf(" %d",special[i][j]);
+    //printf("\n");
+
+    for (j = nspecial[i][0]; j < nspecial[i][1]; j++)
+      angleneigh[j] = special[i][j];
+    for (m = nspecial[i][0]; m < nspecial[i][1]; m++) {
+      tagint smallest = MAXTAGINT;
+      for (j = m; j < nspecial[i][1]; j++) {
+        if (angleneigh[j] < smallest) {
+          smallest = angleneigh[j];
+          k = j;
+        }
+        angleneigh[k] = angleneigh[m];
+        angleneigh[m] = smallest;
+      }
+    }
+
+    //printf("     %d:",atom->tag[i]);
+    //for (j = nspecial[i][0]; j < nspecial[i][1]; j++) printf(" %d",angleneigh[j]);
+    //printf("\n");
+
+    // DEBUG STOP
+
+    // assign xyz axis and fpole via only 1-2 connected atoms
+
+    for (iframe = 0; iframe < nframe; iframe++) {
+      xtype = xpole[itype][iframe];
+      ytype = ypole[itype][iframe];
+      ztype = zpole[itype][iframe];
+      for (j12 = 0; j12 < nspecial[i][0]; j12++) {
+	//jneigh = special[i][j12];
+        jneigh = bondneigh[j12];
+	j = atom->map(jneigh);
+	if (j < 0) 
+          error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+	jtype = amtype[j];
+	if (jtype == ztype) {
+	  for (k12 = 0; k12 < nspecial[i][0]; k12++) {
+	    if (k12 == j12) continue;
+	    //kneigh = special[i][k12];
+            kneigh = bondneigh[k12];
+	    k = atom->map(kneigh);
+	    if (k < 0) 
+              error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+	    ktype = amtype[k];
+	    if (ktype == xtype) {
+	      if (ytype == 0 && !flag) {  // only match first time
+		//if (ytype == 0) {
+		flag = 1;
+		zaxis[i] = jneigh;
+		xaxis[i] = kneigh;
+		yaxis[i] = 0;
+		polaxe[i] = mpaxis[itype][iframe];
+		for (j = 0; j < 13; j++)
+		  pole[i][j] = fpole[itype][iframe][j];
+		//if (nframe > 1)
+		//printf("KMPOLEA: id %d itype %d iframe %d nframe %d "
+		//	 "xyzaxis %d %d %d\n",
+		//	 atom->tag[i],itype,iframe+1,nframe,
+		//	 xaxis[i],yaxis[i],zaxis[i]);
+	      } else {
+		for (m12 = 0; m12 < nspecial[i][0]; m12++) {
+		  if (m12 == j12 || m12 == k12) continue;
+		  //mneigh = special[i][m12];
+                  mneigh = bondneigh[m12];
+		  m = atom->map(mneigh);
+		  if (m < 0)
+		    error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+		  mtype = amtype[m];
+		  if (mtype == ytype && !flag) {
+		    //if (mtype == ytype) {
+		    flag = 1;
+		    zaxis[i] = jneigh;
+		    xaxis[i] = kneigh;
+		    yaxis[i] = mneigh;
+		    polaxe[i] = mpaxis[itype][iframe];
+		    for (j = 0; j < 13; j++)
+		      pole[i][j] = fpole[itype][iframe][j];
+		    //if (nframe > 1)
+		    //printf("KMPOLEB: id %d itype %d iframe %d nframe %d "
+		    //	     "xyzaxis %d %d %d\n",
+		    //	     atom->tag[i],itype,iframe+1,nframe,
+		    //	     xaxis[i],yaxis[i],zaxis[i]);
+		  }
+		}
+	      }
+	    }
+	  }
+	}
+      }
+    }
+
+    //if (atom->tag[i] == 68) printf("FLAG 68 %d: %d %d %d\n",
+    //				   flag,xaxis[i],yaxis[i],zaxis[i]);
+    
+    if (flag) continue;
+
+    // assign xyz axis via 1-2 and 1-3 connected atoms
+
+    for (iframe = 0; iframe < nframe; iframe++) {
+      xtype = xpole[itype][iframe];
+      ytype = ypole[itype][iframe];
+      ztype = zpole[itype][iframe];
+      for (j12 = 0; j12 < nspecial[i][0]; j12++) {
+	//jneigh = special[i][j12];
+        jneigh = bondneigh[j12];
+	j = atom->map(jneigh);
+	if (j < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+	jtype = amtype[j];
+	if (jtype == ztype) {
+	  for (k13 = nspecial[i][0]; k13 < nspecial[i][1]; k13++) {
+	    //kneigh = special[i][k13];
+            kneigh = angleneigh[k13];
+	    k = atom->map(kneigh);
+	    if (k < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+	    ktype = amtype[k];
+	    path = false;
+	    for (m12 = 0; m12 < nspecial[k][0]; m12++)
+	      if (special[k][m12] == jneigh) path = true;
+	    if (!path) continue;
+	    
+	    if (ktype == xtype) {
+	      if (ytype == 0 && !flag) {
+		//if (ytype == 0) {
+		flag = 1;
+		zaxis[i] = jneigh;
+		xaxis[i] = kneigh;
+		yaxis[i] = 0;
+		polaxe[i] = mpaxis[itype][iframe];
+		for (j = 0; j < 13; j++)
+		  pole[i][j] = fpole[itype][iframe][j];
+		//if (nframe > 1)
+		// printf("KMPOLEC: id %d itype %d iframe %d nframe %d "
+		//	 "xyzaxis %d %d %d\n",
+		//	 atom->tag[i],itype,iframe+1,nframe,
+		//	 xaxis[i],yaxis[i],zaxis[i]);
+	      } else {
+		for (m13 = nspecial[i][0]; m13 < nspecial[i][1]; m13++) {
+		  if (m13 == k13) continue;
+		  //mneigh = special[i][m13];
+                  mneigh = angleneigh[m13];
+		  m = atom->map(mneigh);
+		  if (m < 0)
+		    error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+		  mtype = amtype[m];
+		  path = false;
+		  for (m12 = 0; m12 < nspecial[m][0]; m12++)
+		    if (special[m][m12] == jneigh) path = true;
+		  if (!path) continue;
+		  if (mtype == ytype && !flag) {
+		    //if (mtype == ytype) {
+		    flag = 1;
+		    zaxis[i] = jneigh;
+		    xaxis[i] = kneigh;
+		    yaxis[i] = mneigh;
+		    polaxe[i] = mpaxis[itype][iframe];
+		    for (j = 0; j < 13; j++)
+		      pole[i][j] = fpole[itype][iframe][j];
+		    //if (nframe > 1)
+		    //printf("KMPOLED: id %d itype %d iframe %d nframe %d "
+		    //	     "xyzaxis %d %d %d\n",
+		    //	     atom->tag[i],itype,iframe+1,nframe,
+		    //	     xaxis[i],yaxis[i],zaxis[i]);
+		  }
+		}
+	      }
+	    }
+	  }
+	}
+      }
+    }
+
+    if (flag) continue;
+
+    // assign xyz axis via only a z-defining atom
+
+    for (iframe = 0; iframe < nframe; iframe++) {
+      xtype = xpole[itype][iframe];
+      ytype = ypole[itype][iframe];
+      ztype = zpole[itype][iframe];
+      for (j12 = 0; j12 < nspecial[i][0]; j12++) {
+	//jneigh = special[i][j12];
+        jneigh = bondneigh[j12];
+	j = atom->map(jneigh);
+	if (j < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+	jtype = amtype[j];
+	if (jtype == ztype) {
+	  if (xtype == 0 && !flag) {
+	    //if (xtype == 0) {
+	    flag = 1;
+	    zaxis[i] = jtype;
+	    xaxis[i] = yaxis[i] = 0;
+	    polaxe[i] = mpaxis[itype][iframe];
+	    for (j = 0; j < 13; j++)
+	      pole[i][j] = fpole[itype][iframe][j];
+	    //if (nframe > 1)
+	    //printf("KMPOLEE: id %d itype %d iframe %d nframe %d "
+	    //	     "xyzaxis %d %d %d\n",
+	    //	     atom->tag[i],itype,iframe+1,nframe,
+	    //	     xaxis[i],yaxis[i],zaxis[i]);
+	  }
+	}
+      }
+    }
+
+    if (flag) continue;
+
+    // assign xyz axis via no connected atoms
+
+    for (iframe = 0; iframe < nframe; iframe++) {
+      xtype = xpole[itype][iframe];
+      ytype = ypole[itype][iframe];
+      ztype = zpole[itype][iframe];
+      if (ztype == 0 && !flag) {
+	//if (ztype == 0) {
+	flag = 1;
+	zaxis[i] = xaxis[i] = yaxis[i] = 0;
+	polaxe[i] = mpaxis[itype][iframe];
+	for (j = 0; j < 13; j++)
+	  pole[i][j] = fpole[itype][iframe][j];
+	//if (nframe > 1)
+	//printf("KMPOLEF: id %d itype %d iframe %d nframe %d "
+	//	 "xyzaxis %d %d %d\n",
+	//	 atom->tag[i],itype,iframe+1,nframe,
+	//	 xaxis[i],yaxis[i],zaxis[i]);
+      }
+    }
+
+    if (flag) continue;
+
+    // flag error if could not assign xyz axis
+
+    nmissing++;
+  }
+
+  // DEBUG
+
+  /*
+  for (i = 0; i < nlocal; i++)
+    if (atom->tag[i] == 68)
+    printf("KMPOLE %d %d: %g %g %g %g: %g %g %g %g: %g %g %g %g: %g\n",
+	   i,atom->tag[i],
+	   pole[i][0],pole[i][1],pole[i][2],pole[i][3],
+	   pole[i][4],pole[i][5],pole[i][6],pole[i][7],
+	   pole[i][8],pole[i][9],pole[i][10],pole[i][11],
+	   pole[i][12]);
+  */
+  
+  // error check on missing settings
+
+  int nmissing_all;
+  MPI_Allreduce(&nmissing,&nmissing_all,1,MPI_INT,MPI_SUM,world);
+  if (nmissing_all) {
+    char str[128];
+    sprintf(str,"Pair amoeba multipole settings missing %d\n",nmissing_all);
+    error->all(FLERR,str);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   chkpole inverts atomic multipole moments as necessary
+   at sites with chiral local reference frame definitions
+   called every timestep for each atom I
+------------------------------------------------------------------------- */
+
+void PairAmoeba::chkpole(int i)
+{
+  bool check;
+  int ia,ib,ic,id;
+  double xad,yad,zad;
+  double xbd,ybd,zbd;
+  double xcd,ycd,zcd;
+  double c1,c2,c3,vol;
+
+  polaxe = atom->ivector[index_polaxe];
+  double **pole = fixpole->astore;
+
+  // test for chirality inversion
+  // if not, return
+
+  check = true;
+  if (polaxe[i] != ZTHENX) check = false;
+  if (yaxis[i] == 0) check = false;
+  if (!check) return;
+
+  ib = zaxis2local[i];
+  ic = xaxis2local[i];
+  id = yaxis2local[i];
+
+  // compute the signed parallelpiped volume at chiral site
+
+  double **x = atom->x;
+
+  xad = x[i][0] - x[id][0];
+  yad = x[i][1] - x[id][1];
+  zad = x[i][2] - x[id][2];
+  xbd = x[ib][0] - x[id][0];
+  ybd = x[ib][1] - x[id][1];
+  zbd = x[ib][2] - x[id][2];
+  xcd = x[ic][0] - x[id][0];
+  ycd = x[ic][1] - x[id][1];
+  zcd = x[ic][2] - x[id][2];
+  c1 = ybd*zcd - zbd*ycd;
+  c2 = ycd*zad - zcd*yad;
+  c3 = yad*zbd - zad*ybd;
+  vol = xad*c1 + xbd*c2 + xcd*c3;
+
+  // invert atomic multipole components involving the y-axis
+  // flip sign in permanent yaxis, not yaxis2local
+
+  int k = yaxis[i];
+  if ((k < 0 && vol > 0.0) || (k > 0 && vol < 0.0)) {
+    yaxis[i] = -k;
+    pole[i][2] = -pole[i][2];
+    pole[i][5] = -pole[i][5];
+    pole[i][7] = -pole[i][7];
+    pole[i][9] = -pole[i][9];
+    pole[i][11] = -pole[i][11];
+  }
+
+  // DEBUG
+
+  /*
+  if (atom->tag[i] == 68)
+  printf("CHKPOLE %d %d: %g %g %g %g: %g %g %g %g: %g %g %g %g: %g\n",
+	 i,atom->tag[i],
+	 pole[i][0],pole[i][1],pole[i][2],pole[i][3],
+	 pole[i][4],pole[i][5],pole[i][6],pole[i][7],
+	 pole[i][8],pole[i][9],pole[i][10],pole[i][11],
+	 pole[i][12]);
+  */
+}
+
+/* ----------------------------------------------------------------------
+   rotmat finds the rotation matrix that rotates the local
+   coordinate system into the global frame at a multipole site
+   called every timestep for each atom I
+------------------------------------------------------------------------- */
+
+void PairAmoeba::rotmat(int i)
+{
+  int ii;
+  int ix,iy,iz;
+  double r,dot;
+  double xi,yi,zi;
+  double dx,dy,dz;
+  double dx1,dy1,dz1;
+  double dx2,dy2,dz2;
+  double dx3,dy3,dz3;
+
+  polaxe = atom->ivector[index_polaxe];
+
+  // get coordinates and frame definition for the multipole site
+
+  double **x = atom->x;
+
+  xi = x[i][0];
+  yi = x[i][1];
+  zi = x[i][2];
+
+  iz = zaxis2local[i];
+  ix = xaxis2local[i];
+  iy = yaxis2local[i];
+
+  // use the identity matrix as the default rotation matrix
+
+  rotate[0][0] = 1.0;
+  rotate[0][1] = 0.0;
+  rotate[0][2] = 0.0;
+  rotate[2][0] = 0.0;
+  rotate[2][1] = 0.0;
+  rotate[2][2] = 1.0;
+
+  // z-only frame rotation matrix elements for z-axis only
+
+  if (polaxe[i] == ZONLY) {
+    dx = x[iz][0] - xi;
+    dy = x[iz][1] - yi;
+    dz = x[iz][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[2][0] = dx / r;
+    rotate[2][1] = dy / r;
+    rotate[2][2] = dz / r;
+    dx = 1.0;
+    dy = 0.0;
+    dz = 0.0;
+    dot = rotate[2][0];
+    if (fabs(dot) > 0.866) {
+      dx = 0.0;
+      dy = 1.0;
+      dot = rotate[2][1];
+    }
+    dx = dx - dot*rotate[2][0];
+    dy = dy - dot*rotate[2][1];
+    dz = dz - dot*rotate[2][2];
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[0][0] = dx / r;
+    rotate[0][1] = dy / r;
+    rotate[0][2] = dz / r;
+
+  // z-then-x frame rotation matrix elements for z- and x-axes
+
+  } else if (polaxe[i] == ZTHENX) {
+    dx = x[iz][0] - xi;
+    dy = x[iz][1] - yi;
+    dz = x[iz][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[2][0] = dx / r;
+    rotate[2][1] = dy / r;
+    rotate[2][2] = dz / r;
+    dx = x[ix][0] - xi;
+    dy = x[ix][1] - yi;
+    dz = x[ix][2] - zi;
+    dot = dx*rotate[2][0] + dy*rotate[2][1] + dz*rotate[2][2];
+    dx = dx - dot*rotate[2][0];
+    dy = dy - dot*rotate[2][1];
+    dz = dz - dot*rotate[2][2];
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[0][0] = dx / r;
+    rotate[0][1] = dy / r;
+    rotate[0][2] = dz / r;
+
+  // bisector frame rotation matrix elements for z- and x-axes
+
+  } else if (polaxe[i] == BISECTOR) {
+    dx = x[iz][0] - xi;
+    dy = x[iz][1] - yi;
+    dz = x[iz][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx1 = dx / r;
+    dy1 = dy / r;
+    dz1 = dz / r;
+    dx = x[ix][0] - xi;
+    dy = x[ix][1] - yi;
+    dz = x[ix][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx2 = dx / r;
+    dy2 = dy / r;
+    dz2 = dz / r;
+    dx = dx1 + dx2;
+    dy = dy1 + dy2;
+    dz = dz1 + dz2;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[2][0] = dx / r;
+    rotate[2][1] = dy / r;
+    rotate[2][2] = dz / r;
+    dot = dx2*rotate[2][0] + dy2*rotate[2][1] + dz2*rotate[2][2];
+    dx = dx2 - dot*rotate[2][0];
+    dy = dy2 - dot*rotate[2][1];
+    dz = dz2 - dot*rotate[2][2];
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[0][0] = dx / r;
+    rotate[0][1] = dy / r;
+    rotate[0][2] = dz / r;
+
+  // z-bisect frame rotation matrix elements for z- and x-axes
+
+  } else if (polaxe[i] == ZBISECT) {
+    dx = x[iz][0] - xi;
+    dy = x[iz][1] - yi;
+    dz = x[iz][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[2][0] = dx / r;
+    rotate[2][1] = dy / r;
+    rotate[2][2] = dz / r;
+    dx = x[ix][0] - xi;
+    dy = x[ix][1] - yi;
+    dz = x[ix][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx1 = dx / r;
+    dy1 = dy / r;
+    dz1 = dz / r;
+    dx = x[iy][0] - xi;
+    dy = x[iy][1] - yi;
+    dz = x[iy][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx2 = dx / r;
+    dy2 = dy / r;
+    dz2 = dz / r;
+    dx = dx1 + dx2;
+    dy = dy1 + dy2;
+    dz = dz1 + dz2;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx = dx / r;
+    dy = dy / r;
+    dz = dz / r;
+    dot = dx*rotate[2][0] + dy*rotate[2][1] + dz*rotate[2][2];
+    dx = dx - dot*rotate[2][0];
+    dy = dy - dot*rotate[2][1];
+    dz = dz - dot*rotate[2][2];
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[0][0] = dx / r;
+    rotate[0][1] = dy / r;
+    rotate[0][2] = dz / r;
+
+  // 3-fold frame rotation matrix elements for z- and x-axes
+
+  } else if (polaxe[i] == THREEFOLD) {
+    dx = x[iz][0] - xi;
+    dy = x[iz][1] - yi;
+    dz = x[iz][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx1 = dx / r;
+    dy1 = dy / r;
+    dz1 = dz / r;
+    dx = x[ix][0] - xi;
+    dy = x[ix][1] - yi;
+    dz = x[ix][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx2 = dx / r;
+    dy2 = dy / r;
+    dz2 = dz / r;
+    dx = x[iy][0] - xi;
+    dy = x[iy][1] - yi;
+    dz = x[iy][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx3 = dx / r;
+    dy3 = dy / r;
+    dz3 = dz / r;
+    dx = dx1 + dx2 + dx3;
+    dy = dy1 + dy2 + dy3;
+    dz = dz1 + dz2 + dz3;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[2][0] = dx / r;
+    rotate[2][1] = dy / r;
+    rotate[2][2] = dz / r;
+    dot = dx2*rotate[2][0] + dy2*rotate[2][1] + dz2*rotate[2][2];
+    dx = dx2 - dot*rotate[2][0];
+    dy = dy2 - dot*rotate[2][1];
+    dz = dz2 - dot*rotate[2][2];
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[0][0] = dx / r;
+    rotate[0][1] = dy / r;
+    rotate[0][2] = dz / r;
+  }
+
+  // finally, find rotation matrix elements for the y-axis
+
+  rotate[1][0] = rotate[0][2]*rotate[2][1] - rotate[0][1]*rotate[2][2];
+  rotate[1][1] = rotate[0][0]*rotate[2][2] - rotate[0][2]*rotate[2][0];
+  rotate[1][2] = rotate[0][1]*rotate[2][0] - rotate[0][0]*rotate[2][1];
+
+  // DEBUG
+
+  /*
+  if (atom->tag[i] == 68)
+  printf("ROTMAT %d %d: %d: %d %d %d: %d %d %d: %g %g %g: %g %g %g: %g %g %g\n",
+	 i,atom->tag[i],polaxe[i],ix,iy,iz,atom->tag[ix],atom->tag[iy],atom->tag[iz],
+	 rotate[0][0],rotate[0][1],rotate[0][2],
+	 rotate[1][0],rotate[1][1],rotate[1][2],
+	 rotate[2][0],rotate[2][1],rotate[2][2]);
+  */
+}
+
+/* ----------------------------------------------------------------------
+   rotsite rotates the local frame atomic multipoles at a
+   specified site into the global coordinate frame by applying a rotation matrix
+   called every timestep for each atom Isite
+------------------------------------------------------------------------- */
+
+void PairAmoeba::rotsite(int isite)
+{
+  int i,j,k,m;
+  double mp[3][3];
+  double rp[3][3];
+
+  double **pole = fixpole->astore;
+
+  // monopoles have the same value in any coordinate frame
+
+  rpole[isite][0] = pole[isite][0];
+
+  // rotate the dipoles to the global coordinate frame
+
+  for (i = 1; i <= 3; i++) {
+    rpole[isite][i] = 0.0;
+    for (j = 1; j <= 3; j++)
+      rpole[isite][i] += pole[isite][j] * rotate[j-1][i-1];
+  }
+
+  // rotate the quadrupoles to the global coordinate frame
+
+  k = 4;
+  for (i = 0; i < 3; i++) {
+    for (j = 0; j < 3; j++) {
+      mp[j][i] = pole[isite][k];
+      rp[j][i] = 0.0;
+      k++;
+    }
+  }
+
+  for (i = 0; i < 3; i++) {
+    for (j = 0; j < 3; j++) {
+      if (j < i) rp[j][i] = rp[i][j];
+      else {
+        for (k = 0; k < 3; k++)
+          for (m = 0; m < 3; m++)
+            rp[j][i] += rotate[k][i]*rotate[m][j] * mp[m][k];
+      }
+    }
+  }
+
+  k = 4;
+  for (i = 0; i < 3; i++) {
+    for (j = 0; j < 3; j++) {
+      rpole[isite][k] = rp[j][i];
+      k++;
+    }
+  }
+
+  // DEBUG
+
+  /*
+  i = isite;
+  if (atom->tag[i] == 68)
+  printf("ROTSITE %d %d: %g %g %g %g: %g %g %g %g: %g %g %g %g: %g\n",
+	 i,atom->tag[i],
+	 rpole[i][0],rpole[i][1],rpole[i][2],rpole[i][3],
+	 rpole[i][4],rpole[i][5],rpole[i][6],rpole[i][7],
+	 rpole[i][8],rpole[i][9],rpole[i][10],rpole[i][11],
+	 rpole[i][12]);
+  */
+}
+
+/* ----------------------------------------------------------------------
+   scan standard neighbor list and make it compatible with 1-5 neighbors
+   if IJ entry is a 1-2,1-3,1-4 neighbor then adjust offset to SBBITS15
+   else scan special15 to see if a 1-5 neighbor and adjust offset to SBBITS15
+   else do nothing to IJ entry
+------------------------------------------------------------------------- */
+
+void PairAmoeba::add_onefive_neighbors()
+{
+  int i,j,k,ii,jj,which,inum,jnum,n15;
+  tagint jtag;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *list15;
+
+  // test for overflow of reduced allowed size of neighbor list
+
+  if (atom->nlocal + atom->nghost > NEIGHMASK15)
+    error->one(FLERR,"Pair amoeba neighbor list overflow");
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // reset special neighbor flags to include 1-5 neighbors
+
+  tagint *tag = atom->tag;
+  int *nspecial15 = atom->nspecial15;
+  int **special15 = atom->special15;
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    n15 = nspecial15[i];
+    list15 = special15[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      which = j >> SBBITS & 3;
+      j &= NEIGHMASK;
+      jtag = tag[j];
+
+      //if (atom->tag[i] == 1 && which)
+      // 	printf("ONEFIVE tags %d %d ij %d %d which %d jlist %d\n",
+      // 	       atom->tag[i],atom->tag[j],i,j,which,jlist[jj]);
+      
+      if (!which) {
+	for (k = 0; k < n15; k++) {
+	  if (list15[k] == jtag) {
+	    which = 4;
+	    break;
+	  }
+	}
+      }
+
+      if (which) jlist[jj] = j ^ (which << SBBITS15);
+      int newwhich = sbmask15(jlist[jj]);
+      
+      //if (atom->tag[i] == 1 && which)
+      // 	printf("  AFTER tags %d %d ij %d %d which %d jlist %d newwhich %d\n",
+      //	       atom->tag[i],atom->tag[j],i,j,which,jlist[jj],newwhich);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   update local indices of hydrogen neighbors for owned and ghost atoms
+   ired2local = used for offset of hydrogen positions in Vdwl term
+   called on reneighboring steps, only for AMOEBA
+------------------------------------------------------------------------- */
+
+void PairAmoeba::find_hydrogen_neighbors()
+{
+  int index;
+
+  // grab current ptr for ired
+  // ired[i] = atom ID that atom I is bonded to
+  // ired2local[i] = local index of that atom
+  // for furthest away ghost atoms, bond partner can be missing
+  // in that case ired2local = -1, but only an error if accessed in hal()
+
+  ired = atom->ivector[index_ired];
+
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+  int nmissing = 0;
+
+  for (int i = 0; i < nall; i++) {
+    if (ired[i] == 0) ired2local[i] = i;
+    else {
+      index = atom->map(ired[i]);
+      if (index >= 0) index = domain->closest_image(i,index);
+      ired2local[i] = index;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   update local indices of bond topology neighbors for owned atoms
+   xyz axis2local = used for multipole orientation
+   called on reneighboring steps
+------------------------------------------------------------------------- */
+
+void PairAmoeba::find_multipole_neighbors()
+{
+  int index;
+
+  // grab current pts for xaxis,yaxis,zaxis
+  // xyz axis[i] = atom IDs that atom I uses for its multipole orientation
+
+  xaxis = atom->ivector[index_xaxis];
+  yaxis = atom->ivector[index_xaxis];
+  zaxis = atom->ivector[index_zaxis];
+
+  int nlocal = atom->nlocal;
+  int nmissing = 0;
+
+  // NOTE: are some of xyz axis not atom IDs, e.g. if has no bonds
+
+  for (int i = 0; i < nlocal; i++) {
+    index = atom->map(xaxis[i]);
+    if (index == -1) nmissing++;
+    else {
+      index = domain->closest_image(i,index);
+      xaxis2local[i] = index;
+    }
+
+    index = atom->map(yaxis[i]);
+    if (index == -1) nmissing++;
+    else {
+      index = domain->closest_image(i,index);
+      yaxis2local[i] = index;
+    }
+
+    index = atom->map(zaxis[i]);
+    if (index == -1) nmissing++;
+    else {
+      index = domain->closest_image(i,index);
+      zaxis2local[i] = index;
+    }
+  }
+
+  // error check on missing neighbors
+
+  int nmissing_all;
+  MPI_Allreduce(&nmissing,&nmissing_all,1,MPI_INT,MPI_SUM,world);
+  if (nmissing_all) {
+    char str[128];
+    sprintf(str,"Pair amoeba multipole neighbors missing %d\n",nmissing_all);
+    error->all(FLERR,str);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   torque2force takes the torque values on a single site defined by
+   a local coordinate frame and converts to Cartesian forces on
+   the original site and sites specifying the local frame, also
+   gives the x,y,z-force components needed for virial computation
+
+   force distribution for the 3-fold local frame by Chao Lu,
+   Ponder Lab, Washington University, July 2016
+
+   literature reference:
+
+   P. L. Popelier and A. J. Stone, "Formulae for the First and
+   Second Derivatives of Anisotropic Potentials with Respect to
+   Geometrical Parameters", Molecular Physics, 82, 411-425 (1994)
+
+   C. Segui, L. G. Pedersen and T. A. Darden, "Towards an Accurate
+   Representation of Electrostatics in Classical Force Fields:
+   Efficient Implementation of Multipolar Interactions in
+   Biomolecular Simulations", Journal of Chemical Physics, 120,
+   73-87 (2004)
+
+   i = single site = local atom index
+   trq = torque on that atom
+   frc xyz = returned xyz force components
+   f = force vector for local atoms, multiple atoms will be updated
+------------------------------------------------------------------------- */
+
+void PairAmoeba::torque2force(int i, double *trq, 
+                              double *frcx, double *frcy, double *frcz,
+                              double **f)
+{
+  int j;
+  int ia,ib,ic,id;
+  int axetyp;
+  double du,dv,dw,dot;
+  double usiz,vsiz,wsiz;
+  double psiz,rsiz,ssiz;
+  double t1siz,t2siz;
+  double uvsiz,uwsiz,vwsiz;
+  double ursiz,ussiz;
+  double vssiz,wssiz;
+  double delsiz,dphiddel;
+  double uvcos,uwcos,urcos;
+  double vwcos,vscos,wscos;
+  double upcos,vpcos,wpcos;
+  double rwcos,rucos,rvcos;
+  double ut1cos,ut2cos;
+  double uvsin,uwsin,ursin;
+  double vwsin,vssin,wssin;
+  double rwsin,rusin,rvsin;
+  double ut1sin,ut2sin;
+  double dphidu,dphidv,dphidw;
+  double dphidr,dphids;
+  double u[3],v[3],w[3];
+  double p[3],r[3],s[3];
+  double t1[3],t2[3];
+  double uv[3],uw[3],vw[3];
+  double ur[3],us[3];
+  double vs[3],ws[3];
+  double del[3],eps[3];
+
+  double **x = atom->x;
+
+  // zero out force components on local frame-defining atoms
+
+  for (j = 0; j < 3; j++) {
+    frcz[j] = 0.0;
+    frcx[j] = 0.0;
+    frcy[j] = 0.0;
+  }
+
+  // get the local frame type and the frame-defining atoms
+
+  polaxe = atom->ivector[index_polaxe];
+  axetyp = polaxe[i];
+  if (axetyp == NOFRAME) return;
+
+  ia = zaxis2local[i];
+  ib = i;
+  ic = xaxis2local[i];
+  id = yaxis2local[i];
+
+  // construct the three rotation axes for the local frame
+
+  u[0] = x[ia][0] - x[ib][0];
+  u[1] = x[ia][1] - x[ib][1];
+  u[2] = x[ia][2] - x[ib][2];
+  usiz = sqrt(u[0]*u[0] + u[1]*u[1] + u[2]*u[2]);
+
+  if (axetyp != ZONLY) {
+    v[0] = x[ic][0] - x[ib][0];
+    v[1] = x[ic][1] - x[ib][1];
+    v[2] = x[ic][2] - x[ib][2];
+    vsiz = sqrt(v[0]*v[0] + v[1]*v[1] + v[2]*v[2]);
+  } else {
+    v[0] = 1.0;
+    v[1] = 0.0;
+    v[2] = 0.0;
+    vsiz = 1.0;
+    dot = u[0] / usiz;
+    if (fabs(dot) > 0.866) {
+      v[0] = 0.0;
+      v[1] = 1.0;
+    }
+  }
+
+  if (axetyp == ZBISECT || axetyp == THREEFOLD) {
+    w[0] = x[id][0] - x[ib][0];
+    w[1] = x[id][1] - x[ib][1];
+    w[2] = x[id][2] - x[ib][2];
+  } else {
+    w[0] = u[1]*v[2] - u[2]*v[1];
+    w[1] = u[2]*v[0] - u[0]*v[2];
+    w[2] = u[0]*v[1] - u[1]*v[0];
+  }
+
+  wsiz = sqrt(w[0]*w[0] + w[1]*w[1] + w[2]*w[2]);
+
+  for (j = 0; j < 3; j++) {
+    u[j] /= usiz;
+    v[j] /= vsiz;
+    w[j] /= wsiz;
+  }
+
+  // build some additional axes needed for the Z-Bisect method
+
+  if (axetyp == ZBISECT) {
+    r[0] = v[0] + w[0];
+    r[1] = v[1] + w[1];
+    r[2] = v[2] + w[2];
+    rsiz = sqrt(r[0]*r[0] + r[1]*r[1] + r[2]*r[2]);
+    s[0] = u[1]*r[2] - u[2]*r[1];
+    s[1] = u[2]*r[0] - u[0]*r[2];
+    s[2] = u[0]*r[1] - u[1]*r[0];
+    ssiz = sqrt(s[0]*s[0] + s[1]*s[1] + s[2]*s[2]);
+    for (j = 0; j < 3; j++) {
+      r[j] /= rsiz;
+      s[j] /= ssiz;
+    }
+  }
+
+  // find the perpendicular and angle for each pair of axes
+
+  uv[0] = v[1]*u[2] - v[2]*u[1];
+  uv[1] = v[2]*u[0] - v[0]*u[2];
+  uv[2] = v[0]*u[1] - v[1]*u[0];
+  uvsiz = sqrt(uv[0]*uv[0] + uv[1]*uv[1] + uv[2]*uv[2]);
+  uw[0] = w[1]*u[2] - w[2]*u[1];
+  uw[1] = w[2]*u[0] - w[0]*u[2];
+  uw[2] = w[0]*u[1] - w[1]*u[0];
+  uwsiz = sqrt(uw[0]*uw[0] + uw[1]*uw[1] + uw[2]*uw[2]);
+  vw[0] = w[1]*v[2] - w[2]*v[1];
+  vw[1] = w[2]*v[0] - w[0]*v[2];
+  vw[2] = w[0]*v[1] - w[1]*v[0];
+  vwsiz = sqrt(vw[0]*vw[0] + vw[1]*vw[1] + vw[2]*vw[2]);
+  for (j = 0; j < 3; j++) {
+    uv[j] /= uvsiz;
+    uw[j] /= uwsiz;
+    vw[j] /= vwsiz;
+  }
+
+  if (axetyp == ZBISECT) {
+    ur[0] = r[1]*u[2] - r[2]*u[1];
+    ur[1] = r[2]*u[0] - r[0]*u[2];
+    ur[2] = r[0]*u[1] - r[1]*u[0];
+    ursiz = sqrt(ur[0]*ur[0] + ur[1]*ur[1] + ur[2]*ur[2]);
+    us[0] = s[1]*u[2] - s[2]*u[1];
+    us[1] = s[2]*u[0] - s[0]*u[2];
+    us[2] = s[0]*u[1] - s[1]*u[0];
+    ussiz = sqrt(us[0]*us[0] + us[1]*us[1] + us[2]*us[2]);
+    vs[0] = s[1]*v[2] - s[2]*v[1];
+    vs[1] = s[2]*v[0] - s[0]*v[2];
+    vs[2] = s[0]*v[1] - s[1]*v[0];
+    vssiz = sqrt(vs[0]*vs[0] + vs[1]*vs[1] + vs[2]*vs[2]);
+    ws[0] = s[1]*w[2] - s[2]*w[1];
+    ws[1] = s[2]*w[0] - s[0]*w[2];
+    ws[2] = s[0]*w[1] - s[1]*w[0];
+    wssiz = sqrt(ws[0]*ws[0] + ws[1]*ws[1] + ws[2]*ws[2]);
+    for (j = 0; j < 3; j++) {
+      ur[j] /= ursiz;
+      us[j] /= ussiz;
+      vs[j] /= vssiz;
+      ws[j] /= wssiz;
+    }
+  }
+
+  // get sine and cosine of angles between the rotation axes
+
+  uvcos = u[0]*v[0] + u[1]*v[1] + u[2]*v[2];
+  uvsin = sqrt(1.0 - uvcos*uvcos);
+  uwcos = u[0]*w[0] + u[1]*w[1] + u[2]*w[2];
+  uwsin = sqrt(1.0 - uwcos*uwcos);
+  vwcos = v[0]*w[0] + v[1]*w[1] + v[2]*w[2];
+  vwsin = sqrt(1.0 - vwcos*vwcos);
+  if (axetyp == ZBISECT) {
+    urcos = u[0]*r[0] + u[1]*r[1] + u[2]*r[2];
+    ursin = sqrt(1.0 - urcos*urcos);
+    vscos = v[0]*s[0] + v[1]*s[1] + v[2]*s[2];
+    vssin = sqrt(1.0 - vscos*vscos);
+    wscos = w[0]*s[0] + w[1]*s[1] + w[2]*s[2];
+    wssin = sqrt(1.0 - wscos*wscos);
+  }
+
+  // compute the projection of v and w onto the ru-plane
+
+  if (axetyp == ZBISECT) {
+    for (j = 0; j < 3; j++) {
+      t1[j] = v[j] - s[j]*vscos;
+      t2[j] = w[j] - s[j]*wscos;
+    }
+    t1siz = sqrt(t1[0]*t1[0] + t1[1]*t1[1] + t1[2]*t1[2]);
+    t2siz = sqrt(t2[0]*t2[0] + t2[1]*t2[1] + t2[2]*t2[2]);
+    for (j = 0; j < 3; j++) {
+      t1[j] /= t1siz;
+      t2[j] /= t2siz;
+    }
+    ut1cos = u[0]*t1[0] + u[1]*t1[1] + u[2]*t1[2];
+    ut1sin = sqrt(1.0 - ut1cos*ut1cos);
+    ut2cos = u[0]*t2[0] + u[1]*t2[1] + u[2]*t2[2];
+    ut2sin = sqrt(1.0 - ut2cos*ut2cos);
+  }
+
+  // negative of dot product of torque with unit vectors gives
+  // result of infinitesimal rotation along these vectors
+
+  dphidu = -trq[0]*u[0] - trq[1]*u[1] - trq[2]*u[2];
+  dphidv = -trq[0]*v[0] - trq[1]*v[1] - trq[2]*v[2];
+  dphidw = -trq[0]*w[0] - trq[1]*w[1] - trq[2]*w[2];
+  if (axetyp == ZBISECT) {
+    dphidr = -trq[0]*r[0] - trq[1]*r[1] - trq[2]*r[2];
+    dphids = -trq[0]*s[0] - trq[1]*s[1] - trq[2]*s[2];
+  }
+
+  // force distribution for the Z-Only local coordinate method
+
+  if (axetyp == ZONLY) {
+    for (j = 0; j < 3; j++) {
+      du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
+      f[ia][j] += du;
+      f[ib][j] -= du;
+      frcz[j] += du;
+    }
+
+  // force distribution for the Z-then-X local coordinate method
+
+  } else if (axetyp == ZTHENX) {
+    for (j = 0; j < 3; j++) {
+      du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
+      dv = -uv[j]*dphidu/(vsiz*uvsin);
+      f[ia][j] += du;
+      f[ic][j] += dv;
+      f[ib][j] -= du + dv;
+      frcz[j] += du;
+      frcx[j] += dv;
+    }
+
+  // force distribution for the Bisector local coordinate method
+
+  } else if (axetyp == BISECTOR) {
+    for (j = 0; j < 3; j++) {
+      du = uv[j]*dphidv/(usiz*uvsin) + 0.5*uw[j]*dphidw/usiz;
+      dv = -uv[j]*dphidu/(vsiz*uvsin) + 0.5*vw[j]*dphidw/vsiz;
+      f[ia][j] += du;
+      f[ic][j] += dv;
+      f[ib][j] -= du + dv;
+      frcz[j] += du;
+      frcx[j] += dv;
+    }
+
+  // force distribution for the Z-Bisect local coordinate method
+
+  } else if (axetyp == ZBISECT) {
+    for (j = 0; j < 3; j++) {
+      du = ur[j]*dphidr/(usiz*ursin) + us[j]*dphids/usiz;
+      dv = (vssin*s[j]-vscos*t1[j])*dphidu / (vsiz*(ut1sin+ut2sin));
+      dw = (wssin*s[j]-wscos*t2[j])*dphidu / (wsiz*(ut1sin+ut2sin));
+      f[ia][j] += du;
+      f[ic][j] += dv;
+      f[id][j] += dw;
+      f[ib][j] -= du + dv + dw;
+      frcz[j] += du;
+      frcx[j] += dv;
+      frcy[j] += dw;
+    }
+
+  // force distribution for the 3-Fold local coordinate method
+
+  } else if (axetyp == THREEFOLD) {
+    p[0] = u[0] + v[0] + w[0];
+    p[1] = u[1] + v[1] + w[1];
+    p[2] = u[2] + v[2] + w[2];
+    psiz = sqrt(p[0]*p[0] + p[1]*p[1] + p[2]*p[2]) ;
+    for (j = 0; j < 3; j++) p[j] /= psiz;
+
+    wpcos = w[0]*p[0] + w[1]*p[1] + w[2]*p[2];
+    upcos = u[0]*p[0] + u[1]*p[1] + u[2]*p[2];
+    vpcos = v[0]*p[0] + v[1]*p[1] + v[2]*p[2];
+    r[0] = u[0] + v[0];
+    r[1] = u[1] + v[1];
+    r[2] = u[2] + v[2];
+    rsiz = sqrt(r[0]*r[0] + r[1]*r[1] + r[2]*r[2]);
+    for (j = 0; j < 3; j++) r[j] /= rsiz;
+
+    rwcos = r[0]*w[0] + r[1]*w[1] + r[2]*w[2];
+    rwsin = sqrt(1.0 - rwcos*rwcos);
+    dphidr = -trq[0]*r[0] - trq[1]*r[1] - trq[2]*r[2];
+    del[0] = r[1]*w[2] - r[2]*w[1];
+    del[1] = r[2]*w[0] - r[0]*w[2] ;
+    del[2] = r[0]*w[1] - r[1]*w[0];
+    delsiz = sqrt(del[0]*del[0] + del[1]*del[1] + del[2]*del[2]);
+    for (j = 0; j < 3; j++) del[j] /= delsiz;
+
+    dphiddel = -trq[0]*del[0] - trq[1]*del[1] - trq[2]*del[2];
+    eps[0] = del[1]*w[2] - del[2]*w[1];
+    eps[1] = del[2]*w[0] - del[0]*w[2];
+    eps[2] = del[0]*w[1] - del[1]*w[0];
+    for (j = 0; j < 3; j++) {
+      dw = del[j]*dphidr/(wsiz*rwsin) + eps[j]*dphiddel*wpcos/(wsiz*psiz);
+      f[id][j] += dw;
+      f[ib][j] -= dw;
+      frcy[j] += dw;
+    }
+    r[0] = v[0] + w[0];
+    r[1] = v[1] + w[1];
+    r[2] = v[2] + w[2];
+    rsiz = sqrt(r[0]*r[0] + r[1]*r[1] + r[2]*r[2]);
+    for (j = 0; j < 3; j++) r[j] /= rsiz;
+
+    rucos = r[0]*u[0] + r[1]*u[1] + r[2]*u[2];
+    rusin = sqrt(1.0 - rucos*rucos) ;
+    dphidr = -trq[0]*r[0] - trq[1]*r[1] - trq[2]*r[2];
+    del[0] = r[1]*u[2] - r[2]*u[1];
+    del[1] = r[2]*u[0] - r[0]*u[2];
+    del[2] = r[0]*u[1] - r[1]*u[0];
+    delsiz = sqrt(del[0]*del[0] + del[1]*del[1] + del[2]*del[2]);
+    for (j = 0; j < 3; j++) del[j] /= delsiz;
+
+    dphiddel = -trq[0]*del[0] - trq[1]*del[1] - trq[2]*del[2];
+    eps[0] = del[1]*u[2] - del[2]*u[1];
+    eps[1] = del[2]*u[0] - del[0]*u[2];
+    eps[2] = del[0]*u[1] - del[1]*u[0];
+    for (j = 0; j < 3; j++) {
+      du = del[j]*dphidr/(usiz*rusin) + eps[j]*dphiddel*upcos/(usiz*psiz);
+      f[ia][j] += du;
+      f[ib][j] -= du;
+      frcz[j] += du;
+    }
+    r[0] = u[0] + w[0];
+    r[1] = u[1] + w[1];
+    r[2] = u[2] + w[2];
+    rsiz = sqrt(r[0]*r[0] + r[1]*r[1] + r[2]*r[2]);
+    for (j = 0; j < 3; j++) r[j] /= rsiz;
+
+    rvcos = r[0]*v[0] + r[1]*v[1] + r[2]*v[2] ;
+    rvsin = sqrt(1.0 - rvcos*rvcos);
+    dphidr = -trq[0]*r[0] - trq[1]*r[1] - trq[2]*r[2];
+    del[0] = r[1]*v[2] - r[2]*v[1];
+    del[1] = r[2]*v[0] - r[0]*v[2];
+    del[2] = r[0]*v[1] - r[1]*v[0];
+    delsiz = sqrt(del[0]*del[0] + del[1]*del[1] + del[2]*del[2]);
+    for (j = 0; j < 3; j++) del[j] /= delsiz;
+
+    dphiddel = -trq[0]*del[0] - trq[1]*del[1] - trq[2]*del[2];
+    eps[0] = del[1]*v[2] - del[2]*v[1];
+    eps[1] = del[2]*v[0] - del[0]*v[2];
+    eps[2] = del[0]*v[1] - del[1]*v[0];
+    for (j = 0; j < 3; j++) {
+      dv = del[j]*dphidr/(vsiz*rvsin) + eps[j]*dphiddel*vpcos/(vsiz*psiz);
+      f[ic][j] += dv;
+      f[ib][j] -= dv;
+      frcx[j] += dv;
+    }
+  }
+}
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
new file mode 100644
index 0000000000..a82f390a84
--- /dev/null
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -0,0 +1,535 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "angle_amoeba.h"
+
+#include <cmath>
+#include <cstring>
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+AngleAmoeba::AngleAmoeba(LAMMPS *lmp) : Angle(lmp) 
+{
+  pflag = nullptr;
+  theta0 = nullptr;
+  k2 = nullptr;
+  k3 = nullptr;
+  k4 = nullptr;
+  k5 = nullptr;
+  k6 = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+AngleAmoeba::~AngleAmoeba()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+
+    memory->destroy(pflag);
+    memory->destroy(theta0);
+    memory->destroy(k2);
+    memory->destroy(k3);
+    memory->destroy(k4);
+    memory->destroy(k5);
+    memory->destroy(k6);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::compute(int eflag, int vflag)
+{
+  int i1,i2,i3,n,type,tflag;
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double eangle,f1[3],f3[3];
+  double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle;
+  double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
+  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
+
+  eangle = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **anglelist = neighbor->anglelist;
+  int nanglelist = neighbor->nanglelist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < nanglelist; n++) {
+    i1 = anglelist[n][0];
+    i2 = anglelist[n][1];
+    i3 = anglelist[n][2];
+    type = anglelist[n][3];
+
+    // tflag = 0 for "angle", 1 for "anglep" in Tinker PRM file
+    // atom 2 must have 3 bond partners to invoke "anglep" option
+
+    tflag = pflag[type];
+
+    if (tflag && atom->num_bond[i2] == 3) {
+      anglep(i1,i2,i3,type,eflag);
+      continue;
+    }
+
+    // 1st bond
+
+    delx1 = x[i1][0] - x[i2][0];
+    dely1 = x[i1][1] - x[i2][1];
+    delz1 = x[i1][2] - x[i2][2];
+
+    rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+    r1 = sqrt(rsq1);
+
+    // 2nd bond
+
+    delx2 = x[i3][0] - x[i2][0];
+    dely2 = x[i3][1] - x[i2][1];
+    delz2 = x[i3][2] - x[i2][2];
+
+    rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+    r2 = sqrt(rsq2);
+
+    // angle (cos and sin)
+
+    c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+    c /= r1*r2;
+
+    if (c > 1.0) c = 1.0;
+    if (c < -1.0) c = -1.0;
+
+    s = sqrt(1.0 - c*c);
+    if (s < SMALL) s = SMALL;
+    s = 1.0/s;
+
+    // force & energy for angle term
+
+    dtheta = acos(c) - theta0[type];
+    dtheta2 = dtheta*dtheta;
+    dtheta3 = dtheta2*dtheta;
+    dtheta4 = dtheta3*dtheta;
+    dtheta5 = dtheta4*dtheta;
+    dtheta6 = dtheta5*dtheta;
+
+    de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
+      4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
+
+    a = -de_angle*s;
+    a11 = a*c / rsq1;
+    a12 = -a / (r1*r2);
+    a22 = a*c / rsq2;
+
+    f1[0] = a11*delx1 + a12*delx2;
+    f1[1] = a11*dely1 + a12*dely2;
+    f1[2] = a11*delz1 + a12*delz2;
+
+    f3[0] = a22*delx2 + a12*delx1;
+    f3[1] = a22*dely2 + a12*dely1;
+    f3[2] = a22*delz2 + a12*delz1;
+
+    if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
+                 k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+    // apply force to each of 3 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= f1[0] + f3[0];
+      f[i2][1] -= f1[1] + f3[1];
+      f[i2][2] -= f1[2] + f3[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+                         delx1,dely1,delz1,delx2,dely2,delz2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::anglep(int i1, int i2, int i3, int type, int eflag)
+{
+  int i4;
+  tagint i1tag,i3tag,i4tag;
+  double xia,yia,zia,xib,yib,zib,xic,yic,zic,xid,yid,zid;
+  double xad,yad,zad,xbd,ybd,zbd,xcd,ycd,zcd;
+  double xt,yt,zt,rt2;
+  double xip,yip,zip,xap,yap,zap,xcp,ycp,zcp;
+  double rap2,rcp2;
+  double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6;
+  double xm,ym,zm,rm,dot;
+  double cosine,angle;
+  double eangle,deddt;
+  double dedxip,dedyip,dedzip,dpdxia,dpdyia,dpdzia,dpdxic,dpdyic,dpdzic;
+  double delta,delta2,ptrt2,term,terma,termc;
+  double f1[3],f2[3],f3[3],f4[3];
+
+  double **x = atom->x;
+  double **f = atom->f;
+  tagint **bond_atom = atom->bond_atom;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  // i4 = index of third atom that i2 is bonded to
+  
+  i1tag = atom->tag[i1];
+  i3tag = atom->tag[i3];
+
+  for (int ibond = 0; ibond < 3; ibond++) {
+    i4tag = bond_atom[i2][ibond];
+    if (i4tag != i1tag && i4tag != i3tag) break;
+  }
+
+  i4 = atom->map(i4tag);
+  i4 = domain->closest_image(i2,i4);
+
+  // anglep out-of-plane calculation from Tinker
+
+  xia = x[i1][0];
+  yia = x[i1][1];
+  zia = x[i1][2];
+  xib = x[i2][0];
+  yib = x[i2][1];
+  zib = x[i2][2];
+  xic = x[i3][0];
+  yic = x[i3][1];
+  zic = x[i3][2];
+  xid = x[i4][0];
+  yid = x[i4][1];
+  zid = x[i4][2];
+
+  xad = xia - xid;
+  yad = yia - yid;
+  zad = zia - zid;
+  xbd = xib - xid;
+  ybd = yib - yid;
+  zbd = zib - zid;
+  xcd = xic - xid;
+  ycd = yic - yid;
+  zcd = zic - zid;
+
+  xt = yad*zcd - zad*ycd;
+  yt = zad*xcd - xad*zcd;
+  zt = xad*ycd - yad*xcd;
+  rt2 = xt*xt + yt*yt + zt*zt;
+  delta = -(xt*xbd + yt*ybd + zt*zbd) / rt2;
+  xip = xib + xt*delta;
+  yip = yib + yt*delta;
+  zip = zib + zt*delta;
+  xap = xia - xip;
+  yap = yia - yip;
+  zap = zia - zip;
+  xcp = xic - xip;
+  ycp = yic - yip;
+  zcp = zic - zip;
+  rap2 = xap*xap + yap*yap + zap*zap;
+  rcp2 = xcp*xcp + ycp*ycp + zcp*zcp;
+
+  // NOTE: can these be 0.0 ?  what to do?
+
+  if (rap2 == 0.0 || rcp2 == 0.0) return;
+
+  xm = ycp*zap - zcp*yap;
+  ym = zcp*xap - xcp*zap;
+  zm = xcp*yap - ycp*xap;
+  rm = sqrt(xm*xm + ym*ym + zm*zm);
+  rm = MAX(rm,0.0001);
+  dot = xap*xcp + yap*ycp + zap*zcp;
+  cosine = dot / sqrt(rap2*rcp2);
+  cosine = MIN(1.0,MAX(-1.0,cosine));
+
+  // force & energy for angle term
+  
+  dtheta = acos(cosine) - theta0[type];
+  dtheta2 = dtheta*dtheta;
+  dtheta3 = dtheta2*dtheta;
+  dtheta4 = dtheta3*dtheta;
+  dtheta5 = dtheta4*dtheta;
+  dtheta6 = dtheta5*dtheta;
+
+  deddt = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
+    4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
+
+  if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
+               k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+  printf("ANGLEP: %d %d %d %d: eng %g\n",
+         atom->tag[i1],
+         atom->tag[i2],
+         atom->tag[i3],
+         atom->tag[i4],
+         eangle);
+
+  // chain rule terms for first derivative components
+
+  terma = -deddt / (rap2*rm);
+  termc = deddt / (rcp2*rm);
+  f1[0] = terma * (yap*zm-zap*ym);
+  f1[1] = terma * (zap*xm-xap*zm);
+  f1[2] = terma * (xap*ym-yap*xm);
+  f3[0] = termc * (ycp*zm-zcp*ym);
+  f3[1] = termc * (zcp*xm-xcp*zm);
+  f3[2] = termc * (xcp*ym-ycp*xm);
+  dedxip = -f1[0] - f3[0];
+  dedyip = -f1[1] - f3[1];
+  dedzip = -f1[2] - f3[2];
+
+  // chain rule components for the projection of the central atom
+
+  delta2 = 2.0 * delta;
+  ptrt2 = (dedxip*xt + dedyip*yt + dedzip*zt) / rt2;
+  term = (zcd*ybd-ycd*zbd) + delta2*(yt*zcd-zt*ycd);
+  dpdxia = delta*(ycd*dedzip-zcd*dedyip) + term*ptrt2;
+  term = (xcd*zbd-zcd*xbd) + delta2*(zt*xcd-xt*zcd);
+  dpdyia = delta*(zcd*dedxip-xcd*dedzip) + term*ptrt2;
+  term = (ycd*xbd-xcd*ybd) + delta2*(xt*ycd-yt*xcd);
+  dpdzia = delta*(xcd*dedyip-ycd*dedxip) + term*ptrt2;
+  term = (yad*zbd-zad*ybd) + delta2*(zt*yad-yt*zad);
+  dpdxic = delta*(zad*dedyip-yad*dedzip) + term*ptrt2;
+  term = (zad*xbd-xad*zbd) + delta2*(xt*zad-zt*xad);
+  dpdyic = delta*(xad*dedzip-zad*dedxip) + term*ptrt2;
+  term = (xad*ybd-yad*xbd) + delta2*(yt*xad-xt*yad);
+  dpdzic = delta*(yad*dedxip-xad*dedyip) + term*ptrt2;
+
+  // compute derivative components for this interaction
+
+  f1[0] += dpdxia;
+  f1[1] += dpdyia;
+  f1[2] += dpdzia;
+  f2[0] = dedxip;
+  f2[1] = dedyip;
+  f2[2] = dedzip;
+  f3[0] += dpdxic;
+  f3[1] += dpdyic;
+  f3[2] += dpdzic;
+  f4[0] = -f1[0] - f2[0] - f3[0];
+  f4[1] = -f1[1] - f2[1] - f3[1];
+  f4[2] = -f1[2] - f2[2] - f3[2];
+
+  // apply force to each of 4 atoms
+
+  if (newton_bond || i1 < nlocal) {
+    f[i1][0] += f1[0];
+    f[i1][1] += f1[1];
+    f[i1][2] += f1[2];
+  }
+
+  if (newton_bond || i2 < nlocal) {
+    f[i2][0] += f2[0];
+    f[i2][1] += f2[1];
+    f[i2][2] += f2[2];
+  }
+
+  if (newton_bond || i3 < nlocal) {
+    f[i3][0] += f3[0];
+    f[i3][1] += f3[1];
+    f[i3][2] += f3[2];
+  }
+
+  if (newton_bond || i4 < nlocal) {
+    f[i4][0] += f4[0];
+    f[i4][1] += f4[1];
+    f[i4][2] += f4[2];
+  }
+
+  if (evflag) ev_tally4(i1,i2,i3,14,nlocal,newton_bond,eangle,f1,f2,f3,f4);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::allocate()
+{
+  allocated = 1;
+  int n = atom->nangletypes;
+
+  memory->create(pflag,n+1,"angle:pflag");
+  memory->create(theta0,n+1,"angle:theta0");
+  memory->create(k2,n+1,"angle:k2");
+  memory->create(k3,n+1,"angle:k3");
+  memory->create(k4,n+1,"angle:k4");
+  memory->create(k5,n+1,"angle:k5");
+  memory->create(k6,n+1,"angle:k6");
+
+  memory->create(setflag,n+1,"angle:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void AngleAmoeba::coeff(int narg, char **arg)
+{
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error);
+
+  int count = 0;
+  
+  if (narg != 8) error->all(FLERR,"Incorrect args for angle coefficients");
+
+  int pflag_one = utils::inumeric(FLERR,arg[1],false,lmp);
+  double theta0_one = utils::numeric(FLERR,arg[2],false,lmp);
+  double k2_one = utils::numeric(FLERR,arg[3],false,lmp);
+  double k3_one = utils::numeric(FLERR,arg[4],false,lmp);
+  double k4_one = utils::numeric(FLERR,arg[5],false,lmp);
+  double k5_one = utils::numeric(FLERR,arg[6],false,lmp);
+  double k6_one = utils::numeric(FLERR,arg[7],false,lmp);
+
+  // convert theta0 from degrees to radians
+  
+  for (int i = ilo; i <= ihi; i++) {
+    pflag[i] = pflag_one;
+    theta0[i] = theta0_one/180.0 * MY_PI;
+    k2[i] = k2_one;
+    k3[i] = k3_one;
+    k4[i] = k4_one;
+    k5[i] = k5_one;
+    k6[i] = k6_one;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
+
+  for (int i = ilo; i <= ihi; i++) setflag[i] = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleAmoeba::equilibrium_angle(int i)
+{
+  return theta0[i];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleAmoeba::write_restart(FILE *fp)
+{
+  fwrite(&pflag[1],sizeof(int),atom->nangletypes,fp);
+  fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k2[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k3[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k4[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k5[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k6[1],sizeof(double),atom->nangletypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleAmoeba::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    utils::sfread(FLERR,&pflag[1],sizeof(int),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&k2[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&k3[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&k4[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&k5[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&k6[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+  }
+
+  MPI_Bcast(&pflag[1],atom->nangletypes,MPI_INT,0,world);
+  MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k3[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k4[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k5[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k6[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleAmoeba::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %d %g %g %g %g %g %g\n",
+            i,pflag[i],theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i],k5[i],k6[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleAmoeba::single(int type, int i1, int i2, int i3)
+{
+  double **x = atom->x;
+
+  double delx1 = x[i1][0] - x[i2][0];
+  double dely1 = x[i1][1] - x[i2][1];
+  double delz1 = x[i1][2] - x[i2][2];
+  domain->minimum_image(delx1,dely1,delz1);
+  double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1);
+
+  double delx2 = x[i3][0] - x[i2][0];
+  double dely2 = x[i3][1] - x[i2][1];
+  double delz2 = x[i3][2] - x[i2][2];
+  domain->minimum_image(delx2,dely2,delz2);
+  double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2);
+
+  double c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  double s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  double dtheta = acos(c) - theta0[type];
+  double dtheta2 = dtheta*dtheta;
+  double dtheta3 = dtheta2*dtheta;
+  double dtheta4 = dtheta3*dtheta;
+  double dtheta5 = dtheta4*dtheta;
+  double dtheta6 = dtheta5*dtheta;
+
+  double energy = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4
+           + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+  return energy;
+}
diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
new file mode 100644
index 0000000000..66a0c2c6b7
--- /dev/null
+++ b/src/AMOEBA/angle_amoeba.h
@@ -0,0 +1,58 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+// clang-format off
+AngleStyle(amoeba,AngleAmoeba);
+// clang-format on
+#else
+
+#ifndef LMP_ANGLE_AMOEBA_H
+#define LMP_ANGLE_AMOEBA_H
+
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleAmoeba : public Angle {
+ public:
+  AngleAmoeba(class LAMMPS *);
+  virtual ~AngleAmoeba();
+  void compute(int, int);
+  void coeff(int, char **);
+  double equilibrium_angle(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+  double single(int, int, int, int);
+
+ protected:
+  int *pflag;
+  double *theta0, *k2, *k3, *k4, *k5, *k6;
+
+  void anglep(int, int, int, int, int);
+  void allocate();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for angle coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/AMOEBA/atom_vec_amoeba.cpp b/src/AMOEBA/atom_vec_amoeba.cpp
new file mode 100644
index 0000000000..3bb77ac214
--- /dev/null
+++ b/src/AMOEBA/atom_vec_amoeba.cpp
@@ -0,0 +1,237 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "atom_vec_amoeba.h"
+#include "atom.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecAmoeba::AtomVecAmoeba(LAMMPS *lmp) : AtomVec(lmp)
+{
+  molecular = 1;
+  bonds_allow = angles_allow = dihedrals_allow = impropers_allow = 1;
+  mass_type = 1;
+
+  atom->molecule_flag = atom->q_flag = 1;
+  atom->nspecial15_flag = 1;
+  
+  // strings with peratom variables to include in each AtomVec method
+  // strings cannot contain fields in corresponding AtomVec default strings
+  // order of fields in a string does not matter
+  // except: fields_data_atom & fields_data_vel must match data file
+
+  fields_grow = (char *)
+    "q molecule num_bond bond_type bond_atom "
+    "num_angle angle_type angle_atom1 angle_atom2 angle_atom3 "
+    "num_dihedral dihedral_type dihedral_atom1 dihedral_atom2 "
+    "dihedral_atom3 dihedral_atom4 "
+    "num_improper improper_type improper_atom1 improper_atom2 "
+    "improper_atom3 improper_atom4 "
+    "nspecial special nspecial15 special15";
+  fields_copy = (char *)
+    "q molecule num_bond bond_type bond_atom "
+    "num_angle angle_type angle_atom1 angle_atom2 angle_atom3 "
+    "num_dihedral dihedral_type dihedral_atom1 dihedral_atom2 "
+    "dihedral_atom3 dihedral_atom4 "
+    "num_improper improper_type improper_atom1 improper_atom2 "
+    "improper_atom3 improper_atom4 "
+    "nspecial special nspecial15 special15";
+  fields_comm = (char *) "";
+  fields_comm_vel = (char *) "";
+  fields_reverse = (char *) "";
+  fields_border = (char *) "q molecule";
+  fields_border_vel = (char *) "q molecule";
+  fields_exchange = (char *)
+    "q molecule num_bond bond_type bond_atom "
+    "num_angle angle_type angle_atom1 angle_atom2 angle_atom3 "
+    "num_dihedral dihedral_type dihedral_atom1 dihedral_atom2 "
+    "dihedral_atom3 dihedral_atom4 "
+    "num_improper improper_type improper_atom1 improper_atom2 "
+    "improper_atom3 improper_atom4 "
+    "nspecial special nspecial15 special15";
+  fields_restart = (char *)
+    "q molecule num_bond bond_type bond_atom "
+    "num_angle angle_type angle_atom1 angle_atom2 angle_atom3 "
+    "num_dihedral dihedral_type dihedral_atom1 dihedral_atom2 "
+    "dihedral_atom3 dihedral_atom4 "
+    "num_improper improper_type improper_atom1 improper_atom2 "
+    "improper_atom3 improper_atom4";
+  fields_create = (char *)
+    "q molecule num_bond num_angle num_dihedral num_improper nspecial nspecial15";
+  fields_data_atom = (char *) "id molecule type q x";
+  fields_data_vel = (char *) "id v";
+
+  setup_fields();
+
+  bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0;
+  bond_negative = angle_negative = dihedral_negative = improper_negative = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecAmoeba::~AtomVecAmoeba()
+{
+  delete [] bond_negative;
+  delete [] angle_negative;
+  delete [] dihedral_negative;
+  delete [] improper_negative;
+}
+
+/* ----------------------------------------------------------------------
+   set local copies of all grow ptrs used by this class, except defaults
+   needed in replicate when 2 atom classes exist and it calls pack_restart()
+------------------------------------------------------------------------- */
+
+void AtomVecAmoeba::grow_pointers()
+{
+  num_bond = atom->num_bond;
+  bond_type = atom->bond_type;
+  num_angle = atom->num_angle;
+  angle_type = atom->angle_type;
+  num_dihedral = atom->num_dihedral;
+  dihedral_type = atom->dihedral_type;
+  num_improper = atom->num_improper;
+  improper_type = atom->improper_type;
+  nspecial = atom->nspecial;
+  nspecial15 = atom->nspecial15;
+}
+
+/* ----------------------------------------------------------------------
+   modify values for AtomVec::pack_restart() to pack
+------------------------------------------------------------------------- */
+
+void AtomVecAmoeba::pack_restart_pre(int ilocal)
+{
+  // insure negative vectors are needed length
+
+  if (bond_per_atom < atom->bond_per_atom) {
+    delete [] bond_negative;
+    bond_per_atom = atom->bond_per_atom;
+    bond_negative = new int[bond_per_atom];
+  }
+  if (angle_per_atom < atom->angle_per_atom) {
+    delete [] angle_negative;
+    angle_per_atom = atom->angle_per_atom;
+    angle_negative = new int[angle_per_atom];
+  }
+  if (dihedral_per_atom < atom->dihedral_per_atom) {
+    delete [] dihedral_negative;
+    dihedral_per_atom = atom->dihedral_per_atom;
+    dihedral_negative = new int[dihedral_per_atom];
+  }
+  if (improper_per_atom < atom->improper_per_atom) {
+    delete [] improper_negative;
+    improper_per_atom = atom->improper_per_atom;
+    improper_negative = new int[improper_per_atom];
+  }
+
+  // flip any negative types to positive and flag which ones
+
+  any_bond_negative = 0;
+  for (int m = 0; m < num_bond[ilocal]; m++) {
+    if (bond_type[ilocal][m] < 0) {
+      bond_negative[m] = 1;
+      bond_type[ilocal][m] = -bond_type[ilocal][m];
+      any_bond_negative = 1;
+    } else bond_negative[m] = 0;
+  }
+
+  any_angle_negative = 0;
+  for (int m = 0; m < num_angle[ilocal]; m++) {
+    if (angle_type[ilocal][m] < 0) {
+      angle_negative[m] = 1;
+      angle_type[ilocal][m] = -angle_type[ilocal][m];
+      any_angle_negative = 1;
+    } else angle_negative[m] = 0;
+  }
+
+  any_dihedral_negative = 0;
+  for (int m = 0; m < num_dihedral[ilocal]; m++) {
+    if (dihedral_type[ilocal][m] < 0) {
+      dihedral_negative[m] = 1;
+      dihedral_type[ilocal][m] = -dihedral_type[ilocal][m];
+      any_dihedral_negative = 1;
+    } else dihedral_negative[m] = 0;
+  }
+
+  any_improper_negative = 0;
+  for (int m = 0; m < num_improper[ilocal]; m++) {
+    if (improper_type[ilocal][m] < 0) {
+      improper_negative[m] = 1;
+      improper_type[ilocal][m] = -improper_type[ilocal][m];
+      any_improper_negative = 1;
+    } else improper_negative[m] = 0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unmodify values packed by AtomVec::pack_restart()
+------------------------------------------------------------------------- */
+
+void AtomVecAmoeba::pack_restart_post(int ilocal)
+{
+  // restore the flagged types to their negative values
+
+  if (any_bond_negative) {
+    for (int m = 0; m < num_bond[ilocal]; m++)
+      if (bond_negative[m]) bond_type[ilocal][m] = -bond_type[ilocal][m];
+  }
+
+  if (any_angle_negative) {
+    for (int m = 0; m < num_angle[ilocal]; m++)
+      if (angle_negative[m]) angle_type[ilocal][m] = -angle_type[ilocal][m];
+  }
+
+  if (any_dihedral_negative) {
+    for (int m = 0; m < num_dihedral[ilocal]; m++)
+      if (dihedral_negative[m])
+        dihedral_type[ilocal][m] = -dihedral_type[ilocal][m];
+  }
+
+  if (any_improper_negative) {
+    for (int m = 0; m < num_improper[ilocal]; m++)
+      if (improper_negative[m])
+        improper_type[ilocal][m] = -improper_type[ilocal][m];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   initialize other atom quantities after AtomVec::unpack_restart()
+------------------------------------------------------------------------- */
+
+void AtomVecAmoeba::unpack_restart_init(int ilocal)
+{
+  nspecial[ilocal][0] = 0;
+  nspecial[ilocal][1] = 0;
+  nspecial[ilocal][2] = 0;
+  nspecial15[ilocal] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   modify what AtomVec::data_atom() just unpacked
+   or initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecAmoeba::data_atom_post(int ilocal)
+{
+  num_bond[ilocal] = 0;
+  num_angle[ilocal] = 0;
+  num_dihedral[ilocal] = 0;
+  num_improper[ilocal] = 0;
+  nspecial[ilocal][0] = 0;
+  nspecial[ilocal][1] = 0;
+  nspecial[ilocal][2] = 0;
+  nspecial15[ilocal] = 0;
+}
diff --git a/src/AMOEBA/atom_vec_amoeba.h b/src/AMOEBA/atom_vec_amoeba.h
new file mode 100644
index 0000000000..9f0c075668
--- /dev/null
+++ b/src/AMOEBA/atom_vec_amoeba.h
@@ -0,0 +1,57 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(amoeba,AtomVecAmoeba)
+
+#else
+
+#ifndef LMP_ATOM_VEC_AMOEBA_H
+#define LMP_ATOM_VEC_AMOEBA_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecAmoeba : public AtomVec {
+ public:
+  AtomVecAmoeba(class LAMMPS *);
+  ~AtomVecAmoeba();
+
+  void grow_pointers();
+  void pack_restart_pre(int);
+  void pack_restart_post(int);
+  void unpack_restart_init(int);
+  void data_atom_post(int);
+
+ private:
+  int *num_bond,*num_angle,*num_dihedral,*num_improper;
+  int **bond_type,**angle_type,**dihedral_type,**improper_type;
+  int **nspecial;
+  int *nspecial15,**special15;
+
+  int any_bond_negative,any_angle_negative,
+    any_dihedral_negative,any_improper_negative;
+  int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
+  int *bond_negative,*angle_negative,*dihedral_negative,*improper_negative;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
new file mode 100644
index 0000000000..f9e098e884
--- /dev/null
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -0,0 +1,2317 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+#include <mpi.h>
+#include <cstdlib>
+#include <cstring>
+#include <cctype>
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "update.h"
+#include "domain.h"
+#include "force.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "neigh_list.h"
+#include "group.h"
+#include "modify.h"
+#include "fix.h"
+#include "fix_store.h"
+#include "fft3d_wrap.h"
+#include "gridcomm.h"
+#include "my_page.h"
+#include "memory.h"
+#include "error.h"
+#include "utils.h"
+
+using namespace LAMMPS_NS;
+
+enum{INDUCE,RSD,SETUP_AMOEBA,SETUP_HIPPO,KMPOLE,AMGROUP,PVAL};  // forward comm
+enum{FIELD,ZRSD,TORQUE,UFLD};                                   // reverse comm
+enum{ARITHMETIC,GEOMETRIC,CUBIC_MEAN,R_MIN,SIGMA,DIAMETER,HARMONIC,HHG,W_H};
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+enum{MPOLE_GRID,POLAR_GRID,POLAR_GRIDC,DISP_GRID,INDUCE_GRID,INDUCE_GRIDC};
+enum{MUTUAL,OPT,TCG,DIRECT};
+enum{GEAR,ASPC,LSQR};
+
+#define DELTASTACK 1    // change this when debugged
+
+/* ---------------------------------------------------------------------- */
+
+PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
+{
+  // error checks
+
+  if (strcmp(update->unit_style,"real") != 0) 
+    error->all(FLERR,"Pair style amoeba/hippo require real units");
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style amoeba/hippo require newton pair on");
+  if (domain->dimension == 2)
+    error->all(FLERR,"Pair style amoeba/hippo requires 3d system");
+
+  me = comm->me;
+  nprocs = comm->nprocs;
+  
+  // force field settings
+
+  one_coeff = 1;
+  single_enable = 0;
+
+  amoeba = 1;
+  hippo = 0;
+
+  optorder = 0;
+  maxualt = 0;
+  tcgnab = 0;
+  
+  nmax = 0;
+  xaxis2local = yaxis2local = zaxis2local = NULL;
+  rpole = NULL;
+  tq = NULL;
+
+  ired2local = NULL;
+  xred = NULL;
+
+  uind = uinp = udirp = NULL;
+  uopt = uoptp = NULL;
+  fopt = foptp = NULL;
+  field = fieldp = NULL;
+  ufld = dufld = NULL;
+  rsd = rsdp = NULL;
+  zrsd = zrsdp = NULL;
+
+  bsordermax = 0;
+  thetai1 = thetai2 = thetai3 = NULL;
+  bsmod1 = bsmod2 = bsmod3 = NULL;
+  bsbuild = NULL;
+  igrid = NULL;
+
+  m_kspace = p_kspace = pc_kspace = d_kspace = NULL;
+  i_kspace = ic_kspace = NULL;
+  
+  numneigh_dipole = NULL;
+  firstneigh_dipole = NULL;
+  firstneigh_dipdip = NULL;
+  ipage_dipole = NULL;
+  dpage_dipdip = NULL;
+
+  numneigh_precond = NULL;
+  firstneigh_precond = NULL;
+  ipage_precond = NULL;
+
+  firstneigh_pcpc = NULL;
+  dpage_pcpc = NULL;
+
+  initialize_type_class();
+  initialize_vdwl();
+  initialize_smallsize();
+
+  forcefield = NULL;
+
+  id_pole = id_udalt = id_upalt = NULL;
+
+  nualt = 0;
+  first_flag = 1;
+  first_flag_compute = 1;
+
+  // use Tinker value = 332.063713 (one extra digit)
+  // LAMMPS value = 332.06371
+
+  electric = 332.063713;
+  //electric = force->qqr2e;
+
+  // factors for FFT grid size
+  
+  nfactors = 3;
+  factors = new int[nfactors];
+  factors[0] = 2;
+  factors[1] = 3;
+  factors[2] = 5;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairAmoeba::~PairAmoeba()
+{
+  // check nfix in case all fixes have already been deleted
+
+  if (modify->nfix) {
+    if (id_pole) modify->delete_fix(id_pole);
+    if (id_udalt) modify->delete_fix(id_udalt);
+    if (id_upalt) modify->delete_fix(id_upalt);
+  }
+
+  delete [] id_pole;
+  delete [] id_udalt;
+  delete [] id_upalt;
+
+  memory->destroy(xaxis2local);
+  memory->destroy(yaxis2local);
+  memory->destroy(zaxis2local);
+  memory->destroy(rpole);
+  memory->destroy(tq);
+
+  memory->destroy(ired2local);
+  memory->destroy(xred);
+
+  memory->destroy(uind);
+  memory->destroy(uinp);
+  memory->destroy(udirp);
+  memory->destroy(uopt);
+  memory->destroy(uoptp);
+  memory->destroy(fopt);
+  memory->destroy(foptp);
+  memory->destroy(field);
+  memory->destroy(fieldp);
+  memory->destroy(ufld);
+  memory->destroy(dufld);
+  memory->destroy(rsd);
+  memory->destroy(rsdp);
+  memory->destroy(zrsd);
+  memory->destroy(zrsdp);
+
+  memory->destroy(thetai1);
+  memory->destroy(thetai2);
+  memory->destroy(thetai3);
+  memory->destroy(bsmod1);
+  memory->destroy(bsmod2);
+  memory->destroy(bsmod3);
+  memory->destroy(bsbuild);
+  memory->destroy(igrid);
+
+  delete m_kspace;
+  delete p_kspace;
+  delete pc_kspace;
+  delete d_kspace;
+  delete i_kspace;
+  delete ic_kspace;
+
+  memory->destroy(numneigh_dipole);
+  memory->sfree(firstneigh_dipole);
+  memory->sfree(firstneigh_dipdip);
+  delete ipage_dipole;
+  delete dpage_dipdip;
+
+  memory->destroy(numneigh_precond);
+  memory->sfree(firstneigh_precond);
+  delete ipage_precond;
+
+  memory->sfree(firstneigh_pcpc);
+  delete dpage_pcpc;
+
+  deallocate_type_class();
+  if (amoeba) deallocate_vdwl();
+  deallocate_smallsize();
+
+  delete [] forcefield;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+  }
+
+  delete [] factors;
+
+  // DEBUG
+
+  if (me == 0) {
+    if (uind_flag) fclose(fp_uind);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::compute(int eflag, int vflag)
+{
+  // DEBUG timer init
+
+  if (update->ntimestep <= 1) {
+    time_init = time_hal = time_repulse = time_disp = time_mpole = 0.0;
+    time_induce = time_polar = time_qxfer = 0.0;
+  }
+
+  double evdwl;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  // zero internal energy, force, virial terms
+
+  zero_energy_force_virial();
+
+  // grow local vectors and arrays if necessary
+
+  if (atom->nlocal + atom->nghost > nmax) grow_local();
+
+  // set amtype/amgroup ptrs for rest of compute() to use it
+  
+  amtype = atom->ivector[index_amtype];
+  amgroup = atom->ivector[index_amgroup];
+
+  // -------------------------------------------------------------------
+  // one-time initializations
+  // can't do in init_style() b/c these operations require communication
+  // -------------------------------------------------------------------
+
+  // assignment of atoms to polarization groups
+  
+  if (first_flag_compute) assign_groups();
+
+  // assigmment of multipole neighbors to each owned atom
+  // sets xaxis,yaxis,zaxis
+  // for HIPPO, also set pval for each atom, then ghost comm of pval
+  
+  if (first_flag_compute) {
+    cfstyle = KMPOLE;
+    comm->forward_comm_pair(this);
+    kmpole();
+    
+    if (hippo) {
+      pval = atom->dvector[index_pval];
+      double **pole = fixpole->astore;
+      int nlocal = atom->nlocal;
+      int itype,iclass;
+      for (int i = 0; i < nlocal; i++) {
+	itype = amtype[i];
+	iclass = amtype2class[itype];
+	pval[i] = pole[i][0] - pcore[iclass];
+      }
+      cfstyle = PVAL;
+      comm->forward_comm_pair(this);
+    }
+  }
+
+  first_flag_compute = 0;
+
+  // -------------------------------------------------------------------
+  // end of one-time initializations
+  // -------------------------------------------------------------------
+
+  double time0,time1,time2,time3,time4,time5,time6,time7,time8;
+
+  MPI_Barrier(world);
+  time0 = MPI_Wtime();
+
+  // if reneighboring step:
+  // augment neighbor list to include 1-5 neighbor flags
+  // re-create xyz axis2local and ired2local
+  // re-create induce neighbor list
+
+  if (neighbor->ago == 0) {
+    add_onefive_neighbors();
+    if (amoeba) find_hydrogen_neighbors();
+    find_multipole_neighbors();
+    if (induce_flag && poltyp == MUTUAL && pcgprec) precond_neigh();
+  }
+
+  // reset KSpace recip matrix if box size/shape change dynamically
+
+  if (domain->box_change) lattice();
+  
+  // compute reduced H coords for owned atoms
+  // needs to be computed before forward_comm with cfstyle = SETUP
+
+  if (amoeba) {
+    int j,iclass;
+    double rdn;
+
+    double **x = atom->x;
+    int nlocal = atom->nlocal;
+
+    for (int i = 0; i < nlocal; i++) {
+      j = ired2local[i];
+      iclass = amtype2class[amtype[i]];
+      rdn = kred[iclass];
+      xred[i][0] = rdn*(x[i][0]-x[j][0]) + x[j][0];
+      xred[i][1] = rdn*(x[i][1]-x[j][1]) + x[j][1];
+      xred[i][2] = rdn*(x[i][2]-x[j][2]) + x[j][2]; 
+    }
+  }
+
+  // compute rpole for owned atoms
+
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+    chkpole(i);
+    rotmat(i);
+    rotsite(i);
+  }
+
+  // communicate quantities needed by ghost atoms: xred, rpole
+  // for xred, need to account for PBC
+
+  if (amoeba) cfstyle = SETUP_AMOEBA;
+  else cfstyle = SETUP_HIPPO;
+  comm->forward_comm_pair(this);
+
+  if (amoeba) pbc_xred();
+
+  time1 = MPI_Wtime();
+
+  // ----------------------------------------
+  // compute components of force field
+  // ----------------------------------------
+
+  // buffered 14-7 Vdwl, pairwise
+
+  if (amoeba && hal_flag) hal();
+  time2 = MPI_Wtime();
+
+  // Pauli repulsion, pairwise
+
+  if (hippo && repulse_flag) repulsion();
+  time3 = MPI_Wtime();
+
+  // Ewald dispersion, pairwise and long range
+
+  if (hippo && disp_flag) dispersion();
+  time4 = MPI_Wtime();
+
+  // multipole, pairwise and long range
+
+  if (mpole_flag) multipole();
+  time5 = MPI_Wtime();
+
+  // induced dipoles, interative CG relaxation
+  // communicate induce() output values needed by ghost atoms
+
+  if (induce_flag) {
+    induce();
+    cfstyle = INDUCE;
+    comm->forward_comm_pair(this);
+  }
+  time6 = MPI_Wtime();
+
+  // dipoles, pairwise and long range
+
+  if (polar_flag) polar();
+  time7 = MPI_Wtime();
+
+  // charge transfer, pairwise
+
+  if (hippo && qxfer_flag) charge_transfer();
+
+  time8 = MPI_Wtime();
+
+  // energy, force, virial summations
+
+  eng_vdwl = ehal + erepulse + edisp + empole + epolar + eqxfer;
+
+  double **f = atom->f;
+  nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  for (int i = 0; i < nall; i++) {
+    f[i][0] = fhal[i][0] + frepulse[i][0] + fdisp[i][0] + 
+      fmpole[i][0] + fpolar[i][0] + fqxfer[i][0];
+    f[i][1] = fhal[i][1] + frepulse[i][1] + fdisp[i][1] + 
+      fmpole[i][1] + fpolar[i][1] + fqxfer[i][1];
+    f[i][2] = fhal[i][2] + frepulse[i][2] + fdisp[i][2] + 
+      fmpole[i][2] + fpolar[i][2] + fqxfer[i][2];
+  }
+
+  for (int i = 0; i < 6; i++)
+    virial[i] = virhal[i] + virrepulse[i] + virdisp[i] + 
+      virpolar[i] + virmpole[i] + virqxfer[i];
+
+  // virial computation
+  // NOTE: how does this work for AMOEBA ?
+  // do all terms get summed this way, or only pairwise
+  // it is 2x what summed virial[6] above is
+  
+  // if (vflag_fdotr) virial_fdotr_compute();
+
+  // timing information
+
+  time_init    += time1 - time0;
+  time_hal     += time2 - time1;
+  time_repulse += time3 - time2;
+  time_disp    += time4 - time3;
+  time_mpole   += time5 - time4;
+  time_induce  += time6 - time5;
+  time_polar   += time7 - time6;
+  time_qxfer   += time8 - time7;
+
+  // timing output
+
+  if (update->ntimestep < update->laststep) return;
+
+  double ave;
+  MPI_Allreduce(&time_init,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_init = ave/nprocs;
+
+  MPI_Allreduce(&time_hal,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_hal = ave/nprocs;
+
+  MPI_Allreduce(&time_repulse,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_repulse = ave/nprocs;
+
+  MPI_Allreduce(&time_disp,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_disp = ave/nprocs;
+
+  MPI_Allreduce(&time_mpole,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_mpole = ave/nprocs;
+
+  MPI_Allreduce(&time_induce,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_induce = ave/nprocs;
+
+  MPI_Allreduce(&time_polar,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_polar = ave/nprocs;
+
+  MPI_Allreduce(&time_qxfer,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_qxfer = ave/nprocs;
+
+  double time_amtot = time_init + time_hal + time_repulse + time_disp +
+    time_mpole + time_induce + time_polar + time_qxfer;
+
+  if (me == 0) {
+    utils::logmesg(lmp,"\nAMEOBA/HIPPO timing info:\n");
+    utils::logmesg(lmp,"  Init   time: {:.6g} {:.6g}\n",
+                   time_init,time_init/time_amtot);
+    utils::logmesg(lmp,"  Hal    time: {:.6g} {:.6g}\n",
+                   time_hal,time_hal/time_amtot*100);
+    utils::logmesg(lmp,"  Repls  time: {:.6g} {:.6g}\n",
+                   time_repulse,time_repulse/time_amtot*100);
+    utils::logmesg(lmp,"  Disp   time: {:.6g} {:.6g}\n",
+                   time_disp,time_disp/time_amtot*100);
+    utils::logmesg(lmp,"  Mpole  time: {:.6g} {:.6g}\n",
+                   time_mpole,time_mpole/time_amtot*100);
+    utils::logmesg(lmp,"  Induce time: {:.6g} {:.6g}\n",
+                   time_induce,time_induce/time_amtot*100);
+    utils::logmesg(lmp,"  Polar  time: {:.6g} {:.6g}\n",
+                   time_polar,time_polar/time_amtot*100);
+    utils::logmesg(lmp,"  Qxfer  time: {:.6g} {:.6g}\n",
+                   time_qxfer,time_qxfer/time_amtot*100);
+    utils::logmesg(lmp,"  Total  time: {:.6g}\n\n",time_amtot);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairAmoeba::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairAmoeba::settings(int narg, char **arg)
+{
+  // for now, allow turn on/off of individual FF terms
+
+  // if (narg) error->all(FLERR,"Illegal pair_style command");
+
+  // turn on all FF components by default
+  
+  hal_flag = repulse_flag = disp_flag = induce_flag = 
+    polar_flag = mpole_flag = qxfer_flag = 1;
+  rspace_flag = kspace_flag = 1;
+
+  // turn off debug output by default
+
+  uind_flag = 0;
+
+  // process optional args
+  // none turns all FF components off
+  
+  int iarg = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"none") == 0) {
+      hal_flag = repulse_flag = disp_flag = induce_flag = 
+        polar_flag = mpole_flag = qxfer_flag = 0;
+      rspace_flag = kspace_flag = 0;
+    }
+    else if (strcmp(arg[iarg],"hal") == 0) hal_flag = 1;
+    else if (strcmp(arg[iarg],"repulse") == 0) repulse_flag = 1;
+    else if (strcmp(arg[iarg],"disp") == 0) disp_flag = 1;
+    else if (strcmp(arg[iarg],"induce") == 0) induce_flag = 1;
+    else if (strcmp(arg[iarg],"polar") == 0) polar_flag = 1;
+    else if (strcmp(arg[iarg],"mpole") == 0) mpole_flag = 1;
+    else if (strcmp(arg[iarg],"qxfer") == 0) qxfer_flag = 1;
+    
+    else if (strcmp(arg[iarg],"rspace") == 0) rspace_flag = 1;
+    else if (strcmp(arg[iarg],"kspace") == 0) kspace_flag = 1;
+    else if (strcmp(arg[iarg],"no-rspace") == 0) rspace_flag = 0;
+    else if (strcmp(arg[iarg],"no-kspace") == 0) kspace_flag = 0;
+
+    // DEBUG flags
+    
+    else if (strcmp(arg[iarg],"uind") == 0) uind_flag = 1;
+    
+    else error->all(FLERR,"Illegal pair_style command");
+    iarg++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairAmoeba::coeff(int narg, char **arg)
+{
+  int i,j;
+
+  if (!allocated) allocate();
+
+  if (narg < 3 && narg > 4)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // set setflag since coeff() called once with I,J = * *
+
+  int n = atom->ntypes;
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
+      setflag[i][j] = 1;
+
+  // read force field PRM file and optional KEY file
+
+  set_defaults();
+  read_prmfile(arg[2]);
+  if (narg == 3) read_keyfile(NULL);
+  else read_keyfile(arg[3]);
+
+  // required for now, until 1-5 settings are implemented in LAMMPS
+
+  //if (special_hal[4] != 1.0 || special_repel[4] != 1.0 ||
+  //    special_disp[4] != 1.0 || special_mpole[4] != 1.0 ||
+  //    special_polar_pscale[4] != 1.0 || special_polar_piscale[4] != 1.0 ||
+  //    special_polar_wscale[4] != 1.0)
+  //  error->all(FLERR,"AMOEBA 1-5 weights must be 1.0 for now");
+  
+  // compute Vdwl mixing rules, only for AMOEBA
+
+  if (amoeba) {
+    allocate_vdwl();
+    mix();
+  }
+
+  // allocate arrays that depend on optorder or maxualt values from keyfile
+
+  allocate_smallsize();
+
+  // set copt and comp values, now that allocated to 0:optorder
+
+  for (i = 0; i <= optorder; i++)
+    copt[i] = copm[i] = 0.0;
+
+  if (optorder == 1) {
+    copt[0] = 0.530;
+    copt[1] = 0.604;
+  } else if (optorder == 2) {
+    copt[0] = 0.042;
+    copt[1] = 0.635;
+    copt[2] = 0.414;
+  } else if (optorder == 3) {
+    copt[0] = -0.132;
+    copt[1] = 0.218;
+    copt[2] = 0.637;
+    copt[3] = 0.293;
+  } else if (optorder == 4) {
+    copt[0] = -0.071;
+    copt[1] = -0.096;
+    copt[2] = 0.358;
+    copt[3] = 0.587;
+    copt[4] = 0.216;
+  } else if (optorder == 5) {
+    copt[0] = -0.005;
+    copt[1] = -0.129;
+    copt[2] = -0.026;
+    copt[3] = 0.465;
+    copt[4] = 0.528;
+    copt[5] = 0.161;
+  } else if (optorder == 6) {
+    copt[0] = 0.014;
+    copt[1] = -0.041;
+    copt[2] = -0.172;
+    copt[3] = 0.073;
+    copt[4] = 0.535;
+    copt[5] = 0.467;
+    copt[6] = 0.122;
+  }
+
+  for (i = 0; i <= optorder; i++)
+    for (j = optorder; j >= i; j--)
+      copm[i] += copt[j];
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairAmoeba::init_style()
+{
+  // error checks
+
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style amoeba/hippo requires atom attribute q");
+  //if (!force->special_onefive)
+  //  error->all(FLERR,"Pair style amoeba/hippo requires special_bonds one/five be set");
+
+  // b/c induce computes fopt,foptp used by polar
+
+  if (kspace_flag && optorder && polar_flag && !induce_flag)
+    error->all(FLERR,"Pair amoeba with optorder requires induce and polar together");
+
+  // b/c polar uses mutipole virial terms
+
+  if (kspace_flag && apewald == aeewald && polar_flag && !mpole_flag)
+    error->all(FLERR,
+	       "Pair amoeba with apewald = aeewald requires mpole and polar together");
+    
+  // check if all custom atom arrays were set via fix property/atom
+
+  int flag,cols;
+
+  index_amtype = atom->find_custom("amtype",flag,cols);
+  if (index_amtype < 0 || flag || cols) 
+    error->all(FLERR,"Pair amoeba amtype is not defined");
+  index_amgroup = atom->find_custom("amgroup",flag,cols);
+  if (index_amgroup < 0 || flag || cols) 
+    error->all(FLERR,"Pair amoeba amgroup is not defined");
+  
+  index_ired = atom->find_custom("ired",flag,cols);
+  if (index_ired < 0 || flag || cols) 
+    error->all(FLERR,"Pair amoeba ired is not defined");
+  index_xaxis = atom->find_custom("xaxis",flag,cols);
+  if (index_xaxis < 0 || flag || cols) 
+    error->all(FLERR,"Pair amoeba xaxis is not defined");
+  index_yaxis = atom->find_custom("yaxis",flag,cols);
+  if (index_yaxis < 0 || flag || cols) 
+    error->all(FLERR,"Pair amoeba yaxis is not defined");
+  index_zaxis = atom->find_custom("zaxis",flag,cols);
+  if (index_zaxis < 0 || flag || cols) 
+    error->all(FLERR,"Pair amoeba zaxis is not defined");
+  
+  index_polaxe = atom->find_custom("polaxe",flag,cols);
+  if (index_polaxe < 0 || flag || cols) 
+    error->all(FLERR,"Pair amoeba polaxe is not defined");
+  index_pval = atom->find_custom("pval",flag,cols);
+  if (index_pval < 0 || !flag || cols) 
+    error->all(FLERR,"Pair amoeba pval is not defined");
+
+  // check for fix store/state commands that stores force components
+
+  ifhal = modify->find_fix("fhal");
+  ifrepulse = modify->find_fix("frepulse");
+  ifdisp = modify->find_fix("fdisp");
+  ifpolar = modify->find_fix("fpolar");
+  ifmpole = modify->find_fix("fmpole");
+  ifqxfer = modify->find_fix("fqxfer");
+
+  if (ifhal < 0 || ifrepulse < 0 || ifdisp < 0 || 
+      ifpolar < 0 || ifmpole < 0 || ifqxfer < 0)
+    error->all(FLERR,"Pair amoeba fix store/state commands not defined");
+
+  // -------------------------------------------------------------------
+  // one-time initializations
+  // can't do earlier b/c need all atoms to exist
+  // -------------------------------------------------------------------
+  
+  // creation of per-atom storage
+  // create a new fix STORE style for each atom's pole vector
+  // id = "AMOEBA_pole", fix group = all
+
+  if (first_flag) {
+    int n = strlen("AMOEBA_pole") + 1;
+    id_pole = new char[n];
+    strcpy(id_pole,"AMOEBA_pole");
+
+    char **newarg = new char*[6];
+    newarg[0] = id_pole;
+    newarg[1] = group->names[0];
+    newarg[2] = (char *) "STORE";
+    newarg[3] = (char *) "peratom";
+    newarg[4] = (char *) "1";
+    newarg[5] = (char *) "13";
+    modify->add_fix(6,newarg);
+    fixpole = (FixStore *) modify->fix[modify->nfix-1];
+    delete [] newarg;
+  }
+
+  // creation of per-atom storage
+  // create 2 new fix STORE styles for each atom's induced dipole history info
+  // id = "AMOEBA_udalt", fix group = all
+  // id = "AMOEBA_upalt", fix group = all
+  // only if using preconditioner
+
+  if (first_flag && use_pred) {
+    char ualt[8];
+    sprintf(ualt,"%d",maxualt);
+
+    int n = strlen("AMOEBA_udalt") + 1;
+    id_udalt = new char[n];
+    strcpy(id_udalt,"AMOEBA_udalt");
+
+    char **newarg = new char*[7];
+    newarg[0] = id_udalt;
+    newarg[1] = group->names[0];
+    newarg[2] = (char *) "STORE";
+    newarg[3] = (char *) "peratom";
+    newarg[4] = (char *) "1";
+    newarg[5] = ualt;
+    newarg[6] = (char *) "3";
+    modify->add_fix(7,newarg);
+    fixudalt = (FixStore *) modify->fix[modify->nfix-1];
+    delete [] newarg;
+
+    n = strlen("AMOEBA_upalt") + 1;
+    id_upalt = new char[n];
+    strcpy(id_udalt,"AMOEBA_upalt");
+
+    newarg = new char*[7];
+    newarg[0] = id_upalt;
+    newarg[1] = group->names[0];
+    newarg[2] = (char *) "STORE";
+    newarg[3] = (char *) "peratom";
+    newarg[4] = (char *) "1";
+    newarg[5] = ualt;
+    newarg[6] = (char *) "3";
+    modify->add_fix(7,newarg);
+    fixupalt = (FixStore *) modify->fix[modify->nfix-1];
+    delete [] newarg;
+  }
+
+  // create pages for storing pairwise data:
+  // dipole/dipole interactions and preconditioner values
+
+  if (first_flag) {
+    ipage_dipole = new MyPage<int>();
+    dpage_dipdip = new MyPage<double>();
+    ipage_dipole->init(neighbor->oneatom,neighbor->pgsize);
+    dpage_dipdip->init(6*neighbor->oneatom,6*neighbor->pgsize);
+
+    if (poltyp == MUTUAL && pcgprec) {
+      ipage_precond = new MyPage<int>();
+      dpage_pcpc = new MyPage<double>();
+      ipage_precond->init(neighbor->oneatom,neighbor->pgsize);
+      dpage_pcpc->init(6*neighbor->oneatom,6*neighbor->pgsize);
+    }
+  }
+
+  // initialize KSpace Ewald settings and FFTs and parallel grid objects
+  // Coulombic grid is used with two orders: bseorder and bsporder
+  //   so need two GridComm instantiations for ghost comm
+  
+  if (first_flag) {
+    kewald();
+    if (use_ewald) {
+      m_kspace =
+	new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bseorder,MPOLE_GRID);
+      p_kspace =
+	new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,POLAR_GRID);
+      pc_kspace =
+	new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,POLAR_GRIDC);
+      i_kspace =
+	new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,INDUCE_GRID);
+      ic_kspace =
+	new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,INDUCE_GRIDC);
+    }
+    if (use_dewald) {
+      d_kspace =
+	new AmoebaConvolution(lmp,this,ndfft1,ndfft2,ndfft3,bsdorder,DISP_GRID);
+    }
+  }
+
+  // set csixpr = sum of csix[i]*csix[j] for a double loop over all atoms
+  // compute this efficiently as M^2 instead of N^2, where M = # of classes
+  // csix_num[iclass] = # of atoms in class Iclass
+
+  if (first_flag) {
+    amtype = atom->ivector[index_amtype];
+    int nlocal = atom->nlocal;
+
+    int *csix_num_one = new int[n_amclass+1];
+    for (int i = 0; i <= n_amclass; i++) csix_num_one[i] = 0;
+
+    int itype,iclass;
+
+    for (int i = 0; i < nlocal; i++) {
+      itype = amtype[i];
+      iclass = amtype2class[itype];
+      csix_num_one[iclass]++;
+    }
+
+    int *csix_num = new int[n_amclass+1];
+    MPI_Allreduce(csix_num_one,csix_num,n_amclass+1,MPI_INT,MPI_SUM,world);
+
+    csixpr = 0.0;
+    for (int i = 1; i <= n_amclass; i++) {
+      for (int j = i+1; j <= n_amclass; j++) {
+	csixpr += csix[i]*csix[j] * csix_num[i]*csix_num[j];
+      }
+    }
+    csixpr *= 2.0;
+
+    for (int i = 1; i <= n_amclass; i++)
+      csixpr += csix[i]*csix[i] * csix_num[i]*csix_num[i];
+
+    delete [] csix_num_one;
+    delete [] csix_num;
+  }
+
+  // initialize peratom pval to zero
+  // so that initial ghost comm will be valid
+  // pval is not set until first call to compute(), and only for HIPPO
+
+  if (first_flag) {
+    pval = atom->dvector[index_pval];
+    int nlocal = atom->nlocal;
+    for (int i = 0; i < nlocal; i++) pval[i] = 0.0;
+  }
+  
+  // output FF settings to screen and logfile
+  
+  if (first_flag) {
+    if (comm->me == 0) {
+      if (screen) print_settings(screen);
+      if (logfile) print_settings(logfile);
+    }
+  }
+
+  // all done with one-time initializations
+  
+  first_flag = 0;
+
+  // -------------------------------------------------------------------
+  // end of one-time initializations
+  // -------------------------------------------------------------------
+
+  // check for fixes which store persistent per-atom properties
+
+  if (id_pole) {
+    int ifix = modify->find_fix(id_pole);
+    if (ifix < 0) error->all(FLERR,"Could not find pair amoeba fix ID");
+    fixpole = (FixStore *) modify->fix[ifix];
+  }
+
+  if (id_udalt) {
+    int ifix = modify->find_fix(id_udalt);
+    if (ifix < 0) error->all(FLERR,"Could not find pair amoeba fix ID");
+    fixudalt = (FixStore *) modify->fix[ifix];
+    ifix = modify->find_fix(id_upalt);
+    if (ifix < 0) error->all(FLERR,"Could not find pair amoeba fix ID");
+    fixupalt = (FixStore *) modify->fix[ifix];
+  }
+
+  // assign hydrogen neighbors (ired) to each owned atom
+  // only set if kred[i] is non-zero and I is bonded to a single atom
+  // conceptually: non-zero if I is a hydrogen bonded to another atom
+  // NOTE: ired needs to be a tagint vector?  but atom ivector is not!
+
+  if (amoeba) {
+    amtype = atom->ivector[index_amtype];
+    ired = atom->ivector[index_ired];
+
+    int **nspecial = atom->nspecial;
+    int **special = atom->special;
+    int nlocal = atom->nlocal;
+
+    int itype,iclass;
+
+    for (int i = 0; i < nlocal; i++) {
+      itype = amtype[i];
+      iclass = amtype2class[itype];
+      if (kred[iclass] == 0.0) {
+        ired[i] = 0;
+      }
+      else if (nspecial[i][0] != 1) {
+        ired[i] = 0;
+      }
+      else {
+        ired[i] = special[i][0];
+      }
+    }
+  }
+
+  // set KSpace recip matrix based on box size and shape
+
+  lattice();
+
+  // can now set comm size needed by this Pair
+  // cfstyle KMPOLE is max # of 1-2 bond partners, smaller than comm_forward
+
+  if (amoeba) comm_forward = 16;         // xred, rpole
+  else if (hippo) comm_forward = 13;     // just rpole
+  int fsize = 6;
+  if (poltyp == OPT) fsize += 6*optorder;
+  //if (poltyp == TCG) fsize += 12*tcgnab;
+  comm_forward = MAX(comm_forward,fsize);
+
+  comm_reverse = 9;
+
+  // request neighbor lists
+
+  int irequest = neighbor->request(this,instance_me);
+
+  // open debug output files
+  // names are hard-coded
+
+  if (me == 0) {
+    char fname[32];
+    sprintf(fname,"tmp.uind.kspace.%d",nprocs);
+    if (uind_flag) fp_uind = fopen(fname,"w");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   print settings to screen and logfile
+------------------------------------------------------------------------- */
+
+void PairAmoeba::print_settings(FILE *fp)
+{
+  fprintf(fp,"AMOEBA/HIPPO force field settings\n");
+  choose(VDWL);
+  fprintf(fp,"  vdwl: cut %g taper %g vscale %g %g %g %g\n",
+	  sqrt(off2),sqrt(cut2),
+	  special_hal[1],special_hal[2],special_hal[3],special_hal[4]);
+  
+  choose(REPULSE);
+  fprintf(fp,"  repulsion: cut %g taper %g rscale %g %g %g %g\n",
+	  sqrt(off2),sqrt(cut2),
+	  special_repel[1],special_repel[2],special_repel[3],special_repel[4]);
+  
+  choose(QFER);
+  fprintf(fp,"  qxfer: cut %g taper %g mscale %g %g %g %g\n",
+	  sqrt(off2),sqrt(cut2),
+	  special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+  
+  if (use_dewald) {
+    choose(DISP_LONG);
+    fprintf(fp,"  dispersion: cut %g aewald %g bsorder %d "
+	    "FFT %d %d %d dspscale %g %g %g %g\n",
+	    sqrt(off2),aewald,bsdorder,ndfft1,ndfft2,ndfft3,
+	    special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
+  } else {
+    choose(DISP);
+    fprintf(fp,"  dispersion: cut %g aewald %g dspscale %g %g %g %g\n",
+	    sqrt(off2),aewald,
+	    special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
+  }
+  
+  if (use_ewald) {
+    choose(MPOLE_LONG);
+    fprintf(fp,"  multipole: cut %g aewald %g bsorder %d "
+	    "FFT %d %d %d mscale %g %g %g %g\n",
+	    sqrt(off2),aewald,bseorder,nefft1,nefft2,nefft3,
+	    special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+  } else {
+    choose(MPOLE);
+    fprintf(fp,"  multipole: cut %g aewald %g mscale %g %g %g %g\n",
+	    sqrt(off2),aewald,
+	    special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+  }
+  
+  if (use_ewald) {
+    choose(POLAR_LONG);
+    fprintf(fp,"  polar: cut %g aewald %g bsorder %d FFT %d %d %d\n",
+	    sqrt(off2),aewald,bsporder,nefft1,nefft2,nefft3); 
+    fprintf(fp,"         pscale %g %g %g %g piscale %g %g %g %g "
+	    "wscale %g %g %g %g d/u scale %g %g\n",
+	    special_polar_pscale[1],special_polar_pscale[2],
+	    special_polar_pscale[3],special_polar_pscale[4],
+	    special_polar_piscale[1],special_polar_piscale[2],
+	    special_polar_piscale[3],special_polar_piscale[4],
+	    special_polar_wscale[1],special_polar_wscale[2],
+	    special_polar_wscale[3],special_polar_wscale[4],
+	    polar_dscale,polar_uscale);
+  } else {
+    choose(POLAR);
+    fprintf(fp,"  polar: cut %g aewald %g\n",sqrt(off2),aewald);
+    fprintf(fp,"         pscale %g %g %g %g piscale %g %g %g %g "
+	    "wscale %g %g %g %g d/u scale %g %g\n",
+	    special_polar_pscale[1],special_polar_pscale[2],
+	    special_polar_pscale[3],special_polar_pscale[4],
+	    special_polar_piscale[1],special_polar_piscale[2],
+	    special_polar_piscale[3],special_polar_piscale[4],
+	    special_polar_wscale[1],special_polar_wscale[2],
+	    special_polar_wscale[3],special_polar_wscale[4],
+	    polar_dscale,polar_uscale);
+  }
+  
+  choose(USOLV);
+  fprintf(fp,"  precondition: cut %g\n",sqrt(off2));
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairAmoeba::init_one(int i, int j)
+{
+  double cutoff = 0.0;
+
+  if (hal_flag) {
+    choose(VDWL);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
+  if (repulse_flag) {
+    choose(REPULSE);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
+  if (disp_flag) {
+    if (use_dewald) choose(DISP_LONG);
+    else choose(DISP);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
+  if (mpole_flag) {
+    if (use_ewald) choose(MPOLE_LONG);
+    else choose(MPOLE);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
+  if (induce_flag) {
+    if (use_ewald) choose(POLAR_LONG);
+    else choose(POLAR);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
+  if (polar_flag) {
+    if (use_ewald) choose(POLAR_LONG);
+    else choose(POLAR);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
+  if (qxfer_flag) {
+    choose(QFER);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
+
+  return cutoff;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairAmoeba::pack_forward_comm(int n, int *list, double *buf,
+                                  int /*pbc_flag*/, int * /*pbc*/)
+{
+  int i,j,k,m;
+
+  m = 0;
+
+  if (cfstyle == INDUCE) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = uind[j][0];
+      buf[m++] = uind[j][1];
+      buf[m++] = uind[j][2];
+      buf[m++] = uinp[j][0];
+      buf[m++] = uinp[j][1];
+      buf[m++] = uinp[j][2];
+    }
+
+    if (poltyp == OPT) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        for (k = 0; k < optorder; k++) {
+          buf[m++] = uopt[j][k][0];
+          buf[m++] = uopt[j][k][1];
+          buf[m++] = uopt[j][k][2];
+          buf[m++] = uoptp[j][k][0];
+          buf[m++] = uoptp[j][k][1];
+          buf[m++] = uoptp[j][k][2];
+        }
+      }
+    }
+
+    /*
+    if (poltyp == TCG) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        for (k = 0; k < tcgnab; k++) {
+          buf[m++] = uad[k][j][0];
+          buf[m++] = uad[k][j][1];
+          buf[m++] = uad[k][j][2];
+          buf[m++] = uap[k][j][0];
+          buf[m++] = uap[k][j][1];
+          buf[m++] = uap[k][j][2];
+          buf[m++] = ubd[k][j][0];
+          buf[m++] = ubd[k][j][1];
+          buf[m++] = ubd[k][j][2];
+          buf[m++] = ubp[k][j][0];
+          buf[m++] = ubp[k][j][1];
+          buf[m++] = ubp[k][j][2];
+        }
+      }
+    }
+    */
+
+  } else if (cfstyle == RSD) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = rsd[j][0];
+      buf[m++] = rsd[j][1];
+      buf[m++] = rsd[j][2];
+      buf[m++] = rsdp[j][0];
+      buf[m++] = rsdp[j][1];
+      buf[m++] = rsdp[j][2];
+    }
+
+  } else if (cfstyle == SETUP_AMOEBA) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = xred[j][0];
+      buf[m++] = xred[j][1];
+      buf[m++] = xred[j][2];
+      for (k = 0; k < 13; k++)
+        buf[m++] = rpole[j][k];
+    }
+
+  } else if (cfstyle == SETUP_HIPPO) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      for (k = 0; k < 13; k++)
+        buf[m++] = rpole[j][k];
+    }
+
+  } else if (cfstyle == KMPOLE) {
+    int **nspecial = atom->nspecial;
+    int **special = atom->special;
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = ubuf(nspecial[j][0]).d;
+      for (k = 0; k < nspecial[j][0]; k++)
+        buf[m++] = ubuf(special[j][k]).d;
+    }
+
+  } else if (cfstyle == AMGROUP) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = ubuf(amgroup[j]).d;
+    }
+
+  } else if (cfstyle == PVAL) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = pval[j];
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,k,m,last;
+
+  m = 0;
+  last = first + n;
+
+  if (cfstyle == INDUCE) {
+    for (i = first; i < last; i++) {
+      uind[i][0] = buf[m++];
+      uind[i][1] = buf[m++];
+      uind[i][2] = buf[m++];
+      uinp[i][0] = buf[m++];
+      uinp[i][1] = buf[m++];
+      uinp[i][2] = buf[m++];
+    }
+
+    if (poltyp == OPT) {
+      for (i = first; i < last; i++) {
+        for (k = 0; k < optorder; k++) {
+          uopt[i][k][0] = buf[m++];
+          uopt[i][k][1] = buf[m++];
+          uopt[i][k][2] = buf[m++];
+          uoptp[i][k][0] = buf[m++];
+          uoptp[i][k][1] = buf[m++];
+          uoptp[i][k][2] = buf[m++];
+        }
+      }
+    }
+
+    /*
+    if (poltyp == TCG) {
+      for (i = first; i < last; i++) {
+        for (k = 0; k < tcgnab; k++) {
+          uad[k][i][0] = buf[m++];
+          uad[k][i][1] = buf[m++];
+          uad[k][i][2] = buf[m++];
+          uap[k][i][0] = buf[m++];
+          uap[k][i][1] = buf[m++];
+          uap[k][i][2] = buf[m++];
+          ubd[k][i][0] = buf[m++];
+          ubd[k][i][1] = buf[m++];
+          ubd[k][i][2] = buf[m++];
+          ubp[k][i][0] = buf[m++];
+          ubp[k][i][1] = buf[m++];
+          ubp[k][i][2] = buf[m++];
+        }
+      }
+    }
+    */
+
+  } else if (cfstyle == RSD) {
+    for (i = first; i < last; i++) {
+      rsd[i][0] = buf[m++];
+      rsd[i][1] = buf[m++];
+      rsd[i][2] = buf[m++];
+      rsdp[i][0] = buf[m++];
+      rsdp[i][1] = buf[m++];
+      rsdp[i][2] = buf[m++];
+    }
+
+  } else if (cfstyle == SETUP_AMOEBA) {
+    for (i = first; i < last; i++) {
+      xred[i][0] = buf[m++];
+      xred[i][1] = buf[m++];
+      xred[i][2] = buf[m++];
+      for (k = 0; k < 13; k++)
+        rpole[i][k] = buf[m++];
+    }
+
+  } else if (cfstyle == SETUP_HIPPO) {
+    for (i = first; i < last; i++) {
+      for (k = 0; k < 13; k++)
+        rpole[i][k] = buf[m++];
+    }
+
+
+  } else if (cfstyle == KMPOLE) {
+    int **nspecial = atom->nspecial;
+    int **special = atom->special;
+    for (i = first; i < last; i++) {
+      nspecial[i][0] = (int) ubuf(buf[m++]).i;
+      for (k = 0; k < nspecial[i][0]; k++)
+        special[i][k] = (tagint) ubuf(buf[m++]).i;
+    }
+
+  } else if (cfstyle == AMGROUP) {
+    for (i = first; i < last; i++) {
+      amgroup[i] = (int) ubuf(buf[m++]).i;
+    }
+
+  } else if (cfstyle == PVAL) {
+    for (i = first; i < last; i++) {
+      pval[i] = buf[m++];
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairAmoeba::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+
+  if (crstyle == FIELD) {
+    for (i = first; i < last; i++) {
+      buf[m++] = field[i][0];
+      buf[m++] = field[i][1];
+      buf[m++] = field[i][2];
+      buf[m++] = fieldp[i][0];
+      buf[m++] = fieldp[i][1];
+      buf[m++] = fieldp[i][2];
+    }
+  } else if (crstyle == ZRSD) {
+    for (i = first; i < last; i++) {
+      buf[m++] = zrsd[i][0];
+      buf[m++] = zrsd[i][1];
+      buf[m++] = zrsd[i][2];
+      buf[m++] = zrsdp[i][0];
+      buf[m++] = zrsdp[i][1];
+      buf[m++] = zrsdp[i][2];
+    }
+  } else if (crstyle == TORQUE) {
+    for (i = first; i < last; i++) {
+      buf[m++] = tq[i][0];
+      buf[m++] = tq[i][1];
+      buf[m++] = tq[i][2];
+    }
+  } else if (crstyle == UFLD) {
+    for (i = first; i < last; i++) {
+      buf[m++] = ufld[i][0];
+      buf[m++] = ufld[i][1];
+      buf[m++] = ufld[i][2];
+      buf[m++] = dufld[i][0];
+      buf[m++] = dufld[i][1];
+      buf[m++] = dufld[i][2];
+      buf[m++] = dufld[i][3];
+      buf[m++] = dufld[i][4];
+      buf[m++] = dufld[i][5];
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+
+  if (crstyle == FIELD) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      field[j][0] += buf[m++];
+      field[j][1] += buf[m++];
+      field[j][2] += buf[m++];
+      fieldp[j][0] += buf[m++];
+      fieldp[j][1] += buf[m++];
+      fieldp[j][2] += buf[m++];
+    }
+  } else if (crstyle == ZRSD) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      zrsd[j][0] += buf[m++];
+      zrsd[j][1] += buf[m++];
+      zrsd[j][2] += buf[m++];
+      zrsdp[j][0] += buf[m++];
+      zrsdp[j][1] += buf[m++];
+      zrsdp[j][2] += buf[m++];
+    }
+  } else if (crstyle == TORQUE) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      tq[j][0] += buf[m++];
+      tq[j][1] += buf[m++];
+      tq[j][2] += buf[m++];
+    }
+  } else if (crstyle == UFLD) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      ufld[j][0] += buf[m++];
+      ufld[j][1] += buf[m++];
+      ufld[j][2] += buf[m++];
+      dufld[j][0] += buf[m++];
+      dufld[j][1] += buf[m++];
+      dufld[j][2] += buf[m++];
+      dufld[j][3] += buf[m++];
+      dufld[j][4] += buf[m++];
+      dufld[j][5] += buf[m++];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack own values to buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PairAmoeba::pack_forward_grid(int flag, void *vbuf, int nlist, int *list)
+{
+  FFT_SCALAR *buf = (FFT_SCALAR *) vbuf;
+
+  if (flag == MPOLE_GRID) {
+    FFT_SCALAR *src = m_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == POLAR_GRID) {
+    FFT_SCALAR *src = p_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == POLAR_GRIDC) {
+    FFT_SCALAR *src = pc_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = src[2*list[i]];
+      buf[n++] = src[2*list[i]+1];
+    }
+  } else if (flag == DISP_GRID) {
+    FFT_SCALAR *src = d_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == INDUCE_GRID) {
+    FFT_SCALAR *src = i_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == INDUCE_GRIDC) {
+    FFT_SCALAR *src = ic_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = src[2*list[i]];
+      buf[n++] = src[2*list[i]+1];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's own values from buf and set own ghost values
+------------------------------------------------------------------------- */
+
+void PairAmoeba::unpack_forward_grid(int flag, void *vbuf, int nlist, int *list)
+{
+  FFT_SCALAR *buf = (FFT_SCALAR *) vbuf;
+
+  if (flag == MPOLE_GRID) {
+    FFT_SCALAR *dest = m_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] = buf[i];
+  } else if (flag == POLAR_GRID) {
+    FFT_SCALAR *dest = p_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] = buf[i];
+  } else if (flag == POLAR_GRIDC) {
+    FFT_SCALAR *dest = pc_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      dest[2*list[i]] = buf[n++];
+      dest[2*list[i]+1] = buf[n++];
+    }
+  } else if (flag == DISP_GRID) {
+    FFT_SCALAR *dest = d_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] = buf[i];
+  } else if (flag == INDUCE_GRID) {
+    FFT_SCALAR *dest = i_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] = buf[i];
+  } else if (flag == INDUCE_GRIDC) {
+    FFT_SCALAR *dest = ic_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      dest[2*list[i]] = buf[n++];
+      dest[2*list[i]+1] = buf[n++];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack ghost values into buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PairAmoeba::pack_reverse_grid(int flag, void *vbuf, int nlist, int *list)
+{
+  FFT_SCALAR *buf = (FFT_SCALAR *) vbuf;
+
+  if (flag == MPOLE_GRID) {
+    FFT_SCALAR *src = m_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == POLAR_GRID) {
+    FFT_SCALAR *src = p_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == POLAR_GRIDC) {
+    FFT_SCALAR *src = pc_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = src[2*list[i]];
+      buf[n++] = src[2*list[i]+1];
+    }
+  } else if (flag == DISP_GRID) {
+    FFT_SCALAR *src = d_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == INDUCE_GRID) {
+    FFT_SCALAR *src = i_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == INDUCE_GRIDC) {
+    FFT_SCALAR *src = ic_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = src[2*list[i]];
+      buf[n++] = src[2*list[i]+1];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's ghost values from buf and add to own values
+------------------------------------------------------------------------- */
+
+void PairAmoeba::unpack_reverse_grid(int flag, void *vbuf, int nlist, int *list)
+{
+  FFT_SCALAR *buf = (FFT_SCALAR *) vbuf;
+
+  if (flag == MPOLE_GRID) {
+    FFT_SCALAR *dest = m_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] += buf[i];
+  } else if (flag == POLAR_GRID) {
+    FFT_SCALAR *dest = p_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] += buf[i];
+  } else if (flag == POLAR_GRIDC) {
+    FFT_SCALAR *dest = pc_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      dest[2*list[i]] += buf[n++];
+      dest[2*list[i]+1] += buf[n++];
+    }
+  } else if (flag == DISP_GRID) {
+    FFT_SCALAR *dest = d_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] += buf[i];
+  } else if (flag == INDUCE_GRID) {
+    FFT_SCALAR *dest = i_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] += buf[i];
+  } else if (flag == INDUCE_GRIDC) {
+    FFT_SCALAR *dest = ic_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      dest[2*list[i]] += buf[n++];
+      dest[2*list[i]+1] += buf[n++];
+    }
+  }
+}
+
+// ----------------------------------------------------------------------
+// AMOEBA/HIPPO specific methods
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   assign atoms to polarization groups with unique IDs
+------------------------------------------------------------------------- */
+
+void PairAmoeba::assign_groups()
+{
+  int i,j,m,jtype,mtype;
+  int nbond,ngroup,ibond,igroup,ghostmark,anyghostmark;
+  tagint jglobal;
+
+  int nstack = 0;
+  int maxstack = 0;
+  int *stack = NULL;
+
+  int **special = atom->special;
+  int **nspecial = atom->nspecial;
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  // initially, groupID = atomID
+  // communicate new groupIDs to ghost atoms
+  
+  for (i = 0; i < nlocal; i++) amgroup[i] = tag[i];
+  cfstyle = AMGROUP;
+  comm->forward_comm_pair(this);
+
+  // loop until no ghost atom groupIDs are reset
+
+  while (1) {
+
+    // loop over all atoms and their group neighborhoods
+    
+    ghostmark = 0;
+    for (i = 0; i < nlocal; i++) {
+
+      // push atom I on stack
+	
+      nstack = 0;
+      if (nstack == maxstack) {
+	maxstack += DELTASTACK;
+	memory->grow(stack,maxstack,"amoeba:stack");
+      }
+      stack[nstack++] = i;
+
+      // loop over I's group neighborhood until stack is empty
+      
+      while (nstack > 0) {
+
+	// pop atom M off stack
+	  
+	m = stack[nstack-1];
+	nstack--;
+	mtype = amtype[m];
+
+	// loop over bond partners of atom M
+	
+	nbond = nspecial[m][0];
+	for (ibond = 0; ibond < nbond; ibond++) {
+	  jglobal = special[m][ibond];
+	  j = atom->map(jglobal);
+	  if (j < 0)
+	    error->one(FLERR,"AMOEBA group assignment bond neighbor not found");
+	  jtype = amtype[j];
+
+	  // if amtype of bondpartner J is not in polgroup of atom M, continue
+	    
+	  ngroup = npolgroup[mtype];
+	  for (igroup = 0; igroup < ngroup; igroup++)
+	    if (jtype == polgroup[mtype][igroup]) break;
+	  if (igroup == ngroup) continue;
+	    
+	  // if groupID of atoms J and M are the same, continue
+	  // else set atom with larger groupID to smaller groupID
+	  // if changed atom is ghost, set ghostmark, else push atom on stack
+	    
+	  if (amgroup[m] == amgroup[j]) continue;
+
+	  if (amgroup[m] > amgroup[j]) {
+	    amgroup[m] = amgroup[j];
+	    if (nstack == maxstack) {
+	      maxstack += DELTASTACK;
+	      memory->grow(stack,maxstack,"amoeba:stack");
+	    }
+	    stack[nstack++] = m;
+	  } else {
+	    amgroup[j] = amgroup[m];
+	    if (j >= nlocal) ghostmark = 1;
+	    else {
+	      if (nstack == maxstack) {
+		maxstack += DELTASTACK;
+		memory->grow(stack,maxstack,"amoeba:stack");
+	      }
+	      stack[nstack++] = j;
+	    }
+	  }
+	}
+      }
+    }
+
+    // communicate new groupIDs to ghost atoms
+    
+    cfstyle = AMGROUP;
+    comm->forward_comm_pair(this);
+
+    // done if no proc reset groupID of a ghost atom
+    
+    MPI_Allreduce(&ghostmark,&anyghostmark,1,MPI_INT,MPI_MAX,world);
+    if (!anyghostmark) break;
+  }
+
+  memory->destroy(stack);
+
+  // print group count
+
+  int count = 0;
+  for (i = 0; i < nlocal; i++)
+    if (tag[i] == amgroup[i]) count++;
+  bigint bcount = count;
+  bigint allbcount;
+  MPI_Allreduce(&bcount,&allbcount,1,MPI_LMP_BIGINT,MPI_SUM,world);
+
+  if (comm->me == 0) {
+    if (screen)
+      fprintf(screen,"  AMOEBA/HIPPO group count: " BIGINT_FORMAT "\n",allbcount);
+    if (logfile)
+      fprintf(logfile,"  AMOEBA/HIPPO group count: " BIGINT_FORMAT "\n",allbcount);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   adjust xred for ghost atoms due to PBC
+------------------------------------------------------------------------- */
+
+void PairAmoeba::pbc_xred()
+{
+  double prd,prd_half,delta;
+  
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  if (domain->xperiodic) {
+    prd = domain->xprd;
+    prd_half = domain->xprd_half;
+    for (int i = nlocal; i < nall; i++) {
+      delta = xred[i][0] - x[i][0];
+      while (fabs(delta) > prd_half) {
+	if (delta < 0.0) xred[i][0] += prd;
+	else xred[i][0] -= prd;
+	delta = xred[i][0] - x[i][0];
+      }
+    }
+  }
+
+  if (domain->yperiodic) {
+    prd = domain->yprd;
+    prd_half = domain->yprd_half;
+    for (int i = nlocal; i < nall; i++) {
+      delta = xred[i][1] - x[i][1];
+      while (fabs(delta) > prd_half) {
+	if (delta < 0.0) xred[i][1] += prd;
+	else xred[i][1] -= prd;
+	delta = xred[i][1] - x[i][1];
+      }
+    }
+  }
+  
+  if (domain->zperiodic) {
+    prd = domain->zprd;
+    prd_half = domain->zprd_half;
+    for (int i = nlocal; i < nall; i++) {
+      delta = xred[i][2] - x[i][2];
+      while (fabs(delta) > prd_half) {
+	if (delta < 0.0) xred[i][2] += prd;
+	else xred[i][2] -= prd;
+	delta = xred[i][2] - x[i][2];
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   build reduced-size preconditioner neigh list from master neigh list
+------------------------------------------------------------------------- */
+
+void PairAmoeba::precond_neigh()
+{
+  int i,j,ii,jj,n,inum,jnum;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *neighptr;
+
+  // set cutoffs and taper coeffs
+  // NOTE: should this cutoff include skin = 2.0 ?
+  // Josh is checking
+
+  choose(USOLV);
+
+  // atoms and neighbor list
+
+  double **x = atom->x;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // store all induce neighs of owned atoms
+  // scan full neighbor list of I
+
+  ipage_precond->reset();
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+
+    n = 0;
+    neighptr = ipage_precond->vget();
+
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK15;
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < off2) neighptr[n++] = jlist[jj];
+    }
+
+    firstneigh_precond[i] = neighptr;
+    numneigh_precond[i] = n;
+    ipage_precond->vgot(n);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate Vdwl arrays
+------------------------------------------------------------------------- */
+
+void PairAmoeba::initialize_vdwl()
+{
+  radmin = radmin4 = epsilon = epsilon4 = NULL;
+}
+
+// NOTE: n_amclass may be much larger than actual atom classes ??
+//       due to format of Tinker PRM file
+
+void PairAmoeba::allocate_vdwl()
+{
+  memory->create(radmin,n_amclass+1,n_amclass+1,"amoeba:radmin");
+  memory->create(radmin4,n_amclass+1,n_amclass+1,"amoeba:radmin4");
+  memory->create(epsilon,n_amclass+1,n_amclass+1,"amoeba:epsilon");
+  memory->create(epsilon4,n_amclass+1,n_amclass+1,"amoeba:epsilon4");
+}
+ 
+void PairAmoeba::deallocate_vdwl()
+{
+  memory->destroy(radmin);
+  memory->destroy(radmin4);
+  memory->destroy(epsilon);
+  memory->destroy(epsilon4);
+}
+
+/* ----------------------------------------------------------------------
+   allocate small-size arrays
+------------------------------------------------------------------------- */
+
+void PairAmoeba::initialize_smallsize()
+{
+  copt = copm = NULL;
+  a_ualt = ap_ualt = NULL;
+  b_ualt = bp_ualt = NULL;
+  c_ualt = cp_ualt = NULL;
+  bpred = bpredp = bpreds = bpredps = NULL;
+  gear = aspc = NULL;
+}
+
+void PairAmoeba::allocate_smallsize()
+{
+  // NOTE: are optorder and maxualt always initialized ?
+  //       maybe there should be if tests here
+
+  // note use of optorder+1
+
+  copt = new double[optorder+1];
+  copm = new double[optorder+1];
+
+  a_ualt = new double[maxualt*(maxualt+1)/2];
+  ap_ualt = new double[maxualt*(maxualt+1)/2];
+  b_ualt = new double[maxualt];
+  bp_ualt = new double[maxualt];
+  memory->create(c_ualt,maxualt,maxualt,"amoeba:c_ualt");
+  memory->create(cp_ualt,maxualt,maxualt,"amoeba:cp_ualt");
+  bpred = new double[maxualt];
+  bpredp = new double[maxualt];
+  bpreds = new double[maxualt];
+  bpredps = new double[maxualt];
+  if (use_pred) {
+    if (polpred == GEAR) gear = new double[maxualt];
+    if (polpred == ASPC) aspc = new double[maxualt];
+  }
+}
+
+void PairAmoeba::deallocate_smallsize()
+{
+  delete [] copt;
+  delete [] copm;
+  delete [] a_ualt;
+  delete [] ap_ualt;
+  delete [] b_ualt;
+  delete [] bp_ualt;
+  memory->destroy(c_ualt);
+  memory->destroy(cp_ualt);
+  delete [] bpred;
+  delete [] bpredp;
+  delete [] bpreds;
+  delete [] bpredps;
+  delete [] gear;
+  delete [] aspc;
+}
+
+/* ----------------------------------------------------------------------
+   set cutoffs, taper constants, PME params for a FF component
+------------------------------------------------------------------------- */
+
+void PairAmoeba::choose(int which)
+{
+  double off,cut;
+
+  // short-range only terms
+  
+  if (which == VDWL) {
+    off = vdwcut;
+    cut = vdwtaper;
+  } else if (which == REPULSE) {
+    off = repcut;
+    cut = reptaper;
+  } else if (which == QFER) {
+    off = ctrncut;
+    cut = ctrntaper;
+  } else if (which == DISP) {
+    off = dispcut;
+    cut = disptaper;
+    aewald = 0.0;
+  } else if (which == MPOLE) {
+    off = mpolecut;
+    cut = mpoletaper;
+    aewald = 0.0;
+  } else if (which == POLAR) {
+    off = ewaldcut;
+    cut = 0.99*off;   // not used
+    aewald = 0.0;
+  } else if (which == USOLV) {
+    off = usolvcut;
+    cut = 0.99*off;   // not used
+
+  // short-range + long-range terms
+    
+  } else if (which == DISP_LONG) {
+    off = dispcut;
+    cut = 0.99*cut;   // not used
+    aewald = adewald;
+  } else if (which == MPOLE_LONG) {
+    off = mpolecut;
+    cut = 0.99*cut;   // not used
+    aewald = aeewald;
+  } else if (which == POLAR_LONG) {
+    off = ewaldcut;
+    cut = 0.99*off;   // not used
+    aewald = apewald;
+  }
+  
+  off2 = off*off;
+  cut2 = cut*cut;
+
+  // taper coeffs
+
+  double denom = pow(off-cut,5.0);
+  c0 = off*off2 * (off2 - 5.0*off*cut + 10.0*cut2) / denom;
+  c1 = -30.0 * off2*cut2 / denom;
+  c2 = 30.0 * (off2*cut+off*cut2) / denom;
+  c3 = -10.0 * (off2 + 4.0*off*cut + cut2) / denom;
+  c4 = 15.0 * (off+cut) / denom;
+  c5 = -6.0 / denom;
+}
+
+/* ----------------------------------------------------------------------
+   compute mixing rules for all pairwise params on a per-class basis
+   override default mixing with VDWLPR entries in force field file
+   NOTE: not yet processing explicit VDWL14 entries in force field file
+------------------------------------------------------------------------- */
+
+void PairAmoeba::mix()
+{
+  int i,j,m;
+  double ei,ej,sei,sej,eij;
+  double ri,rj,sri,srj,rij;
+
+  double TWOSIX = pow(2.0,1.0/6.0);
+
+  for (i = 1; i <= n_amclass; i++) {
+    
+    // printf("MIX i %d nclass %d eps %g sigma %g\n",
+    //        i,n_amclass,vdwl_eps[i],vdwl_sigma[i]);
+    
+    for (j = i; j <= n_amclass; j++) {
+      ei = vdwl_eps[i];
+      ej = vdwl_eps[j];
+      ri = vdwl_sigma[i];
+      rj = vdwl_sigma[j];
+      
+      if (radius_type == SIGMA) {
+        ri *= TWOSIX;
+        rj *= TWOSIX;
+      }
+      if (radius_size == DIAMETER) {
+        ri *= 0.5;
+        rj *= 0.5;
+      }
+      
+      sri = sqrt(ri);
+      ei = fabs(ei);
+      sei = sqrt(ei);
+      srj = sqrt(rj);
+      ej = fabs(ej);
+      sej = sqrt(ej);
+
+      if (ri == 0.0 && rj == 0.0) {
+        rij = 0.0;
+      } else if (radius_rule == ARITHMETIC) {
+        rij = ri + rj;
+      } else if (radius_rule == GEOMETRIC) {
+        rij = 2.0 * sri * srj;
+      } else if (radius_rule == CUBIC_MEAN) {
+        rij = 2.0 * (ri*ri*ri + rj*rj*rj) / (ri*ri + rj*rj);
+      } else {
+        rij = ri + rj;
+      }
+
+      if (ei == 0.0 && ej == 0.0) {
+        eij = 0.0;
+      } else if (epsilon_rule == ARITHMETIC) {
+        eij = 0.5 * (ei + ej);
+      } else if (epsilon_rule == GEOMETRIC) {
+        eij = sei * sej;
+      } else if (epsilon_rule == HARMONIC) {
+        eij = 2.0 * (ei*ej) / (ei+ej);
+      } else if (epsilon_rule == HHG) {
+        eij = 4.0 * (ei*ej) / ((sei+sej)*(sei+sej));
+      } else if (epsilon_rule == W_H) {
+        eij = 2.0 * (sei*sej) * pow(ri*rj,3.0) / (pow(ri,6.0) + pow(rj,6.0));
+      } else {
+        eij = sei * sej;
+      }
+
+      radmin[j][i] = radmin[i][j] = rij;
+      radmin4[j][i] = radmin4[i][j] = rij;
+      epsilon[j][i] = epsilon[i][j] = eij;
+      epsilon4[j][i] = epsilon4[i][j] = eij;
+    }
+  }
+
+  // override with VDWPR pairwise entries from force field file
+
+  for (m = 0; m < nvdwl_pair; m++) {
+    i = vdwl_class_pair[m][0];
+    j = vdwl_class_pair[m][1];
+    rij = vdwl_sigma_pair[m];
+    eij = vdwl_eps_pair[m];
+    
+    if (radius_type == SIGMA) rij *= TWOSIX;
+
+    radmin[j][i] = radmin[i][j] = rij;
+    radmin4[j][i] = radmin4[i][j] = rij;
+    epsilon[j][i] = epsilon[i][j] = eij;
+    epsilon4[j][i] = epsilon4[i][j] = eij;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   zero internal energy and virial terms
+------------------------------------------------------------------------- */
+
+void PairAmoeba::zero_energy_force_virial()
+{
+  ehal = erepulse = edisp = epolar = empole = eqxfer = 0.0;
+
+  fhal = modify->fix[ifhal]->array_atom;
+  frepulse = modify->fix[ifrepulse]->array_atom;
+  fdisp = modify->fix[ifdisp]->array_atom;
+  fpolar = modify->fix[ifpolar]->array_atom;
+  fmpole = modify->fix[ifmpole]->array_atom;
+  fqxfer = modify->fix[ifqxfer]->array_atom;
+
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  memset(&fhal[0][0],0,3*nall*sizeof(double));
+  memset(&frepulse[0][0],0,3*nall*sizeof(double));
+  memset(&fdisp[0][0],0,3*nall*sizeof(double));
+  memset(&fpolar[0][0],0,3*nall*sizeof(double));
+  memset(&fmpole[0][0],0,3*nall*sizeof(double));
+  memset(&fqxfer[0][0],0,3*nall*sizeof(double));
+
+  for (int i = 0; i < 6; i++) {
+    virhal[i] = 0.0;
+    virrepulse[i] = 0.0;
+    virdisp[i] = 0.0;
+    virpolar[i] = 0.0;
+    virmpole[i] = 0.0;
+    virqxfer[i] = 0.0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+  grow local vectors and arrays if necessary
+  keep them atom->nmax in length
+  NOTE: some of these do not need to grow unless nlocal > atom->nmax
+        these are ones that never store ghost values
+        could realloc them separately
+        e.g. thetai,igrid,fopt
+------------------------------------------------------------------------- */
+
+void PairAmoeba::grow_local()
+{
+  // free vectors and arrays
+
+  memory->destroy(xaxis2local);
+  memory->destroy(yaxis2local);
+  memory->destroy(zaxis2local);
+  memory->destroy(rpole);
+  memory->destroy(tq);
+
+  if (amoeba) {
+    memory->destroy(ired2local);
+    memory->destroy(xred);
+  }
+
+  memory->destroy(uind);
+  memory->destroy(uinp);
+  memory->destroy(udirp);
+  if (poltyp == OPT) {
+    memory->destroy(uopt);
+    memory->destroy(uoptp);
+    memory->destroy(fopt);
+    memory->destroy(foptp);
+  }
+  memory->destroy(field);
+  memory->destroy(fieldp);
+  memory->destroy(ufld);
+  memory->destroy(dufld);
+  memory->destroy(rsd);
+  memory->destroy(rsdp);
+  memory->destroy(zrsd);
+  memory->destroy(zrsdp);
+
+  memory->destroy(thetai1);
+  memory->destroy(thetai2);
+  memory->destroy(thetai3);
+  memory->destroy(igrid);
+
+  memory->destroy(numneigh_dipole);
+  memory->sfree(firstneigh_dipole);
+  memory->sfree(firstneigh_dipdip);
+
+  if (poltyp == MUTUAL && pcgprec) {
+    memory->destroy(numneigh_precond);
+    memory->sfree(firstneigh_precond);
+    memory->sfree(firstneigh_pcpc);
+  }
+
+  // reset nmax
+
+  nmax = atom->nmax;
+
+  // re-allocate vectors and arrays
+  // note use of optorder+1 for uopt and uoptp
+
+  memory->create(xaxis2local,nmax,"amoeba:xaxis2local");
+  memory->create(yaxis2local,nmax,"amoeba:yaxis2local");
+  memory->create(zaxis2local,nmax,"amoeba:zaxis2local");
+  memory->create(rpole,nmax,13,"amoeba:rpole");
+  memory->create(tq,nmax,3,"amoeba:tq");
+
+  if (amoeba) {
+    memory->create(ired2local,nmax,"amoeba:ired2local");
+    memory->create(xred,nmax,3,"amoeba:xred");
+  }
+
+  memory->create(uind,nmax,3,"amoeba:uind");
+  memory->create(uinp,nmax,3,"amoeba:uinp");
+  memory->create(udirp,nmax,3,"amoeba:uinp");
+  if (poltyp == OPT) {
+    memory->create(uopt,nmax,optorder+1,3,"amoeba:uopt");
+    memory->create(uoptp,nmax,optorder+1,3,"amoeba:uopt");
+    memory->create(fopt,nmax,optorder,10,"amoeba:fopt");
+    memory->create(foptp,nmax,optorder,10,"amoeba:foptp");
+  }
+  memory->create(field,nmax,3,"amoeba:field");
+  memory->create(fieldp,nmax,3,"amoeba:fieldp");
+  memory->create(ufld,nmax,3,"amoeba:ufld");
+  memory->create(dufld,nmax,6,"amoeba:dufld");
+  memory->create(rsd,nmax,3,"amoeba:rsd");
+  memory->create(rsdp,nmax,3,"amoeba:rsdp");
+  memory->create(zrsd,nmax,3,"amoeba:zrsd");
+  memory->create(zrsdp,nmax,3,"amoeba:zrsdp");
+
+  if (use_ewald || use_dewald) {
+    memory->create(thetai1,nmax,bsordermax,4,"amoeba:thetai1");
+    memory->create(thetai2,nmax,bsordermax,4,"amoeba:thetai2");
+    memory->create(thetai3,nmax,bsordermax,4,"amoeba:thetai3");
+    memory->create(igrid,nmax,3,"amoeba:igrid");
+  }
+
+  memory->create(numneigh_dipole,nmax,"amoeba:numneigh_dipole");
+  firstneigh_dipole = (int **)
+    memory->smalloc(nmax*sizeof(int *),"induce:firstneigh_dipole");
+  firstneigh_dipdip = (double **)
+    memory->smalloc(nmax*sizeof(double *),"induce:firstneigh_dipdip");
+
+  if (poltyp == MUTUAL && pcgprec) {
+    memory->create(numneigh_precond,nmax,"amoeba:numneigh_precond");
+    firstneigh_precond = (int **)
+      memory->smalloc(nmax*sizeof(int *),"induce:firstneigh_precond");
+    firstneigh_pcpc = (double **)
+      memory->smalloc(nmax*sizeof(double *),"induce:firstneigh_pcpc");
+  }
+}
+
+// ----------------------------------------------------------------------
+// debug output methods
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   dump ID + 6 values from 2 (N,3) per-atom arrays
+   only proc 0 can write
+   file is already open
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dump6(FILE *fp, const char *columns, double scale,
+		       double **a, double **b)
+{
+  int i,j,m;
+  MPI_Status status;
+  MPI_Request request;
+  
+  // setup
+
+  int size_one = 7;
+  int nlocal = atom->nlocal;
+
+  char boundstr[9];          // encoding of boundary flags
+  domain->boundary_string(boundstr);
+
+  int maxlocal;
+  MPI_Allreduce(&nlocal,&maxlocal,1,MPI_INT,MPI_MAX,world);
+
+  double *buf;
+  memory->create(buf,maxlocal*size_one,"amoeba:buf");
+
+  // pack my data
+
+  tagint *tag = atom->tag;
+
+  m = 0;
+  for (i = 0; i < nlocal; i++) {
+    buf[m++] = tag[i];
+    buf[m++] = scale*a[i][0];
+    buf[m++] = scale*a[i][1];
+    buf[m++] = scale*a[i][2];
+    buf[m++] = scale*b[i][0];
+    buf[m++] = scale*b[i][1];
+    buf[m++] = scale*b[i][2];
+  }
+
+  // write file
+  
+  if (me == 0) {
+    fprintf(fp,"ITEM: TIMESTEP\n");
+    fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
+    fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
+    fprintf(fp,BIGINT_FORMAT "\n",atom->natoms);
+    fprintf(fp,"ITEM: BOX BOUNDS %s\n",boundstr);
+    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[0],domain->boxhi[0]);
+    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[1],domain->boxhi[1]);
+    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[2],domain->boxhi[2]);
+    fprintf(fp,"ITEM: ATOMS %s\n",columns);
+  }
+
+  int nlines;
+  double tmp;
+  
+  if (me == 0) {
+    for (int iproc = 0; iproc < nprocs; iproc++) {
+      if (iproc) {
+	MPI_Irecv(buf,maxlocal*size_one,MPI_DOUBLE,iproc,0,world,&request);
+	MPI_Send(&tmp,0,MPI_INT,iproc,0,world);
+	MPI_Wait(&request,&status);
+	MPI_Get_count(&status,MPI_DOUBLE,&nlines);
+	nlines /= size_one;
+      } else nlines = nlocal;
+      
+      m = 0;
+      for (i = 0; i < nlines; i++) {
+	for (j = 0; j < size_one; j++) {
+	  if (j == 0) fprintf(fp,"%d",static_cast<tagint> (buf[m]));
+	  else fprintf(fp," %g",buf[m]);
+	  m++;
+	}
+	fprintf(fp,"\n");
+      }
+    }
+
+  } else {
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
+    MPI_Rsend(buf,nlocal*size_one,MPI_DOUBLE,0,0,world);
+  }
+
+  // clean up
+
+  memory->destroy(buf);
+}
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
new file mode 100644
index 0000000000..b28a00fb84
--- /dev/null
+++ b/src/AMOEBA/pair_amoeba.h
@@ -0,0 +1,500 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(amoeba,PairAmoeba)
+
+#else
+
+#ifndef LMP_PAIR_AMOEBA_H
+#define LMP_PAIR_AMOEBA_H
+
+#include "pair.h"
+#include <cmath>
+#include <cstdio>
+
+#ifdef FFT_SINGLE
+typedef float FFT_SCALAR;
+#else
+typedef double FFT_SCALAR;
+#endif
+
+namespace LAMMPS_NS {
+
+#define SBBITS15 29
+#define NEIGHMASK15 0x1FFFFFFF
+  //#define SBBITS15 30
+  //#define NEIGHMASK15 0x3FFFFFFF
+
+class PairAmoeba : public Pair {
+ public:
+  PairAmoeba(class LAMMPS *);
+  ~PairAmoeba();
+  void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+
+  void pack_forward_grid(int, void *, int, int *);
+  void unpack_forward_grid(int, void *, int, int *);
+  void pack_reverse_grid(int, void *, int, int *);
+  void unpack_reverse_grid(int, void *, int, int *);
+
+ protected:
+  int me,nprocs;
+  int nmax;        // allocation for owned+ghost
+  int nlocalmax;   // allocation for just owned
+  int cfstyle,crstyle;      // style of forward/reverse comm operations
+  int nualt;
+  double electric;
+  double rotate[3][3];   // rotation matrix
+
+  int amoeba,hippo;          // which force field, only one is set
+  int first_flag;            // 1 before first init_style()
+  int first_flag_compute;    // 1 before first call to compute()
+  int optlevel;
+
+  // turn on/off components of force field
+
+  int hal_flag,repulse_flag,disp_flag,induce_flag,polar_flag,mpole_flag,qxfer_flag;
+  int rspace_flag,kspace_flag;
+
+  // DEBUG flags
+
+  int uind_flag;
+
+  // DEBUG timers
+
+  double time_init,time_hal,time_repulse,time_disp;
+  double time_mpole,time_induce,time_polar,time_qxfer;
+  
+  // energy, force, and virial components
+
+  int ifhal,ifrepulse,ifdisp,ifpolar,ifmpole,ifqxfer;
+  double ehal,erepulse,edisp,epolar,empole,eqxfer;
+  double **fhal,**frepulse,**fdisp,**fpolar,**fmpole,**fqxfer;
+  double virhal[6],virrepulse[6],virdisp[6],virpolar[6],virmpole[6],virqxfer[6];
+
+  // scalar values defined in force-field file
+
+  char *forcefield;          // FF name
+  double am_dielectric;
+
+  int opbendtype,vdwtype;
+  int radius_rule,radius_type,radius_size,epsilon_rule;
+
+  double bond_cubic,bond_quartic;
+  double angle_cubic,angle_quartic,angle_pentic,angle_sextic;
+  double opbend_cubic,opbend_quartic,opbend_pentic,opbend_sextic;
+  double torsion_unit;
+
+  int poltyp;
+
+  double special_hal[5];
+  double special_repel[5];
+  double special_disp[5];
+  double special_mpole[5];
+  double special_polar_pscale[5];
+  double special_polar_piscale[5];
+  double special_polar_wscale[5];
+
+  double polar_dscale,polar_uscale;
+  
+  // scalar values defined in keyfile
+
+  double dhal,ghal;
+
+  double vdwcut,vdwtaper;
+  double repcut,reptaper;
+  double dispcut,disptaper;
+  double mpolecut,mpoletaper;
+  double ctrncut,ctrntaper;
+
+  double ewaldcut;
+  double dewaldcut;
+  double usolvcut;
+
+  int use_ewald,use_dewald;
+  
+  int use_pred;
+  int politer,polpred;
+  int pcgprec,pcgguess;
+  double pcgpeek;
+  int tcgnab,optorder;
+  int maxualt;
+  double poleps;
+  double udiag;
+
+  int aeewald_key,apewald_key,adewald_key;
+  int pmegrid_key,dpmegrid_key;
+  
+  // types and classes
+
+  int n_amtype;                   // # of defined AMOEBA types, 1-N
+  int n_amclass;                  // # of defined AMOEBA classes, 1-N
+  int max_amtype;                 // allocation length of per-type data
+  int max_amclass;                // allocation length of per-class data
+
+  int *amtype_defined;            // 1 if type was defined in FF file
+  int *amclass_defined;           // 1 if class was defined in FF file
+  int *amtype2class;              // amt2c[i] = class which type I belongs to
+  
+  // static per-atom properties, must persist as atoms migrate
+
+  int index_amtype,index_amgroup,index_ired;
+  int index_xaxis,index_yaxis,index_zaxis;
+  int index_polaxe,index_pval;
+
+  int *amtype;                    // AMOEBA type, 1 to N_amtype
+  int *amgroup;                   // AMOEBA polarization group, 1 to Ngroup
+  tagint *ired;                   // ID of atom that H is bonded to
+  tagint *xaxis,*yaxis,*zaxis;    // IDs of nearby atoms for multipole def
+  int *polaxe;
+  double *pval;
+  
+  char *id_pole,*id_udalt,*id_upalt;
+  class FixStore *fixpole;        // stores pole = multipole components
+  class FixStore *fixudalt;       // stores udalt = induced dipole history
+  class FixStore *fixupalt;       // stores upalt = induced dipole history
+
+  // static per-type properties defined in force-field file
+
+  int *atomic_num;        // atomic number
+  int *valence;           // valence (# of possible bonds)
+  double *am_mass;        // atomic weight
+  double *am_q;           // charge
+  double **am_mu;         // dipole moment
+
+  double *polarity;       // for polar
+  double *pdamp;          // for polar
+  double *thole;          // for polar
+  double *dirdamp;        // for polar
+  int *npolgroup;         // # of other types in polarization group, per-type
+  int **polgroup;         // list of other types in polarization group, per-type
+
+  double *sizpr,*dmppr,*elepr;
+
+  // multipole frame info for each amtype, read from PRM file
+
+  int *nmultiframe;             // # of frames for each type
+  int **mpaxis;                 // polaxe values         
+  int **xpole,**ypole,**zpole;  // other types in xyz dirs for multipole frame
+  double ***fpole;              // 13 values from file
+                                // 0 = monopole, same as q
+                                // 1,2,3 = 3 dipole components
+                                // 4-12 = 9 quadrupole components
+
+  // static per-class properties defined in force-field file
+
+  double *vdwl_eps;       // Vdwl epsilon for each class of atom
+  double *vdwl_sigma;     // Vdwl sigma for each class of atom
+  double *kred;           // fraction that H atoms move towards bonded atom
+                          // used in Vdwl, 0.0 if not H atom
+  double *csix,*adisp;    // used in dispersion
+  double *chgct,*dmpct;   // used in charge transfer
+  double *pcore,*palpha;  // for multipole
+
+  int **vdwl_class_pair;    // Vdwl iclass/jclass for pair of classes
+  double *vdwl_eps_pair;    // Vdwl epsilon for pair of classes
+  double *vdwl_sigma_pair;  // Vdwl sigma for pair of classes
+  int nvdwl_pair;           // # of pairwise Vdwl entries in file
+  int max_vdwl_pair;        // size of allocated data for pairwise Vdwl
+  
+  // vectors and arrays of small size
+
+  double *copt,*copm;         // 0:optorder in length
+  double *gear,*aspc;
+
+  double *a_ualt,*ap_ualt;    // maxualt*(maxualt+1)/2 in length
+  double *b_ualt,*bp_ualt;    // maxualt in length
+  double **c_ualt,**cp_ualt;  // maxualt x maxualt in size
+                              // indices NOT flipped vs Fortran
+  double *bpred,*bpredp,*bpreds,*bpredps;   // maxualt in length
+
+  double vmsave[6];           // multipole virial saved to use in polar
+
+  double csixpr;              // square of csix for all atoms
+
+  // params common to pairwise terms
+
+  double off2,cut2;
+  double c0,c1,c2,c3,c4,c5;
+
+  // Vdwl hal params - only for AMOEBA
+
+  double **radmin,**epsilon;
+  double **radmin4,**epsilon4;
+
+  // peratom values computed each step
+  // none of them persist with atoms
+  // some of them need communication to ghosts
+  // NOTE: allocated to nlocal or nmax?
+  
+  double **rpole;  // multipole, comm to ghosts
+
+  int *xaxis2local,*yaxis2local,*zaxis2local;  // xyz axis IDs -> local indices
+                                               // just for owned atoms
+                                               // set to self if not defined
+
+  int *ired2local;   // local indices of ired IDs, computed for owned and ghost
+  double **xred;     // altered coords for H atoms for Vdwl, comm to ghosts
+
+  double **tq;       // torque from pairwise multipole, reverse comm from ghosts
+
+  double **uind,**uinp;     // computed by induce, comm to ghosts
+  double **udirp;
+  double **rsd,**rsdp;      // used by induce, comm to ghosts
+
+  double **field,**fieldp;  // used by induce, reverse comm from ghosts
+  double ***uopt,***uoptp;  // Nlocal x Optorder+1 x 3 arrays
+
+  double **ufld,**dufld;    // used by polar, reverse comm from ghosts
+  double **zrsd,**zrsdp;    // used by induce, reverse comm from ghosts
+
+  double ***uad,***uap,***ubd,***ubp;   // used by TCG (not for now)
+
+  double ***fopt,***foptp;        // computed in induce, used by polar, if OPT
+                                  // Nlocal x optorder x 10
+  
+  // derived local neighbor lists
+
+  int *numneigh_dipole;          // number of dipole neighs for each atom
+  int **firstneigh_dipole;       // ptr to each atom's dipole neigh indices
+  MyPage<int> *ipage_dipole;     // pages of neighbor indices for dipole neighs
+
+  double **firstneigh_dipdip;    // ptr to each atom's dip/dip values
+  MyPage<double> *dpage_dipdip;  // pages of dip/dip values for dipole neighs
+
+  int *numneigh_precond;         // number of precond neighs for each atom
+  int **firstneigh_precond;      // ptr to each atom's precond neigh indices
+  MyPage<int> *ipage_precond;    // pages of neighbor indices for precond neighs
+
+  double **firstneigh_pcpc;      // ptr to each atom's pc/pc values
+  MyPage<double> *dpage_pcpc;    // pages of pc/pc values for precond neighs
+
+  // KSpace data
+  // in indices = owned portion of grid in spatial decomp
+  // out indices = in + ghost grid cells
+  // fft indices = owned portion of grid in FFT decomp
+  
+  int nefft1,nefft2,nefft3;   // for electrostatic PME operations
+  int ndfft1,ndfft2,ndfft3;   // for dispersion PME operations
+
+  int bseorder;               // for electrostatics
+  int bsporder;               // for polarization
+  int bsdorder;               // for dispersion
+  int bsordermax;             // max of 3 bsorder values
+  
+  double aewald;              // current Ewald alpha
+  double aeewald;             // for electrostatics
+  double apewald;             // for polarization
+  double adewald;             // for dispersion
+  
+  double *bsmod1,*bsmod2,*bsmod3;    // B-spline module along abc axes
+                                     // set to max of any nfft1,nfft2,nfft3
+
+  double ***thetai1,***thetai2,***thetai3;   // B-spline coeffs along abc axes
+                                             // Nlocal x max bsorder x 4
+
+  int **igrid;       // grid indices for each owned particle, Nlocal x 3
+
+  double **bsbuild;  // used internally in bsplgen, max-bsorder x max-bsorder
+                     // indices ARE flipped vs Fortran
+
+  // Kspace data for induce and polar
+  
+  double *qfac;                         // convoulution pre-factors
+  double **cmp,**fmp,**cphi,**fphi;     // Cartesian and fractional multipoles 
+
+  // params for current KSpace solve and FFT being worked on
+  
+  int nfft1,nfft2,nfft3;   // size of FFT
+  int bsorder;             // stencil size
+  double recip[3][3];      // indices NOT flipped vs Fortran
+  double ctf[10][10];      // indices NOT flipped vs Fortran
+  double ftc[10][10];      // indices NOT flipped vs Fortran
+
+  class AmoebaConvolution *m_kspace,*p_kspace,*pc_kspace,*d_kspace;
+  class AmoebaConvolution *i_kspace,*ic_kspace;
+  
+  // FFT grid size factors
+
+  int nfactors;      // # of factors
+  int *factors;      // list of possible factors (2,3,5)
+  
+  // components of force field
+
+  void hal();
+
+  void repulsion();
+  void damprep(double, double, double, double, double, double, double, double,
+               int, double, double, double *);
+
+  void dispersion();
+  void dispersion_real();
+  void dispersion_kspace();
+
+  void multipole();
+  void multipole_real();
+  void multipole_kspace();
+
+  void polar();
+  void polar_energy();
+  void polar_real();
+  void polar_kspace();
+  void damppole(double, int, double, double, double *, double *, double *);
+
+  void induce();
+  void ulspred();
+  void ufield0c(double **, double **);
+  void uscale0b(int, double **, double **, double **, double **);
+  void dfield0c(double **, double **);
+  void umutual1(double **, double **);
+  void umutual2b(double **, double **);
+  void udirect1(double **);
+  void udirect2b(double **, double **);
+  void dampmut(double, double, double, double *);
+  void dampdir(double, double, double, double *, double *);
+  void cholesky(int, double *, double *);
+
+  void charge_transfer();
+
+  // KSpace methods
+
+  void lattice();
+  void moduli();
+  void bspline(double, int, double *);
+  void dftmod(double *, double *, int, int);
+  void bspline_fill();
+  void bsplgen(double, double **);
+  void cmp_to_fmp(double **, double **);
+  void cart_to_frac();
+  void fphi_to_cphi(double **, double **);
+  void frac_to_cart();
+
+  void grid_mpole(double **, double ***);
+  void fphi_mpole(double ***, double **);
+  void grid_uind(double **, double **, double ****);
+  void fphi_uind(double ****, double **, double **, double **);
+  void grid_disp(double ***);
+
+  void kewald();
+  void kewald_parallel(int, int, int, int,
+		       int &, int &, int &, int &, int &, int &,
+		       int &, int &, int &, int &, int &, int &,
+		       int &, int &, int &, int &, int &, int &);
+  double ewaldcof(double);
+  int factorable(int);
+
+  // debug methods
+
+  FILE *fp_uind;
+  void dump6(FILE *, const char *, double, double **, double **);
+
+  // functions in pair_amoeba.cpp
+
+  void allocate();
+  void print_settings(FILE *);
+  
+  void initialize_vdwl();
+  void allocate_vdwl();
+  void deallocate_vdwl();
+
+  void initialize_smallsize();
+  void allocate_smallsize();
+  void deallocate_smallsize();
+
+  void assign_groups();
+  void pbc_xred();
+  void precond_neigh();
+  void choose(int);
+  void mix();
+  void zero_energy_force_virial();
+  void grow_local();
+
+  // functions in amoeba_utils.cpp
+
+  void kmpole();
+
+  void chkpole(int);
+  void rotmat(int);
+  void rotsite(int);
+
+  void add_onefive_neighbors();
+  void find_hydrogen_neighbors();
+  void find_multipole_neighbors();
+
+  void torque2force(int, double *, double *, double *, double *, double **);
+
+  // functions in file_amoeba.cpp
+
+  void set_defaults();
+  void read_prmfile(char *);
+  void read_keyfile(char *);
+  
+  int read_section_name(FILE *fp, char *);
+  int read_section_line(FILE *fp, char *, int &, char *);
+  int tokenize(char *, char **&, char *&);
+  int count_words(const char *);
+
+  void initialize_type_class();
+  void allocate_type_class(int, int);
+  void deallocate_type_class();
+
+  void file_ffield(int, char **);
+  void file_literature(int, char **);
+  void file_atomtype(int, char **);
+  void file_vdwl(int, char **);
+  void file_vdwl_pair(int, char **);
+  void file_bstretch(int, char **);
+  void file_sbend(int, char **);
+  void file_abend(int, char **);
+  void file_pauli(int, char **);
+  void file_dispersion(int, char **);
+  void file_ub(int, char **);
+  void file_outplane(int, char **);
+  void file_torsion(int, char **);
+  void file_pitorsion(int, char **);
+  void file_multipole(int, char **);
+  void file_charge_penetration(int, char **);
+  void file_dippolar(int, char **);
+  void file_charge_transfer(int, char **);
+
+  // inline function for neighbor list unmasking
+  
+  inline int sbmask15(int j) const {
+    return j >> SBBITS15 & 7;
+  }
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/AMOEBA/pair_hippo.cpp b/src/AMOEBA/pair_hippo.cpp
new file mode 100644
index 0000000000..b5af47aaaf
--- /dev/null
+++ b/src/AMOEBA/pair_hippo.cpp
@@ -0,0 +1,24 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_hippo.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairHippo::PairHippo(LAMMPS *lmp) : PairAmoeba(lmp)
+{
+  amoeba = 0;
+  hippo = 1;
+}
diff --git a/src/AMOEBA/pair_hippo.h b/src/AMOEBA/pair_hippo.h
new file mode 100644
index 0000000000..da391576cb
--- /dev/null
+++ b/src/AMOEBA/pair_hippo.h
@@ -0,0 +1,39 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(hippo,PairHippo)
+
+#else
+
+#ifndef LMP_PAIR_HIPPO_H
+#define LMP_PAIR_HIPPO_H
+
+#include "pair_amoeba.h"
+
+namespace LAMMPS_NS {
+
+class PairHippo : public PairAmoeba {
+ public:
+  PairHippo(class LAMMPS *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

From 5bf13b2f3cc2c8e603f4ee20ae5cbb4c8cb4c1fb Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 25 Aug 2021 17:50:40 -0600
Subject: [PATCH 031/585] Declared victory on compute grid and grid/local

---
 src/ML-SNAP/compute_sna_grid_local.cpp | 11 +++++++----
 src/compute_grid.cpp                   |  6 +-----
 src/compute_grid_local.cpp             | 10 +++-------
 3 files changed, 11 insertions(+), 16 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 18d9f5496d..c1574bfa26 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -272,17 +272,20 @@ void ComputeSNAGridLocal::compute_local()
 	// linear contributions
 
 	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-	  gridlocal[size_local_cols_base+icoeff][iz][iy][ix] = snaptr->blist[icoeff];
-	
+	  gridlocal[size_local_cols_base+icoeff][iz][iy][ix] = 
+	    snaptr->blist[icoeff];
+
 	// quadratic contributions
 
 	if (quadraticflag) {
 	  int ncount = ncoeff;
 	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 	    double bveci = snaptr->blist[icoeff];
-	    gridlocal[size_local_cols_base+ncount++][iz][iy][ix] = 0.5*bveci*bveci;
+	    gridlocal[size_local_cols_base+ncount++][iz][iy][ix] = 
+	      0.5*bveci*bveci;
 	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-	      gridlocal[size_local_cols_base+ncount++][iz][iy][ix] = bveci*snaptr->blist[jcoeff];
+	      gridlocal[size_local_cols_base+ncount++][iz][iy][ix] = 
+		bveci*snaptr->blist[jcoeff];
 	  }
 	}
       }
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 0d880b94d5..7eee793023 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -207,11 +207,7 @@ void ComputeGrid::allocate()
   memory->destroy(local_flags);
   if (gridlocal_allocated) {
     gridlocal_allocated = 0;
-    // MEMORY LEAK!!
-    // can't seem to free this memory without seg-fault
-    // printf("Before allocate destroy4d, proc %d %p\n",comm->me,gridlocal);
-    // memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
-    // printf("After allocate destroy4d, proc %d %p\n",comm->me,gridlocal);
+    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
   }
 
   memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index 8c0f8ff066..dab9aa44d4 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -104,16 +104,12 @@ void ComputeGridLocal::allocate()
 
   if (gridlocal_allocated) {
     gridlocal_allocated = 0;
-    // MEMORY LEAK!!
-    // can't seem to free this memory without seg-fault
-    // printf("Before allocate destroy4d, proc %d %p\n",comm->me,gridlocal);
-    // memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
-    // printf("After allocate destroy4d, proc %d %p\n",comm->me,gridlocal);
+    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
   }
 
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
-    memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
+    memory->create4d_offset(gridlocal,size_local_cols,nzlo,nzhi,nylo,nyhi,
 			    nxlo,nxhi,"grid:gridlocal");
   }
 }
@@ -248,6 +244,6 @@ void ComputeGridLocal::copy_gridlocal_to_local_array()
 
 double ComputeGridLocal::memory_usage()
 {
-  int nbytes = size_array_cols*ngridlocal*sizeof(double); // gridlocal
+  int nbytes = size_local_cols*ngridlocal*sizeof(double); // gridlocal
   return nbytes;
 }

From 78f9c7b47818dcffc6c89ecdeb9e8d1cb8df85a0 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 25 Aug 2021 17:52:53 -0600
Subject: [PATCH 032/585] Declared victory on compute grid and grid/local

---
 examples/snap/in.grid.local | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/examples/snap/in.grid.local b/examples/snap/in.grid.local
index dc04fd5371..121f0ba981 100644
--- a/examples/snap/in.grid.local
+++ b/examples/snap/in.grid.local
@@ -71,3 +71,7 @@ dump mydump_bgridlocal all local 1000 dump_bgridlocal index c_mygridlocal[*]
 
 run 0
 
+run 0
+
+run 0
+

From ea3c89165a14565351d49b25fb14043b9f9a1649 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 26 Aug 2021 11:52:06 -0600
Subject: [PATCH 033/585] Resolved memory management issue exposed by RCB in
 in.grid.test

---
 examples/snap/in.grid.test | 105 +++++++++++++++++++++++++++++++++++++
 1 file changed, 105 insertions(+)
 create mode 100644 examples/snap/in.grid.test

diff --git a/examples/snap/in.grid.test b/examples/snap/in.grid.test
new file mode 100644
index 0000000000..c684200d44
--- /dev/null
+++ b/examples/snap/in.grid.test
@@ -0,0 +1,105 @@
+# Demonstrate bispectrum computes
+
+# CORRECTNESS: thermo output for c_mygrid[*][1] and c_mygrid[*][8] should
+# match the values in dump_b: 108.173 3.21778 0.712238 7.06634 1.04273 
+  
+# Initialize simulation
+
+variable nsteps index 0
+variable nrep index 3
+variable a index 3.316
+variable ngrid index 2
+
+units		metal
+
+atom_modify map yes
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice		custom $a &
+		a1 1 0 0 &
+		a2 0 1 0  &
+		a3 0 0 1 &
+		basis 0 0 0 &
+		basis 0.5 0.5 0.5 &
+#		origin 0.25 0.25 0.25
+#		origin 0.25e-3 0.25e-3 0.25e-3
+
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	1 box
+create_atoms	1 box
+
+mass 1 180.88
+
+write_dump all custom test.dump id type x y z
+
+# choose potential
+
+include Ta06A.snap
+
+# define grid compute and atom compute
+
+group 		snapgroup type 1
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quad equal 0
+variable 	switch equal 1
+
+compute b all sna/atom &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+
+compute mygrid all sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+
+compute mygridlocal all sna/grid/local grid ${ngrid} ${ngrid} ${ngrid} &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+
+# define output
+
+# mygrid is ngrid by (3+nbis) = 8x8
+thermo_style	custom step temp ke pe vol &
+	c_mygrid[1][1] c_mygrid[2][1] c_mygrid[3][1] c_mygrid[4][1] c_mygrid[5][1] c_mygrid[6][1] c_mygrid[7][1] c_mygrid[8][1] &
+	c_mygrid[1][2] c_mygrid[2][2] c_mygrid[3][2] c_mygrid[4][2] c_mygrid[5][2] c_mygrid[6][2] c_mygrid[7][2] c_mygrid[8][2] &
+	c_mygrid[1][3] c_mygrid[2][3] c_mygrid[3][3] c_mygrid[4][3] c_mygrid[5][3] c_mygrid[6][3] c_mygrid[7][3] c_mygrid[8][3] &
+	c_mygrid[1][4] c_mygrid[2][4] c_mygrid[3][4] c_mygrid[4][4] c_mygrid[5][4] c_mygrid[6][4] c_mygrid[7][4] c_mygrid[8][4] &
+	c_mygrid[1][5] c_mygrid[2][5] c_mygrid[3][5] c_mygrid[4][5] c_mygrid[5][5] c_mygrid[6][5] c_mygrid[7][5] c_mygrid[8][5] &
+	c_mygrid[1][6] c_mygrid[2][6] c_mygrid[3][6] c_mygrid[4][6] c_mygrid[5][6] c_mygrid[6][6] c_mygrid[7][6] c_mygrid[8][6] &
+	c_mygrid[1][7] c_mygrid[2][7] c_mygrid[3][7] c_mygrid[4][7] c_mygrid[5][7] c_mygrid[6][7] c_mygrid[7][7] c_mygrid[8][7] &
+	c_mygrid[1][8] c_mygrid[2][8] c_mygrid[3][8] c_mygrid[4][8] c_mygrid[5][8] c_mygrid[6][8] c_mygrid[7][8] c_mygrid[8][8]
+thermo_modify norm yes
+
+#dump mydump_b all custom 1 dump_b id c_b[*]
+dump mydump_bgridlocal all local 1 dump_bgridlocal index c_mygridlocal[*]
+
+# run
+
+run 1
+
+# rcb 
+
+comm_style	tiled
+balance 0.99 rcb
+run 1
+
+# rcb again
+
+balance 0.99 rcb
+run 1
+

From db58cec057e7b790bd706ad63c28c3ff79473d7f Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 26 Aug 2021 11:52:46 -0600
Subject: [PATCH 034/585] Resolved memory management issue exposed by RCB in
 in.grid.test

---
 src/compute_grid.cpp       | 36 +++++++++++++++++---------------
 src/compute_grid.h         |  3 ++-
 src/compute_grid_local.cpp | 42 +++++++++++++++++++++++---------------
 src/compute_grid_local.h   |  4 +++-
 4 files changed, 51 insertions(+), 34 deletions(-)

diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 7eee793023..52bd7d6307 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -60,13 +60,7 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeGrid::~ComputeGrid()
 {
-  memory->destroy(grid);
-  memory->destroy(gridall);
-  memory->destroy(local_flags);
-  if (gridlocal_allocated) {
-    gridlocal_allocated = 0;
-    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
-  }
+  deallocate();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -79,6 +73,7 @@ void ComputeGrid::init()
 
 void ComputeGrid::setup()
 {
+  deallocate();
   set_grid_global();
   set_grid_local();
   allocate();
@@ -195,21 +190,13 @@ void ComputeGrid::assign_local_flags()
 }
 
 /* ----------------------------------------------------------------------
-   free and reallocate arrays
+   create arrays
 ------------------------------------------------------------------------- */
 
 void ComputeGrid::allocate()
 {
   // allocate arrays
 
-  memory->destroy(grid);
-  memory->destroy(gridall);
-  memory->destroy(local_flags);
-  if (gridlocal_allocated) {
-    gridlocal_allocated = 0;
-    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
-  }
-
   memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
   memory->create(gridall,size_array_rows,size_array_cols,"grid:gridall");
   memory->create(local_flags,size_array_rows,"grid:local_flags");
@@ -222,6 +209,23 @@ void ComputeGrid::allocate()
 }
 
 
+/* ----------------------------------------------------------------------
+   free arrays
+------------------------------------------------------------------------- */
+
+void ComputeGrid::deallocate()
+{
+  memory->destroy(grid);
+  memory->destroy(gridall);
+  memory->destroy(local_flags);
+  if (gridlocal_allocated) {
+    gridlocal_allocated = 0;
+    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+  }
+  array = nullptr;
+}
+
+
 /* ----------------------------------------------------------------------
    set global grid
 ------------------------------------------------------------------------- */
diff --git a/src/compute_grid.h b/src/compute_grid.h
index 1b2797732d..421656febf 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -49,7 +49,8 @@ class ComputeGrid : public Compute {
   int *local_flags;                    // local flag for each grid point
   int gridlocal_allocated;             // shows if gridlocal allocated
 
-  void allocate();
+  void allocate();                     // create arrays
+  void deallocate();                   // free arrays
   void grid2x(int, double*);           // convert grid point to coord
   void grid2ix(int, int&, int&, int&); // convert grid point to ix, iy, iz
   void assign_coords();                // assign coords for grid
diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index dab9aa44d4..1b8de3c48a 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -59,11 +59,7 @@ ComputeGridLocal::ComputeGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeGridLocal::~ComputeGridLocal()
 {
-  if (gridlocal_allocated) {
-    gridlocal_allocated = 0;
-    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
-  }
-  memory->destroy(alocal);
+  deallocate();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -76,9 +72,11 @@ void ComputeGridLocal::init()
 
 void ComputeGridLocal::setup()
 {
+  deallocate();
   set_grid_global();
   set_grid_local();
   allocate();
+  assign_coords();
 }
 
 /* ----------------------------------------------------------------------
@@ -95,25 +93,34 @@ void ComputeGridLocal::grid2x(int ix, int iy, int iz, double *x)
 }
 
 /* ----------------------------------------------------------------------
-   free and reallocate arrays
+   create arrays
 ------------------------------------------------------------------------- */
 
 void ComputeGridLocal::allocate()
 {
-  // allocate local array
-
-  if (gridlocal_allocated) {
-    gridlocal_allocated = 0;
-    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
-  }
-
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
     memory->create4d_offset(gridlocal,size_local_cols,nzlo,nzhi,nylo,nyhi,
 			    nxlo,nxhi,"grid:gridlocal");
+    memory->create(alocal, size_local_rows, size_local_cols, "compute/grid/local:alocal");
+    array_local = alocal;
   }
 }
 
+/* ----------------------------------------------------------------------
+   free arrays
+------------------------------------------------------------------------- */
+
+void ComputeGridLocal::deallocate()
+{
+  if (gridlocal_allocated) {
+    gridlocal_allocated = 0;
+    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+    memory->destroy(alocal);
+  }
+  array_local = nullptr;
+}
+
 /* ----------------------------------------------------------------------
    set global grid
 ------------------------------------------------------------------------- */
@@ -201,11 +208,14 @@ void ComputeGridLocal::set_grid_local()
 
   ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
   size_local_rows = ngridlocal;
+}
 
-  memory->destroy(alocal);
-  memory->create(alocal, size_local_rows, size_local_cols, "compute/grid/local:alocal");
-  array_local = alocal;
+/* ----------------------------------------------------------------------
+   copy coords to local array
+------------------------------------------------------------------------- */
 
+void ComputeGridLocal::assign_coords()
+{
   int igrid = 0;
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
diff --git a/src/compute_grid_local.h b/src/compute_grid_local.h
index b6cd882b2e..6189e5b27d 100644
--- a/src/compute_grid_local.h
+++ b/src/compute_grid_local.h
@@ -46,10 +46,12 @@ class ComputeGridLocal : public Compute {
   int size_local_cols_base;            // number of columns used for coords, etc.
   int gridlocal_allocated;             // shows if gridlocal allocated
 
-  void allocate();
+  void allocate();                     // create arrays
+  void deallocate();                   // free arrays
   void grid2x(int, int, int, double*); // convert global indices to coordinates
   void set_grid_global();              // set global grid
   void set_grid_local();               // set bounds for local grid
+  void assign_coords();                // assign coords for grid
   void copy_gridlocal_to_local_array();// copy 4d gridlocal array to 2d local array
  private:
 };

From 0a4e85a1f35c029b920246980ad0d1cfa4c42988 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 26 Aug 2021 11:58:39 -0600
Subject: [PATCH 035/585] Added README.grid

---
 examples/snap/README.grid | 9 +++++++++
 1 file changed, 9 insertions(+)
 create mode 100644 examples/snap/README.grid

diff --git a/examples/snap/README.grid b/examples/snap/README.grid
new file mode 100644
index 0000000000..9033c9d445
--- /dev/null
+++ b/examples/snap/README.grid
@@ -0,0 +1,9 @@
+This branch contains the following examples:
+
+in.grid        # simple example of grid
+in.grid.local  # simple example of grid/local
+in.grid.python # used by grid.py
+in.grid.test   # stress test of grid and grid/local
+in.grid.tri    #  grid with triclinic cell
+
+grid.py # access data from Python library interface

From 9f460712268a65141ab5da0f29e06a0aef7a7819 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 26 Aug 2021 15:09:27 -0600
Subject: [PATCH 036/585] fix example problems

---
 examples/amoeba/data.water_box.amoeba         | 1980 +++++++++++++++++
 examples/amoeba/data.water_box.hippo          | 1980 +++++++++++++++++
 examples/amoeba/data.water_dimer.amoeba       |   18 +-
 examples/amoeba/data.water_dimer.hippo        |   18 +-
 examples/amoeba/data.water_hexamer.amoeba     |   42 +-
 examples/amoeba/data.water_hexamer.hippo      |   42 +-
 examples/amoeba/in.ubiquitin                  |   11 +-
 .../{in.water_box => in.water_box.amoeba}     |   15 +-
 examples/amoeba/in.water_box.hippo            |   45 +
 .../{in.water_dimer => in.water_dimer.amoeba} |   15 +-
 examples/amoeba/in.water_dimer.hippo          |   45 +
 ....water_hexamer => in.water_hexamer.amoeba} |   15 +-
 examples/amoeba/in.water_hexamer.hippo        |   45 +
 src/fix_property_atom.cpp                     |    2 +-
 14 files changed, 4196 insertions(+), 77 deletions(-)
 create mode 100644 examples/amoeba/data.water_box.amoeba
 create mode 100644 examples/amoeba/data.water_box.hippo
 rename examples/amoeba/{in.water_box => in.water_box.amoeba} (68%)
 create mode 100644 examples/amoeba/in.water_box.hippo
 rename examples/amoeba/{in.water_dimer => in.water_dimer.amoeba} (68%)
 create mode 100644 examples/amoeba/in.water_dimer.hippo
 rename examples/amoeba/{in.water_hexamer => in.water_hexamer.amoeba} (69%)
 create mode 100644 examples/amoeba/in.water_hexamer.hippo

diff --git a/examples/amoeba/data.water_box.amoeba b/examples/amoeba/data.water_box.amoeba
new file mode 100644
index 0000000000..6f513c0234
--- /dev/null
+++ b/examples/amoeba/data.water_box.amoeba
@@ -0,0 +1,1980 @@
+LAMMPS data file created from Tinker watersmall.xyz and amoeba.prm files
+
+648 atoms
+432 bonds
+216 angles
+2 atom types
+1 bond types
+1 angle types
+-9.869157 9.999917 xlo xhi
+-10.006163 10.191392 ylo yhi
+-9.986525 10.056536 zlo zhi
+
+Masses
+
+1 15.995
+2 1.008
+
+Atoms
+
+1 1 1 0 8.679662 7.087692 -0.696862
+2 1 2 0 7.809455 6.755792 -0.382259
+3 1 2 0 8.722232 6.814243 -1.617561
+4 2 1 0 -0.117313 8.244447 6.837616
+5 2 2 0 0.216892 7.895445 6.050027
+6 2 2 0 0.444268 7.826013 7.530196
+7 3 1 0 8.379057 -0.092611 6.814631
+8 3 2 0 9.340423 0.098069 6.734062
+9 3 2 0 7.939619 0.573676 6.269838
+10 4 1 0 6.589952 1.844323 -6.923167
+11 4 2 0 5.885429 2.402305 -6.717934
+12 4 2 0 6.181533 1.062747 -7.273678
+13 5 1 0 7.146600 5.753582 2.331517
+14 5 2 0 6.368123 6.126035 2.862678
+15 5 2 0 7.025018 6.294645 1.518196
+16 6 1 0 -2.426581 -8.504195 -2.504834
+17 6 2 0 -1.692063 -8.368252 -3.058292
+18 6 2 0 -2.793207 -7.602469 -2.403097
+19 7 1 0 -8.038375 -3.605589 2.303691
+20 7 2 0 -8.113753 -4.248127 3.018494
+21 7 2 0 -7.619392 -2.863004 2.709622
+22 8 1 0 -1.480631 8.244085 -8.272215
+23 8 2 0 -2.090204 8.687978 -7.676996
+24 8 2 0 -0.700878 8.823325 -8.322213
+25 9 1 0 -3.741962 -2.777830 -2.326319
+26 9 2 0 -4.620456 -2.444778 -2.390519
+27 9 2 0 -3.728921 -3.160952 -1.433101
+28 10 1 0 -6.467812 -5.265942 0.408263
+29 10 2 0 -6.585076 -4.796537 -0.413008
+30 10 2 0 -7.021252 -4.752640 1.007958
+31 11 1 0 9.273577 5.342431 4.055460
+32 11 2 0 8.645939 5.466500 4.837640
+33 11 2 0 8.741774 5.686149 3.302820
+34 12 1 0 1.830160 4.276731 -6.993499
+35 12 2 0 1.703275 5.223773 -6.703852
+36 12 2 0 2.408113 3.853447 -6.383339
+37 13 1 0 1.964382 6.832988 8.373101
+38 13 2 0 2.496135 7.215781 9.056298
+39 13 2 0 1.811283 5.905846 8.573539
+40 14 1 0 5.405568 4.388994 7.932737
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diff --git a/examples/amoeba/data.water_box.hippo b/examples/amoeba/data.water_box.hippo
new file mode 100644
index 0000000000..61b0dcbede
--- /dev/null
+++ b/examples/amoeba/data.water_box.hippo
@@ -0,0 +1,1980 @@
+LAMMPS data file created from Tinker watersmall.xyz and hippo.prm files
+
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+-9.869157 9.999917 xlo xhi
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+131 1 392 391 393
+132 1 395 394 396
+133 1 398 397 399
+134 1 401 400 402
+135 1 404 403 405
+136 1 407 406 408
+137 1 410 409 411
+138 1 413 412 414
+139 1 416 415 417
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+173 1 518 517 519
+174 1 521 520 522
+175 1 524 523 525
+176 1 527 526 528
+177 1 530 529 531
+178 1 533 532 534
+179 1 536 535 537
+180 1 539 538 540
+181 1 542 541 543
+182 1 545 544 546
+183 1 548 547 549
+184 1 551 550 552
+185 1 554 553 555
+186 1 557 556 558
+187 1 560 559 561
+188 1 563 562 564
+189 1 566 565 567
+190 1 569 568 570
+191 1 572 571 573
+192 1 575 574 576
+193 1 578 577 579
+194 1 581 580 582
+195 1 584 583 585
+196 1 587 586 588
+197 1 590 589 591
+198 1 593 592 594
+199 1 596 595 597
+200 1 599 598 600
+201 1 602 601 603
+202 1 605 604 606
+203 1 608 607 609
+204 1 611 610 612
+205 1 614 613 615
+206 1 617 616 618
+207 1 620 619 621
+208 1 623 622 624
+209 1 626 625 627
+210 1 629 628 630
+211 1 632 631 633
+212 1 635 634 636
+213 1 638 637 639
+214 1 641 640 642
+215 1 644 643 645
+216 1 647 646 648
+
+Bond Coeffs
+
+1 0.9572 556.85 -1419.9675 2112.20165625
+
+Angle Coeffs
+
+1 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+Tinker Types
+
+1 1
+2 2
+3 2
+4 1
+5 2
+6 2
+7 1
+8 2
+9 2
+10 1
+11 2
+12 2
+13 1
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diff --git a/examples/amoeba/data.water_dimer.amoeba b/examples/amoeba/data.water_dimer.amoeba
index 591d081268..50b2b7dde7 100644
--- a/examples/amoeba/data.water_dimer.amoeba
+++ b/examples/amoeba/data.water_dimer.amoeba
@@ -1,4 +1,4 @@
-LAMMPS data file created from Tinker water_dimer.xyz and water03.prm files
+LAMMPS data file created from Tinker ../TINKER_TESTS/water_dimer/water_dimer.xyz and ../TINKER_TESTS/water_dimer/amoeba.prm files
 
 6 atoms
 4 bonds
@@ -38,17 +38,17 @@ Angles
 
 Bond Coeffs
 
-1 556.85 0.9572
+1 0.9572 556.85 -1419.9675 2112.20165625
 
 Angle Coeffs
 
-1 48.70 108.50
+1 0 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
 
 Tinker Types
 
-1 1 1
-2 2 1
-3 2 1
-4 1 2
-5 2 2
-6 2 2
+1 1
+2 2
+3 2
+4 1
+5 2
+6 2
diff --git a/examples/amoeba/data.water_dimer.hippo b/examples/amoeba/data.water_dimer.hippo
index 875c90bc55..40709ab1be 100644
--- a/examples/amoeba/data.water_dimer.hippo
+++ b/examples/amoeba/data.water_dimer.hippo
@@ -1,4 +1,4 @@
-LAMMPS data file created from Tinker water_dimer.xyz and water19.prm files
+LAMMPS data file created from Tinker water_dimer.xyz and hippo.prm files
 
 6 atoms
 4 bonds
@@ -38,17 +38,17 @@ Angles
 
 Bond Coeffs
 
-1 556.85 0.9572
+1 0.9572 556.85 -1419.9675 2112.20165625
 
 Angle Coeffs
 
-1 48.70 107.70
+1 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
 
 Tinker Types
 
-1 1 1
-2 2 1
-3 2 1
-4 1 2
-5 2 2
-6 2 2
+1 1
+2 2
+3 2
+4 1
+5 2
+6 2
diff --git a/examples/amoeba/data.water_hexamer.amoeba b/examples/amoeba/data.water_hexamer.amoeba
index c20f81e3ed..ed76cc5186 100644
--- a/examples/amoeba/data.water_hexamer.amoeba
+++ b/examples/amoeba/data.water_hexamer.amoeba
@@ -1,4 +1,4 @@
-LAMMPS data file created from Tinker water_hexamer.xyz and water03.prm files
+LAMMPS data file created from Tinker water_hexamer.xyz and amoeba.prm files
 
 18 atoms
 12 bonds
@@ -62,29 +62,29 @@ Angles
 
 Bond Coeffs
 
-1 556.85 0.9572
+1 0.9572 556.85 -1419.9675 2112.20165625
 
 Angle Coeffs
 
-1 48.70 108.50
+1 0 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
 
 Tinker Types
 
-1 1 1
-2 2 1
-3 2 1
-4 1 2
-5 2 2
-6 2 2
-7 1 3
-8 2 3
-9 2 3
-10 1 4
-11 2 4
-12 2 4
-13 1 5
-14 2 5
-15 2 5
-16 1 6
-17 2 6
-18 2 6
+1 1
+2 2
+3 2
+4 1
+5 2
+6 2
+7 1
+8 2
+9 2
+10 1
+11 2
+12 2
+13 1
+14 2
+15 2
+16 1
+17 2
+18 2
diff --git a/examples/amoeba/data.water_hexamer.hippo b/examples/amoeba/data.water_hexamer.hippo
index d83df2122a..69afeefed5 100644
--- a/examples/amoeba/data.water_hexamer.hippo
+++ b/examples/amoeba/data.water_hexamer.hippo
@@ -1,4 +1,4 @@
-LAMMPS data file created from Tinker water_hexamer.xyz and water19.prm files
+LAMMPS data file created from Tinker water_hexamer.xyz and hippo.prm files
 
 18 atoms
 12 bonds
@@ -62,29 +62,29 @@ Angles
 
 Bond Coeffs
 
-1 556.85 0.9572
+1 0.9572 556.85 -1419.9675 2112.20165625
 
 Angle Coeffs
 
-1 48.70 107.70
+1 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
 
 Tinker Types
 
-1 1 1
-2 2 1
-3 2 1
-4 1 2
-5 2 2
-6 2 2
-7 1 3
-8 2 3
-9 2 3
-10 1 4
-11 2 4
-12 2 4
-13 1 5
-14 2 5
-15 2 5
-16 1 6
-17 2 6
-18 2 6
+1 1
+2 2
+3 2
+4 1
+5 2
+6 2
+7 1
+8 2
+9 2
+10 1
+11 2
+12 2
+13 1
+14 2
+15 2
+16 1
+17 2
+18 2
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index e6f9893e41..60c1b79054 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -30,6 +30,15 @@ compute virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# 0-step run
+# DEBUG: setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+# zero step run
 
 run             0
diff --git a/examples/amoeba/in.water_box b/examples/amoeba/in.water_box.amoeba
similarity index 68%
rename from examples/amoeba/in.water_box
rename to examples/amoeba/in.water_box.amoeba
index d4dd40edcd..63ada708f7 100644
--- a/examples/amoeba/in.water_box
+++ b/examples/amoeba/in.water_box.amoeba
@@ -18,16 +18,12 @@ fix             extra2 all property/atom i_polaxe
 # read data file
 
 read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
-#read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
 
 # force field
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 
-#pair_style      hippo
-#pair_coeff      * * hippo_water.prm hippo_water.key
-
 # thermo output
 
 compute         virial all pressure NULL virial
@@ -35,6 +31,15 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# 0-step run
+# DEBUG: setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+# zero step run
 
 run             0
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
new file mode 100644
index 0000000000..6547a135b6
--- /dev/null
+++ b/examples/amoeba/in.water_box.hippo
@@ -0,0 +1,45 @@
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+# DEBUG: setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+# zero step run
+
+run             0
diff --git a/examples/amoeba/in.water_dimer b/examples/amoeba/in.water_dimer.amoeba
similarity index 68%
rename from examples/amoeba/in.water_dimer
rename to examples/amoeba/in.water_dimer.amoeba
index 4a8d07743f..af22009269 100644
--- a/examples/amoeba/in.water_dimer
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -18,16 +18,12 @@ fix             extra2 all property/atom i_polaxe
 # read data file
 
 read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
-#read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
 
 # force field
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 
-#pair_style      hippo
-#pair_coeff      * * hippo_water.prm hippo_water.key
-
 # thermo output
 
 compute         virial all pressure NULL virial
@@ -35,6 +31,15 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# 0-step run
+# DEBUG: setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+# zero step run
 
 run             0
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
new file mode 100644
index 0000000000..b19cbc0f26
--- /dev/null
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -0,0 +1,45 @@
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+# DEBUG: setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+# zero step run
+
+run             0
diff --git a/examples/amoeba/in.water_hexamer b/examples/amoeba/in.water_hexamer.amoeba
similarity index 69%
rename from examples/amoeba/in.water_hexamer
rename to examples/amoeba/in.water_hexamer.amoeba
index 59c8d4ce12..cafab56053 100644
--- a/examples/amoeba/in.water_hexamer
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -18,16 +18,12 @@ fix             extra2 all property/atom i_polaxe
 # read data file
 
 read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
-#read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
 
 # force field
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 
-#pair_style      hippo
-#pair_coeff      * * hippo_water.prm hippo_water.key
-
 # thermo output
 
 compute         virial all pressure NULL virial
@@ -35,6 +31,15 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# 0-step run
+# DEBUG: setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+# zero step run
 
 run             0
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
new file mode 100644
index 0000000000..27cdb6e634
--- /dev/null
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -0,0 +1,45 @@
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+# DEBUG: setup force components this way so can dump them
+
+fix             fhal all store/state 0 fx fy fz
+fix             frepulse all store/state 0 fx fy fz
+fix             fdisp all store/state 0 fx fy fz
+fix             fpolar all store/state 0 fx fy fz
+fix             fmpole all store/state 0 fx fy fz
+fix             fqxfer all store/state 0 fx fy fz
+
+# zero step run
+
+run             0
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index e57046f638..6aa8f1f0de 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -223,7 +223,7 @@ FixPropertyAtom::~FixPropertyAtom()
     }
   }
 
-  delete [] style;
+  delete [] styles;
   delete [] cols;
   delete [] index;
   delete [] astyle;

From c0b31c4384ed9747e65bd7ace5aeca767df5d71d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 26 Aug 2021 15:10:10 -0600
Subject: [PATCH 037/585] remove unneeded file

---
 examples/amoeba/data.water_box | 1980 --------------------------------
 1 file changed, 1980 deletions(-)
 delete mode 100644 examples/amoeba/data.water_box

diff --git a/examples/amoeba/data.water_box b/examples/amoeba/data.water_box
deleted file mode 100644
index 9881b4bce2..0000000000
--- a/examples/amoeba/data.water_box
+++ /dev/null
@@ -1,1980 +0,0 @@
-LAMMPS data file created from Tinker watersmall.xyz and amoeba_watersmall.prm files
-
-648 atoms
-432 bonds
-216 angles
-2 atom types
-1 bond types
-1 angle types
-0 18.643 xlo xhi
-0 18.643 ylo yhi
-0 18.643 zlo zhi
-
-Masses
-
-1 15.995
-2 1.008
-
-Atoms
-
-1 1 1 0 8.679662 7.087692 -0.696862
-2 1 2 0 7.809455 6.755792 -0.382259
-3 1 2 0 8.722232 6.814243 -1.617561
-4 2 1 0 -0.117313 8.244447 6.837616
-5 2 2 0 0.216892 7.895445 6.050027
-6 2 2 0 0.444268 7.826013 7.530196
-7 3 1 0 8.379057 -0.092611 6.814631
-8 3 2 0 9.340423 0.098069 6.734062
-9 3 2 0 7.939619 0.573676 6.269838
-10 4 1 0 6.589952 1.844323 -6.923167
-11 4 2 0 5.885429 2.402305 -6.717934
-12 4 2 0 6.181533 1.062747 -7.273678
-13 5 1 0 7.146600 5.753582 2.331517
-14 5 2 0 6.368123 6.126035 2.862678
-15 5 2 0 7.025018 6.294645 1.518196
-16 6 1 0 -2.426581 -8.504195 -2.504834
-17 6 2 0 -1.692063 -8.368252 -3.058292
-18 6 2 0 -2.793207 -7.602469 -2.403097
-19 7 1 0 -8.038375 -3.605589 2.303691
-20 7 2 0 -8.113753 -4.248127 3.018494
-21 7 2 0 -7.619392 -2.863004 2.709622
-22 8 1 0 -1.480631 8.244085 -8.272215
-23 8 2 0 -2.090204 8.687978 -7.676996
-24 8 2 0 -0.700878 8.823325 -8.322213
-25 9 1 0 -3.741962 -2.777830 -2.326319
-26 9 2 0 -4.620456 -2.444778 -2.390519
-27 9 2 0 -3.728921 -3.160952 -1.433101
-28 10 1 0 -6.467812 -5.265942 0.408263
-29 10 2 0 -6.585076 -4.796537 -0.413008
-30 10 2 0 -7.021252 -4.752640 1.007958
-31 11 1 0 9.273577 5.342431 4.055460
-32 11 2 0 8.645939 5.466500 4.837640
-33 11 2 0 8.741774 5.686149 3.302820
-34 12 1 0 1.830160 4.276731 -6.993499
-35 12 2 0 1.703275 5.223773 -6.703852
-36 12 2 0 2.408113 3.853447 -6.383339
-37 13 1 0 1.964382 6.832988 8.373101
-38 13 2 0 2.496135 7.215781 9.056298
-39 13 2 0 1.811283 5.905846 8.573539
-40 14 1 0 5.405568 4.388994 7.932737
-41 14 2 0 5.537380 3.438955 7.781311
-42 14 2 0 4.755156 4.734908 7.290617
-43 15 1 0 3.229998 2.928417 -1.090650
-44 15 2 0 3.931090 3.198265 -1.702769
-45 15 2 0 3.004438 3.708969 -0.493266
-46 16 1 0 7.462400 5.262829 6.131170
-47 16 2 0 8.025650 5.588493 6.881770
-48 16 2 0 6.935076 4.455766 6.325405
-49 17 1 0 -8.864042 7.023845 -6.659632
-50 17 2 0 -8.370939 6.372557 -7.141895
-51 17 2 0 -9.489800 7.315873 -7.293125
-52 18 1 0 -4.526299 3.549989 8.030031
-53 18 2 0 -5.169770 4.224127 7.731323
-54 18 2 0 -4.262096 3.801892 8.884875
-55 19 1 0 4.823286 -1.386218 4.038464
-56 19 2 0 5.493155 -0.669965 4.013081
-57 19 2 0 4.187463 -1.101832 3.338433
-58 20 1 0 -2.151150 -2.017060 -8.593685
-59 20 2 0 -2.475709 -2.320356 -7.783564
-60 20 2 0 -2.650484 -2.434614 -9.307384
-61 21 1 0 1.944893 4.933226 0.497910
-62 21 2 0 2.553221 5.263352 1.205303
-63 21 2 0 2.082534 5.590999 -0.202171
-64 22 1 0 -6.827006 -5.285917 -2.371899
-65 22 2 0 -7.405873 -6.022738 -2.075913
-66 22 2 0 -6.398443 -5.453726 -3.235054
-67 23 1 0 -8.538047 -7.577917 -1.688532
-68 23 2 0 -8.075591 -8.448260 -1.513455
-69 23 2 0 -9.389507 -7.836271 -2.051835
-70 24 1 0 -6.916556 -1.100882 -5.168782
-71 24 2 0 -6.365888 -1.659366 -5.746210
-72 24 2 0 -6.538885 -0.249374 -5.325993
-73 25 1 0 6.330290 -9.323893 -6.416630
-74 25 2 0 7.026026 -9.680578 -7.007727
-75 25 2 0 6.812488 -8.683594 -5.925799
-76 26 1 0 -2.424345 -5.918126 2.701855
-77 26 2 0 -1.613829 -5.486394 2.503024
-78 26 2 0 -3.144797 -5.307275 2.618121
-79 27 1 0 0.637202 -6.080457 5.849135
-80 27 2 0 0.892312 -6.092342 4.907709
-81 27 2 0 -0.339074 -5.838972 5.853292
-82 28 1 0 5.199216 -2.264918 -0.138343
-83 28 2 0 5.802838 -2.788698 -0.697536
-84 28 2 0 5.670340 -1.679393 0.462296
-85 29 1 0 0.510145 7.629450 4.054500
-86 29 2 0 -0.071135 8.146563 3.452959
-87 29 2 0 1.464962 7.740819 3.669172
-88 30 1 0 3.146724 8.895843 6.526257
-89 30 2 0 3.506091 8.599906 7.352942
-90 30 2 0 2.145729 8.929622 6.682029
-91 31 1 0 7.308541 -8.339335 -2.471342
-92 31 2 0 6.562127 -8.180601 -3.062803
-93 31 2 0 6.993025 -8.364954 -1.531235
-94 32 1 0 -7.530792 1.069683 4.989387
-95 32 2 0 -7.565406 1.971422 4.648636
-96 32 2 0 -7.938250 0.433547 4.370266
-97 33 1 0 4.452035 2.700609 -5.437815
-98 33 2 0 4.603326 3.058652 -4.551590
-99 33 2 0 4.386453 1.737004 -5.180419
-100 34 1 0 8.427922 -8.619286 1.784691
-101 34 2 0 8.340498 -8.005342 2.536225
-102 34 2 0 8.496720 -9.530562 2.174667
-103 35 1 0 -8.109456 1.753830 -3.096997
-104 35 2 0 -7.245287 1.827177 -2.721417
-105 35 2 0 -8.082178 1.783171 -4.059329
-106 36 1 0 2.776933 -5.701955 7.748213
-107 36 2 0 3.287974 -5.069688 7.233816
-108 36 2 0 1.987041 -5.817355 7.200131
-109 37 1 0 3.635171 -6.953519 5.339628
-110 37 2 0 3.353851 -7.592789 6.031367
-111 37 2 0 2.875801 -6.787975 4.740576
-112 38 1 0 6.888027 -4.169023 -1.800190
-113 38 2 0 7.559735 -4.813701 -2.004669
-114 38 2 0 6.603805 -3.759237 -2.626496
-115 39 1 0 -4.470837 -4.105640 3.415362
-116 39 2 0 -4.991607 -3.358538 3.140956
-117 39 2 0 -4.791764 -4.392214 4.254387
-118 40 1 0 8.282263 -0.462068 -2.560579
-119 40 2 0 8.776769 -1.293641 -2.335945
-120 40 2 0 8.760297 0.384816 -2.651128
-121 41 1 0 4.737236 1.616430 4.901115
-122 41 2 0 3.969692 2.168368 5.152631
-123 41 2 0 5.184651 2.148403 4.154746
-124 42 1 0 -3.497332 -5.781436 -2.202713
-125 42 2 0 -4.038857 -5.773824 -1.381680
-126 42 2 0 -4.152970 -6.012265 -2.829379
-127 43 1 0 -2.863989 -0.259334 -1.857006
-128 43 2 0 -2.132201 -0.027953 -1.174211
-129 43 2 0 -2.873625 -1.224425 -1.874253
-130 44 1 0 1.138300 1.133100 -2.085899
-131 44 2 0 1.965506 1.503520 -1.725316
-132 44 2 0 0.420521 1.534440 -1.551356
-133 45 1 0 -0.561328 4.590705 -2.780017
-134 45 2 0 -0.061173 3.919356 -3.294128
-135 45 2 0 -0.082763 4.733898 -1.955602
-136 46 1 0 -6.423002 -1.705204 -2.528225
-137 46 2 0 -7.233989 -1.949552 -1.975418
-138 46 2 0 -6.678416 -1.321413 -3.351278
-139 47 1 0 -2.772100 2.552210 -0.672282
-140 47 2 0 -2.907489 3.483552 -0.385605
-141 47 2 0 -2.977127 2.592348 -1.635820
-142 48 1 0 6.708678 -4.852016 -8.379280
-143 48 2 0 6.593474 -5.094964 -7.447187
-144 48 2 0 6.582524 -5.591596 -8.966502
-145 49 1 0 -8.497001 -0.440284 2.803721
-146 49 2 0 -8.422350 0.331961 2.183451
-147 49 2 0 -9.377295 -0.756160 2.677026
-148 50 1 0 2.975383 -0.894970 6.060783
-149 50 2 0 2.093991 -0.995700 5.670129
-150 50 2 0 3.458832 -0.759248 5.263958
-151 51 1 0 -6.085023 -1.629620 7.970284
-152 51 2 0 -6.685848 -2.391830 7.820849
-153 51 2 0 -6.177296 -1.190584 8.835912
-154 52 1 0 -3.763523 -3.356777 8.285436
-155 52 2 0 -4.660650 -3.029414 8.406662
-156 52 2 0 -3.411834 -3.178947 7.431180
-157 53 1 0 -1.100120 -0.320162 0.375372
-158 53 2 0 -0.527013 -1.012183 0.128652
-159 53 2 0 -0.673226 0.288559 0.934677
-160 54 1 0 0.910209 -8.271802 1.411429
-161 54 2 0 0.158544 -8.759532 1.870895
-162 54 2 0 0.565924 -7.546113 0.944383
-163 55 1 0 1.554065 -6.468033 3.310872
-164 55 2 0 1.362455 -7.162802 2.722340
-165 55 2 0 1.616233 -5.622409 2.872854
-166 56 1 0 0.543127 -1.388652 4.886094
-167 56 2 0 0.110320 -0.665826 5.311239
-168 56 2 0 0.420366 -2.216367 5.267301
-169 57 1 0 1.100526 1.019490 -9.255318
-170 57 2 0 1.460815 0.575286 -8.484128
-171 57 2 0 0.265613 0.594128 -9.297750
-172 58 1 0 -1.842348 2.327827 -5.355326
-173 58 2 0 -1.572941 2.573139 -6.288125
-174 58 2 0 -2.216679 1.439934 -5.361006
-175 59 1 0 2.452307 -2.814686 -6.448759
-176 59 2 0 2.862295 -3.091668 -5.589336
-177 59 2 0 2.913920 -3.262923 -7.181510
-178 60 1 0 -2.207998 -3.112007 5.945795
-179 60 2 0 -1.262203 -3.125339 6.205467
-180 60 2 0 -2.228269 -2.421858 5.220629
-181 61 1 0 5.845471 5.020556 -6.836491
-182 61 2 0 5.557986 5.913737 -6.753889
-183 61 2 0 5.089998 4.459153 -6.661079
-184 62 1 0 -3.421643 4.865553 0.731755
-185 62 2 0 -3.965419 4.458452 1.478214
-186 62 2 0 -3.973445 4.958338 -0.044430
-187 63 1 0 -2.302950 -2.349717 2.112168
-188 63 2 0 -2.576438 -1.873492 2.873191
-189 63 2 0 -1.882868 -1.715106 1.503782
-190 64 1 0 0.305885 4.878766 3.791182
-191 64 2 0 0.299338 5.855407 4.097578
-192 64 2 0 1.169911 4.563497 4.030616
-193 65 1 0 2.925008 -3.664845 -3.607450
-194 65 2 0 3.015896 -3.916618 -2.644267
-195 65 2 0 2.353923 -2.889459 -3.518284
-196 66 1 0 1.111505 -4.070255 -9.085693
-197 66 2 0 2.084905 -4.227348 -9.180249
-198 66 2 0 0.897072 -4.902218 -8.740523
-199 67 1 0 -4.992929 -1.974219 -7.099668
-200 67 2 0 -5.173269 -1.186309 -7.673625
-201 67 2 0 -5.070893 -2.753273 -7.658821
-202 68 1 0 4.730983 1.478420 0.720986
-203 68 2 0 4.271686 1.988265 0.034225
-204 68 2 0 4.117413 0.788607 1.061818
-205 69 1 0 1.421583 -0.176666 -6.729105
-206 69 2 0 1.217660 0.394331 -5.978213
-207 69 2 0 1.948444 -0.877988 -6.400659
-208 70 1 0 -7.093223 -8.541193 4.116187
-209 70 2 0 -7.074252 -8.047477 3.242159
-210 70 2 0 -6.153142 -8.537148 4.455550
-211 71 1 0 8.382540 -6.460958 3.765735
-212 71 2 0 9.258625 -6.141972 4.060763
-213 71 2 0 7.637364 -6.217910 4.407852
-214 72 1 0 -4.320241 4.037137 3.297092
-215 72 2 0 -3.750151 4.141786 4.105470
-216 72 2 0 -5.172925 4.455578 3.488906
-217 73 1 0 5.581877 1.781994 7.505132
-218 73 2 0 5.017196 1.139584 8.120950
-219 73 2 0 5.330781 1.591217 6.595286
-220 74 1 0 -0.734443 1.125031 4.884666
-221 74 2 0 -0.239224 1.540322 4.142070
-222 74 2 0 -0.961628 1.783437 5.554548
-223 75 1 0 6.831005 -9.249970 4.497165
-224 75 2 0 6.836746 -9.068011 5.427146
-225 75 2 0 7.668067 -9.652510 4.249957
-226 76 1 0 2.714055 -3.677581 1.962003
-227 76 2 0 3.333432 -3.851775 2.663540
-228 76 2 0 3.095021 -3.978526 1.102566
-229 77 1 0 -1.364034 -5.762724 -5.514747
-230 77 2 0 -2.238584 -5.409106 -5.314718
-231 77 2 0 -0.948185 -4.908428 -5.559580
-232 78 1 0 -3.623435 -8.061229 1.383141
-233 78 2 0 -3.132847 -7.446722 1.857906
-234 78 2 0 -4.307943 -7.546630 0.933298
-235 79 1 0 5.717894 6.958376 4.528556
-236 79 2 0 5.852657 7.879846 4.341790
-237 79 2 0 6.443636 6.708413 5.135144
-238 80 1 0 8.121415 8.262619 -8.483986
-239 80 2 0 8.585190 8.939651 -8.974230
-240 80 2 0 7.560207 7.748539 -9.044644
-241 81 1 0 -5.111889 -0.352865 5.807903
-242 81 2 0 -5.940048 0.102298 5.569630
-243 81 2 0 -5.349104 -1.014090 6.507582
-244 82 1 0 0.327324 2.563438 0.113251
-245 82 2 0 -0.633994 2.522136 -0.069385
-246 82 2 0 0.724331 3.482989 0.160564
-247 83 1 0 -6.003367 -7.683112 -8.874252
-248 83 2 0 -6.987751 -7.912403 -8.892689
-249 83 2 0 -5.699015 -8.504722 -8.558813
-250 84 1 0 0.789377 -6.357883 -7.563043
-251 84 2 0 -0.151101 -6.341313 -7.440906
-252 84 2 0 1.090881 -5.879281 -6.770796
-253 85 1 0 5.045666 7.219298 -5.151826
-254 85 2 0 5.598994 7.846492 -5.618276
-255 85 2 0 5.480466 6.978976 -4.337211
-256 86 1 0 1.286092 6.990271 -6.806004
-257 86 2 0 0.481329 7.140371 -7.345224
-258 86 2 0 1.716012 7.791024 -6.762706
-259 87 1 0 -3.198783 -9.175883 -6.334156
-260 87 2 0 -3.032721 -8.198157 -6.198635
-261 87 2 0 -3.084774 -9.539992 -5.434969
-262 88 1 0 -2.002554 -5.668583 5.440781
-263 88 2 0 -2.347493 -4.756386 5.542471
-264 88 2 0 -2.133027 -6.049986 4.540349
-265 89 1 0 6.174952 -8.574733 0.210584
-266 89 2 0 5.358389 -8.191902 0.557392
-267 89 2 0 6.760918 -8.561710 0.943985
-268 90 1 0 -6.278610 6.057339 4.042358
-269 90 2 0 -6.169211 6.708022 3.383078
-270 90 2 0 -7.221766 5.771239 4.032205
-271 91 1 0 0.124733 -5.816398 0.203961
-272 91 2 0 0.029974 -5.049468 0.786871
-273 91 2 0 -0.458026 -5.646677 -0.555312
-274 92 1 0 3.839311 -0.064469 8.619720
-275 92 2 0 3.586253 -0.282978 7.705313
-276 92 2 0 3.079936 0.282626 9.065559
-277 93 1 0 7.375986 -1.368885 4.452411
-278 93 2 0 8.024931 -0.682735 4.768078
-279 93 2 0 7.477247 -1.279372 3.493009
-280 94 1 0 9.209092 -1.611532 -6.423337
-281 94 2 0 9.487648 -2.470973 -6.800897
-282 94 2 0 9.998917 -1.354277 -5.866779
-283 95 1 0 -5.314625 -5.613762 7.941745
-284 95 2 0 -5.589748 -6.389969 8.478078
-285 95 2 0 -4.444519 -5.357513 8.149460
-286 96 1 0 -3.655884 2.941259 -3.295211
-287 96 2 0 -4.418712 2.528163 -3.712668
-288 96 2 0 -2.937568 3.025005 -3.971189
-289 97 1 0 -8.786626 -3.149090 -1.640379
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-20 1 28 30
-21 1 31 32
-22 1 31 33
-23 1 34 35
-24 1 34 36
-25 1 37 38
-26 1 37 39
-27 1 40 41
-28 1 40 42
-29 1 43 44
-30 1 43 45
-31 1 46 47
-32 1 46 48
-33 1 49 50
-34 1 49 51
-35 1 52 53
-36 1 52 54
-37 1 55 56
-38 1 55 57
-39 1 58 59
-40 1 58 60
-41 1 61 62
-42 1 61 63
-43 1 64 65
-44 1 64 66
-45 1 67 68
-46 1 67 69
-47 1 70 71
-48 1 70 72
-49 1 73 74
-50 1 73 75
-51 1 76 77
-52 1 76 78
-53 1 79 80
-54 1 79 81
-55 1 82 83
-56 1 82 84
-57 1 85 86
-58 1 85 87
-59 1 88 89
-60 1 88 90
-61 1 91 92
-62 1 91 93
-63 1 94 95
-64 1 94 96
-65 1 97 98
-66 1 97 99
-67 1 100 101
-68 1 100 102
-69 1 103 104
-70 1 103 105
-71 1 106 107
-72 1 106 108
-73 1 109 110
-74 1 109 111
-75 1 112 113
-76 1 112 114
-77 1 115 116
-78 1 115 117
-79 1 118 119
-80 1 118 120
-81 1 121 122
-82 1 121 123
-83 1 124 125
-84 1 124 126
-85 1 127 128
-86 1 127 129
-87 1 130 131
-88 1 130 132
-89 1 133 134
-90 1 133 135
-91 1 136 137
-92 1 136 138
-93 1 139 140
-94 1 139 141
-95 1 142 143
-96 1 142 144
-97 1 145 146
-98 1 145 147
-99 1 148 149
-100 1 148 150
-101 1 151 152
-102 1 151 153
-103 1 154 155
-104 1 154 156
-105 1 157 158
-106 1 157 159
-107 1 160 161
-108 1 160 162
-109 1 163 164
-110 1 163 165
-111 1 166 167
-112 1 166 168
-113 1 169 170
-114 1 169 171
-115 1 172 173
-116 1 172 174
-117 1 175 176
-118 1 175 177
-119 1 178 179
-120 1 178 180
-121 1 181 182
-122 1 181 183
-123 1 184 185
-124 1 184 186
-125 1 187 188
-126 1 187 189
-127 1 190 191
-128 1 190 192
-129 1 193 194
-130 1 193 195
-131 1 196 197
-132 1 196 198
-133 1 199 200
-134 1 199 201
-135 1 202 203
-136 1 202 204
-137 1 205 206
-138 1 205 207
-139 1 208 209
-140 1 208 210
-141 1 211 212
-142 1 211 213
-143 1 214 215
-144 1 214 216
-145 1 217 218
-146 1 217 219
-147 1 220 221
-148 1 220 222
-149 1 223 224
-150 1 223 225
-151 1 226 227
-152 1 226 228
-153 1 229 230
-154 1 229 231
-155 1 232 233
-156 1 232 234
-157 1 235 236
-158 1 235 237
-159 1 238 239
-160 1 238 240
-161 1 241 242
-162 1 241 243
-163 1 244 245
-164 1 244 246
-165 1 247 248
-166 1 247 249
-167 1 250 251
-168 1 250 252
-169 1 253 254
-170 1 253 255
-171 1 256 257
-172 1 256 258
-173 1 259 260
-174 1 259 261
-175 1 262 263
-176 1 262 264
-177 1 265 266
-178 1 265 267
-179 1 268 269
-180 1 268 270
-181 1 271 272
-182 1 271 273
-183 1 274 275
-184 1 274 276
-185 1 277 278
-186 1 277 279
-187 1 280 281
-188 1 280 282
-189 1 283 284
-190 1 283 285
-191 1 286 287
-192 1 286 288
-193 1 289 290
-194 1 289 291
-195 1 292 293
-196 1 292 294
-197 1 295 296
-198 1 295 297
-199 1 298 299
-200 1 298 300
-201 1 301 302
-202 1 301 303
-203 1 304 305
-204 1 304 306
-205 1 307 308
-206 1 307 309
-207 1 310 311
-208 1 310 312
-209 1 313 314
-210 1 313 315
-211 1 316 317
-212 1 316 318
-213 1 319 320
-214 1 319 321
-215 1 322 323
-216 1 322 324
-217 1 325 326
-218 1 325 327
-219 1 328 329
-220 1 328 330
-221 1 331 332
-222 1 331 333
-223 1 334 335
-224 1 334 336
-225 1 337 338
-226 1 337 339
-227 1 340 341
-228 1 340 342
-229 1 343 344
-230 1 343 345
-231 1 346 347
-232 1 346 348
-233 1 349 350
-234 1 349 351
-235 1 352 353
-236 1 352 354
-237 1 355 356
-238 1 355 357
-239 1 358 359
-240 1 358 360
-241 1 361 362
-242 1 361 363
-243 1 364 365
-244 1 364 366
-245 1 367 368
-246 1 367 369
-247 1 370 371
-248 1 370 372
-249 1 373 374
-250 1 373 375
-251 1 376 377
-252 1 376 378
-253 1 379 380
-254 1 379 381
-255 1 382 383
-256 1 382 384
-257 1 385 386
-258 1 385 387
-259 1 388 389
-260 1 388 390
-261 1 391 392
-262 1 391 393
-263 1 394 395
-264 1 394 396
-265 1 397 398
-266 1 397 399
-267 1 400 401
-268 1 400 402
-269 1 403 404
-270 1 403 405
-271 1 406 407
-272 1 406 408
-273 1 409 410
-274 1 409 411
-275 1 412 413
-276 1 412 414
-277 1 415 416
-278 1 415 417
-279 1 418 419
-280 1 418 420
-281 1 421 422
-282 1 421 423
-283 1 424 425
-284 1 424 426
-285 1 427 428
-286 1 427 429
-287 1 430 431
-288 1 430 432
-289 1 433 434
-290 1 433 435
-291 1 436 437
-292 1 436 438
-293 1 439 440
-294 1 439 441
-295 1 442 443
-296 1 442 444
-297 1 445 446
-298 1 445 447
-299 1 448 449
-300 1 448 450
-301 1 451 452
-302 1 451 453
-303 1 454 455
-304 1 454 456
-305 1 457 458
-306 1 457 459
-307 1 460 461
-308 1 460 462
-309 1 463 464
-310 1 463 465
-311 1 466 467
-312 1 466 468
-313 1 469 470
-314 1 469 471
-315 1 472 473
-316 1 472 474
-317 1 475 476
-318 1 475 477
-319 1 478 479
-320 1 478 480
-321 1 481 482
-322 1 481 483
-323 1 484 485
-324 1 484 486
-325 1 487 488
-326 1 487 489
-327 1 490 491
-328 1 490 492
-329 1 493 494
-330 1 493 495
-331 1 496 497
-332 1 496 498
-333 1 499 500
-334 1 499 501
-335 1 502 503
-336 1 502 504
-337 1 505 506
-338 1 505 507
-339 1 508 509
-340 1 508 510
-341 1 511 512
-342 1 511 513
-343 1 514 515
-344 1 514 516
-345 1 517 518
-346 1 517 519
-347 1 520 521
-348 1 520 522
-349 1 523 524
-350 1 523 525
-351 1 526 527
-352 1 526 528
-353 1 529 530
-354 1 529 531
-355 1 532 533
-356 1 532 534
-357 1 535 536
-358 1 535 537
-359 1 538 539
-360 1 538 540
-361 1 541 542
-362 1 541 543
-363 1 544 545
-364 1 544 546
-365 1 547 548
-366 1 547 549
-367 1 550 551
-368 1 550 552
-369 1 553 554
-370 1 553 555
-371 1 556 557
-372 1 556 558
-373 1 559 560
-374 1 559 561
-375 1 562 563
-376 1 562 564
-377 1 565 566
-378 1 565 567
-379 1 568 569
-380 1 568 570
-381 1 571 572
-382 1 571 573
-383 1 574 575
-384 1 574 576
-385 1 577 578
-386 1 577 579
-387 1 580 581
-388 1 580 582
-389 1 583 584
-390 1 583 585
-391 1 586 587
-392 1 586 588
-393 1 589 590
-394 1 589 591
-395 1 592 593
-396 1 592 594
-397 1 595 596
-398 1 595 597
-399 1 598 599
-400 1 598 600
-401 1 601 602
-402 1 601 603
-403 1 604 605
-404 1 604 606
-405 1 607 608
-406 1 607 609
-407 1 610 611
-408 1 610 612
-409 1 613 614
-410 1 613 615
-411 1 616 617
-412 1 616 618
-413 1 619 620
-414 1 619 621
-415 1 622 623
-416 1 622 624
-417 1 625 626
-418 1 625 627
-419 1 628 629
-420 1 628 630
-421 1 631 632
-422 1 631 633
-423 1 634 635
-424 1 634 636
-425 1 637 638
-426 1 637 639
-427 1 640 641
-428 1 640 642
-429 1 643 644
-430 1 643 645
-431 1 646 647
-432 1 646 648
-
-Angles
-
-1 1 2 1 3
-2 1 5 4 6
-3 1 8 7 9
-4 1 11 10 12
-5 1 14 13 15
-6 1 17 16 18
-7 1 20 19 21
-8 1 23 22 24
-9 1 26 25 27
-10 1 29 28 30
-11 1 32 31 33
-12 1 35 34 36
-13 1 38 37 39
-14 1 41 40 42
-15 1 44 43 45
-16 1 47 46 48
-17 1 50 49 51
-18 1 53 52 54
-19 1 56 55 57
-20 1 59 58 60
-21 1 62 61 63
-22 1 65 64 66
-23 1 68 67 69
-24 1 71 70 72
-25 1 74 73 75
-26 1 77 76 78
-27 1 80 79 81
-28 1 83 82 84
-29 1 86 85 87
-30 1 89 88 90
-31 1 92 91 93
-32 1 95 94 96
-33 1 98 97 99
-34 1 101 100 102
-35 1 104 103 105
-36 1 107 106 108
-37 1 110 109 111
-38 1 113 112 114
-39 1 116 115 117
-40 1 119 118 120
-41 1 122 121 123
-42 1 125 124 126
-43 1 128 127 129
-44 1 131 130 132
-45 1 134 133 135
-46 1 137 136 138
-47 1 140 139 141
-48 1 143 142 144
-49 1 146 145 147
-50 1 149 148 150
-51 1 152 151 153
-52 1 155 154 156
-53 1 158 157 159
-54 1 161 160 162
-55 1 164 163 165
-56 1 167 166 168
-57 1 170 169 171
-58 1 173 172 174
-59 1 176 175 177
-60 1 179 178 180
-61 1 182 181 183
-62 1 185 184 186
-63 1 188 187 189
-64 1 191 190 192
-65 1 194 193 195
-66 1 197 196 198
-67 1 200 199 201
-68 1 203 202 204
-69 1 206 205 207
-70 1 209 208 210
-71 1 212 211 213
-72 1 215 214 216
-73 1 218 217 219
-74 1 221 220 222
-75 1 224 223 225
-76 1 227 226 228
-77 1 230 229 231
-78 1 233 232 234
-79 1 236 235 237
-80 1 239 238 240
-81 1 242 241 243
-82 1 245 244 246
-83 1 248 247 249
-84 1 251 250 252
-85 1 254 253 255
-86 1 257 256 258
-87 1 260 259 261
-88 1 263 262 264
-89 1 266 265 267
-90 1 269 268 270
-91 1 272 271 273
-92 1 275 274 276
-93 1 278 277 279
-94 1 281 280 282
-95 1 284 283 285
-96 1 287 286 288
-97 1 290 289 291
-98 1 293 292 294
-99 1 296 295 297
-100 1 299 298 300
-101 1 302 301 303
-102 1 305 304 306
-103 1 308 307 309
-104 1 311 310 312
-105 1 314 313 315
-106 1 317 316 318
-107 1 320 319 321
-108 1 323 322 324
-109 1 326 325 327
-110 1 329 328 330
-111 1 332 331 333
-112 1 335 334 336
-113 1 338 337 339
-114 1 341 340 342
-115 1 344 343 345
-116 1 347 346 348
-117 1 350 349 351
-118 1 353 352 354
-119 1 356 355 357
-120 1 359 358 360
-121 1 362 361 363
-122 1 365 364 366
-123 1 368 367 369
-124 1 371 370 372
-125 1 374 373 375
-126 1 377 376 378
-127 1 380 379 381
-128 1 383 382 384
-129 1 386 385 387
-130 1 389 388 390
-131 1 392 391 393
-132 1 395 394 396
-133 1 398 397 399
-134 1 401 400 402
-135 1 404 403 405
-136 1 407 406 408
-137 1 410 409 411
-138 1 413 412 414
-139 1 416 415 417
-140 1 419 418 420
-141 1 422 421 423
-142 1 425 424 426
-143 1 428 427 429
-144 1 431 430 432
-145 1 434 433 435
-146 1 437 436 438
-147 1 440 439 441
-148 1 443 442 444
-149 1 446 445 447
-150 1 449 448 450
-151 1 452 451 453
-152 1 455 454 456
-153 1 458 457 459
-154 1 461 460 462
-155 1 464 463 465
-156 1 467 466 468
-157 1 470 469 471
-158 1 473 472 474
-159 1 476 475 477
-160 1 479 478 480
-161 1 482 481 483
-162 1 485 484 486
-163 1 488 487 489
-164 1 491 490 492
-165 1 494 493 495
-166 1 497 496 498
-167 1 500 499 501
-168 1 503 502 504
-169 1 506 505 507
-170 1 509 508 510
-171 1 512 511 513
-172 1 515 514 516
-173 1 518 517 519
-174 1 521 520 522
-175 1 524 523 525
-176 1 527 526 528
-177 1 530 529 531
-178 1 533 532 534
-179 1 536 535 537
-180 1 539 538 540
-181 1 542 541 543
-182 1 545 544 546
-183 1 548 547 549
-184 1 551 550 552
-185 1 554 553 555
-186 1 557 556 558
-187 1 560 559 561
-188 1 563 562 564
-189 1 566 565 567
-190 1 569 568 570
-191 1 572 571 573
-192 1 575 574 576
-193 1 578 577 579
-194 1 581 580 582
-195 1 584 583 585
-196 1 587 586 588
-197 1 590 589 591
-198 1 593 592 594
-199 1 596 595 597
-200 1 599 598 600
-201 1 602 601 603
-202 1 605 604 606
-203 1 608 607 609
-204 1 611 610 612
-205 1 614 613 615
-206 1 617 616 618
-207 1 620 619 621
-208 1 623 622 624
-209 1 626 625 627
-210 1 629 628 630
-211 1 632 631 633
-212 1 635 634 636
-213 1 638 637 639
-214 1 641 640 642
-215 1 644 643 645
-216 1 647 646 648
-
-Bond Coeffs
-
-1 0.9572 556.85 -1419.9675 2112.20165625
-
-Angle Coeffs
-
-1 0 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
-
-Tinker Types
-
-1 1
-2 2
-3 2
-4 1
-5 2
-6 2
-7 1
-8 2
-9 2
-10 1
-11 2
-12 2
-13 1
-14 2
-15 2
-16 1
-17 2
-18 2
-19 1
-20 2
-21 2
-22 1
-23 2
-24 2
-25 1
-26 2
-27 2
-28 1
-29 2
-30 2
-31 1
-32 2
-33 2
-34 1
-35 2
-36 2
-37 1
-38 2
-39 2
-40 1
-41 2
-42 2
-43 1
-44 2
-45 2
-46 1
-47 2
-48 2
-49 1
-50 2
-51 2
-52 1
-53 2
-54 2
-55 1
-56 2
-57 2
-58 1
-59 2
-60 2
-61 1
-62 2
-63 2
-64 1
-65 2
-66 2
-67 1
-68 2
-69 2
-70 1
-71 2
-72 2
-73 1
-74 2
-75 2
-76 1
-77 2
-78 2
-79 1
-80 2
-81 2
-82 1
-83 2
-84 2
-85 1
-86 2
-87 2
-88 1
-89 2
-90 2
-91 1
-92 2
-93 2
-94 1
-95 2
-96 2
-97 1
-98 2
-99 2
-100 1
-101 2
-102 2
-103 1
-104 2
-105 2
-106 1
-107 2
-108 2
-109 1
-110 2
-111 2
-112 1
-113 2
-114 2
-115 1
-116 2
-117 2
-118 1
-119 2
-120 2
-121 1
-122 2
-123 2
-124 1
-125 2
-126 2
-127 1
-128 2
-129 2
-130 1
-131 2
-132 2
-133 1
-134 2
-135 2
-136 1
-137 2
-138 2
-139 1
-140 2
-141 2
-142 1
-143 2
-144 2
-145 1
-146 2
-147 2
-148 1
-149 2
-150 2
-151 1
-152 2
-153 2
-154 1
-155 2
-156 2
-157 1
-158 2
-159 2
-160 1
-161 2
-162 2
-163 1
-164 2
-165 2
-166 1
-167 2
-168 2
-169 1
-170 2
-171 2
-172 1
-173 2
-174 2
-175 1
-176 2
-177 2
-178 1
-179 2
-180 2
-181 1
-182 2
-183 2
-184 1
-185 2
-186 2
-187 1
-188 2
-189 2
-190 1
-191 2
-192 2
-193 1
-194 2
-195 2
-196 1
-197 2
-198 2
-199 1
-200 2
-201 2
-202 1
-203 2
-204 2
-205 1
-206 2
-207 2
-208 1
-209 2
-210 2
-211 1
-212 2
-213 2
-214 1
-215 2
-216 2
-217 1
-218 2
-219 2
-220 1
-221 2
-222 2
-223 1
-224 2
-225 2
-226 1
-227 2
-228 2
-229 1
-230 2
-231 2
-232 1
-233 2
-234 2
-235 1
-236 2
-237 2
-238 1
-239 2
-240 2
-241 1
-242 2
-243 2
-244 1
-245 2
-246 2
-247 1
-248 2
-249 2
-250 1
-251 2
-252 2
-253 1
-254 2
-255 2
-256 1
-257 2
-258 2
-259 1
-260 2
-261 2
-262 1
-263 2
-264 2
-265 1
-266 2
-267 2
-268 1
-269 2
-270 2
-271 1
-272 2
-273 2
-274 1
-275 2
-276 2
-277 1
-278 2
-279 2
-280 1
-281 2
-282 2
-283 1
-284 2
-285 2
-286 1
-287 2
-288 2
-289 1
-290 2
-291 2
-292 1
-293 2
-294 2
-295 1
-296 2
-297 2
-298 1
-299 2
-300 2
-301 1
-302 2
-303 2
-304 1
-305 2
-306 2
-307 1
-308 2
-309 2
-310 1
-311 2
-312 2
-313 1
-314 2
-315 2
-316 1
-317 2
-318 2
-319 1
-320 2
-321 2
-322 1
-323 2
-324 2
-325 1
-326 2
-327 2
-328 1
-329 2
-330 2
-331 1
-332 2
-333 2
-334 1
-335 2
-336 2
-337 1
-338 2
-339 2
-340 1
-341 2
-342 2
-343 1
-344 2
-345 2
-346 1
-347 2
-348 2
-349 1
-350 2
-351 2
-352 1
-353 2
-354 2
-355 1
-356 2
-357 2
-358 1
-359 2
-360 2
-361 1
-362 2
-363 2
-364 1
-365 2
-366 2
-367 1
-368 2
-369 2
-370 1
-371 2
-372 2
-373 1
-374 2
-375 2
-376 1
-377 2
-378 2
-379 1
-380 2
-381 2
-382 1
-383 2
-384 2
-385 1
-386 2
-387 2
-388 1
-389 2
-390 2
-391 1
-392 2
-393 2
-394 1
-395 2
-396 2
-397 1
-398 2
-399 2
-400 1
-401 2
-402 2
-403 1
-404 2
-405 2
-406 1
-407 2
-408 2
-409 1
-410 2
-411 2
-412 1
-413 2
-414 2
-415 1
-416 2
-417 2
-418 1
-419 2
-420 2
-421 1
-422 2
-423 2
-424 1
-425 2
-426 2
-427 1
-428 2
-429 2
-430 1
-431 2
-432 2
-433 1
-434 2
-435 2
-436 1
-437 2
-438 2
-439 1
-440 2
-441 2
-442 1
-443 2
-444 2
-445 1
-446 2
-447 2
-448 1
-449 2
-450 2
-451 1
-452 2
-453 2
-454 1
-455 2
-456 2
-457 1
-458 2
-459 2
-460 1
-461 2
-462 2
-463 1
-464 2
-465 2
-466 1
-467 2
-468 2
-469 1
-470 2
-471 2
-472 1
-473 2
-474 2
-475 1
-476 2
-477 2
-478 1
-479 2
-480 2
-481 1
-482 2
-483 2
-484 1
-485 2
-486 2
-487 1
-488 2
-489 2
-490 1
-491 2
-492 2
-493 1
-494 2
-495 2
-496 1
-497 2
-498 2
-499 1
-500 2
-501 2
-502 1
-503 2
-504 2
-505 1
-506 2
-507 2
-508 1
-509 2
-510 2
-511 1
-512 2
-513 2
-514 1
-515 2
-516 2
-517 1
-518 2
-519 2
-520 1
-521 2
-522 2
-523 1
-524 2
-525 2
-526 1
-527 2
-528 2
-529 1
-530 2
-531 2
-532 1
-533 2
-534 2
-535 1
-536 2
-537 2
-538 1
-539 2
-540 2
-541 1
-542 2
-543 2
-544 1
-545 2
-546 2
-547 1
-548 2
-549 2
-550 1
-551 2
-552 2
-553 1
-554 2
-555 2
-556 1
-557 2
-558 2
-559 1
-560 2
-561 2
-562 1
-563 2
-564 2
-565 1
-566 2
-567 2
-568 1
-569 2
-570 2
-571 1
-572 2
-573 2
-574 1
-575 2
-576 2
-577 1
-578 2
-579 2
-580 1
-581 2
-582 2
-583 1
-584 2
-585 2
-586 1
-587 2
-588 2
-589 1
-590 2
-591 2
-592 1
-593 2
-594 2
-595 1
-596 2
-597 2
-598 1
-599 2
-600 2
-601 1
-602 2
-603 2
-604 1
-605 2
-606 2
-607 1
-608 2
-609 2
-610 1
-611 2
-612 2
-613 1
-614 2
-615 2
-616 1
-617 2
-618 2
-619 1
-620 2
-621 2
-622 1
-623 2
-624 2
-625 1
-626 2
-627 2
-628 1
-629 2
-630 2
-631 1
-632 2
-633 2
-634 1
-635 2
-636 2
-637 1
-638 2
-639 2
-640 1
-641 2
-642 2
-643 1
-644 2
-645 2
-646 1
-647 2
-648 2

From 29d5505f439a17a84d7055f142f7def6c50ac367 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 26 Aug 2021 15:10:59 -0600
Subject: [PATCH 038/585] remove debug line

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

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index a82f390a84..4476615a50 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -290,12 +290,14 @@ void AngleAmoeba::anglep(int i1, int i2, int i3, int type, int eflag)
   if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
                k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
 
+  /*
   printf("ANGLEP: %d %d %d %d: eng %g\n",
          atom->tag[i1],
          atom->tag[i2],
          atom->tag[i3],
          atom->tag[i4],
          eangle);
+  */
 
   // chain rule terms for first derivative components
 

From 115d8d7c4487a4328e2a12c07851b037679dfb27 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 26 Aug 2021 15:12:02 -0600
Subject: [PATCH 039/585] update Tinker conversion tool

---
 tools/tinker2lmp.py | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/tools/tinker2lmp.py b/tools/tinker2lmp.py
index 3f5bb90f8a..9b4aec3a5f 100644
--- a/tools/tinker2lmp.py
+++ b/tools/tinker2lmp.py
@@ -194,7 +194,9 @@ class PRMfile:
     if iline < 0: return params
     iline += 3
     while iline < self.nlines:
-      words = self.lines[iline].split()
+      line = self.lines[iline]
+      line = line[:line.find("!!")]
+      words = line.split()
       if len(words):
         if words[0].startswith("###########"): break
         if words[0] == "angle" or words[0] == "anglep":

From e857911088e6194f6ea49aec748b16f1efbf1ea4 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 26 Aug 2021 15:52:16 -0600
Subject: [PATCH 040/585] add null check to new 4d memory method

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

diff --git a/src/memory.h b/src/memory.h
index 67aadfe26f..5070398dce 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -524,6 +524,8 @@ class Memory : protected Pointers {
   TYPE ****create4d_offset(TYPE ****&array, int n1, int n2lo, int n2hi, int n3lo, int n3hi,
                            int n4lo, int n4hi, const char *name)
   {
+    if (n1 <= 0 || n2lo > n2hi || n3lo > n3hi || n4lo > n4hi) return nullptr;
+
     int n2 = n2hi - n2lo + 1;
     int n3 = n3hi - n3lo + 1;
     int n4 = n4hi - n4lo + 1;
@@ -573,6 +575,8 @@ class Memory : protected Pointers {
 				int n2lo, int n2hi, int n3lo, int n3hi, int n4,
 				const char *name)
   {
+    if (n1lo > n1hi || n2lo > n2hi || n3lo > n3hi || n4 <= 0) return nullptr;
+
     int n1 = n1hi - n1lo + 1;
     int n2 = n2hi - n2lo + 1;
     int n3 = n3hi - n3lo + 1;

From b6187b19895bc9e273caa1cb350ab905140a9b8f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 26 Aug 2021 15:53:31 -0600
Subject: [PATCH 041/585] add null check to new 4d memory method

---
 src/memory.h | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/memory.h b/src/memory.h
index 5070398dce..423f4df594 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -524,8 +524,6 @@ class Memory : protected Pointers {
   TYPE ****create4d_offset(TYPE ****&array, int n1, int n2lo, int n2hi, int n3lo, int n3hi,
                            int n4lo, int n4hi, const char *name)
   {
-    if (n1 <= 0 || n2lo > n2hi || n3lo > n3hi || n4lo > n4hi) return nullptr;
-
     int n2 = n2hi - n2lo + 1;
     int n3 = n3hi - n3lo + 1;
     int n4 = n4hi - n4lo + 1;

From 7eba43938815af5bd9840cf3db8af0ede9060dfa Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 27 Sep 2021 14:29:11 -0600
Subject: [PATCH 042/585] add special_bonds command to water examples

---
 examples/amoeba/in.water_box.amoeba     | 2 ++
 examples/amoeba/in.water_box.hippo      | 2 ++
 examples/amoeba/in.water_dimer.amoeba   | 2 ++
 examples/amoeba/in.water_dimer.hippo    | 2 ++
 examples/amoeba/in.water_hexamer.amoeba | 2 ++
 examples/amoeba/in.water_hexamer.hippo  | 2 ++
 6 files changed, 12 insertions(+)

diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 63ada708f7..da816783f7 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -24,6 +24,8 @@ read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
 # thermo output
 
 compute         virial all pressure NULL virial
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 6547a135b6..4c11bc66d0 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -24,6 +24,8 @@ read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
 
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
 # thermo output
 
 compute         virial all pressure NULL virial
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index af22009269..1573f87df8 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -24,6 +24,8 @@ read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
 # thermo output
 
 compute         virial all pressure NULL virial
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index b19cbc0f26..c94900c929 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -24,6 +24,8 @@ read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
 
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
 # thermo output
 
 compute         virial all pressure NULL virial
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index cafab56053..b50d0f25df 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -24,6 +24,8 @@ read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
 # thermo output
 
 compute         virial all pressure NULL virial
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index 27cdb6e634..c3ece34c23 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -24,6 +24,8 @@ read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
 
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
 # thermo output
 
 compute         virial all pressure NULL virial

From 8bddc801df643bf69f8c1a4c3798646dc46a130f Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 3 Oct 2021 17:55:55 -0600
Subject: [PATCH 043/585] First successful compile of pair style

---
 src/ML-SNAP/pair_sna_grid.cpp | 182 ++++++++++++++++++
 src/ML-SNAP/pair_sna_grid.h   |  76 ++++++++
 src/pair_grid.cpp             | 344 ++++++++++++++++++++++++++++++++++
 src/pair_grid.h               |  88 +++++++++
 4 files changed, 690 insertions(+)
 create mode 100644 src/ML-SNAP/pair_sna_grid.cpp
 create mode 100644 src/ML-SNAP/pair_sna_grid.h
 create mode 100644 src/pair_grid.cpp
 create mode 100644 src/pair_grid.h

diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
new file mode 100644
index 0000000000..605e05ebf9
--- /dev/null
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -0,0 +1,182 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_grid.h"
+#include "pair_sna_grid.h"
+#include "sna.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "pair.h"
+#include "domain.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+#include "tokenizer.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+PairSNAGrid::PairSNAGrid(LAMMPS *lmp) :
+  PairGrid(lmp), cutsq(nullptr),
+  radelem(nullptr), wjelem(nullptr)
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairSNAGrid::~PairSNAGrid()
+{
+  memory->destroy(radelem);
+  memory->destroy(wjelem);
+  memory->destroy(cutsq);
+  delete snaptr;
+
+  if (chemflag) memory->destroy(map);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSNAGrid::init()
+{
+  if (force->pair == nullptr)
+    error->all(FLERR,"Pair sna/grid requires a pair style be defined");
+
+  if (cutmax > force->pair->cutforce)
+    error->all(FLERR,"Pair sna/grid cutoff is longer than pairwise cutoff");
+
+  // need an occasional full neighbor list
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->compute = 1;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->occasional = 1;
+
+  snaptr->init();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSNAGrid::init_list(int /*id*/, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSNAGrid::compute(int eflag, int vflag)
+{
+
+  // compute sna for each gridpoint
+
+  double** const x = atom->x;
+  const int* const mask = atom->mask;
+  int * const type = atom->type;
+  const int ntotal = atom->nlocal + atom->nghost;
+
+  // insure rij, inside, and typej are of size jnum
+  
+  snaptr->grow_rij(ntotal);
+
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+	double xgrid[3];
+	grid2x(ix, iy, iz, xgrid);
+	const double xtmp = xgrid[0];
+	const double ytmp = xgrid[1];
+	const double ztmp = xgrid[2];
+
+	// currently, all grid points are type 1
+	
+	const int itype = 1;
+	int ielem = 0;
+	if (chemflag)
+	  ielem = map[itype];
+	const double radi = radelem[itype];
+
+	// rij[][3] = displacements between atom I and those neighbors
+	// inside = indices of neighbors of I within cutoff
+	// typej = types of neighbors of I within cutoff
+
+	int ninside = 0;
+	for (int j = 0; j < ntotal; j++) {
+
+	  const double delx = xtmp - x[j][0];
+	  const double dely = ytmp - x[j][1];
+	  const double delz = ztmp - x[j][2];
+	  const double rsq = delx*delx + dely*dely + delz*delz;
+	  int jtype = type[j];
+	  int jelem = 0;
+	  if (chemflag)
+	    jelem = map[jtype];
+	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
+	    snaptr->rij[ninside][0] = delx;
+	    snaptr->rij[ninside][1] = dely;
+	    snaptr->rij[ninside][2] = delz;
+	    snaptr->inside[ninside] = j;
+	    snaptr->wj[ninside] = wjelem[jtype];
+	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
+	    snaptr->element[ninside] = jelem; // element index for multi-element snap
+	    ninside++;
+	  }
+	}
+
+	snaptr->compute_ui(ninside, ielem);
+	snaptr->compute_zi();
+	snaptr->compute_bi(ielem);
+
+	// linear contributions
+
+	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+	  gridlocal[ndesc_base+icoeff][iz][iy][ix] = 
+	    snaptr->blist[icoeff];
+
+	// quadratic contributions
+
+	if (quadraticflag) {
+	  int ncount = ncoeff;
+	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	    double bveci = snaptr->blist[icoeff];
+	    gridlocal[ndesc_base+ncount++][iz][iy][ix] = 
+	      0.5*bveci*bveci;
+	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
+	      gridlocal[ndesc_base+ncount++][iz][iy][ix] = 
+		bveci*snaptr->blist[jcoeff];
+	  }
+	}
+      }
+}
+
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double PairSNAGrid::memory_usage()
+{
+  double nbytes = snaptr->memory_usage();    // SNA object
+  int n = atom->ntypes+1;
+  nbytes += (double)n*sizeof(int);            // map
+
+  return nbytes;
+}
+
diff --git a/src/ML-SNAP/pair_sna_grid.h b/src/ML-SNAP/pair_sna_grid.h
new file mode 100644
index 0000000000..d94032e58c
--- /dev/null
+++ b/src/ML-SNAP/pair_sna_grid.h
@@ -0,0 +1,76 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(sna/grid, PairSNAGrid);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_SNA_GRID_H
+#define LMP_PAIR_SNA_GRID_H
+
+#include "pair_grid.h"
+
+namespace LAMMPS_NS {
+
+class PairSNAGrid : public PairGrid {
+ public:
+  PairSNAGrid(class LAMMPS *);
+  ~PairSNAGrid();
+
+  void init();
+  void init_list(int, class NeighList *);
+  void compute(int, int);
+  double memory_usage();
+
+ private:
+  int ncoeff;
+  double **cutsq;
+  class NeighList *list;
+  double rcutfac;
+  double *radelem;
+  double *wjelem;
+  int *map;    // map types to [0,nelements)
+  int nelements, chemflag;
+  class SNA *snaptr;
+  double cutmax;
+  int quadraticflag;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute sna/grid/local requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute sna/grid/local cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: More than one compute sna/grid/local
+
+Self-explanatory.
+
+*/
diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp
new file mode 100644
index 0000000000..2d4abb7388
--- /dev/null
+++ b/src/pair_grid.cpp
@@ -0,0 +1,344 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_grid.h"
+#include <mpi.h>
+#include <cstring>
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "domain.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+#include "comm.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairGrid::PairGrid(LAMMPS *lmp) :
+  Pair(lmp), gridlocal(nullptr), alocal(nullptr)
+{
+  single_enable = 0;
+  restartinfo = 0;
+  one_coeff = 1;
+  manybody_flag = 1;
+  centroidstressflag = CENTROID_NOTAVAIL;
+
+
+  ndesc = 0;
+  ngridlocal = 0;
+
+  ndesc_base = 6;
+  gridlocal_allocated = 0;
+  beta_max = 0;
+  beta = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairGrid::~PairGrid()
+{
+  if (copymode) return;
+
+  memory->destroy(beta);
+
+  deallocate_grid();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairGrid::init()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairGrid::setup()
+{
+  deallocate_grid();
+  set_grid_global();
+  set_grid_local();
+  allocate_grid();
+  assign_coords();
+}
+
+/* ----------------------------------------------------------------------
+   convert global array indexes to box coords
+------------------------------------------------------------------------- */
+
+void PairGrid::grid2x(int ix, int iy, int iz, double *x)
+{
+  x[0] = ix*delx;
+  x[1] = iy*dely;
+  x[2] = iz*delz;
+
+  if (triclinic) domain->lamda2x(x, x);
+}
+
+/* ----------------------------------------------------------------------
+   create arrays
+------------------------------------------------------------------------- */
+
+void PairGrid::allocate_grid()
+{
+  if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
+    gridlocal_allocated = 1;
+    memory->create4d_offset(gridlocal,ndesc,nzlo,nzhi,nylo,nyhi,
+			    nxlo,nxhi,"pair/grid:gridlocal");
+    memory->create(alocal, ngridlocal, ndesc, "pair/grid:alocal");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   free arrays
+------------------------------------------------------------------------- */
+
+void PairGrid::deallocate_grid()
+{
+  if (gridlocal_allocated) {
+    gridlocal_allocated = 0;
+    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+    memory->destroy(alocal);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set global grid
+------------------------------------------------------------------------- */
+
+void PairGrid::set_grid_global()
+{
+ // calculate grid layout
+
+  triclinic = domain->triclinic;
+
+  if (triclinic == 0) {
+    prd = domain->prd;
+    boxlo = domain->boxlo;
+    sublo = domain->sublo;
+    subhi = domain->subhi;
+  } else {
+    prd = domain->prd_lamda;
+    boxlo = domain->boxlo_lamda;
+    sublo = domain->sublo_lamda;
+    subhi = domain->subhi_lamda;
+  }
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+
+  delxinv = nx/xprd;
+  delyinv = ny/yprd;
+  delzinv = nz/zprd;
+  
+  delx = 1.0/delxinv;
+  dely = 1.0/delyinv;
+  delz = 1.0/delzinv;
+}
+
+/* ----------------------------------------------------------------------
+   set local subset of grid that I own
+   n xyz lo/hi = 3d brick that I own (inclusive)
+------------------------------------------------------------------------- */
+
+void PairGrid::set_grid_local()
+{
+  // nx,ny,nz = extent of global grid
+  // indices into the global grid range from 0 to N-1 in each dim
+  // if grid point is inside my sub-domain I own it,
+  //   this includes sub-domain lo boundary but excludes hi boundary
+  // ixyz lo/hi = inclusive lo/hi bounds of global grid sub-brick I own
+  // if proc owns no grid cells in a dim, then ilo > ihi
+  // if 2 procs share a boundary a grid point is exactly on,
+  //   the 2 equality if tests insure a consistent decision
+  //   as to which proc owns it
+
+  double xfraclo,xfrachi,yfraclo,yfrachi,zfraclo,zfrachi;
+
+  if (comm->layout != Comm::LAYOUT_TILED) {
+    xfraclo = comm->xsplit[comm->myloc[0]];
+    xfrachi = comm->xsplit[comm->myloc[0]+1];
+    yfraclo = comm->ysplit[comm->myloc[1]];
+    yfrachi = comm->ysplit[comm->myloc[1]+1];
+    zfraclo = comm->zsplit[comm->myloc[2]];
+    zfrachi = comm->zsplit[comm->myloc[2]+1];
+  } else {
+    xfraclo = comm->mysplit[0][0];
+    xfrachi = comm->mysplit[0][1];
+    yfraclo = comm->mysplit[1][0];
+    yfrachi = comm->mysplit[1][1];
+    zfraclo = comm->mysplit[2][0];
+    zfrachi = comm->mysplit[2][1];
+  }
+
+  nxlo = static_cast<int> (xfraclo * nx);
+  if (1.0*nxlo != xfraclo*nx) nxlo++;
+  nxhi = static_cast<int> (xfrachi * nx);
+  if (1.0*nxhi == xfrachi*nx) nxhi--;
+
+  nylo = static_cast<int> (yfraclo * ny);
+  if (1.0*nylo != yfraclo*ny) nylo++;
+  nyhi = static_cast<int> (yfrachi * ny);
+  if (1.0*nyhi == yfrachi*ny) nyhi--;
+
+  nzlo = static_cast<int> (zfraclo * nz);
+  if (1.0*nzlo != zfraclo*nz) nzlo++;
+  nzhi = static_cast<int> (zfrachi * nz);
+  if (1.0*nzhi == zfrachi*nz) nzhi--;
+
+  ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
+}
+
+/* ----------------------------------------------------------------------
+   copy coords to local array
+------------------------------------------------------------------------- */
+
+void PairGrid::assign_coords()
+{
+  int igrid = 0;
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+	alocal[igrid][0] = ix;
+	alocal[igrid][1] = iy;
+	alocal[igrid][2] = iz;
+	double xgrid[3];
+	grid2x(ix, iy, iz, xgrid);
+	alocal[igrid][3] = xgrid[0];
+	alocal[igrid][4] = xgrid[1];
+	alocal[igrid][5] = xgrid[2];
+	igrid++;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   copy the 4d gridlocal array values to the 2d local array
+------------------------------------------------------------------------- */
+
+void PairGrid::copy_gridlocal_to_local_array()
+{
+  int igrid = 0;
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+	for (int icol = ndesc_base; icol < ndesc; icol++)
+	  alocal[igrid][icol] = gridlocal[icol][iz][iy][ix];
+	igrid++;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   get beta from someplace
+------------------------------------------------------------------------- */
+
+void PairGrid::compute_beta()
+{
+  int igrid = 0;
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+	for (int icol = ndesc_base; icol < ndesc; icol++)
+	  beta[igrid][icol] = 1.0;
+	igrid++;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairGrid::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  map = new int[n+1];
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairGrid::settings(int narg, char ** arg)
+{
+  if (narg < 6) error->all(FLERR,"Illegal pair style command");
+
+  int iarg0 = 3;
+  int iarg = iarg0;
+  if (strcmp(arg[iarg],"grid") == 0) {
+    if (iarg+4 > narg) error->all(FLERR,"Illegal pair grid command");
+    nx = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+    ny = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
+    nz = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
+    if (nx <= 0 || ny <= 0 || nz <= 0)
+      error->all(FLERR,"All grid/local dimensions must be positive");
+    iarg += 4;
+  } else error->all(FLERR,"Illegal pair grid command");
+
+  nargbase = iarg - iarg0;
+  
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairGrid::coeff(int narg, char **arg)
+{
+  if (!allocated) allocate();
+  if (narg != 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
+
+  map_element2type(narg-4,arg+4);
+
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairGrid::init_style()
+{
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style grid requires newton pair on");
+
+  // no neighbor list
+
+  // int irequest = neighbor->request(this,instance_me);
+  // neighbor->requests[irequest]->half = 0;
+  // neighbor->requests[irequest]->full = 1;
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairGrid::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double PairGrid::memory_usage()
+{
+  int nbytes = ndesc*ngridlocal*sizeof(double); // gridlocal
+  return nbytes;
+}
diff --git a/src/pair_grid.h b/src/pair_grid.h
new file mode 100644
index 0000000000..9c40165154
--- /dev/null
+++ b/src/pair_grid.h
@@ -0,0 +1,88 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(grid,PairGrid);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_GRID_H
+#define LMP_PAIR_GRID_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairGrid : public Pair {
+ public:
+  PairGrid(class LAMMPS *);
+  virtual ~PairGrid();
+  void init();
+  void setup();
+  virtual void compute(int, int) {
+    printf("DANGER! This function should always be overridden by child\n");
+  };
+
+  void settings(int, char **);
+  virtual void coeff(int, char **);
+  virtual void init_style();
+  virtual double init_one(int, int);
+  double memory_usage();
+  
+ protected:
+  int nx, ny, nz;                      // global grid dimensions
+  int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
+  int ngridlocal;                      // number of local grid points
+  int nvalues;                         // number of values per grid point
+  double ****gridlocal;                // local grid
+  double **alocal;                     // pointer to Compute::array_local
+  int triclinic;                       // triclinic flag
+  double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)
+  double *sublo, *subhi;               // subdomain info (units real/ortho or reduced/tri)
+  double delxinv,delyinv,delzinv;      // inverse grid spacing
+  double delx,dely,delz;               // grid spacing
+  int nargbase;                        // number of base class args 
+  double cutmax;                       // largest cutoff distance
+  int ndesc;                           // number of descriptors
+  int ndesc_base;                      // number of columns used for coords, etc.
+  int gridlocal_allocated;             // shows if gridlocal allocated
+  double **beta;                      // betas for all local grid points in list
+  int beta_max;                        // length of beta
+
+  void allocate();                     // allocate pairstyle arrays
+  void allocate_grid();                // create grid arrays
+  void deallocate_grid();              // free grid arrays
+  void grid2x(int, int, int, double*); // convert global indices to coordinates
+  void set_grid_global();              // set global grid
+  void set_grid_local();               // set bounds for local grid
+  void assign_coords();                // assign coords for grid
+  void copy_gridlocal_to_local_array();// copy 4d gridlocal array to 2d local array
+  void compute_beta();                 // get betas from someplace
+ private:
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/

From f41d65029418633e688bcb24e1f1b83414f1ba75 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 3 Oct 2021 17:59:33 -0600
Subject: [PATCH 044/585] Added non-working pair script

---
 examples/snap/in.grid.pair | 61 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 61 insertions(+)
 create mode 100644 examples/snap/in.grid.pair

diff --git a/examples/snap/in.grid.pair b/examples/snap/in.grid.pair
new file mode 100644
index 0000000000..ee40984ce6
--- /dev/null
+++ b/examples/snap/in.grid.pair
@@ -0,0 +1,61 @@
+# Demonstrate bispectrum computes
+
+# CORRECTNESS: thermo output for c_mygrid[*][1] and c_mygrid[*][8] should
+# match the values in dump_b: 108.173 3.21778 0.712238 7.06634 1.04273 
+  
+# Initialize simulation
+
+variable nsteps index 0
+variable nrep index 3
+variable a index 3.316
+variable ngrid index 2
+
+units		metal
+
+atom_modify map yes
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice		custom $a &
+		a1 1 0 0 &
+		a2 0 1 0  &
+		a3 0 0 1 &
+		basis 0 0 0 &
+		basis 0.5 0.5 0.5 &
+#		origin 0.25 0.25 0.25
+#		origin 0.25e-3 0.25e-3 0.25e-3
+
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	1 box
+create_atoms	1 box
+
+mass 1 180.88
+
+write_dump all custom test.dump id type x y z
+
+# define grid compute and atom compute
+
+group 		snapgroup type 1
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quad equal 0
+variable 	switch equal 1
+
+pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+pair_coeff * *
+
+run 0

From e698d295fc6fd6afdeca34ee2709342b1427f6d7 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 3 Oct 2021 18:35:54 -0600
Subject: [PATCH 045/585] Fixed some parsing errors, more waiting

---
 src/ML-SNAP/pair_sna_grid.cpp | 120 ++++++++++++++++++++++++++++++++++
 src/ML-SNAP/pair_sna_grid.h   |   1 +
 src/pair_grid.cpp             |   7 +-
 3 files changed, 123 insertions(+), 5 deletions(-)

diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
index 605e05ebf9..f2176b7520 100644
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -167,6 +167,126 @@ void PairSNAGrid::compute(int eflag, int vflag)
 }
 
 
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairSNAGrid::settings(int narg, char ** arg)
+{
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+
+  // call base class first
+
+  PairGrid::settings(narg, arg);
+    
+  // skip over arguments used by base class
+  // so that argument positions are identical to
+  // regular per-atom compute
+  
+  arg += nargbase;
+  narg -= nargbase;
+
+  int ntypes = atom->ntypes;
+  int nargmin = 3+2*ntypes;
+
+  if (narg < nargmin) error->all(FLERR,"Illegal pair sna/grid command");
+
+  // default values
+
+  rmin0 = 0.0;
+  switchflag = 1;
+  bzeroflag = 1;
+  quadraticflag = 0;
+  chemflag = 0;
+  bnormflag = 0;
+  wselfallflag = 0;
+  nelements = 1;
+  
+  // process required arguments
+
+  memory->create(radelem,ntypes+1,"sna/grid/local:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem,ntypes+1,"sna/grid/local:wjelem");
+
+  rcutfac = atof(arg[0]);
+  rfac0 = atof(arg[1]);
+  twojmax = atoi(arg[2]);
+
+  for(int i = 0; i < ntypes; i++)
+    radelem[i+1] = atof(arg[3+i]);
+  for(int i = 0; i < ntypes; i++)
+    wjelem[i+1] = atof(arg[3+ntypes+i]);
+
+  // construct cutsq
+
+  double cut;
+  cutmax = 0.0;
+  memory->create(cutsq,ntypes+1,ntypes+1,"sna/grid/local:cutsq");
+  for(int i = 1; i <= ntypes; i++) {
+    cut = 2.0*radelem[i]*rcutfac;
+    if (cut > cutmax) cutmax = cut;
+    cutsq[i][i] = cut*cut;
+    for(int j = i+1; j <= ntypes; j++) {
+      cut = (radelem[i]+radelem[j])*rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    }
+  }
+
+  // process optional args
+
+  int iarg = nargmin;
+
+  while (iarg < narg) {
+    printf("%d %d %d %s\n",iarg,narg,nargbase,arg[iarg]);
+    if (strcmp(arg[iarg],"rmin0") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal pair sna/grid command");
+      rmin0 = atof(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"switchflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal pair sna/grid command");
+      switchflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal pair sna/grid command");
+      bzeroflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal pair sna/grid command");
+      quadraticflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"chem") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal pair sna/grid command");
+      chemflag = 1;
+      memory->create(map,ntypes+1,"compute_sna_grid_local:map");
+      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      for (int i = 0; i < ntypes; i++) {
+        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
+        if (jelem < 0 || jelem >= nelements)
+          error->all(FLERR,"Illegal pair sna/grid command");
+        map[i+1] = jelem;
+      }
+      iarg += 2+ntypes;
+    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal pair sna/grid command");
+      bnormflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal pair sna/grid command");
+      wselfallflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else error->all(FLERR,"Illegal pair sna/grid command");
+
+  }
+
+}
+  
 /* ----------------------------------------------------------------------
    memory usage
 ------------------------------------------------------------------------- */
diff --git a/src/ML-SNAP/pair_sna_grid.h b/src/ML-SNAP/pair_sna_grid.h
index d94032e58c..30b6aa8f92 100644
--- a/src/ML-SNAP/pair_sna_grid.h
+++ b/src/ML-SNAP/pair_sna_grid.h
@@ -31,6 +31,7 @@ class PairSNAGrid : public PairGrid {
 
   void init();
   void init_list(int, class NeighList *);
+  void settings(int, char **);
   void compute(int, int);
   double memory_usage();
 
diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp
index 2d4abb7388..56478ad21f 100644
--- a/src/pair_grid.cpp
+++ b/src/pair_grid.cpp
@@ -275,9 +275,8 @@ void PairGrid::allocate()
 
 void PairGrid::settings(int narg, char ** arg)
 {
-  if (narg < 6) error->all(FLERR,"Illegal pair style command");
-
-  int iarg0 = 3;
+  if (narg < 4) error->all(FLERR,"Illegal pair style command");
+  int iarg0 = 0;
   int iarg = iarg0;
   if (strcmp(arg[iarg],"grid") == 0) {
     if (iarg+4 > narg) error->all(FLERR,"Illegal pair grid command");
@@ -288,9 +287,7 @@ void PairGrid::settings(int narg, char ** arg)
       error->all(FLERR,"All grid/local dimensions must be positive");
     iarg += 4;
   } else error->all(FLERR,"Illegal pair grid command");
-
   nargbase = iarg - iarg0;
-  
 }
 
 /* ----------------------------------------------------------------------

From a2f62ae2dbb609fc7d768421113cb697c1d75ac9 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 19 Oct 2021 16:10:51 -0600
Subject: [PATCH 046/585] angles issue with angle vs anglep

---
 src/AMOEBA/angle_amoeba.cpp | 19 ++++++-------------
 tools/tinker2lmp.py         | 18 ------------------
 2 files changed, 6 insertions(+), 31 deletions(-)

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 4476615a50..6faf2edbdd 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -79,6 +79,8 @@ void AngleAmoeba::compute(int eflag, int vflag)
   double **x = atom->x;
   double **f = atom->f;
   int **anglelist = neighbor->anglelist;
+  int **nspecial = atom->nspecial;
+
   int nanglelist = neighbor->nanglelist;
   int nlocal = atom->nlocal;
   int newton_bond = force->newton_bond;
@@ -90,11 +92,11 @@ void AngleAmoeba::compute(int eflag, int vflag)
     type = anglelist[n][3];
 
     // tflag = 0 for "angle", 1 for "anglep" in Tinker PRM file
-    // atom 2 must have 3 bond partners to invoke "anglep" option
+    // atom 2 must have 3 bond partners to invoke anglep() variant
 
     tflag = pflag[type];
 
-    if (tflag && atom->num_bond[i2] == 3) {
+    if (tflag && nspecial[i2][0] == 3) {
       anglep(i1,i2,i3,type,eflag);
       continue;
     }
@@ -203,7 +205,7 @@ void AngleAmoeba::anglep(int i1, int i2, int i3, int type, int eflag)
 
   double **x = atom->x;
   double **f = atom->f;
-  tagint **bond_atom = atom->bond_atom;
+  tagint **special = atom->special;
   int nlocal = atom->nlocal;
   int newton_bond = force->newton_bond;
 
@@ -213,7 +215,7 @@ void AngleAmoeba::anglep(int i1, int i2, int i3, int type, int eflag)
   i3tag = atom->tag[i3];
 
   for (int ibond = 0; ibond < 3; ibond++) {
-    i4tag = bond_atom[i2][ibond];
+    i4tag = special[i2][ibond];
     if (i4tag != i1tag && i4tag != i3tag) break;
   }
 
@@ -290,15 +292,6 @@ void AngleAmoeba::anglep(int i1, int i2, int i3, int type, int eflag)
   if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
                k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
 
-  /*
-  printf("ANGLEP: %d %d %d %d: eng %g\n",
-         atom->tag[i1],
-         atom->tag[i2],
-         atom->tag[i3],
-         atom->tag[i4],
-         eangle);
-  */
-
   // chain rule terms for first derivative components
 
   terma = -deddt / (rap2*rm);
diff --git a/tools/tinker2lmp.py b/tools/tinker2lmp.py
index 9b4aec3a5f..4d272c3fa9 100644
--- a/tools/tinker2lmp.py
+++ b/tools/tinker2lmp.py
@@ -580,9 +580,6 @@ atype = []
 aparams = []
 baparams = []
 
-#DEBUG
-opcount = 0
-
 for atom1,atom2,atom3 in alist:
   type1 = type[atom1-1]
   type2 = type[atom2-1]
@@ -609,9 +606,6 @@ for atom1,atom2,atom3 in alist:
     #     option 2 if one of 2 additional bonds is to an H atom
     #     option 3 if both of 2 additional bonds is to an H atom
 
-    # DEBUG
-    debugflag = 0
-    
     if len(params[3]) == 1:
       which = 1
       
@@ -638,10 +632,6 @@ for atom1,atom2,atom3 in alist:
       print "  Nbonds and hydrogen count:",nbonds,hcount
       print "  which:",which,m
 
-      # DEBUG
-      debugflag = 1
-      opcount += 1
-      
     elif len(params[3]) == 3:
       nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
       
@@ -668,24 +658,16 @@ for atom1,atom2,atom3 in alist:
       print "  Nbonds and hydrogen count:",nbonds,hcount
       print "  which:",which,m
 
-      # DEBUG
-      debugflag = 1
-      opcount += 1
-
   else:
     print "Angle not found",atom1,atom2,atom3,c1,c2,c3
     sys.exit()
     
   if not flags[m]:
     pflag,v1,v2,v3,v4,v5,v6 = params[3][which-1]
-    # DEBUG single line
-    if debugflag: pflag = 2
     aparams.append((pflag,v1,v2,v3,v4,v5,v6))
     flags[m] = len(aparams)
   atype.append(flags[m])
 
-print "OPTION angles",opcount
-
   # NOTE: baparams may need to be flipped if match is 3,2,1 instead of 1,2,3
   
   # NOTE: mismatch between angle and bondangle params may not be handled right

From 657fcfa30df384e537c64100e5e882e110dfe15f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 19 Oct 2021 17:29:53 -0600
Subject: [PATCH 047/585] added support for dihedral (torsion) calcs

---
 examples/amoeba/data.ubiquitin | 3518 +++++++++++++++++++++++++++++++-
 examples/amoeba/in.ubiquitin   |    2 +-
 tools/tinker2lmp.py            |   56 +-
 3 files changed, 3538 insertions(+), 38 deletions(-)

diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index d784798328..49dd8b1a70 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -3,9 +3,11 @@ LAMMPS data file created from Tinker ubiquitin2.xyz and amoeba_ubiquitin2.prm fi
 9737 atoms
 6908 bonds
 5094 angles
+3297 dihedrals
 6 atom types
 48 bond types
 111 angle types
+189 dihedral types
 0 54.99 xlo xhi
 0 41.91 ylo yhi
 0 41.91 zlo zhi
@@ -21767,6 +21769,3306 @@ Angles
 5093 111 9733 9732 9734
 5094 111 9736 9735 9737
 
+Dihedrals
+
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+3258 159 1202 1203 1204 1205
+3259 159 1202 1203 1204 1206
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+3262 160 1203 1204 1205 1214
+3263 160 1203 1204 1205 1215
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+3270 87 1196 1218 1219 1220
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+3282 185 1219 1220 1225 1226
+3283 96 1219 1220 1225 1229
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+3289 187 1229 1225 1226 1227
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+3294 189 1230 1226 1227 1228
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+3296 189 1231 1226 1227 1228
+3297 189 1231 1226 1227 1232
+
 Bond Coeffs
 
 1 1.448 381.3 -972.315 1446.3185625
@@ -21831,14 +25133,14 @@ Angle Coeffs
 9 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
 10 1 113.4 70.0 -56.1498639228 12.868600892 -9.21645649191 16.5962989988
 11 1 124.2 77.0 -61.7648503151 14.1554609813 -10.1381021411 18.2559288987
-12 2 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
+12 0 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
 13 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
 14 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
 15 0 107.8 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
-16 2 110.1 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
-17 2 110.8 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
+16 0 110.1 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
+17 0 110.8 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
 18 0 95.9 60.4 -48.4493111563 11.1037641983 -7.95248531587 14.3202351361
-19 2 108.0 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
+19 0 108.0 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
 20 1 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
 21 1 121.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
 22 1 117.0 32.0 -25.6685092219 5.88278897922 -4.21323725344 7.5868795423
@@ -21853,23 +25155,23 @@ Angle Coeffs
 31 0 111.3 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
 32 0 110.6 58.0 -46.5241729646 10.6625550248 -7.63649252187 13.7512191704
 33 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-34 2 110.2 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-35 2 110.2 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
+34 0 110.2 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
+35 0 110.2 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
 36 0 110.6 38.9 -31.2032815228 7.15126535287 -5.12171653622 9.22280044361
-37 2 109.3 39.6 -31.7647801621 7.27995136179 -5.21388110114 9.3887634336
+37 0 109.3 39.6 -31.7647801621 7.27995136179 -5.21388110114 9.3887634336
 38 1 122.3 33.8 -27.1123628656 6.2136958593 -4.45023184895 8.01364151656
 39 1 121.7 54.7 -43.8771079511 10.0558924114 -7.2020024301 12.9688222176
-40 2 120.0 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
-41 2 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
+40 1 120.0 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
+41 0 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
 42 0 109.5 56.1 -45.0001052296 10.3132644292 -7.38633155994 13.3007481976
 43 0 109.3 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
 44 0 110.9 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
 45 0 107.0 43.5 -34.8931297235 7.99691626863 -5.7273693914 10.3134143778
 46 0 107.5 59.7 -47.887812517 10.9750781894 -7.86032075095 14.1542721461
 47 0 107.5 59.7 -47.887812517 10.9750781894 -7.86032075095 14.1542721461
-48 2 110.0 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
+48 0 110.0 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
 49 0 106.8 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-50 2 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
+50 0 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
 51 1 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
 52 1 117.0 32.0 -25.6685092219 5.88278897922 -4.21323725344 7.5868795423
 53 0 109.8 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
@@ -21902,7 +25204,7 @@ Angle Coeffs
 80 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
 81 0 107.8 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
 82 0 107.5 59.7 -47.887812517 10.9750781894 -7.86032075095 14.1542721461
-83 2 108.9 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
+83 0 108.9 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
 84 0 106.8 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
 85 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
 86 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
@@ -21932,6 +25234,198 @@ Angle Coeffs
 110 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
 111 0 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
 
+Dihedral Coeffs
+
+1 3 0.6195 1 0.0 -0.2025 2 180.0 0.0175 3 0.0
+2 3 0.0 1 0.0 -0.0405 2 180.0 0.185 3 0.0
+3 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+4 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+5 3 -0.1985 1 0.0 1.098 2 180.0 -0.1855 3 0.0
+6 3 0.061 1 0.0 0.0455 2 180.0 0.012 3 0.0
+7 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+8 3 1.2615 1 0.0 0.4655 2 180.0 -0.205 3 0.0
+9 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+10 3 0.0 1 0.0 0.0 2 180.0 0.1175 3 0.0
+11 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
+12 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+13 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+14 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+15 3 0.2235 1 0.0 0.8535 2 180.0 -0.671 3 0.0
+16 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+17 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
+18 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+19 3 0.0 1 0.0 0.5 2 180.0 -0.275 3 0.0
+20 3 0.125 1 0.0 0.08 2 180.0 -0.9025 3 0.0
+21 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+22 3 0.0 1 0.0 0.0 2 180.0 0.2375 3 0.0
+23 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+24 3 -0.5305 1 0.0 0.066 2 180.0 0.165 3 0.0
+25 3 0.0 1 0.0 0.0 2 180.0 0.33 3 0.0
+26 3 0.397 1 0.0 -0.3195 2 180.0 0.36 3 0.0
+27 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+28 3 0.9995 1 0.0 0.0105 2 180.0 0.0 3 0.0
+29 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+30 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+31 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+32 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+33 3 -0.844 1 0.0 2.1245 2 180.0 0.0 3 0.0
+34 3 0.185 1 0.0 0.297 2 180.0 -0.113 3 0.0
+35 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+36 3 -0.1285 1 0.0 -0.11 2 180.0 0.0 3 0.0
+37 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+38 3 0.227 1 0.0 0.04 2 180.0 -0.155 3 0.0
+39 3 -0.2375 1 0.0 0.3875 2 180.0 0.021 3 0.0
+40 3 -0.077 1 0.0 0.022 2 180.0 -0.043 3 0.0
+41 3 0.0 1 0.0 0.0 2 180.0 0.115 3 0.0
+42 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
+43 3 0.9995 1 0.0 0.0105 2 180.0 0.0 3 0.0
+44 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+45 3 0.387 1 0.0 -0.843 2 180.0 0.0 3 0.0
+46 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+47 3 0.6715 1 0.0 0.0675 2 180.0 0.0 3 0.0
+48 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+49 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+50 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+51 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+52 3 0.2235 1 0.0 0.8535 2 180.0 -0.671 3 0.0
+53 3 0.428 1 0.0 0.4205 2 180.0 -0.187 3 0.0
+54 3 0.0 1 0.0 0.0 2 180.0 0.0455 3 0.0
+55 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+56 3 -0.3155 1 0.0 0.5335 2 180.0 -0.3515 3 0.0
+57 3 -1.142 1 0.0 0.67 2 180.0 0.0 3 0.0
+58 3 -1.6145 1 0.0 0.294 2 180.0 0.0 3 0.0
+59 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+60 3 -0.2475 1 0.0 0.36 2 180.0 -0.242 3 0.0
+61 3 0.0 1 0.0 0.0 2 180.0 -0.045 3 0.0
+62 3 -0.305 1 0.0 2.106 2 180.0 0.0 3 0.0
+63 3 0.0 1 0.0 2.052 2 180.0 0.0 3 0.0
+64 3 -0.335 1 0.0 2.002 2 180.0 0.0 3 0.0
+65 3 0.275 1 0.0 2.267 2 180.0 -0.275 3 0.0
+66 3 0.0 1 0.0 2.036 2 180.0 0.0 3 0.0
+67 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
+68 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+69 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
+70 3 0.0 1 0.0 0.032 2 180.0 0.3025 3 0.0
+71 3 0.0 1 0.0 0.0 2 180.0 0.187 3 0.0
+72 3 0.0 1 0.0 0.0 2 180.0 -0.055 3 0.0
+73 3 0.0 1 0.0 -0.0405 2 180.0 0.185 3 0.0
+74 3 -0.547 1 0.0 0.3105 2 180.0 0.009 3 0.0
+75 3 -0.269 1 0.0 0.3515 2 180.0 -0.083 3 0.0
+76 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+77 3 -0.686 1 0.0 0.116 2 180.0 0.2 3 0.0
+78 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+79 3 -0.686 1 0.0 0.116 2 180.0 0.2 3 0.0
+80 3 0.0 1 0.0 0.0 2 180.0 0.133 3 0.0
+81 3 -0.4495 1 0.0 0.539 2 180.0 -0.1705 3 0.0
+82 3 0.574 1 0.0 -0.1445 2 180.0 -0.2785 3 0.0
+83 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+84 3 -0.3155 1 0.0 0.5335 2 180.0 -0.3515 3 0.0
+85 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+86 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+87 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+88 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+89 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+90 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+91 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+92 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+93 3 0.0 1 0.0 0.0 2 180.0 0.1175 3 0.0
+94 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
+95 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+96 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
+97 3 -2.1285 1 0.0 -0.11 2 180.0 0.0 3 0.0
+98 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+99 3 0.0 1 0.0 0.05 2 180.0 0.0 3 0.0
+100 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+101 3 -0.902 1 0.0 1.806 2 180.0 -0.098 3 0.0
+102 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
+103 3 0.1775 1 0.0 0.739 2 180.0 -0.448 3 0.0
+104 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+105 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+106 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+107 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+108 3 -0.12 1 0.0 -1.543 2 180.0 -0.9145 3 0.0
+109 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+110 3 1.5445 1 0.0 2.688 2 180.0 -0.9145 3 0.0
+111 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
+112 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+113 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
+114 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+115 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+116 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+117 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
+118 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+119 3 -1.059 1 0.0 0.5865 2 180.0 0.0 3 0.0
+120 3 -0.1005 1 0.0 0.3435 2 180.0 0.0 3 0.0
+121 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+122 3 -0.464 1 0.0 0.5135 2 180.0 0.0 3 0.0
+123 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+124 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+125 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+126 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+127 3 1.1125 1 0.0 -0.626 2 180.0 -0.5335 3 0.0
+128 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
+129 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+130 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+131 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+132 3 -0.1005 1 0.0 0.3435 2 180.0 0.0 3 0.0
+133 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+134 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+135 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+136 3 0.096 1 0.0 -0.0575 2 180.0 -0.1545 3 0.0
+137 3 -0.832 1 0.0 -0.2655 2 180.0 0.0 3 0.0
+138 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+139 3 0.635 1 0.0 -0.5115 2 180.0 -0.3635 3 0.0
+140 3 0.0 1 0.0 0.0 2 180.0 0.137 3 0.0
+141 3 0.0825 1 0.0 0.7 2 180.0 0.0 3 0.0
+142 3 -0.589 1 0.0 0.5275 2 180.0 0.0 3 0.0
+143 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+144 3 0.0 1 0.0 0.5195 2 180.0 0.0 3 0.0
+145 3 -0.254 1 0.0 -0.1065 2 180.0 -0.1685 3 0.0
+146 3 -1.5315 1 0.0 -0.476 2 180.0 0.199 3 0.0
+147 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+148 3 0.5455 1 0.0 0.224 2 180.0 0.298 3 0.0
+149 3 0.1405 1 0.0 0.332 2 180.0 -0.4235 3 0.0
+150 3 0.1775 1 0.0 0.739 2 180.0 -0.448 3 0.0
+151 3 -1.059 1 0.0 0.5865 2 180.0 0.0 3 0.0
+152 3 1.1125 1 0.0 -0.626 2 180.0 -0.5335 3 0.0
+153 3 -0.2675 1 0.0 -0.055 2 180.0 -0.0365 3 0.0
+154 3 0.0 1 0.0 0.0 2 180.0 0.187 3 0.0
+155 3 0.491 1 0.0 0.497 2 180.0 0.085 3 0.0
+156 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+157 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+158 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+159 3 0.0 1 0.0 2.25 2 180.0 0.0 3 0.0
+160 3 0.0 1 0.0 2.0 2 180.0 0.0 3 0.0
+161 3 0.0 1 0.0 2.235 2 180.0 0.0 3 0.0
+162 3 0.0 1 0.0 2.235 2 180.0 0.0 3 0.0
+163 3 0.0 1 0.0 1.0405 2 180.0 0.0 3 0.0
+164 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+165 3 0.0695 1 0.0 -0.407 2 180.0 0.0 3 0.0
+166 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+167 3 -0.9105 1 0.0 -1.2185 2 180.0 1.0295 3 0.0
+168 3 0.547 1 0.0 -0.08 2 180.0 0.2515 3 0.0
+169 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+170 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+171 3 0.0 1 0.0 2.106 2 180.0 0.0 3 0.0
+172 3 0.0 1 0.0 2.052 2 180.0 0.0 3 0.0
+173 3 0.0 1 0.0 2.106 2 180.0 0.0 3 0.0
+174 3 0.0 1 0.0 2.051 2 180.0 0.0 3 0.0
+175 3 0.45 1 0.0 4.0 2 180.0 0.0 3 0.0
+176 3 0.3775 1 0.0 1.5 2 180.0 0.0 3 0.0
+177 3 0.0 1 0.0 3.0 2 180.0 0.0 3 0.0
+178 3 -1.575 1 0.0 1.5 2 180.0 0.0 3 0.0
+179 3 0.0 1 0.0 4.0 2 180.0 0.0 3 0.0
+180 3 0.0 1 0.0 1.5 2 180.0 0.0 3 0.0
+181 3 -1.372 1 0.0 1.5 2 180.0 0.0 3 0.0
+182 3 -0.265 1 0.0 1.5 2 180.0 0.0 3 0.0
+183 3 0.0 1 0.0 1.5 2 180.0 0.0 3 0.0
+184 3 -0.265 1 0.0 1.5 2 180.0 0.0 3 0.0
+185 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+186 3 -0.428 1 0.0 0.024 2 180.0 -0.921 3 0.0
+187 3 0.0 1 0.0 4.0 2 180.0 0.0 3 0.0
+188 3 -0.0295 1 0.0 0.95 2 180.0 -0.0225 3 0.0
+189 3 -0.077 1 0.0 0.022 2 180.0 -0.043 3 0.0
+
 Tinker Types
 
 1 234
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 60c1b79054..84627a2941 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -7,7 +7,7 @@ atom_style amoeba
 
 bond_style      class2
 angle_style     amoeba
-dihedral_style  none
+dihedral_style  fourier
 
 # per-atom properties required by AMOEBA or HIPPO
 
diff --git a/tools/tinker2lmp.py b/tools/tinker2lmp.py
index 4d272c3fa9..a78d0d263c 100644
--- a/tools/tinker2lmp.py
+++ b/tools/tinker2lmp.py
@@ -294,18 +294,28 @@ class PRMfile:
           class2 = int(words[2])
           class3 = int(words[3])
           class4 = int(words[4])
-          value1 = words[5]
-          value2 = words[6]
-          value3 = words[7]
-          value4 = words[8]
-          value5 = words[9]
-          value6 = words[10]
-          value7 = words[11]
-          value8 = words[12]
-          value9 = words[13]
-          params.append((class1,class2,class3,class4,
-                         value1,value2,value3,value4,value5,
-                         value6,value7,value8,value9))
+          
+          if len(words) <= 5:
+            print "Torsion has no params",class1,class2,class3,class4
+            sys.exit()
+          if (len(words)-5) % 3: 
+            print "Torsion does not have triplets of params", \
+              class1,class2,class3,class4
+            sys.exit()
+
+          mfourier = (len(words)-5) / 3
+          oneparams = [class1,class2,class3,class4,mfourier]
+
+          for iset in range(mfourier):
+            value1 = float(words[5 + iset*3 + 0])
+            value2 = float(words[5 + iset*3 + 1])
+            value3 = int(words[5 + iset*3 + 2])
+            lmp1 = value1/2.0
+            lmp2 = value3
+            lmp3 = value2
+            oneparams += [lmp1,lmp2,lmp3]
+            
+          params.append(oneparams)
       iline += 1
     return params
     
@@ -493,13 +503,14 @@ for atom2 in id:
 # generate topology via triple loop over neighbors of dihedral atom2
 #   double loop over bonds of atom2
 #   additional loop over bonds of atom3
-# avoid double counting by requiring atom1 < atom3
+# avoid double counting the reverse dihedral by use of ddict dictionary
 
 id = xyz.id
 type = xyz.type
 bonds = xyz.bonds
 
 dlist = []
+ddict = {}
 
 for atom2 in id:
   for atom1 in bonds[atom2-1]:
@@ -507,8 +518,9 @@ for atom2 in id:
       if atom3 == atom1: continue
       for atom4 in bonds[atom3-1]:
         if atom4 == atom2 or atom4 == atom1: continue
-        if atom1 < atom3:
-          dlist.append((atom1,atom2,atom3,atom4))
+        if (atom4,atom3,atom2,atom1) in ddict: continue
+        dlist.append((atom1,atom2,atom3,atom4))
+        ddict[(atom1,atom2,atom3,atom4)] = 1
 
 # ----------------------------------------
 # create lists of bond/angle/dihedral types
@@ -651,13 +663,6 @@ for atom1,atom2,atom3 in alist:
         which = 3
         m += 2
 
-      print "4-bond angle"
-      print "  angle atom IDs:",atom1,atom2,atom3
-      print "  angle atom classes:",c1,c2,c3
-      print "  Tinker FF file param options:",len(params[3])
-      print "  Nbonds and hydrogen count:",nbonds,hcount
-      print "  which:",which,m
-
   else:
     print "Angle not found",atom1,atom2,atom3,c1,c2,c3
     sys.exit()
@@ -724,8 +729,8 @@ for atom1,atom2,atom3,atom4 in dlist:
     sys.exit()
 
   if not flags[m]:
-    v1,v2,v3,v4,v5,v6,v7,v8,v9 = params[4:]
-    dparams.append((v1,v2,v3,v4,v5,v6,v7,v8,v9))
+    oneparams = params[4:]
+    dparams.append(oneparams)
     flags[m] = len(dparams)
   dtype.append(flags[m])
 
@@ -869,7 +874,8 @@ if ndihedrals:
   
   lines = []
   for i,one in enumerate(dparams):
-    line = "%d %s" % (i+1,' '.join(one))
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
     lines.append(line+'\n')
   d.sections["Dihedral Coeffs"] = lines
 

From 1450af8ba19991984c682ffb52fa253f5c30d06c Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 22 Oct 2021 17:01:20 -0600
Subject: [PATCH 048/585] Latest version of PairGrid

---
 src/ML-SNAP/pair_sna_grid.cpp |  8 ++++----
 src/ML-SNAP/pair_sna_grid.h   |  1 -
 src/pair_grid.cpp             | 11 +++++++----
 src/pair_grid.h               |  2 +-
 src/verlet.cpp                |  6 ++++++
 5 files changed, 18 insertions(+), 10 deletions(-)

diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
index f2176b7520..3bfdcb7e12 100644
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -205,8 +205,8 @@ void PairSNAGrid::settings(int narg, char ** arg)
   
   // process required arguments
 
-  memory->create(radelem,ntypes+1,"sna/grid/local:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem,ntypes+1,"sna/grid/local:wjelem");
+  memory->create(radelem,ntypes+1,"pair:sna/grid:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem,ntypes+1,"pair:sna/grid:wjelem");
 
   rcutfac = atof(arg[0]);
   rfac0 = atof(arg[1]);
@@ -221,7 +221,7 @@ void PairSNAGrid::settings(int narg, char ** arg)
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq,ntypes+1,ntypes+1,"sna/grid/local:cutsq");
+  memory->create(cutsq,ntypes+1,ntypes+1,"pair:sna/grid:cutsq");
   for(int i = 1; i <= ntypes; i++) {
     cut = 2.0*radelem[i]*rcutfac;
     if (cut > cutmax) cutmax = cut;
@@ -262,7 +262,7 @@ void PairSNAGrid::settings(int narg, char ** arg)
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal pair sna/grid command");
       chemflag = 1;
-      memory->create(map,ntypes+1,"compute_sna_grid_local:map");
+      memory->create(map,ntypes+1,"pair:sna/grid:map");
       nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
diff --git a/src/ML-SNAP/pair_sna_grid.h b/src/ML-SNAP/pair_sna_grid.h
index 30b6aa8f92..2216739ce3 100644
--- a/src/ML-SNAP/pair_sna_grid.h
+++ b/src/ML-SNAP/pair_sna_grid.h
@@ -45,7 +45,6 @@ class PairSNAGrid : public PairGrid {
   int *map;    // map types to [0,nelements)
   int nelements, chemflag;
   class SNA *snaptr;
-  double cutmax;
   int quadraticflag;
 };
 
diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp
index 56478ad21f..166d4c258d 100644
--- a/src/pair_grid.cpp
+++ b/src/pair_grid.cpp
@@ -67,6 +67,7 @@ void PairGrid::init()
 
 void PairGrid::setup()
 {
+  printf("Hello, world! C\n");  
   deallocate_grid();
   set_grid_global();
   set_grid_local();
@@ -297,9 +298,11 @@ void PairGrid::settings(int narg, char ** arg)
 void PairGrid::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
-  if (narg != 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg != 2) error->all(FLERR,"Incorrect args for pair coefficients");
+ //  if (narg != 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
 
-  map_element2type(narg-4,arg+4);
+  //  map_element2type(narg-4,arg+4);
+  //  map_element2type(0,nullptr);
 
 }
 
@@ -321,13 +324,13 @@ void PairGrid::init_style()
 }
 
 /* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
+   return maximum force cut off distance
 ------------------------------------------------------------------------- */
 
 double PairGrid::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-  return 0.0;
+  return cutmax;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair_grid.h b/src/pair_grid.h
index 9c40165154..d7aa151633 100644
--- a/src/pair_grid.h
+++ b/src/pair_grid.h
@@ -57,7 +57,7 @@ class PairGrid : public Pair {
   int ndesc;                           // number of descriptors
   int ndesc_base;                      // number of columns used for coords, etc.
   int gridlocal_allocated;             // shows if gridlocal allocated
-  double **beta;                      // betas for all local grid points in list
+  double **beta;                       // betas for all local grid points in list
   int beta_max;                        // length of beta
 
   void allocate();                     // allocate pairstyle arrays
diff --git a/src/verlet.cpp b/src/verlet.cpp
index b9b0b392e1..385b234a29 100644
--- a/src/verlet.cpp
+++ b/src/verlet.cpp
@@ -99,6 +99,8 @@ void Verlet::setup(int flag)
     }
   }
 
+  printf("Hello, world! A\n");
+
   if (lmp->kokkos)
     error->all(FLERR,"KOKKOS package requires run_style verlet/kk");
 
@@ -126,6 +128,8 @@ void Verlet::setup(int flag)
   modify->setup_post_neighbor();
   neighbor->ncalls = 0;
 
+  printf("Hello, world! B\n");
+
   // compute all forces
 
   force->setup();
@@ -133,6 +137,8 @@ void Verlet::setup(int flag)
   force_clear();
   modify->setup_pre_force(vflag);
 
+  printf("Hello, world!\n");
+  
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 

From 6d5506353b83fc369259cc29add6dc6f67d34fca Mon Sep 17 00:00:00 2001
From: LOFT <loft@LOFTadmins-MacBook-Air.local>
Date: Sun, 24 Oct 2021 15:45:24 -0600
Subject: [PATCH 049/585] Eliminated a few mistakes,s till not working

---
 examples/snap/in.grid.pair    |  2 +-
 src/ML-SNAP/pair_sna_grid.cpp | 15 +++++++------
 src/ML-SNAP/pair_sna_grid.h   |  7 ++++--
 src/pair_grid.cpp             | 40 +++++++++++++----------------------
 src/pair_grid.h               |  3 +--
 5 files changed, 31 insertions(+), 36 deletions(-)

diff --git a/examples/snap/in.grid.pair b/examples/snap/in.grid.pair
index ee40984ce6..9d21c1f62c 100644
--- a/examples/snap/in.grid.pair
+++ b/examples/snap/in.grid.pair
@@ -56,6 +56,6 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
 	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
 	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
 	quadraticflag ${quad} switchflag ${switch}
-pair_coeff * *
+pair_coeff * * Al
 
 run 0
diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
index 3bfdcb7e12..7e626edd1a 100644
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -53,14 +53,11 @@ PairSNAGrid::~PairSNAGrid()
 
 /* ---------------------------------------------------------------------- */
 
-void PairSNAGrid::init()
+void PairSNAGrid::init_style()
 {
   if (force->pair == nullptr)
     error->all(FLERR,"Pair sna/grid requires a pair style be defined");
 
-  if (cutmax > force->pair->cutforce)
-    error->all(FLERR,"Pair sna/grid cutoff is longer than pairwise cutoff");
-
   // need an occasional full neighbor list
 
   int irequest = neighbor->request(this,instance_me);
@@ -70,7 +67,13 @@ void PairSNAGrid::init()
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->occasional = 1;
 
+  snaptr = new SNA(lmp, rfac0, twojmax,
+                   rmin0, switchflag, bzeroflag,
+                   chemflag, bnormflag, wselfallflag, nelements);  
+  ndesc = ndesc_base + snaptr->ncoeff;
+  printf("ndesc = %d\n", ndesc);
   snaptr->init();
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -173,8 +176,6 @@ void PairSNAGrid::compute(int eflag, int vflag)
 
 void PairSNAGrid::settings(int narg, char ** arg)
 {
-  double rfac0, rmin0;
-  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   // call base class first
 
@@ -232,6 +233,8 @@ void PairSNAGrid::settings(int narg, char ** arg)
     }
   }
 
+  printf("settings cutmax = %g \n",cutmax);
+  
   // process optional args
 
   int iarg = nargmin;
diff --git a/src/ML-SNAP/pair_sna_grid.h b/src/ML-SNAP/pair_sna_grid.h
index 2216739ce3..929d6db975 100644
--- a/src/ML-SNAP/pair_sna_grid.h
+++ b/src/ML-SNAP/pair_sna_grid.h
@@ -29,7 +29,7 @@ class PairSNAGrid : public PairGrid {
   PairSNAGrid(class LAMMPS *);
   ~PairSNAGrid();
 
-  void init();
+  void init_style();
   void init_list(int, class NeighList *);
   void settings(int, char **);
   void compute(int, int);
@@ -43,9 +43,12 @@ class PairSNAGrid : public PairGrid {
   double *radelem;
   double *wjelem;
   int *map;    // map types to [0,nelements)
-  int nelements, chemflag;
+  int nelements;
   class SNA *snaptr;
   int quadraticflag;
+  int twojmax, switchflag, bzeroflag, bnormflag;
+  int chemflag, wselfallflag;
+  double rfac0, rmin0;
 };
 
 }
diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp
index 166d4c258d..b552b509e5 100644
--- a/src/pair_grid.cpp
+++ b/src/pair_grid.cpp
@@ -59,20 +59,19 @@ PairGrid::~PairGrid()
 
 /* ---------------------------------------------------------------------- */
 
-void PairGrid::init()
-{
-}
-
-/* ---------------------------------------------------------------------- */
-
 void PairGrid::setup()
 {
   printf("Hello, world! C\n");  
   deallocate_grid();
+  printf("Hello, world! D\n");  
   set_grid_global();
+  printf("Hello, world! E\n");  
   set_grid_local();
+  printf("Hello, world! F\n");  
   allocate_grid();
+  printf("Hello, world! G\n");  
   assign_coords();
+  printf("Hello, world! H\n");  
 }
 
 /* ----------------------------------------------------------------------
@@ -96,6 +95,7 @@ void PairGrid::allocate_grid()
 {
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
+    printf("ngridlocal = %d ndesc = %d\n",ngridlocal, ndesc);
     memory->create4d_offset(gridlocal,ndesc,nzlo,nzhi,nylo,nyhi,
 			    nxlo,nxhi,"pair/grid:gridlocal");
     memory->create(alocal, ngridlocal, ndesc, "pair/grid:alocal");
@@ -209,6 +209,7 @@ void PairGrid::set_grid_local()
 
 void PairGrid::assign_coords()
 {
+  printf("nxhi/lo = %d %d nyhi/lo = %d %d  nzhi/lo = %d %d\n",nxlo,nxhi,nylo,nyhi,nzlo,nzhi);
   int igrid = 0;
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
@@ -266,6 +267,10 @@ void PairGrid::allocate()
   allocated = 1;
   int n = atom->ntypes;
   memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
   map = new int[n+1];
 }
@@ -298,38 +303,23 @@ void PairGrid::settings(int narg, char ** arg)
 void PairGrid::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
-  if (narg != 2) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg < 2) error->all(FLERR,"Incorrect args for pair coefficients");
  //  if (narg != 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
 
-  //  map_element2type(narg-4,arg+4);
+  map_element2type(narg-2,arg+2);
   //  map_element2type(0,nullptr);
 
 }
 
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairGrid::init_style()
-{
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style grid requires newton pair on");
-
-  // no neighbor list
-
-  // int irequest = neighbor->request(this,instance_me);
-  // neighbor->requests[irequest]->half = 0;
-  // neighbor->requests[irequest]->full = 1;
-
-}
-
 /* ----------------------------------------------------------------------
    return maximum force cut off distance
 ------------------------------------------------------------------------- */
 
 double PairGrid::init_one(int i, int j)
 {
+  printf("i = %d j = %d setflag = %d\n", i, j, setflag[i][j]);
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  printf("PairGrid cutmax = %g\n",cutmax);
   return cutmax;
 }
 
diff --git a/src/pair_grid.h b/src/pair_grid.h
index d7aa151633..97799a5c30 100644
--- a/src/pair_grid.h
+++ b/src/pair_grid.h
@@ -28,7 +28,7 @@ class PairGrid : public Pair {
  public:
   PairGrid(class LAMMPS *);
   virtual ~PairGrid();
-  void init();
+  virtual void init_style(){};
   void setup();
   virtual void compute(int, int) {
     printf("DANGER! This function should always be overridden by child\n");
@@ -36,7 +36,6 @@ class PairGrid : public Pair {
 
   void settings(int, char **);
   virtual void coeff(int, char **);
-  virtual void init_style();
   virtual double init_one(int, int);
   double memory_usage();
   

From dcf521be53a00542c4e06b17c4114574b245a76e Mon Sep 17 00:00:00 2001
From: LOFT <loft@loftadmins-air.home>
Date: Fri, 29 Oct 2021 06:34:32 -0600
Subject: [PATCH 050/585] Fixed a few more problems, but still no joy

---
 src/ML-SNAP/pair_sna_grid.cpp | 3 ++-
 src/ML-SNAP/pair_sna_grid.h   | 3 ---
 src/pair_grid.cpp             | 6 +++---
 3 files changed, 5 insertions(+), 7 deletions(-)

diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
index 7e626edd1a..dc3de8e941 100644
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -34,9 +34,10 @@
 using namespace LAMMPS_NS;
 
 PairSNAGrid::PairSNAGrid(LAMMPS *lmp) :
-  PairGrid(lmp), cutsq(nullptr),
+  PairGrid(lmp),
   radelem(nullptr), wjelem(nullptr)
 {
+  snaptr = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/ML-SNAP/pair_sna_grid.h b/src/ML-SNAP/pair_sna_grid.h
index 929d6db975..9ae0eece79 100644
--- a/src/ML-SNAP/pair_sna_grid.h
+++ b/src/ML-SNAP/pair_sna_grid.h
@@ -37,13 +37,10 @@ class PairSNAGrid : public PairGrid {
 
  private:
   int ncoeff;
-  double **cutsq;
   class NeighList *list;
   double rcutfac;
   double *radelem;
   double *wjelem;
-  int *map;    // map types to [0,nelements)
-  int nelements;
   class SNA *snaptr;
   int quadraticflag;
   int twojmax, switchflag, bzeroflag, bnormflag;
diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp
index b552b509e5..dd35f75f8c 100644
--- a/src/pair_grid.cpp
+++ b/src/pair_grid.cpp
@@ -36,7 +36,6 @@ PairGrid::PairGrid(LAMMPS *lmp) :
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
 
-
   ndesc = 0;
   ngridlocal = 0;
 
@@ -62,7 +61,7 @@ PairGrid::~PairGrid()
 void PairGrid::setup()
 {
   printf("Hello, world! C\n");  
-  deallocate_grid();
+  //  deallocate_grid();
   printf("Hello, world! D\n");  
   set_grid_global();
   printf("Hello, world! E\n");  
@@ -70,7 +69,7 @@ void PairGrid::setup()
   printf("Hello, world! F\n");  
   allocate_grid();
   printf("Hello, world! G\n");  
-  assign_coords();
+  //  assign_coords();
   printf("Hello, world! H\n");  
 }
 
@@ -273,6 +272,7 @@ void PairGrid::allocate()
 
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
   map = new int[n+1];
+  printf("Allocated!\n");
 }
 
 /* ----------------------------------------------------------------------

From 591af3f5602c8e63707f446d8727cf9931755ef8 Mon Sep 17 00:00:00 2001
From: LOFT <loft@loftadmins-air.home>
Date: Fri, 29 Oct 2021 07:49:15 -0600
Subject: [PATCH 051/585] Eliminated obvious but hard to find error in neighbor
 list request

---
 examples/snap/in.grid.pair    | 2 ++
 src/ML-SNAP/pair_sna_grid.cpp | 9 +++------
 src/pair_grid.cpp             | 2 ++
 3 files changed, 7 insertions(+), 6 deletions(-)

diff --git a/examples/snap/in.grid.pair b/examples/snap/in.grid.pair
index 9d21c1f62c..5f70f79d09 100644
--- a/examples/snap/in.grid.pair
+++ b/examples/snap/in.grid.pair
@@ -58,4 +58,6 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
 	quadraticflag ${quad} switchflag ${switch}
 pair_coeff * * Al
 
+neighbor	0.0 nsq
+
 run 0
diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
index dc3de8e941..6dc7bc9173 100644
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -56,17 +56,14 @@ PairSNAGrid::~PairSNAGrid()
 
 void PairSNAGrid::init_style()
 {
-  if (force->pair == nullptr)
-    error->all(FLERR,"Pair sna/grid requires a pair style be defined");
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style sna/grid requires newton pair on");
 
-  // need an occasional full neighbor list
+  // need a full neighbor list
 
   int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->pair = 0;
-  neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
-  neighbor->requests[irequest]->occasional = 1;
 
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp
index dd35f75f8c..f76629717b 100644
--- a/src/pair_grid.cpp
+++ b/src/pair_grid.cpp
@@ -60,6 +60,7 @@ PairGrid::~PairGrid()
 
 void PairGrid::setup()
 {
+  printf("Inside PairGrid::setup()\n");
   printf("Hello, world! C\n");  
   //  deallocate_grid();
   printf("Hello, world! D\n");  
@@ -317,6 +318,7 @@ void PairGrid::coeff(int narg, char **arg)
 
 double PairGrid::init_one(int i, int j)
 {
+  printf("Inside PairGrid::init_one()\n");
   printf("i = %d j = %d setflag = %d\n", i, j, setflag[i][j]);
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
   printf("PairGrid cutmax = %g\n",cutmax);

From 161fdec54057e5000bd8bfdf8493caa9045f673f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 10 Dec 2021 12:52:11 -0700
Subject: [PATCH 052/585] add improper amoeba class

---
 src/AMOEBA/improper_amoeba.cpp | 249 +++++++++++++++++++++++++++++++++
 src/AMOEBA/improper_amoeba.h   |  59 ++++++++
 tools/tinker2lmp.py            | 121 +++++++++++++++-
 3 files changed, 427 insertions(+), 2 deletions(-)
 create mode 100644 src/AMOEBA/improper_amoeba.cpp
 create mode 100644 src/AMOEBA/improper_amoeba.h

diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
new file mode 100644
index 0000000000..d32b23ae2a
--- /dev/null
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -0,0 +1,249 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "improper_amoeba.h"
+
+#include <cmath>
+#include "atom.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "force.h"
+#include "update.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define TOLERANCE 0.05
+#define SMALL     0.001
+
+/* ---------------------------------------------------------------------- */
+
+ImproperAmoeba::ImproperAmoeba(LAMMPS *lmp) : Improper(lmp)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ImproperAmoeba::~ImproperAmoeba()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperAmoeba::compute(int eflag, int vflag)
+{
+  int ia,ib,ic,id,n,type;
+  double xia,yia,zia,xib,yib,zib,xic,yic,zic,xid,yid,zid;
+  double xab,yab,zab,xcb,ycb,zcb,xdb,ydb,zdb,xad,yad,zad,xcd,ycd,zcd;
+  double rad2,rcd2,rdb2,dot,cc,ee;
+  double sine,angle;
+  double eimproper,f1[3],f2[3],f3[3],f4[3];
+
+  eimproper = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **improperlist = neighbor->improperlist;
+  int nimproperlist = neighbor->nimproperlist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < nimproperlist; n++) {
+
+    // in Tinker code, atom1 = D, atom2 = B, atom3 = A, atom4 = C
+    // for Alligner angle:
+    //   atoms A,C,D form a plane, B is out-of-plane
+    //   angle is between plane and the vector from D to B
+
+    id = improperlist[n][0];
+    ib = improperlist[n][1];
+    ia = improperlist[n][2];
+    ic = improperlist[n][3];
+    type = improperlist[n][4];
+
+    // coordinates of the atoms at trigonal center
+
+    xia = x[ia][0];
+    yia = x[ia][1];
+    zia = x[ia][2];
+    xib = x[ib][0];
+    yib = x[ib][1];
+    zib = x[ib][2];
+    xic = x[ic][0];
+    yic = x[ic][1];
+    zic = x[ic][2];
+    xid = x[id][0];
+    yid = x[id][1];
+    zid = x[id][2];
+
+    // compute the out-of-plane bending angle
+
+    xab = xia - xib;
+    yab = yia - yib;
+    zab = zia - zib;
+    xcb = xic - xib;
+    ycb = yic - yib;
+    zcb = zic - zib;
+    xdb = xid - xib;
+    ydb = yid - yib;
+    zdb = zid - zib;
+    xad = xia - xid;
+    yad = yia - yid;
+    zad = zia - zid;
+    xcd = xic - xid;
+    ycd = yic - yid;
+    zcd = zic - zid;
+    
+    // Allinger angle between A-C-D plane and D-B vector for D-B < AC
+      
+    rad2 = xad*xad + yad*yad + zad*zad;
+    rcd2 = xcd*xcd + ycd*ycd + zcd*zcd;
+    dot = xad*xcd + yad*ycd + zad*zcd;
+    cc = rad2*rcd2 - dot*dot;
+
+    // find the out-of-plane angle bending energy
+
+    ee = xdb*(yab*zcb-zab*ycb) + ydb*(zab*xcb-xab*zcb) + zdb*(xab*ycb-yab*xcb);
+    rdb2 = xdb*xdb + ydb*ydb + zdb*zdb;
+    if (rdb2 == 0.0 || cc == 0.0) continue;
+
+    sine = fabs(ee) / sqrt(cc*rdb2);
+    sine = MIN(1.0,sine);
+    angle = asin(sine) * MY_PI/180.0;
+
+    //dt = angle;
+    //dt2 = dt * dt;
+    //dt3 = dt2 * dt;
+    //dt4 = dt2 * dt2;
+    //e = opbunit * force * dt2 * (1.0d0+copb*dt+qopb*dt2+popb*dt3+sopb*dt4);
+    //deddt = opbunit * force * dt * radian * 
+    // (2.0d0 + 3.0d0*copb*dt + 4.0d0*qopb*dt2 + 5.0d0*popb*dt3 + 6.0d0*sopb*dt4);
+    //dedcos = -deddt * sign(1.0d0,ee) / sqrt(cc*rdb2-ee*ee);
+
+    /*
+    // apply force to each of 4 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] += f2[0];
+      f[i2][1] += f2[1];
+      f[i2][2] += f2[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (newton_bond || i4 < nlocal) {
+      f[i4][0] += f4[0];
+      f[i4][1] += f4[1];
+      f[i4][2] += f4[2];
+    }
+
+    if (evflag)
+      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,
+               vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
+    */
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperAmoeba::allocate()
+{
+  allocated = 1;
+  int n = atom->nimpropertypes;
+
+  memory->create(k,n+1,"improper:k");
+
+  memory->create(setflag,n+1,"improper:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+void ImproperAmoeba::coeff(int narg, char **arg)
+{
+  if (narg != 2) error->all(FLERR,"Incorrect args for improper coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  utils::bounds(FLERR,arg[0],1,atom->nimpropertypes,ilo,ihi,error);
+
+  double k_one = utils::numeric(FLERR,arg[1],false,lmp);
+
+  // convert chi from degrees to radians
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = k_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void ImproperAmoeba::write_restart(FILE *fp)
+{
+  fwrite(&k[1],sizeof(double),atom->nimpropertypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void ImproperAmoeba::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error);
+  }
+  MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void ImproperAmoeba::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nimpropertypes; i++)
+    fprintf(fp,"%d %g\n",i,k[i]);
+}
diff --git a/src/AMOEBA/improper_amoeba.h b/src/AMOEBA/improper_amoeba.h
new file mode 100644
index 0000000000..439a6c39fb
--- /dev/null
+++ b/src/AMOEBA/improper_amoeba.h
@@ -0,0 +1,59 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef IMPROPER_CLASS
+// clang-format off
+ImproperStyle(amoeba,ImproperAmoeba);
+// clang-format on
+#else
+
+#ifndef LMP_IMPROPER_AMOEBA_H
+#define LMP_IMPROPER_AMOEBA_H
+
+#include "improper.h"
+
+namespace LAMMPS_NS {
+
+class ImproperAmoeba : public Improper {
+ public:
+  ImproperAmoeba(class LAMMPS *);
+  ~ImproperAmoeba();
+  void compute(int, int);
+  void coeff(int, char **);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+
+ protected:
+  double *k;
+
+  virtual void allocate();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+W: Improper problem: %d %ld %d %d %d %d
+
+Conformation of the 4 listed improper atoms is extreme; you may want
+to check your simulation geometry.
+
+E: Incorrect args for improper coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/tools/tinker2lmp.py b/tools/tinker2lmp.py
index a78d0d263c..63a5b6d154 100644
--- a/tools/tinker2lmp.py
+++ b/tools/tinker2lmp.py
@@ -10,6 +10,8 @@
 #   -nopbc = non-periodic system (default)
 #   -pbc xhi yhi zhi = periodic system from 0 to hi in each dimension (optional)
 
+# Author: Steve Plimpton
+
 import sys,os,math
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
 sys.path.append(path)
@@ -105,6 +107,7 @@ class PRMfile:
     self.angleparams = self.angles()
     self.bondangleparams = self.bondangles()
     self.torsionparams = self.torsions()
+    self.opbendparams = self.opbend()
     self.ntypes = len(self.masses)
 
   def force_field_definition(self):
@@ -280,6 +283,8 @@ class PRMfile:
       iline += 1
     return params
 
+  # Dihedral interactions
+  
   def torsions(self):
     params = []
     iline = self.find_section("Torsional Parameters")
@@ -318,6 +323,28 @@ class PRMfile:
           params.append(oneparams)
       iline += 1
     return params
+
+  # Improper or out-of-plane bend interactions
+  
+  def opbend(self):
+    params = []
+    iline = self.find_section("Out-of-Plane Bend Parameters")
+    if iline < 0: return params
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "opbend":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          class4 = int(words[4])
+          value1 = float(words[5])
+          lmp1 = value1
+          params.append((class1,class2,class3,class4,lmp1))
+      iline += 1
+    return params
     
   def find_section(self,txt):
     txt = "##  %s  ##" % txt
@@ -522,8 +549,30 @@ for atom2 in id:
         dlist.append((atom1,atom2,atom3,atom4))
         ddict[(atom1,atom2,atom3,atom4)] = 1
 
+# create olist = list of out-of-plane impropers
+# generate topology by triple loop over bonds of center atom2
+# atom2 must have 3 or more bonds to be part of an improper
+# avoid double counting by requiring atom3 < atom4
+# this is since in Tinker the final 2 atoms in the improper are interchangeable
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+olist = []
+
+for atom2 in id:
+  if len(bonds[atom2-1]) < 3: continue
+  for atom1 in bonds[atom2-1]:
+    for atom3 in bonds[atom2-1]:
+      for atom4 in bonds[atom2-1]:
+        if atom1 == atom3: continue
+        if atom1 == atom4: continue
+        if atom3 >= atom4: continue
+        olist.append((atom1,atom2,atom3,atom4))
+
 # ----------------------------------------
-# create lists of bond/angle/dihedral types
+# create lists of bond/angle/dihedral/improper types
 # ----------------------------------------
 
 # generate btype = LAMMPS type of each bond
@@ -697,7 +746,7 @@ for atom1,atom2,atom3 in alist:
 # flags[i] = which LAMMPS dihedral type (1-N) the Tinker FF file dihedral I is
 #        0 = none
 # convert prm.torsionparams to a dictionary for efficient searching
-# key = (class1,class2)
+# key = (class1,class2,class3,class4)
 # value = (M,params) where M is index into prm.torsionparams
 
 id = xyz.id
@@ -734,6 +783,54 @@ for atom1,atom2,atom3,atom4 in dlist:
     flags[m] = len(dparams)
   dtype.append(flags[m])
 
+# generate otype = LAMMPS type of each out-of-plane improper
+# generate oparams = LAMMPS params for each improper type
+# flags[i] = which LAMMPS improper type (1-N) the Tinker FF file improper I is
+#        0 = none
+# convert prm.opbendparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.opbendparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+odict = {}
+for m,params in enumerate(prm.opbendparams):
+  odict[(params[0],params[1])] = (m,params)
+
+flags = len(prm.opbendparams)*[0]
+otype = []
+oparams = []
+olist_reduced = []
+
+for atom1,atom2,atom3,atom4 in olist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  type4 = type[atom4-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+  c4 = classes[type4-1]
+
+  # 4-tuple is only an improper if matches an entry in PRM file
+  # olist_reduced = list of just these 4-tuples
+  
+  if (c1,c2) in odict:
+    m,params = odict[(c1,c2)]
+    olist_reduced.append((atom1,atom2,atom3,atom4))
+    
+    if not flags[m]:
+      oneparams = params[4:]
+      oparams.append(oneparams)
+      flags[m] = len(oparams)
+    otype.append(flags[m])
+
+# replace original olist with reduced version
+
+olist = olist_reduced
+    
 # ----------------------------------------
 # assign each atom to a Tinker group
 # NOTE: doing this inside LAMMPS now
@@ -787,6 +884,7 @@ ttype = xyz.type
 nbonds = len(blist)
 nangles = len(alist)
 ndihedrals = len(dlist)
+nimpropers = len(olist)
 
 # data file header values
 
@@ -885,6 +983,23 @@ if ndihedrals:
     lines.append(line+'\n')
   d.sections["Dihedrals"] = lines
 
+if nimpropers:
+  d.headers["impropers"] = len(olist)
+  d.headers["improper types"] = len(oparams)
+  
+  lines = []
+  for i,one in enumerate(oparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["Improper Coeffs"] = lines
+
+  lines = [] 
+  for i,one in enumerate(olist):
+    line = "%d %d %d %d %d %d" % (i+1,otype[i],one[0],one[1],one[2],one[3])
+    lines.append(line+'\n')
+  d.sections["Impropers"] = lines
+
 d.write(datafile)
 
 # print stats to screen
@@ -898,6 +1013,8 @@ print "Nmol =",nmol
 print "Nbonds =",len(blist)
 print "Nangles =",len(alist)
 print "Ndihedrals =",len(dlist)
+print "Nimpropers =",len(olist)
 print "Nbondtypes =",len(bparams)
 print "Nangletypes =",len(aparams)
 print "Ndihedraltypes =",len(dparams)
+print "Nimpropertypes =",len(oparams)

From c69edde55cf3245c9ab30bf455927be94f63b232 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 10 Dec 2021 18:30:44 -0700
Subject: [PATCH 053/585] Eliminated several undefined variables

---
 examples/snap/in.grid.pair    |  8 +++-----
 src/ML-SNAP/pair_sna_grid.cpp | 10 +++++-----
 src/pair_grid.cpp             | 17 ++---------------
 src/verlet.cpp                |  6 ------
 4 files changed, 10 insertions(+), 31 deletions(-)

diff --git a/examples/snap/in.grid.pair b/examples/snap/in.grid.pair
index 5f70f79d09..e2143427e6 100644
--- a/examples/snap/in.grid.pair
+++ b/examples/snap/in.grid.pair
@@ -1,8 +1,5 @@
-# Demonstrate bispectrum computes
+# Demonstrate pair style base on sna/grid
 
-# CORRECTNESS: thermo output for c_mygrid[*][1] and c_mygrid[*][8] should
-# match the values in dump_b: 108.173 3.21778 0.712238 7.06634 1.04273 
-  
 # Initialize simulation
 
 variable nsteps index 0
@@ -58,6 +55,7 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
 	quadraticflag ${quad} switchflag ${switch}
 pair_coeff * * Al
 
+thermo_style    custom step temp epair emol etotal press
 neighbor	0.0 nsq
 
-run 0
+run 10
diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
index 6dc7bc9173..5be3bf98d6 100644
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -68,8 +68,8 @@ void PairSNAGrid::init_style()
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag, nelements);  
-  ndesc = ndesc_base + snaptr->ncoeff;
-  printf("ndesc = %d\n", ndesc);
+  ncoeff = snaptr->ncoeff;
+  ndesc = ndesc_base + ncoeff;
   snaptr->init();
 
 }
@@ -85,6 +85,7 @@ void PairSNAGrid::init_list(int /*id*/, NeighList *ptr)
 
 void PairSNAGrid::compute(int eflag, int vflag)
 {
+  ev_init(eflag,vflag);
 
   // compute sna for each gridpoint
 
@@ -165,6 +166,8 @@ void PairSNAGrid::compute(int eflag, int vflag)
 	  }
 	}
       }
+
+  if (vflag_fdotr) virial_fdotr_compute();
 }
 
 
@@ -231,14 +234,11 @@ void PairSNAGrid::settings(int narg, char ** arg)
     }
   }
 
-  printf("settings cutmax = %g \n",cutmax);
-  
   // process optional args
 
   int iarg = nargmin;
 
   while (iarg < narg) {
-    printf("%d %d %d %s\n",iarg,narg,nargbase,arg[iarg]);
     if (strcmp(arg[iarg],"rmin0") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal pair sna/grid command");
diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp
index f76629717b..3f88635ecf 100644
--- a/src/pair_grid.cpp
+++ b/src/pair_grid.cpp
@@ -60,18 +60,11 @@ PairGrid::~PairGrid()
 
 void PairGrid::setup()
 {
-  printf("Inside PairGrid::setup()\n");
-  printf("Hello, world! C\n");  
-  //  deallocate_grid();
-  printf("Hello, world! D\n");  
+  deallocate_grid();
   set_grid_global();
-  printf("Hello, world! E\n");  
   set_grid_local();
-  printf("Hello, world! F\n");  
   allocate_grid();
-  printf("Hello, world! G\n");  
-  //  assign_coords();
-  printf("Hello, world! H\n");  
+  assign_coords();
 }
 
 /* ----------------------------------------------------------------------
@@ -95,7 +88,6 @@ void PairGrid::allocate_grid()
 {
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
-    printf("ngridlocal = %d ndesc = %d\n",ngridlocal, ndesc);
     memory->create4d_offset(gridlocal,ndesc,nzlo,nzhi,nylo,nyhi,
 			    nxlo,nxhi,"pair/grid:gridlocal");
     memory->create(alocal, ngridlocal, ndesc, "pair/grid:alocal");
@@ -209,7 +201,6 @@ void PairGrid::set_grid_local()
 
 void PairGrid::assign_coords()
 {
-  printf("nxhi/lo = %d %d nyhi/lo = %d %d  nzhi/lo = %d %d\n",nxlo,nxhi,nylo,nyhi,nzlo,nzhi);
   int igrid = 0;
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
@@ -273,7 +264,6 @@ void PairGrid::allocate()
 
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
   map = new int[n+1];
-  printf("Allocated!\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -318,10 +308,7 @@ void PairGrid::coeff(int narg, char **arg)
 
 double PairGrid::init_one(int i, int j)
 {
-  printf("Inside PairGrid::init_one()\n");
-  printf("i = %d j = %d setflag = %d\n", i, j, setflag[i][j]);
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-  printf("PairGrid cutmax = %g\n",cutmax);
   return cutmax;
 }
 
diff --git a/src/verlet.cpp b/src/verlet.cpp
index 385b234a29..b9b0b392e1 100644
--- a/src/verlet.cpp
+++ b/src/verlet.cpp
@@ -99,8 +99,6 @@ void Verlet::setup(int flag)
     }
   }
 
-  printf("Hello, world! A\n");
-
   if (lmp->kokkos)
     error->all(FLERR,"KOKKOS package requires run_style verlet/kk");
 
@@ -128,8 +126,6 @@ void Verlet::setup(int flag)
   modify->setup_post_neighbor();
   neighbor->ncalls = 0;
 
-  printf("Hello, world! B\n");
-
   // compute all forces
 
   force->setup();
@@ -137,8 +133,6 @@ void Verlet::setup(int flag)
   force_clear();
   modify->setup_pre_force(vflag);
 
-  printf("Hello, world!\n");
-  
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 

From 67f7e44688300b8fe3c22e4af9ef83409eb9b9f1 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 15 Dec 2021 11:44:38 -0700
Subject: [PATCH 054/585] changes to angle and improper amoeba terms

---
 src/AMOEBA/angle_amoeba.cpp    | 146 ++++++++++++++++++++++++++++-----
 src/AMOEBA/angle_amoeba.h      |   2 +
 src/AMOEBA/improper_amoeba.cpp | 133 +++++++++++++++++++++++-------
 src/AMOEBA/improper_amoeba.h   |   2 +
 src/AMOEBA/pair_amoeba.cpp     |  12 +++
 src/AMOEBA/pair_amoeba.h       |   2 +
 6 files changed, 246 insertions(+), 51 deletions(-)

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 6faf2edbdd..57079cdd83 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -41,6 +41,11 @@ AngleAmoeba::AngleAmoeba(LAMMPS *lmp) : Angle(lmp)
   k4 = nullptr;
   k5 = nullptr;
   k6 = nullptr;
+
+  ba_k1 = nullptr;
+  ba_k2 = nullptr;
+  ba_r1 = nullptr;
+  ba_r2 = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -51,6 +56,8 @@ AngleAmoeba::~AngleAmoeba()
 
   if (allocated) {
     memory->destroy(setflag);
+    memory->destroy(setflag_a);
+    memory->destroy(setflag_ba);
 
     memory->destroy(pflag);
     memory->destroy(theta0);
@@ -59,6 +66,11 @@ AngleAmoeba::~AngleAmoeba()
     memory->destroy(k4);
     memory->destroy(k5);
     memory->destroy(k6);
+
+    memory->destroy(ba_k1);
+    memory->destroy(ba_k2);
+    memory->destroy(ba_r1);
+    memory->destroy(ba_r2);
   }
 }
 
@@ -72,6 +84,7 @@ void AngleAmoeba::compute(int eflag, int vflag)
   double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle;
   double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
   double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
+  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
 
   eangle = 0.0;
   ev_init(eflag,vflag);
@@ -159,6 +172,50 @@ void AngleAmoeba::compute(int eflag, int vflag)
     if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
                  k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
 
+    // force & energy for bond-angle term
+    // bond-stretch cross term in Tinker
+
+    dr1 = r1 - ba_r1[type];
+    dr2 = r2 - ba_r2[type];
+
+    aa1 = s * dr1 * ba_k1[type];
+    aa2 = s * dr2 * ba_k2[type];
+
+    aa11 = aa1 * c / rsq1;
+    aa12 = -aa1 / (r1 * r2);
+    aa21 = aa2 * c / rsq1;
+    aa22 = -aa2 / (r1 * r2);
+
+    vx11 = (aa11 * delx1) + (aa12 * delx2);
+    vx12 = (aa21 * delx1) + (aa22 * delx2);
+    vy11 = (aa11 * dely1) + (aa12 * dely2);
+    vy12 = (aa21 * dely1) + (aa22 * dely2);
+    vz11 = (aa11 * delz1) + (aa12 * delz2);
+    vz12 = (aa21 * delz1) + (aa22 * delz2);
+
+    aa11 = aa1 * c / rsq2;
+    aa21 = aa2 * c / rsq2;
+
+    vx21 = (aa11 * delx2) + (aa12 * delx1);
+    vx22 = (aa21 * delx2) + (aa22 * delx1);
+    vy21 = (aa11 * dely2) + (aa12 * dely1);
+    vy22 = (aa21 * dely2) + (aa22 * dely1);
+    vz21 = (aa11 * delz2) + (aa12 * delz1);
+    vz22 = (aa21 * delz2) + (aa22 * delz1);
+
+    b1 = ba_k1[type] * dtheta / r1;
+    b2 = ba_k2[type] * dtheta / r2;
+
+    f1[0] -= vx11 + b1*delx1 + vx12;
+    f1[1] -= vy11 + b1*dely1 + vy12;
+    f1[2] -= vz11 + b1*delz1 + vz12;
+
+    f3[0] -= vx21 + b2*delx2 + vx22;
+    f3[1] -= vy21 + b2*dely2 + vy22;
+    f3[2] -= vz21 + b2*delz2 + vz22;
+
+    if (eflag) eangle += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
     // apply force to each of 3 atoms
 
     if (newton_bond || i1 < nlocal) {
@@ -382,8 +439,13 @@ void AngleAmoeba::allocate()
   memory->create(k5,n+1,"angle:k5");
   memory->create(k6,n+1,"angle:k6");
 
+  memory->create(ba_k1,n+1,"angle:ba_k1");
+  memory->create(ba_k2,n+1,"angle:ba_k2");
+  memory->create(ba_r1,n+1,"angle:ba_r1");
+  memory->create(ba_r2,n+1,"angle:ba_r2");
+
   memory->create(setflag,n+1,"angle:setflag");
-  for (int i = 1; i <= n; i++) setflag[i] = 0;
+  for (int i = 1; i <= n; i++) setflag[i] = setflag_a[i] = setflag_ba[i] = 0;
 }
 
 /* ----------------------------------------------------------------------
@@ -392,6 +454,7 @@ void AngleAmoeba::allocate()
 
 void AngleAmoeba::coeff(int narg, char **arg)
 {
+  if (narg < 2) error->all(FLERR,"Incorrect args for angle coefficients");
   if (!allocated) allocate();
 
   int ilo,ihi;
@@ -399,32 +462,52 @@ void AngleAmoeba::coeff(int narg, char **arg)
 
   int count = 0;
   
-  if (narg != 8) error->all(FLERR,"Incorrect args for angle coefficients");
+  if (strcmp(arg[1],"ba") == 0) {
+    if (narg != 6) error->all(FLERR,"Incorrect args for angle coefficients");
 
-  int pflag_one = utils::inumeric(FLERR,arg[1],false,lmp);
-  double theta0_one = utils::numeric(FLERR,arg[2],false,lmp);
-  double k2_one = utils::numeric(FLERR,arg[3],false,lmp);
-  double k3_one = utils::numeric(FLERR,arg[4],false,lmp);
-  double k4_one = utils::numeric(FLERR,arg[5],false,lmp);
-  double k5_one = utils::numeric(FLERR,arg[6],false,lmp);
-  double k6_one = utils::numeric(FLERR,arg[7],false,lmp);
+    double ba_k1_one = utils::numeric(FLERR,arg[2],false,lmp);
+    double ba_k2_one = utils::numeric(FLERR,arg[3],false,lmp);
+    double ba_r1_one = utils::numeric(FLERR,arg[4],false,lmp);
+    double ba_r2_one = utils::numeric(FLERR,arg[5],false,lmp);
 
-  // convert theta0 from degrees to radians
+    for (int i = ilo; i <= ihi; i++) {
+      ba_k1[i] = ba_k1_one;
+      ba_k2[i] = ba_k2_one;
+      ba_r1[i] = ba_r1_one;
+      ba_r2[i] = ba_r2_one;
+      setflag_ba[i] = 1;
+      count++;
+    }
+
+  } else { 
+    if (narg != 8) error->all(FLERR,"Incorrect args for angle coefficients");
+
+    int pflag_one = utils::inumeric(FLERR,arg[1],false,lmp);
+    double theta0_one = utils::numeric(FLERR,arg[2],false,lmp);
+    double k2_one = utils::numeric(FLERR,arg[3],false,lmp);
+    double k3_one = utils::numeric(FLERR,arg[4],false,lmp);
+    double k4_one = utils::numeric(FLERR,arg[5],false,lmp);
+    double k5_one = utils::numeric(FLERR,arg[6],false,lmp);
+    double k6_one = utils::numeric(FLERR,arg[7],false,lmp);
+
+    // convert theta0 from degrees to radians
   
-  for (int i = ilo; i <= ihi; i++) {
-    pflag[i] = pflag_one;
-    theta0[i] = theta0_one/180.0 * MY_PI;
-    k2[i] = k2_one;
-    k3[i] = k3_one;
-    k4[i] = k4_one;
-    k5[i] = k5_one;
-    k6[i] = k6_one;
-    count++;
+    for (int i = ilo; i <= ihi; i++) {
+      pflag[i] = pflag_one;
+      theta0[i] = theta0_one/180.0 * MY_PI;
+      k2[i] = k2_one;
+      k3[i] = k3_one;
+      k4[i] = k4_one;
+      k5[i] = k5_one;
+      k6[i] = k6_one;
+      count++;
+    }
   }
 
   if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
 
-  for (int i = ilo; i <= ihi; i++) setflag[i] = 1;
+  for (int i = ilo; i <= ihi; i++)
+    if (setflag_a[i] == 1 && setflag_ba[i] == 1) setflag[i] = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -447,6 +530,11 @@ void AngleAmoeba::write_restart(FILE *fp)
   fwrite(&k4[1],sizeof(double),atom->nangletypes,fp);
   fwrite(&k5[1],sizeof(double),atom->nangletypes,fp);
   fwrite(&k6[1],sizeof(double),atom->nangletypes,fp);
+
+  fwrite(&ba_k1[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ba_k2[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ba_r1[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ba_r2[1],sizeof(double),atom->nangletypes,fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -465,6 +553,11 @@ void AngleAmoeba::read_restart(FILE *fp)
     utils::sfread(FLERR,&k4[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
     utils::sfread(FLERR,&k5[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
     utils::sfread(FLERR,&k6[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+
+    utils::sfread(FLERR,&ba_k1[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&ba_k2[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&ba_r1[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&ba_r2[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
   }
 
   MPI_Bcast(&pflag[1],atom->nangletypes,MPI_INT,0,world);
@@ -475,6 +568,11 @@ void AngleAmoeba::read_restart(FILE *fp)
   MPI_Bcast(&k5[1],atom->nangletypes,MPI_DOUBLE,0,world);
   MPI_Bcast(&k6[1],atom->nangletypes,MPI_DOUBLE,0,world);
 
+  MPI_Bcast(&ba_k1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ba_k2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ba_r1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ba_r2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
@@ -487,6 +585,10 @@ void AngleAmoeba::write_data(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++)
     fprintf(fp,"%d %d %g %g %g %g %g %g\n",
             i,pflag[i],theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i],k5[i],k6[i]);
+
+  fprintf(fp,"\nBondAngle Coeffs\n\n");
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",i,ba_k1[i],ba_k2[i],ba_r1[i],ba_r2[i]);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -526,5 +628,9 @@ double AngleAmoeba::single(int type, int i1, int i2, int i3)
   double energy = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4
            + k5[type]*dtheta5 + k6[type]*dtheta6;
 
+  double dr1 = r1 - ba_r1[type];
+  double dr2 = r2 - ba_r2[type];
+  energy += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
   return energy;
 }
diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
index 66a0c2c6b7..0fa50880e9 100644
--- a/src/AMOEBA/angle_amoeba.h
+++ b/src/AMOEBA/angle_amoeba.h
@@ -39,6 +39,8 @@ class AngleAmoeba : public Angle {
  protected:
   int *pflag;
   double *theta0, *k2, *k3, *k4, *k5, *k6;
+  double *ba_k1, *ba_k2, *ba_r1, *ba_r2;
+  int *setflag_a, *setflag_ba;
 
   void anglep(int, int, int, int, int);
   void allocate();
diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index d32b23ae2a..9741939241 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -17,9 +17,10 @@
 #include <cmath>
 #include "atom.h"
 #include "comm.h"
+#include "update.h"
 #include "neighbor.h"
 #include "force.h"
-#include "update.h"
+#include "pair.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
@@ -56,7 +57,13 @@ void ImproperAmoeba::compute(int eflag, int vflag)
   double xab,yab,zab,xcb,ycb,zcb,xdb,ydb,zdb,xad,yad,zad,xcd,ycd,zcd;
   double rad2,rcd2,rdb2,dot,cc,ee;
   double sine,angle;
-  double eimproper,f1[3],f2[3],f3[3],f4[3];
+  double dt,dt2,dt3,dt4,e;
+  double deddt,sign,dedcos,term;
+  double dccdxia,dccdyia,dccdzia,dccdxic,dccdyic,dccdzic;
+  double dccdxid,dccdyid,dccdzid;
+  double deedxia,deedyia,deedzia,deedxic,deedyic,deedzic;
+  double deedxid,deedyid,deedzid;
+  double eimproper,fa[3],fb[3],fc[3],fd[3];
 
   eimproper = 0.0;
   ev_init(eflag,vflag);
@@ -129,48 +136,91 @@ void ImproperAmoeba::compute(int eflag, int vflag)
 
     sine = fabs(ee) / sqrt(cc*rdb2);
     sine = MIN(1.0,sine);
-    angle = asin(sine) * MY_PI/180.0;
+    angle = 180.0/MY_PI * asin(sine);   // angle = degrees
 
-    //dt = angle;
-    //dt2 = dt * dt;
-    //dt3 = dt2 * dt;
-    //dt4 = dt2 * dt2;
-    //e = opbunit * force * dt2 * (1.0d0+copb*dt+qopb*dt2+popb*dt3+sopb*dt4);
-    //deddt = opbunit * force * dt * radian * 
-    // (2.0d0 + 3.0d0*copb*dt + 4.0d0*qopb*dt2 + 5.0d0*popb*dt3 + 6.0d0*sopb*dt4);
-    //dedcos = -deddt * sign(1.0d0,ee) / sqrt(cc*rdb2-ee*ee);
+    dt = angle;
+    dt2 = dt * dt;
+    dt3 = dt2 * dt;
+    dt4 = dt2 * dt2;
+    double prefactor = 1.0 / (180.0/MY_PI) / (180.0/MY_PI);
+    e = prefactor * k[type] * dt2 * (1.0 + opbend_cubic*dt + opbend_quartic*dt2 + 
+                         opbend_pentic*dt3 + opbend_sextic*dt4);
+    eimproper += e;
+
+    deddt = k[type] * dt * 
+      (2.0 + 3.0*opbend_cubic*dt + 4.0*opbend_quartic*dt2 + 
+       5.0*opbend_pentic*dt3 + 6.0*opbend_sextic*dt4);
+    sign = (ee >= 0.0) ? 1.0 : -1.0;
+    dedcos = -deddt * sign / sqrt(cc*rdb2 - ee*ee);
+
+    // chain rule terms for first derivative components
+
+    term = ee / cc;
+    dccdxia = (xad*rcd2-xcd*dot) * term;
+    dccdyia = (yad*rcd2-ycd*dot) * term;
+    dccdzia = (zad*rcd2-zcd*dot) * term;
+    dccdxic = (xcd*rad2-xad*dot) * term;
+    dccdyic = (ycd*rad2-yad*dot) * term;
+    dccdzic = (zcd*rad2-zad*dot) * term;
+    dccdxid = -dccdxia - dccdxic;
+    dccdyid = -dccdyia - dccdyic;
+    dccdzid = -dccdzia - dccdzic;
+
+    term = ee / rdb2;
+    deedxia = ydb*zcb - zdb*ycb;
+    deedyia = zdb*xcb - xdb*zcb;
+    deedzia = xdb*ycb - ydb*xcb;
+    deedxic = yab*zdb - zab*ydb;
+    deedyic = zab*xdb - xab*zdb;
+    deedzic = xab*ydb - yab*xdb;
+    deedxid = ycb*zab - zcb*yab + xdb*term;
+    deedyid = zcb*xab - xcb*zab + ydb*term;
+    deedzid = xcb*yab - ycb*xab + zdb*term;
+
+    //  compute first derivative components for this angle
+
+    fa[0] = dedcos * (dccdxia+deedxia);
+    fa[1] = dedcos * (dccdyia+deedyia);
+    fa[2] = dedcos * (dccdzia+deedzia);
+    fc[0] = dedcos * (dccdxic+deedxic);
+    fc[1] = dedcos * (dccdyic+deedyic);
+    fc[2] = dedcos * (dccdzic+deedzic);
+    fd[0] = dedcos * (dccdxid+deedxid);
+    fd[1] = dedcos * (dccdyid+deedyid);
+    fd[2] = dedcos * (dccdzid+deedzid);
+    fb[0] = -fa[0] - fc[0] - fd[0];
+    fb[1] = -fa[1] - fc[1] - fd[1];
+    fb[2] = -fa[1] - fc[2] - fd[2];
 
-    /*
     // apply force to each of 4 atoms
 
-    if (newton_bond || i1 < nlocal) {
-      f[i1][0] += f1[0];
-      f[i1][1] += f1[1];
-      f[i1][2] += f1[2];
+    if (newton_bond || id < nlocal) {
+      f[id][0] += fd[0];
+      f[id][1] += fd[1];
+      f[id][2] += fd[2];
     }
 
-    if (newton_bond || i2 < nlocal) {
-      f[i2][0] += f2[0];
-      f[i2][1] += f2[1];
-      f[i2][2] += f2[2];
+    if (newton_bond || ib < nlocal) {
+      f[ib][0] += fb[0];
+      f[ib][1] += fb[1];
+      f[ib][2] += fb[2];
     }
 
-    if (newton_bond || i3 < nlocal) {
-      f[i3][0] += f3[0];
-      f[i3][1] += f3[1];
-      f[i3][2] += f3[2];
+    if (newton_bond || ia < nlocal) {
+      f[ia][0] += fa[0];
+      f[ia][1] += fa[1];
+      f[ia][2] += fa[2];
     }
 
-    if (newton_bond || i4 < nlocal) {
-      f[i4][0] += f4[0];
-      f[i4][1] += f4[1];
-      f[i4][2] += f4[2];
+    if (newton_bond || ic < nlocal) {
+      f[ic][0] += fc[0];
+      f[ic][1] += fc[1];
+      f[ic][2] += fc[2];
     }
 
     if (evflag)
-      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,
-               vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
-    */
+      ev_tally(id,ib,ia,ic,nlocal,newton_bond,e,fd,fa,fc,
+               xdb,ydb,zdb,xab,yab,zab,xic-xia,yic-yia,zic-zia);
   }
 }
 
@@ -213,6 +263,27 @@ void ImproperAmoeba::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients");
 }
 
+/* ----------------------------------------------------------------------
+   set opbend higher-order term weights from PairAmoeba
+------------------------------------------------------------------------- */
+
+void ImproperAmoeba::init_style()
+{
+  Pair *pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
+  if (!pair) error->all(FLERR,"Improper amoeba could not find pair amoega");
+
+  
+  int dim;
+  opbend_cubic = *(double *) pair->extract("opbend_cubic",dim);
+  opbend_quartic = *(double *) pair->extract("opbend_quartic",dim);
+  opbend_pentic = *(double *) pair->extract("opbend_pentic",dim);
+  opbend_sextic = *(double *) pair->extract("opbend_sextic",dim);
+
+  printf("OPBEND %g %g %g %g\n",
+         opbend_cubic,opbend_quartic,opbend_pentic,opbend_sextic);
+}
+
 /* ----------------------------------------------------------------------
    proc 0 writes out coeffs to restart file
 ------------------------------------------------------------------------- */
diff --git a/src/AMOEBA/improper_amoeba.h b/src/AMOEBA/improper_amoeba.h
index 439a6c39fb..b25a60ac47 100644
--- a/src/AMOEBA/improper_amoeba.h
+++ b/src/AMOEBA/improper_amoeba.h
@@ -30,11 +30,13 @@ class ImproperAmoeba : public Improper {
   ~ImproperAmoeba();
   void compute(int, int);
   void coeff(int, char **);
+  void init_style();
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_data(FILE *);
 
  protected:
+  double opbend_cubic,opbend_quartic,opbend_pentic,opbend_sextic;
   double *k;
 
   virtual void allocate();
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index f9e098e884..474a764f22 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -2107,6 +2107,18 @@ void PairAmoeba::zero_energy_force_virial()
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+void *PairAmoeba::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"opbend_cubic") == 0) return (void *) &opbend_cubic;
+  if (strcmp(str,"opbend_quartic") == 0) return (void *) &opbend_quartic;
+  if (strcmp(str,"opbend_pentic") == 0) return (void *) &opbend_pentic;
+  if (strcmp(str,"opbend_sextic") == 0) return (void *) &opbend_sextic;
+  return nullptr;
+}
+
 /* ----------------------------------------------------------------------
   grow local vectors and arrays if necessary
   keep them atom->nmax in length
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index b28a00fb84..607c261695 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -57,6 +57,8 @@ class PairAmoeba : public Pair {
   void pack_reverse_grid(int, void *, int, int *);
   void unpack_reverse_grid(int, void *, int, int *);
 
+  void *extract(const char *, int &);
+
  protected:
   int me,nprocs;
   int nmax;        // allocation for owned+ghost

From c479d7885472b3e80be82f868dc2604a471c6719 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 15 Dec 2021 16:34:28 -0700
Subject: [PATCH 055/585] add stretch-bend cross term

---
 examples/amoeba/data.ubiquitin | 8364 +++++++++++++++++---------------
 examples/amoeba/in.ubiquitin   |    1 +
 src/AMOEBA/angle_amoeba.cpp    |   12 +-
 src/AMOEBA/improper_amoeba.cpp |    7 +-
 tools/tinker2lmp.py            |  145 +-
 5 files changed, 4682 insertions(+), 3847 deletions(-)

diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index 49dd8b1a70..bf83af9f73 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -4,10 +4,12 @@ LAMMPS data file created from Tinker ubiquitin2.xyz and amoeba_ubiquitin2.prm fi
 6908 bonds
 5094 angles
 3297 dihedrals
+651 impropers
 6 atom types
 48 bond types
 111 angle types
 189 dihedral types
+33 improper types
 0 54.99 xlo xhi
 0 41.91 ylo yhi
 0 41.91 zlo zhi
@@ -16677,298 +16679,298 @@ Angles
 1 1 2 1 5
 2 1 2 1 6
 3 1 2 1 7
-4 2 5 1 6
-5 2 5 1 7
-6 2 6 1 7
-7 3 1 2 3
-8 4 1 2 8
-9 5 1 2 9
+4 2 6 1 5
+5 2 7 1 5
+6 2 7 1 6
+7 3 3 2 1
+8 4 8 2 1
+9 5 9 2 1
 10 6 3 2 8
 11 7 3 2 9
 12 8 8 2 9
-13 9 2 3 4
-14 10 2 3 20
-15 11 4 3 20
+13 9 4 3 2
+14 10 20 3 2
+15 11 20 3 4
 16 12 2 9 10
 17 13 2 9 13
 18 13 2 9 14
 19 14 10 9 13
 20 14 10 9 14
-21 15 13 9 14
+21 15 14 9 13
 22 16 9 10 11
 23 14 9 10 15
 24 14 9 10 16
-25 17 11 10 15
-26 17 11 10 16
-27 15 15 10 16
-28 18 10 11 12
-29 19 11 12 17
-30 19 11 12 18
-31 19 11 12 19
-32 15 17 12 18
-33 15 17 12 19
-34 15 18 12 19
+25 17 15 10 11
+26 17 16 10 11
+27 15 16 10 15
+28 18 12 11 10
+29 19 17 12 11
+30 19 18 12 11
+31 19 19 12 11
+32 15 18 12 17
+33 15 19 12 17
+34 15 19 12 18
 35 20 3 20 21
 36 21 3 20 24
-37 22 21 20 24
+37 22 24 20 21
 38 23 20 21 22
 39 24 20 21 25
 40 25 20 21 26
 41 6 22 21 25
 42 7 22 21 26
 43 8 25 21 26
-44 9 21 22 23
-45 10 21 22 37
-46 11 23 22 37
+44 9 23 22 21
+45 10 37 22 21
+46 11 37 22 23
 47 12 21 26 27
 48 13 21 26 31
 49 13 21 26 32
 50 14 27 26 31
 51 14 27 26 32
-52 15 31 26 32
-53 26 26 27 28
+52 15 32 26 31
+53 26 28 27 26
 54 14 26 27 33
 55 14 26 27 34
 56 27 28 27 33
 57 27 28 27 34
-58 15 33 27 34
-59 28 27 28 29
-60 29 27 28 30
-61 11 29 28 30
+58 15 34 27 33
+59 28 29 28 27
+60 29 30 28 27
+61 11 30 28 29
 62 21 28 30 35
 63 21 28 30 36
-64 30 35 30 36
+64 30 36 30 35
 65 20 22 37 38
 66 21 22 37 41
-67 22 38 37 41
+67 22 41 37 38
 68 23 37 38 39
 69 24 37 38 42
 70 31 37 38 43
 71 6 39 38 42
 72 32 39 38 43
 73 33 42 38 43
-74 9 38 39 40
-75 10 38 39 56
-76 11 40 39 56
+74 9 40 39 38
+75 10 56 39 38
+76 11 56 39 40
 77 34 38 43 44
 78 34 38 43 45
-79 33 38 43 47
-80 35 44 43 45
-81 8 44 43 47
-82 8 45 43 47
+79 33 47 43 38
+80 35 45 43 44
+81 8 47 43 44
+82 8 47 43 45
 83 12 43 44 46
 84 13 43 44 48
 85 13 43 44 49
 86 14 46 44 48
 87 14 46 44 49
-88 15 48 44 49
+88 15 49 44 48
 89 13 43 45 50
 90 13 43 45 51
 91 13 43 45 52
-92 15 50 45 51
-93 15 50 45 52
-94 15 51 45 52
+92 15 51 45 50
+93 15 52 45 50
+94 15 52 45 51
 95 14 44 46 53
 96 14 44 46 54
 97 14 44 46 55
-98 15 53 46 54
-99 15 53 46 55
-100 15 54 46 55
+98 15 54 46 53
+99 15 55 46 53
+100 15 55 46 54
 101 20 39 56 57
 102 21 39 56 60
-103 22 57 56 60
+103 22 60 56 57
 104 23 56 57 58
 105 24 56 57 61
 106 25 56 57 62
 107 6 58 57 61
 108 7 58 57 62
 109 8 61 57 62
-110 9 57 58 59
-111 10 57 58 76
-112 11 59 58 76
+110 9 59 58 57
+111 10 76 58 57
+112 11 76 58 59
 113 36 57 62 63
 114 13 57 62 69
 115 13 57 62 70
-116 37 63 62 69
-117 37 63 62 70
-118 15 69 62 70
+116 37 69 62 63
+117 37 70 62 63
+118 15 70 62 69
 119 38 62 63 64
 120 38 62 63 65
-121 39 64 63 65
-122 39 63 64 66
+121 39 65 63 64
+122 39 66 64 63
 123 40 63 64 71
 124 40 66 64 71
-125 39 63 65 67
+125 39 67 65 63
 126 40 63 65 72
 127 40 67 65 72
-128 39 64 66 68
+128 39 68 66 64
 129 40 64 66 73
 130 40 68 66 73
-131 39 65 67 68
+131 39 68 67 65
 132 40 65 67 74
 133 40 68 67 74
-134 39 66 68 67
+134 39 67 68 66
 135 40 66 68 75
 136 40 67 68 75
 137 20 58 76 77
 138 21 58 76 80
-139 22 77 76 80
+139 22 80 76 77
 140 23 76 77 78
 141 24 76 77 81
 142 31 76 77 82
 143 6 78 77 81
 144 32 78 77 82
 145 33 81 77 82
-146 9 77 78 79
-147 10 77 78 92
-148 11 79 78 92
+146 9 79 78 77
+147 10 92 78 77
+148 11 92 78 79
 149 34 77 82 83
 150 34 77 82 84
-151 33 77 82 85
-152 35 83 82 84
-153 8 83 82 85
-154 8 84 82 85
+151 33 85 82 77
+152 35 84 82 83
+153 8 85 82 83
+154 8 85 82 84
 155 13 82 83 86
 156 13 82 83 87
 157 13 82 83 88
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@@ -25069,6 +25071,660 @@ Dihedrals
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+651 14 1232 1227 1226 1228
+
 Bond Coeffs
 
 1 1.448 381.3 -972.315 1446.3185625
@@ -25426,6 +26082,156 @@ Dihedral Coeffs
 188 3 -0.0295 1 0.0 0.95 2 180.0 -0.0225 3 0.0
 189 3 -0.077 1 0.0 0.022 2 180.0 -0.043 3 0.0
 
+Improper Coeffs
+
+1 49.6
+2 54.0
+3 107.9
+4 70.5
+5 41.7
+6 12.9
+7 20.9
+8 14.4
+9 14.4
+10 15.1
+11 41.7
+12 49.6
+13 121.6
+14 118.7
+15 49.6
+16 14.4
+17 14.4
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+19 0.7
+20 3.6
+21 12.9
+22 1.4
+23 14.4
+24 14.4
+25 14.4
+26 14.4
+27 15.1
+28 15.1
+29 12.9
+30 14.4
+31 14.4
+32 14.4
+33 121.6
+
+BondAngle Coeffs
+
+1 4.3 4.3 1.448 1.015
+2 0.0 0.0 0.0 0.0
+3 18.7 18.7 1.509 1.448
+4 11.5 11.5 1.112 1.448
+5 18.7 18.7 1.525 1.448
+6 11.5 11.5 1.509 1.112
+7 18.7 18.7 1.509 1.525
+8 11.5 11.5 1.112 1.525
+9 18.7 18.7 1.2255 1.509
+10 18.7 18.7 1.345 1.509
+11 18.7 18.7 1.345 1.2255
+12 18.7 18.7 1.525 1.525
+13 11.5 11.5 1.525 1.112
+14 11.5 11.5 1.525 1.112
+15 0.0 0.0 0.0 0.0
+16 18.7 18.7 1.525 1.805
+17 11.5 11.5 1.112 1.805
+18 -5.75 -5.75 1.805 1.805
+19 11.5 11.5 1.112 1.805
+20 7.2 7.2 1.345 1.437
+21 4.3 4.3 1.345 1.028
+22 4.3 4.3 1.028 1.437
+23 18.7 18.7 1.437 1.509
+24 11.5 11.5 1.437 1.112
+25 18.7 18.7 1.437 1.525
+26 18.7 18.7 1.509 1.525
+27 11.5 11.5 1.509 1.112
+28 18.7 18.7 1.2255 1.509
+29 18.7 18.7 1.345 1.509
+30 0.0 0.0 0.0 0.0
+31 18.7 18.7 1.437 1.525
+32 18.7 18.7 1.509 1.525
+33 11.5 11.5 1.112 1.525
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+35 18.7 18.7 1.525 1.525
+36 18.7 18.7 1.525 1.499
+37 11.5 11.5 1.112 1.499
+38 18.7 18.7 1.499 1.3887
+39 18.7 18.7 1.3887 1.3887
+40 11.5 11.5 1.3887 1.1
+41 18.7 18.7 1.525 1.525
+42 18.7 18.7 1.525 1.448
+43 11.5 11.5 1.112 1.448
+44 4.3 4.3 1.448 1.015
+45 0.0 0.0 0.0 0.0
+46 18.7 18.7 1.525 1.413
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+48 11.5 11.5 1.112 1.413
+49 12.95 12.95 1.413 0.947
+50 18.7 18.7 1.525 1.525
+51 7.2 7.2 1.437 1.345
+52 4.3 4.3 1.437 1.028
+53 18.7 18.7 1.437 1.509
+54 11.5 11.5 1.437 1.112
+55 11.5 11.5 1.509 1.112
+56 0.0 0.0 0.0 0.0
+57 18.7 18.7 1.509 1.2255
+58 18.7 18.7 1.345 1.509
+59 18.7 18.7 1.525 1.509
+60 11.5 11.5 1.112 1.509
+61 18.7 18.7 1.509 1.2553
+62 18.7 18.7 1.2553 1.2553
+63 18.7 18.7 1.509 1.345
+64 18.7 18.7 1.2255 1.345
+65 7.2 7.2 1.345 1.437
+66 7.2 7.2 1.345 1.437
+67 7.2 7.2 1.437 1.437
+68 18.7 18.7 1.509 1.437
+69 11.5 11.5 1.112 1.437
+70 18.7 18.7 1.437 1.525
+71 18.7 18.7 1.509 1.525
+72 11.5 11.5 1.112 1.525
+73 18.7 18.7 1.525 1.5247
+74 11.5 11.5 1.525 1.112
+75 11.5 11.5 1.112 1.5247
+76 0.0 0.0 0.0 0.0
+77 18.7 18.7 1.5247 1.5247
+78 18.7 18.7 1.437 1.5247
+79 11.5 11.5 1.112 1.437
+80 11.5 11.5 1.112 1.5247
+81 0.0 0.0 0.0 0.0
+82 18.7 18.7 1.525 1.413
+83 11.5 11.5 1.112 1.413
+84 12.95 12.95 1.413 0.947
+85 18.7 18.7 1.525 1.509
+86 18.7 18.7 1.509 1.525
+87 18.7 18.7 1.446 1.525
+88 11.5 11.5 1.446 1.112
+89 7.2 7.2 1.446 1.325
+90 4.3 4.3 1.446 1.028
+91 4.3 4.3 1.028 1.325
+92 18.7 18.7 1.325 1.325
+93 0.0 0.0 0.0 0.0
+94 18.7 18.7 1.3887 1.355
+95 12.95 12.95 1.355 0.947
+96 18.7 18.7 1.525 1.493
+97 11.5 11.5 1.112 1.493
+98 18.7 18.7 1.493 1.373
+99 18.7 18.7 1.493 1.371
+100 18.7 18.7 1.373 1.371
+101 14.4 14.4 1.373 1.352
+102 4.3 4.3 1.03 1.373
+103 4.3 4.3 1.03 1.352
+104 11.5 11.5 1.371 1.081
+105 11.5 11.5 1.373 1.081
+106 18.7 18.7 1.352 1.352
+107 11.5 11.5 1.352 1.081
+108 18.7 18.7 1.437 1.509
+109 11.5 11.5 1.112 1.509
+110 18.7 18.7 1.509 1.2553
+111 0.0 0.0 0.0 0.0
+
 Tinker Types
 
 1 234
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 84627a2941..a8b1880108 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -8,6 +8,7 @@ atom_style amoeba
 bond_style      class2
 angle_style     amoeba
 dihedral_style  fourier
+improper_style  amoeba
 
 # per-atom properties required by AMOEBA or HIPPO
 
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 57079cdd83..2563cddb45 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -169,8 +169,9 @@ void AngleAmoeba::compute(int eflag, int vflag)
     f3[1] = a22*dely2 + a12*dely1;
     f3[2] = a22*delz2 + a12*delz1;
 
-    if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
-                 k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
+    //if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
+    //             k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
+    eangle = 0.0;
 
     // force & energy for bond-angle term
     // bond-stretch cross term in Tinker
@@ -216,6 +217,9 @@ void AngleAmoeba::compute(int eflag, int vflag)
 
     if (eflag) eangle += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
 
+    printf("Stretch-Bend: %ld %d %d: eng %g\n",
+           atom->tag[i1],atom->tag[i2],atom->tag[i3],eangle);
+
     // apply force to each of 3 atoms
 
     if (newton_bond || i1 < nlocal) {
@@ -445,6 +449,9 @@ void AngleAmoeba::allocate()
   memory->create(ba_r2,n+1,"angle:ba_r2");
 
   memory->create(setflag,n+1,"angle:setflag");
+  memory->create(setflag_a,n+1,"angle:setflag");
+  memory->create(setflag_ba,n+1,"angle:setflag");
+
   for (int i = 1; i <= n; i++) setflag[i] = setflag_a[i] = setflag_ba[i] = 0;
 }
 
@@ -500,6 +507,7 @@ void AngleAmoeba::coeff(int narg, char **arg)
       k4[i] = k4_one;
       k5[i] = k5_one;
       k6[i] = k6_one;
+      setflag_a[i] = 1;
       count++;
     }
   }
diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index 9741939241..abdc3bf811 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -272,16 +272,12 @@ void ImproperAmoeba::init_style()
   Pair *pair = force->pair_match("amoeba",1,0);
   if (!pair) pair = force->pair_match("hippo",1,0);
   if (!pair) error->all(FLERR,"Improper amoeba could not find pair amoega");
-
   
   int dim;
   opbend_cubic = *(double *) pair->extract("opbend_cubic",dim);
   opbend_quartic = *(double *) pair->extract("opbend_quartic",dim);
   opbend_pentic = *(double *) pair->extract("opbend_pentic",dim);
   opbend_sextic = *(double *) pair->extract("opbend_sextic",dim);
-
-  printf("OPBEND %g %g %g %g\n",
-         opbend_cubic,opbend_quartic,opbend_pentic,opbend_sextic);
 }
 
 /* ----------------------------------------------------------------------
@@ -301,9 +297,8 @@ void ImproperAmoeba::read_restart(FILE *fp)
 {
   allocate();
 
-  if (comm->me == 0) {
+  if (comm->me == 0)
     utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error);
-  }
   MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
 
   for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
diff --git a/tools/tinker2lmp.py b/tools/tinker2lmp.py
index 63a5b6d154..d31be0084d 100644
--- a/tools/tinker2lmp.py
+++ b/tools/tinker2lmp.py
@@ -36,7 +36,7 @@ def error(txt=""):
     print "  -nopbc"
     print "  -pbc xhi yhi zhi"
   else: print "ERROR:",txt
-  sys.exit()
+  #sys.exit()
 
 # read and store values from a Tinker xyz file
 
@@ -251,13 +251,13 @@ class PRMfile:
   
   def bondangles(self):
     params = []
-    iline = self.find_section("Stretch Bend Parameters")
+    iline = self.find_section("Stretch-Bend Parameters")
     if iline < 0: return params
     iline += 3
 
     bdict = {}
-    for m,params in enumerate(self.bondparams):
-      bdict[(params[0],params[1])] = params[2]
+    for m,bparams in enumerate(self.bondparams):
+      bdict[(bparams[0],bparams[1])] = bparams[2]
     
     while iline < self.nlines:
       words = self.lines[iline].split()
@@ -271,14 +271,27 @@ class PRMfile:
           value2 = float(words[5])
           lmp1 = value1
           lmp2 = value2
-          lmp3 = lmp4 = 0.0
-          if (class2,class1) in bdict: lmp3 = bdict[(class2,class1)]
-          if (class1,class2) in bdict: lmp3 = bdict[(class1,class2)]
-          if (class2,class3) in bdict: lmp4 = bdict[(class2,class3)]
-          if (class3,class2) in bdict: lmp4 = bdict[(class3,class2)]
-          if lmp3 == 0.0 or lmp4 == 0.0:
-            print "Bond in BondAngle term not found",class1,class2,class3
-            sys.exit()
+          
+          if (class1,class2) in bdict:
+            lmp3 = bdict[(class1,class2)]
+          elif (class2,class1) in bdict:
+            lmp3 = bdict[(class2,class1)]
+          else:
+            error("1st bond in BondAngle term not found: %d %d %d" % \
+                  (class1,class2,class3))
+            # NOTE: just for debugging
+            lmp3 = 0.0
+
+          if (class2,class3) in bdict:
+            lmp4 = bdict[(class2,class3)]
+          elif (class3,class2) in bdict:
+            lmp4 = bdict[(class3,class2)]
+          else:
+            error("2nd bond in BondAngle term not found: %d %d %d" % \
+                  (class1,class2,class3))
+            # NOTE: just for debugging
+            lmp4 = 0.0
+            
           params.append((class1,class2,class3,lmp1,lmp2,lmp3,lmp4))
       iline += 1
     return params
@@ -301,12 +314,11 @@ class PRMfile:
           class4 = int(words[4])
           
           if len(words) <= 5:
-            print "Torsion has no params",class1,class2,class3,class4
-            sys.exit()
+            error("Torsion has no params: %d %d %d %d" % \
+                  (class1,class2,class3,class4))
           if (len(words)-5) % 3: 
-            print "Torsion does not have triplets of params", \
-              class1,class2,class3,class4
-            sys.exit()
+            error("Torsion does not have triplets of params: %d %d %d %d" % \
+                  (class1,class2,class3,class4))
 
           mfourier = (len(words)-5) / 3
           oneparams = [class1,class2,class3,class4,mfourier]
@@ -603,9 +615,7 @@ for atom1,atom2 in blist:
   
   if (c1,c2) in bdict: m,params = bdict[(c1,c2)]
   elif (c2,c1) in bdict: m,params = bdict[(c2,c1)]
-  else:
-    print "Bond not found",atom1,atom2,c1,c2
-    sys.exit()
+  else: error("Bond not found: %d %d: %d %d" % (atom1,atom2,c1,c2))
     
   if not flags[m]:
     v1,v2,v3,v4 = params[2:]
@@ -615,7 +625,6 @@ for atom1,atom2 in blist:
 
 # generate atype = LAMMPS type of each angle
 # generate aparams = LAMMPS params for each angle type
-# generate baparams = LAMMPS bond-angle params for each angle type
 # flags[i] = which LAMMPS angle type (1-N) the Tinker FF file angle I is
 #        0 = none
 # Tinker FF file angle entries can have 1, 2, or 3 options
@@ -636,12 +645,11 @@ for m,params in enumerate(prm.angleparams):
   noptions += n
   
 flags = noptions*[0]
-#baflags = len(baprm)*[0]
 atype = []
 aparams = []
-baparams = []
 
-for atom1,atom2,atom3 in alist:
+for i,one in enumerate(alist):
+  atom1,atom2,atom3 = one
   type1 = type[atom1-1]
   type2 = type[atom2-1]
   type3 = type[atom3-1]
@@ -651,8 +659,19 @@ for atom1,atom2,atom3 in alist:
 
   if (c1,c2,c3) in adict or (c3,c2,c1) in adict:
     if (c1,c2,c3) in adict: m,params = adict[(c1,c2,c3)]
-    if (c3,c2,c1) in adict: m,params = adict[(c3,c2,c1)]
+
+    # IMPORTANT subtlety
+    # flip order of 3 atoms in alist if the angle
+    #   matches Angle Bending section of PRM file in reverse order
+    # necessary b/c BondAngle coeffs will be generated with r1,r2 params
+    #   from Bond Stretching section of PRM file
+    # since in general r1 != r2, the LAMMPS AngleAmoeba class requires
+    #   the 3 atoms in the angle be in the order that matches r1 and r2
     
+    if (c3,c2,c1) in adict:
+      m,params = adict[(c3,c2,c1)]
+      alist[i] = (atom3,atom2,atom1)
+      
     # params is a sequence of 1 or 2 or 3 options
     # which = which of 1,2,3 options this atom triplet matches
     # for which = 2 or 3, increment m to index correct position in flags
@@ -679,7 +698,7 @@ for atom1,atom2,atom3 in alist:
         print "  angle atom classes:",c1,c2,c3
         print "  Tinker FF file param options:",len(params[3])
         print "  Nbonds and hydrogen count:",nbonds,hcount
-        #sys.exit()      // NOTE: allow this for now
+        #sys.exit()      NOTE: allow this for now
 
       if hcount == 0: which = 1
       elif hcount == 1:
@@ -702,7 +721,7 @@ for atom1,atom2,atom3 in alist:
         print "  angle atom classes:",c1,c2,c3
         print "  Tinker FF file param options:",len(params[3])
         print "  Nbonds and hydrogen count:",nbonds,hcount
-        #sys.exit()     // NOTE: allow this for now
+        #sys.exit()     NOTE: allow this for now
         
       if hcount == 0: which = 1
       elif hcount == 1:
@@ -713,8 +732,7 @@ for atom1,atom2,atom3 in alist:
         m += 2
 
   else:
-    print "Angle not found",atom1,atom2,atom3,c1,c2,c3
-    sys.exit()
+    error("Angle not found: %d %d %d: %d %d %d" % (atom1,atom2,atom3,c1,c2,c3))
     
   if not flags[m]:
     pflag,v1,v2,v3,v4,v5,v6 = params[3][which-1]
@@ -722,24 +740,36 @@ for atom1,atom2,atom3 in alist:
     flags[m] = len(aparams)
   atype.append(flags[m])
 
-  # NOTE: baparams may need to be flipped if match is 3,2,1 instead of 1,2,3
-  
-  # NOTE: mismatch between angle and bondangle params may not be handled right
-  # should be a new LAMMPS type if either angle or bondangle params do not match?
-  #for m,params in enumerate(baprm):
-  #  c1,c2,c3,v1,v2,v3,v4 = params
-  #  if (c1 == class1 and c2 == class2 and c3 == class3) or \
-  #     (c1 == class3 and c2 == class2 and c3 == class1):
-  #    found += 1
-  #    if baflags[m]:
-  #      continue
-  #      #atype.append(baflags[m])
-  #    else:
-  #      baparams.append((v1,v2,v3,v4))
-  #      baflags[m] = len(baparams)
-  #      #atype.append(baflags[m])
-  #    break
-  #  if found != 1: print "Not found",atom1,atom2,atom3,class1,class2,class3
+# augment the aparams with bond-angle cross terms from bondangleparams
+# generate baparams = LAMMPS bond-angle params for each angle type
+# sbdict = dictionary for angle tuples in bongangleparams
+
+sbdict = {}
+for v1,v2,v3,v4,v5,v6,v7 in prm.bondangleparams:
+  if (v1,v2,v3) in sbdict: continue
+  sbdict[(v1,v2,v3)] = (v4,v5,v6,v7)
+
+baparams = []
+
+for itype in range(len(aparams)):
+  iangle = atype.index(itype+1) 
+  atom1,atom2,atom3 = alist[iangle]
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+
+  if (c1,c2,c3) in sbdict:
+    n1,n2,r1,r2 = sbdict[(c1,c2,c3)]
+  elif (c3,c2,c1) in sbdict:
+    n1,n2,r1,r2 = sbdict[(c3,c2,c1)]
+  else:
+    print "Bond-stretch angle triplet not found: %d %d %d" % (c1,c2,c3)
+    n1,n2,r1,r2 = 4*[0.0]
+    
+  baparams.append((n1,n2,r1,r2))
 
 # generate dtype = LAMMPS type of each dihedral
 # generate dparams = LAMMPS params for each dihedral type
@@ -774,8 +804,8 @@ for atom1,atom2,atom3,atom4 in dlist:
   if (c1,c2,c3,c4) in ddict: m,params = ddict[(c1,c2,c3,c4)]
   elif (c4,c3,c2,c1) in ddict: m,params = ddict[(c4,c3,c2,c1)]
   else:
-    print "Dihedral not found",atom1,atom2,atom3,atom4,c1,c2,c3,c4
-    sys.exit()
+    error("Dihedral not found: %d %d %d %d: %d %d %d %d" % \
+          (atom1,atom2,atom3,atom4,c1,c2,c3,c4))
 
   if not flags[m]:
     oneparams = params[4:]
@@ -948,17 +978,12 @@ if nangles:
     lines.append(line+'\n')
   d.sections["Angle Coeffs"] = lines
 
-  #lines = []
-  #for i,one in enumerate(aparams):
-  #  line = "%d %g %g %g" % (i+1,0.0,0.0,0.0)
-  #  lines.append(line+'\n')
-  #d.sections["BondBond Coeffs"] = lines
-
-  #lines = []
-  #for i,one in enumerate(aparams):
-  #  line = "%d %g %g %g %g" % (i+1,0.0,0.0,0.0,0.0)
-  #  lines.append(line+'\n')
-  # d.sections["BondAngle Coeffs"] = lines
+  lines = []
+  for i,one in enumerate(baparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["BondAngle Coeffs"] = lines
 
   lines = [] 
   for i,one in enumerate(alist):

From 7bfc2f2b8f0890bb0fab8dd5169756713df5b51b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 16 Dec 2021 08:38:23 -0700
Subject: [PATCH 056/585] angle amoeba with cross-term

---
 examples/amoeba/in.ubiquitin |   1 +
 src/AMOEBA/angle_amoeba.cpp  | 200 ++++++++++++++++++-----------------
 2 files changed, 106 insertions(+), 95 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index a8b1880108..914032fd2a 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -2,6 +2,7 @@
 
 units           real
 boundary        p p p
+atom_modify     sort 0 0.0
 
 atom_style amoeba
 
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 2563cddb45..6a92706d13 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -111,114 +111,124 @@ void AngleAmoeba::compute(int eflag, int vflag)
 
     if (tflag && nspecial[i2][0] == 3) {
       anglep(i1,i2,i3,type,eflag);
-      continue;
+
+    } else {
+
+      // 1st bond
+
+      delx1 = x[i1][0] - x[i2][0];
+      dely1 = x[i1][1] - x[i2][1];
+      delz1 = x[i1][2] - x[i2][2];
+
+      rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+      r1 = sqrt(rsq1);
+
+      // 2nd bond
+
+      delx2 = x[i3][0] - x[i2][0];
+      dely2 = x[i3][1] - x[i2][1];
+      delz2 = x[i3][2] - x[i2][2];
+
+      rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+      r2 = sqrt(rsq2);
+
+      // angle (cos and sin)
+
+      c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+      c /= r1*r2;
+
+      if (c > 1.0) c = 1.0;
+      if (c < -1.0) c = -1.0;
+
+      s = sqrt(1.0 - c*c);
+      if (s < SMALL) s = SMALL;
+      s = 1.0/s;
+
+      // force & energy for angle term
+
+      dtheta = acos(c) - theta0[type];
+      dtheta2 = dtheta*dtheta;
+      dtheta3 = dtheta2*dtheta;
+      dtheta4 = dtheta3*dtheta;
+      dtheta5 = dtheta4*dtheta;
+      dtheta6 = dtheta5*dtheta;
+
+      de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
+        4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
+
+      a = -de_angle*s;
+      a11 = a*c / rsq1;
+      a12 = -a / (r1*r2);
+      a22 = a*c / rsq2;
+      
+      f1[0] = a11*delx1 + a12*delx2;
+      f1[1] = a11*dely1 + a12*dely2;
+      f1[2] = a11*delz1 + a12*delz2;
+      
+      f3[0] = a22*delx2 + a12*delx1;
+      f3[1] = a22*dely2 + a12*dely1;
+      f3[2] = a22*delz2 + a12*delz1;
+
+      //if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
+      //             k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
     }
 
-    // 1st bond
-
-    delx1 = x[i1][0] - x[i2][0];
-    dely1 = x[i1][1] - x[i2][1];
-    delz1 = x[i1][2] - x[i2][2];
-
-    rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
-    r1 = sqrt(rsq1);
-
-    // 2nd bond
-
-    delx2 = x[i3][0] - x[i2][0];
-    dely2 = x[i3][1] - x[i2][1];
-    delz2 = x[i3][2] - x[i2][2];
-
-    rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
-    r2 = sqrt(rsq2);
-
-    // angle (cos and sin)
-
-    c = delx1*delx2 + dely1*dely2 + delz1*delz2;
-    c /= r1*r2;
-
-    if (c > 1.0) c = 1.0;
-    if (c < -1.0) c = -1.0;
-
-    s = sqrt(1.0 - c*c);
-    if (s < SMALL) s = SMALL;
-    s = 1.0/s;
-
-    // force & energy for angle term
-
-    dtheta = acos(c) - theta0[type];
-    dtheta2 = dtheta*dtheta;
-    dtheta3 = dtheta2*dtheta;
-    dtheta4 = dtheta3*dtheta;
-    dtheta5 = dtheta4*dtheta;
-    dtheta6 = dtheta5*dtheta;
-
-    de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
-      4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
-
-    a = -de_angle*s;
-    a11 = a*c / rsq1;
-    a12 = -a / (r1*r2);
-    a22 = a*c / rsq2;
-
-    f1[0] = a11*delx1 + a12*delx2;
-    f1[1] = a11*dely1 + a12*dely2;
-    f1[2] = a11*delz1 + a12*delz2;
-
-    f3[0] = a22*delx2 + a12*delx1;
-    f3[1] = a22*dely2 + a12*dely1;
-    f3[2] = a22*delz2 + a12*delz1;
-
-    //if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
-    //             k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
-    eangle = 0.0;
-
     // force & energy for bond-angle term
     // bond-stretch cross term in Tinker
 
-    dr1 = r1 - ba_r1[type];
-    dr2 = r2 - ba_r2[type];
+    if (ba_k1[type] > 0.0) {
 
-    aa1 = s * dr1 * ba_k1[type];
-    aa2 = s * dr2 * ba_k2[type];
 
-    aa11 = aa1 * c / rsq1;
-    aa12 = -aa1 / (r1 * r2);
-    aa21 = aa2 * c / rsq1;
-    aa22 = -aa2 / (r1 * r2);
 
-    vx11 = (aa11 * delx1) + (aa12 * delx2);
-    vx12 = (aa21 * delx1) + (aa22 * delx2);
-    vy11 = (aa11 * dely1) + (aa12 * dely2);
-    vy12 = (aa21 * dely1) + (aa22 * dely2);
-    vz11 = (aa11 * delz1) + (aa12 * delz2);
-    vz12 = (aa21 * delz1) + (aa22 * delz2);
+    //NOTE: depends on r1,r2,c,s,rsq1,rsq2,delxyz1,delxyz2,dtheta
 
-    aa11 = aa1 * c / rsq2;
-    aa21 = aa2 * c / rsq2;
 
-    vx21 = (aa11 * delx2) + (aa12 * delx1);
-    vx22 = (aa21 * delx2) + (aa22 * delx1);
-    vy21 = (aa11 * dely2) + (aa12 * dely1);
-    vy22 = (aa21 * dely2) + (aa22 * dely1);
-    vz21 = (aa11 * delz2) + (aa12 * delz1);
-    vz22 = (aa21 * delz2) + (aa22 * delz1);
 
-    b1 = ba_k1[type] * dtheta / r1;
-    b2 = ba_k2[type] * dtheta / r2;
+      dr1 = r1 - ba_r1[type];
+      dr2 = r2 - ba_r2[type];
 
-    f1[0] -= vx11 + b1*delx1 + vx12;
-    f1[1] -= vy11 + b1*dely1 + vy12;
-    f1[2] -= vz11 + b1*delz1 + vz12;
+      aa1 = s * dr1 * ba_k1[type];
+      aa2 = s * dr2 * ba_k2[type];
 
-    f3[0] -= vx21 + b2*delx2 + vx22;
-    f3[1] -= vy21 + b2*dely2 + vy22;
-    f3[2] -= vz21 + b2*delz2 + vz22;
+      aa11 = aa1 * c / rsq1;
+      aa12 = -aa1 / (r1 * r2);
+      aa21 = aa2 * c / rsq1;
+      aa22 = -aa2 / (r1 * r2);
 
-    if (eflag) eangle += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+      vx11 = (aa11 * delx1) + (aa12 * delx2);
+      vx12 = (aa21 * delx1) + (aa22 * delx2);
+      vy11 = (aa11 * dely1) + (aa12 * dely2);
+      vy12 = (aa21 * dely1) + (aa22 * dely2);
+      vz11 = (aa11 * delz1) + (aa12 * delz2);
+      vz12 = (aa21 * delz1) + (aa22 * delz2);
 
-    printf("Stretch-Bend: %ld %d %d: eng %g\n",
-           atom->tag[i1],atom->tag[i2],atom->tag[i3],eangle);
+      aa11 = aa1 * c / rsq2;
+      aa21 = aa2 * c / rsq2;
+
+      vx21 = (aa11 * delx2) + (aa12 * delx1);
+      vx22 = (aa21 * delx2) + (aa22 * delx1);
+      vy21 = (aa11 * dely2) + (aa12 * dely1);
+      vy22 = (aa21 * dely2) + (aa22 * dely1);
+      vz21 = (aa11 * delz2) + (aa12 * delz1);
+      vz22 = (aa21 * delz2) + (aa22 * delz1);
+
+      b1 = ba_k1[type] * dtheta / r1;
+      b2 = ba_k2[type] * dtheta / r2;
+
+      f1[0] -= vx11 + b1*delx1 + vx12;
+      f1[1] -= vy11 + b1*dely1 + vy12;
+      f1[2] -= vz11 + b1*delz1 + vz12;
+
+      f3[0] -= vx21 + b2*delx2 + vx22;
+      f3[1] -= vy21 + b2*dely2 + vy22;
+      f3[2] -= vz21 + b2*delz2 + vz22;
+
+      //if (eflag) eangle += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+      if (eflag) eangle = ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
+      printf("Stretch-Bend: %ld %d %d: eng %g\n",
+             atom->tag[i1],atom->tag[i2],atom->tag[i3],eangle);
+    }
 
     // apply force to each of 3 atoms
 
@@ -350,8 +360,8 @@ void AngleAmoeba::anglep(int i1, int i2, int i3, int type, int eflag)
   deddt = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
     4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
 
-  if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
-               k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
+  //if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
+  //             k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
 
   // chain rule terms for first derivative components
 

From 08c5644d68c505830bc2a876e5de2e3b0af139b6 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 20 Dec 2021 11:35:32 -0700
Subject: [PATCH 057/585] fixed bondangle cross term in angle amoeba potential

---
 src/AMOEBA/angle_amoeba.cpp | 384 +++++++++++++++++++++---------------
 src/AMOEBA/angle_amoeba.h   |   4 +-
 2 files changed, 233 insertions(+), 155 deletions(-)

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 6a92706d13..8b529759fd 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -80,23 +80,17 @@ void AngleAmoeba::compute(int eflag, int vflag)
 {
   int i1,i2,i3,n,type,tflag;
   double delx1,dely1,delz1,delx2,dely2,delz2;
-  double eangle,f1[3],f3[3];
+  double f1[3],f3[3];
   double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle;
   double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
   double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
   double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
 
-  eangle = 0.0;
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
   int **anglelist = neighbor->anglelist;
   int **nspecial = atom->nspecial;
-
   int nanglelist = neighbor->nanglelist;
-  int nlocal = atom->nlocal;
-  int newton_bond = force->newton_bond;
+
+  ev_init(eflag,vflag);
 
   for (n = 0; n < nanglelist; n++) {
     i1 = anglelist[n][0];
@@ -105,159 +99,240 @@ void AngleAmoeba::compute(int eflag, int vflag)
     type = anglelist[n][3];
 
     // tflag = 0 for "angle", 1 for "anglep" in Tinker PRM file
-    // atom 2 must have 3 bond partners to invoke anglep() variant
+    // atom 2 must have exactly 3 bond partners to invoke anglep() variant
 
     tflag = pflag[type];
 
-    if (tflag && nspecial[i2][0] == 3) {
-      anglep(i1,i2,i3,type,eflag);
+    if (tflag && nspecial[i2][0] == 3)
+      tinker_anglep(i1,i2,i3,type,eflag);
+    else
+      tinker_angle(i1,i2,i3,type,eflag);
 
-    } else {
+    // bondangle = bond-stretch cross term in Tinker
 
-      // 1st bond
-
-      delx1 = x[i1][0] - x[i2][0];
-      dely1 = x[i1][1] - x[i2][1];
-      delz1 = x[i1][2] - x[i2][2];
-
-      rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
-      r1 = sqrt(rsq1);
-
-      // 2nd bond
-
-      delx2 = x[i3][0] - x[i2][0];
-      dely2 = x[i3][1] - x[i2][1];
-      delz2 = x[i3][2] - x[i2][2];
-
-      rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
-      r2 = sqrt(rsq2);
-
-      // angle (cos and sin)
-
-      c = delx1*delx2 + dely1*dely2 + delz1*delz2;
-      c /= r1*r2;
-
-      if (c > 1.0) c = 1.0;
-      if (c < -1.0) c = -1.0;
-
-      s = sqrt(1.0 - c*c);
-      if (s < SMALL) s = SMALL;
-      s = 1.0/s;
-
-      // force & energy for angle term
-
-      dtheta = acos(c) - theta0[type];
-      dtheta2 = dtheta*dtheta;
-      dtheta3 = dtheta2*dtheta;
-      dtheta4 = dtheta3*dtheta;
-      dtheta5 = dtheta4*dtheta;
-      dtheta6 = dtheta5*dtheta;
-
-      de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
-        4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
-
-      a = -de_angle*s;
-      a11 = a*c / rsq1;
-      a12 = -a / (r1*r2);
-      a22 = a*c / rsq2;
-      
-      f1[0] = a11*delx1 + a12*delx2;
-      f1[1] = a11*dely1 + a12*dely2;
-      f1[2] = a11*delz1 + a12*delz2;
-      
-      f3[0] = a22*delx2 + a12*delx1;
-      f3[1] = a22*dely2 + a12*dely1;
-      f3[2] = a22*delz2 + a12*delz1;
-
-      //if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
-      //             k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
-    }
-
-    // force & energy for bond-angle term
-    // bond-stretch cross term in Tinker
-
-    if (ba_k1[type] > 0.0) {
-
-
-
-    //NOTE: depends on r1,r2,c,s,rsq1,rsq2,delxyz1,delxyz2,dtheta
-
-
-
-      dr1 = r1 - ba_r1[type];
-      dr2 = r2 - ba_r2[type];
-
-      aa1 = s * dr1 * ba_k1[type];
-      aa2 = s * dr2 * ba_k2[type];
-
-      aa11 = aa1 * c / rsq1;
-      aa12 = -aa1 / (r1 * r2);
-      aa21 = aa2 * c / rsq1;
-      aa22 = -aa2 / (r1 * r2);
-
-      vx11 = (aa11 * delx1) + (aa12 * delx2);
-      vx12 = (aa21 * delx1) + (aa22 * delx2);
-      vy11 = (aa11 * dely1) + (aa12 * dely2);
-      vy12 = (aa21 * dely1) + (aa22 * dely2);
-      vz11 = (aa11 * delz1) + (aa12 * delz2);
-      vz12 = (aa21 * delz1) + (aa22 * delz2);
-
-      aa11 = aa1 * c / rsq2;
-      aa21 = aa2 * c / rsq2;
-
-      vx21 = (aa11 * delx2) + (aa12 * delx1);
-      vx22 = (aa21 * delx2) + (aa22 * delx1);
-      vy21 = (aa11 * dely2) + (aa12 * dely1);
-      vy22 = (aa21 * dely2) + (aa22 * dely1);
-      vz21 = (aa11 * delz2) + (aa12 * delz1);
-      vz22 = (aa21 * delz2) + (aa22 * delz1);
-
-      b1 = ba_k1[type] * dtheta / r1;
-      b2 = ba_k2[type] * dtheta / r2;
-
-      f1[0] -= vx11 + b1*delx1 + vx12;
-      f1[1] -= vy11 + b1*dely1 + vy12;
-      f1[2] -= vz11 + b1*delz1 + vz12;
-
-      f3[0] -= vx21 + b2*delx2 + vx22;
-      f3[1] -= vy21 + b2*dely2 + vy22;
-      f3[2] -= vz21 + b2*delz2 + vz22;
-
-      //if (eflag) eangle += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
-      if (eflag) eangle = ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
-
-      printf("Stretch-Bend: %ld %d %d: eng %g\n",
-             atom->tag[i1],atom->tag[i2],atom->tag[i3],eangle);
-    }
-
-    // apply force to each of 3 atoms
-
-    if (newton_bond || i1 < nlocal) {
-      f[i1][0] += f1[0];
-      f[i1][1] += f1[1];
-      f[i1][2] += f1[2];
-    }
-
-    if (newton_bond || i2 < nlocal) {
-      f[i2][0] -= f1[0] + f3[0];
-      f[i2][1] -= f1[1] + f3[1];
-      f[i2][2] -= f1[2] + f3[2];
-    }
-
-    if (newton_bond || i3 < nlocal) {
-      f[i3][0] += f3[0];
-      f[i3][1] += f3[1];
-      f[i3][2] += f3[2];
-    }
-
-    if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
-                         delx1,dely1,delz1,delx2,dely2,delz2);
+    if (ba_k1[type] != 0.0)
+      tinker_bondangle(i1,i2,i3,type,eflag);
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void AngleAmoeba::anglep(int i1, int i2, int i3, int type, int eflag)
+void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
+{
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double rsq1,r1,rsq2,r2,c,s,dtheta;
+  double dr1,dr2,aa1,aa2,b1,b2;
+  double aa11,aa12,aa21,aa22;
+  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
+  double eangle,f1[3],f3[3];
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  // 1st bond
+
+  delx1 = x[i1][0] - x[i2][0];
+  dely1 = x[i1][1] - x[i2][1];
+  delz1 = x[i1][2] - x[i2][2];
+
+  rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+  r1 = sqrt(rsq1);
+
+  // 2nd bond
+  
+  delx2 = x[i3][0] - x[i2][0];
+  dely2 = x[i3][1] - x[i2][1];
+  delz2 = x[i3][2] - x[i2][2];
+
+  rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+  r2 = sqrt(rsq2);
+
+  // angle (cos and sin)
+  
+  c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  dtheta = acos(c) - theta0[type];
+
+  // force & energy for bond-angle term
+
+  dr1 = r1 - ba_r1[type];
+  dr2 = r2 - ba_r2[type];
+
+  aa1 = s * dr1 * ba_k1[type];
+  aa2 = s * dr2 * ba_k2[type];
+
+  aa11 = aa1 * c / rsq1;
+  aa12 = -aa1 / (r1 * r2);
+  aa21 = aa2 * c / rsq1;
+  aa22 = -aa2 / (r1 * r2);
+
+  vx11 = (aa11 * delx1) + (aa12 * delx2);
+  vx12 = (aa21 * delx1) + (aa22 * delx2);
+  vy11 = (aa11 * dely1) + (aa12 * dely2);
+  vy12 = (aa21 * dely1) + (aa22 * dely2);
+  vz11 = (aa11 * delz1) + (aa12 * delz2);
+  vz12 = (aa21 * delz1) + (aa22 * delz2);
+
+  aa11 = aa1 * c / rsq2;
+  aa21 = aa2 * c / rsq2;
+
+  vx21 = (aa11 * delx2) + (aa12 * delx1);
+  vx22 = (aa21 * delx2) + (aa22 * delx1);
+  vy21 = (aa11 * dely2) + (aa12 * dely1);
+  vy22 = (aa21 * dely2) + (aa22 * dely1);
+  vz21 = (aa11 * delz2) + (aa12 * delz1);
+  vz22 = (aa21 * delz2) + (aa22 * delz1);
+
+  b1 = ba_k1[type] * dtheta / r1;
+  b2 = ba_k2[type] * dtheta / r2;
+
+  f1[0] -= vx11 + b1*delx1 + vx12;
+  f1[1] -= vy11 + b1*dely1 + vy12;
+  f1[2] -= vz11 + b1*delz1 + vz12;
+  
+  f3[0] -= vx21 + b2*delx2 + vx22;
+  f3[1] -= vy21 + b2*dely2 + vy22;
+  f3[2] -= vz21 + b2*delz2 + vz22;
+
+  eangle = 0.0;
+  if (eflag) eangle = ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
+  // apply force to each of 3 atoms
+
+  if (newton_bond || i1 < nlocal) {
+    f[i1][0] += f1[0];
+    f[i1][1] += f1[1];
+    f[i1][2] += f1[2];
+  }
+
+  if (newton_bond || i2 < nlocal) {
+    f[i2][0] -= f1[0] + f3[0];
+    f[i2][1] -= f1[1] + f3[1];
+    f[i2][2] -= f1[2] + f3[2];
+  }
+
+  if (newton_bond || i3 < nlocal) {
+    f[i3][0] += f3[0];
+    f[i3][1] += f3[1];
+    f[i3][2] += f3[2];
+  }
+
+  if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+                       delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::tinker_angle(int i1, int i2, int i3, int type, int eflag)
+{
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double eangle,f1[3],f3[3];
+  double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle;
+  double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
+  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
+  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  // 1st bond
+
+  delx1 = x[i1][0] - x[i2][0];
+  dely1 = x[i1][1] - x[i2][1];
+  delz1 = x[i1][2] - x[i2][2];
+
+  rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+  r1 = sqrt(rsq1);
+
+  // 2nd bond
+  
+  delx2 = x[i3][0] - x[i2][0];
+  dely2 = x[i3][1] - x[i2][1];
+  delz2 = x[i3][2] - x[i2][2];
+
+  rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+  r2 = sqrt(rsq2);
+
+  // angle (cos and sin)
+  
+  c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+  
+  // force & energy for angle term
+
+  dtheta = acos(c) - theta0[type];
+  dtheta2 = dtheta*dtheta;
+  dtheta3 = dtheta2*dtheta;
+  dtheta4 = dtheta3*dtheta;
+  dtheta5 = dtheta4*dtheta;
+  dtheta6 = dtheta5*dtheta;
+
+  de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
+    4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
+
+  a = -de_angle*s;
+  a11 = a*c / rsq1;
+  a12 = -a / (r1*r2);
+  a22 = a*c / rsq2;
+  
+  f1[0] = a11*delx1 + a12*delx2;
+  f1[1] = a11*dely1 + a12*dely2;
+  f1[2] = a11*delz1 + a12*delz2;
+  
+  f3[0] = a22*delx2 + a12*delx1;
+  f3[1] = a22*dely2 + a12*dely1;
+  f3[2] = a22*delz2 + a12*delz1;
+
+  eangle = 0.0;
+  if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
+               k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+  // apply force to each of 3 atoms
+
+  if (newton_bond || i1 < nlocal) {
+    f[i1][0] += f1[0];
+    f[i1][1] += f1[1];
+    f[i1][2] += f1[2];
+  }
+
+  if (newton_bond || i2 < nlocal) {
+    f[i2][0] -= f1[0] + f3[0];
+    f[i2][1] -= f1[1] + f3[1];
+    f[i2][2] -= f1[2] + f3[2];
+  }
+
+  if (newton_bond || i3 < nlocal) {
+    f[i3][0] += f3[0];
+    f[i3][1] += f3[1];
+    f[i3][2] += f3[2];
+  }
+
+  if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+                       delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
 {
   int i4;
   tagint i1tag,i3tag,i4tag;
@@ -360,8 +435,9 @@ void AngleAmoeba::anglep(int i1, int i2, int i3, int type, int eflag)
   deddt = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
     4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
 
-  //if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
-  //             k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
+  eangle = 0.0;
+  if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
+               k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
 
   // chain rule terms for first derivative components
 
diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
index 0fa50880e9..59160c02bd 100644
--- a/src/AMOEBA/angle_amoeba.h
+++ b/src/AMOEBA/angle_amoeba.h
@@ -42,7 +42,9 @@ class AngleAmoeba : public Angle {
   double *ba_k1, *ba_k2, *ba_r1, *ba_r2;
   int *setflag_a, *setflag_ba;
 
-  void anglep(int, int, int, int, int);
+  void tinker_angle(int, int, int, int, int);
+  void tinker_anglep(int, int, int, int, int);
+  void tinker_bondangle(int, int, int, int, int);
   void allocate();
 };
 

From 6c85c7f7da66d4d57c753b8653333ab22ca2955e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 20 Dec 2021 11:50:11 -0700
Subject: [PATCH 058/585] tweak input test script

---
 examples/amoeba/in.ubiquitin | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 914032fd2a..66ab107f79 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -4,7 +4,7 @@ units           real
 boundary        p p p
 atom_modify     sort 0 0.0
 
-atom_style amoeba
+atom_style      amoeba
 
 bond_style      class2
 angle_style     amoeba
@@ -43,4 +43,4 @@ fix             fqxfer all store/state 0 fx fy fz
 
 # zero step run
 
-run             0
+run              0

From 75f60fc30aae3269913261d4f94fe7193b12ea89 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 20 Dec 2021 13:16:36 -0700
Subject: [PATCH 059/585] document improper amoeba better

---
 src/AMOEBA/improper_amoeba.cpp | 11 +++++++++--
 1 file changed, 9 insertions(+), 2 deletions(-)

diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index abdc3bf811..0f6bb6705c 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -75,6 +75,11 @@ void ImproperAmoeba::compute(int eflag, int vflag)
   int nlocal = atom->nlocal;
   int newton_bond = force->newton_bond;
 
+  // conversion factors for radians to degrees and vice versa
+
+  double rad2degree = 180.0/MY_PI;
+  double prefactor = 1.0 / (rad2degree*rad2degree);
+
   for (n = 0; n < nimproperlist; n++) {
 
     // in Tinker code, atom1 = D, atom2 = B, atom3 = A, atom4 = C
@@ -136,13 +141,15 @@ void ImproperAmoeba::compute(int eflag, int vflag)
 
     sine = fabs(ee) / sqrt(cc*rdb2);
     sine = MIN(1.0,sine);
-    angle = 180.0/MY_PI * asin(sine);   // angle = degrees
 
+    // angle needs to be in degrees for Tinker formulas
+    // b/c opbend_3456 coeffs are in mixed units
+
+    angle = rad2degree * asin(sine);
     dt = angle;
     dt2 = dt * dt;
     dt3 = dt2 * dt;
     dt4 = dt2 * dt2;
-    double prefactor = 1.0 / (180.0/MY_PI) / (180.0/MY_PI);
     e = prefactor * k[type] * dt2 * (1.0 + opbend_cubic*dt + opbend_quartic*dt2 + 
                          opbend_pentic*dt3 + opbend_sextic*dt4);
     eimproper += e;

From addb8948f9a922e095d8184c59d6f7ffeab30b27 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 23 Dec 2021 15:01:41 -0700
Subject: [PATCH 060/585] Able to run dynamics smoothly, does not conserve
 energy, but maybe that is a feature

---
 examples/snap/in.grid.pair    |  25 +++++--
 src/ML-SNAP/pair_sna_grid.cpp | 125 +++++++++++++++++++++++++++++++++-
 src/compute_grid_local.h      |   2 +-
 src/pair_grid.cpp             |  19 ++++--
 src/pair_grid.h               |   2 +-
 5 files changed, 158 insertions(+), 15 deletions(-)

diff --git a/examples/snap/in.grid.pair b/examples/snap/in.grid.pair
index e2143427e6..99c9623f7d 100644
--- a/examples/snap/in.grid.pair
+++ b/examples/snap/in.grid.pair
@@ -2,10 +2,14 @@
 
 # Initialize simulation
 
-variable nsteps index 0
+variable dt index 0.5e-5
+variable nthermo index 100
+variable nsteps index 10000
 variable nrep index 3
-variable a index 3.316
+variable a index 3.0
 variable ngrid index 2
+variable t index 300
+variable del index 0.1
 
 units		metal
 
@@ -31,7 +35,7 @@ lattice		custom $a &
 region		box block 0 ${nx} 0 ${ny} 0 ${nz}
 create_box	1 box
 create_atoms	1 box
-
+displace_atoms  all random ${del} ${del} ${del} 12345 
 mass 1 180.88
 
 write_dump all custom test.dump id type x y z
@@ -56,6 +60,17 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
 pair_coeff * * Al
 
 thermo_style    custom step temp epair emol etotal press
-neighbor	0.0 nsq
+thermo ${nthermo}
+thermo_modify norm yes
 
-run 10
+# Set up NVE run
+
+timestep ${dt}
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create $t 4928459 loop geom
+fix 1 all nve
+run ${nsteps}
diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
index 5be3bf98d6..c84dcaf467 100644
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -85,19 +85,25 @@ void PairSNAGrid::init_list(int /*id*/, NeighList *ptr)
 
 void PairSNAGrid::compute(int eflag, int vflag)
 {
+  double fij[3];
+  
   ev_init(eflag,vflag);
 
   // compute sna for each gridpoint
 
   double** const x = atom->x;
+  double **f = atom->f;
   const int* const mask = atom->mask;
   int * const type = atom->type;
   const int ntotal = atom->nlocal + atom->nghost;
 
-  // insure rij, inside, and typej are of size jnum
+  // insure rij, inside, and typej are of size ntotal
   
   snaptr->grow_rij(ntotal);
 
+  // first generate fingerprint,
+  // which allows calculation of beta
+  
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
@@ -153,6 +159,7 @@ void PairSNAGrid::compute(int eflag, int vflag)
 	    snaptr->blist[icoeff];
 
 	// quadratic contributions
+	// untested
 
 	if (quadraticflag) {
 	  int ncount = ncoeff;
@@ -167,7 +174,123 @@ void PairSNAGrid::compute(int eflag, int vflag)
 	}
       }
 
+  // this is a proxy for a call to the energy model
+  // beta is dE/dB^i, the derivative of the total
+  // energy w.r.t. to descriptors of grid point i
+  
+  compute_beta();
+  
+  // second compute forces using beta
+  
+  int igrid = 0;
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+	double xgrid[3];
+	grid2x(ix, iy, iz, xgrid);
+	const double xtmp = xgrid[0];
+	const double ytmp = xgrid[1];
+	const double ztmp = xgrid[2];
+
+	// currently, all grid points are type 1
+	
+	const int itype = 1;
+	int ielem = 0;
+	if (chemflag)
+	  ielem = map[itype];
+	const double radi = radelem[itype];
+
+	// rij[][3] = displacements between atom I and those neighbors
+	// inside = indices of neighbors of I within cutoff
+	// typej = types of neighbors of I within cutoff
+
+	int ninside = 0;
+	for (int j = 0; j < ntotal; j++) {
+
+	  const double delx = xtmp - x[j][0];
+	  const double dely = ytmp - x[j][1];
+	  const double delz = ztmp - x[j][2];
+	  const double rsq = delx*delx + dely*dely + delz*delz;
+	  int jtype = type[j];
+	  int jelem = 0;
+	  if (chemflag)
+	    jelem = map[jtype];
+	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
+	    snaptr->rij[ninside][0] = delx;
+	    snaptr->rij[ninside][1] = dely;
+	    snaptr->rij[ninside][2] = delz;
+	    snaptr->inside[ninside] = j;
+	    snaptr->wj[ninside] = wjelem[jtype];
+	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
+	    snaptr->element[ninside] = jelem; // element index for multi-element snap
+	    ninside++;
+	  }
+	}
+
+	// compute Ui, Yi for atom I
+	
+	if (chemflag)
+	  snaptr->compute_ui(ninside, ielem);
+	else
+	  snaptr->compute_ui(ninside, 0);
+
+	// for neighbors of I within cutoff:
+	// compute Fij = dEi/dRj = -dEi/dRi
+	// add to Fi, subtract from Fj
+	// scaling is that for type I
+
+	snaptr->compute_yi(beta[igrid]);
+
+	for (int jj = 0; jj < ninside; jj++) {
+	  int j = snaptr->inside[jj];
+	  if (chemflag)
+	    snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj],
+				   snaptr->rcutij[jj],jj, snaptr->element[jj]);
+	  else
+	    snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj],
+				   snaptr->rcutij[jj],jj, 0);
+
+	  snaptr->compute_deidrj(fij);
+
+	  f[j][0] -= fij[0];
+	  f[j][1] -= fij[1];
+	  f[j][2] -= fij[2];
+
+	  // tally per-atom virial contribution
+
+	  if (vflag)
+	    ev_tally_xyz(-1,j,atom->nlocal,force->newton_pair,0.0,0.0,
+			 fij[0],fij[1],fij[2],
+			 -snaptr->rij[jj][0],-snaptr->rij[jj][1],
+			 -snaptr->rij[jj][2]);
+	}
+
+	// tally energy contribution
+
+	if (eflag) {
+
+	  // get descriptors again
+
+	  snaptr->compute_zi();
+	  snaptr->compute_bi(ielem);
+	  
+	  // evdwl = energy of atom I, sum over coeffs_k * Bi_k
+
+	  double evdwl = 0.0;
+
+	  // E = beta.B 
+
+	  for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+	    evdwl += beta[igrid][icoeff]*snaptr->blist[icoeff];
+	  
+	  ev_tally_full(-1,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
+
+	}
+	igrid++;
+      }
+
   if (vflag_fdotr) virial_fdotr_compute();
+  
 }
 
 
diff --git a/src/compute_grid_local.h b/src/compute_grid_local.h
index 6189e5b27d..b3d2f4cd94 100644
--- a/src/compute_grid_local.h
+++ b/src/compute_grid_local.h
@@ -34,7 +34,7 @@ class ComputeGridLocal : public Compute {
   int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
   int ngridlocal;                      // number of local grid points
   int nvalues;                         // number of values per grid point
-  double ****gridlocal;                // local grid
+  double ****gridlocal;                // local grid, redundant w.r.t. alocal
   double **alocal;                     // pointer to Compute::array_local
   int triclinic;                       // triclinic flag
   double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)
diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp
index 3f88635ecf..1f17553055 100644
--- a/src/pair_grid.cpp
+++ b/src/pair_grid.cpp
@@ -23,12 +23,14 @@
 #include "error.h"
 #include "comm.h"
 
+#define BETA_CONST 1.0e-2
+
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
 PairGrid::PairGrid(LAMMPS *lmp) :
-  Pair(lmp), gridlocal(nullptr), alocal(nullptr)
+  Pair(lmp), gridlocal(nullptr), alocal(nullptr), beta(nullptr)
 {
   single_enable = 0;
   restartinfo = 0;
@@ -50,9 +52,6 @@ PairGrid::PairGrid(LAMMPS *lmp) :
 PairGrid::~PairGrid()
 {
   if (copymode) return;
-
-  memory->destroy(beta);
-
   deallocate_grid();
 }
 
@@ -91,6 +90,7 @@ void PairGrid::allocate_grid()
     memory->create4d_offset(gridlocal,ndesc,nzlo,nzhi,nylo,nyhi,
 			    nxlo,nxhi,"pair/grid:gridlocal");
     memory->create(alocal, ngridlocal, ndesc, "pair/grid:alocal");
+    memory->create(beta, ngridlocal, ndesc-ndesc_base, "pair/grid:beta");
   }
 }
 
@@ -104,6 +104,7 @@ void PairGrid::deallocate_grid()
     gridlocal_allocated = 0;
     memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
     memory->destroy(alocal);
+    memory->destroy(beta);
   }
 }
 
@@ -234,17 +235,21 @@ void PairGrid::copy_gridlocal_to_local_array()
 }
 
 /* ----------------------------------------------------------------------
-   get beta from someplace
+   calculate beta
 ------------------------------------------------------------------------- */
 
+  // this is a proxy for a call to the energy model
+  // beta is dE/dB^i, the derivative of the total
+  // energy w.r.t. to descriptors of grid point i
+
 void PairGrid::compute_beta()
 {
   int igrid = 0;
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
-	for (int icol = ndesc_base; icol < ndesc; icol++)
-	  beta[igrid][icol] = 1.0;
+	for (int icol = 0; icol < ndesc-ndesc_base; icol++)
+	  beta[igrid][icol] = BETA_CONST;
 	igrid++;
       }
 }
diff --git a/src/pair_grid.h b/src/pair_grid.h
index 97799a5c30..b5bf7ad9ef 100644
--- a/src/pair_grid.h
+++ b/src/pair_grid.h
@@ -44,7 +44,7 @@ class PairGrid : public Pair {
   int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
   int ngridlocal;                      // number of local grid points
   int nvalues;                         // number of values per grid point
-  double ****gridlocal;                // local grid
+  double ****gridlocal;                // local grid, redundant w.r.t. alocal
   double **alocal;                     // pointer to Compute::array_local
   int triclinic;                       // triclinic flag
   double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)

From 19d469222a6450d0bf8f90358f50a248ff6a6ee7 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 23 Dec 2021 16:28:25 -0700
Subject: [PATCH 061/585] Added test for energy conservation

---
 examples/snap/econs.py     | 16 ++++++++++++++++
 examples/snap/in.grid.pair | 27 +++++++++++++++++++++------
 2 files changed, 37 insertions(+), 6 deletions(-)
 create mode 100644 examples/snap/econs.py

diff --git a/examples/snap/econs.py b/examples/snap/econs.py
new file mode 100644
index 0000000000..2e7167daca
--- /dev/null
+++ b/examples/snap/econs.py
@@ -0,0 +1,16 @@
+import lammps
+
+infile = "in.grid.pair"
+faclist = [0.002, 0.005, 0.01, 0.02, 0.05, 0.1, 0.2, 0.5]
+
+print("# Timestep DeltaE DeltaE/Timestep^2")
+for fac in faclist:
+    cmdlist = ["-screen","none","-var","dtfac", "%g" % fac]
+    lmp = lammps.lammps(cmdargs = cmdlist)
+    lmp.file(infile)
+    dt = lmp.extract_global("dt", lammps.LAMMPS_DOUBLE)
+    de = lmp.extract_fix("avede", lammps.LMP_STYLE_GLOBAL, lammps.LMP_TYPE_SCALAR)
+    dedt2 = de/dt**2
+    print(f"{dt} {de} {dedt2}")
+    
+    
diff --git a/examples/snap/in.grid.pair b/examples/snap/in.grid.pair
index 99c9623f7d..e4cf3e3298 100644
--- a/examples/snap/in.grid.pair
+++ b/examples/snap/in.grid.pair
@@ -1,10 +1,16 @@
 # Demonstrate pair style base on sna/grid
+# Test energy conservation
+# Choose dtfac in the range [0.01,Infinity]
+# Large dtfac means small timestep, while
+# keeping trajectory output interval fixed
+# Variable etotdelta measures change in (PE+KE)/natoms
 
 # Initialize simulation
 
-variable dt index 0.5e-5
-variable nthermo index 100
-variable nsteps index 10000
+variable dtfac index 1
+variable dt equal 0.5e-3/${dtfac}
+variable nthermo equal 1000*${dtfac}
+variable nsteps equal 1000*${dtfac}
 variable nrep index 3
 variable a index 3.0
 variable ngrid index 2
@@ -35,8 +41,9 @@ lattice		custom $a &
 region		box block 0 ${nx} 0 ${ny} 0 ${nz}
 create_box	1 box
 create_atoms	1 box
-displace_atoms  all random ${del} ${del} ${del} 12345 
 mass 1 180.88
+displace_atoms  all random ${del} ${del} ${del} 12345 
+velocity all create $t 4928459 loop geom
 
 write_dump all custom test.dump id type x y z
 
@@ -59,7 +66,16 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
 	quadraticflag ${quad} switchflag ${switch}
 pair_coeff * * Al
 
-thermo_style    custom step temp epair emol etotal press
+thermo ${nthermo}
+thermo_modify norm yes
+
+run 0
+
+variable etot0 equal etotal
+variable etotdelta equal abs(etotal-${etot0})/atoms
+fix avede all ave/time 1 ${nthermo} ${nthermo} v_etotdelta
+
+thermo_style    custom step temp epair ke etotal press v_etotdelta f_avede 
 thermo ${nthermo}
 thermo_modify norm yes
 
@@ -71,6 +87,5 @@ neigh_modify once no every 1 delay 0 check yes
 
 # Run MD
 
-velocity all create $t 4928459 loop geom
 fix 1 all nve
 run ${nsteps}

From 6de9c09730d9b0e9569d44be0f863fd2cdeb397b Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 23 Dec 2021 16:35:30 -0700
Subject: [PATCH 062/585] Tweaked econs.py

---
 examples/snap/econs.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/snap/econs.py b/examples/snap/econs.py
index 2e7167daca..aece097622 100644
--- a/examples/snap/econs.py
+++ b/examples/snap/econs.py
@@ -1,7 +1,7 @@
 import lammps
 
 infile = "in.grid.pair"
-faclist = [0.002, 0.005, 0.01, 0.02, 0.05, 0.1, 0.2, 0.5]
+faclist = [0.001,0.002, 0.005, 0.01, 0.02, 0.05, 0.1, 0.2, 0.5]
 
 print("# Timestep DeltaE DeltaE/Timestep^2")
 for fac in faclist:

From 567c5c733465f891e39e333b877e368f12596b3d Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 23 Dec 2021 16:37:23 -0700
Subject: [PATCH 063/585] Fixed sign error that now gives wonderful energy
 conservation

---
 src/ML-SNAP/pair_sna_grid.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
index c84dcaf467..43a07b48e4 100644
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -252,9 +252,9 @@ void PairSNAGrid::compute(int eflag, int vflag)
 
 	  snaptr->compute_deidrj(fij);
 
-	  f[j][0] -= fij[0];
-	  f[j][1] -= fij[1];
-	  f[j][2] -= fij[2];
+	  f[j][0] += fij[0];
+	  f[j][1] += fij[1];
+	  f[j][2] += fij[2];
 
 	  // tally per-atom virial contribution
 

From 57aedc500ee7a99fe290f53b3103286427288886 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 23 Dec 2021 17:40:29 -0700
Subject: [PATCH 064/585] Added a numerical force test, not automated

---
 examples/snap/in.fnum | 63 +++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 63 insertions(+)
 create mode 100644 examples/snap/in.fnum

diff --git a/examples/snap/in.fnum b/examples/snap/in.fnum
new file mode 100644
index 0000000000..addb9827d0
--- /dev/null
+++ b/examples/snap/in.fnum
@@ -0,0 +1,63 @@
+# Demonstrate pair style base on sna/grid
+# Check numerical forces
+
+variable nrep index 3
+variable a index 3.0
+variable ngrid index 2
+variable del index 0.1
+variable fdelta index 0.0001
+
+units		metal
+
+atom_modify map yes
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice		custom $a &
+		a1 1 0 0 &
+		a2 0 1 0  &
+		a3 0 0 1 &
+		basis 0 0 0 &
+		basis 0.5 0.5 0.5 &
+#		origin 0.25 0.25 0.25
+#		origin 0.25e-3 0.25e-3 0.25e-3
+
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	1 box
+create_atoms	1 box
+mass 1 180.88
+displace_atoms  all random ${del} ${del} ${del} 12345 
+
+# define grid compute and atom compute
+
+group 		snapgroup type 1
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quad equal 0
+variable 	switch equal 1
+
+pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
+	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
+	quadraticflag ${quad} switchflag ${switch}
+pair_coeff * * Al
+
+fix fnum all numdiff 1 ${fdelta}
+variable fz1 equal fz[1]
+variable fnumz1 equal f_fnum[1][3]
+variable ferrz1 equal f_fnum[1][3]-fz[1]
+thermo_style custom v_fz1 v_fnumz1 v_ferrz1
+thermo_modify norm yes
+
+run 0

From 4a7f726395ff720145219a6a0a09d4e5fc6e6ec8 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 23 Dec 2021 17:40:59 -0700
Subject: [PATCH 065/585] Minor tweak

---
 examples/snap/in.grid.pair | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/examples/snap/in.grid.pair b/examples/snap/in.grid.pair
index e4cf3e3298..128da2ad7a 100644
--- a/examples/snap/in.grid.pair
+++ b/examples/snap/in.grid.pair
@@ -70,7 +70,6 @@ thermo ${nthermo}
 thermo_modify norm yes
 
 run 0
-
 variable etot0 equal etotal
 variable etotdelta equal abs(etotal-${etot0})/atoms
 fix avede all ave/time 1 ${nthermo} ${nthermo} v_etotdelta
@@ -87,5 +86,5 @@ neigh_modify once no every 1 delay 0 check yes
 
 # Run MD
 
-fix 1 all nve
+fix mynve all nve
 run ${nsteps}

From ad307fb7849e408edad0b5aa8bef7614386e683f Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 30 Dec 2021 11:43:32 -0700
Subject: [PATCH 066/585] Added script for RMSE on numerical forces

---
 examples/snap/fnum.py | 24 ++++++++++++++++++++++++
 1 file changed, 24 insertions(+)
 create mode 100644 examples/snap/fnum.py

diff --git a/examples/snap/fnum.py b/examples/snap/fnum.py
new file mode 100644
index 0000000000..bde45b042c
--- /dev/null
+++ b/examples/snap/fnum.py
@@ -0,0 +1,24 @@
+import lammps
+
+def sqerr(a,b):
+    return (a[0]-b[0])**2+(a[1]-b[1])**2+(a[2]-b[2])**2
+
+infile = "in.fnum"
+
+fdeltalist = [1.0e-2,1.0e-3,1.0e-4,1.0e-5,1.0e-6,1.0e-7,1.0e-8,1.0e-9,1.0e-10]
+
+print("Fdelta RMSE")
+for fdelta in fdeltalist:
+    cmdlist = ["-screen","none","-var","fdelta",f'{fdelta}']
+    lmp = lammps.lammps(cmdargs = cmdlist)
+    lmp.file(infile)
+    natoms = lmp.get_natoms()
+
+    f = lmp.extract_atom("f")
+    fnum = lmp.extract_fix("fnum", lammps.LMP_STYLE_ATOM, lammps.LMP_TYPE_ARRAY)
+
+    sumsq = 0
+    for i in range(natoms):
+        sumsq += sqerr(fnum[i],f[i])
+    rmse = (sumsq/natoms)**0.5
+    print(f"{fdelta} {rmse}")

From 0e8287730271cd3256832ab9249d6fa40ac1da43 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 30 Dec 2021 11:51:16 -0700
Subject: [PATCH 067/585] Tweak

---
 examples/snap/fnum.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/snap/fnum.py b/examples/snap/fnum.py
index bde45b042c..9f496861cc 100644
--- a/examples/snap/fnum.py
+++ b/examples/snap/fnum.py
@@ -18,7 +18,7 @@ for fdelta in fdeltalist:
     fnum = lmp.extract_fix("fnum", lammps.LMP_STYLE_ATOM, lammps.LMP_TYPE_ARRAY)
 
     sumsq = 0
-    for i in range(natoms):
+    for i in range(nlocal):
         sumsq += sqerr(fnum[i],f[i])
     rmse = (sumsq/natoms)**0.5
     print(f"{fdelta} {rmse}")

From 499bae77bdc3f0ad2521f76a6832c72e55f6b526 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 30 Dec 2021 12:02:53 -0700
Subject: [PATCH 068/585] Tweak

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

diff --git a/examples/snap/fnum.py b/examples/snap/fnum.py
index 9f496861cc..83bdbba503 100644
--- a/examples/snap/fnum.py
+++ b/examples/snap/fnum.py
@@ -12,7 +12,7 @@ for fdelta in fdeltalist:
     cmdlist = ["-screen","none","-var","fdelta",f'{fdelta}']
     lmp = lammps.lammps(cmdargs = cmdlist)
     lmp.file(infile)
-    natoms = lmp.get_natoms()
+    nlocal = lmp.extract_global("nlocal")
 
     f = lmp.extract_atom("f")
     fnum = lmp.extract_fix("fnum", lammps.LMP_STYLE_ATOM, lammps.LMP_TYPE_ARRAY)
@@ -20,5 +20,5 @@ for fdelta in fdeltalist:
     sumsq = 0
     for i in range(nlocal):
         sumsq += sqerr(fnum[i],f[i])
-    rmse = (sumsq/natoms)**0.5
+    rmse = (sumsq/nlocal)**0.5
     print(f"{fdelta} {rmse}")

From 82b7b2f3ea641daaff87dd2659dc881bbcc585ef Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Tue, 4 Jan 2022 14:02:29 -0700
Subject: [PATCH 069/585] Simplified access of force errors

---
 examples/snap/fnum.py | 14 ++------------
 examples/snap/in.fnum |  8 +++-----
 2 files changed, 5 insertions(+), 17 deletions(-)

diff --git a/examples/snap/fnum.py b/examples/snap/fnum.py
index 83bdbba503..1e50e49b09 100644
--- a/examples/snap/fnum.py
+++ b/examples/snap/fnum.py
@@ -1,8 +1,5 @@
 import lammps
 
-def sqerr(a,b):
-    return (a[0]-b[0])**2+(a[1]-b[1])**2+(a[2]-b[2])**2
-
 infile = "in.fnum"
 
 fdeltalist = [1.0e-2,1.0e-3,1.0e-4,1.0e-5,1.0e-6,1.0e-7,1.0e-8,1.0e-9,1.0e-10]
@@ -12,13 +9,6 @@ for fdelta in fdeltalist:
     cmdlist = ["-screen","none","-var","fdelta",f'{fdelta}']
     lmp = lammps.lammps(cmdargs = cmdlist)
     lmp.file(infile)
-    nlocal = lmp.extract_global("nlocal")
-
-    f = lmp.extract_atom("f")
-    fnum = lmp.extract_fix("fnum", lammps.LMP_STYLE_ATOM, lammps.LMP_TYPE_ARRAY)
-
-    sumsq = 0
-    for i in range(nlocal):
-        sumsq += sqerr(fnum[i],f[i])
-    rmse = (sumsq/nlocal)**0.5
+    faverrsq = lmp.extract_compute("faverrsq", lammps.LMP_STYLE_GLOBAL, lammps.LMP_TYPE_SCALAR)
+    rmse = faverrsq**0.5
     print(f"{fdelta} {rmse}")
diff --git a/examples/snap/in.fnum b/examples/snap/in.fnum
index addb9827d0..1298e9aed9 100644
--- a/examples/snap/in.fnum
+++ b/examples/snap/in.fnum
@@ -54,10 +54,8 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
 pair_coeff * * Al
 
 fix fnum all numdiff 1 ${fdelta}
-variable fz1 equal fz[1]
-variable fnumz1 equal f_fnum[1][3]
-variable ferrz1 equal f_fnum[1][3]-fz[1]
-thermo_style custom v_fz1 v_fnumz1 v_ferrz1
-thermo_modify norm yes
+variable ferrsq atom (fx-f_fnum[1])^2+(fy-f_fnum[2])^2+(fz-f_fnum[3])^2
+compute faverrsq all reduce ave v_ferrsq
+thermo_style custom c_faverrsq
 
 run 0

From 1f456a447cddbdb250e95108cca24dda80f5f1b3 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 3 Mar 2022 09:23:33 -0700
Subject: [PATCH 070/585] add support for Urey-Bradley H-H bonds

---
 examples/amoeba/data.ubiquitin   | 12582 +++++++----------------------
 tools/tinker/data.py             |   376 +
 tools/{ => tinker}/tinker2lmp.py |    96 +-
 3 files changed, 3310 insertions(+), 9744 deletions(-)
 create mode 100644 tools/tinker/data.py
 rename tools/{ => tinker}/tinker2lmp.py (92%)

diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index bf83af9f73..4151ae36a8 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -1,12 +1,12 @@
-LAMMPS data file created from Tinker ubiquitin2.xyz and amoeba_ubiquitin2.prm files
+LAMMPS data file created from Tinker ubiquitin.xyz and amoeba_ubiquitin.prm files
 
 9737 atoms
-6908 bonds
+9743 bonds
 5094 angles
 3297 dihedrals
 651 impropers
 6 atom types
-48 bond types
+49 bond types
 111 angle types
 189 dihedral types
 33 improper types
@@ -16673,6 +16673,2841 @@ Bonds
 6906 48 9732 9734
 6907 48 9735 9736
 6908 48 9735 9737
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@@ -25775,6 +28610,7 @@ Bond Coeffs
 46 1.081 370.5 -944.775 1405.3528125
 47 1.509 345.0 -879.75 1308.628125
 48 0.9572 556.85 -1419.9675 2112.20165625
+49 -7.6 1.5537 0.0 0.0
 
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@@ -26231,9743 +29067,3 @@ BondAngle Coeffs
 109 11.5 11.5 1.112 1.509
 110 18.7 18.7 1.509 1.2553
 111 0.0 0.0 0.0 0.0
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diff --git a/tools/tinker/data.py b/tools/tinker/data.py
new file mode 100644
index 0000000000..2932eee8e3
--- /dev/null
+++ b/tools/tinker/data.py
@@ -0,0 +1,376 @@
+# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+#
+# Copyright (2005) Sandia Corporation.  Under the terms of Contract
+# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+# certain rights in this software.  This software is distributed under 
+# the GNU General Public License.
+
+# data tool
+
+oneline = "Read, write, manipulate LAMMPS data files"
+
+docstr = """
+d = data("data.poly")            read a LAMMPS data file, can be gzipped
+d = data()			 create an empty data file
+
+d.map(1,"id",3,"x")              assign names to atom columns (1-N)
+
+coeffs = d.get("Pair Coeffs")    extract info from data file section
+q = d.get("Atoms",4)
+
+  1 arg = all columns returned as 2d array of floats
+  2 args = Nth column returned as vector of floats
+
+d.reorder("Atoms",1,3,2,4,5)     reorder columns (1-N) in a data file section
+
+  1,3,2,4,5 = new order of previous columns, can delete columns this way
+
+d.title = "My LAMMPS data file"	 set title of the data file
+d.headers["atoms"] = 1500        set a header value
+d.sections["Bonds"] = lines      set a section to list of lines (with newlines)
+d.delete("bonds")		 delete a keyword or section of data file
+d.delete("Bonds")
+d.replace("Atoms",5,vec)      	 replace Nth column of section with vector
+d.newxyz(dmp,1000)		 replace xyz in Atoms with xyz of snapshot N
+
+  newxyz assumes id,x,y,z are defined in both data and dump files
+    also replaces ix,iy,iz if they are defined
+  
+index,time,flag = d.iterator(0/1)          loop over single data file snapshot
+time,box,atoms,bonds,tris,lines = d.viz(index)   return list of viz objects
+
+  iterator() and viz() are compatible with equivalent dump calls
+  iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
+    index = timestep index within dump object (only 0 for data file)
+    time = timestep value (only 0 for data file)
+    flag = -1 when iteration is done, 1 otherwise
+  viz() returns info for specified timestep index (must be 0)
+    time = 0
+    box = [xlo,ylo,zlo,xhi,yhi,zhi]
+    atoms = id,type,x,y,z for each atom as 2d array
+    bonds = id,type,x1,y1,z1,x2,y2,z2,t1,t2 for each bond as 2d array
+      NULL if bonds do not exist
+    tris = NULL
+    lines = NULL
+    
+d.write("data.new")             write a LAMMPS data file
+"""
+
+# History
+#   8/05, Steve Plimpton (SNL): original version
+#   11/07, added triclinic box support
+
+# ToDo list
+
+# Variables
+#   title = 1st line of data file
+#   names = dictionary with atom attributes as keys, col #s as values 
+#   headers = dictionary with header name as key, value or tuple as values
+#   sections = dictionary with section name as key, array of lines as values
+#   nselect = 1 = # of snapshots
+
+# Imports and external programs
+
+from os import popen
+
+try: tmp = PIZZA_GUNZIP
+except: PIZZA_GUNZIP = "gunzip"
+
+# Class definition
+
+class data:
+
+  # --------------------------------------------------------------------
+
+  def __init__(self,*list):
+    self.nselect = 1
+    
+    if len(list) == 0:
+      self.title = "LAMMPS data file"
+      self.names = {}
+      self.headers = {}
+      self.sections = {}
+      return
+
+    file = list[0]
+    if file[-3:] == ".gz": f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r')
+    else: f = open(file)
+
+    self.title = f.readline()
+    self.names = {}
+    
+    headers = {}
+    while 1:
+      line = f.readline()
+      line = line.strip()
+      if len(line) == 0:
+        continue
+      found = 0
+      for keyword in hkeywords:
+        if line.find(keyword) >= 0:
+	  found = 1
+	  words = line.split()
+	  if keyword == "xlo xhi" or keyword == "ylo yhi" or \
+	    keyword == "zlo zhi":
+	    headers[keyword] = (float(words[0]),float(words[1]))
+	  elif keyword == "xy xz yz":
+	    headers[keyword] = \
+              (float(words[0]),float(words[1]),float(words[2]))
+          else:
+	    headers[keyword] = int(words[0])
+      if not found:
+        break
+
+    sections = {}
+    while 1:
+      found = 0
+      for pair in skeywords:
+        keyword,length = pair[0],pair[1]
+        if keyword == line:
+	  found = 1
+          if not headers.has_key(length):
+            raise StandardError, \
+                  "data section %s has no matching header value" % line
+	  f.readline()
+          list = []
+          for i in xrange(headers[length]): list.append(f.readline())
+          sections[keyword] = list
+      if not found:
+        raise StandardError,"invalid section %s in data file" % line
+      f.readline()
+      line = f.readline()
+      if not line:
+        break
+      line = line.strip()
+      
+    f.close()
+    self.headers = headers
+    self.sections = sections
+
+  # --------------------------------------------------------------------
+  # assign names to atom columns
+
+  def map(self,*pairs):
+    if len(pairs) % 2 != 0:
+      raise StandardError, "data map() requires pairs of mappings"
+    for i in range(0,len(pairs),2):
+      j = i + 1
+      self.names[pairs[j]] = pairs[i]-1
+
+  # --------------------------------------------------------------------
+  # extract info from data file fields
+
+  def get(self,*list):
+    if len(list) == 1:
+      field = list[0]
+      array = []
+      lines = self.sections[field]
+      for line in lines:
+        words = line.split()
+        values = map(float,words)
+        array.append(values)
+      return array
+    elif len(list) == 2:
+      field = list[0]
+      n = list[1] - 1
+      vec = []
+      lines = self.sections[field]
+      for line in lines:
+        words = line.split()
+        vec.append(float(words[n]))
+      return vec
+    else:
+      raise StandardError, "invalid arguments for data.get()"
+
+  # --------------------------------------------------------------------
+  # reorder columns in a data file field
+
+  def reorder(self,name,*order):
+    n = len(order)
+    natoms = len(self.sections[name])
+    oldlines = self.sections[name]
+    newlines = natoms*[""]
+    for index in order:
+      for i in xrange(len(newlines)):
+        words = oldlines[i].split()
+        newlines[i] += words[index-1] + " "
+    for i in xrange(len(newlines)):
+      newlines[i] += "\n"
+    self.sections[name] = newlines
+
+  # --------------------------------------------------------------------
+  # replace a column of named section with vector of values
+
+  def replace(self,name,icol,vector):
+    lines = self.sections[name]
+    newlines = []
+    j = icol - 1
+    for i in xrange(len(lines)):
+      line = lines[i]
+      words = line.split()
+      words[j] = str(vector[i])
+      newline = ' '.join(words) + '\n'
+      newlines.append(newline)
+    self.sections[name] = newlines
+
+  # --------------------------------------------------------------------
+  # replace x,y,z in Atoms with x,y,z values from snapshot ntime of dump object
+  # assumes id,x,y,z are defined in both data and dump files
+  # also replaces ix,iy,iz if they are defined
+
+  def newxyz(self,dm,ntime):
+    nsnap = dm.findtime(ntime)
+
+    dm.sort(ntime)
+    x,y,z = dm.vecs(ntime,"x","y","z")
+
+    self.replace("Atoms",self.names['x']+1,x)
+    self.replace("Atoms",self.names['y']+1,y)
+    self.replace("Atoms",self.names['z']+1,z)
+    
+    if dm.names.has_key("ix") and self.names.has_key("ix"):
+      ix,iy,iz = dm.vecs(ntime,"ix","iy","iz")
+      self.replace("Atoms",self.names['ix']+1,ix)
+      self.replace("Atoms",self.names['iy']+1,iy)
+      self.replace("Atoms",self.names['iz']+1,iz)
+      
+  # --------------------------------------------------------------------
+  # delete header value or section from data file
+
+  def delete(self,keyword):
+
+    if self.headers.has_key(keyword): del self.headers[keyword]
+    elif self.sections.has_key(keyword): del self.sections[keyword]
+    else: raise StandardError, "keyword not found in data object"
+
+  # --------------------------------------------------------------------
+  # write out a LAMMPS data file
+
+  def write(self,file):
+    f = open(file,"w")
+    print >>f,self.title
+    for keyword in hkeywords:
+      if self.headers.has_key(keyword):
+        if keyword == "xlo xhi" or keyword == "ylo yhi" or \
+               keyword == "zlo zhi":
+	  pair = self.headers[keyword]
+	  print >>f,pair[0],pair[1],keyword
+        elif keyword == "xy xz yz":
+	  triple = self.headers[keyword]
+	  print >>f,triple[0],triple[1],triple[2],keyword
+        else:
+	  print >>f,self.headers[keyword],keyword
+    for pair in skeywords:
+      keyword = pair[0]
+      if self.sections.has_key(keyword):
+        print >>f,"\n%s\n" % keyword
+        for line in self.sections[keyword]:
+	  print >>f,line,
+    f.close()
+
+  # --------------------------------------------------------------------
+  # iterator called from other tools
+
+  def iterator(self,flag):
+    if flag == 0: return 0,0,1
+    return 0,0,-1
+
+  # --------------------------------------------------------------------
+  # time query from other tools
+
+  def findtime(self,n):
+    if n == 0: return 0
+    raise StandardError, "no step %d exists" % (n)
+   
+  # --------------------------------------------------------------------
+  # return list of atoms and bonds to viz for data object
+
+  def viz(self,isnap):
+    if isnap: raise StandardError, "cannot call data.viz() with isnap != 0"
+    
+    id = self.names["id"]
+    type = self.names["type"]
+    x = self.names["x"]
+    y = self.names["y"]
+    z = self.names["z"]
+    
+    xlohi = self.headers["xlo xhi"]
+    ylohi = self.headers["ylo yhi"]
+    zlohi = self.headers["zlo zhi"]
+    box = [xlohi[0],ylohi[0],zlohi[0],xlohi[1],ylohi[1],zlohi[1]]
+
+    # create atom list needed by viz from id,type,x,y,z
+
+    atoms = []
+    atomlines = self.sections["Atoms"]
+    for line in atomlines:
+      words = line.split()
+      atoms.append([int(words[id]),int(words[type]),
+                    float(words[x]),float(words[y]),float(words[z])])
+
+    # create list of current bond coords from list of bonds
+    # assumes atoms are sorted so can lookup up the 2 atoms in each bond
+
+    bonds = []
+    if self.sections.has_key("Bonds"):
+      bondlines = self.sections["Bonds"]
+      for line in bondlines:
+        words = line.split()
+        bid,btype   = int(words[0]),int(words[1])
+        atom1,atom2 = int(words[2]),int(words[3])
+        atom1words  = atomlines[atom1-1].split()
+        atom2words  = atomlines[atom2-1].split()
+        bonds.append([bid,btype,
+                      float(atom1words[x]),float(atom1words[y]),
+                      float(atom1words[z]),
+                      float(atom2words[x]),float(atom2words[y]),
+                      float(atom2words[z]),
+		      float(atom1words[type]),float(atom2words[type])])
+      
+    tris = []
+    lines = []
+    return 0,box,atoms,bonds,tris,lines
+
+  # --------------------------------------------------------------------
+  # return box size
+
+  def maxbox(self):
+    xlohi = self.headers["xlo xhi"]
+    ylohi = self.headers["ylo yhi"]
+    zlohi = self.headers["zlo zhi"]
+    return [xlohi[0],ylohi[0],zlohi[0],xlohi[1],ylohi[1],zlohi[1]]
+
+  # --------------------------------------------------------------------
+  # return number of atom types
+
+  def maxtype(self):
+    return self.headers["atom types"]
+
+# --------------------------------------------------------------------
+# data file keywords, both header and main sections
+
+hkeywords = ["atoms","ellipsoids","lines","triangles","bodies",
+             "bonds","angles","dihedrals","impropers",
+	     "atom types","bond types","angle types","dihedral types",
+	     "improper types","xlo xhi","ylo yhi","zlo zhi","xy xz yz"]
+
+skeywords = [["Masses","atom types"],
+             ["Atoms","atoms"],["Ellipsoids","ellipsoids"],
+             ["Lines","lines"],["Triangles","triangles"],["Bodies","bodies"],
+             ["Bonds","bonds"],
+	     ["Angles","angles"],["Dihedrals","dihedrals"],
+	     ["Impropers","impropers"],["Velocities","atoms"],
+             ["Pair Coeffs","atom types"],
+	     ["Bond Coeffs","bond types"],["Angle Coeffs","angle types"],
+	     ["Dihedral Coeffs","dihedral types"],
+	     ["Improper Coeffs","improper types"],
+             ["BondBond Coeffs","angle types"],
+             ["BondAngle Coeffs","angle types"],
+             ["MiddleBondTorsion Coeffs","dihedral types"],
+             ["EndBondTorsion Coeffs","dihedral types"],
+             ["AngleTorsion Coeffs","dihedral types"],
+             ["AngleAngleTorsion Coeffs","dihedral types"],
+             ["BondBond13 Coeffs","dihedral types"],
+             ["AngleAngle Coeffs","improper types"],
+             ["Molecules","atoms"]]
diff --git a/tools/tinker2lmp.py b/tools/tinker/tinker2lmp.py
similarity index 92%
rename from tools/tinker2lmp.py
rename to tools/tinker/tinker2lmp.py
index d31be0084d..d0233ba8d4 100644
--- a/tools/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -107,6 +107,7 @@ class PRMfile:
     self.angleparams = self.angles()
     self.bondangleparams = self.bondangles()
     self.torsionparams = self.torsions()
+    self.ureyparams = self.ureybonds()
     self.opbendparams = self.opbend()
     self.ntypes = len(self.masses)
 
@@ -296,6 +297,32 @@ class PRMfile:
       iline += 1
     return params
 
+  # convert PRMfile params to LAMMPS bond_style class2 bond params
+  # coeffs for K2,K3 = 0.0 since Urey-Bradley is simple harmonic
+  
+  def ureybonds(self):
+    params = []
+    iline = self.find_section("Urey-Bradley Parameters")
+    if iline < 0: return params
+    iline += 3
+
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "ureybrad":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          value1 = float(words[4])
+          value2 = float(words[5])
+          lmp1 = value1
+          lmp2 = value2
+            
+          params.append((class1,class2,class3,lmp1,lmp2,0.0,0.0))
+      iline += 1
+    return params
+
   # Dihedral interactions
   
   def torsions(self):
@@ -504,7 +531,7 @@ for i in id:
         stack.append(k)
 
 # ----------------------------------------
-# create lists of bonds, angles, dihedrals
+# create lists of bonds, angles, dihedrals, impropers
 # ----------------------------------------
 
 # create blist = list of bonds
@@ -583,6 +610,35 @@ for atom2 in id:
         if atom3 >= atom4: continue
         olist.append((atom1,atom2,atom3,atom4))
 
+# ----------------------------------------
+# create list of Urey-Bradley triplet matches
+# ----------------------------------------
+
+# scan list of angles to find triplets that match UB parameters
+# if match, add it to UB bond list
+
+type = xyz.type
+classes = prm.classes
+
+ublist = []
+
+ubdict = {}
+for m,params in enumerate(prm.ureyparams):
+  ubdict[(params[0],params[1],params[2])] = (m,params)
+
+for atom1,atom2,atom3 in alist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+
+  if (c1,c2,c3) in ubdict:
+    ublist.append((atom1,atom2,atom3))
+  elif (c3,c2,c1) in ubdict:
+    ublist.append((atom3,atom2,atom1))
+
 # ----------------------------------------
 # create lists of bond/angle/dihedral/improper types
 # ----------------------------------------
@@ -623,6 +679,44 @@ for atom1,atom2 in blist:
     flags[m] = len(bparams)
   btype.append(flags[m])
 
+# extend btype and bparams with Urey-Bradley H-H bond info
+# loop over ublist of UB bonds
+# convert prm.ureyparams to a dictionary for efficient searching
+# key = (class1,class2,class3)
+# value = (M,params) where M is index into prm.ureyparams
+# also add the c1,c3 H-H bond to blist
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+ubdict = {}
+for m,params in enumerate(prm.ureyparams):
+  ubdict[(params[0],params[1],params[2])] = (m,params)
+
+flags = len(prm.ureyparams)*[0]
+
+for atom1,atom2,atom3 in ublist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+  
+  if (c1,c2,c3) in ubdict:
+    m,params = ubdict[(c1,c2,c3)]
+    blist.append((c1,c3))
+  elif (c3,c2,c1) in ubdict:
+    m,params = ubdict[(c3,c2,c1)]
+    blist.append((c3,c1))
+    
+  if not flags[m]:
+    v1,v2,v3,v4 = params[3:]
+    bparams.append((v1,v2,v3,v4))
+    flags[m] = len(bparams)
+  btype.append(flags[m])
+  
 # generate atype = LAMMPS type of each angle
 # generate aparams = LAMMPS params for each angle type
 # flags[i] = which LAMMPS angle type (1-N) the Tinker FF file angle I is

From 4deeb15043af88b62765f4a150bbb6baf3b9fbd1 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 4 Mar 2022 09:36:58 -0700
Subject: [PATCH 071/585] new pitorsion class

---
 src/AMOEBA/fix_pitorsion.cpp | 940 +++++++++++++++++++++++++++++++++++
 src/AMOEBA/fix_pitorsion.h   | 165 ++++++
 2 files changed, 1105 insertions(+)
 create mode 100644 src/AMOEBA/fix_pitorsion.cpp
 create mode 100644 src/AMOEBA/fix_pitorsion.h

diff --git a/src/AMOEBA/fix_pitorsion.cpp b/src/AMOEBA/fix_pitorsion.cpp
new file mode 100644
index 0000000000..15f2a8f79d
--- /dev/null
+++ b/src/AMOEBA/fix_pitorsion.cpp
@@ -0,0 +1,940 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors:
+   Xiaohu Hu, CMB/ORNL (hux2@ornl.gov)
+   David Hyde-Volpe, Tigran Abramyan, and Robert A. Latour (Clemson University)
+   Chris Lorenz (Kings College-London)
+
+   Implementation of the CHARMM CMAP; adds an extra energy term for the
+   peptide backbone dihedrals.  The tools/ch2lmp/charmm2lammps.pl
+   conversion script, which generates an extra section in the LAMMPS data
+   file, is needed in order to generate the info used by this fix style.
+
+   References:
+   - MacKerell et al., J. Am. Chem. Soc. 126(2004):698-699.
+   - MacKerell et al., J. Comput. Chem. 25(2004):1400-1415.
+------------------------------------------------------------------------- */
+
+// read_data data.ubiquitin fix pitorsion pitorsions PiTorsions
+
+
+#include "fix_pitorsion.h"
+
+#include <cmath>
+
+#include <cstring>
+#include "atom.h"
+#include "update.h"
+#include "respa.h"
+#include "domain.h"
+#include "force.h"
+#include "comm.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+
+#define MAXLINE 256
+#define LISTDELTA 10000
+#define LB_FACTOR 1.5
+
+/* ---------------------------------------------------------------------- */
+
+FixPiTorsion::FixPiTorsion(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg),
+  crosstermlist(nullptr), num_crossterm(nullptr), crossterm_type(nullptr),
+  crossterm_atom1(nullptr), crossterm_atom2(nullptr), crossterm_atom3(nullptr),
+  crossterm_atom4(nullptr), crossterm_atom5(nullptr),
+  g_axis(nullptr), cmapgrid(nullptr), d1cmapgrid(nullptr), d2cmapgrid(nullptr),
+  d12cmapgrid(nullptr)
+{
+  if (narg != 4) error->all(FLERR,"Illegal fix cmap command");
+
+  restart_global = 1;
+  restart_peratom = 1;
+  energy_global_flag = energy_peratom_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
+  thermo_energy = thermo_virial = 1;
+  centroidstressflag = CENTROID_NOTAVAIL;
+  peratom_freq = 1;
+  scalar_flag = 1;
+  global_freq = 1;
+  extscalar = 1;
+  extvector = 1;
+  wd_header = 1;
+  wd_section = 1;
+  respa_level_support = 1;
+  ilevel_respa = 0;
+
+  MPI_Comm_rank(world,&me);
+  MPI_Comm_size(world,&nprocs);
+
+  // allocate memory for CMAP data
+
+  memory->create(g_axis,CMAPDIM,"cmap:g_axis");
+  memory->create(cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:grid");
+  memory->create(d1cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:d1grid");
+  memory->create(d2cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:d2grid");
+  memory->create(d12cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:d12grid");
+
+  // read and setup CMAP data
+
+  read_grid_map(arg[3]);
+
+  // perform initial allocation of atom-based arrays
+  // register with Atom class
+
+  num_crossterm = nullptr;
+  crossterm_type = nullptr;
+  crossterm_atom1 = nullptr;
+  crossterm_atom2 = nullptr;
+  crossterm_atom3 = nullptr;
+  crossterm_atom4 = nullptr;
+  crossterm_atom5 = nullptr;
+
+  nmax_previous = 0;
+  grow_arrays(atom->nmax);
+  atom->add_callback(Atom::GROW);
+  atom->add_callback(Atom::RESTART);
+
+  // local list of crossterms
+
+  ncmap = 0;
+  maxcrossterm = 0;
+  crosstermlist = nullptr;
+}
+
+/* --------------------------------------------------------------------- */
+
+FixCMAP::~FixCMAP()
+{
+  // unregister callbacks to this fix from Atom class
+
+  atom->delete_callback(id,Atom::GROW);
+  atom->delete_callback(id,Atom::RESTART);
+
+  memory->destroy(g_axis);
+  memory->destroy(cmapgrid);
+  memory->destroy(d1cmapgrid);
+  memory->destroy(d2cmapgrid);
+  memory->destroy(d12cmapgrid);
+
+  memory->destroy(crosstermlist);
+
+  memory->destroy(num_crossterm);
+  memory->destroy(crossterm_type);
+  memory->destroy(crossterm_atom1);
+  memory->destroy(crossterm_atom2);
+  memory->destroy(crossterm_atom3);
+  memory->destroy(crossterm_atom4);
+  memory->destroy(crossterm_atom5);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixCMAP::setmask()
+{
+  int mask = 0;
+  mask |= PRE_NEIGHBOR;
+  mask |= PRE_REVERSE;
+  mask |= POST_FORCE;
+  mask |= POST_FORCE_RESPA;
+  mask |= MIN_POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixCMAP::init()
+{
+  int i;
+  double angle;
+
+  i = 0;
+  angle = -180.0;
+  while (angle < 180.0) {
+    g_axis[i] = angle;
+    angle += CMAPDX;
+    i++;
+  }
+
+  // pre-compute the derivatives of the maps
+
+  for (i = 0; i < 6; i++)
+    set_map_derivatives(cmapgrid[i],d1cmapgrid[i],d2cmapgrid[i],d12cmapgrid[i]);
+
+  // define newton_bond here in case restart file was read (not data file)
+
+  newton_bond = force->newton_bond;
+
+  if (utils::strmatch(update->integrate_style,"^respa")) {
+    ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
+    if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
+  }
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixCMAP::setup(int vflag)
+{
+  pre_neighbor();
+
+  if (utils::strmatch(update->integrate_style,"^verlet"))
+    post_force(vflag);
+  else {
+    ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
+    post_force_respa(vflag,ilevel_respa,0);
+    ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa);
+  }
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixCMAP::setup_pre_neighbor()
+{
+  pre_neighbor();
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixCMAP::setup_pre_reverse(int eflag, int vflag)
+{
+  pre_reverse(eflag,vflag);
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixCMAP::min_setup(int vflag)
+{
+  pre_neighbor();
+  post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+   store local neighbor list as if newton_bond = OFF, even if actually ON
+------------------------------------------------------------------------- */
+
+void FixCMAP::pre_neighbor()
+{
+  int i,m,atom1,atom2,atom3,atom4,atom5;
+
+  // guesstimate initial length of local crossterm list
+  // if ncmap was not set (due to read_restart, no read_data),
+  //   then list will grow by LISTDELTA chunks
+
+  if (maxcrossterm == 0) {
+    if (nprocs == 1) maxcrossterm = ncmap;
+    else maxcrossterm = static_cast<int> (LB_FACTOR*ncmap/nprocs);
+    memory->create(crosstermlist,maxcrossterm,6,"cmap:crosstermlist");
+  }
+
+  int nlocal = atom->nlocal;
+
+  ncrosstermlist = 0;
+
+  for (i = 0; i < nlocal; i++) {
+    for (m = 0; m < num_crossterm[i]; m++) {
+      atom1 = atom->map(crossterm_atom1[i][m]);
+      atom2 = atom->map(crossterm_atom2[i][m]);
+      atom3 = atom->map(crossterm_atom3[i][m]);
+      atom4 = atom->map(crossterm_atom4[i][m]);
+      atom5 = atom->map(crossterm_atom5[i][m]);
+
+      if (atom1 == -1 || atom2 == -1 || atom3 == -1 ||
+          atom4 == -1 || atom5 == -1)
+        error->one(FLERR,"CMAP atoms {} {} {} {} {} missing on "
+                                     "proc {} at step {}",
+                                     crossterm_atom1[i][m],crossterm_atom2[i][m],
+                                     crossterm_atom3[i][m],crossterm_atom4[i][m],
+                                     crossterm_atom5[i][m],me,update->ntimestep);
+      atom1 = domain->closest_image(i,atom1);
+      atom2 = domain->closest_image(i,atom2);
+      atom3 = domain->closest_image(i,atom3);
+      atom4 = domain->closest_image(i,atom4);
+      atom5 = domain->closest_image(i,atom5);
+
+      if (i <= atom1 && i <= atom2 && i <= atom3 &&
+          i <= atom4 && i <= atom5) {
+        if (ncrosstermlist == maxcrossterm) {
+          maxcrossterm += LISTDELTA;
+          memory->grow(crosstermlist,maxcrossterm,6,"cmap:crosstermlist");
+        }
+        crosstermlist[ncrosstermlist][0] = atom1;
+        crosstermlist[ncrosstermlist][1] = atom2;
+        crosstermlist[ncrosstermlist][2] = atom3;
+        crosstermlist[ncrosstermlist][3] = atom4;
+        crosstermlist[ncrosstermlist][4] = atom5;
+        crosstermlist[ncrosstermlist][5] = crossterm_type[i][m];
+        ncrosstermlist++;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   store eflag, so can use it in post_force to tally per-atom energies
+------------------------------------------------------------------------- */
+
+void FixCMAP::pre_reverse(int eflag, int /*vflag*/)
+{
+  eflag_caller = eflag;
+}
+
+/* ----------------------------------------------------------------------
+   compute PiTorsion terms as if newton_bond = OFF, even if actually ON
+------------------------------------------------------------------------- */
+
+void FixCMAP::post_force(int vflag)
+{
+  double **x = atom->x;
+  double **f = atom->f;
+
+  for (int n = 0; n < npitors; n++) {
+    ia = ipit[n][0];
+    ib = ipit[n][1];
+    ic = ipit[n][2];
+    id = ipit[n][3];
+    ie = ipit[n][4];
+    ig = ipit[n][5];
+
+    // compute the value of the pi-system torsion angle
+
+    xia = x[ia][0];
+    yia = x[ia][1];
+    zia = x[ia][2];
+    xib = x[ib][0];
+    yib = x[ib][1];
+    zib = x[ib][2];
+    xic = x[ic][0];
+    yic = x[ic][1];
+    zic = x[ic][2];
+    xid = x[id][0];
+    yid = x[id][1];
+    zid = x[id][2];
+    xie = x[ie][0];
+    yie = x[ie][1];
+    zie = x[ie][2];
+    xig = x[ig][0];
+    yig = x[ig][1];
+    zig = x[ig][2];
+
+    xad = xia - xid;
+    yad = yia - yid;
+    zad = zia - zid;
+    xbd = xib - xid;
+    ybd = yib - yid;
+    zbd = zib - zid;
+    xec = xie - xic;
+    yec = yie - yic;
+    zec = zie - zic;
+    xgc = xig - xic;
+    ygc = yig - yic;
+    zgc = zig - zic;
+
+    xip = yad*zbd - ybd*zad + xic;
+    yip = zad*xbd - zbd*xad + yic;
+    zip = xad*ybd - xbd*yad + zic;
+    xiq = yec*zgc - ygc*zec + xid;
+    yiq = zec*xgc - zgc*xec + yid;
+    ziq = xec*ygc - xgc*yec + zid;
+    xcp = xic - xip;
+    ycp = yic - yip;
+    zcp = zic - zip;
+    xdc = xid - xic;
+    ydc = yid - yic;
+    zdc = zid - zic;
+    xqd = xiq - xid;
+    yqd = yiq - yid;
+    zqd = ziq - zid;
+
+    xt = ycp*zdc - ydc*zcp;
+    yt = zcp*xdc - zdc*xcp;
+    zt = xcp*ydc - xdc*ycp;
+    xu = ydc*zqd - yqd*zdc;
+    yu = zdc*xqd - zqd*xdc;
+    zu = xdc*yqd - xqd*ydc;
+    xtu = yt*zu - yu*zt;
+    ytu = zt*xu - zu*xt;
+    ztu = xt*yu - xu*yt;
+    rt2 = xt*xt + yt*yt + zt*zt;
+    ru2 = xu*xu + yu*yu + zu*zu;
+    rtru = sqrt(rt2*ru2);
+
+    if (rtru <= 0.0) continue;
+
+    rdc = sqrt(xdc*xdc + ydc*ydc + zdc*zdc);
+    cosine = (xt*xu + yt*yu + zt*zu) / rtru;
+    sine = (xdc*xtu + ydc*ytu + zdc*ztu) / (rdc*rtru);
+
+    // set the pi-system torsion parameters for this angle
+        
+    v2 = kpit(i);
+    c2 = -1.0;
+    s2 = 0.0;
+
+    // compute the multiple angle trigonometry and the phase terms
+
+    cosine2 = cosine*cosine - sine*sine;
+    sine2 = 2.0 * cosine * sine;
+    phi2 = 1.0 + (cosine2*c2 + sine2*s2);
+    dphi2 = 2.0 * (cosine2*s2 - sine2*c2);
+
+    // calculate pi-system torsion energy and master chain rule term
+
+    e = ptorunit * v2 * phi2;
+    dedphi = ptorunit * v2 * dphi2;
+
+    // chain rule terms for first derivative components
+
+    xdp = xid - xip;
+    ydp = yid - yip;
+    zdp = zid - zip;
+    xqc = xiq - xic;
+    yqc = yiq - yic;
+    zqc = ziq - zic;
+    dedxt = dedphi * (yt*zdc - ydc*zt) / (rt2*rdc);
+    dedyt = dedphi * (zt*xdc - zdc*xt) / (rt2*rdc);
+    dedzt = dedphi * (xt*ydc - xdc*yt) / (rt2*rdc);
+    dedxu = -dedphi * (yu*zdc - ydc*zu) / (ru2*rdc);
+    dedyu = -dedphi * (zu*xdc - zdc*xu) / (ru2*rdc);
+    dedzu = -dedphi * (xu*ydc - xdc*yu) / (ru2*rdc);
+
+    // compute first derivative components for pi-system angle
+
+    dedxip = zdc*dedyt - ydc*dedzt;
+    dedyip = xdc*dedzt - zdc*dedxt;
+    dedzip = ydc*dedxt - xdc*dedyt;
+    dedxic = ydp*dedzt - zdp*dedyt + zqd*dedyu - yqd*dedzu;
+    dedyic = zdp*dedxt - xdp*dedzt + xqd*dedzu - zqd*dedxu;
+    dedzic = xdp*dedyt - ydp*dedxt + yqd*dedxu - xqd*dedyu;
+    dedxid = zcp*dedyt - ycp*dedzt + yqc*dedzu - zqc*dedyu;
+    dedyid = xcp*dedzt - zcp*dedxt + zqc*dedxu - xqc*dedzu;
+    dedzid = ycp*dedxt - xcp*dedyt + xqc*dedyu - yqc*dedxu;
+    dedxiq = zdc*dedyu - ydc*dedzu;
+    dedyiq = xdc*dedzu - zdc*dedxu;
+    dedziq = ydc*dedxu - xdc*dedyu;
+
+    // compute first derivative components for individual atoms
+
+    dedxia = ybd*dedzip - zbd*dedyip;
+    dedyia = zbd*dedxip - xbd*dedzip;
+    dedzia = xbd*dedyip - ybd*dedxip;
+    dedxib = zad*dedyip - yad*dedzip;
+    dedyib = xad*dedzip - zad*dedxip;
+    dedzib = yad*dedxip - xad*dedyip;
+    dedxie = ygc*dedziq - zgc*dedyiq;
+    dedyie = zgc*dedxiq - xgc*dedziq;
+    dedzie = xgc*dedyiq - ygc*dedxiq;
+    dedxig = zec*dedyiq - yec*dedziq;
+    dedyig = xec*dedziq - zec*dedxiq;
+    dedzig = yec*dedxiq - xec*dedyiq;
+    dedxic = dedxic + dedxip - dedxie - dedxig;
+    dedyic = dedyic + dedyip - dedyie - dedyig;
+    dedzic = dedzic + dedzip - dedzie - dedzig;
+    dedxid = dedxid + dedxiq - dedxia - dedxib;
+    dedyid = dedyid + dedyiq - dedyia - dedyib;
+    dedzid = dedzid + dedziq - dedzia - dedzib;
+
+    // increment the total pi-system torsion energy and gradient
+
+    ept += e;
+
+    f[ia][0] += dedxia;
+    f[ia][1] += dedyia;
+    f[ia][2] += dedzia;
+    f[ib][0] += dedxib;
+    f[ib][1] += dedyib;
+    f[ib][2] += dedzib;
+    f[ic][0] += dedxic;
+    f[ic][1] += dedyic;
+    f[ic][2] += dedzic;
+    f[id][0] += dedxid;
+    f[id][1] += dedyid;
+    f[id][2] += dedzid;
+    f[ie][0] += dedxie;
+    f[ie][1] += dedyie;
+    f[ie][2] += dedzie;
+    f[ig][0] += dedxig;
+    f[ig][1] += dedyig;
+    f[ig][2] += dedzig;
+
+    // increment the internal virial tensor components
+
+    vxterm = dedxid + dedxia + dedxib;
+    vyterm = dedyid + dedyia + dedyib;
+    vzterm = dedzid + dedzia + dedzib;
+    vxx = xdc*vxterm + xcp*dedxip - xqd*dedxiq;
+    vyx = ydc*vxterm + ycp*dedxip - yqd*dedxiq;
+    vzx = zdc*vxterm + zcp*dedxip - zqd*dedxiq;
+    vyy = ydc*vyterm + ycp*dedyip - yqd*dedyiq;
+    vzy = zdc*vyterm + zcp*dedyip - zqd*dedyiq;
+    vzz = zdc*vzterm + zcp*dedzip - zqd*dedziq;
+
+    virial[0] += vxx;
+    virial[1] += vyy;
+    virial[2] += vzz;
+    virial[3] += vyx;
+    virial[4] += vzx;
+    virial[5] += vzy;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixCMAP::post_force_respa(int vflag, int ilevel, int /*iloop*/)
+{
+  if (ilevel == ilevel_respa) post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixCMAP::min_post_force(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+   energy of CMAP term
+------------------------------------------------------------------------- */
+
+double FixCMAP::compute_scalar()
+{
+  double all;
+  MPI_Allreduce(&ecmap,&all,1,MPI_DOUBLE,MPI_SUM,world);
+  return all;
+}
+
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+// methods to read and write data file
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+
+void FixCMAP::read_data_header(char *line)
+{
+  if (strstr(line,"pitorsions")) {
+    sscanf(line,BIGINT_FORMAT,&ncmap);
+  } else error->all(FLERR,"Invalid read data header line for fix pitorsion");
+
+  // didn't set in constructor because this fix could be defined
+  // before newton command
+
+  newton_bond = force->newton_bond;
+}
+
+/* ----------------------------------------------------------------------
+   unpack N lines in buf from section of data file labeled by keyword
+   id_offset is applied to atomID fields if multiple data files are read
+   store CMAP interactions as if newton_bond = OFF, even if actually ON
+------------------------------------------------------------------------- */
+
+void FixCMAP::read_data_section(char *keyword, int n, char *buf,
+                                 tagint id_offset)
+{
+  int m,tmp,itype;
+  tagint atom1,atom2,atom3,atom4,atom5;
+  char *next;
+
+  next = strchr(buf,'\n');
+  *next = '\0';
+  int nwords = utils::count_words(utils::trim_comment(buf));
+  *next = '\n';
+
+  if (nwords != 7)
+    error->all(FLERR,"Incorrect {} format in data file",keyword);
+
+  // loop over lines of PiTorsions
+  // tokenize the line into values
+  // add crossterm to one of my atoms, depending on newton_bond
+
+  for (int i = 0; i < n; i++) {
+    next = strchr(buf,'\n');
+    *next = '\0';
+    sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
+           " " TAGINT_FORMAT " " TAGINT_FORMAT,
+           &tmp,&itype,&atom1,&atom2,&atom3,&atom4,&atom5);
+
+    atom1 += id_offset;
+    atom2 += id_offset;
+    atom3 += id_offset;
+    atom4 += id_offset;
+    atom5 += id_offset;
+
+    if ((m = atom->map(atom1)) >= 0) {
+      if (num_crossterm[m] == CMAPMAX)
+        error->one(FLERR,"Too many CMAP crossterms for one atom");
+      crossterm_type[m][num_crossterm[m]] = itype;
+      crossterm_atom1[m][num_crossterm[m]] = atom1;
+      crossterm_atom2[m][num_crossterm[m]] = atom2;
+      crossterm_atom3[m][num_crossterm[m]] = atom3;
+      crossterm_atom4[m][num_crossterm[m]] = atom4;
+      crossterm_atom5[m][num_crossterm[m]] = atom5;
+      num_crossterm[m]++;
+    }
+
+    if ((m = atom->map(atom2)) >= 0) {
+      if (num_crossterm[m] == CMAPMAX)
+        error->one(FLERR,"Too many CMAP crossterms for one atom");
+      crossterm_type[m][num_crossterm[m]] = itype;
+      crossterm_atom1[m][num_crossterm[m]] = atom1;
+      crossterm_atom2[m][num_crossterm[m]] = atom2;
+      crossterm_atom3[m][num_crossterm[m]] = atom3;
+      crossterm_atom4[m][num_crossterm[m]] = atom4;
+      crossterm_atom5[m][num_crossterm[m]] = atom5;
+      num_crossterm[m]++;
+    }
+
+    if ((m = atom->map(atom3)) >= 0) {
+      if (num_crossterm[m] == CMAPMAX)
+        error->one(FLERR,"Too many CMAP crossterms for one atom");
+      crossterm_type[m][num_crossterm[m]] = itype;
+      crossterm_atom1[m][num_crossterm[m]] = atom1;
+      crossterm_atom2[m][num_crossterm[m]] = atom2;
+      crossterm_atom3[m][num_crossterm[m]] = atom3;
+      crossterm_atom4[m][num_crossterm[m]] = atom4;
+      crossterm_atom5[m][num_crossterm[m]] = atom5;
+      num_crossterm[m]++;
+    }
+
+    if ((m = atom->map(atom4)) >= 0) {
+      if (num_crossterm[m] == CMAPMAX)
+        error->one(FLERR,"Too many CMAP crossterms for one atom");
+      crossterm_type[m][num_crossterm[m]] = itype;
+      crossterm_atom1[m][num_crossterm[m]] = atom1;
+      crossterm_atom2[m][num_crossterm[m]] = atom2;
+      crossterm_atom3[m][num_crossterm[m]] = atom3;
+      crossterm_atom4[m][num_crossterm[m]] = atom4;
+      crossterm_atom5[m][num_crossterm[m]] = atom5;
+      num_crossterm[m]++;
+    }
+
+    if ((m = atom->map(atom5)) >= 0) {
+      if (num_crossterm[m] == CMAPMAX)
+        error->one(FLERR,"Too many CMAP crossterms for one atom");
+      crossterm_type[m][num_crossterm[m]] = itype;
+      crossterm_atom1[m][num_crossterm[m]] = atom1;
+      crossterm_atom2[m][num_crossterm[m]] = atom2;
+      crossterm_atom3[m][num_crossterm[m]] = atom3;
+      crossterm_atom4[m][num_crossterm[m]] = atom4;
+      crossterm_atom5[m][num_crossterm[m]] = atom5;
+      num_crossterm[m]++;
+    }
+
+    buf = next + 1;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+bigint FixCMAP::read_data_skip_lines(char * /*keyword*/)
+{
+  return ncmap;
+}
+
+/* ----------------------------------------------------------------------
+   write Mth header line to file
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixCMAP::write_data_header(FILE *fp, int /*mth*/)
+{
+  fprintf(fp,BIGINT_FORMAT " cmap crossterms\n",ncmap);
+}
+
+/* ----------------------------------------------------------------------
+   return size I own for Mth data section
+   # of data sections = 1 for this fix
+   nx = # of crossterms owned by my local atoms
+     if newton_bond off, atom only owns crossterm if it is atom3
+   ny = columns = type + 5 atom IDs
+------------------------------------------------------------------------- */
+
+void FixCMAP::write_data_section_size(int /*mth*/, int &nx, int &ny)
+{
+  int i,m;
+
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+
+  nx = 0;
+  for (i = 0; i < nlocal; i++)
+    for (m = 0; m < num_crossterm[i]; m++)
+      if (crossterm_atom3[i][m] == tag[i]) nx++;
+
+  ny = 6;
+}
+
+/* ----------------------------------------------------------------------
+   pack values for Mth data section into 2d buf
+   buf allocated by caller as owned crossterms by 6
+------------------------------------------------------------------------- */
+
+void FixCMAP::write_data_section_pack(int /*mth*/, double **buf)
+{
+  int i,m;
+
+  // 1st column = CMAP type
+  // 2nd-6th columns = 5 atom IDs
+
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+
+  int n = 0;
+  for (i = 0; i < nlocal; i++) {
+    for (m = 0; m < num_crossterm[i]; m++) {
+      if (crossterm_atom3[i][m] != tag[i]) continue;
+      buf[n][0] = ubuf(crossterm_type[i][m]).d;
+      buf[n][1] = ubuf(crossterm_atom1[i][m]).d;
+      buf[n][2] = ubuf(crossterm_atom2[i][m]).d;
+      buf[n][3] = ubuf(crossterm_atom3[i][m]).d;
+      buf[n][4] = ubuf(crossterm_atom4[i][m]).d;
+      buf[n][5] = ubuf(crossterm_atom5[i][m]).d;
+      n++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write section keyword for Mth data section to file
+   use Molecules or Charges if that is only field, else use fix ID
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixCMAP::write_data_section_keyword(int /*mth*/, FILE *fp)
+{
+  fprintf(fp,"\nCMAP\n\n");
+}
+
+/* ----------------------------------------------------------------------
+   write N lines from buf to file
+   convert buf fields to int or double depending on styles
+   index can be used to prepend global numbering
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixCMAP::write_data_section(int /*mth*/, FILE *fp,
+                                  int n, double **buf, int index)
+{
+  for (int i = 0; i < n; i++)
+    fprintf(fp,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT
+            " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT "\n",
+            index+i,(int) ubuf(buf[i][0]).i,(tagint) ubuf(buf[i][1]).i,
+            (tagint) ubuf(buf[i][2]).i,(tagint) ubuf(buf[i][3]).i,
+            (tagint) ubuf(buf[i][4]).i,(tagint) ubuf(buf[i][5]).i);
+}
+
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+// methods for restart and communication
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   pack entire state of Fix into one write
+------------------------------------------------------------------------- */
+
+void FixCMAP::write_restart(FILE *fp)
+{
+  if (comm->me == 0) {
+    int size = sizeof(bigint);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(&ncmap,sizeof(bigint),1,fp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   use state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixCMAP::restart(char *buf)
+{
+  ncmap = *((bigint *) buf);
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for restart file
+------------------------------------------------------------------------- */
+
+int FixCMAP::pack_restart(int i, double *buf)
+{
+  int n = 1;
+  for (int m = 0; m < num_crossterm[i]; m++) {
+    buf[n++] = ubuf(MAX(crossterm_type[i][m],-crossterm_type[i][m])).d;
+    buf[n++] = ubuf(crossterm_atom1[i][m]).d;
+    buf[n++] = ubuf(crossterm_atom2[i][m]).d;
+    buf[n++] = ubuf(crossterm_atom3[i][m]).d;
+    buf[n++] = ubuf(crossterm_atom4[i][m]).d;
+    buf[n++] = ubuf(crossterm_atom5[i][m]).d;
+  }
+  // pack buf[0] this way because other fixes unpack it
+  buf[0] = n;
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values from atom->extra array to restart the fix
+------------------------------------------------------------------------- */
+
+void FixCMAP::unpack_restart(int nlocal, int nth)
+{
+  double **extra = atom->extra;
+
+  // skip to Nth set of extra values
+  // unpack the Nth first values this way because other fixes pack them
+
+   int n = 0;
+   for (int i = 0; i < nth; i++) n += static_cast<int> (extra[nlocal][n]);
+
+   int count = static_cast<int> (extra[nlocal][n++]);
+   num_crossterm[nlocal] = (count-1)/6;
+
+   for (int m = 0; m < num_crossterm[nlocal]; m++) {
+     crossterm_type[nlocal][m] = (int) ubuf(extra[nlocal][n++]).i;
+     crossterm_atom1[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     crossterm_atom2[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     crossterm_atom3[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     crossterm_atom4[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     crossterm_atom5[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+   }
+}
+
+/* ----------------------------------------------------------------------
+   maxsize of any atom's restart data
+------------------------------------------------------------------------- */
+
+int FixCMAP::maxsize_restart()
+{
+  return 1 + CMAPMAX*6;
+}
+
+/* ----------------------------------------------------------------------
+   size of atom nlocal's restart data
+------------------------------------------------------------------------- */
+
+int FixCMAP::size_restart(int nlocal)
+{
+  return 1 + num_crossterm[nlocal]*6;
+}
+
+/* ----------------------------------------------------------------------
+   allocate atom-based array
+------------------------------------------------------------------------- */
+
+void FixCMAP::grow_arrays(int nmax)
+{
+  num_crossterm = memory->grow(num_crossterm,nmax,"cmap:num_crossterm");
+  crossterm_type = memory->grow(crossterm_type,nmax,CMAPMAX,
+                                "cmap:crossterm_type");
+  crossterm_atom1 = memory->grow(crossterm_atom1,nmax,CMAPMAX,
+                                 "cmap:crossterm_atom1");
+  crossterm_atom2 = memory->grow(crossterm_atom2,nmax,CMAPMAX,
+                                 "cmap:crossterm_atom2");
+  crossterm_atom3 = memory->grow(crossterm_atom3,nmax,CMAPMAX,
+                                 "cmap:crossterm_atom3");
+  crossterm_atom4 = memory->grow(crossterm_atom4,nmax,CMAPMAX,
+                                 "cmap:crossterm_atom4");
+  crossterm_atom5 = memory->grow(crossterm_atom5,nmax,CMAPMAX,
+                                 "cmap:crossterm_atom5");
+
+  // must initialize num_crossterm to 0 for added atoms
+  // may never be set for some atoms when data file is read
+
+  for (int i = nmax_previous; i < nmax; i++) num_crossterm[i] = 0;
+  nmax_previous = nmax;
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based array
+------------------------------------------------------------------------- */
+
+void FixCMAP::copy_arrays(int i, int j, int /*delflag*/)
+{
+  num_crossterm[j] = num_crossterm[i];
+
+  for (int k = 0; k < num_crossterm[j]; k++) {
+    crossterm_type[j][k] = crossterm_type[i][k];
+    crossterm_atom1[j][k] = crossterm_atom1[i][k];
+    crossterm_atom2[j][k] = crossterm_atom2[i][k];
+    crossterm_atom3[j][k] = crossterm_atom3[i][k];
+    crossterm_atom4[j][k] = crossterm_atom4[i][k];
+    crossterm_atom5[j][k] = crossterm_atom5[i][k];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   initialize one atom's array values, called when atom is created
+------------------------------------------------------------------------- */
+
+void FixCMAP::set_arrays(int i)
+{
+  num_crossterm[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based array for exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixCMAP::pack_exchange(int i, double *buf)
+{
+  int n = 0;
+  buf[n++] = ubuf(num_crossterm[i]).d;
+  for (int m = 0; m < num_crossterm[i]; m++) {
+    buf[n++] = ubuf(crossterm_type[i][m]).d;
+    buf[n++] = ubuf(crossterm_atom1[i][m]).d;
+    buf[n++] = ubuf(crossterm_atom2[i][m]).d;
+    buf[n++] = ubuf(crossterm_atom3[i][m]).d;
+    buf[n++] = ubuf(crossterm_atom4[i][m]).d;
+    buf[n++] = ubuf(crossterm_atom5[i][m]).d;
+  }
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based array from exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixCMAP::unpack_exchange(int nlocal, double *buf)
+{
+  int n = 0;
+  num_crossterm[nlocal] = (int) ubuf(buf[n++]).i;
+  for (int m = 0; m < num_crossterm[nlocal]; m++) {
+    crossterm_type[nlocal][m] = (int) ubuf(buf[n++]).i;
+    crossterm_atom1[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    crossterm_atom2[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    crossterm_atom3[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    crossterm_atom4[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    crossterm_atom5[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+  }
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double FixCMAP::memory_usage()
+{
+  int nmax = atom->nmax;
+  double bytes = (double)nmax * sizeof(int);        // num_crossterm
+  bytes += (double)nmax*CMAPMAX * sizeof(int);      // crossterm_type
+  bytes += (double)5*nmax*CMAPMAX * sizeof(int);    // crossterm_atom 12345
+  bytes += (double)maxcrossterm*6 * sizeof(int);    // crosstermlist
+  return bytes;
+}
diff --git a/src/AMOEBA/fix_pitorsion.h b/src/AMOEBA/fix_pitorsion.h
new file mode 100644
index 0000000000..ae70f9faad
--- /dev/null
+++ b/src/AMOEBA/fix_pitorsion.h
@@ -0,0 +1,165 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(cmap,FixCMAP);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_CMAP_H
+#define LMP_FIX_CMAP_H
+
+#include "fix.h"
+namespace LAMMPS_NS {
+
+class FixCMAP : public Fix {
+ public:
+  FixCMAP(class LAMMPS *, int, char **);
+  ~FixCMAP();
+  int setmask();
+  void init();
+  void setup(int);
+  void setup_pre_neighbor();
+  void setup_pre_reverse(int, int);
+  void min_setup(int);
+  void pre_neighbor();
+  void pre_reverse(int, int);
+  void post_force(int);
+  void post_force_respa(int, int, int);
+  void min_post_force(int);
+  double compute_scalar();
+
+  void read_data_header(char *);
+  void read_data_section(char *, int, char *, tagint);
+  bigint read_data_skip_lines(char *);
+  void write_data_header(FILE *, int);
+  void write_data_section_size(int, int &, int &);
+  void write_data_section_pack(int, double **);
+  void write_data_section_keyword(int, FILE *);
+  void write_data_section(int, FILE *, int, double **, int);
+
+  void write_restart(FILE *);
+  void restart(char *);
+  int pack_restart(int, double *);
+  void unpack_restart(int, int);
+  int size_restart(int);
+  int maxsize_restart();
+
+  void grow_arrays(int);
+  void copy_arrays(int, int, int);
+  void set_arrays(int);
+  int pack_exchange(int, double *);
+  int unpack_exchange(int, double *);
+
+  double memory_usage();
+
+ private:
+  int nprocs, me;
+  int newton_bond, eflag_caller;
+  int ctype, ilevel_respa;
+  int ncrosstermtypes, crossterm_per_atom, maxcrossterm;
+  int ncrosstermlist;
+  bigint ncmap;
+
+  int **crosstermlist;
+
+  int nmax_previous;
+  int *num_crossterm;
+  int **crossterm_type;
+  tagint **crossterm_atom1, **crossterm_atom2, **crossterm_atom3;
+  tagint **crossterm_atom4, **crossterm_atom5;
+
+  double E, dEdPhi, dEdPsi;
+  double ecmap;
+  double fcmap[4], cij[4][4];
+  double *g_axis;
+
+  // CMAP grid points obtained from external file
+
+  double ***cmapgrid;
+
+  // partial derivatives and cross-derivatives of the grid data
+
+  double ***d1cmapgrid, ***d2cmapgrid, ***d12cmapgrid;
+
+  // read map grid data
+
+  void read_grid_map(char *);
+
+  // read in CMAP cross terms from LAMMPS data file
+
+  void read_cmap_data(int, char *);
+
+  // pre-compute the partial and cross-derivatives of map grid points
+
+  void set_map_derivatives(double **, double **, double **, double **);
+
+  // cubic spline interpolation functions for derivatives of map grid points
+
+  void spline(double *, double *, int);
+  void spl_interpolate(double, double *, double *, double &, double &);
+
+  // calculate dihedral angles
+
+  double dihedral_angle_atan2(double, double, double, double, double, double, double, double,
+                              double, double);
+
+  // calculate bicubic interpolation coefficient matrix c_ij
+
+  void bc_coeff(double *, double *, double *, double *);
+
+  // perform bicubic interpolation at point of interest
+
+  void bc_interpol(double, double, int, int, double *, double *, double *, double *);
+};
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: CMAP atoms %d %d %d %d %d missing on proc %d at step %ld
+
+UNDOCUMENTED
+
+E: Invalid CMAP crossterm_type
+
+UNDOCUMENTED
+
+E: Cannot open fix cmap file %s
+
+UNDOCUMENTED
+
+E: CMAP: atan2 function cannot take 2 zero arguments
+
+UNDOCUMENTED
+
+E: Invalid read data header line for fix cmap
+
+UNDOCUMENTED
+
+E: Incorrect %s format in data file
+
+UNDOCUMENTED
+
+E: Too many CMAP crossterms for one atom
+
+UNDOCUMENTED
+
+*/

From 85d4312703e562c2bf64aa29709f4f8ebc8e4942 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 4 Mar 2022 13:52:04 -0700
Subject: [PATCH 072/585] add pitorsions to tinker2lmp.py

---
 tools/tinker/data.py       |  13 ++-
 tools/tinker/tinker2lmp.py | 221 ++++++++++++++++++++++++++++++-------
 2 files changed, 189 insertions(+), 45 deletions(-)

diff --git a/tools/tinker/data.py b/tools/tinker/data.py
index 2932eee8e3..b8c0e284a1 100644
--- a/tools/tinker/data.py
+++ b/tools/tinker/data.py
@@ -351,20 +351,25 @@ class data:
 # data file keywords, both header and main sections
 
 hkeywords = ["atoms","ellipsoids","lines","triangles","bodies",
-             "bonds","angles","dihedrals","impropers",
+             "bonds","angles","dihedrals","impropers","pitorsions",
 	     "atom types","bond types","angle types","dihedral types",
-	     "improper types","xlo xhi","ylo yhi","zlo zhi","xy xz yz"]
+	     "improper types","pitorsion types",
+             "xlo xhi","ylo yhi","zlo zhi","xy xz yz"]
 
 skeywords = [["Masses","atom types"],
              ["Atoms","atoms"],["Ellipsoids","ellipsoids"],
              ["Lines","lines"],["Triangles","triangles"],["Bodies","bodies"],
              ["Bonds","bonds"],
-	     ["Angles","angles"],["Dihedrals","dihedrals"],
-	     ["Impropers","impropers"],["Velocities","atoms"],
+	     ["Angles","angles"],
+             ["Dihedrals","dihedrals"],
+	     ["Impropers","impropers"],
+	     ["PiTorsions","pitorsions"],
+             ["Velocities","atoms"],
              ["Pair Coeffs","atom types"],
 	     ["Bond Coeffs","bond types"],["Angle Coeffs","angle types"],
 	     ["Dihedral Coeffs","dihedral types"],
 	     ["Improper Coeffs","improper types"],
+	     ["PiTorsion Coeffs","pitorsion types"],
              ["BondBond Coeffs","angle types"],
              ["BondAngle Coeffs","angle types"],
              ["MiddleBondTorsion Coeffs","dihedral types"],
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index d0233ba8d4..d0535d377e 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -13,8 +13,6 @@
 # Author: Steve Plimpton
 
 import sys,os,math
-path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
 from data import data
 
 BIG = 1.0e20
@@ -107,10 +105,21 @@ class PRMfile:
     self.angleparams = self.angles()
     self.bondangleparams = self.bondangles()
     self.torsionparams = self.torsions()
-    self.ureyparams = self.ureybonds()
     self.opbendparams = self.opbend()
+    self.ureyparams = self.ureybonds()
+    self.pitorsionparams = self.pitorsions()
     self.ntypes = len(self.masses)
 
+  # find a section in the PRM file
+  
+  def find_section(self,txt):
+    txt = "##  %s  ##" % txt
+    for iline,line in enumerate(self.lines):
+      if txt in line: return iline
+    return -1
+
+  # scalar params
+  
   def force_field_definition(self):
     iline = self.find_section("Force Field Definition")
     iline += 3
@@ -125,7 +134,9 @@ class PRMfile:
         elif words[0] == "angle-pentic": self.angle_pentic = float(words[1])
         elif words[0] == "angle-sextic": self.angle_sextic = float(words[1])
       iline += 1
-      
+
+  # atom classes and masses
+  
   def peratom(self):
     classes = []
     masses = []
@@ -143,6 +154,8 @@ class PRMfile:
       iline += 1
     return classes,masses
 
+  # polarization groups
+  
   def polarize(self):
     polgroup = []
     iline = self.find_section("Dipole Polarizability Parameters")
@@ -297,33 +310,7 @@ class PRMfile:
       iline += 1
     return params
 
-  # convert PRMfile params to LAMMPS bond_style class2 bond params
-  # coeffs for K2,K3 = 0.0 since Urey-Bradley is simple harmonic
-  
-  def ureybonds(self):
-    params = []
-    iline = self.find_section("Urey-Bradley Parameters")
-    if iline < 0: return params
-    iline += 3
-
-    while iline < self.nlines:
-      words = self.lines[iline].split()
-      if len(words):
-        if words[0].startswith("###########"): break
-        if words[0] == "ureybrad":
-          class1 = int(words[1])
-          class2 = int(words[2])
-          class3 = int(words[3])
-          value1 = float(words[4])
-          value2 = float(words[5])
-          lmp1 = value1
-          lmp2 = value2
-            
-          params.append((class1,class2,class3,lmp1,lmp2,0.0,0.0))
-      iline += 1
-    return params
-
-  # Dihedral interactions
+  # dihedral interactions
   
   def torsions(self):
     params = []
@@ -363,7 +350,7 @@ class PRMfile:
       iline += 1
     return params
 
-  # Improper or out-of-plane bend interactions
+  # improper or out-of-plane bend interactions
   
   def opbend(self):
     params = []
@@ -385,11 +372,53 @@ class PRMfile:
       iline += 1
     return params
     
-  def find_section(self,txt):
-    txt = "##  %s  ##" % txt
-    for iline,line in enumerate(self.lines):
-      if txt in line: return iline
-    return -1
+  # convert PRMfile params to LAMMPS bond_style class2 bond params
+  # coeffs for K2,K3 = 0.0 since Urey-Bradley is simple harmonic
+  
+  def ureybonds(self):
+    params = []
+    iline = self.find_section("Urey-Bradley Parameters")
+    if iline < 0: return params
+    iline += 3
+
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "ureybrad":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          value1 = float(words[4])
+          value2 = float(words[5])
+          lmp1 = value1
+          lmp2 = value2
+            
+          params.append((class1,class2,class3,lmp1,lmp2,0.0,0.0))
+      iline += 1
+    return params
+
+  # Pi Torsion params, will be read from data file by fix pitorsion
+
+  def pitorsions(self):
+    params = []
+    iline = self.find_section("Pi-Torsion Parameters")
+    if iline < 0: return params
+    iline += 3
+
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "pitors":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          value1 = float(words[3])
+          lmp1 = value1
+            
+          params.append((class1,class2,lmp1))
+      iline += 1
+    return params
 
 # ----------------------------------------
 # main program
@@ -639,6 +668,49 @@ for atom1,atom2,atom3 in alist:
   elif (c3,c2,c1) in ubdict:
     ublist.append((atom3,atom2,atom1))
 
+# ----------------------------------------
+# create list of 6-body Pi-Torsion interactions
+# ----------------------------------------
+
+# create ptorslist = list of 6-body interactions
+# based on central bond, each bond atom is bonded to exactly 2 other atoms
+# avoid double counting by requiring atom1 < atom2
+# NOTE: need more info on how to order the 6 atoms for Tinker to compute on
+
+type = xyz.type
+classes = prm.classes
+bonds = xyz.bonds
+
+pitorsionlist = []
+
+for atom1 in id:
+  for atom2 in bonds[atom1-1]:
+    if atom1 < atom2:
+      if len(bonds[atom1-1]) != 3: continue
+      if len(bonds[atom2-1]) != 3: continue
+      
+      if bonds[atom1-1][0] == atom2:
+        atom3 = bonds[atom1-1][1]
+        atom4 = bonds[atom1-1][2]
+      elif bonds[atom1-1][1] == atom2:
+        atom3 = bonds[atom1-1][0]
+        atom4 = bonds[atom1-1][2]
+      elif bonds[atom1-1][2] == atom2:
+        atom3 = bonds[atom1-1][0]
+        atom4 = bonds[atom1-1][1]
+
+      if bonds[atom2-1][0] == atom1:
+        atom5 = bonds[atom2-1][1]
+        atom6 = bonds[atom2-1][2]
+      elif bonds[atom2-1][1] == atom1:
+        atom5 = bonds[atom2-1][0]
+        atom6 = bonds[atom2-1][2]
+      elif bonds[atom2-1][2] == atom1:
+        atom5 = bonds[atom2-1][0]
+        atom6 = bonds[atom2-1][1]
+
+      pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6))
+
 # ----------------------------------------
 # create lists of bond/angle/dihedral/improper types
 # ----------------------------------------
@@ -954,7 +1026,53 @@ for atom1,atom2,atom3,atom4 in olist:
 # replace original olist with reduced version
 
 olist = olist_reduced
+
+# generate pitorsiontype = LAMMPS type of each pitorsion
+# generate pitorsionparams = LAMMPS params for each pitorsion type
+# flags[i] = which LAMMPS pitorsion type (1-N) the Ith Tinker PRM file ptors is
+#        0 = none
+# convert prm.pitorsionparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.pitorsionparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+pitdict = {}
+for m,params in enumerate(prm.pitorsionparams):
+  pitdict[(params[0],params[1])] = (m,params)
+         
+flags = len(prm.pitorsionparams)*[0]
+pitorsiontype = []
+pitorsionparams = []
+
+for tmp1,tmp2,atom1,atom2,tmp3,tmp4 in pitorsionlist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  
+  if (c1,c2) in pitdict: m,params = pitdict[(c1,c2)]
+  elif (c2,c1) in pitdict: m,params = pitdict[(c2,c1)]
+  else:
+    # NOTE: probably this PiT should be deleted from enumeration list
+    #       similar to olist for impropers above
+    # IMPORTANT: look at other errors and messages t2lmp.py is producing
+    error("PiTorsion not found: %d %d: %d %d" % (atom1,atom2,c1,c2))
+    pitorsiontype.append(0)
+    continue
     
+  if not flags[m]:
+    v1 = params[2:]
+    pitorsionparams.append(v1)
+    flags[m] = len(pitorsionparams)
+  pitorsiontype.append(flags[m])
+
+print "PRM pitor param",len(prm.pitorsionparams)
+print "PiTor list",len(pitorsionlist)
+print "Flags",flags
+
 # ----------------------------------------
 # assign each atom to a Tinker group
 # NOTE: doing this inside LAMMPS now
@@ -1009,6 +1127,7 @@ nbonds = len(blist)
 nangles = len(alist)
 ndihedrals = len(dlist)
 nimpropers = len(olist)
+npitorsions = len(pitorsionlist)
 
 # data file header values
 
@@ -1119,6 +1238,24 @@ if nimpropers:
     lines.append(line+'\n')
   d.sections["Impropers"] = lines
 
+if npitorsions:
+  d.headers["pitorsions"] = len(pitorsionlist)
+  d.headers["pitorsion types"] = len(pitorsionparams)
+  
+  lines = []
+  for i,one in enumerate(pitorsionparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["PiTorsion Coeffs"] = lines
+
+  lines = [] 
+  for i,one in enumerate(pitorsionlist):
+    line = "%d %d %d %d %d %d %d %d" % \
+           (i+1,pitorsiontype[i],one[0],one[1],one[2],one[3],one[4],one[5])
+    lines.append(line+'\n')
+  d.sections["PiTorsions"] = lines
+
 d.write(datafile)
 
 # print stats to screen
@@ -1129,11 +1266,13 @@ print "Tinker XYZ types =",len(tink2lmp)
 print "Tinker PRM types =",prm.ntypes
 #print "Tinker groups =",ngroups
 print "Nmol =",nmol
-print "Nbonds =",len(blist)
-print "Nangles =",len(alist)
-print "Ndihedrals =",len(dlist)
-print "Nimpropers =",len(olist)
+print "Nbonds =",nbonds
+print "Nangles =",nangles
+print "Ndihedrals =",ndihedrals
+print "Nimpropers =",nimpropers
+print "Npitorsions =",npitorsions
 print "Nbondtypes =",len(bparams)
 print "Nangletypes =",len(aparams)
 print "Ndihedraltypes =",len(dparams)
 print "Nimpropertypes =",len(oparams)
+print "Npitorsiontypes =",len(pitorsionparams)

From 60b7da84dbf95e54a332f0ca9b4f0dbdaa3c3950 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 4 Mar 2022 13:56:55 -0700
Subject: [PATCH 073/585] add comment of something to check

---
 tools/tinker/tinker2lmp.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index d0535d377e..6d867673f9 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -600,6 +600,10 @@ for atom2 in id:
 #   additional loop over bonds of atom3
 # avoid double counting the reverse dihedral by use of ddict dictionary
 
+# NOTE: could just avoid double count by "if atom1 < atom4" as in bond, angle ?
+#       gives different list, but is it still identical ?
+#       would have to check 2 data files, write comparison Py script
+
 id = xyz.id
 type = xyz.type
 bonds = xyz.bonds

From 5c10b621b32503565510ba4093ad328f9e0d676c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 7 Mar 2022 10:31:09 -0700
Subject: [PATCH 074/585] add pitorion logic to new fix

---
 examples/amoeba/in.ubiquitin |   5 +-
 src/AMOEBA/fix_pitorsion.cpp | 623 ++++++++++++++++++-----------------
 src/AMOEBA/fix_pitorsion.h   |  79 ++---
 3 files changed, 354 insertions(+), 353 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 66ab107f79..36a455c149 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -14,11 +14,14 @@ improper_style  amoeba
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
+fix             pitorsion all pitorsion
+
 fix             extra all property/atom &
                 i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
-read_data       data.ubiquitin fix amtype NULL "Tinker Types"
+read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
+                fix pitorsion pitorsions PiTorsions
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
diff --git a/src/AMOEBA/fix_pitorsion.cpp b/src/AMOEBA/fix_pitorsion.cpp
index 15f2a8f79d..ec8f0d71be 100644
--- a/src/AMOEBA/fix_pitorsion.cpp
+++ b/src/AMOEBA/fix_pitorsion.cpp
@@ -12,25 +12,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-/* ----------------------------------------------------------------------
-   Contributing authors:
-   Xiaohu Hu, CMB/ORNL (hux2@ornl.gov)
-   David Hyde-Volpe, Tigran Abramyan, and Robert A. Latour (Clemson University)
-   Chris Lorenz (Kings College-London)
-
-   Implementation of the CHARMM CMAP; adds an extra energy term for the
-   peptide backbone dihedrals.  The tools/ch2lmp/charmm2lammps.pl
-   conversion script, which generates an extra section in the LAMMPS data
-   file, is needed in order to generate the info used by this fix style.
-
-   References:
-   - MacKerell et al., J. Am. Chem. Soc. 126(2004):698-699.
-   - MacKerell et al., J. Comput. Chem. 25(2004):1400-1415.
-------------------------------------------------------------------------- */
-
-// read_data data.ubiquitin fix pitorsion pitorsions PiTorsions
-
-
 #include "fix_pitorsion.h"
 
 #include <cmath>
@@ -50,21 +31,21 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-#define MAXLINE 256
-#define LISTDELTA 10000
+#define PITORSIONMAX 6
+#define LISTDELTA 8196
 #define LB_FACTOR 1.5
 
 /* ---------------------------------------------------------------------- */
 
 FixPiTorsion::FixPiTorsion(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  crosstermlist(nullptr), num_crossterm(nullptr), crossterm_type(nullptr),
-  crossterm_atom1(nullptr), crossterm_atom2(nullptr), crossterm_atom3(nullptr),
-  crossterm_atom4(nullptr), crossterm_atom5(nullptr),
-  g_axis(nullptr), cmapgrid(nullptr), d1cmapgrid(nullptr), d2cmapgrid(nullptr),
-  d12cmapgrid(nullptr)
+  pitorsion_list(nullptr), num_pitorsion(nullptr), pitorsion_type(nullptr),
+  pitorsion_atom1(nullptr), pitorsion_atom2(nullptr), pitorsion_atom3(nullptr),
+  pitorsion_atom4(nullptr), pitorsion_atom5(nullptr), pitorsion_atom6(nullptr)
 {
-  if (narg != 4) error->all(FLERR,"Illegal fix cmap command");
+  if (narg != 3) error->all(FLERR,"Illegal fix pitorsion command");
+
+  // settings for this fix
 
   restart_global = 1;
   restart_peratom = 1;
@@ -85,70 +66,59 @@ FixPiTorsion::FixPiTorsion(LAMMPS *lmp, int narg, char **arg) :
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
 
-  // allocate memory for CMAP data
-
-  memory->create(g_axis,CMAPDIM,"cmap:g_axis");
-  memory->create(cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:grid");
-  memory->create(d1cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:d1grid");
-  memory->create(d2cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:d2grid");
-  memory->create(d12cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:d12grid");
-
-  // read and setup CMAP data
-
-  read_grid_map(arg[3]);
-
   // perform initial allocation of atom-based arrays
-  // register with Atom class
 
-  num_crossterm = nullptr;
-  crossterm_type = nullptr;
-  crossterm_atom1 = nullptr;
-  crossterm_atom2 = nullptr;
-  crossterm_atom3 = nullptr;
-  crossterm_atom4 = nullptr;
-  crossterm_atom5 = nullptr;
+  num_pitorsion = nullptr;
+  pitorsion_type = nullptr;
+  pitorsion_atom1 = nullptr;
+  pitorsion_atom2 = nullptr;
+  pitorsion_atom3 = nullptr;
+  pitorsion_atom4 = nullptr;
+  pitorsion_atom5 = nullptr;
+  pitorsion_atom6 = nullptr;
+
+  // register with Atom class
 
   nmax_previous = 0;
   grow_arrays(atom->nmax);
   atom->add_callback(Atom::GROW);
   atom->add_callback(Atom::RESTART);
 
-  // local list of crossterms
+  // list of all pitorsions to compute on this proc
 
-  ncmap = 0;
-  maxcrossterm = 0;
-  crosstermlist = nullptr;
+  npitorsion_list = 0;
+  max_pitorsion_list = 0;
+  pitorsion_list = nullptr;
 }
 
 /* --------------------------------------------------------------------- */
 
-FixCMAP::~FixCMAP()
+FixPiTorsion::~FixPiTorsion()
 {
   // unregister callbacks to this fix from Atom class
 
   atom->delete_callback(id,Atom::GROW);
   atom->delete_callback(id,Atom::RESTART);
 
-  memory->destroy(g_axis);
-  memory->destroy(cmapgrid);
-  memory->destroy(d1cmapgrid);
-  memory->destroy(d2cmapgrid);
-  memory->destroy(d12cmapgrid);
+  // per-atom data
 
-  memory->destroy(crosstermlist);
+  memory->destroy(num_pitorsion);
+  memory->destroy(pitorsion_type);
+  memory->destroy(pitorsion_atom1);
+  memory->destroy(pitorsion_atom2);
+  memory->destroy(pitorsion_atom3);
+  memory->destroy(pitorsion_atom4);
+  memory->destroy(pitorsion_atom5);
+  memory->destroy(pitorsion_atom6);
 
-  memory->destroy(num_crossterm);
-  memory->destroy(crossterm_type);
-  memory->destroy(crossterm_atom1);
-  memory->destroy(crossterm_atom2);
-  memory->destroy(crossterm_atom3);
-  memory->destroy(crossterm_atom4);
-  memory->destroy(crossterm_atom5);
+  // compute list
+
+  memory->destroy(pitorsion_list);
 }
 
 /* ---------------------------------------------------------------------- */
 
-int FixCMAP::setmask()
+int FixPiTorsion::setmask()
 {
   int mask = 0;
   mask |= PRE_NEIGHBOR;
@@ -161,28 +131,8 @@ int FixCMAP::setmask()
 
 /* ---------------------------------------------------------------------- */
 
-void FixCMAP::init()
+void FixPiTorsion::init()
 {
-  int i;
-  double angle;
-
-  i = 0;
-  angle = -180.0;
-  while (angle < 180.0) {
-    g_axis[i] = angle;
-    angle += CMAPDX;
-    i++;
-  }
-
-  // pre-compute the derivatives of the maps
-
-  for (i = 0; i < 6; i++)
-    set_map_derivatives(cmapgrid[i],d1cmapgrid[i],d2cmapgrid[i],d12cmapgrid[i]);
-
-  // define newton_bond here in case restart file was read (not data file)
-
-  newton_bond = force->newton_bond;
-
   if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
@@ -191,7 +141,7 @@ void FixCMAP::init()
 
 /* --------------------------------------------------------------------- */
 
-void FixCMAP::setup(int vflag)
+void FixPiTorsion::setup(int vflag)
 {
   pre_neighbor();
 
@@ -206,82 +156,88 @@ void FixCMAP::setup(int vflag)
 
 /* --------------------------------------------------------------------- */
 
-void FixCMAP::setup_pre_neighbor()
+void FixPiTorsion::setup_pre_neighbor()
 {
   pre_neighbor();
 }
 
 /* --------------------------------------------------------------------- */
 
-void FixCMAP::setup_pre_reverse(int eflag, int vflag)
+void FixPiTorsion::setup_pre_reverse(int eflag, int vflag)
 {
   pre_reverse(eflag,vflag);
 }
 
 /* --------------------------------------------------------------------- */
 
-void FixCMAP::min_setup(int vflag)
+void FixPiTorsion::min_setup(int vflag)
 {
   pre_neighbor();
   post_force(vflag);
 }
 
 /* ----------------------------------------------------------------------
-   store local neighbor list as if newton_bond = OFF, even if actually ON
+   store local neighbor list for newton_bond ON
 ------------------------------------------------------------------------- */
 
-void FixCMAP::pre_neighbor()
+void FixPiTorsion::pre_neighbor()
 {
-  int i,m,atom1,atom2,atom3,atom4,atom5;
+  int i,m,atom1,atom2,atom3,atom4,atom5,atom6;
 
-  // guesstimate initial length of local crossterm list
-  // if ncmap was not set (due to read_restart, no read_data),
+  // guesstimate initial length of local pitorsion list
+  // if npitorsion_global was not set (due to read_restart, no read_data),
   //   then list will grow by LISTDELTA chunks
 
-  if (maxcrossterm == 0) {
-    if (nprocs == 1) maxcrossterm = ncmap;
-    else maxcrossterm = static_cast<int> (LB_FACTOR*ncmap/nprocs);
-    memory->create(crosstermlist,maxcrossterm,6,"cmap:crosstermlist");
+  if (max_pitorsion_list == 0) {
+    if (nprocs == 1) max_pitorsion_list = npitorsion_global;
+    else max_pitorsion_list = 
+           static_cast<int> (LB_FACTOR*npitorsion_global/nprocs);
+    memory->create(pitorsion_list,max_pitorsion_list,7,
+                   "pitorsion:pitorsion_list");
   }
 
   int nlocal = atom->nlocal;
-
-  ncrosstermlist = 0;
+  pitorsion_list = 0;
 
   for (i = 0; i < nlocal; i++) {
-    for (m = 0; m < num_crossterm[i]; m++) {
-      atom1 = atom->map(crossterm_atom1[i][m]);
-      atom2 = atom->map(crossterm_atom2[i][m]);
-      atom3 = atom->map(crossterm_atom3[i][m]);
-      atom4 = atom->map(crossterm_atom4[i][m]);
-      atom5 = atom->map(crossterm_atom5[i][m]);
+    for (m = 0; m < num_pitorsion[i]; m++) {
+      atom1 = atom->map(pitorsion_atom1[i][m]);
+      atom2 = atom->map(pitorsion_atom2[i][m]);
+      atom3 = atom->map(pitorsion_atom3[i][m]);
+      atom4 = atom->map(pitorsion_atom4[i][m]);
+      atom5 = atom->map(pitorsion_atom5[i][m]);
+      atom6 = atom->map(pitorsion_atom6[i][m]);
 
       if (atom1 == -1 || atom2 == -1 || atom3 == -1 ||
           atom4 == -1 || atom5 == -1)
-        error->one(FLERR,"CMAP atoms {} {} {} {} {} missing on "
-                                     "proc {} at step {}",
-                                     crossterm_atom1[i][m],crossterm_atom2[i][m],
-                                     crossterm_atom3[i][m],crossterm_atom4[i][m],
-                                     crossterm_atom5[i][m],me,update->ntimestep);
+        error->one(FLERR,"PiTorsion atoms {} {} {} {} {} {} missing on "
+                   "proc {} at step {}",
+                   pitorsion_atom1[i][m],pitorsion_atom2[i][m],
+                   pitorsion_atom3[i][m],pitorsion_atom4[i][m],
+                   pitorsion_atom5[i][m],pitorsion_atom6[i][m],
+                   me,update->ntimestep);
       atom1 = domain->closest_image(i,atom1);
       atom2 = domain->closest_image(i,atom2);
       atom3 = domain->closest_image(i,atom3);
       atom4 = domain->closest_image(i,atom4);
       atom5 = domain->closest_image(i,atom5);
+      atom6 = domain->closest_image(i,atom6);
 
       if (i <= atom1 && i <= atom2 && i <= atom3 &&
-          i <= atom4 && i <= atom5) {
-        if (ncrosstermlist == maxcrossterm) {
-          maxcrossterm += LISTDELTA;
-          memory->grow(crosstermlist,maxcrossterm,6,"cmap:crosstermlist");
+          i <= atom4 && i <= atom5 && i <= atom6) {
+        if (npitorsion_list == max_pitorsion_list) {
+          max_pitorsion_list += LISTDELTA;
+          memory->grow(pitorsion_list,max_pitorsion_list,7,
+                       "pitorsion:pitorsion_list");
         }
-        crosstermlist[ncrosstermlist][0] = atom1;
-        crosstermlist[ncrosstermlist][1] = atom2;
-        crosstermlist[ncrosstermlist][2] = atom3;
-        crosstermlist[ncrosstermlist][3] = atom4;
-        crosstermlist[ncrosstermlist][4] = atom5;
-        crosstermlist[ncrosstermlist][5] = crossterm_type[i][m];
-        ncrosstermlist++;
+        pitorsion_list[npitorsion_list][0] = atom1;
+        pitorsion_list[npitorsion_list][1] = atom2;
+        pitorsion_list[npitorsion_list][2] = atom3;
+        pitorsion_list[npitorsion_list][3] = atom4;
+        pitorsion_list[npitorsion_list][4] = atom5;
+        pitorsion_list[npitorsion_list][5] = atom6;
+        pitorsion_list[npitorsion_list][6] = pitorsion_type[i][m];
+        npitorsion_list++;
       }
     }
   }
@@ -291,7 +247,7 @@ void FixCMAP::pre_neighbor()
    store eflag, so can use it in post_force to tally per-atom energies
 ------------------------------------------------------------------------- */
 
-void FixCMAP::pre_reverse(int eflag, int /*vflag*/)
+void FixPiTorsion::pre_reverse(int eflag, int /*vflag*/)
 {
   eflag_caller = eflag;
 }
@@ -300,18 +256,62 @@ void FixCMAP::pre_reverse(int eflag, int /*vflag*/)
    compute PiTorsion terms as if newton_bond = OFF, even if actually ON
 ------------------------------------------------------------------------- */
 
-void FixCMAP::post_force(int vflag)
+void FixPiTorsion::post_force(int vflag)
 {
+  int ia,ib,ic,id,ie,ig,ptype;
+  double e,dedphi;
+  double xt,yt,zt,rt2;
+  double xu,yu,zu,ru2;
+  double xtu,ytu,ztu;
+  double rdc,rtru;
+  double v2,c2,s2;
+  double phi2,dphi2;
+  double sine,cosine;
+  double sine2,cosine2;
+  double xia,yia,zia;
+  double xib,yib,zib;
+  double xic,yic,zic;
+  double xid,yid,zid;
+  double xie,yie,zie;
+  double xig,yig,zig;
+  double xip,yip,zip;
+  double xiq,yiq,ziq;
+  double xad,yad,zad;
+  double xbd,ybd,zbd;
+  double xec,yec,zec;
+  double xgc,ygc,zgc;
+  double xcp,ycp,zcp;
+  double xdc,ydc,zdc;
+  double xqd,yqd,zqd;
+  double xdp,ydp,zdp;
+  double xqc,yqc,zqc;
+  double dedxt,dedyt,dedzt;
+  double dedxu,dedyu,dedzu;
+  double dedxia,dedyia,dedzia;
+  double dedxib,dedyib,dedzib;
+  double dedxic,dedyic,dedzic;
+  double dedxid,dedyid,dedzid;
+  double dedxie,dedyie,dedzie;
+  double dedxig,dedyig,dedzig;
+  double dedxip,dedyip,dedzip;
+  double dedxiq,dedyiq,dedziq;
+  double vxterm,vyterm,vzterm;
+  double vxx,vyy,vzz;
+  double vyx,vzx,vzy;
+
   double **x = atom->x;
   double **f = atom->f;
 
-  for (int n = 0; n < npitors; n++) {
-    ia = ipit[n][0];
-    ib = ipit[n][1];
-    ic = ipit[n][2];
-    id = ipit[n][3];
-    ie = ipit[n][4];
-    ig = ipit[n][5];
+  epitorsion = 0.0;
+
+  for (int n = 0; n < npitorsion_list; n++) {
+    ia = pitorsion_list[n][0];
+    ib = pitorsion_list[n][0];
+    ic = pitorsion_list[n][0];
+    id = pitorsion_list[n][0];
+    ie = pitorsion_list[n][0];
+    ig = pitorsion_list[n][0];
+    ptype = pitorsion_list[n][6];
 
     // compute the value of the pi-system torsion angle
 
@@ -384,7 +384,7 @@ void FixCMAP::post_force(int vflag)
 
     // set the pi-system torsion parameters for this angle
         
-    v2 = kpit(i);
+    v2 = kpit[ptype];
     c2 = -1.0;
     s2 = 0.0;
 
@@ -397,6 +397,8 @@ void FixCMAP::post_force(int vflag)
 
     // calculate pi-system torsion energy and master chain rule term
 
+    // NOTE: is ptornunit 1.0 ?
+    double ptorunit = 1.0;
     e = ptorunit * v2 * phi2;
     dedphi = ptorunit * v2 * dphi2;
 
@@ -453,7 +455,7 @@ void FixCMAP::post_force(int vflag)
 
     // increment the total pi-system torsion energy and gradient
 
-    ept += e;
+    epitorsion += e;
 
     f[ia][0] += dedxia;
     f[ia][1] += dedyia;
@@ -497,26 +499,26 @@ void FixCMAP::post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixCMAP::post_force_respa(int vflag, int ilevel, int /*iloop*/)
+void FixPiTorsion::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 {
   if (ilevel == ilevel_respa) post_force(vflag);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixCMAP::min_post_force(int vflag)
+void FixPiTorsion::min_post_force(int vflag)
 {
   post_force(vflag);
 }
 
 /* ----------------------------------------------------------------------
-   energy of CMAP term
+   energy of PiTorsion term
 ------------------------------------------------------------------------- */
 
-double FixCMAP::compute_scalar()
+double FixPiTorsion::compute_scalar()
 {
   double all;
-  MPI_Allreduce(&ecmap,&all,1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&epitorsion,&all,1,MPI_DOUBLE,MPI_SUM,world);
   return all;
 }
 
@@ -526,10 +528,10 @@ double FixCMAP::compute_scalar()
 // ----------------------------------------------------------------------
 // ----------------------------------------------------------------------
 
-void FixCMAP::read_data_header(char *line)
+void FixPiTorsion::read_data_header(char *line)
 {
   if (strstr(line,"pitorsions")) {
-    sscanf(line,BIGINT_FORMAT,&ncmap);
+    sscanf(line,BIGINT_FORMAT,&npitorsion_global);
   } else error->all(FLERR,"Invalid read data header line for fix pitorsion");
 
   // didn't set in constructor because this fix could be defined
@@ -541,14 +543,14 @@ void FixCMAP::read_data_header(char *line)
 /* ----------------------------------------------------------------------
    unpack N lines in buf from section of data file labeled by keyword
    id_offset is applied to atomID fields if multiple data files are read
-   store CMAP interactions as if newton_bond = OFF, even if actually ON
+   store PiTorsion interactions as if newton_bond = OFF, even if actually ON
 ------------------------------------------------------------------------- */
 
-void FixCMAP::read_data_section(char *keyword, int n, char *buf,
-                                 tagint id_offset)
+void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
+                                     tagint id_offset)
 {
   int m,tmp,itype;
-  tagint atom1,atom2,atom3,atom4,atom5;
+  tagint atom1,atom2,atom3,atom4,atom5,atom6;
   char *next;
 
   next = strchr(buf,'\n');
@@ -561,79 +563,98 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf,
 
   // loop over lines of PiTorsions
   // tokenize the line into values
-  // add crossterm to one of my atoms, depending on newton_bond
+  // add PiTorsion to one or more of my atoms, depending on newton_bond
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
     *next = '\0';
     sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
-           " " TAGINT_FORMAT " " TAGINT_FORMAT,
-           &tmp,&itype,&atom1,&atom2,&atom3,&atom4,&atom5);
+           " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
+           &tmp,&itype,&atom1,&atom2,&atom3,&atom4,&atom5,&atom6);
 
     atom1 += id_offset;
     atom2 += id_offset;
     atom3 += id_offset;
     atom4 += id_offset;
     atom5 += id_offset;
+    atom6 += id_offset;
 
     if ((m = atom->map(atom1)) >= 0) {
-      if (num_crossterm[m] == CMAPMAX)
-        error->one(FLERR,"Too many CMAP crossterms for one atom");
-      crossterm_type[m][num_crossterm[m]] = itype;
-      crossterm_atom1[m][num_crossterm[m]] = atom1;
-      crossterm_atom2[m][num_crossterm[m]] = atom2;
-      crossterm_atom3[m][num_crossterm[m]] = atom3;
-      crossterm_atom4[m][num_crossterm[m]] = atom4;
-      crossterm_atom5[m][num_crossterm[m]] = atom5;
-      num_crossterm[m]++;
+      if (num_pitorsion[m] == PITORSIONMAX)
+        error->one(FLERR,"Too many PiTorsions for one atom");
+      pitorsion_type[m][num_pitorsion[m]] = itype;
+      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+      num_pitorsion[m]++;
     }
 
     if ((m = atom->map(atom2)) >= 0) {
-      if (num_crossterm[m] == CMAPMAX)
-        error->one(FLERR,"Too many CMAP crossterms for one atom");
-      crossterm_type[m][num_crossterm[m]] = itype;
-      crossterm_atom1[m][num_crossterm[m]] = atom1;
-      crossterm_atom2[m][num_crossterm[m]] = atom2;
-      crossterm_atom3[m][num_crossterm[m]] = atom3;
-      crossterm_atom4[m][num_crossterm[m]] = atom4;
-      crossterm_atom5[m][num_crossterm[m]] = atom5;
-      num_crossterm[m]++;
+      if (num_pitorsion[m] == PITORSIONMAX)
+        error->one(FLERR,"Too many PiTorsions for one atom");
+      pitorsion_type[m][num_pitorsion[m]] = itype;
+      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+      num_pitorsion[m]++;
     }
 
     if ((m = atom->map(atom3)) >= 0) {
-      if (num_crossterm[m] == CMAPMAX)
-        error->one(FLERR,"Too many CMAP crossterms for one atom");
-      crossterm_type[m][num_crossterm[m]] = itype;
-      crossterm_atom1[m][num_crossterm[m]] = atom1;
-      crossterm_atom2[m][num_crossterm[m]] = atom2;
-      crossterm_atom3[m][num_crossterm[m]] = atom3;
-      crossterm_atom4[m][num_crossterm[m]] = atom4;
-      crossterm_atom5[m][num_crossterm[m]] = atom5;
-      num_crossterm[m]++;
+      if (num_pitorsion[m] == PITORSIONMAX)
+        error->one(FLERR,"Too many PiTorsions for one atom");
+      pitorsion_type[m][num_pitorsion[m]] = itype;
+      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+      num_pitorsion[m]++;
     }
 
     if ((m = atom->map(atom4)) >= 0) {
-      if (num_crossterm[m] == CMAPMAX)
-        error->one(FLERR,"Too many CMAP crossterms for one atom");
-      crossterm_type[m][num_crossterm[m]] = itype;
-      crossterm_atom1[m][num_crossterm[m]] = atom1;
-      crossterm_atom2[m][num_crossterm[m]] = atom2;
-      crossterm_atom3[m][num_crossterm[m]] = atom3;
-      crossterm_atom4[m][num_crossterm[m]] = atom4;
-      crossterm_atom5[m][num_crossterm[m]] = atom5;
-      num_crossterm[m]++;
+      if (num_pitorsion[m] == PITORSIONMAX)
+        error->one(FLERR,"Too many PiTorsions for one atom");
+      pitorsion_type[m][num_pitorsion[m]] = itype;
+      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+      num_pitorsion[m]++;
     }
 
     if ((m = atom->map(atom5)) >= 0) {
-      if (num_crossterm[m] == CMAPMAX)
-        error->one(FLERR,"Too many CMAP crossterms for one atom");
-      crossterm_type[m][num_crossterm[m]] = itype;
-      crossterm_atom1[m][num_crossterm[m]] = atom1;
-      crossterm_atom2[m][num_crossterm[m]] = atom2;
-      crossterm_atom3[m][num_crossterm[m]] = atom3;
-      crossterm_atom4[m][num_crossterm[m]] = atom4;
-      crossterm_atom5[m][num_crossterm[m]] = atom5;
-      num_crossterm[m]++;
+      if (num_pitorsion[m] == PITORSIONMAX)
+        error->one(FLERR,"Too many PiTorsions for one atom");
+      pitorsion_type[m][num_pitorsion[m]] = itype;
+      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+      num_pitorsion[m]++;
+    }
+
+    if ((m = atom->map(atom6)) >= 0) {
+      if (num_pitorsion[m] == PITORSIONMAX)
+        error->one(FLERR,"Too many PiTorsions for one atom");
+      pitorsion_type[m][num_pitorsion[m]] = itype;
+      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+      num_pitorsion[m]++;
     }
 
     buf = next + 1;
@@ -642,9 +663,9 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf,
 
 /* ---------------------------------------------------------------------- */
 
-bigint FixCMAP::read_data_skip_lines(char * /*keyword*/)
+bigint FixPiTorsion::read_data_skip_lines(char * /*keyword*/)
 {
-  return ncmap;
+  return npitorsion_global;
 }
 
 /* ----------------------------------------------------------------------
@@ -652,20 +673,20 @@ bigint FixCMAP::read_data_skip_lines(char * /*keyword*/)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixCMAP::write_data_header(FILE *fp, int /*mth*/)
+void FixPiTorsion::write_data_header(FILE *fp, int /*mth*/)
 {
-  fprintf(fp,BIGINT_FORMAT " cmap crossterms\n",ncmap);
+  fprintf(fp,BIGINT_FORMAT " pitorsions\n",npitorsion_global);
 }
 
 /* ----------------------------------------------------------------------
    return size I own for Mth data section
    # of data sections = 1 for this fix
-   nx = # of crossterms owned by my local atoms
-     if newton_bond off, atom only owns crossterm if it is atom3
-   ny = columns = type + 5 atom IDs
+   nx = # of PiTorsions owned by my local atoms
+     if newton_bond off, atom only owns PiTorsion if it is atom3
+   ny = columns = type + 6 atom IDs
 ------------------------------------------------------------------------- */
 
-void FixCMAP::write_data_section_size(int /*mth*/, int &nx, int &ny)
+void FixPiTorsion::write_data_section_size(int /*mth*/, int &nx, int &ny)
 {
   int i,m;
 
@@ -674,22 +695,24 @@ void FixCMAP::write_data_section_size(int /*mth*/, int &nx, int &ny)
 
   nx = 0;
   for (i = 0; i < nlocal; i++)
-    for (m = 0; m < num_crossterm[i]; m++)
-      if (crossterm_atom3[i][m] == tag[i]) nx++;
+    for (m = 0; m < num_pitorsion[i]; m++)
+      if (pitorsion_atom3[i][m] == tag[i]) nx++;
 
-  ny = 6;
+  // NOTE: should be a check for newton bond?
+
+  ny = 7;
 }
 
 /* ----------------------------------------------------------------------
    pack values for Mth data section into 2d buf
-   buf allocated by caller as owned crossterms by 6
+   buf allocated by caller as owned PiTorsions by 7
 ------------------------------------------------------------------------- */
 
-void FixCMAP::write_data_section_pack(int /*mth*/, double **buf)
+void FixPiTorsion::write_data_section_pack(int /*mth*/, double **buf)
 {
   int i,m;
 
-  // 1st column = CMAP type
+  // 1st column = PiTorsion type
   // 2nd-6th columns = 5 atom IDs
 
   tagint *tag = atom->tag;
@@ -697,14 +720,16 @@ void FixCMAP::write_data_section_pack(int /*mth*/, double **buf)
 
   int n = 0;
   for (i = 0; i < nlocal; i++) {
-    for (m = 0; m < num_crossterm[i]; m++) {
-      if (crossterm_atom3[i][m] != tag[i]) continue;
-      buf[n][0] = ubuf(crossterm_type[i][m]).d;
-      buf[n][1] = ubuf(crossterm_atom1[i][m]).d;
-      buf[n][2] = ubuf(crossterm_atom2[i][m]).d;
-      buf[n][3] = ubuf(crossterm_atom3[i][m]).d;
-      buf[n][4] = ubuf(crossterm_atom4[i][m]).d;
-      buf[n][5] = ubuf(crossterm_atom5[i][m]).d;
+    for (m = 0; m < num_pitorsion[i]; m++) {
+      // NOTE: check for newton bond on/off ?
+      if (pitorsion_atom3[i][m] != tag[i]) continue;
+      buf[n][0] = ubuf(pitorsion_type[i][m]).d;
+      buf[n][1] = ubuf(pitorsion_atom1[i][m]).d;
+      buf[n][2] = ubuf(pitorsion_atom2[i][m]).d;
+      buf[n][3] = ubuf(pitorsion_atom3[i][m]).d;
+      buf[n][4] = ubuf(pitorsion_atom4[i][m]).d;
+      buf[n][5] = ubuf(pitorsion_atom5[i][m]).d;
+      buf[n][6] = ubuf(pitorsion_atom6[i][m]).d;
       n++;
     }
   }
@@ -716,9 +741,9 @@ void FixCMAP::write_data_section_pack(int /*mth*/, double **buf)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixCMAP::write_data_section_keyword(int /*mth*/, FILE *fp)
+void FixPiTorsion::write_data_section_keyword(int /*mth*/, FILE *fp)
 {
-  fprintf(fp,"\nCMAP\n\n");
+  fprintf(fp,"\nPiTorsion\n\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -728,7 +753,7 @@ void FixCMAP::write_data_section_keyword(int /*mth*/, FILE *fp)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixCMAP::write_data_section(int /*mth*/, FILE *fp,
+void FixPiTorsion::write_data_section(int /*mth*/, FILE *fp,
                                   int n, double **buf, int index)
 {
   for (int i = 0; i < n; i++)
@@ -749,12 +774,12 @@ void FixCMAP::write_data_section(int /*mth*/, FILE *fp,
    pack entire state of Fix into one write
 ------------------------------------------------------------------------- */
 
-void FixCMAP::write_restart(FILE *fp)
+void FixPiTorsion::write_restart(FILE *fp)
 {
   if (comm->me == 0) {
     int size = sizeof(bigint);
     fwrite(&size,sizeof(int),1,fp);
-    fwrite(&ncmap,sizeof(bigint),1,fp);
+    fwrite(&npitorsion_global,sizeof(bigint),1,fp);
   }
 }
 
@@ -762,27 +787,27 @@ void FixCMAP::write_restart(FILE *fp)
    use state info from restart file to restart the Fix
 ------------------------------------------------------------------------- */
 
-void FixCMAP::restart(char *buf)
+void FixPiTorsion::restart(char *buf)
 {
-  ncmap = *((bigint *) buf);
+  npitorsion_global = *((bigint *) buf);
 }
 
 /* ----------------------------------------------------------------------
    pack values in local atom-based arrays for restart file
 ------------------------------------------------------------------------- */
 
-int FixCMAP::pack_restart(int i, double *buf)
+int FixPiTorsion::pack_restart(int i, double *buf)
 {
   int n = 1;
-  for (int m = 0; m < num_crossterm[i]; m++) {
-    buf[n++] = ubuf(MAX(crossterm_type[i][m],-crossterm_type[i][m])).d;
-    buf[n++] = ubuf(crossterm_atom1[i][m]).d;
-    buf[n++] = ubuf(crossterm_atom2[i][m]).d;
-    buf[n++] = ubuf(crossterm_atom3[i][m]).d;
-    buf[n++] = ubuf(crossterm_atom4[i][m]).d;
-    buf[n++] = ubuf(crossterm_atom5[i][m]).d;
+  for (int m = 0; m < num_pitorsion[i]; m++) {
+    buf[n++] = ubuf(MAX(pitorsion_type[i][m],-pitorsion_type[i][m])).d;
+    buf[n++] = ubuf(pitorsion_atom1[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom2[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom3[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom4[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom5[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom6[i][m]).d;
   }
-  // pack buf[0] this way because other fixes unpack it
   buf[0] = n;
 
   return n;
@@ -792,7 +817,7 @@ int FixCMAP::pack_restart(int i, double *buf)
    unpack values from atom->extra array to restart the fix
 ------------------------------------------------------------------------- */
 
-void FixCMAP::unpack_restart(int nlocal, int nth)
+void FixPiTorsion::unpack_restart(int nlocal, int nth)
 {
   double **extra = atom->extra;
 
@@ -803,15 +828,16 @@ void FixCMAP::unpack_restart(int nlocal, int nth)
    for (int i = 0; i < nth; i++) n += static_cast<int> (extra[nlocal][n]);
 
    int count = static_cast<int> (extra[nlocal][n++]);
-   num_crossterm[nlocal] = (count-1)/6;
+   num_pitorsion[nlocal] = (count-1)/7;
 
-   for (int m = 0; m < num_crossterm[nlocal]; m++) {
-     crossterm_type[nlocal][m] = (int) ubuf(extra[nlocal][n++]).i;
-     crossterm_atom1[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
-     crossterm_atom2[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
-     crossterm_atom3[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
-     crossterm_atom4[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
-     crossterm_atom5[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+   for (int m = 0; m < num_pitorsion[nlocal]; m++) {
+     pitorsion_type[nlocal][m] = (int) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom1[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom2[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom3[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom4[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom5[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom6[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
    }
 }
 
@@ -819,44 +845,46 @@ void FixCMAP::unpack_restart(int nlocal, int nth)
    maxsize of any atom's restart data
 ------------------------------------------------------------------------- */
 
-int FixCMAP::maxsize_restart()
+int FixPiTorsion::maxsize_restart()
 {
-  return 1 + CMAPMAX*6;
+  return 1 + PITORSIONMAX*6;
 }
 
 /* ----------------------------------------------------------------------
    size of atom nlocal's restart data
 ------------------------------------------------------------------------- */
 
-int FixCMAP::size_restart(int nlocal)
+int FixPiTorsion::size_restart(int nlocal)
 {
-  return 1 + num_crossterm[nlocal]*6;
+  return 1 + num_pitorsion[nlocal]*7;
 }
 
 /* ----------------------------------------------------------------------
-   allocate atom-based array
+   allocate atom-based arrays
 ------------------------------------------------------------------------- */
 
-void FixCMAP::grow_arrays(int nmax)
+void FixPiTorsion::grow_arrays(int nmax)
 {
-  num_crossterm = memory->grow(num_crossterm,nmax,"cmap:num_crossterm");
-  crossterm_type = memory->grow(crossterm_type,nmax,CMAPMAX,
-                                "cmap:crossterm_type");
-  crossterm_atom1 = memory->grow(crossterm_atom1,nmax,CMAPMAX,
-                                 "cmap:crossterm_atom1");
-  crossterm_atom2 = memory->grow(crossterm_atom2,nmax,CMAPMAX,
-                                 "cmap:crossterm_atom2");
-  crossterm_atom3 = memory->grow(crossterm_atom3,nmax,CMAPMAX,
-                                 "cmap:crossterm_atom3");
-  crossterm_atom4 = memory->grow(crossterm_atom4,nmax,CMAPMAX,
-                                 "cmap:crossterm_atom4");
-  crossterm_atom5 = memory->grow(crossterm_atom5,nmax,CMAPMAX,
-                                 "cmap:crossterm_atom5");
+  num_pitorsion = memory->grow(num_pitorsion,nmax,"pitorsion:num_pitorsion");
+  pitorsion_type = memory->grow(pitorsion_type,nmax,PITORSIONMAX,
+                                "pitorsion:pitorsion_type");
+  pitorsion_atom1 = memory->grow(pitorsion_atom1,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom1");
+  pitorsion_atom2 = memory->grow(pitorsion_atom2,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom2");
+  pitorsion_atom3 = memory->grow(pitorsion_atom3,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom3");
+  pitorsion_atom4 = memory->grow(pitorsion_atom4,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom4");
+  pitorsion_atom5 = memory->grow(pitorsion_atom5,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom5");
+  pitorsion_atom6 = memory->grow(pitorsion_atom6,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom6");
 
-  // must initialize num_crossterm to 0 for added atoms
+  // initialize num_pitorion to 0 for added atoms
   // may never be set for some atoms when data file is read
 
-  for (int i = nmax_previous; i < nmax; i++) num_crossterm[i] = 0;
+  for (int i = nmax_previous; i < nmax; i++) num_pitorsion[i] = 0;
   nmax_previous = nmax;
 }
 
@@ -864,17 +892,18 @@ void FixCMAP::grow_arrays(int nmax)
    copy values within local atom-based array
 ------------------------------------------------------------------------- */
 
-void FixCMAP::copy_arrays(int i, int j, int /*delflag*/)
+void FixPiTorsion::copy_arrays(int i, int j, int /*delflag*/)
 {
-  num_crossterm[j] = num_crossterm[i];
+  num_pitorsion[j] = num_pitorsion[i];
 
-  for (int k = 0; k < num_crossterm[j]; k++) {
-    crossterm_type[j][k] = crossterm_type[i][k];
-    crossterm_atom1[j][k] = crossterm_atom1[i][k];
-    crossterm_atom2[j][k] = crossterm_atom2[i][k];
-    crossterm_atom3[j][k] = crossterm_atom3[i][k];
-    crossterm_atom4[j][k] = crossterm_atom4[i][k];
-    crossterm_atom5[j][k] = crossterm_atom5[i][k];
+  for (int k = 0; k < num_pitorsion[j]; k++) {
+    pitorsion_type[j][k] = pitorsion_type[i][k];
+    pitorsion_atom1[j][k] = pitorsion_atom1[i][k];
+    pitorsion_atom2[j][k] = pitorsion_atom2[i][k];
+    pitorsion_atom3[j][k] = pitorsion_atom3[i][k];
+    pitorsion_atom4[j][k] = pitorsion_atom4[i][k];
+    pitorsion_atom5[j][k] = pitorsion_atom5[i][k];
+    pitorsion_atom6[j][k] = pitorsion_atom6[i][k];
   }
 }
 
@@ -882,26 +911,27 @@ void FixCMAP::copy_arrays(int i, int j, int /*delflag*/)
    initialize one atom's array values, called when atom is created
 ------------------------------------------------------------------------- */
 
-void FixCMAP::set_arrays(int i)
+void FixPiTorsion::set_arrays(int i)
 {
-  num_crossterm[i] = 0;
+  num_pitorsion[i] = 0;
 }
 
 /* ----------------------------------------------------------------------
    pack values in local atom-based array for exchange with another proc
 ------------------------------------------------------------------------- */
 
-int FixCMAP::pack_exchange(int i, double *buf)
+int FixPiTorsion::pack_exchange(int i, double *buf)
 {
   int n = 0;
-  buf[n++] = ubuf(num_crossterm[i]).d;
-  for (int m = 0; m < num_crossterm[i]; m++) {
-    buf[n++] = ubuf(crossterm_type[i][m]).d;
-    buf[n++] = ubuf(crossterm_atom1[i][m]).d;
-    buf[n++] = ubuf(crossterm_atom2[i][m]).d;
-    buf[n++] = ubuf(crossterm_atom3[i][m]).d;
-    buf[n++] = ubuf(crossterm_atom4[i][m]).d;
-    buf[n++] = ubuf(crossterm_atom5[i][m]).d;
+  buf[n++] = ubuf(num_pitorsion[i]).d;
+  for (int m = 0; m < num_pitorsion[i]; m++) {
+    buf[n++] = ubuf(pitorsion_type[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom1[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom2[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom3[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom4[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom5[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom6[i][m]).d;
   }
   return n;
 }
@@ -910,17 +940,18 @@ int FixCMAP::pack_exchange(int i, double *buf)
    unpack values in local atom-based array from exchange with another proc
 ------------------------------------------------------------------------- */
 
-int FixCMAP::unpack_exchange(int nlocal, double *buf)
+int FixPiTorsion::unpack_exchange(int nlocal, double *buf)
 {
   int n = 0;
-  num_crossterm[nlocal] = (int) ubuf(buf[n++]).i;
-  for (int m = 0; m < num_crossterm[nlocal]; m++) {
-    crossterm_type[nlocal][m] = (int) ubuf(buf[n++]).i;
-    crossterm_atom1[nlocal][m] = (tagint) ubuf(buf[n++]).i;
-    crossterm_atom2[nlocal][m] = (tagint) ubuf(buf[n++]).i;
-    crossterm_atom3[nlocal][m] = (tagint) ubuf(buf[n++]).i;
-    crossterm_atom4[nlocal][m] = (tagint) ubuf(buf[n++]).i;
-    crossterm_atom5[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+  num_pitorsion[nlocal] = (int) ubuf(buf[n++]).i;
+  for (int m = 0; m < num_pitorsion[nlocal]; m++) {
+    pitorsion_type[nlocal][m] = (int) ubuf(buf[n++]).i;
+    pitorsion_atom1[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    pitorsion_atom2[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    pitorsion_atom3[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    pitorsion_atom4[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    pitorsion_atom5[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    pitorsion_atom6[nlocal][m] = (tagint) ubuf(buf[n++]).i;
   }
   return n;
 }
@@ -929,12 +960,12 @@ int FixCMAP::unpack_exchange(int nlocal, double *buf)
    memory usage of local atom-based arrays
 ------------------------------------------------------------------------- */
 
-double FixCMAP::memory_usage()
+double FixPiTorsion::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = (double)nmax * sizeof(int);        // num_crossterm
-  bytes += (double)nmax*CMAPMAX * sizeof(int);      // crossterm_type
-  bytes += (double)5*nmax*CMAPMAX * sizeof(int);    // crossterm_atom 12345
-  bytes += (double)maxcrossterm*6 * sizeof(int);    // crosstermlist
+  double bytes = (double)nmax * sizeof(int);             // num_pitorsion
+  bytes += (double)nmax*PITORSIONMAX * sizeof(int);      // pitorsion_type
+  bytes += (double)6*nmax*PITORSIONMAX * sizeof(int);    // pitorsion_atom 123456
+  bytes += (double)7*max_pitorsion_list * sizeof(int);   // pitorsion_list
   return bytes;
 }
diff --git a/src/AMOEBA/fix_pitorsion.h b/src/AMOEBA/fix_pitorsion.h
index ae70f9faad..efb448a408 100644
--- a/src/AMOEBA/fix_pitorsion.h
+++ b/src/AMOEBA/fix_pitorsion.h
@@ -13,20 +13,20 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(cmap,FixCMAP);
+FixStyle(pitorsion,FixPiTorsion);
 // clang-format on
 #else
 
-#ifndef LMP_FIX_CMAP_H
-#define LMP_FIX_CMAP_H
+#ifndef LMP_FIX_PITORSION_H
+#define LMP_FIX_PITORSION_H
 
 #include "fix.h"
 namespace LAMMPS_NS {
 
-class FixCMAP : public Fix {
+class FixPiTorsion : public Fix {
  public:
-  FixCMAP(class LAMMPS *, int, char **);
-  ~FixCMAP();
+  FixPiTorsion(class LAMMPS *, int, char **);
+  ~FixPiTorsion();
   int setmask();
   void init();
   void setup(int);
@@ -67,61 +67,28 @@ class FixCMAP : public Fix {
  private:
   int nprocs, me;
   int newton_bond, eflag_caller;
-  int ctype, ilevel_respa;
-  int ncrosstermtypes, crossterm_per_atom, maxcrossterm;
-  int ncrosstermlist;
-  bigint ncmap;
+  int ilevel_respa;
+  bigint npitorsion_global;
+  double epitorsion;
 
-  int **crosstermlist;
+  double *kpit;
+
+  // per-atom data for pitorsions stored with each owned atom
+
+  int *num_pitorsion;
+  int **pitorsion_type;
+  tagint **pitorsion_atom1, **pitorsion_atom2, **pitorsion_atom3;
+  tagint **pitorsion_atom4, **pitorsion_atom5, **pitorsion_atom6;
+
+  // previous max atoms on this proc before grow() is called
 
   int nmax_previous;
-  int *num_crossterm;
-  int **crossterm_type;
-  tagint **crossterm_atom1, **crossterm_atom2, **crossterm_atom3;
-  tagint **crossterm_atom4, **crossterm_atom5;
 
-  double E, dEdPhi, dEdPsi;
-  double ecmap;
-  double fcmap[4], cij[4][4];
-  double *g_axis;
+  // list of all pitorsions to compute on this proc
 
-  // CMAP grid points obtained from external file
-
-  double ***cmapgrid;
-
-  // partial derivatives and cross-derivatives of the grid data
-
-  double ***d1cmapgrid, ***d2cmapgrid, ***d12cmapgrid;
-
-  // read map grid data
-
-  void read_grid_map(char *);
-
-  // read in CMAP cross terms from LAMMPS data file
-
-  void read_cmap_data(int, char *);
-
-  // pre-compute the partial and cross-derivatives of map grid points
-
-  void set_map_derivatives(double **, double **, double **, double **);
-
-  // cubic spline interpolation functions for derivatives of map grid points
-
-  void spline(double *, double *, int);
-  void spl_interpolate(double, double *, double *, double &, double &);
-
-  // calculate dihedral angles
-
-  double dihedral_angle_atan2(double, double, double, double, double, double, double, double,
-                              double, double);
-
-  // calculate bicubic interpolation coefficient matrix c_ij
-
-  void bc_coeff(double *, double *, double *, double *);
-
-  // perform bicubic interpolation at point of interest
-
-  void bc_interpol(double, double, int, int, double *, double *, double *, double *);
+  int npitorsion_list;
+  int max_pitorsion_list;
+  int **pitorsion_list;
 };
 }    // namespace LAMMPS_NS
 

From 7087dfc0193c93bdd26114e7382b0953ce6f25cb Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 7 Mar 2022 11:02:44 -0700
Subject: [PATCH 075/585] bug fix for enumerating Urey-Bradley bonds

---
 examples/amoeba/data.ubiquitin | 5670 ++++++++++++++++----------------
 examples/amoeba/in.ubiquitin   |    7 +-
 tools/tinker/tinker2lmp.py     |    4 +-
 3 files changed, 2841 insertions(+), 2840 deletions(-)

diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index 4151ae36a8..361291cdd4 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -16673,2841 +16673,2841 @@ Bonds
 6906 48 9732 9734
 6907 48 9735 9736
 6908 48 9735 9737
-6909 49 74 74
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+9743 49 9736 9737
 
 Angles
 
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 36a455c149..0d7a708826 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -14,14 +14,15 @@ improper_style  amoeba
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             pitorsion all pitorsion
+#fix             pitorsion all pitorsion
 
 fix             extra all property/atom &
                 i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
-read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
-                fix pitorsion pitorsions PiTorsions
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"
+#read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
+#                fix pitorsion pitorsions PiTorsions
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index 6d867673f9..ba7008e4ea 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -782,10 +782,10 @@ for atom1,atom2,atom3 in ublist:
   
   if (c1,c2,c3) in ubdict:
     m,params = ubdict[(c1,c2,c3)]
-    blist.append((c1,c3))
+    blist.append((atom1,atom3))
   elif (c3,c2,c1) in ubdict:
     m,params = ubdict[(c3,c2,c1)]
-    blist.append((c3,c1))
+    blist.append((atom3,atom1))
     
   if not flags[m]:
     v1,v2,v3,v4 = params[3:]

From 64becd56422cba2f2e8e78728763d6d361a637ed Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 8 Mar 2022 13:28:11 -0700
Subject: [PATCH 076/585] move UB bonds to angle amoeba

---
 examples/amoeba/data.ubiquitin    |  3176 +--
 examples/amoeba/data.ubiquitin.ub | 29069 ++++++++++++++++++++++++++++
 src/AMOEBA/angle_amoeba.cpp       |   373 +-
 src/AMOEBA/angle_amoeba.h         |     6 +-
 tools/tinker/data.py              |     1 +
 tools/tinker/tinker2lmp.py        |   122 +-
 6 files changed, 29612 insertions(+), 3135 deletions(-)
 create mode 100644 examples/amoeba/data.ubiquitin.ub

diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index 361291cdd4..319aadf8ec 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -1,12 +1,12 @@
 LAMMPS data file created from Tinker ubiquitin.xyz and amoeba_ubiquitin.prm files
 
 9737 atoms
-9743 bonds
+6908 bonds
 5094 angles
 3297 dihedrals
 651 impropers
 6 atom types
-49 bond types
+48 bond types
 111 angle types
 189 dihedral types
 33 improper types
@@ -16673,2841 +16673,6 @@ Bonds
 6906 48 9732 9734
 6907 48 9735 9736
 6908 48 9735 9737
-6909 49 1234 1235
-6910 49 1237 1238
-6911 49 1240 1241
-6912 49 1243 1244
-6913 49 1246 1247
-6914 49 1249 1250
-6915 49 1252 1253
-6916 49 1255 1256
-6917 49 1258 1259
-6918 49 1261 1262
-6919 49 1264 1265
-6920 49 1267 1268
-6921 49 1270 1271
-6922 49 1273 1274
-6923 49 1276 1277
-6924 49 1279 1280
-6925 49 1282 1283
-6926 49 1285 1286
-6927 49 1288 1289
-6928 49 1291 1292
-6929 49 1294 1295
-6930 49 1297 1298
-6931 49 1300 1301
-6932 49 1303 1304
-6933 49 1306 1307
-6934 49 1309 1310
-6935 49 1312 1313
-6936 49 1315 1316
-6937 49 1318 1319
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-9401 49 8710 8711
-9402 49 8713 8714
-9403 49 8716 8717
-9404 49 8719 8720
-9405 49 8722 8723
-9406 49 8725 8726
-9407 49 8728 8729
-9408 49 8731 8732
-9409 49 8734 8735
-9410 49 8737 8738
-9411 49 8740 8741
-9412 49 8743 8744
-9413 49 8746 8747
-9414 49 8749 8750
-9415 49 8752 8753
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-9417 49 8758 8759
-9418 49 8761 8762
-9419 49 8764 8765
-9420 49 8767 8768
-9421 49 8770 8771
-9422 49 8773 8774
-9423 49 8776 8777
-9424 49 8779 8780
-9425 49 8782 8783
-9426 49 8785 8786
-9427 49 8788 8789
-9428 49 8791 8792
-9429 49 8794 8795
-9430 49 8797 8798
-9431 49 8800 8801
-9432 49 8803 8804
-9433 49 8806 8807
-9434 49 8809 8810
-9435 49 8812 8813
-9436 49 8815 8816
-9437 49 8818 8819
-9438 49 8821 8822
-9439 49 8824 8825
-9440 49 8827 8828
-9441 49 8830 8831
-9442 49 8833 8834
-9443 49 8836 8837
-9444 49 8839 8840
-9445 49 8842 8843
-9446 49 8845 8846
-9447 49 8848 8849
-9448 49 8851 8852
-9449 49 8854 8855
-9450 49 8857 8858
-9451 49 8860 8861
-9452 49 8863 8864
-9453 49 8866 8867
-9454 49 8869 8870
-9455 49 8872 8873
-9456 49 8875 8876
-9457 49 8878 8879
-9458 49 8881 8882
-9459 49 8884 8885
-9460 49 8887 8888
-9461 49 8890 8891
-9462 49 8893 8894
-9463 49 8896 8897
-9464 49 8899 8900
-9465 49 8902 8903
-9466 49 8905 8906
-9467 49 8908 8909
-9468 49 8911 8912
-9469 49 8914 8915
-9470 49 8917 8918
-9471 49 8920 8921
-9472 49 8923 8924
-9473 49 8926 8927
-9474 49 8929 8930
-9475 49 8932 8933
-9476 49 8935 8936
-9477 49 8938 8939
-9478 49 8941 8942
-9479 49 8944 8945
-9480 49 8947 8948
-9481 49 8950 8951
-9482 49 8953 8954
-9483 49 8956 8957
-9484 49 8959 8960
-9485 49 8962 8963
-9486 49 8965 8966
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-9488 49 8971 8972
-9489 49 8974 8975
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-9491 49 8980 8981
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-9508 49 9031 9032
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-9544 49 9139 9140
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-9548 49 9151 9152
-9549 49 9154 9155
-9550 49 9157 9158
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-9556 49 9175 9176
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-9559 49 9184 9185
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-9564 49 9199 9200
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-9567 49 9208 9209
-9568 49 9211 9212
-9569 49 9214 9215
-9570 49 9217 9218
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-9572 49 9223 9224
-9573 49 9226 9227
-9574 49 9229 9230
-9575 49 9232 9233
-9576 49 9235 9236
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-9579 49 9244 9245
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-9581 49 9250 9251
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-9584 49 9259 9260
-9585 49 9262 9263
-9586 49 9265 9266
-9587 49 9268 9269
-9588 49 9271 9272
-9589 49 9274 9275
-9590 49 9277 9278
-9591 49 9280 9281
-9592 49 9283 9284
-9593 49 9286 9287
-9594 49 9289 9290
-9595 49 9292 9293
-9596 49 9295 9296
-9597 49 9298 9299
-9598 49 9301 9302
-9599 49 9304 9305
-9600 49 9307 9308
-9601 49 9310 9311
-9602 49 9313 9314
-9603 49 9316 9317
-9604 49 9319 9320
-9605 49 9322 9323
-9606 49 9325 9326
-9607 49 9328 9329
-9608 49 9331 9332
-9609 49 9334 9335
-9610 49 9337 9338
-9611 49 9340 9341
-9612 49 9343 9344
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-9614 49 9349 9350
-9615 49 9352 9353
-9616 49 9355 9356
-9617 49 9358 9359
-9618 49 9361 9362
-9619 49 9364 9365
-9620 49 9367 9368
-9621 49 9370 9371
-9622 49 9373 9374
-9623 49 9376 9377
-9624 49 9379 9380
-9625 49 9382 9383
-9626 49 9385 9386
-9627 49 9388 9389
-9628 49 9391 9392
-9629 49 9394 9395
-9630 49 9397 9398
-9631 49 9400 9401
-9632 49 9403 9404
-9633 49 9406 9407
-9634 49 9409 9410
-9635 49 9412 9413
-9636 49 9415 9416
-9637 49 9418 9419
-9638 49 9421 9422
-9639 49 9424 9425
-9640 49 9427 9428
-9641 49 9430 9431
-9642 49 9433 9434
-9643 49 9436 9437
-9644 49 9439 9440
-9645 49 9442 9443
-9646 49 9445 9446
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-9650 49 9457 9458
-9651 49 9460 9461
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-9653 49 9466 9467
-9654 49 9469 9470
-9655 49 9472 9473
-9656 49 9475 9476
-9657 49 9478 9479
-9658 49 9481 9482
-9659 49 9484 9485
-9660 49 9487 9488
-9661 49 9490 9491
-9662 49 9493 9494
-9663 49 9496 9497
-9664 49 9499 9500
-9665 49 9502 9503
-9666 49 9505 9506
-9667 49 9508 9509
-9668 49 9511 9512
-9669 49 9514 9515
-9670 49 9517 9518
-9671 49 9520 9521
-9672 49 9523 9524
-9673 49 9526 9527
-9674 49 9529 9530
-9675 49 9532 9533
-9676 49 9535 9536
-9677 49 9538 9539
-9678 49 9541 9542
-9679 49 9544 9545
-9680 49 9547 9548
-9681 49 9550 9551
-9682 49 9553 9554
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-9684 49 9559 9560
-9685 49 9562 9563
-9686 49 9565 9566
-9687 49 9568 9569
-9688 49 9571 9572
-9689 49 9574 9575
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-9692 49 9583 9584
-9693 49 9586 9587
-9694 49 9589 9590
-9695 49 9592 9593
-9696 49 9595 9596
-9697 49 9598 9599
-9698 49 9601 9602
-9699 49 9604 9605
-9700 49 9607 9608
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-9705 49 9622 9623
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-9738 49 9721 9722
-9739 49 9724 9725
-9740 49 9727 9728
-9741 49 9730 9731
-9742 49 9733 9734
-9743 49 9736 9737
 
 Angles
 
@@ -28610,121 +25775,120 @@ Bond Coeffs
 46 1.081 370.5 -944.775 1405.3528125
 47 1.509 345.0 -879.75 1308.628125
 48 0.9572 556.85 -1419.9675 2112.20165625
-49 -7.6 1.5537 0.0 0.0
 
 Angle Coeffs
 
-1 0 108.5 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
-2 0 105.4 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
-3 0 110.7 75.2 -60.3209966714 13.8245541012 -9.90110754559 17.8291669244
-4 0 109.3 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
-5 0 110.7 75.2 -60.3209966714 13.8245541012 -9.90110754559 17.8291669244
-6 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
-7 0 110.6 58.0 -46.5241729646 10.6625550248 -7.63649252187 13.7512191704
-8 0 112.8 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-9 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
-10 1 113.4 70.0 -56.1498639228 12.868600892 -9.21645649191 16.5962989988
-11 1 124.2 77.0 -61.7648503151 14.1554609813 -10.1381021411 18.2559288987
-12 0 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-13 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-14 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-15 0 107.8 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
-16 0 110.1 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
-17 0 110.8 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
-18 0 95.9 60.4 -48.4493111563 11.1037641983 -7.95248531587 14.3202351361
-19 0 108.0 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
-20 1 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
-21 1 121.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
-22 1 117.0 32.0 -25.6685092219 5.88278897922 -4.21323725344 7.5868795423
-23 0 109.6 61.0 -48.9305957042 11.2140664916 -8.03148351438 14.4624891275
-24 0 111.0 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
-25 0 111.3 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-26 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
-27 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
-28 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
-29 1 113.4 70.0 -56.1498639228 12.868600892 -9.21645649191 16.5962989988
-30 1 123.0 29.5 -23.6631569389 5.42319609022 -3.88407809302 6.99415457806
-31 0 111.3 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-32 0 110.6 58.0 -46.5241729646 10.6625550248 -7.63649252187 13.7512191704
-33 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-34 0 110.2 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-35 0 110.2 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-36 0 110.6 38.9 -31.2032815228 7.15126535287 -5.12171653622 9.22280044361
-37 0 109.3 39.6 -31.7647801621 7.27995136179 -5.21388110114 9.3887634336
-38 1 122.3 33.8 -27.1123628656 6.2136958593 -4.45023184895 8.01364151656
-39 1 121.7 54.7 -43.8771079511 10.0558924114 -7.2020024301 12.9688222176
-40 1 120.0 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
-41 0 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-42 0 109.5 56.1 -45.0001052296 10.3132644292 -7.38633155994 13.3007481976
-43 0 109.3 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
-44 0 110.9 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
-45 0 107.0 43.5 -34.8931297235 7.99691626863 -5.7273693914 10.3134143778
-46 0 107.5 59.7 -47.887812517 10.9750781894 -7.86032075095 14.1542721461
-47 0 107.5 59.7 -47.887812517 10.9750781894 -7.86032075095 14.1542721461
-48 0 110.0 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
-49 0 106.8 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-50 0 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-51 1 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
-52 1 117.0 32.0 -25.6685092219 5.88278897922 -4.21323725344 7.5868795423
-53 0 109.8 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
-54 0 111.0 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
-55 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
-56 0 107.6 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
-57 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
-58 1 113.4 70.0 -56.1498639228 12.868600892 -9.21645649191 16.5962989988
-59 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
-60 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
-61 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
-62 1 134.0 57.6 -46.2033165993 10.5890201626 -7.5838270562 13.6563831761
-63 1 113.4 70.0 -56.1498639228 12.868600892 -9.21645649191 16.5962989988
-64 1 124.2 77.0 -61.7648503151 14.1554609813 -10.1381021411 18.2559288987
-65 1 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
-66 1 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
-67 1 112.5 54.7 -43.8771079511 10.0558924114 -7.2020024301 12.9688222176
-68 0 109.6 61.0 -48.9305957042 11.2140664916 -8.03148351438 14.4624891275
-69 0 111.0 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
-70 0 104.0 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-71 0 110.6 58.0 -46.5241729646 10.6625550248 -7.63649252187 13.7512191704
-72 0 112.8 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-73 0 104.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-74 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-75 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-76 0 107.8 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
-77 0 104.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-78 0 104.0 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-79 0 111.0 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
-80 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-81 0 107.8 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
-82 0 107.5 59.7 -47.887812517 10.9750781894 -7.86032075095 14.1542721461
-83 0 108.9 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
-84 0 106.8 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-85 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
-86 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
-87 0 109.5 56.1 -45.0001052296 10.3132644292 -7.38633155994 13.3007481976
-88 0 111.0 54.6 -43.7968938598 10.0375086958 -7.18883606369 12.9451132191
-89 1 120.4 52.5 -42.1123979421 9.65145066903 -6.91234236893 12.4472242491
-90 1 122.4 13.7 -10.9893305106 2.51856903173 -1.80379219913 3.24813280405
-91 1 120.5 41.7 -33.4492760797 7.66600938855 -5.49037479589 9.88665240356
-92 1 120.0 28.8 -23.1016582997 5.2945100813 -3.7919135281 6.82819158807
-93 1 120.0 29.5 -23.6631569389 5.42319609022 -3.88407809302 6.99415457806
-94 1 120.0 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
-95 0 109.0 25.9 -20.7754496514 4.76138233006 -3.41008890201 6.14063062955
-96 0 112.7 38.8 -31.1230674315 7.13288163731 -5.1085501698 9.19909144504
-97 0 109.5 39.6 -31.7647801621 7.27995136179 -5.21388110114 9.3887634336
-98 1 122.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
-99 1 131.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
-100 1 104.7 47.5 -38.1016933762 8.73226489103 -6.25402404808 11.2617743206
-101 1 110.8 86.3 -69.2247608077 15.8651465283 -11.3625742179 20.4608657656
-102 1 125.5 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
-103 1 125.5 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
-104 1 128.0 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
-105 1 122.5 38.1 -30.5615687923 7.00419562839 -5.01638560488 9.03312845505
-106 1 110.3 28.8 -23.1016582997 5.2945100813 -3.7919135281 6.82819158807
-107 1 122.5 38.1 -30.5615687923 7.00419562839 -5.01638560488 9.03312845505
-108 0 109.6 61.0 -48.9305957042 11.2140664916 -8.03148351438 14.4624891275
-109 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
-110 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
-111 0 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+1 0 0 108.5 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
+2 0 0 105.4 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
+3 0 0 110.7 75.2 -60.3209966714 13.8245541012 -9.90110754559 17.8291669244
+4 0 0 109.3 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
+5 0 0 110.7 75.2 -60.3209966714 13.8245541012 -9.90110754559 17.8291669244
+6 0 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
+7 0 0 110.6 58.0 -46.5241729646 10.6625550248 -7.63649252187 13.7512191704
+8 0 0 112.8 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
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+11 1 0 124.2 77.0 -61.7648503151 14.1554609813 -10.1381021411 18.2559288987
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+92 1 0 120.0 28.8 -23.1016582997 5.2945100813 -3.7919135281 6.82819158807
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+94 1 0 120.0 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
+95 0 0 109.0 25.9 -20.7754496514 4.76138233006 -3.41008890201 6.14063062955
+96 0 0 112.7 38.8 -31.1230674315 7.13288163731 -5.1085501698 9.19909144504
+97 0 0 109.5 39.6 -31.7647801621 7.27995136179 -5.21388110114 9.3887634336
+98 1 0 122.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
+99 1 0 131.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
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+101 1 0 110.8 86.3 -69.2247608077 15.8651465283 -11.3625742179 20.4608657656
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+104 1 0 128.0 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
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+107 1 0 122.5 38.1 -30.5615687923 7.00419562839 -5.01638560488 9.03312845505
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+109 0 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
+110 1 0 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
+111 0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
 
 Dihedral Coeffs
 
@@ -29067,3 +26231,117 @@ BondAngle Coeffs
 109 11.5 11.5 1.112 1.509
 110 18.7 18.7 1.509 1.2553
 111 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 0.0 0.0
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+108 0.0 0.0
+109 0.0 0.0
+110 0.0 0.0
+111 -7.6 1.5537
diff --git a/examples/amoeba/data.ubiquitin.ub b/examples/amoeba/data.ubiquitin.ub
new file mode 100644
index 0000000000..361291cdd4
--- /dev/null
+++ b/examples/amoeba/data.ubiquitin.ub
@@ -0,0 +1,29069 @@
+LAMMPS data file created from Tinker ubiquitin.xyz and amoeba_ubiquitin.prm files
+
+9737 atoms
+9743 bonds
+5094 angles
+3297 dihedrals
+651 impropers
+6 atom types
+49 bond types
+111 angle types
+189 dihedral types
+33 improper types
+0 54.99 xlo xhi
+0 41.91 ylo yhi
+0 41.91 zlo zhi
+
+Masses
+
+1 14.003
+2 12.0
+3 15.995
+4 1.008
+5 31.972
+6 15.999
+
+Atoms
+
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+5 1 4 0 9.248539 5.324856 0.671238
+6 1 4 0 10.310756 6.543175 0.309331
+7 1 4 0 10.709289 4.952168 0.170763
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+9 1 2 0 9.777424 4.134312 -1.928716
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+11 1 5 0 10.117567 2.116666 -3.905314
+12 1 2 0 9.214556 1.102048 -2.698793
+13 1 4 0 8.995937 3.481218 -1.313618
+14 1 4 0 10.813555 3.756529 -1.729292
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+17 1 4 0 9.476005 1.466410 -1.683717
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+
+Bond Coeffs
+
+1 1.448 381.3 -972.315 1446.3185625
+2 1.015 461.9 -1177.845 1752.0444375
+3 1.509 345.0 -879.75 1308.628125
+4 1.112 341.0 -869.55 1293.455625
+5 1.525 323.0 -823.65 1225.179375
+6 1.2255 662.0 -1688.1 2511.04875
+7 1.345 482.0 -1229.1 1828.28625
+8 1.525 323.0 -823.65 1225.179375
+9 1.112 341.0 -869.55 1293.455625
+10 1.805 215.8 -550.29 818.556375
+11 1.437 375.0 -956.25 1422.421875
+12 1.028 487.0 -1241.85 1847.251875
+13 1.509 345.0 -879.75 1308.628125
+14 1.525 323.0 -823.65 1225.179375
+15 1.499 453.2 -1155.66 1719.04425
+16 1.3887 471.9 -1203.345 1789.9756875
+17 1.1 370.5 -944.775 1405.3528125
+18 1.448 381.3 -972.315 1446.3185625
+19 1.015 461.9 -1177.845 1752.0444375
+20 1.413 410.0 -1045.5 1555.18125
+21 0.947 548.9 -1399.695 2082.0463125
+22 1.437 375.0 -956.25 1422.421875
+23 1.509 345.0 -879.75 1308.628125
+24 1.112 341.0 -869.55 1293.455625
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+26 1.2553 705.0 -1797.75 2674.153125
+27 1.345 482.0 -1229.1 1828.28625
+28 1.437 375.0 -956.25 1422.421875
+29 1.437 375.0 -956.25 1422.421875
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+31 1.5247 323.0 -823.65 1225.179375
+32 1.112 341.0 -869.55 1293.455625
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+34 1.413 410.0 -1045.5 1555.18125
+35 1.446 374.8 -955.74 1421.66325
+36 1.325 491.4 -1253.07 1863.941625
+37 1.028 487.0 -1241.85 1847.251875
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+47 1.509 345.0 -879.75 1308.628125
+48 0.9572 556.85 -1419.9675 2112.20165625
+49 -7.6 1.5537 0.0 0.0
+
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+
+1 0 108.5 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
+2 0 105.4 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
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+9 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
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+107 1 122.5 38.1 -30.5615687923 7.00419562839 -5.01638560488 9.03312845505
+108 0 109.6 61.0 -48.9305957042 11.2140664916 -8.03148351438 14.4624891275
+109 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
+110 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
+111 0 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+Dihedral Coeffs
+
+1 3 0.6195 1 0.0 -0.2025 2 180.0 0.0175 3 0.0
+2 3 0.0 1 0.0 -0.0405 2 180.0 0.185 3 0.0
+3 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+4 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+5 3 -0.1985 1 0.0 1.098 2 180.0 -0.1855 3 0.0
+6 3 0.061 1 0.0 0.0455 2 180.0 0.012 3 0.0
+7 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+8 3 1.2615 1 0.0 0.4655 2 180.0 -0.205 3 0.0
+9 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+10 3 0.0 1 0.0 0.0 2 180.0 0.1175 3 0.0
+11 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
+12 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+13 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+14 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+15 3 0.2235 1 0.0 0.8535 2 180.0 -0.671 3 0.0
+16 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+17 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
+18 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+19 3 0.0 1 0.0 0.5 2 180.0 -0.275 3 0.0
+20 3 0.125 1 0.0 0.08 2 180.0 -0.9025 3 0.0
+21 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+22 3 0.0 1 0.0 0.0 2 180.0 0.2375 3 0.0
+23 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+24 3 -0.5305 1 0.0 0.066 2 180.0 0.165 3 0.0
+25 3 0.0 1 0.0 0.0 2 180.0 0.33 3 0.0
+26 3 0.397 1 0.0 -0.3195 2 180.0 0.36 3 0.0
+27 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+28 3 0.9995 1 0.0 0.0105 2 180.0 0.0 3 0.0
+29 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+30 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+31 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+32 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+33 3 -0.844 1 0.0 2.1245 2 180.0 0.0 3 0.0
+34 3 0.185 1 0.0 0.297 2 180.0 -0.113 3 0.0
+35 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+36 3 -0.1285 1 0.0 -0.11 2 180.0 0.0 3 0.0
+37 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+38 3 0.227 1 0.0 0.04 2 180.0 -0.155 3 0.0
+39 3 -0.2375 1 0.0 0.3875 2 180.0 0.021 3 0.0
+40 3 -0.077 1 0.0 0.022 2 180.0 -0.043 3 0.0
+41 3 0.0 1 0.0 0.0 2 180.0 0.115 3 0.0
+42 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
+43 3 0.9995 1 0.0 0.0105 2 180.0 0.0 3 0.0
+44 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+45 3 0.387 1 0.0 -0.843 2 180.0 0.0 3 0.0
+46 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+47 3 0.6715 1 0.0 0.0675 2 180.0 0.0 3 0.0
+48 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+49 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+50 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+51 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+52 3 0.2235 1 0.0 0.8535 2 180.0 -0.671 3 0.0
+53 3 0.428 1 0.0 0.4205 2 180.0 -0.187 3 0.0
+54 3 0.0 1 0.0 0.0 2 180.0 0.0455 3 0.0
+55 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+56 3 -0.3155 1 0.0 0.5335 2 180.0 -0.3515 3 0.0
+57 3 -1.142 1 0.0 0.67 2 180.0 0.0 3 0.0
+58 3 -1.6145 1 0.0 0.294 2 180.0 0.0 3 0.0
+59 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+60 3 -0.2475 1 0.0 0.36 2 180.0 -0.242 3 0.0
+61 3 0.0 1 0.0 0.0 2 180.0 -0.045 3 0.0
+62 3 -0.305 1 0.0 2.106 2 180.0 0.0 3 0.0
+63 3 0.0 1 0.0 2.052 2 180.0 0.0 3 0.0
+64 3 -0.335 1 0.0 2.002 2 180.0 0.0 3 0.0
+65 3 0.275 1 0.0 2.267 2 180.0 -0.275 3 0.0
+66 3 0.0 1 0.0 2.036 2 180.0 0.0 3 0.0
+67 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
+68 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+69 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
+70 3 0.0 1 0.0 0.032 2 180.0 0.3025 3 0.0
+71 3 0.0 1 0.0 0.0 2 180.0 0.187 3 0.0
+72 3 0.0 1 0.0 0.0 2 180.0 -0.055 3 0.0
+73 3 0.0 1 0.0 -0.0405 2 180.0 0.185 3 0.0
+74 3 -0.547 1 0.0 0.3105 2 180.0 0.009 3 0.0
+75 3 -0.269 1 0.0 0.3515 2 180.0 -0.083 3 0.0
+76 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+77 3 -0.686 1 0.0 0.116 2 180.0 0.2 3 0.0
+78 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+79 3 -0.686 1 0.0 0.116 2 180.0 0.2 3 0.0
+80 3 0.0 1 0.0 0.0 2 180.0 0.133 3 0.0
+81 3 -0.4495 1 0.0 0.539 2 180.0 -0.1705 3 0.0
+82 3 0.574 1 0.0 -0.1445 2 180.0 -0.2785 3 0.0
+83 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+84 3 -0.3155 1 0.0 0.5335 2 180.0 -0.3515 3 0.0
+85 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+86 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+87 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+88 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+89 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+90 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+91 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+92 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+93 3 0.0 1 0.0 0.0 2 180.0 0.1175 3 0.0
+94 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
+95 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+96 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
+97 3 -2.1285 1 0.0 -0.11 2 180.0 0.0 3 0.0
+98 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+99 3 0.0 1 0.0 0.05 2 180.0 0.0 3 0.0
+100 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+101 3 -0.902 1 0.0 1.806 2 180.0 -0.098 3 0.0
+102 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
+103 3 0.1775 1 0.0 0.739 2 180.0 -0.448 3 0.0
+104 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+105 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+106 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+107 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+108 3 -0.12 1 0.0 -1.543 2 180.0 -0.9145 3 0.0
+109 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+110 3 1.5445 1 0.0 2.688 2 180.0 -0.9145 3 0.0
+111 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
+112 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+113 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
+114 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+115 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+116 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+117 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
+118 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+119 3 -1.059 1 0.0 0.5865 2 180.0 0.0 3 0.0
+120 3 -0.1005 1 0.0 0.3435 2 180.0 0.0 3 0.0
+121 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+122 3 -0.464 1 0.0 0.5135 2 180.0 0.0 3 0.0
+123 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+124 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+125 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+126 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+127 3 1.1125 1 0.0 -0.626 2 180.0 -0.5335 3 0.0
+128 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
+129 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+130 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+131 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+132 3 -0.1005 1 0.0 0.3435 2 180.0 0.0 3 0.0
+133 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+134 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+135 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+136 3 0.096 1 0.0 -0.0575 2 180.0 -0.1545 3 0.0
+137 3 -0.832 1 0.0 -0.2655 2 180.0 0.0 3 0.0
+138 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+139 3 0.635 1 0.0 -0.5115 2 180.0 -0.3635 3 0.0
+140 3 0.0 1 0.0 0.0 2 180.0 0.137 3 0.0
+141 3 0.0825 1 0.0 0.7 2 180.0 0.0 3 0.0
+142 3 -0.589 1 0.0 0.5275 2 180.0 0.0 3 0.0
+143 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+144 3 0.0 1 0.0 0.5195 2 180.0 0.0 3 0.0
+145 3 -0.254 1 0.0 -0.1065 2 180.0 -0.1685 3 0.0
+146 3 -1.5315 1 0.0 -0.476 2 180.0 0.199 3 0.0
+147 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+148 3 0.5455 1 0.0 0.224 2 180.0 0.298 3 0.0
+149 3 0.1405 1 0.0 0.332 2 180.0 -0.4235 3 0.0
+150 3 0.1775 1 0.0 0.739 2 180.0 -0.448 3 0.0
+151 3 -1.059 1 0.0 0.5865 2 180.0 0.0 3 0.0
+152 3 1.1125 1 0.0 -0.626 2 180.0 -0.5335 3 0.0
+153 3 -0.2675 1 0.0 -0.055 2 180.0 -0.0365 3 0.0
+154 3 0.0 1 0.0 0.0 2 180.0 0.187 3 0.0
+155 3 0.491 1 0.0 0.497 2 180.0 0.085 3 0.0
+156 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+157 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+158 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+159 3 0.0 1 0.0 2.25 2 180.0 0.0 3 0.0
+160 3 0.0 1 0.0 2.0 2 180.0 0.0 3 0.0
+161 3 0.0 1 0.0 2.235 2 180.0 0.0 3 0.0
+162 3 0.0 1 0.0 2.235 2 180.0 0.0 3 0.0
+163 3 0.0 1 0.0 1.0405 2 180.0 0.0 3 0.0
+164 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+165 3 0.0695 1 0.0 -0.407 2 180.0 0.0 3 0.0
+166 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+167 3 -0.9105 1 0.0 -1.2185 2 180.0 1.0295 3 0.0
+168 3 0.547 1 0.0 -0.08 2 180.0 0.2515 3 0.0
+169 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+170 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+171 3 0.0 1 0.0 2.106 2 180.0 0.0 3 0.0
+172 3 0.0 1 0.0 2.052 2 180.0 0.0 3 0.0
+173 3 0.0 1 0.0 2.106 2 180.0 0.0 3 0.0
+174 3 0.0 1 0.0 2.051 2 180.0 0.0 3 0.0
+175 3 0.45 1 0.0 4.0 2 180.0 0.0 3 0.0
+176 3 0.3775 1 0.0 1.5 2 180.0 0.0 3 0.0
+177 3 0.0 1 0.0 3.0 2 180.0 0.0 3 0.0
+178 3 -1.575 1 0.0 1.5 2 180.0 0.0 3 0.0
+179 3 0.0 1 0.0 4.0 2 180.0 0.0 3 0.0
+180 3 0.0 1 0.0 1.5 2 180.0 0.0 3 0.0
+181 3 -1.372 1 0.0 1.5 2 180.0 0.0 3 0.0
+182 3 -0.265 1 0.0 1.5 2 180.0 0.0 3 0.0
+183 3 0.0 1 0.0 1.5 2 180.0 0.0 3 0.0
+184 3 -0.265 1 0.0 1.5 2 180.0 0.0 3 0.0
+185 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+186 3 -0.428 1 0.0 0.024 2 180.0 -0.921 3 0.0
+187 3 0.0 1 0.0 4.0 2 180.0 0.0 3 0.0
+188 3 -0.0295 1 0.0 0.95 2 180.0 -0.0225 3 0.0
+189 3 -0.077 1 0.0 0.022 2 180.0 -0.043 3 0.0
+
+Improper Coeffs
+
+1 49.6
+2 54.0
+3 107.9
+4 70.5
+5 41.7
+6 12.9
+7 20.9
+8 14.4
+9 14.4
+10 15.1
+11 41.7
+12 49.6
+13 121.6
+14 118.7
+15 49.6
+16 14.4
+17 14.4
+18 14.4
+19 0.7
+20 3.6
+21 12.9
+22 1.4
+23 14.4
+24 14.4
+25 14.4
+26 14.4
+27 15.1
+28 15.1
+29 12.9
+30 14.4
+31 14.4
+32 14.4
+33 121.6
+
+BondAngle Coeffs
+
+1 4.3 4.3 1.448 1.015
+2 0.0 0.0 0.0 0.0
+3 18.7 18.7 1.509 1.448
+4 11.5 11.5 1.112 1.448
+5 18.7 18.7 1.525 1.448
+6 11.5 11.5 1.509 1.112
+7 18.7 18.7 1.509 1.525
+8 11.5 11.5 1.112 1.525
+9 18.7 18.7 1.2255 1.509
+10 18.7 18.7 1.345 1.509
+11 18.7 18.7 1.345 1.2255
+12 18.7 18.7 1.525 1.525
+13 11.5 11.5 1.525 1.112
+14 11.5 11.5 1.525 1.112
+15 0.0 0.0 0.0 0.0
+16 18.7 18.7 1.525 1.805
+17 11.5 11.5 1.112 1.805
+18 -5.75 -5.75 1.805 1.805
+19 11.5 11.5 1.112 1.805
+20 7.2 7.2 1.345 1.437
+21 4.3 4.3 1.345 1.028
+22 4.3 4.3 1.028 1.437
+23 18.7 18.7 1.437 1.509
+24 11.5 11.5 1.437 1.112
+25 18.7 18.7 1.437 1.525
+26 18.7 18.7 1.509 1.525
+27 11.5 11.5 1.509 1.112
+28 18.7 18.7 1.2255 1.509
+29 18.7 18.7 1.345 1.509
+30 0.0 0.0 0.0 0.0
+31 18.7 18.7 1.437 1.525
+32 18.7 18.7 1.509 1.525
+33 11.5 11.5 1.112 1.525
+34 18.7 18.7 1.525 1.525
+35 18.7 18.7 1.525 1.525
+36 18.7 18.7 1.525 1.499
+37 11.5 11.5 1.112 1.499
+38 18.7 18.7 1.499 1.3887
+39 18.7 18.7 1.3887 1.3887
+40 11.5 11.5 1.3887 1.1
+41 18.7 18.7 1.525 1.525
+42 18.7 18.7 1.525 1.448
+43 11.5 11.5 1.112 1.448
+44 4.3 4.3 1.448 1.015
+45 0.0 0.0 0.0 0.0
+46 18.7 18.7 1.525 1.413
+47 18.7 18.7 1.525 1.413
+48 11.5 11.5 1.112 1.413
+49 12.95 12.95 1.413 0.947
+50 18.7 18.7 1.525 1.525
+51 7.2 7.2 1.437 1.345
+52 4.3 4.3 1.437 1.028
+53 18.7 18.7 1.437 1.509
+54 11.5 11.5 1.437 1.112
+55 11.5 11.5 1.509 1.112
+56 0.0 0.0 0.0 0.0
+57 18.7 18.7 1.509 1.2255
+58 18.7 18.7 1.345 1.509
+59 18.7 18.7 1.525 1.509
+60 11.5 11.5 1.112 1.509
+61 18.7 18.7 1.509 1.2553
+62 18.7 18.7 1.2553 1.2553
+63 18.7 18.7 1.509 1.345
+64 18.7 18.7 1.2255 1.345
+65 7.2 7.2 1.345 1.437
+66 7.2 7.2 1.345 1.437
+67 7.2 7.2 1.437 1.437
+68 18.7 18.7 1.509 1.437
+69 11.5 11.5 1.112 1.437
+70 18.7 18.7 1.437 1.525
+71 18.7 18.7 1.509 1.525
+72 11.5 11.5 1.112 1.525
+73 18.7 18.7 1.525 1.5247
+74 11.5 11.5 1.525 1.112
+75 11.5 11.5 1.112 1.5247
+76 0.0 0.0 0.0 0.0
+77 18.7 18.7 1.5247 1.5247
+78 18.7 18.7 1.437 1.5247
+79 11.5 11.5 1.112 1.437
+80 11.5 11.5 1.112 1.5247
+81 0.0 0.0 0.0 0.0
+82 18.7 18.7 1.525 1.413
+83 11.5 11.5 1.112 1.413
+84 12.95 12.95 1.413 0.947
+85 18.7 18.7 1.525 1.509
+86 18.7 18.7 1.509 1.525
+87 18.7 18.7 1.446 1.525
+88 11.5 11.5 1.446 1.112
+89 7.2 7.2 1.446 1.325
+90 4.3 4.3 1.446 1.028
+91 4.3 4.3 1.028 1.325
+92 18.7 18.7 1.325 1.325
+93 0.0 0.0 0.0 0.0
+94 18.7 18.7 1.3887 1.355
+95 12.95 12.95 1.355 0.947
+96 18.7 18.7 1.525 1.493
+97 11.5 11.5 1.112 1.493
+98 18.7 18.7 1.493 1.373
+99 18.7 18.7 1.493 1.371
+100 18.7 18.7 1.373 1.371
+101 14.4 14.4 1.373 1.352
+102 4.3 4.3 1.03 1.373
+103 4.3 4.3 1.03 1.352
+104 11.5 11.5 1.371 1.081
+105 11.5 11.5 1.373 1.081
+106 18.7 18.7 1.352 1.352
+107 11.5 11.5 1.352 1.081
+108 18.7 18.7 1.437 1.509
+109 11.5 11.5 1.112 1.509
+110 18.7 18.7 1.509 1.2553
+111 0.0 0.0 0.0 0.0
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 8b529759fd..5936ff03b4 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -35,6 +35,8 @@ using namespace MathConst;
 AngleAmoeba::AngleAmoeba(LAMMPS *lmp) : Angle(lmp) 
 {
   pflag = nullptr;
+  ubflag = nullptr;
+
   theta0 = nullptr;
   k2 = nullptr;
   k3 = nullptr;
@@ -46,6 +48,9 @@ AngleAmoeba::AngleAmoeba(LAMMPS *lmp) : Angle(lmp)
   ba_k2 = nullptr;
   ba_r1 = nullptr;
   ba_r2 = nullptr;
+
+  ub_k = nullptr;
+  ub_r0 = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -58,8 +63,11 @@ AngleAmoeba::~AngleAmoeba()
     memory->destroy(setflag);
     memory->destroy(setflag_a);
     memory->destroy(setflag_ba);
+    memory->destroy(setflag_ub);
 
     memory->destroy(pflag);
+    memory->destroy(ubflag);
+
     memory->destroy(theta0);
     memory->destroy(k2);
     memory->destroy(k3);
@@ -71,6 +79,9 @@ AngleAmoeba::~AngleAmoeba()
     memory->destroy(ba_k2);
     memory->destroy(ba_r1);
     memory->destroy(ba_r2);
+
+    memory->destroy(ub_k);
+    memory->destroy(ub_r0);
   }
 }
 
@@ -78,7 +89,7 @@ AngleAmoeba::~AngleAmoeba()
 
 void AngleAmoeba::compute(int eflag, int vflag)
 {
-  int i1,i2,i3,n,type,tflag;
+  int i1,i2,i3,n,type,tflag,uflag;
   double delx1,dely1,delz1,delx2,dely2,delz2;
   double f1[3],f3[3];
   double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle;
@@ -112,127 +123,17 @@ void AngleAmoeba::compute(int eflag, int vflag)
 
     if (ba_k1[type] != 0.0)
       tinker_bondangle(i1,i2,i3,type,eflag);
+
+    // Urey-Bradley H-H bond term within water molecules
+
+    uflag = ubflag[type];
+
+    if (uflag) tinker_urey_bradley(i1,i3,type,eflag);
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
-{
-  double delx1,dely1,delz1,delx2,dely2,delz2;
-  double rsq1,r1,rsq2,r2,c,s,dtheta;
-  double dr1,dr2,aa1,aa2,b1,b2;
-  double aa11,aa12,aa21,aa22;
-  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
-  double eangle,f1[3],f3[3];
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int nlocal = atom->nlocal;
-  int newton_bond = force->newton_bond;
-
-  // 1st bond
-
-  delx1 = x[i1][0] - x[i2][0];
-  dely1 = x[i1][1] - x[i2][1];
-  delz1 = x[i1][2] - x[i2][2];
-
-  rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
-  r1 = sqrt(rsq1);
-
-  // 2nd bond
-  
-  delx2 = x[i3][0] - x[i2][0];
-  dely2 = x[i3][1] - x[i2][1];
-  delz2 = x[i3][2] - x[i2][2];
-
-  rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
-  r2 = sqrt(rsq2);
-
-  // angle (cos and sin)
-  
-  c = delx1*delx2 + dely1*dely2 + delz1*delz2;
-  c /= r1*r2;
-
-  if (c > 1.0) c = 1.0;
-  if (c < -1.0) c = -1.0;
-
-  s = sqrt(1.0 - c*c);
-  if (s < SMALL) s = SMALL;
-  s = 1.0/s;
-
-  dtheta = acos(c) - theta0[type];
-
-  // force & energy for bond-angle term
-
-  dr1 = r1 - ba_r1[type];
-  dr2 = r2 - ba_r2[type];
-
-  aa1 = s * dr1 * ba_k1[type];
-  aa2 = s * dr2 * ba_k2[type];
-
-  aa11 = aa1 * c / rsq1;
-  aa12 = -aa1 / (r1 * r2);
-  aa21 = aa2 * c / rsq1;
-  aa22 = -aa2 / (r1 * r2);
-
-  vx11 = (aa11 * delx1) + (aa12 * delx2);
-  vx12 = (aa21 * delx1) + (aa22 * delx2);
-  vy11 = (aa11 * dely1) + (aa12 * dely2);
-  vy12 = (aa21 * dely1) + (aa22 * dely2);
-  vz11 = (aa11 * delz1) + (aa12 * delz2);
-  vz12 = (aa21 * delz1) + (aa22 * delz2);
-
-  aa11 = aa1 * c / rsq2;
-  aa21 = aa2 * c / rsq2;
-
-  vx21 = (aa11 * delx2) + (aa12 * delx1);
-  vx22 = (aa21 * delx2) + (aa22 * delx1);
-  vy21 = (aa11 * dely2) + (aa12 * dely1);
-  vy22 = (aa21 * dely2) + (aa22 * dely1);
-  vz21 = (aa11 * delz2) + (aa12 * delz1);
-  vz22 = (aa21 * delz2) + (aa22 * delz1);
-
-  b1 = ba_k1[type] * dtheta / r1;
-  b2 = ba_k2[type] * dtheta / r2;
-
-  f1[0] -= vx11 + b1*delx1 + vx12;
-  f1[1] -= vy11 + b1*dely1 + vy12;
-  f1[2] -= vz11 + b1*delz1 + vz12;
-  
-  f3[0] -= vx21 + b2*delx2 + vx22;
-  f3[1] -= vy21 + b2*dely2 + vy22;
-  f3[2] -= vz21 + b2*delz2 + vz22;
-
-  eangle = 0.0;
-  if (eflag) eangle = ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
-
-  // apply force to each of 3 atoms
-
-  if (newton_bond || i1 < nlocal) {
-    f[i1][0] += f1[0];
-    f[i1][1] += f1[1];
-    f[i1][2] += f1[2];
-  }
-
-  if (newton_bond || i2 < nlocal) {
-    f[i2][0] -= f1[0] + f3[0];
-    f[i2][1] -= f1[1] + f3[1];
-    f[i2][2] -= f1[2] + f3[2];
-  }
-
-  if (newton_bond || i3 < nlocal) {
-    f[i3][0] += f3[0];
-    f[i3][1] += f3[1];
-    f[i3][2] += f3[2];
-  }
-
-  if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
-                       delx1,dely1,delz1,delx2,dely2,delz2);
-}
-
-/* ---------------------------------------------------------------------- */
-
 void AngleAmoeba::tinker_angle(int i1, int i2, int i3, int type, int eflag)
 {
   double delx1,dely1,delz1,delx2,dely2,delz2;
@@ -516,12 +417,178 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
 
 /* ---------------------------------------------------------------------- */
 
+void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
+{
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double rsq1,r1,rsq2,r2,c,s,dtheta;
+  double dr1,dr2,aa1,aa2,b1,b2;
+  double aa11,aa12,aa21,aa22;
+  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
+  double eangle,f1[3],f3[3];
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  // 1st bond
+
+  delx1 = x[i1][0] - x[i2][0];
+  dely1 = x[i1][1] - x[i2][1];
+  delz1 = x[i1][2] - x[i2][2];
+
+  rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+  r1 = sqrt(rsq1);
+
+  // 2nd bond
+  
+  delx2 = x[i3][0] - x[i2][0];
+  dely2 = x[i3][1] - x[i2][1];
+  delz2 = x[i3][2] - x[i2][2];
+
+  rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+  r2 = sqrt(rsq2);
+
+  // angle (cos and sin)
+  
+  c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  dtheta = acos(c) - theta0[type];
+
+  // force & energy for bond-angle term
+
+  dr1 = r1 - ba_r1[type];
+  dr2 = r2 - ba_r2[type];
+
+  aa1 = s * dr1 * ba_k1[type];
+  aa2 = s * dr2 * ba_k2[type];
+
+  aa11 = aa1 * c / rsq1;
+  aa12 = -aa1 / (r1 * r2);
+  aa21 = aa2 * c / rsq1;
+  aa22 = -aa2 / (r1 * r2);
+
+  vx11 = (aa11 * delx1) + (aa12 * delx2);
+  vx12 = (aa21 * delx1) + (aa22 * delx2);
+  vy11 = (aa11 * dely1) + (aa12 * dely2);
+  vy12 = (aa21 * dely1) + (aa22 * dely2);
+  vz11 = (aa11 * delz1) + (aa12 * delz2);
+  vz12 = (aa21 * delz1) + (aa22 * delz2);
+
+  aa11 = aa1 * c / rsq2;
+  aa21 = aa2 * c / rsq2;
+
+  vx21 = (aa11 * delx2) + (aa12 * delx1);
+  vx22 = (aa21 * delx2) + (aa22 * delx1);
+  vy21 = (aa11 * dely2) + (aa12 * dely1);
+  vy22 = (aa21 * dely2) + (aa22 * dely1);
+  vz21 = (aa11 * delz2) + (aa12 * delz1);
+  vz22 = (aa21 * delz2) + (aa22 * delz1);
+
+  b1 = ba_k1[type] * dtheta / r1;
+  b2 = ba_k2[type] * dtheta / r2;
+
+  f1[0] -= vx11 + b1*delx1 + vx12;
+  f1[1] -= vy11 + b1*dely1 + vy12;
+  f1[2] -= vz11 + b1*delz1 + vz12;
+  
+  f3[0] -= vx21 + b2*delx2 + vx22;
+  f3[1] -= vy21 + b2*dely2 + vy22;
+  f3[2] -= vz21 + b2*delz2 + vz22;
+
+  eangle = 0.0;
+  if (eflag) eangle = ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
+  // apply force to each of 3 atoms
+
+  if (newton_bond || i1 < nlocal) {
+    f[i1][0] += f1[0];
+    f[i1][1] += f1[1];
+    f[i1][2] += f1[2];
+  }
+
+  if (newton_bond || i2 < nlocal) {
+    f[i2][0] -= f1[0] + f3[0];
+    f[i2][1] -= f1[1] + f3[1];
+    f[i2][2] -= f1[2] + f3[2];
+  }
+
+  if (newton_bond || i3 < nlocal) {
+    f[i3][0] += f3[0];
+    f[i3][1] += f3[1];
+    f[i3][2] += f3[2];
+  }
+
+  if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+                       delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag)
+{
+  double delx,dely,delz;
+  double rsq,r,dr,rk;
+  double fbond,ebond;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  delx = x[i1][0] - x[i2][0];
+  dely = x[i1][1] - x[i2][1];
+  delz = x[i1][2] - x[i2][2];
+
+  rsq = delx*delx + dely*dely + delz*delz;
+  r = sqrt(rsq);
+  dr = r - ub_r0[type];
+  rk = ub_k[type] * dr;
+
+  // force & energy
+  
+  if (r > 0.0) fbond = -2.0*rk/r;
+  else fbond = 0.0;
+
+  if (eflag) ebond = rk*dr;
+
+  // apply force to each of 2 atoms
+
+  if (newton_bond || i1 < nlocal) {
+    f[i1][0] += delx*fbond;
+    f[i1][1] += dely*fbond;
+    f[i1][2] += delz*fbond;
+  }
+
+  if (newton_bond || i2 < nlocal) {
+    f[i2][0] -= delx*fbond;
+    f[i2][1] -= dely*fbond;
+    f[i2][2] -= delz*fbond;
+  }
+
+  // NOTE: there is no force on i2 for UB
+
+  //if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,ebond,f1,f3,
+  //                     delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void AngleAmoeba::allocate()
 {
   allocated = 1;
   int n = atom->nangletypes;
 
   memory->create(pflag,n+1,"angle:pflag");
+  memory->create(ubflag,n+1,"angle:ubflag");
   memory->create(theta0,n+1,"angle:theta0");
   memory->create(k2,n+1,"angle:k2");
   memory->create(k3,n+1,"angle:k3");
@@ -534,11 +601,16 @@ void AngleAmoeba::allocate()
   memory->create(ba_r1,n+1,"angle:ba_r1");
   memory->create(ba_r2,n+1,"angle:ba_r2");
 
-  memory->create(setflag,n+1,"angle:setflag");
-  memory->create(setflag_a,n+1,"angle:setflag");
-  memory->create(setflag_ba,n+1,"angle:setflag");
+  memory->create(ub_k,n+1,"angle:ub_k");
+  memory->create(ub_r0,n+1,"angle:ub_r0");
 
-  for (int i = 1; i <= n; i++) setflag[i] = setflag_a[i] = setflag_ba[i] = 0;
+  memory->create(setflag,n+1,"angle:setflag");
+  memory->create(setflag_a,n+1,"angle:setflag_a");
+  memory->create(setflag_ba,n+1,"angle:setflag_ba");
+  memory->create(setflag_ub,n+1,"angle:setflag_ub");
+
+  for (int i = 1; i <= n; i++) 
+    setflag[i] = setflag_a[i] = setflag_ba[i] = setflag_ub[i] = 0;
 }
 
 /* ----------------------------------------------------------------------
@@ -572,6 +644,19 @@ void AngleAmoeba::coeff(int narg, char **arg)
       count++;
     }
 
+  } else if (strcmp(arg[1],"ub") == 0) {
+    if (narg != 4) error->all(FLERR,"Incorrect args for angle coefficients");
+
+    double ub_k_one = utils::numeric(FLERR,arg[2],false,lmp);
+    double ub_r0_one = utils::numeric(FLERR,arg[3],false,lmp);
+
+    for (int i = ilo; i <= ihi; i++) {
+      ub_k[i] = ub_k_one;
+      ub_r0[i] = ub_r0_one;
+      setflag_ub[i] = 1;
+      count++;
+    }
+
   } else { 
     if (narg != 8) error->all(FLERR,"Incorrect args for angle coefficients");
 
@@ -601,7 +686,8 @@ void AngleAmoeba::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
 
   for (int i = ilo; i <= ihi; i++)
-    if (setflag_a[i] == 1 && setflag_ba[i] == 1) setflag[i] = 1;
+    if (setflag_a[i] == 1 && setflag_ba[i] == 1 && setflag_ub[i]) 
+      setflag[i] = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -618,6 +704,8 @@ double AngleAmoeba::equilibrium_angle(int i)
 void AngleAmoeba::write_restart(FILE *fp)
 {
   fwrite(&pflag[1],sizeof(int),atom->nangletypes,fp);
+  fwrite(&ubflag[1],sizeof(int),atom->nangletypes,fp);
+
   fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
   fwrite(&k2[1],sizeof(double),atom->nangletypes,fp);
   fwrite(&k3[1],sizeof(double),atom->nangletypes,fp);
@@ -629,6 +717,9 @@ void AngleAmoeba::write_restart(FILE *fp)
   fwrite(&ba_k2[1],sizeof(double),atom->nangletypes,fp);
   fwrite(&ba_r1[1],sizeof(double),atom->nangletypes,fp);
   fwrite(&ba_r2[1],sizeof(double),atom->nangletypes,fp);
+
+  fwrite(&ub_k[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ub_r0[1],sizeof(double),atom->nangletypes,fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -641,20 +732,34 @@ void AngleAmoeba::read_restart(FILE *fp)
 
   if (comm->me == 0) {
     utils::sfread(FLERR,&pflag[1],sizeof(int),atom->nangletypes,fp,nullptr,error);
-    utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&ubflag[1],sizeof(int),atom->nangletypes,
+                  fp,nullptr,error);
+
+    utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
     utils::sfread(FLERR,&k2[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
     utils::sfread(FLERR,&k3[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
     utils::sfread(FLERR,&k4[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
     utils::sfread(FLERR,&k5[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
     utils::sfread(FLERR,&k6[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
 
-    utils::sfread(FLERR,&ba_k1[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
-    utils::sfread(FLERR,&ba_k2[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
-    utils::sfread(FLERR,&ba_r1[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
-    utils::sfread(FLERR,&ba_r2[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&ba_k1[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+    utils::sfread(FLERR,&ba_k2[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+    utils::sfread(FLERR,&ba_r1[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+    utils::sfread(FLERR,&ba_r2[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+
+    utils::sfread(FLERR,&ub_k[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+    utils::sfread(FLERR,&ub_r0[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
   }
 
   MPI_Bcast(&pflag[1],atom->nangletypes,MPI_INT,0,world);
+  MPI_Bcast(&ubflag[1],atom->nangletypes,MPI_INT,0,world);
   MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world);
   MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world);
   MPI_Bcast(&k3[1],atom->nangletypes,MPI_DOUBLE,0,world);
@@ -667,6 +772,9 @@ void AngleAmoeba::read_restart(FILE *fp)
   MPI_Bcast(&ba_r1[1],atom->nangletypes,MPI_DOUBLE,0,world);
   MPI_Bcast(&ba_r2[1],atom->nangletypes,MPI_DOUBLE,0,world);
 
+  MPI_Bcast(&ub_k[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ub_r0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
@@ -677,12 +785,17 @@ void AngleAmoeba::read_restart(FILE *fp)
 void AngleAmoeba::write_data(FILE *fp)
 {
   for (int i = 1; i <= atom->nangletypes; i++)
-    fprintf(fp,"%d %d %g %g %g %g %g %g\n",
-            i,pflag[i],theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i],k5[i],k6[i]);
+    fprintf(fp,"%d %d %d %g %g %g %g %g %g\n",
+            i,pflag[i],ubflag[i],theta0[i]/MY_PI*180.0,
+            k2[i],k3[i],k4[i],k5[i],k6[i]);
 
   fprintf(fp,"\nBondAngle Coeffs\n\n");
   for (int i = 1; i <= atom->nangletypes; i++)
     fprintf(fp,"%d %g %g %g %g\n",i,ba_k1[i],ba_k2[i],ba_r1[i],ba_r2[i]);
+
+  fprintf(fp,"\nUreyBradley Coeffs\n\n");
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g\n",i,ub_k[i],ub_r0[i]);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -726,5 +839,7 @@ double AngleAmoeba::single(int type, int i1, int i2, int i3)
   double dr2 = r2 - ba_r2[type];
   energy += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
 
+  // NOTE: add UB term
+
   return energy;
 }
diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
index 59160c02bd..69a782b48b 100644
--- a/src/AMOEBA/angle_amoeba.h
+++ b/src/AMOEBA/angle_amoeba.h
@@ -37,14 +37,16 @@ class AngleAmoeba : public Angle {
   double single(int, int, int, int);
 
  protected:
-  int *pflag;
+  int *pflag, *ubflag;
   double *theta0, *k2, *k3, *k4, *k5, *k6;
   double *ba_k1, *ba_k2, *ba_r1, *ba_r2;
-  int *setflag_a, *setflag_ba;
+  double *ub_k, *ub_r0;
+  int *setflag_a, *setflag_ba, *setflag_ub;
 
   void tinker_angle(int, int, int, int, int);
   void tinker_anglep(int, int, int, int, int);
   void tinker_bondangle(int, int, int, int, int);
+  void tinker_urey_bradley(int, int, int, int);
   void allocate();
 };
 
diff --git a/tools/tinker/data.py b/tools/tinker/data.py
index b8c0e284a1..357450536b 100644
--- a/tools/tinker/data.py
+++ b/tools/tinker/data.py
@@ -372,6 +372,7 @@ skeywords = [["Masses","atom types"],
 	     ["PiTorsion Coeffs","pitorsion types"],
              ["BondBond Coeffs","angle types"],
              ["BondAngle Coeffs","angle types"],
+             ["UreyBradley Coeffs","angle types"],
              ["MiddleBondTorsion Coeffs","dihedral types"],
              ["EndBondTorsion Coeffs","dihedral types"],
              ["AngleTorsion Coeffs","dihedral types"],
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index ba7008e4ea..95e0013e91 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -206,6 +206,7 @@ class PRMfile:
   
   def angles(self):
     r2d = 180.0 / math.pi
+    ubflag = 0
     params = []
     iline = self.find_section("Angle Bending Parameters")
     if iline < 0: return params
@@ -236,17 +237,17 @@ class PRMfile:
           lmp5 = self.angle_pentic * value1 * r2d*r2d*r2d
           lmp6 = self.angle_sextic * value1 * r2d*r2d*r2d*r2d
           
-          option1 = (pflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+          option1 = (pflag,ubflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
           
           if len(words) >= 7:
             value3 = float(words[6])
             lmp1 = value3
-            option2 = (pflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+            option2 = (pflag,ubflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
             
           if len(words) == 8:
             value4 = float(words[7])
             lmp1 = value4
-            option3 = (pflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+            option3 = (pflag,ubflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
 
           if not option2 and not option3:
             params.append((class1,class2,class3,[option1]))
@@ -272,7 +273,7 @@ class PRMfile:
     bdict = {}
     for m,bparams in enumerate(self.bondparams):
       bdict[(bparams[0],bparams[1])] = bparams[2]
-    
+
     while iline < self.nlines:
       words = self.lines[iline].split()
       if len(words):
@@ -372,7 +373,7 @@ class PRMfile:
       iline += 1
     return params
     
-  # convert PRMfile params to LAMMPS bond_style class2 bond params
+  # convert PRMfile params to LAMMPS angle_style amoeba UB params
   # coeffs for K2,K3 = 0.0 since Urey-Bradley is simple harmonic
   
   def ureybonds(self):
@@ -394,7 +395,7 @@ class PRMfile:
           lmp1 = value1
           lmp2 = value2
             
-          params.append((class1,class2,class3,lmp1,lmp2,0.0,0.0))
+          params.append((class1,class2,class3,lmp1,lmp2))
       iline += 1
     return params
 
@@ -715,6 +716,10 @@ for atom1 in id:
 
       pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6))
 
+# DEBUG - if uncommented, no PiTorsions appear in data file
+
+pitorsionlist = []
+
 # ----------------------------------------
 # create lists of bond/angle/dihedral/improper types
 # ----------------------------------------
@@ -754,44 +759,6 @@ for atom1,atom2 in blist:
     bparams.append((v1,v2,v3,v4))
     flags[m] = len(bparams)
   btype.append(flags[m])
-
-# extend btype and bparams with Urey-Bradley H-H bond info
-# loop over ublist of UB bonds
-# convert prm.ureyparams to a dictionary for efficient searching
-# key = (class1,class2,class3)
-# value = (M,params) where M is index into prm.ureyparams
-# also add the c1,c3 H-H bond to blist
-
-id = xyz.id
-type = xyz.type
-classes = prm.classes
-
-ubdict = {}
-for m,params in enumerate(prm.ureyparams):
-  ubdict[(params[0],params[1],params[2])] = (m,params)
-
-flags = len(prm.ureyparams)*[0]
-
-for atom1,atom2,atom3 in ublist:
-  type1 = type[atom1-1]
-  type2 = type[atom2-1]
-  type3 = type[atom3-1]
-  c1 = classes[type1-1]
-  c2 = classes[type2-1]
-  c3 = classes[type3-1]
-  
-  if (c1,c2,c3) in ubdict:
-    m,params = ubdict[(c1,c2,c3)]
-    blist.append((atom1,atom3))
-  elif (c3,c2,c1) in ubdict:
-    m,params = ubdict[(c3,c2,c1)]
-    blist.append((atom3,atom1))
-    
-  if not flags[m]:
-    v1,v2,v3,v4 = params[3:]
-    bparams.append((v1,v2,v3,v4))
-    flags[m] = len(bparams)
-  btype.append(flags[m])
   
 # generate atype = LAMMPS type of each angle
 # generate aparams = LAMMPS params for each angle type
@@ -905,19 +872,19 @@ for i,one in enumerate(alist):
     error("Angle not found: %d %d %d: %d %d %d" % (atom1,atom2,atom3,c1,c2,c3))
     
   if not flags[m]:
-    pflag,v1,v2,v3,v4,v5,v6 = params[3][which-1]
-    aparams.append((pflag,v1,v2,v3,v4,v5,v6))
+    pflag,ubflag,v1,v2,v3,v4,v5,v6 = params[3][which-1]
+    aparams.append((pflag,ubflag,v1,v2,v3,v4,v5,v6))
     flags[m] = len(aparams)
   atype.append(flags[m])
 
 # augment the aparams with bond-angle cross terms from bondangleparams
 # generate baparams = LAMMPS bond-angle params for each angle type
-# sbdict = dictionary for angle tuples in bongangleparams
+# badict = dictionary for angle tuples in bongangleparams
 
-sbdict = {}
+badict = {}
 for v1,v2,v3,v4,v5,v6,v7 in prm.bondangleparams:
-  if (v1,v2,v3) in sbdict: continue
-  sbdict[(v1,v2,v3)] = (v4,v5,v6,v7)
+  if (v1,v2,v3) in badict: continue
+  badict[(v1,v2,v3)] = (v4,v5,v6,v7)
 
 baparams = []
 
@@ -931,16 +898,54 @@ for itype in range(len(aparams)):
   c2 = classes[type2-1]
   c3 = classes[type3-1]
 
-  if (c1,c2,c3) in sbdict:
-    n1,n2,r1,r2 = sbdict[(c1,c2,c3)]
-  elif (c3,c2,c1) in sbdict:
-    n1,n2,r1,r2 = sbdict[(c3,c2,c1)]
+  if (c1,c2,c3) in badict:
+    n1,n2,r1,r2 = badict[(c1,c2,c3)]
+  elif (c3,c2,c1) in badict:
+    n1,n2,r1,r2 = badict[(c3,c2,c1)]
   else:
     print "Bond-stretch angle triplet not found: %d %d %d" % (c1,c2,c3)
     n1,n2,r1,r2 = 4*[0.0]
     
   baparams.append((n1,n2,r1,r2))
 
+# augment the aparams with Urey_Bradley terms from ureyparams
+# generate ubparams = LAMMPS UB params for 1-3 bond in each angle type
+# ubdict = dictionary for angle tuples in ureyparams
+
+ubdict = {}
+for v1,v2,v3,v4,v5 in prm.ureyparams:
+  if (v1,v2,v3) in ubdict: continue
+  ubdict[(v1,v2,v3)] = (v4,v5)
+
+ubparams = []
+
+for itype in range(len(aparams)):
+  iangle = atype.index(itype+1) 
+  atom1,atom2,atom3 = alist[iangle]
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+
+  # if UB settings exist for this angle type, set ubflag in aparams to 1
+  
+  if (c1,c2,c3) in ubdict:
+    r1,r2 = ubdict[(c1,c2,c3)]
+    pflag,ubflag,v1,v2,v3,v4,v5,v6 = aparams[itype]
+    ubflag = 1
+    aparams[itype] = (pflag,ubflag,v1,v2,v3,v4,v5,v6)
+  elif (c3,c2,c1) in ubdict:
+    r1,r2 = ubdict[(c3,c2,c1)]
+    pflag,ubflag,v1,v2,v3,v4,v5,v6 = aparams[itype]
+    ubflag = 1
+    aparams[itype] = (pflag,ubflag,v1,v2,v3,v4,v5,v6)
+  else:
+    r1,r2 = 2*[0.0]
+    
+  ubparams.append((r1,r2))
+
 # generate dtype = LAMMPS type of each dihedral
 # generate dparams = LAMMPS params for each dihedral type
 # flags[i] = which LAMMPS dihedral type (1-N) the Tinker FF file dihedral I is
@@ -1075,7 +1080,7 @@ for tmp1,tmp2,atom1,atom2,tmp3,tmp4 in pitorsionlist:
 
 print "PRM pitor param",len(prm.pitorsionparams)
 print "PiTor list",len(pitorsionlist)
-print "Flags",flags
+#print "Flags",flags
 
 # ----------------------------------------
 # assign each atom to a Tinker group
@@ -1202,6 +1207,13 @@ if nangles:
     lines.append(line+'\n')
   d.sections["BondAngle Coeffs"] = lines
 
+  lines = []
+  for i,one in enumerate(ubparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["UreyBradley Coeffs"] = lines
+
   lines = [] 
   for i,one in enumerate(alist):
     line = "%d %d %d %d %d" % (i+1,atype[i],one[0],one[1],one[2])

From c62f6a3ad01249981f919e65a64867b4d08d7cd8 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 8 Mar 2022 13:28:54 -0700
Subject: [PATCH 077/585] remove a data file with UB bonds

---
 examples/amoeba/data.ubiquitin.ub | 29069 ----------------------------
 1 file changed, 29069 deletions(-)
 delete mode 100644 examples/amoeba/data.ubiquitin.ub

diff --git a/examples/amoeba/data.ubiquitin.ub b/examples/amoeba/data.ubiquitin.ub
deleted file mode 100644
index 361291cdd4..0000000000
--- a/examples/amoeba/data.ubiquitin.ub
+++ /dev/null
@@ -1,29069 +0,0 @@
-LAMMPS data file created from Tinker ubiquitin.xyz and amoeba_ubiquitin.prm files
-
-9737 atoms
-9743 bonds
-5094 angles
-3297 dihedrals
-651 impropers
-6 atom types
-49 bond types
-111 angle types
-189 dihedral types
-33 improper types
-0 54.99 xlo xhi
-0 41.91 ylo yhi
-0 41.91 zlo zhi
-
-Masses
-
-1 14.003
-2 12.0
-3 15.995
-4 1.008
-5 31.972
-6 15.999
-
-Atoms
-
-1 1 1 0 9.963103 5.604761 0.008413
-2 1 2 0 9.595854 5.616857 -1.387669
-3 1 2 0 8.190092 6.079015 -1.537478
-4 1 3 0 7.228002 5.276741 -1.343729
-5 1 4 0 9.248539 5.324856 0.671238
-6 1 4 0 10.310756 6.543175 0.309331
-7 1 4 0 10.709289 4.952168 0.170763
-8 1 4 0 10.342605 6.385672 -1.876827
-9 1 2 0 9.777424 4.134312 -1.928716
-10 1 2 0 9.485635 3.817581 -3.412559
-11 1 5 0 10.117567 2.116666 -3.905314
-12 1 2 0 9.214556 1.102048 -2.698793
-13 1 4 0 8.995937 3.481218 -1.313618
-14 1 4 0 10.813555 3.756529 -1.729292
-15 1 4 0 10.074410 4.479912 -4.109344
-16 1 4 0 8.425285 3.844015 -3.623677
-17 1 4 0 9.476005 1.466410 -1.683717
-18 1 4 0 9.531462 0.065851 -2.728696
-19 1 4 0 8.157703 1.221346 -2.837348
-20 1 1 0 8.075651 7.407997 -1.589694
-21 1 2 0 6.846787 8.085212 -1.711474
-22 1 2 0 6.189365 7.484141 -3.005186
-23 1 3 0 6.734597 7.675309 -4.068223
-24 1 4 0 8.951370 7.929371 -1.808185
-25 1 4 0 6.170991 7.786742 -0.821099
-26 1 2 0 7.045430 9.684350 -1.731240
-27 1 2 0 5.783147 10.543682 -1.755861
-28 1 2 0 4.878227 10.489051 -3.011941
-29 1 3 0 5.100354 11.293553 -3.954911
-30 1 1 0 3.787647 9.697542 -2.965312
-31 1 4 0 7.774130 9.919050 -2.476360
-32 1 4 0 7.651586 10.027873 -0.831299
-33 1 4 0 6.211664 11.592747 -1.874653
-34 1 4 0 5.241990 10.447103 -0.794638
-35 1 4 0 3.649816 9.134508 -2.112027
-36 1 4 0 3.185263 9.534971 -3.811678
-37 1 1 0 5.036494 6.768214 -2.882880
-38 1 2 0 4.174197 6.305367 -3.990075
-39 1 2 0 2.728098 6.643573 -3.679890
-40 1 3 0 2.485580 7.278505 -2.662964
-41 1 4 0 4.569007 6.922928 -2.037115
-42 1 4 0 4.411152 6.930990 -4.873795
-43 1 2 0 4.308955 4.772244 -4.223706
-44 1 2 0 3.611944 3.837131 -3.115456
-45 1 2 0 5.819814 4.327532 -4.394409
-46 1 2 0 3.741844 2.375632 -3.462760
-47 1 4 0 3.791883 4.511448 -5.208449
-48 1 4 0 2.547744 4.084411 -3.073934
-49 1 4 0 4.014866 4.138283 -2.115089
-50 1 4 0 6.389594 4.495961 -3.449963
-51 1 4 0 6.367709 4.976173 -5.128547
-52 1 4 0 5.908880 3.195479 -4.756566
-53 1 4 0 3.393827 2.185310 -4.536109
-54 1 4 0 3.102312 1.694874 -2.887955
-55 1 4 0 4.760146 2.000072 -3.426085
-56 1 1 0 1.684147 6.367185 -4.575190
-57 1 2 0 0.304736 6.655628 -4.231748
-58 1 2 0 -0.626185 5.414986 -4.519968
-59 1 3 0 -0.188430 4.481000 -5.239972
-60 1 4 0 1.811341 5.682101 -5.345446
-61 1 4 0 0.263980 6.686032 -3.118862
-62 1 2 0 -0.297187 7.876289 -4.967331
-63 1 2 0 0.656467 9.081574 -5.199077
-64 1 2 0 1.564880 9.231158 -6.344247
-65 1 2 0 0.518242 10.180719 -4.311011
-66 1 2 0 2.254905 10.428397 -6.564398
-67 1 2 0 1.266077 11.295338 -4.552651
-68 1 2 0 2.142006 11.455092 -5.583064
-69 1 4 0 -1.140556 8.280905 -4.296048
-70 1 4 0 -0.810414 7.566064 -5.884866
-71 1 4 0 1.670266 8.406033 -7.077975
-72 1 4 0 -0.165699 10.178758 -3.490791
-73 1 4 0 2.904650 10.539850 -7.451626
-74 1 4 0 1.204400 12.095766 -3.710976
-75 1 4 0 2.760015 12.463610 -5.750178
-76 1 1 0 -1.919463 5.547799 -4.105657
-77 1 2 0 -3.045010 4.631011 -4.380927
-78 1 2 0 -4.206191 5.442932 -4.923986
-79 1 3 0 -4.727895 6.299647 -4.174539
-80 1 4 0 -2.189033 6.454364 -3.576690
-81 1 4 0 -2.684685 3.831124 -5.207150
-82 1 2 0 -3.444418 3.799031 -3.130661
-83 1 2 0 -4.638073 2.796605 -3.426800
-84 1 2 0 -2.172636 3.025555 -2.692910
-85 1 4 0 -3.669812 4.518348 -2.290701
-86 1 4 0 -4.428840 2.137544 -4.376863
-87 1 4 0 -5.534299 3.436652 -3.543248
-88 1 4 0 -4.789185 2.176325 -2.494354
-89 1 4 0 -1.667617 3.522055 -1.846039
-90 1 4 0 -1.416445 2.861139 -3.471806
-91 1 4 0 -2.413054 1.986644 -2.328475
-92 1 1 0 -4.550673 5.196731 -6.274871
-93 1 2 0 -5.820881 5.714130 -6.792896
-94 1 2 0 -6.901797 4.657281 -6.559257
-95 1 3 0 -6.707326 3.538748 -6.976520
-96 1 4 0 -4.247417 4.330282 -6.731623
-97 1 4 0 -6.018895 6.628095 -6.157881
-98 1 2 0 -5.786797 6.030910 -8.386430
-99 1 2 0 -7.031253 6.879587 -8.916479
-100 1 2 0 -6.946629 7.328107 -10.409836
-101 1 2 0 -6.782582 6.224048 -11.537592
-102 1 1 0 -6.791739 6.775547 -12.918869
-103 1 4 0 -5.650656 5.119864 -8.896094
-104 1 4 0 -4.894535 6.632893 -8.720825
-105 1 4 0 -7.188700 7.743879 -8.218707
-106 1 4 0 -7.899583 6.225721 -8.760371
-107 1 4 0 -5.985957 7.986594 -10.510771
-108 1 4 0 -7.792216 7.961266 -10.639952
-109 1 4 0 -7.448325 5.332480 -11.448147
-110 1 4 0 -5.800269 5.666745 -11.336805
-111 1 4 0 -5.991776 7.279636 -13.178670
-112 1 4 0 -7.621495 7.404931 -13.058222
-113 1 4 0 -6.983504 6.085979 -13.693073
-114 1 1 0 -8.069363 5.037776 -5.939754
-115 1 2 0 -9.334342 4.259320 -5.870215
-116 1 2 0 -10.106400 4.390027 -7.235984
-117 1 3 0 -9.678872 5.138872 -8.064541
-118 1 4 0 -8.065341 5.988423 -5.484094
-119 1 4 0 -9.057846 3.167719 -5.835950
-120 1 2 0 -10.266512 4.660993 -4.660344
-121 1 3 0 -10.534149 6.114601 -4.706758
-122 1 2 0 -9.745157 4.269631 -3.191928
-123 1 4 0 -11.263017 4.131676 -4.781723
-124 1 4 0 -9.713871 6.599029 -4.391676
-125 1 4 0 -9.116723 4.972749 -2.508566
-126 1 4 0 -9.168034 3.361328 -3.330127
-127 1 4 0 -10.522836 3.973872 -2.499829
-128 1 1 0 -11.233860 3.687218 -7.306137
-129 1 2 0 -12.200193 3.653311 -8.374575
-130 1 2 0 -13.220650 4.788154 -8.169599
-131 1 3 0 -13.737841 5.372844 -9.165473
-132 1 4 0 -11.460538 2.988105 -6.540266
-133 1 4 0 -11.637688 3.949136 -9.406377
-134 1 2 0 -12.914543 2.186268 -8.423705
-135 1 2 0 -12.050888 0.859767 -8.189045
-136 1 2 0 -12.754212 -0.443223 -8.481524
-137 1 2 0 -10.761720 0.854864 -8.962914
-138 1 4 0 -13.378342 2.203311 -9.441391
-139 1 4 0 -13.731396 2.273518 -7.697910
-140 1 4 0 -11.784384 0.837730 -7.097584
-141 1 4 0 -12.178199 -1.386252 -8.511713
-142 1 4 0 -13.030296 -0.361584 -9.541647
-143 1 4 0 -13.665537 -0.574300 -7.888432
-144 1 4 0 -10.907312 0.853311 -10.020395
-145 1 4 0 -10.166450 -0.087962 -8.625340
-146 1 4 0 -10.131655 1.808766 -8.717686
-147 1 1 0 -13.463568 5.196109 -6.936262
-148 1 2 0 -14.321525 6.337206 -6.640073
-149 1 2 0 -13.602436 7.749411 -6.813046
-150 1 3 0 -14.285287 8.753093 -7.068264
-151 1 4 0 -13.224563 4.686522 -6.108713
-152 1 4 0 -15.116925 6.447123 -7.471724
-153 1 2 0 -15.130805 6.126006 -5.300665
-154 1 3 0 -14.245708 5.884444 -4.246742
-155 1 2 0 -16.085304 4.854769 -5.370470
-156 1 4 0 -15.668029 7.073411 -5.139360
-157 1 4 0 -13.863528 6.745981 -4.031876
-158 1 4 0 -16.931480 4.985645 -6.114646
-159 1 4 0 -16.633409 4.776539 -4.392875
-160 1 4 0 -15.447009 3.996959 -5.527187
-161 1 1 0 -12.255780 7.804163 -6.773987
-162 1 2 0 -11.475822 9.029360 -6.961862
-163 1 2 0 -10.482668 9.429993 -5.875126
-164 1 3 0 -9.615012 10.212498 -6.150085
-165 1 4 0 -11.791631 6.946169 -6.476230
-166 1 4 0 -10.849439 8.869550 -7.825758
-167 1 4 0 -12.070294 9.912283 -7.089554
-168 1 1 0 -10.710240 8.937450 -4.551265
-169 1 2 0 -9.795182 9.275190 -3.486218
-170 1 2 0 -8.432503 8.733444 -3.903900
-171 1 3 0 -8.256860 7.497941 -4.141932
-172 1 4 0 -11.613017 8.458729 -4.378865
-173 1 4 0 -9.758201 10.415786 -3.586213
-174 1 2 0 -10.207682 8.847560 -2.068515
-175 1 2 0 -9.468868 9.640494 -0.969458
-176 1 2 0 -9.960726 11.106750 -0.880514
-177 1 2 0 -8.996147 11.882980 0.056845
-178 1 1 0 -9.422979 13.246330 0.389189
-179 1 4 0 -10.025076 7.711214 -1.993654
-180 1 4 0 -11.260829 8.969143 -1.909413
-181 1 4 0 -8.357381 9.561485 -1.037070
-182 1 4 0 -9.831062 9.156523 0.052119
-183 1 4 0 -10.951565 11.152527 -0.421834
-184 1 4 0 -10.025528 11.645570 -1.861235
-185 1 4 0 -7.996392 12.007902 -0.493686
-186 1 4 0 -8.903714 11.241749 1.019391
-187 1 4 0 -9.372439 13.931515 -0.356496
-188 1 4 0 -8.869279 13.642636 1.216690
-189 1 4 0 -10.417962 13.346471 0.725918
-190 1 1 0 -7.417712 9.626751 -3.887457
-191 1 2 0 -6.048686 9.319758 -4.265281
-192 1 2 0 -5.195256 9.655954 -3.012996
-193 1 3 0 -5.383682 10.790154 -2.469855
-194 1 4 0 -7.536192 10.638944 -3.603417
-195 1 4 0 -5.899497 8.237555 -4.489940
-196 1 2 0 -5.632346 10.139153 -5.558621
-197 1 3 0 -6.651850 9.845307 -6.610520
-198 1 2 0 -4.307909 9.733791 -6.252541
-199 1 4 0 -5.546957 11.240303 -5.391676
-200 1 4 0 -7.479446 10.239776 -6.352124
-201 1 4 0 -4.057722 10.346459 -7.141293
-202 1 4 0 -4.216816 8.651918 -6.414903
-203 1 4 0 -3.513698 9.947681 -5.542599
-204 1 1 0 -4.487761 8.698281 -2.479508
-205 1 2 0 -3.941682 8.719222 -1.101838
-206 1 2 0 -2.471661 8.338585 -1.186861
-207 1 3 0 -2.098577 7.337481 -1.795680
-208 1 4 0 -4.371107 7.734334 -2.775858
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-4731 111 8648 8646 8647
-4732 111 8651 8649 8650
-4733 111 8654 8652 8653
-4734 111 8657 8655 8656
-4735 111 8660 8658 8659
-4736 111 8663 8661 8662
-4737 111 8666 8664 8665
-4738 111 8669 8667 8668
-4739 111 8672 8670 8671
-4740 111 8675 8673 8674
-4741 111 8678 8676 8677
-4742 111 8681 8679 8680
-4743 111 8684 8682 8683
-4744 111 8687 8685 8686
-4745 111 8690 8688 8689
-4746 111 8693 8691 8692
-4747 111 8696 8694 8695
-4748 111 8699 8697 8698
-4749 111 8702 8700 8701
-4750 111 8705 8703 8704
-4751 111 8708 8706 8707
-4752 111 8711 8709 8710
-4753 111 8714 8712 8713
-4754 111 8717 8715 8716
-4755 111 8720 8718 8719
-4756 111 8723 8721 8722
-4757 111 8726 8724 8725
-4758 111 8729 8727 8728
-4759 111 8732 8730 8731
-4760 111 8735 8733 8734
-4761 111 8738 8736 8737
-4762 111 8741 8739 8740
-4763 111 8744 8742 8743
-4764 111 8747 8745 8746
-4765 111 8750 8748 8749
-4766 111 8753 8751 8752
-4767 111 8756 8754 8755
-4768 111 8759 8757 8758
-4769 111 8762 8760 8761
-4770 111 8765 8763 8764
-4771 111 8768 8766 8767
-4772 111 8771 8769 8770
-4773 111 8774 8772 8773
-4774 111 8777 8775 8776
-4775 111 8780 8778 8779
-4776 111 8783 8781 8782
-4777 111 8786 8784 8785
-4778 111 8789 8787 8788
-4779 111 8792 8790 8791
-4780 111 8795 8793 8794
-4781 111 8798 8796 8797
-4782 111 8801 8799 8800
-4783 111 8804 8802 8803
-4784 111 8807 8805 8806
-4785 111 8810 8808 8809
-4786 111 8813 8811 8812
-4787 111 8816 8814 8815
-4788 111 8819 8817 8818
-4789 111 8822 8820 8821
-4790 111 8825 8823 8824
-4791 111 8828 8826 8827
-4792 111 8831 8829 8830
-4793 111 8834 8832 8833
-4794 111 8837 8835 8836
-4795 111 8840 8838 8839
-4796 111 8843 8841 8842
-4797 111 8846 8844 8845
-4798 111 8849 8847 8848
-4799 111 8852 8850 8851
-4800 111 8855 8853 8854
-4801 111 8858 8856 8857
-4802 111 8861 8859 8860
-4803 111 8864 8862 8863
-4804 111 8867 8865 8866
-4805 111 8870 8868 8869
-4806 111 8873 8871 8872
-4807 111 8876 8874 8875
-4808 111 8879 8877 8878
-4809 111 8882 8880 8881
-4810 111 8885 8883 8884
-4811 111 8888 8886 8887
-4812 111 8891 8889 8890
-4813 111 8894 8892 8893
-4814 111 8897 8895 8896
-4815 111 8900 8898 8899
-4816 111 8903 8901 8902
-4817 111 8906 8904 8905
-4818 111 8909 8907 8908
-4819 111 8912 8910 8911
-4820 111 8915 8913 8914
-4821 111 8918 8916 8917
-4822 111 8921 8919 8920
-4823 111 8924 8922 8923
-4824 111 8927 8925 8926
-4825 111 8930 8928 8929
-4826 111 8933 8931 8932
-4827 111 8936 8934 8935
-4828 111 8939 8937 8938
-4829 111 8942 8940 8941
-4830 111 8945 8943 8944
-4831 111 8948 8946 8947
-4832 111 8951 8949 8950
-4833 111 8954 8952 8953
-4834 111 8957 8955 8956
-4835 111 8960 8958 8959
-4836 111 8963 8961 8962
-4837 111 8966 8964 8965
-4838 111 8969 8967 8968
-4839 111 8972 8970 8971
-4840 111 8975 8973 8974
-4841 111 8978 8976 8977
-4842 111 8981 8979 8980
-4843 111 8984 8982 8983
-4844 111 8987 8985 8986
-4845 111 8990 8988 8989
-4846 111 8993 8991 8992
-4847 111 8996 8994 8995
-4848 111 8999 8997 8998
-4849 111 9002 9000 9001
-4850 111 9005 9003 9004
-4851 111 9008 9006 9007
-4852 111 9011 9009 9010
-4853 111 9014 9012 9013
-4854 111 9017 9015 9016
-4855 111 9020 9018 9019
-4856 111 9023 9021 9022
-4857 111 9026 9024 9025
-4858 111 9029 9027 9028
-4859 111 9032 9030 9031
-4860 111 9035 9033 9034
-4861 111 9038 9036 9037
-4862 111 9041 9039 9040
-4863 111 9044 9042 9043
-4864 111 9047 9045 9046
-4865 111 9050 9048 9049
-4866 111 9053 9051 9052
-4867 111 9056 9054 9055
-4868 111 9059 9057 9058
-4869 111 9062 9060 9061
-4870 111 9065 9063 9064
-4871 111 9068 9066 9067
-4872 111 9071 9069 9070
-4873 111 9074 9072 9073
-4874 111 9077 9075 9076
-4875 111 9080 9078 9079
-4876 111 9083 9081 9082
-4877 111 9086 9084 9085
-4878 111 9089 9087 9088
-4879 111 9092 9090 9091
-4880 111 9095 9093 9094
-4881 111 9098 9096 9097
-4882 111 9101 9099 9100
-4883 111 9104 9102 9103
-4884 111 9107 9105 9106
-4885 111 9110 9108 9109
-4886 111 9113 9111 9112
-4887 111 9116 9114 9115
-4888 111 9119 9117 9118
-4889 111 9122 9120 9121
-4890 111 9125 9123 9124
-4891 111 9128 9126 9127
-4892 111 9131 9129 9130
-4893 111 9134 9132 9133
-4894 111 9137 9135 9136
-4895 111 9140 9138 9139
-4896 111 9143 9141 9142
-4897 111 9146 9144 9145
-4898 111 9149 9147 9148
-4899 111 9152 9150 9151
-4900 111 9155 9153 9154
-4901 111 9158 9156 9157
-4902 111 9161 9159 9160
-4903 111 9164 9162 9163
-4904 111 9167 9165 9166
-4905 111 9170 9168 9169
-4906 111 9173 9171 9172
-4907 111 9176 9174 9175
-4908 111 9179 9177 9178
-4909 111 9182 9180 9181
-4910 111 9185 9183 9184
-4911 111 9188 9186 9187
-4912 111 9191 9189 9190
-4913 111 9194 9192 9193
-4914 111 9197 9195 9196
-4915 111 9200 9198 9199
-4916 111 9203 9201 9202
-4917 111 9206 9204 9205
-4918 111 9209 9207 9208
-4919 111 9212 9210 9211
-4920 111 9215 9213 9214
-4921 111 9218 9216 9217
-4922 111 9221 9219 9220
-4923 111 9224 9222 9223
-4924 111 9227 9225 9226
-4925 111 9230 9228 9229
-4926 111 9233 9231 9232
-4927 111 9236 9234 9235
-4928 111 9239 9237 9238
-4929 111 9242 9240 9241
-4930 111 9245 9243 9244
-4931 111 9248 9246 9247
-4932 111 9251 9249 9250
-4933 111 9254 9252 9253
-4934 111 9257 9255 9256
-4935 111 9260 9258 9259
-4936 111 9263 9261 9262
-4937 111 9266 9264 9265
-4938 111 9269 9267 9268
-4939 111 9272 9270 9271
-4940 111 9275 9273 9274
-4941 111 9278 9276 9277
-4942 111 9281 9279 9280
-4943 111 9284 9282 9283
-4944 111 9287 9285 9286
-4945 111 9290 9288 9289
-4946 111 9293 9291 9292
-4947 111 9296 9294 9295
-4948 111 9299 9297 9298
-4949 111 9302 9300 9301
-4950 111 9305 9303 9304
-4951 111 9308 9306 9307
-4952 111 9311 9309 9310
-4953 111 9314 9312 9313
-4954 111 9317 9315 9316
-4955 111 9320 9318 9319
-4956 111 9323 9321 9322
-4957 111 9326 9324 9325
-4958 111 9329 9327 9328
-4959 111 9332 9330 9331
-4960 111 9335 9333 9334
-4961 111 9338 9336 9337
-4962 111 9341 9339 9340
-4963 111 9344 9342 9343
-4964 111 9347 9345 9346
-4965 111 9350 9348 9349
-4966 111 9353 9351 9352
-4967 111 9356 9354 9355
-4968 111 9359 9357 9358
-4969 111 9362 9360 9361
-4970 111 9365 9363 9364
-4971 111 9368 9366 9367
-4972 111 9371 9369 9370
-4973 111 9374 9372 9373
-4974 111 9377 9375 9376
-4975 111 9380 9378 9379
-4976 111 9383 9381 9382
-4977 111 9386 9384 9385
-4978 111 9389 9387 9388
-4979 111 9392 9390 9391
-4980 111 9395 9393 9394
-4981 111 9398 9396 9397
-4982 111 9401 9399 9400
-4983 111 9404 9402 9403
-4984 111 9407 9405 9406
-4985 111 9410 9408 9409
-4986 111 9413 9411 9412
-4987 111 9416 9414 9415
-4988 111 9419 9417 9418
-4989 111 9422 9420 9421
-4990 111 9425 9423 9424
-4991 111 9428 9426 9427
-4992 111 9431 9429 9430
-4993 111 9434 9432 9433
-4994 111 9437 9435 9436
-4995 111 9440 9438 9439
-4996 111 9443 9441 9442
-4997 111 9446 9444 9445
-4998 111 9449 9447 9448
-4999 111 9452 9450 9451
-5000 111 9455 9453 9454
-5001 111 9458 9456 9457
-5002 111 9461 9459 9460
-5003 111 9464 9462 9463
-5004 111 9467 9465 9466
-5005 111 9470 9468 9469
-5006 111 9473 9471 9472
-5007 111 9476 9474 9475
-5008 111 9479 9477 9478
-5009 111 9482 9480 9481
-5010 111 9485 9483 9484
-5011 111 9488 9486 9487
-5012 111 9491 9489 9490
-5013 111 9494 9492 9493
-5014 111 9497 9495 9496
-5015 111 9500 9498 9499
-5016 111 9503 9501 9502
-5017 111 9506 9504 9505
-5018 111 9509 9507 9508
-5019 111 9512 9510 9511
-5020 111 9515 9513 9514
-5021 111 9518 9516 9517
-5022 111 9521 9519 9520
-5023 111 9524 9522 9523
-5024 111 9527 9525 9526
-5025 111 9530 9528 9529
-5026 111 9533 9531 9532
-5027 111 9536 9534 9535
-5028 111 9539 9537 9538
-5029 111 9542 9540 9541
-5030 111 9545 9543 9544
-5031 111 9548 9546 9547
-5032 111 9551 9549 9550
-5033 111 9554 9552 9553
-5034 111 9557 9555 9556
-5035 111 9560 9558 9559
-5036 111 9563 9561 9562
-5037 111 9566 9564 9565
-5038 111 9569 9567 9568
-5039 111 9572 9570 9571
-5040 111 9575 9573 9574
-5041 111 9578 9576 9577
-5042 111 9581 9579 9580
-5043 111 9584 9582 9583
-5044 111 9587 9585 9586
-5045 111 9590 9588 9589
-5046 111 9593 9591 9592
-5047 111 9596 9594 9595
-5048 111 9599 9597 9598
-5049 111 9602 9600 9601
-5050 111 9605 9603 9604
-5051 111 9608 9606 9607
-5052 111 9611 9609 9610
-5053 111 9614 9612 9613
-5054 111 9617 9615 9616
-5055 111 9620 9618 9619
-5056 111 9623 9621 9622
-5057 111 9626 9624 9625
-5058 111 9629 9627 9628
-5059 111 9632 9630 9631
-5060 111 9635 9633 9634
-5061 111 9638 9636 9637
-5062 111 9641 9639 9640
-5063 111 9644 9642 9643
-5064 111 9647 9645 9646
-5065 111 9650 9648 9649
-5066 111 9653 9651 9652
-5067 111 9656 9654 9655
-5068 111 9659 9657 9658
-5069 111 9662 9660 9661
-5070 111 9665 9663 9664
-5071 111 9668 9666 9667
-5072 111 9671 9669 9670
-5073 111 9674 9672 9673
-5074 111 9677 9675 9676
-5075 111 9680 9678 9679
-5076 111 9683 9681 9682
-5077 111 9686 9684 9685
-5078 111 9689 9687 9688
-5079 111 9692 9690 9691
-5080 111 9695 9693 9694
-5081 111 9698 9696 9697
-5082 111 9701 9699 9700
-5083 111 9704 9702 9703
-5084 111 9707 9705 9706
-5085 111 9710 9708 9709
-5086 111 9713 9711 9712
-5087 111 9716 9714 9715
-5088 111 9719 9717 9718
-5089 111 9722 9720 9721
-5090 111 9725 9723 9724
-5091 111 9728 9726 9727
-5092 111 9731 9729 9730
-5093 111 9734 9732 9733
-5094 111 9737 9735 9736
-
-Dihedrals
-
-1 1 5 1 2 3
-2 2 5 1 2 8
-3 3 5 1 2 9
-4 1 6 1 2 3
-5 2 6 1 2 8
-6 3 6 1 2 9
-7 1 7 1 2 3
-8 2 7 1 2 8
-9 3 7 1 2 9
-10 4 1 2 3 4
-11 5 1 2 3 20
-12 6 1 2 9 10
-13 7 1 2 9 13
-14 7 1 2 9 14
-15 8 3 2 9 10
-16 9 3 2 9 13
-17 9 3 2 9 14
-18 10 8 2 3 4
-19 11 8 2 3 20
-20 12 8 2 9 10
-21 13 8 2 9 13
-22 13 8 2 9 14
-23 14 9 2 3 4
-24 15 9 2 3 20
-25 16 2 3 20 21
-26 17 2 3 20 24
-27 18 4 3 20 21
-28 19 4 3 20 24
-29 20 2 9 10 11
-30 21 2 9 10 15
-31 21 2 9 10 16
-32 22 13 9 10 11
-33 23 13 9 10 15
-34 23 13 9 10 16
-35 22 14 9 10 11
-36 23 14 9 10 15
-37 23 14 9 10 16
-38 24 9 10 11 12
-39 25 15 10 11 12
-40 25 16 10 11 12
-41 25 10 11 12 17
-42 25 10 11 12 18
-43 25 10 11 12 19
-44 26 3 20 21 22
-45 27 3 20 21 25
-46 28 3 20 21 26
-47 29 24 20 21 22
-48 30 24 20 21 25
-49 31 24 20 21 26
-50 32 20 21 22 23
-51 33 20 21 22 37
-52 34 20 21 26 27
-53 35 20 21 26 31
-54 35 20 21 26 32
-55 8 22 21 26 27
-56 9 22 21 26 31
-57 9 22 21 26 32
-58 10 25 21 22 23
-59 11 25 21 22 37
-60 12 25 21 26 27
-61 13 25 21 26 31
-62 13 25 21 26 32
-63 14 26 21 22 23
-64 15 26 21 22 37
-65 16 21 22 37 38
-66 17 21 22 37 41
-67 18 23 22 37 38
-68 19 23 22 37 41
-69 36 21 26 27 28
-70 21 21 26 27 33
-71 21 21 26 27 34
-72 37 31 26 27 28
-73 23 31 26 27 33
-74 23 31 26 27 34
-75 37 32 26 27 28
-76 23 32 26 27 33
-77 23 32 26 27 34
-78 38 26 27 28 29
-79 39 26 27 28 30
-80 40 33 27 28 29
-81 41 33 27 28 30
-82 40 34 27 28 29
-83 41 34 27 28 30
-84 42 27 28 30 35
-85 42 27 28 30 36
-86 19 29 28 30 35
-87 19 29 28 30 36
-88 26 22 37 38 39
-89 27 22 37 38 42
-90 43 22 37 38 43
-91 29 41 37 38 39
-92 30 41 37 38 42
-93 44 41 37 38 43
-94 32 37 38 39 40
-95 33 37 38 39 56
-96 45 37 38 43 44
-97 45 37 38 43 45
-98 46 37 38 43 47
-99 47 39 38 43 44
-100 47 39 38 43 45
-101 48 39 38 43 47
-102 10 42 38 39 40
-103 11 42 38 39 56
-104 49 42 38 43 44
-105 49 42 38 43 45
-106 50 42 38 43 47
-107 51 43 38 39 40
-108 52 43 38 39 56
-109 16 38 39 56 57
-110 17 38 39 56 60
-111 18 40 39 56 57
-112 19 40 39 56 60
-113 53 38 43 44 46
-114 54 38 43 44 48
-115 54 38 43 44 49
-116 54 38 43 45 50
-117 54 38 43 45 51
-118 54 38 43 45 52
-119 55 44 43 45 50
-120 55 44 43 45 51
-121 55 44 43 45 52
-122 56 45 43 44 46
-123 55 45 43 44 48
-124 55 45 43 44 49
-125 12 47 43 44 46
-126 13 47 43 44 48
-127 13 47 43 44 49
-128 13 47 43 45 50
-129 13 47 43 45 51
-130 13 47 43 45 52
-131 21 43 44 46 53
-132 21 43 44 46 54
-133 21 43 44 46 55
-134 23 48 44 46 53
-135 23 48 44 46 54
-136 23 48 44 46 55
-137 23 49 44 46 53
-138 23 49 44 46 54
-139 23 49 44 46 55
-140 26 39 56 57 58
-141 27 39 56 57 61
-142 28 39 56 57 62
-143 29 60 56 57 58
-144 30 60 56 57 61
-145 31 60 56 57 62
-146 32 56 57 58 59
-147 33 56 57 58 76
-148 57 56 57 62 63
-149 35 56 57 62 69
-150 35 56 57 62 70
-151 58 58 57 62 63
-152 9 58 57 62 69
-153 9 58 57 62 70
-154 10 61 57 58 59
-155 11 61 57 58 76
-156 59 61 57 62 63
-157 13 61 57 62 69
-158 13 61 57 62 70
-159 14 62 57 58 59
-160 15 62 57 58 76
-161 16 57 58 76 77
-162 17 57 58 76 80
-163 18 59 58 76 77
-164 19 59 58 76 80
-165 60 57 62 63 64
-166 60 57 62 63 65
-167 61 69 62 63 64
-168 61 69 62 63 65
-169 61 70 62 63 64
-170 61 70 62 63 65
-171 62 62 63 64 66
-172 63 62 63 64 71
-173 62 62 63 65 67
-174 63 62 63 65 72
-175 64 64 63 65 67
-176 65 64 63 65 72
-177 64 65 63 64 66
-178 65 65 63 64 71
-179 64 63 64 66 68
-180 65 63 64 66 73
-181 65 71 64 66 68
-182 66 71 64 66 73
-183 64 63 65 67 68
-184 65 63 65 67 74
-185 65 72 65 67 68
-186 66 72 65 67 74
-187 64 64 66 68 67
-188 65 64 66 68 75
-189 65 73 66 68 67
-190 66 73 66 68 75
-191 64 65 67 68 66
-192 65 65 67 68 75
-193 65 74 67 68 66
-194 66 74 67 68 75
-195 26 58 76 77 78
-196 27 58 76 77 81
-197 43 58 76 77 82
-198 29 80 76 77 78
-199 30 80 76 77 81
-200 44 80 76 77 82
-201 32 76 77 78 79
-202 33 76 77 78 92
-203 45 76 77 82 83
-204 45 76 77 82 84
-205 46 76 77 82 85
-206 47 78 77 82 83
-207 47 78 77 82 84
-208 48 78 77 82 85
-209 10 81 77 78 79
-210 11 81 77 78 92
-211 49 81 77 82 83
-212 49 81 77 82 84
-213 50 81 77 82 85
-214 51 82 77 78 79
-215 52 82 77 78 92
-216 16 77 78 92 93
-217 17 77 78 92 96
-218 18 79 78 92 93
-219 19 79 78 92 96
-220 54 77 82 83 86
-221 54 77 82 83 87
-222 54 77 82 83 88
-223 54 77 82 84 89
-224 54 77 82 84 90
-225 54 77 82 84 91
-226 55 83 82 84 89
-227 55 83 82 84 90
-228 55 83 82 84 91
-229 55 84 82 83 86
-230 55 84 82 83 87
-231 55 84 82 83 88
-232 13 85 82 83 86
-233 13 85 82 83 87
-234 13 85 82 83 88
-235 13 85 82 84 89
-236 13 85 82 84 90
-237 13 85 82 84 91
-238 26 78 92 93 94
-239 27 78 92 93 97
-240 28 78 92 93 98
-241 29 96 92 93 94
-242 30 96 92 93 97
-243 31 96 92 93 98
-244 32 92 93 94 95
-245 33 92 93 94 114
-246 34 92 93 98 99
-247 35 92 93 98 103
-248 35 92 93 98 104
-249 8 94 93 98 99
-250 9 94 93 98 103
-251 9 94 93 98 104
-252 10 97 93 94 95
-253 11 97 93 94 114
-254 12 97 93 98 99
-255 13 97 93 98 103
-256 13 97 93 98 104
-257 14 98 93 94 95
-258 15 98 93 94 114
-259 16 93 94 114 115
-260 17 93 94 114 118
-261 18 95 94 114 115
-262 19 95 94 114 118
-263 67 93 98 99 100
-264 21 93 98 99 105
-265 21 93 98 99 106
-266 68 103 98 99 100
-267 23 103 98 99 105
-268 23 103 98 99 106
-269 68 104 98 99 100
-270 23 104 98 99 105
-271 23 104 98 99 106
-272 69 98 99 100 101
-273 68 98 99 100 107
-274 68 98 99 100 108
-275 68 105 99 100 101
-276 23 105 99 100 107
-277 23 105 99 100 108
-278 68 106 99 100 101
-279 23 106 99 100 107
-280 23 106 99 100 108
-281 70 99 100 101 102
-282 68 99 100 101 109
-283 68 99 100 101 110
-284 71 107 100 101 102
-285 23 107 100 101 109
-286 23 107 100 101 110
-287 71 108 100 101 102
-288 23 108 100 101 109
-289 23 108 100 101 110
-290 72 100 101 102 111
-291 72 100 101 102 112
-292 72 100 101 102 113
-293 73 109 101 102 111
-294 73 109 101 102 112
-295 73 109 101 102 113
-296 73 110 101 102 111
-297 73 110 101 102 112
-298 73 110 101 102 113
-299 26 94 114 115 116
-300 27 94 114 115 119
-301 43 94 114 115 120
-302 29 118 114 115 116
-303 30 118 114 115 119
-304 44 118 114 115 120
-305 32 114 115 116 117
-306 33 114 115 116 128
-307 74 114 115 120 121
-308 45 114 115 120 122
-309 46 114 115 120 123
-310 75 116 115 120 121
-311 47 116 115 120 122
-312 48 116 115 120 123
-313 10 119 115 116 117
-314 11 119 115 116 128
-315 76 119 115 120 121
-316 49 119 115 120 122
-317 50 119 115 120 123
-318 51 120 115 116 117
-319 52 120 115 116 128
-320 16 115 116 128 129
-321 17 115 116 128 132
-322 18 117 116 128 129
-323 19 117 116 128 132
-324 77 115 120 121 124
-325 54 115 120 122 125
-326 54 115 120 122 126
-327 54 115 120 122 127
-328 78 121 120 122 125
-329 78 121 120 122 126
-330 78 121 120 122 127
-331 79 122 120 121 124
-332 80 123 120 121 124
-333 13 123 120 122 125
-334 13 123 120 122 126
-335 13 123 120 122 127
-336 26 116 128 129 130
-337 27 116 128 129 133
-338 28 116 128 129 134
-339 29 132 128 129 130
-340 30 132 128 129 133
-341 31 132 128 129 134
-342 32 128 129 130 131
-343 33 128 129 130 147
-344 81 128 129 134 135
-345 35 128 129 134 138
-346 35 128 129 134 139
-347 82 130 129 134 135
-348 9 130 129 134 138
-349 9 130 129 134 139
-350 10 133 129 130 131
-351 11 133 129 130 147
-352 83 133 129 134 135
-353 13 133 129 134 138
-354 13 133 129 134 139
-355 14 134 129 130 131
-356 15 134 129 130 147
-357 16 129 130 147 148
-358 17 129 130 147 151
-359 18 131 130 147 148
-360 19 131 130 147 151
-361 84 129 134 135 136
-362 84 129 134 135 137
-363 83 129 134 135 140
-364 55 138 134 135 136
-365 55 138 134 135 137
-366 13 138 134 135 140
-367 55 139 134 135 136
-368 55 139 134 135 137
-369 13 139 134 135 140
-370 55 134 135 136 141
-371 55 134 135 136 142
-372 55 134 135 136 143
-373 55 134 135 137 144
-374 55 134 135 137 145
-375 55 134 135 137 146
-376 55 136 135 137 144
-377 55 136 135 137 145
-378 55 136 135 137 146
-379 55 137 135 136 141
-380 55 137 135 136 142
-381 55 137 135 136 143
-382 13 140 135 136 141
-383 13 140 135 136 142
-384 13 140 135 136 143
-385 13 140 135 137 144
-386 13 140 135 137 145
-387 13 140 135 137 146
-388 26 130 147 148 149
-389 27 130 147 148 152
-390 43 130 147 148 153
-391 29 151 147 148 149
-392 30 151 147 148 152
-393 44 151 147 148 153
-394 32 147 148 149 150
-395 33 147 148 149 161
-396 74 147 148 153 154
-397 45 147 148 153 155
-398 46 147 148 153 156
-399 75 149 148 153 154
-400 47 149 148 153 155
-401 48 149 148 153 156
-402 10 152 148 149 150
-403 11 152 148 149 161
-404 76 152 148 153 154
-405 49 152 148 153 155
-406 50 152 148 153 156
-407 51 153 148 149 150
-408 52 153 148 149 161
-409 85 148 149 161 162
-410 17 148 149 161 165
-411 86 150 149 161 162
-412 19 150 149 161 165
-413 77 148 153 154 157
-414 54 148 153 155 158
-415 54 148 153 155 159
-416 54 148 153 155 160
-417 78 154 153 155 158
-418 78 154 153 155 159
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-593 5 1133 1132 1118 1136
-594 6 1136 1132 1118 1133
-595 1 1133 1134 1135 1151
-596 2 1135 1134 1133 1151
-597 3 1151 1134 1133 1135
-598 4 1134 1151 1152 1155
-599 5 1152 1151 1134 1155
-600 6 1155 1151 1134 1152
-601 1 1152 1153 1154 1175
-602 2 1154 1153 1152 1175
-603 3 1175 1153 1152 1154
-604 19 1159 1160 1161 1170
-605 20 1161 1160 1159 1170
-606 21 1170 1160 1159 1161
-607 22 1160 1161 1162 1163
-608 22 1162 1161 1160 1163
-609 22 1163 1161 1160 1162
-610 20 1161 1162 1171 1172
-611 21 1171 1162 1161 1172
-612 21 1172 1162 1161 1171
-613 20 1161 1163 1173 1174
-614 21 1173 1163 1161 1174
-615 21 1174 1163 1161 1173
-616 4 1153 1175 1176 1179
-617 5 1176 1175 1153 1179
-618 6 1179 1175 1153 1176
-619 1 1176 1177 1178 1194
-620 2 1178 1177 1176 1194
-621 3 1194 1177 1176 1178
-622 4 1177 1194 1195 1198
-623 5 1195 1194 1177 1198
-624 6 1198 1194 1177 1195
-625 1 1195 1196 1197 1218
-626 2 1197 1196 1195 1218
-627 3 1218 1196 1195 1197
-628 19 1202 1203 1204 1213
-629 20 1204 1203 1202 1213
-630 21 1213 1203 1202 1204
-631 22 1203 1204 1205 1206
-632 22 1205 1204 1203 1206
-633 22 1206 1204 1203 1205
-634 20 1204 1205 1214 1215
-635 21 1214 1205 1204 1215
-636 21 1215 1205 1204 1214
-637 20 1204 1206 1216 1217
-638 21 1216 1206 1204 1217
-639 21 1217 1206 1204 1216
-640 4 1196 1218 1219 1222
-641 11 1219 1218 1196 1222
-642 6 1222 1218 1196 1219
-643 12 1219 1220 1221 1225
-644 2 1221 1220 1219 1225
-645 3 1225 1220 1219 1221
-646 4 1220 1225 1226 1229
-647 11 1226 1225 1220 1229
-648 6 1229 1225 1220 1226
-649 33 1226 1227 1228 1232
-650 14 1228 1227 1226 1232
-651 14 1232 1227 1226 1228
-
-Bond Coeffs
-
-1 1.448 381.3 -972.315 1446.3185625
-2 1.015 461.9 -1177.845 1752.0444375
-3 1.509 345.0 -879.75 1308.628125
-4 1.112 341.0 -869.55 1293.455625
-5 1.525 323.0 -823.65 1225.179375
-6 1.2255 662.0 -1688.1 2511.04875
-7 1.345 482.0 -1229.1 1828.28625
-8 1.525 323.0 -823.65 1225.179375
-9 1.112 341.0 -869.55 1293.455625
-10 1.805 215.8 -550.29 818.556375
-11 1.437 375.0 -956.25 1422.421875
-12 1.028 487.0 -1241.85 1847.251875
-13 1.509 345.0 -879.75 1308.628125
-14 1.525 323.0 -823.65 1225.179375
-15 1.499 453.2 -1155.66 1719.04425
-16 1.3887 471.9 -1203.345 1789.9756875
-17 1.1 370.5 -944.775 1405.3528125
-18 1.448 381.3 -972.315 1446.3185625
-19 1.015 461.9 -1177.845 1752.0444375
-20 1.413 410.0 -1045.5 1555.18125
-21 0.947 548.9 -1399.695 2082.0463125
-22 1.437 375.0 -956.25 1422.421875
-23 1.509 345.0 -879.75 1308.628125
-24 1.112 341.0 -869.55 1293.455625
-25 1.509 345.0 -879.75 1308.628125
-26 1.2553 705.0 -1797.75 2674.153125
-27 1.345 482.0 -1229.1 1828.28625
-28 1.437 375.0 -956.25 1422.421875
-29 1.437 375.0 -956.25 1422.421875
-30 1.525 323.0 -823.65 1225.179375
-31 1.5247 323.0 -823.65 1225.179375
-32 1.112 341.0 -869.55 1293.455625
-33 1.112 341.0 -869.55 1293.455625
-34 1.413 410.0 -1045.5 1555.18125
-35 1.446 374.8 -955.74 1421.66325
-36 1.325 491.4 -1253.07 1863.941625
-37 1.028 487.0 -1241.85 1847.251875
-38 1.355 431.6 -1100.58 1637.11275
-39 0.947 548.9 -1399.695 2082.0463125
-40 1.493 453.2 -1155.66 1719.04425
-41 1.373 653.9 -1667.445 2480.3244375
-42 1.371 539.6 -1375.98 2046.77025
-43 1.352 653.9 -1667.445 2480.3244375
-44 1.03 467.6 -1192.38 1773.66525
-45 1.081 370.5 -944.775 1405.3528125
-46 1.081 370.5 -944.775 1405.3528125
-47 1.509 345.0 -879.75 1308.628125
-48 0.9572 556.85 -1419.9675 2112.20165625
-49 -7.6 1.5537 0.0 0.0
-
-Angle Coeffs
-
-1 0 108.5 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
-2 0 105.4 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
-3 0 110.7 75.2 -60.3209966714 13.8245541012 -9.90110754559 17.8291669244
-4 0 109.3 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
-5 0 110.7 75.2 -60.3209966714 13.8245541012 -9.90110754559 17.8291669244
-6 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
-7 0 110.6 58.0 -46.5241729646 10.6625550248 -7.63649252187 13.7512191704
-8 0 112.8 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-9 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
-10 1 113.4 70.0 -56.1498639228 12.868600892 -9.21645649191 16.5962989988
-11 1 124.2 77.0 -61.7648503151 14.1554609813 -10.1381021411 18.2559288987
-12 0 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-13 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-14 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-15 0 107.8 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
-16 0 110.1 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
-17 0 110.8 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
-18 0 95.9 60.4 -48.4493111563 11.1037641983 -7.95248531587 14.3202351361
-19 0 108.0 53.2 -42.6738965813 9.78013667795 -7.00450693385 12.6131872391
-20 1 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
-21 1 121.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
-22 1 117.0 32.0 -25.6685092219 5.88278897922 -4.21323725344 7.5868795423
-23 0 109.6 61.0 -48.9305957042 11.2140664916 -8.03148351438 14.4624891275
-24 0 111.0 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
-25 0 111.3 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-26 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
-27 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
-28 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
-29 1 113.4 70.0 -56.1498639228 12.868600892 -9.21645649191 16.5962989988
-30 1 123.0 29.5 -23.6631569389 5.42319609022 -3.88407809302 6.99415457806
-31 0 111.3 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-32 0 110.6 58.0 -46.5241729646 10.6625550248 -7.63649252187 13.7512191704
-33 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-34 0 110.2 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-35 0 110.2 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-36 0 110.6 38.9 -31.2032815228 7.15126535287 -5.12171653622 9.22280044361
-37 0 109.3 39.6 -31.7647801621 7.27995136179 -5.21388110114 9.3887634336
-38 1 122.3 33.8 -27.1123628656 6.2136958593 -4.45023184895 8.01364151656
-39 1 121.7 54.7 -43.8771079511 10.0558924114 -7.2020024301 12.9688222176
-40 1 120.0 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
-41 0 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-42 0 109.5 56.1 -45.0001052296 10.3132644292 -7.38633155994 13.3007481976
-43 0 109.3 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
-44 0 110.9 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
-45 0 107.0 43.5 -34.8931297235 7.99691626863 -5.7273693914 10.3134143778
-46 0 107.5 59.7 -47.887812517 10.9750781894 -7.86032075095 14.1542721461
-47 0 107.5 59.7 -47.887812517 10.9750781894 -7.86032075095 14.1542721461
-48 0 110.0 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
-49 0 106.8 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-50 0 111.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-51 1 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
-52 1 117.0 32.0 -25.6685092219 5.88278897922 -4.21323725344 7.5868795423
-53 0 109.8 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
-54 0 111.0 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
-55 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
-56 0 107.6 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
-57 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
-58 1 113.4 70.0 -56.1498639228 12.868600892 -9.21645649191 16.5962989988
-59 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
-60 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
-61 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
-62 1 134.0 57.6 -46.2033165993 10.5890201626 -7.5838270562 13.6563831761
-63 1 113.4 70.0 -56.1498639228 12.868600892 -9.21645649191 16.5962989988
-64 1 124.2 77.0 -61.7648503151 14.1554609813 -10.1381021411 18.2559288987
-65 1 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
-66 1 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
-67 1 112.5 54.7 -43.8771079511 10.0558924114 -7.2020024301 12.9688222176
-68 0 109.6 61.0 -48.9305957042 11.2140664916 -8.03148351438 14.4624891275
-69 0 111.0 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
-70 0 104.0 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-71 0 110.6 58.0 -46.5241729646 10.6625550248 -7.63649252187 13.7512191704
-72 0 112.8 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-73 0 104.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-74 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-75 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-76 0 107.8 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
-77 0 104.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
-78 0 104.0 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-79 0 111.0 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
-80 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
-81 0 107.8 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
-82 0 107.5 59.7 -47.887812517 10.9750781894 -7.86032075095 14.1542721461
-83 0 108.9 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
-84 0 106.8 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
-85 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
-86 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
-87 0 109.5 56.1 -45.0001052296 10.3132644292 -7.38633155994 13.3007481976
-88 0 111.0 54.6 -43.7968938598 10.0375086958 -7.18883606369 12.9451132191
-89 1 120.4 52.5 -42.1123979421 9.65145066903 -6.91234236893 12.4472242491
-90 1 122.4 13.7 -10.9893305106 2.51856903173 -1.80379219913 3.24813280405
-91 1 120.5 41.7 -33.4492760797 7.66600938855 -5.49037479589 9.88665240356
-92 1 120.0 28.8 -23.1016582997 5.2945100813 -3.7919135281 6.82819158807
-93 1 120.0 29.5 -23.6631569389 5.42319609022 -3.88407809302 6.99415457806
-94 1 120.0 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
-95 0 109.0 25.9 -20.7754496514 4.76138233006 -3.41008890201 6.14063062955
-96 0 112.7 38.8 -31.1230674315 7.13288163731 -5.1085501698 9.19909144504
-97 0 109.5 39.6 -31.7647801621 7.27995136179 -5.21388110114 9.3887634336
-98 1 122.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
-99 1 131.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
-100 1 104.7 47.5 -38.1016933762 8.73226489103 -6.25402404808 11.2617743206
-101 1 110.8 86.3 -69.2247608077 15.8651465283 -11.3625742179 20.4608657656
-102 1 125.5 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
-103 1 125.5 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
-104 1 128.0 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
-105 1 122.5 38.1 -30.5615687923 7.00419562839 -5.01638560488 9.03312845505
-106 1 110.3 28.8 -23.1016582997 5.2945100813 -3.7919135281 6.82819158807
-107 1 122.5 38.1 -30.5615687923 7.00419562839 -5.01638560488 9.03312845505
-108 0 109.6 61.0 -48.9305957042 11.2140664916 -8.03148351438 14.4624891275
-109 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
-110 1 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
-111 0 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
-
-Dihedral Coeffs
-
-1 3 0.6195 1 0.0 -0.2025 2 180.0 0.0175 3 0.0
-2 3 0.0 1 0.0 -0.0405 2 180.0 0.185 3 0.0
-3 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-4 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-5 3 -0.1985 1 0.0 1.098 2 180.0 -0.1855 3 0.0
-6 3 0.061 1 0.0 0.0455 2 180.0 0.012 3 0.0
-7 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
-8 3 1.2615 1 0.0 0.4655 2 180.0 -0.205 3 0.0
-9 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
-10 3 0.0 1 0.0 0.0 2 180.0 0.1175 3 0.0
-11 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
-12 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-13 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
-14 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-15 3 0.2235 1 0.0 0.8535 2 180.0 -0.671 3 0.0
-16 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
-17 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
-18 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
-19 3 0.0 1 0.0 0.5 2 180.0 -0.275 3 0.0
-20 3 0.125 1 0.0 0.08 2 180.0 -0.9025 3 0.0
-21 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-22 3 0.0 1 0.0 0.0 2 180.0 0.2375 3 0.0
-23 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
-24 3 -0.5305 1 0.0 0.066 2 180.0 0.165 3 0.0
-25 3 0.0 1 0.0 0.0 2 180.0 0.33 3 0.0
-26 3 0.397 1 0.0 -0.3195 2 180.0 0.36 3 0.0
-27 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
-28 3 0.9995 1 0.0 0.0105 2 180.0 0.0 3 0.0
-29 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-30 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-31 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-32 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-33 3 -0.844 1 0.0 2.1245 2 180.0 0.0 3 0.0
-34 3 0.185 1 0.0 0.297 2 180.0 -0.113 3 0.0
-35 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
-36 3 -0.1285 1 0.0 -0.11 2 180.0 0.0 3 0.0
-37 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
-38 3 0.227 1 0.0 0.04 2 180.0 -0.155 3 0.0
-39 3 -0.2375 1 0.0 0.3875 2 180.0 0.021 3 0.0
-40 3 -0.077 1 0.0 0.022 2 180.0 -0.043 3 0.0
-41 3 0.0 1 0.0 0.0 2 180.0 0.115 3 0.0
-42 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
-43 3 0.9995 1 0.0 0.0105 2 180.0 0.0 3 0.0
-44 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-45 3 0.387 1 0.0 -0.843 2 180.0 0.0 3 0.0
-46 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
-47 3 0.6715 1 0.0 0.0675 2 180.0 0.0 3 0.0
-48 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
-49 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-50 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
-51 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-52 3 0.2235 1 0.0 0.8535 2 180.0 -0.671 3 0.0
-53 3 0.428 1 0.0 0.4205 2 180.0 -0.187 3 0.0
-54 3 0.0 1 0.0 0.0 2 180.0 0.0455 3 0.0
-55 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-56 3 -0.3155 1 0.0 0.5335 2 180.0 -0.3515 3 0.0
-57 3 -1.142 1 0.0 0.67 2 180.0 0.0 3 0.0
-58 3 -1.6145 1 0.0 0.294 2 180.0 0.0 3 0.0
-59 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
-60 3 -0.2475 1 0.0 0.36 2 180.0 -0.242 3 0.0
-61 3 0.0 1 0.0 0.0 2 180.0 -0.045 3 0.0
-62 3 -0.305 1 0.0 2.106 2 180.0 0.0 3 0.0
-63 3 0.0 1 0.0 2.052 2 180.0 0.0 3 0.0
-64 3 -0.335 1 0.0 2.002 2 180.0 0.0 3 0.0
-65 3 0.275 1 0.0 2.267 2 180.0 -0.275 3 0.0
-66 3 0.0 1 0.0 2.036 2 180.0 0.0 3 0.0
-67 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
-68 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-69 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
-70 3 0.0 1 0.0 0.032 2 180.0 0.3025 3 0.0
-71 3 0.0 1 0.0 0.0 2 180.0 0.187 3 0.0
-72 3 0.0 1 0.0 0.0 2 180.0 -0.055 3 0.0
-73 3 0.0 1 0.0 -0.0405 2 180.0 0.185 3 0.0
-74 3 -0.547 1 0.0 0.3105 2 180.0 0.009 3 0.0
-75 3 -0.269 1 0.0 0.3515 2 180.0 -0.083 3 0.0
-76 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-77 3 -0.686 1 0.0 0.116 2 180.0 0.2 3 0.0
-78 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-79 3 -0.686 1 0.0 0.116 2 180.0 0.2 3 0.0
-80 3 0.0 1 0.0 0.0 2 180.0 0.133 3 0.0
-81 3 -0.4495 1 0.0 0.539 2 180.0 -0.1705 3 0.0
-82 3 0.574 1 0.0 -0.1445 2 180.0 -0.2785 3 0.0
-83 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-84 3 -0.3155 1 0.0 0.5335 2 180.0 -0.3515 3 0.0
-85 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
-86 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
-87 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-88 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
-89 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-90 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-91 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-92 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-93 3 0.0 1 0.0 0.0 2 180.0 0.1175 3 0.0
-94 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
-95 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
-96 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
-97 3 -2.1285 1 0.0 -0.11 2 180.0 0.0 3 0.0
-98 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
-99 3 0.0 1 0.0 0.05 2 180.0 0.0 3 0.0
-100 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-101 3 -0.902 1 0.0 1.806 2 180.0 -0.098 3 0.0
-102 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
-103 3 0.1775 1 0.0 0.739 2 180.0 -0.448 3 0.0
-104 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
-105 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
-106 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
-107 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
-108 3 -0.12 1 0.0 -1.543 2 180.0 -0.9145 3 0.0
-109 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
-110 3 1.5445 1 0.0 2.688 2 180.0 -0.9145 3 0.0
-111 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
-112 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
-113 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
-114 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
-115 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-116 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
-117 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
-118 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-119 3 -1.059 1 0.0 0.5865 2 180.0 0.0 3 0.0
-120 3 -0.1005 1 0.0 0.3435 2 180.0 0.0 3 0.0
-121 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
-122 3 -0.464 1 0.0 0.5135 2 180.0 0.0 3 0.0
-123 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
-124 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-125 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
-126 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-127 3 1.1125 1 0.0 -0.626 2 180.0 -0.5335 3 0.0
-128 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
-129 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-130 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-131 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
-132 3 -0.1005 1 0.0 0.3435 2 180.0 0.0 3 0.0
-133 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-134 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
-135 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
-136 3 0.096 1 0.0 -0.0575 2 180.0 -0.1545 3 0.0
-137 3 -0.832 1 0.0 -0.2655 2 180.0 0.0 3 0.0
-138 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
-139 3 0.635 1 0.0 -0.5115 2 180.0 -0.3635 3 0.0
-140 3 0.0 1 0.0 0.0 2 180.0 0.137 3 0.0
-141 3 0.0825 1 0.0 0.7 2 180.0 0.0 3 0.0
-142 3 -0.589 1 0.0 0.5275 2 180.0 0.0 3 0.0
-143 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
-144 3 0.0 1 0.0 0.5195 2 180.0 0.0 3 0.0
-145 3 -0.254 1 0.0 -0.1065 2 180.0 -0.1685 3 0.0
-146 3 -1.5315 1 0.0 -0.476 2 180.0 0.199 3 0.0
-147 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
-148 3 0.5455 1 0.0 0.224 2 180.0 0.298 3 0.0
-149 3 0.1405 1 0.0 0.332 2 180.0 -0.4235 3 0.0
-150 3 0.1775 1 0.0 0.739 2 180.0 -0.448 3 0.0
-151 3 -1.059 1 0.0 0.5865 2 180.0 0.0 3 0.0
-152 3 1.1125 1 0.0 -0.626 2 180.0 -0.5335 3 0.0
-153 3 -0.2675 1 0.0 -0.055 2 180.0 -0.0365 3 0.0
-154 3 0.0 1 0.0 0.0 2 180.0 0.187 3 0.0
-155 3 0.491 1 0.0 0.497 2 180.0 0.085 3 0.0
-156 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-157 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
-158 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-159 3 0.0 1 0.0 2.25 2 180.0 0.0 3 0.0
-160 3 0.0 1 0.0 2.0 2 180.0 0.0 3 0.0
-161 3 0.0 1 0.0 2.235 2 180.0 0.0 3 0.0
-162 3 0.0 1 0.0 2.235 2 180.0 0.0 3 0.0
-163 3 0.0 1 0.0 1.0405 2 180.0 0.0 3 0.0
-164 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
-165 3 0.0695 1 0.0 -0.407 2 180.0 0.0 3 0.0
-166 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
-167 3 -0.9105 1 0.0 -1.2185 2 180.0 1.0295 3 0.0
-168 3 0.547 1 0.0 -0.08 2 180.0 0.2515 3 0.0
-169 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
-170 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
-171 3 0.0 1 0.0 2.106 2 180.0 0.0 3 0.0
-172 3 0.0 1 0.0 2.052 2 180.0 0.0 3 0.0
-173 3 0.0 1 0.0 2.106 2 180.0 0.0 3 0.0
-174 3 0.0 1 0.0 2.051 2 180.0 0.0 3 0.0
-175 3 0.45 1 0.0 4.0 2 180.0 0.0 3 0.0
-176 3 0.3775 1 0.0 1.5 2 180.0 0.0 3 0.0
-177 3 0.0 1 0.0 3.0 2 180.0 0.0 3 0.0
-178 3 -1.575 1 0.0 1.5 2 180.0 0.0 3 0.0
-179 3 0.0 1 0.0 4.0 2 180.0 0.0 3 0.0
-180 3 0.0 1 0.0 1.5 2 180.0 0.0 3 0.0
-181 3 -1.372 1 0.0 1.5 2 180.0 0.0 3 0.0
-182 3 -0.265 1 0.0 1.5 2 180.0 0.0 3 0.0
-183 3 0.0 1 0.0 1.5 2 180.0 0.0 3 0.0
-184 3 -0.265 1 0.0 1.5 2 180.0 0.0 3 0.0
-185 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
-186 3 -0.428 1 0.0 0.024 2 180.0 -0.921 3 0.0
-187 3 0.0 1 0.0 4.0 2 180.0 0.0 3 0.0
-188 3 -0.0295 1 0.0 0.95 2 180.0 -0.0225 3 0.0
-189 3 -0.077 1 0.0 0.022 2 180.0 -0.043 3 0.0
-
-Improper Coeffs
-
-1 49.6
-2 54.0
-3 107.9
-4 70.5
-5 41.7
-6 12.9
-7 20.9
-8 14.4
-9 14.4
-10 15.1
-11 41.7
-12 49.6
-13 121.6
-14 118.7
-15 49.6
-16 14.4
-17 14.4
-18 14.4
-19 0.7
-20 3.6
-21 12.9
-22 1.4
-23 14.4
-24 14.4
-25 14.4
-26 14.4
-27 15.1
-28 15.1
-29 12.9
-30 14.4
-31 14.4
-32 14.4
-33 121.6
-
-BondAngle Coeffs
-
-1 4.3 4.3 1.448 1.015
-2 0.0 0.0 0.0 0.0
-3 18.7 18.7 1.509 1.448
-4 11.5 11.5 1.112 1.448
-5 18.7 18.7 1.525 1.448
-6 11.5 11.5 1.509 1.112
-7 18.7 18.7 1.509 1.525
-8 11.5 11.5 1.112 1.525
-9 18.7 18.7 1.2255 1.509
-10 18.7 18.7 1.345 1.509
-11 18.7 18.7 1.345 1.2255
-12 18.7 18.7 1.525 1.525
-13 11.5 11.5 1.525 1.112
-14 11.5 11.5 1.525 1.112
-15 0.0 0.0 0.0 0.0
-16 18.7 18.7 1.525 1.805
-17 11.5 11.5 1.112 1.805
-18 -5.75 -5.75 1.805 1.805
-19 11.5 11.5 1.112 1.805
-20 7.2 7.2 1.345 1.437
-21 4.3 4.3 1.345 1.028
-22 4.3 4.3 1.028 1.437
-23 18.7 18.7 1.437 1.509
-24 11.5 11.5 1.437 1.112
-25 18.7 18.7 1.437 1.525
-26 18.7 18.7 1.509 1.525
-27 11.5 11.5 1.509 1.112
-28 18.7 18.7 1.2255 1.509
-29 18.7 18.7 1.345 1.509
-30 0.0 0.0 0.0 0.0
-31 18.7 18.7 1.437 1.525
-32 18.7 18.7 1.509 1.525
-33 11.5 11.5 1.112 1.525
-34 18.7 18.7 1.525 1.525
-35 18.7 18.7 1.525 1.525
-36 18.7 18.7 1.525 1.499
-37 11.5 11.5 1.112 1.499
-38 18.7 18.7 1.499 1.3887
-39 18.7 18.7 1.3887 1.3887
-40 11.5 11.5 1.3887 1.1
-41 18.7 18.7 1.525 1.525
-42 18.7 18.7 1.525 1.448
-43 11.5 11.5 1.112 1.448
-44 4.3 4.3 1.448 1.015
-45 0.0 0.0 0.0 0.0
-46 18.7 18.7 1.525 1.413
-47 18.7 18.7 1.525 1.413
-48 11.5 11.5 1.112 1.413
-49 12.95 12.95 1.413 0.947
-50 18.7 18.7 1.525 1.525
-51 7.2 7.2 1.437 1.345
-52 4.3 4.3 1.437 1.028
-53 18.7 18.7 1.437 1.509
-54 11.5 11.5 1.437 1.112
-55 11.5 11.5 1.509 1.112
-56 0.0 0.0 0.0 0.0
-57 18.7 18.7 1.509 1.2255
-58 18.7 18.7 1.345 1.509
-59 18.7 18.7 1.525 1.509
-60 11.5 11.5 1.112 1.509
-61 18.7 18.7 1.509 1.2553
-62 18.7 18.7 1.2553 1.2553
-63 18.7 18.7 1.509 1.345
-64 18.7 18.7 1.2255 1.345
-65 7.2 7.2 1.345 1.437
-66 7.2 7.2 1.345 1.437
-67 7.2 7.2 1.437 1.437
-68 18.7 18.7 1.509 1.437
-69 11.5 11.5 1.112 1.437
-70 18.7 18.7 1.437 1.525
-71 18.7 18.7 1.509 1.525
-72 11.5 11.5 1.112 1.525
-73 18.7 18.7 1.525 1.5247
-74 11.5 11.5 1.525 1.112
-75 11.5 11.5 1.112 1.5247
-76 0.0 0.0 0.0 0.0
-77 18.7 18.7 1.5247 1.5247
-78 18.7 18.7 1.437 1.5247
-79 11.5 11.5 1.112 1.437
-80 11.5 11.5 1.112 1.5247
-81 0.0 0.0 0.0 0.0
-82 18.7 18.7 1.525 1.413
-83 11.5 11.5 1.112 1.413
-84 12.95 12.95 1.413 0.947
-85 18.7 18.7 1.525 1.509
-86 18.7 18.7 1.509 1.525
-87 18.7 18.7 1.446 1.525
-88 11.5 11.5 1.446 1.112
-89 7.2 7.2 1.446 1.325
-90 4.3 4.3 1.446 1.028
-91 4.3 4.3 1.028 1.325
-92 18.7 18.7 1.325 1.325
-93 0.0 0.0 0.0 0.0
-94 18.7 18.7 1.3887 1.355
-95 12.95 12.95 1.355 0.947
-96 18.7 18.7 1.525 1.493
-97 11.5 11.5 1.112 1.493
-98 18.7 18.7 1.493 1.373
-99 18.7 18.7 1.493 1.371
-100 18.7 18.7 1.373 1.371
-101 14.4 14.4 1.373 1.352
-102 4.3 4.3 1.03 1.373
-103 4.3 4.3 1.03 1.352
-104 11.5 11.5 1.371 1.081
-105 11.5 11.5 1.373 1.081
-106 18.7 18.7 1.352 1.352
-107 11.5 11.5 1.352 1.081
-108 18.7 18.7 1.437 1.509
-109 11.5 11.5 1.112 1.509
-110 18.7 18.7 1.509 1.2553
-111 0.0 0.0 0.0 0.0

From 30f62cae090902224513e390eb5e7c76d94b4a32 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 8 Mar 2022 13:41:16 -0700
Subject: [PATCH 078/585] energy/virial tallying for UB bonds

---
 src/AMOEBA/angle_amoeba.cpp |  5 +--
 src/angle.cpp               | 88 +++++++++++++++++++++++++++++++++++++
 src/angle.h                 |  1 +
 3 files changed, 90 insertions(+), 4 deletions(-)

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 5936ff03b4..943024b965 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -574,10 +574,7 @@ void AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag)
     f[i2][2] -= delz*fbond;
   }
 
-  // NOTE: there is no force on i2 for UB
-
-  //if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,ebond,f1,f3,
-  //                     delx1,dely1,delz1,delx2,dely2,delz2);
+  if (evflag) ev_tally2(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/angle.cpp b/src/angle.cpp
index b3b8066a03..4a67d0b202 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -179,6 +179,7 @@ void Angle::ev_setup(int eflag, int vflag, int alloc)
 /* ----------------------------------------------------------------------
    tally energy and virial into global and per-atom accumulators
    virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3
+   called by standard 3-body angles
 ------------------------------------------------------------------------- */
 
 void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
@@ -341,6 +342,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
 /* ----------------------------------------------------------------------
    tally energy and virial into global and per-atom accumulators
    virial = r1F1 + r2F2 + r3F3 + r4F4
+   called by AngleAmoeba for its 4-body angle term
 ------------------------------------------------------------------------- */
 
 void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
@@ -437,6 +439,92 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
   }
 }
 
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   called by AngleAmoeba for its 2-body Urey-Bradley H-H bond term
+   identical to Bond:ev_tally()
+------------------------------------------------------------------------- */
+
+void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond,
+                      double ebond, double fbond,
+                      double delx, double dely, double delz)
+{
+  double ebondhalf,v[6];
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) energy += ebond;
+      else {
+        ebondhalf = 0.5*ebond;
+        if (i < nlocal) energy += ebondhalf;
+        if (j < nlocal) energy += ebondhalf;
+      }
+    }
+    if (eflag_atom) {
+      ebondhalf = 0.5*ebond;
+      if (newton_bond || i < nlocal) eatom[i] += ebondhalf;
+      if (newton_bond || j < nlocal) eatom[j] += ebondhalf;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx*delx*fbond;
+    v[1] = dely*dely*fbond;
+    v[2] = delz*delz*fbond;
+    v[3] = delx*dely*fbond;
+    v[4] = delx*delz*fbond;
+    v[5] = dely*delz*fbond;
+
+    if (vflag_global) {
+      if (newton_bond) {
+        virial[0] += v[0];
+        virial[1] += v[1];
+        virial[2] += v[2];
+        virial[3] += v[3];
+        virial[4] += v[4];
+        virial[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          virial[0] += 0.5*v[0];
+          virial[1] += 0.5*v[1];
+          virial[2] += 0.5*v[2];
+          virial[3] += 0.5*v[3];
+          virial[4] += 0.5*v[4];
+          virial[5] += 0.5*v[5];
+        }
+        if (j < nlocal) {
+          virial[0] += 0.5*v[0];
+          virial[1] += 0.5*v[1];
+          virial[2] += 0.5*v[2];
+          virial[3] += 0.5*v[3];
+          virial[4] += 0.5*v[4];
+          virial[5] += 0.5*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        vatom[i][0] += 0.5*v[0];
+        vatom[i][1] += 0.5*v[1];
+        vatom[i][2] += 0.5*v[2];
+        vatom[i][3] += 0.5*v[3];
+        vatom[i][4] += 0.5*v[4];
+        vatom[i][5] += 0.5*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        vatom[j][0] += 0.5*v[0];
+        vatom[j][1] += 0.5*v[1];
+        vatom[j][2] += 0.5*v[2];
+        vatom[j][3] += 0.5*v[3];
+        vatom[j][4] += 0.5*v[4];
+        vatom[j][5] += 0.5*v[5];
+      }
+    }
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 double Angle::memory_usage()
diff --git a/src/angle.h b/src/angle.h
index 434986e042..001ee2d2bc 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -78,6 +78,7 @@ class Angle : protected Pointers {
   void ev_tally(int, int, int, int, int, double, double *, double *, double, double, double, double,
                 double, double);
   void ev_tally4(int, int, int, int, int, int, double, double *, double *, double *, double *);
+  void ev_tally2(int, int, int, int, double, double, double, double, double);
 };
 
 }    // namespace LAMMPS_NS

From 095ddbd370e62d25e21f24fc8c464f7c4a91ce92 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 8 Mar 2022 13:49:47 -0700
Subject: [PATCH 079/585] debugging

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

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 943024b965..9e29f1eee8 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -103,6 +103,8 @@ void AngleAmoeba::compute(int eflag, int vflag)
 
   ev_init(eflag,vflag);
 
+  int ubn = 0;
+
   for (n = 0; n < nanglelist; n++) {
     i1 = anglelist[n][0];
     i2 = anglelist[n][1];
@@ -128,8 +130,13 @@ void AngleAmoeba::compute(int eflag, int vflag)
 
     uflag = ubflag[type];
 
-    if (uflag) tinker_urey_bradley(i1,i3,type,eflag);
+    if (uflag) {
+      ubn++;
+      tinker_urey_bradley(i1,i3,type,eflag);
+    }
   }
+
+  printf("UB N %d\n",ubn);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -655,20 +662,22 @@ void AngleAmoeba::coeff(int narg, char **arg)
     }
 
   } else { 
-    if (narg != 8) error->all(FLERR,"Incorrect args for angle coefficients");
+    if (narg != 9) error->all(FLERR,"Incorrect args for angle coefficients");
 
     int pflag_one = utils::inumeric(FLERR,arg[1],false,lmp);
-    double theta0_one = utils::numeric(FLERR,arg[2],false,lmp);
-    double k2_one = utils::numeric(FLERR,arg[3],false,lmp);
-    double k3_one = utils::numeric(FLERR,arg[4],false,lmp);
-    double k4_one = utils::numeric(FLERR,arg[5],false,lmp);
-    double k5_one = utils::numeric(FLERR,arg[6],false,lmp);
-    double k6_one = utils::numeric(FLERR,arg[7],false,lmp);
+    int ubflag_one = utils::inumeric(FLERR,arg[2],false,lmp);
+    double theta0_one = utils::numeric(FLERR,arg[3],false,lmp);
+    double k2_one = utils::numeric(FLERR,arg[4],false,lmp);
+    double k3_one = utils::numeric(FLERR,arg[5],false,lmp);
+    double k4_one = utils::numeric(FLERR,arg[6],false,lmp);
+    double k5_one = utils::numeric(FLERR,arg[7],false,lmp);
+    double k6_one = utils::numeric(FLERR,arg[8],false,lmp);
 
     // convert theta0 from degrees to radians
   
     for (int i = ilo; i <= ihi; i++) {
       pflag[i] = pflag_one;
+      ubflag[i] = ubflag_one;
       theta0[i] = theta0_one/180.0 * MY_PI;
       k2[i] = k2_one;
       k3[i] = k3_one;

From 844ea0ab8e96b317ce86f5c9e57d99b4983e27ef Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 8 Mar 2022 15:37:16 -0700
Subject: [PATCH 080/585] UB testing

---
 examples/amoeba/data.ubiquitin | 9740 ++++++++++++++++++++++++++++++++
 src/AMOEBA/angle_amoeba.cpp    |   11 +-
 src/AMOEBA/angle_amoeba.h      |    2 +-
 src/read_data.cpp              |    8 +
 tools/tinker/data.py           |   40 +-
 5 files changed, 9787 insertions(+), 14 deletions(-)

diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index 319aadf8ec..a7b8684618 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -26345,3 +26345,9743 @@ UreyBradley Coeffs
 109 0.0 0.0
 110 0.0 0.0
 111 -7.6 1.5537
+
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+9589 403
+9590 403
+9591 402
+9592 403
+9593 403
+9594 402
+9595 403
+9596 403
+9597 402
+9598 403
+9599 403
+9600 402
+9601 403
+9602 403
+9603 402
+9604 403
+9605 403
+9606 402
+9607 403
+9608 403
+9609 402
+9610 403
+9611 403
+9612 402
+9613 403
+9614 403
+9615 402
+9616 403
+9617 403
+9618 402
+9619 403
+9620 403
+9621 402
+9622 403
+9623 403
+9624 402
+9625 403
+9626 403
+9627 402
+9628 403
+9629 403
+9630 402
+9631 403
+9632 403
+9633 402
+9634 403
+9635 403
+9636 402
+9637 403
+9638 403
+9639 402
+9640 403
+9641 403
+9642 402
+9643 403
+9644 403
+9645 402
+9646 403
+9647 403
+9648 402
+9649 403
+9650 403
+9651 402
+9652 403
+9653 403
+9654 402
+9655 403
+9656 403
+9657 402
+9658 403
+9659 403
+9660 402
+9661 403
+9662 403
+9663 402
+9664 403
+9665 403
+9666 402
+9667 403
+9668 403
+9669 402
+9670 403
+9671 403
+9672 402
+9673 403
+9674 403
+9675 402
+9676 403
+9677 403
+9678 402
+9679 403
+9680 403
+9681 402
+9682 403
+9683 403
+9684 402
+9685 403
+9686 403
+9687 402
+9688 403
+9689 403
+9690 402
+9691 403
+9692 403
+9693 402
+9694 403
+9695 403
+9696 402
+9697 403
+9698 403
+9699 402
+9700 403
+9701 403
+9702 402
+9703 403
+9704 403
+9705 402
+9706 403
+9707 403
+9708 402
+9709 403
+9710 403
+9711 402
+9712 403
+9713 403
+9714 402
+9715 403
+9716 403
+9717 402
+9718 403
+9719 403
+9720 402
+9721 403
+9722 403
+9723 402
+9724 403
+9725 403
+9726 402
+9727 403
+9728 403
+9729 402
+9730 403
+9731 403
+9732 402
+9733 403
+9734 403
+9735 402
+9736 403
+9737 403
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 9e29f1eee8..a578396d10 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -103,7 +103,9 @@ void AngleAmoeba::compute(int eflag, int vflag)
 
   ev_init(eflag,vflag);
 
+  // DEBUG
   int ubn = 0;
+  double eub = 0.0;
 
   for (n = 0; n < nanglelist; n++) {
     i1 = anglelist[n][0];
@@ -132,11 +134,12 @@ void AngleAmoeba::compute(int eflag, int vflag)
 
     if (uflag) {
       ubn++;
-      tinker_urey_bradley(i1,i3,type,eflag);
+      eub += tinker_urey_bradley(i1,i3,type,eflag);
     }
   }
 
-  printf("UB N %d\n",ubn);
+  // DEBUG
+  printf("UreyBradley n %d eng %g\n",ubn,eub);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -540,7 +543,7 @@ void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
 
 /* ---------------------------------------------------------------------- */
 
-void AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag)
+double AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag)
 {
   double delx,dely,delz;
   double rsq,r,dr,rk;
@@ -582,6 +585,8 @@ void AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag)
   }
 
   if (evflag) ev_tally2(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz);
+  
+  return ebond;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
index 69a782b48b..281f4a9adb 100644
--- a/src/AMOEBA/angle_amoeba.h
+++ b/src/AMOEBA/angle_amoeba.h
@@ -46,7 +46,7 @@ class AngleAmoeba : public Angle {
   void tinker_angle(int, int, int, int, int);
   void tinker_anglep(int, int, int, int, int);
   void tinker_bondangle(int, int, int, int, int);
-  void tinker_urey_bradley(int, int, int, int);
+  double tinker_urey_bradley(int, int, int, int);
   void allocate();
 };
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index c33c65f676..5b68f9d94e 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -658,6 +658,13 @@ void ReadData::command(int narg, char **arg)
           error->all(FLERR,"Must define angle_style before BondAngle Coeffs");
         if (firstpass) anglecoeffs(2);
         else skip_lines(nangletypes);
+      } else if (strcmp(keyword,"UreyBradley Coeffs") == 0) {
+        if (atom->avec->angles_allow == 0)
+          error->all(FLERR,"Invalid data file section: UreyBradley Coeffs");
+        if (force->angle == nullptr)
+          error->all(FLERR,"Must define angle_style before UreyBradley Coeffs");
+        if (firstpass) anglecoeffs(3);
+        else skip_lines(nangletypes);
 
       } else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
@@ -1852,6 +1859,7 @@ void ReadData::anglecoeffs(int which)
     if (which == 0) parse_coeffs(buf,nullptr,0,1,aoffset);
     else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset);
     else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset);
+    else if (which == 3) parse_coeffs(buf,"ub",0,1,aoffset);
     if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section");
     force->angle->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
diff --git a/tools/tinker/data.py b/tools/tinker/data.py
index 357450536b..40d6582814 100644
--- a/tools/tinker/data.py
+++ b/tools/tinker/data.py
@@ -250,6 +250,11 @@ class data:
   def write(self,file):
     f = open(file,"w")
     print >>f,self.title
+ 
+    # write any keywords in standard list hkeywords
+    #   in the order they are in hkeywords
+    # then write any extra keywords at end of header section
+   
     for keyword in hkeywords:
       if self.headers.has_key(keyword):
         if keyword == "xlo xhi" or keyword == "ylo yhi" or \
@@ -261,12 +266,30 @@ class data:
 	  print >>f,triple[0],triple[1],triple[2],keyword
         else:
 	  print >>f,self.headers[keyword],keyword
+
+    for keyword in self.headers.keys():
+      if keyword not in hkeywords:
+        print >>f,self.headers[keyword],keyword
+
+    # write any sections in standard list skeywords
+    #   in the order they are in skeywords
+    # then write any extra sections at end of file
+
     for pair in skeywords:
       keyword = pair[0]
       if self.sections.has_key(keyword):
         print >>f,"\n%s\n" % keyword
         for line in self.sections[keyword]:
 	  print >>f,line,
+
+    skeyfirst = [pair[0] for pair in skeywords]
+    
+    for keyword in self.sections.keys():
+      if keyword not in skeyfirst:
+        print >>f,"\n%s\n" % keyword
+        for line in self.sections[keyword]:
+	  print >>f,line,
+
     f.close()
 
   # --------------------------------------------------------------------
@@ -348,35 +371,32 @@ class data:
     return self.headers["atom types"]
 
 # --------------------------------------------------------------------
-# data file keywords, both header and main sections
+# standard data file keywords, both header and main sections
 
 hkeywords = ["atoms","ellipsoids","lines","triangles","bodies",
-             "bonds","angles","dihedrals","impropers","pitorsions",
+             "bonds","angles","dihedrals","impropers",
 	     "atom types","bond types","angle types","dihedral types",
-	     "improper types","pitorsion types",
+	     "improper types",
              "xlo xhi","ylo yhi","zlo zhi","xy xz yz"]
 
 skeywords = [["Masses","atom types"],
              ["Atoms","atoms"],["Ellipsoids","ellipsoids"],
              ["Lines","lines"],["Triangles","triangles"],["Bodies","bodies"],
+             ["Velocities","atoms"],
              ["Bonds","bonds"],
 	     ["Angles","angles"],
              ["Dihedrals","dihedrals"],
 	     ["Impropers","impropers"],
-	     ["PiTorsions","pitorsions"],
-             ["Velocities","atoms"],
              ["Pair Coeffs","atom types"],
-	     ["Bond Coeffs","bond types"],["Angle Coeffs","angle types"],
+	     ["Bond Coeffs","bond types"],
+             ["Angle Coeffs","angle types"],
 	     ["Dihedral Coeffs","dihedral types"],
 	     ["Improper Coeffs","improper types"],
-	     ["PiTorsion Coeffs","pitorsion types"],
              ["BondBond Coeffs","angle types"],
              ["BondAngle Coeffs","angle types"],
-             ["UreyBradley Coeffs","angle types"],
              ["MiddleBondTorsion Coeffs","dihedral types"],
              ["EndBondTorsion Coeffs","dihedral types"],
              ["AngleTorsion Coeffs","dihedral types"],
              ["AngleAngleTorsion Coeffs","dihedral types"],
              ["BondBond13 Coeffs","dihedral types"],
-             ["AngleAngle Coeffs","improper types"],
-             ["Molecules","atoms"]]
+             ["AngleAngle Coeffs","improper types"]]

From bbe065e649c577d2c23ba4339c070ea4bea31c44 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 9 Mar 2022 15:37:19 -0700
Subject: [PATCH 081/585] initial version of fix pitorsion

---
 examples/amoeba/data.ubiquitin | 120 ++++++++++++++
 examples/amoeba/in.ubiquitin   |   9 +-
 src/AMOEBA/angle_amoeba.cpp    |  17 +-
 src/AMOEBA/angle_amoeba.h      |   2 +-
 src/AMOEBA/fix_pitorsion.cpp   | 290 ++++++++++++++++++++-------------
 src/AMOEBA/fix_pitorsion.h     |   3 +-
 src/modify.cpp                 |   2 +-
 src/read_data.cpp              |   1 -
 tools/tinker/tinker2lmp.py     |  39 +++--
 9 files changed, 326 insertions(+), 157 deletions(-)

diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index a7b8684618..05a0673ce8 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -13,6 +13,8 @@ LAMMPS data file created from Tinker ubiquitin.xyz and amoeba_ubiquitin.prm file
 0 54.99 xlo xhi
 0 41.91 ylo yhi
 0 41.91 zlo zhi
+6 pitorsion types
+106 pitorsions
 
 Masses
 
@@ -26346,6 +26348,124 @@ UreyBradley Coeffs
 110 0.0 0.0
 111 -7.6 1.5537
 
+PiTorsions
+
+1 1 2 4 3 20 21 24
+2 1 21 23 22 37 38 41
+3 1 27 29 28 30 35 36
+4 1 38 40 39 56 57 60
+5 1 57 59 58 76 77 80
+6 2 62 65 63 64 66 71
+7 2 62 64 63 65 67 72
+8 2 63 71 64 66 68 73
+9 2 63 72 65 67 68 74
+10 2 64 73 66 68 67 75
+11 2 65 74 67 68 66 75
+12 1 77 79 78 92 93 96
+13 1 93 95 94 114 115 118
+14 1 115 117 116 128 129 132
+15 1 129 131 130 147 148 151
+16 1 148 150 149 161 162 165
+17 1 162 164 163 168 169 172
+18 1 169 171 170 190 191 194
+19 1 191 193 192 204 205 208
+20 1 205 207 206 223 224 227
+21 1 224 226 225 237 238 241
+22 1 238 240 239 256 257 260
+23 1 257 259 258 271 272 275
+24 1 272 274 273 287 288 291
+25 3 288 290 289 302 303 309
+26 1 303 305 304 316 317 320
+27 1 317 319 318 327 328 331
+28 1 328 330 329 339 340 343
+29 1 340 342 341 353 354 357
+30 1 354 356 355 372 373 376
+31 1 373 375 374 387 388 391
+32 1 388 390 389 401 402 405
+33 1 393 395 394 396 399 400
+34 1 402 404 403 417 418 421
+35 1 418 420 419 439 440 443
+36 1 440 442 441 449 450 453
+37 1 450 452 451 471 472 475
+38 1 472 474 473 490 491 494
+39 1 491 493 492 507 508 511
+40 1 497 499 498 500 505 506
+41 1 508 510 509 519 520 523
+42 1 520 522 521 541 542 545
+43 1 542 544 543 556 557 560
+44 1 557 559 558 563 564 567
+45 3 564 566 565 582 583 589
+46 3 583 585 584 596 597 603
+47 1 597 599 598 610 611 614
+48 1 611 613 612 622 623 626
+49 1 623 625 624 639 640 643
+50 1 629 631 630 632 637 638
+51 1 640 642 641 656 657 660
+52 1 646 648 647 649 654 655
+53 1 657 659 658 680 681 684
+54 1 681 683 682 699 700 703
+55 1 700 702 701 718 719 722
+56 1 719 721 720 738 739 742
+57 2 724 727 725 726 728 733
+58 2 724 726 725 727 729 734
+59 2 725 733 726 728 730 735
+60 2 725 734 727 729 730 736
+61 2 726 735 728 730 729 737
+62 2 727 736 729 730 728 737
+63 1 739 741 740 748 749 752
+64 1 749 751 750 755 756 759
+65 1 756 758 757 777 778 781
+66 1 778 780 779 794 795 798
+67 1 784 786 785 787 792 793
+68 1 795 797 796 813 814 817
+69 1 814 816 815 828 829 832
+70 1 829 831 830 840 841 844
+71 1 841 843 842 847 848 851
+72 1 848 850 849 871 872 875
+73 1 872 874 873 885 886 889
+74 1 886 888 887 904 905 908
+75 1 905 907 906 915 916 919
+76 1 916 918 917 927 928 931
+77 1 928 930 929 948 949 952
+78 2 933 936 934 935 937 943
+79 2 933 935 934 936 938 944
+80 2 934 943 935 937 939 945
+81 2 934 944 936 938 939 946
+82 2 935 945 937 939 938 940
+83 2 936 946 938 939 937 940
+84 1 949 951 950 962 963 966
+85 1 954 956 955 957 960 961
+86 1 963 965 964 981 982 985
+87 1 982 984 983 998 999 1002
+88 1 988 990 989 991 996 997
+89 1 999 1001 1000 1020 1021 1024
+90 1 1021 1023 1022 1035 1036 1039
+91 1 1036 1038 1037 1046 1047 1050
+92 1 1047 1049 1048 1060 1061 1064
+93 1 1061 1063 1062 1079 1080 1083
+94 1 1080 1082 1081 1097 1098 1101
+95 4 1085 1088 1086 1087 1089 1093
+96 5 1085 1087 1086 1088 1090 1094
+97 6 1086 1093 1087 1089 1090 1095
+98 4 1086 1094 1088 1090 1089 1096
+99 6 1087 1095 1089 1090 1088 1096
+100 1 1098 1100 1099 1116 1117 1120
+101 1 1117 1119 1118 1132 1133 1136
+102 1 1133 1135 1134 1151 1152 1155
+103 1 1152 1154 1153 1175 1176 1179
+104 1 1176 1178 1177 1194 1195 1198
+105 1 1195 1197 1196 1218 1219 1222
+106 1 1219 1221 1220 1225 1226 1229
+
+PiTorsion Coeffs
+
+1 6.85
+2 6.85
+3 6.85
+4 6.85
+5 6.85
+6 6.85
+
 Tinker Types
 
 1 234
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 0d7a708826..367030ba74 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -14,15 +14,16 @@ improper_style  amoeba
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-#fix             pitorsion all pitorsion
+fix             pitorsion all pitorsion
 
 fix             extra all property/atom &
                 i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
-read_data       data.ubiquitin fix amtype NULL "Tinker Types"
-#read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
-#                fix pitorsion pitorsions PiTorsions
+#read_data       data.ubiquitin fix amtype NULL "Tinker Types"
+read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
+                fix pitorsion "pitorsion types" "PiTorsion Coeffs" &
+                fix pitorsion pitorsions PiTorsions
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index a578396d10..e81bbff00f 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -103,10 +103,6 @@ void AngleAmoeba::compute(int eflag, int vflag)
 
   ev_init(eflag,vflag);
 
-  // DEBUG
-  int ubn = 0;
-  double eub = 0.0;
-
   for (n = 0; n < nanglelist; n++) {
     i1 = anglelist[n][0];
     i2 = anglelist[n][1];
@@ -131,15 +127,8 @@ void AngleAmoeba::compute(int eflag, int vflag)
     // Urey-Bradley H-H bond term within water molecules
 
     uflag = ubflag[type];
-
-    if (uflag) {
-      ubn++;
-      eub += tinker_urey_bradley(i1,i3,type,eflag);
-    }
+    if (uflag) tinker_urey_bradley(i1,i3,type,eflag);
   }
-
-  // DEBUG
-  printf("UreyBradley n %d eng %g\n",ubn,eub);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -543,7 +532,7 @@ void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
 
 /* ---------------------------------------------------------------------- */
 
-double AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag)
+void AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag)
 {
   double delx,dely,delz;
   double rsq,r,dr,rk;
@@ -585,8 +574,6 @@ double AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag)
   }
 
   if (evflag) ev_tally2(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz);
-  
-  return ebond;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
index 281f4a9adb..69a782b48b 100644
--- a/src/AMOEBA/angle_amoeba.h
+++ b/src/AMOEBA/angle_amoeba.h
@@ -46,7 +46,7 @@ class AngleAmoeba : public Angle {
   void tinker_angle(int, int, int, int, int);
   void tinker_anglep(int, int, int, int, int);
   void tinker_bondangle(int, int, int, int, int);
-  double tinker_urey_bradley(int, int, int, int);
+  void tinker_urey_bradley(int, int, int, int);
   void allocate();
 };
 
diff --git a/src/AMOEBA/fix_pitorsion.cpp b/src/AMOEBA/fix_pitorsion.cpp
index ec8f0d71be..939220d95d 100644
--- a/src/AMOEBA/fix_pitorsion.cpp
+++ b/src/AMOEBA/fix_pitorsion.cpp
@@ -89,6 +89,10 @@ FixPiTorsion::FixPiTorsion(LAMMPS *lmp, int narg, char **arg) :
   npitorsion_list = 0;
   max_pitorsion_list = 0;
   pitorsion_list = nullptr;
+
+  // pitorsion coeff
+
+  kpit = nullptr;
 }
 
 /* --------------------------------------------------------------------- */
@@ -114,6 +118,10 @@ FixPiTorsion::~FixPiTorsion()
   // compute list
 
   memory->destroy(pitorsion_list);
+
+  // coeff
+
+  memory->destroy(kpit);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -185,19 +193,19 @@ void FixPiTorsion::pre_neighbor()
   int i,m,atom1,atom2,atom3,atom4,atom5,atom6;
 
   // guesstimate initial length of local pitorsion list
-  // if npitorsion_global was not set (due to read_restart, no read_data),
+  // if npitorsions was not set (due to read_restart, no read_data),
   //   then list will grow by LISTDELTA chunks
 
   if (max_pitorsion_list == 0) {
-    if (nprocs == 1) max_pitorsion_list = npitorsion_global;
+    if (nprocs == 1) max_pitorsion_list = npitorsions;
     else max_pitorsion_list = 
-           static_cast<int> (LB_FACTOR*npitorsion_global/nprocs);
+           static_cast<int> (LB_FACTOR*npitorsions/nprocs);
     memory->create(pitorsion_list,max_pitorsion_list,7,
                    "pitorsion:pitorsion_list");
   }
 
   int nlocal = atom->nlocal;
-  pitorsion_list = 0;
+  npitorsion_list = 0;
 
   for (i = 0; i < nlocal; i++) {
     for (m = 0; m < num_pitorsion[i]; m++) {
@@ -209,7 +217,7 @@ void FixPiTorsion::pre_neighbor()
       atom6 = atom->map(pitorsion_atom6[i][m]);
 
       if (atom1 == -1 || atom2 == -1 || atom3 == -1 ||
-          atom4 == -1 || atom5 == -1)
+          atom4 == -1 || atom5 == -1 || atom6 == -1)
         error->one(FLERR,"PiTorsion atoms {} {} {} {} {} {} missing on "
                    "proc {} at step {}",
                    pitorsion_atom1[i][m],pitorsion_atom2[i][m],
@@ -531,7 +539,9 @@ double FixPiTorsion::compute_scalar()
 void FixPiTorsion::read_data_header(char *line)
 {
   if (strstr(line,"pitorsions")) {
-    sscanf(line,BIGINT_FORMAT,&npitorsion_global);
+    sscanf(line,BIGINT_FORMAT,&npitorsions);
+  } else if (strstr(line,"pitorsion types")) {
+    sscanf(line,"%d",&npitorsion_types);
   } else error->all(FLERR,"Invalid read data header line for fix pitorsion");
 
   // didn't set in constructor because this fix could be defined
@@ -549,123 +559,172 @@ void FixPiTorsion::read_data_header(char *line)
 void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
                                      tagint id_offset)
 {
-  int m,tmp,itype;
-  tagint atom1,atom2,atom3,atom4,atom5,atom6;
-  char *next;
+  int which;
 
-  next = strchr(buf,'\n');
-  *next = '\0';
-  int nwords = utils::count_words(utils::trim_comment(buf));
-  *next = '\n';
+  if (strstr(keyword,"PiTorsions")) {
+    sscanf(keyword,BIGINT_FORMAT,&npitorsions);
+    which = 0;
+  } else if (strstr(keyword,"PiTorsion Coeffs")) {
+    sscanf(keyword,"%d",&npitorsion_types);
+    which = 1;
+  } else error->all(FLERR,"Invalid read data section for fix pitorsion");
+  
+  // loop over lines of PiTorsion Coeffs
+  // tokenize the line into values
+  // initialize kpit vector
+  
+  if (which == 1) {
+    int itype;
+    double value;
+    char *next;
 
-  if (nwords != 7)
-    error->all(FLERR,"Incorrect {} format in data file",keyword);
+    memory->create(kpit,npitorsion_types+1,"pitorsion:kpit");
+
+    for (int i = 0; i < n; i++) {
+      next = strchr(buf,'\n');
+      *next = '\0';
+      sscanf(buf,"%d %g",&itype,&value);
+      if (itype <= 0 || itype > npitorsion_types)
+        error->all(FLERR,"Incorrect args for pitorsion coefficients");
+      kpit[itype] = value;
+      buf = next + 1;
+    }
+  }
 
   // loop over lines of PiTorsions
   // tokenize the line into values
   // add PiTorsion to one or more of my atoms, depending on newton_bond
 
-  for (int i = 0; i < n; i++) {
+  if (which == 0) {
+
+    int m,tmp,itype;
+    tagint atom1,atom2,atom3,atom4,atom5,atom6;
+    char *next;
+
     next = strchr(buf,'\n');
     *next = '\0';
-    sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
-           " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
-           &tmp,&itype,&atom1,&atom2,&atom3,&atom4,&atom5,&atom6);
+    int nwords = utils::count_words(utils::trim_comment(buf));
+    *next = '\n';
+    
+    if (nwords != 8)
+      error->all(FLERR,"Incorrect {} format in data file",keyword);
 
-    atom1 += id_offset;
-    atom2 += id_offset;
-    atom3 += id_offset;
-    atom4 += id_offset;
-    atom5 += id_offset;
-    atom6 += id_offset;
+    for (int i = 0; i < n; i++) {
+      next = strchr(buf,'\n');
+      *next = '\0';
+      sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
+             " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
+             &tmp,&itype,&atom1,&atom2,&atom3,&atom4,&atom5,&atom6);
 
-    if ((m = atom->map(atom1)) >= 0) {
-      if (num_pitorsion[m] == PITORSIONMAX)
-        error->one(FLERR,"Too many PiTorsions for one atom");
-      pitorsion_type[m][num_pitorsion[m]] = itype;
-      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-      num_pitorsion[m]++;
+      atom1 += id_offset;
+      atom2 += id_offset;
+      atom3 += id_offset;
+      atom4 += id_offset;
+      atom5 += id_offset;
+      atom6 += id_offset;
+
+      // atom3 owns the pitorsion when newton_bond on
+
+      if ((m = atom->map(atom3)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
+      }
+
+      if (newton_bond == 0) {
+        if ((m = atom->map(atom1)) >= 0) {
+          if (num_pitorsion[m] == PITORSIONMAX)
+            error->one(FLERR,"Too many PiTorsions for one atom");
+          pitorsion_type[m][num_pitorsion[m]] = itype;
+          pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+          pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+          pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+          pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+          pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+          pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+          num_pitorsion[m]++;
+        }
+      }
+
+      if (newton_bond == 0) {
+        if ((m = atom->map(atom2)) >= 0) {
+          if (num_pitorsion[m] == PITORSIONMAX)
+            error->one(FLERR,"Too many PiTorsions for one atom");
+          pitorsion_type[m][num_pitorsion[m]] = itype;
+          pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+          pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+          pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+          pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+          pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+          pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+          num_pitorsion[m]++;
+        }
+      }
+
+      if (newton_bond == 0) {
+        if ((m = atom->map(atom4)) >= 0) {
+          if (num_pitorsion[m] == PITORSIONMAX)
+            error->one(FLERR,"Too many PiTorsions for one atom");
+          pitorsion_type[m][num_pitorsion[m]] = itype;
+          pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+          pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+          pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+          pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+          pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+          pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+          num_pitorsion[m]++;
+        }
+      }
+
+      if (newton_bond == 0) {
+        if ((m = atom->map(atom5)) >= 0) {
+          if (num_pitorsion[m] == PITORSIONMAX)
+            error->one(FLERR,"Too many PiTorsions for one atom");
+          pitorsion_type[m][num_pitorsion[m]] = itype;
+          pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+          pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+          pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+          pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+          pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+          pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+          num_pitorsion[m]++;
+        }
+      }
+
+      if (newton_bond == 0) {
+        if ((m = atom->map(atom6)) >= 0) {
+          if (num_pitorsion[m] == PITORSIONMAX)
+            error->one(FLERR,"Too many PiTorsions for one atom");
+          pitorsion_type[m][num_pitorsion[m]] = itype;
+          pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+          pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+          pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+          pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+          pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+          pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+          num_pitorsion[m]++;
+        }
+      }
+
+      buf = next + 1;
     }
-
-    if ((m = atom->map(atom2)) >= 0) {
-      if (num_pitorsion[m] == PITORSIONMAX)
-        error->one(FLERR,"Too many PiTorsions for one atom");
-      pitorsion_type[m][num_pitorsion[m]] = itype;
-      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-      num_pitorsion[m]++;
-    }
-
-    if ((m = atom->map(atom3)) >= 0) {
-      if (num_pitorsion[m] == PITORSIONMAX)
-        error->one(FLERR,"Too many PiTorsions for one atom");
-      pitorsion_type[m][num_pitorsion[m]] = itype;
-      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-      num_pitorsion[m]++;
-    }
-
-    if ((m = atom->map(atom4)) >= 0) {
-      if (num_pitorsion[m] == PITORSIONMAX)
-        error->one(FLERR,"Too many PiTorsions for one atom");
-      pitorsion_type[m][num_pitorsion[m]] = itype;
-      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-      num_pitorsion[m]++;
-    }
-
-    if ((m = atom->map(atom5)) >= 0) {
-      if (num_pitorsion[m] == PITORSIONMAX)
-        error->one(FLERR,"Too many PiTorsions for one atom");
-      pitorsion_type[m][num_pitorsion[m]] = itype;
-      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-      num_pitorsion[m]++;
-    }
-
-    if ((m = atom->map(atom6)) >= 0) {
-      if (num_pitorsion[m] == PITORSIONMAX)
-        error->one(FLERR,"Too many PiTorsions for one atom");
-      pitorsion_type[m][num_pitorsion[m]] = itype;
-      pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-      pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-      pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-      pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-      pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-      pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-      num_pitorsion[m]++;
-    }
-
-    buf = next + 1;
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-bigint FixPiTorsion::read_data_skip_lines(char * /*keyword*/)
+bigint FixPiTorsion::read_data_skip_lines(char *keyword)
 {
-  return npitorsion_global;
+  if (strcmp(keyword,"PiTorsions") == 0) return npitorsions;
+  if (strcmp(keyword,"PiTorsion Coeffs") == 0) return (bigint) npitorsion_types;
+  return 0;
 }
 
 /* ----------------------------------------------------------------------
@@ -673,9 +732,11 @@ bigint FixPiTorsion::read_data_skip_lines(char * /*keyword*/)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_data_header(FILE *fp, int /*mth*/)
+void FixPiTorsion::write_data_header(FILE *fp, int mth)
 {
-  fprintf(fp,BIGINT_FORMAT " pitorsions\n",npitorsion_global);
+  if (mth == 0) fprintf(fp,BIGINT_FORMAT " pitorsions\n",npitorsions);
+  else if (mth == 1) 
+    fprintf(fp,BIGINT_FORMAT " pitorsion types\n",npitorsion_types);
 }
 
 /* ----------------------------------------------------------------------
@@ -686,7 +747,7 @@ void FixPiTorsion::write_data_header(FILE *fp, int /*mth*/)
    ny = columns = type + 6 atom IDs
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_data_section_size(int /*mth*/, int &nx, int &ny)
+void FixPiTorsion::write_data_section_size(int mth, int &nx, int &ny)
 {
   int i,m;
 
@@ -708,7 +769,7 @@ void FixPiTorsion::write_data_section_size(int /*mth*/, int &nx, int &ny)
    buf allocated by caller as owned PiTorsions by 7
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_data_section_pack(int /*mth*/, double **buf)
+void FixPiTorsion::write_data_section_pack(int mth, double **buf)
 {
   int i,m;
 
@@ -741,9 +802,10 @@ void FixPiTorsion::write_data_section_pack(int /*mth*/, double **buf)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_data_section_keyword(int /*mth*/, FILE *fp)
+void FixPiTorsion::write_data_section_keyword(int mth, FILE *fp)
 {
-  fprintf(fp,"\nPiTorsion\n\n");
+  if (mth == 0) fprintf(fp,"\nPiTorsions\n\n");
+  else if (mth == 1) fprintf(fp,"\nPiTorsion Coeffs\n\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -753,7 +815,7 @@ void FixPiTorsion::write_data_section_keyword(int /*mth*/, FILE *fp)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_data_section(int /*mth*/, FILE *fp,
+void FixPiTorsion::write_data_section(int mth, FILE *fp,
                                   int n, double **buf, int index)
 {
   for (int i = 0; i < n; i++)
@@ -779,7 +841,7 @@ void FixPiTorsion::write_restart(FILE *fp)
   if (comm->me == 0) {
     int size = sizeof(bigint);
     fwrite(&size,sizeof(int),1,fp);
-    fwrite(&npitorsion_global,sizeof(bigint),1,fp);
+    fwrite(&npitorsions,sizeof(bigint),1,fp);
   }
 }
 
@@ -789,7 +851,7 @@ void FixPiTorsion::write_restart(FILE *fp)
 
 void FixPiTorsion::restart(char *buf)
 {
-  npitorsion_global = *((bigint *) buf);
+  npitorsions = *((bigint *) buf);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/AMOEBA/fix_pitorsion.h b/src/AMOEBA/fix_pitorsion.h
index efb448a408..7e3258c66a 100644
--- a/src/AMOEBA/fix_pitorsion.h
+++ b/src/AMOEBA/fix_pitorsion.h
@@ -68,7 +68,8 @@ class FixPiTorsion : public Fix {
   int nprocs, me;
   int newton_bond, eflag_caller;
   int ilevel_respa;
-  bigint npitorsion_global;
+  bigint npitorsions;
+  int npitorsion_types;
   double epitorsion;
 
   double *kpit;
diff --git a/src/modify.cpp b/src/modify.cpp
index eff6ea8337..ef738ecc67 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -810,7 +810,7 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
 
   const char *exceptions[] =
     {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx",
-     "deprecated", "STORE/KIM", nullptr};
+     "deprecated", "STORE/KIM", "pitorsion", nullptr};
 
   if (domain->box_exist == 0) {
     int m;
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 5b68f9d94e..25e2db39bf 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -729,7 +729,6 @@ void ReadData::command(int narg, char **arg)
             if (firstpass) fix(fix_index[i],keyword);
             else skip_lines(modify->fix[fix_index[i]]->
                             read_data_skip_lines(keyword));
-            parse_keyword(0);
             break;
           }
         if (i == nfix)
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index 95e0013e91..dfacebd832 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -718,7 +718,7 @@ for atom1 in id:
 
 # DEBUG - if uncommented, no PiTorsions appear in data file
 
-pitorsionlist = []
+#pitorsionlist = []
 
 # ----------------------------------------
 # create lists of bond/angle/dihedral/improper types
@@ -1055,32 +1055,31 @@ for m,params in enumerate(prm.pitorsionparams):
 flags = len(prm.pitorsionparams)*[0]
 pitorsiontype = []
 pitorsionparams = []
+pitorsionlist_reduced = []
 
 for tmp1,tmp2,atom1,atom2,tmp3,tmp4 in pitorsionlist:
   type1 = type[atom1-1]
   type2 = type[atom2-1]
   c1 = classes[type1-1]
   c2 = classes[type2-1]
-  
-  if (c1,c2) in pitdict: m,params = pitdict[(c1,c2)]
-  elif (c2,c1) in pitdict: m,params = pitdict[(c2,c1)]
-  else:
-    # NOTE: probably this PiT should be deleted from enumeration list
-    #       similar to olist for impropers above
-    # IMPORTANT: look at other errors and messages t2lmp.py is producing
-    error("PiTorsion not found: %d %d: %d %d" % (atom1,atom2,c1,c2))
-    pitorsiontype.append(0)
-    continue
-    
-  if not flags[m]:
-    v1 = params[2:]
-    pitorsionparams.append(v1)
-    flags[m] = len(pitorsionparams)
-  pitorsiontype.append(flags[m])
 
-print "PRM pitor param",len(prm.pitorsionparams)
-print "PiTor list",len(pitorsionlist)
-#print "Flags",flags
+  # 6-tuple is only a PiTorsion if central 2 atoms math an entry in PRM file
+  # pitorsionlist_reduced = list of just these 6-tuples
+  
+  if (c1,c2) in pitdict or (c2,c1) in pitdict:
+    if (c1,c2) in pitdict: m,params = pitdict[(c1,c2)]
+    else: m,params = pitdict[(c2,c1)]
+    pitorsionlist_reduced.append((tmp1,tmp2,atom1,atom2,tmp3,tmp4))
+
+    if not flags[m]:
+      v1 = params[2:]
+      pitorsionparams.append(v1)
+      flags[m] = len(pitorsionparams)
+    pitorsiontype.append(flags[m])
+    
+# replace original pitorsionlist with reduced version
+
+pitorsionlist = pitorsionlist_reduced
 
 # ----------------------------------------
 # assign each atom to a Tinker group

From d5bc69f28b4666c240585b060e6452eedbd92b88 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 9 Mar 2022 17:41:42 -0700
Subject: [PATCH 082/585] support for writing data files

---
 src/AMOEBA/fix_pitorsion.cpp | 95 +++++++++++++++++++++++-------------
 1 file changed, 60 insertions(+), 35 deletions(-)

diff --git a/src/AMOEBA/fix_pitorsion.cpp b/src/AMOEBA/fix_pitorsion.cpp
index 939220d95d..ebfb6b37ff 100644
--- a/src/AMOEBA/fix_pitorsion.cpp
+++ b/src/AMOEBA/fix_pitorsion.cpp
@@ -741,27 +741,35 @@ void FixPiTorsion::write_data_header(FILE *fp, int mth)
 
 /* ----------------------------------------------------------------------
    return size I own for Mth data section
-   # of data sections = 1 for this fix
-   nx = # of PiTorsions owned by my local atoms
-     if newton_bond off, atom only owns PiTorsion if it is atom3
-   ny = columns = type + 6 atom IDs
+   # of data sections = 2 for this fix
 ------------------------------------------------------------------------- */
 
 void FixPiTorsion::write_data_section_size(int mth, int &nx, int &ny)
 {
   int i,m;
 
-  tagint *tag = atom->tag;
-  int nlocal = atom->nlocal;
+  // PiTorsions section
+  // nx = # of PiTorsions owned by my local atoms
+  //   if newton_bond off, atom only owns PiTorsion if it is atom3
+  // ny = 7 columns = type + 6 atom IDs
 
-  nx = 0;
-  for (i = 0; i < nlocal; i++)
-    for (m = 0; m < num_pitorsion[i]; m++)
-      if (pitorsion_atom3[i][m] == tag[i]) nx++;
+  if (mth == 0) {
+    tagint *tag = atom->tag;
+    int nlocal = atom->nlocal;
 
-  // NOTE: should be a check for newton bond?
+    nx = 0;
+    for (i = 0; i < nlocal; i++)
+      for (m = 0; m < num_pitorsion[i]; m++)
+        if (pitorsion_atom3[i][m] == tag[i]) nx++;
 
-  ny = 7;
+    ny = 7;
+
+  // PiTorsion Coeffs section
+  // nx = # of PiTorsion types
+  // ny = 2 columns = PiTorsion type + value
+
+  } else if (mth == 1) {
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -773,26 +781,35 @@ void FixPiTorsion::write_data_section_pack(int mth, double **buf)
 {
   int i,m;
 
+  // PiTorsions section
   // 1st column = PiTorsion type
-  // 2nd-6th columns = 5 atom IDs
+  // 2nd-7th columns = 6 atom IDs
 
-  tagint *tag = atom->tag;
-  int nlocal = atom->nlocal;
+  if (mth == 0) {
 
-  int n = 0;
-  for (i = 0; i < nlocal; i++) {
-    for (m = 0; m < num_pitorsion[i]; m++) {
-      // NOTE: check for newton bond on/off ?
-      if (pitorsion_atom3[i][m] != tag[i]) continue;
-      buf[n][0] = ubuf(pitorsion_type[i][m]).d;
-      buf[n][1] = ubuf(pitorsion_atom1[i][m]).d;
-      buf[n][2] = ubuf(pitorsion_atom2[i][m]).d;
-      buf[n][3] = ubuf(pitorsion_atom3[i][m]).d;
-      buf[n][4] = ubuf(pitorsion_atom4[i][m]).d;
-      buf[n][5] = ubuf(pitorsion_atom5[i][m]).d;
-      buf[n][6] = ubuf(pitorsion_atom6[i][m]).d;
-      n++;
+    tagint *tag = atom->tag;
+    int nlocal = atom->nlocal;
+
+    int n = 0;
+    for (i = 0; i < nlocal; i++) {
+      for (m = 0; m < num_pitorsion[i]; m++) {
+        if (pitorsion_atom3[i][m] != tag[i]) continue;
+        buf[n][0] = ubuf(pitorsion_type[i][m]).d;
+        buf[n][1] = ubuf(pitorsion_atom1[i][m]).d;
+        buf[n][2] = ubuf(pitorsion_atom2[i][m]).d;
+        buf[n][3] = ubuf(pitorsion_atom3[i][m]).d;
+        buf[n][4] = ubuf(pitorsion_atom4[i][m]).d;
+        buf[n][5] = ubuf(pitorsion_atom5[i][m]).d;
+        buf[n][6] = ubuf(pitorsion_atom6[i][m]).d;
+        n++;
+      }
     }
+
+  // PiTorsion Coeffs section
+  // 1st column = pitorsion type
+  // 2nd column = value
+
+  } else if (mth == 1) {
   }
 }
 
@@ -816,14 +833,22 @@ void FixPiTorsion::write_data_section_keyword(int mth, FILE *fp)
 ------------------------------------------------------------------------- */
 
 void FixPiTorsion::write_data_section(int mth, FILE *fp,
-                                  int n, double **buf, int index)
+                                      int n, double **buf, int index)
 {
-  for (int i = 0; i < n; i++)
-    fprintf(fp,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT
-            " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT "\n",
-            index+i,(int) ubuf(buf[i][0]).i,(tagint) ubuf(buf[i][1]).i,
-            (tagint) ubuf(buf[i][2]).i,(tagint) ubuf(buf[i][3]).i,
-            (tagint) ubuf(buf[i][4]).i,(tagint) ubuf(buf[i][5]).i);
+  // PiTorsions section
+
+  if (mth == 0) {
+    for (int i = 0; i < n; i++)
+      fprintf(fp,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT
+              " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT "\n",
+              index+i,(int) ubuf(buf[i][0]).i,(tagint) ubuf(buf[i][1]).i,
+              (tagint) ubuf(buf[i][2]).i,(tagint) ubuf(buf[i][3]).i,
+              (tagint) ubuf(buf[i][4]).i,(tagint) ubuf(buf[i][5]).i);
+
+  // PiTorsion Coeffs section
+
+  } else if (mth == 1) {
+  }
 }
 
 // ----------------------------------------------------------------------

From 0658844e04ad83f814a43e08308d6ad827732d2c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 10 Mar 2022 16:00:05 -0700
Subject: [PATCH 083/585] first working version of fix pitorsion

---
 examples/amoeba/in.ubiquitin            |   1 +
 src/AMOEBA/amoeba_dispersion.cpp        |   4 +-
 src/AMOEBA/amoeba_induce.cpp            |  12 +-
 src/AMOEBA/amoeba_multipole.cpp         |   4 +-
 src/AMOEBA/amoeba_polar.cpp             |   4 +-
 src/AMOEBA/angle_amoeba.cpp             |  41 +++-
 src/AMOEBA/angle_amoeba.h               |   3 +
 src/AMOEBA/fix_pitorsion.cpp            | 305 ++++++++++++++----------
 src/AMOEBA/fix_pitorsion.h              |   2 +
 src/AMOEBA/improper_amoeba.cpp          |  12 +-
 src/AMOEBA/improper_amoeba.h            |   1 +
 src/AMOEBA/pair_amoeba.cpp              | 131 +++++-----
 src/AMOEBA/pair_amoeba.h                |  12 +-
 src/CLASS2/bond_class2.cpp              |  20 +-
 src/CLASS2/bond_class2.h                |   2 +
 src/EXTRA-MOLECULE/dihedral_fourier.cpp |  21 +-
 src/EXTRA-MOLECULE/dihedral_fourier.h   |   2 +
 17 files changed, 354 insertions(+), 223 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 367030ba74..6f7d605af0 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -15,6 +15,7 @@ improper_style  amoeba
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             pitorsion all pitorsion
+fix_modify      pitorsion energy yes
 
 fix             extra all property/atom &
                 i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index bf9b3be11a..d19bceb14a 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -44,11 +44,11 @@ void PairAmoeba::dispersion()
 
   // compute the real space portion of the Ewald summation
 
-  if (rspace_flag) dispersion_real();
+  if (disp_rspace_flag) dispersion_real();
 
   // compute the reciprocal space part of the Ewald summation
 
-  if (kspace_flag) dispersion_kspace();
+  if (disp_kspace_flag) dispersion_kspace();
 
   // compute the self-energy portion of the Ewald summation
 
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index c8f361053c..e644f7759a 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -40,6 +40,8 @@ enum{GORDON1,GORDON2};
 
 #define DEBYE 4.80321    // conversion factor from q-Angs (real units) to Debye
 
+#define UIND_DEBUG 0
+
 /* ----------------------------------------------------------------------
    induce = induced dipole moments via pre-conditioned CG solver
    adapted from Tinker induce0a() routine
@@ -539,7 +541,7 @@ void PairAmoeba::induce()
 
   // DEBUG output to dump file
 
-  if (uind_flag) 
+  if (UIND_DEBUG) 
     dump6(fp_uind,"id uindx uindy uindz uinpx uinpy uinpz",DEBYE,uind,uinp);
 
   // deallocation of arrays
@@ -715,11 +717,11 @@ void PairAmoeba::ufield0c(double **field, double **fieldp)
 
   // get the reciprocal space part of the mutual field
 
-  if (kspace_flag) umutual1(field,fieldp);
+  if (polar_kspace_flag) umutual1(field,fieldp);
 
   // get the real space portion of the mutual field
 
-  if (rspace_flag) umutual2b(field,fieldp);
+  if (polar_rspace_flag) umutual2b(field,fieldp);
   
   // add the self-energy portion of the mutual field
 
@@ -983,7 +985,7 @@ void PairAmoeba::dfield0c(double **field, double **fieldp)
 
   // get the reciprocal space part of the permanent field
 
-  if (kspace_flag) udirect1(field);
+  if (polar_kspace_flag) udirect1(field);
 
   for (i = 0; i < nlocal; i++) {
     for (j = 0; j < 3; j++) {
@@ -993,7 +995,7 @@ void PairAmoeba::dfield0c(double **field, double **fieldp)
 
   // get the real space portion of the permanent field
 
-  if (rspace_flag) udirect2b(field,fieldp);
+  if (polar_rspace_flag) udirect2b(field,fieldp);
 
   // get the self-energy portion of the permanent field
 
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index c06f07d70c..894a1df835 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -85,12 +85,12 @@ void PairAmoeba::multipole()
 
   // compute the real space part of the Ewald summation
 
-  if (rspace_flag) multipole_real();
+  if (mpole_rspace_flag) multipole_real();
 
   // compute the reciprocal space part of the Ewald summation
 
   //printf("zero check %e \n",empole);
-  if (kspace_flag) multipole_kspace();
+  if (mpole_kspace_flag) multipole_kspace();
   //printf("kspace energy %e \n",empole);
 
   // compute the Ewald self-energy term over all the atoms
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index 1503243220..83a07caa2e 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -80,11 +80,11 @@ void PairAmoeba::polar()
 
   // compute the real space part of the dipole interactions
 
-  if (rspace_flag) polar_real();
+  if (polar_rspace_flag) polar_real();
 
   // compute the reciprocal space part of dipole interactions
 
-  if (kspace_flag) polar_kspace();
+  if (polar_kspace_flag) polar_kspace();
 
   // compute the Ewald self-energy torque and virial terms
 
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index e81bbff00f..216a79ff83 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -21,6 +21,7 @@
 #include "domain.h"
 #include "comm.h"
 #include "force.h"
+#include "pair.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
@@ -112,22 +113,26 @@ void AngleAmoeba::compute(int eflag, int vflag)
     // tflag = 0 for "angle", 1 for "anglep" in Tinker PRM file
     // atom 2 must have exactly 3 bond partners to invoke anglep() variant
 
-    tflag = pflag[type];
+    if (enable_angle) {
+      tflag = pflag[type];
 
-    if (tflag && nspecial[i2][0] == 3)
-      tinker_anglep(i1,i2,i3,type,eflag);
-    else
-      tinker_angle(i1,i2,i3,type,eflag);
+      if (tflag && nspecial[i2][0] == 3)
+        tinker_anglep(i1,i2,i3,type,eflag);
+      else
+        tinker_angle(i1,i2,i3,type,eflag);
 
-    // bondangle = bond-stretch cross term in Tinker
+      // bondangle = bond-stretch cross term in Tinker
 
-    if (ba_k1[type] != 0.0)
-      tinker_bondangle(i1,i2,i3,type,eflag);
+      if (ba_k1[type] != 0.0)
+        tinker_bondangle(i1,i2,i3,type,eflag);
+    }
 
     // Urey-Bradley H-H bond term within water molecules
 
-    uflag = ubflag[type];
-    if (uflag) tinker_urey_bradley(i1,i3,type,eflag);
+    if (enable_urey) {
+      uflag = ubflag[type];
+      if (uflag) tinker_urey_bradley(i1,i3,type,eflag);
+    }
   }
 }
 
@@ -690,6 +695,22 @@ void AngleAmoeba::coeff(int narg, char **arg)
 
 /* ---------------------------------------------------------------------- */
 
+void AngleAmoeba::init_style()
+{
+  // check if PairAmoeba disabled angle or Urey-Bradley terms
+
+  Pair *pair = force->pair_match("amoeba",1,0);
+
+  if (!pair) enable_angle = enable_urey = 1;
+  else {
+    int tmp;
+    enable_angle = *((int *) pair->extract("angle_flag",tmp));
+    enable_urey = *((int *) pair->extract("urey_flag",tmp));
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 double AngleAmoeba::equilibrium_angle(int i)
 {
   return theta0[i];
diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
index 69a782b48b..05d8041286 100644
--- a/src/AMOEBA/angle_amoeba.h
+++ b/src/AMOEBA/angle_amoeba.h
@@ -30,6 +30,7 @@ class AngleAmoeba : public Angle {
   virtual ~AngleAmoeba();
   void compute(int, int);
   void coeff(int, char **);
+  void init_style();
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
@@ -43,6 +44,8 @@ class AngleAmoeba : public Angle {
   double *ub_k, *ub_r0;
   int *setflag_a, *setflag_ba, *setflag_ub;
 
+  int enable_angle,enable_urey;
+
   void tinker_angle(int, int, int, int, int);
   void tinker_anglep(int, int, int, int, int);
   void tinker_bondangle(int, int, int, int, int);
diff --git a/src/AMOEBA/fix_pitorsion.cpp b/src/AMOEBA/fix_pitorsion.cpp
index ebfb6b37ff..b474c34202 100644
--- a/src/AMOEBA/fix_pitorsion.cpp
+++ b/src/AMOEBA/fix_pitorsion.cpp
@@ -22,6 +22,7 @@
 #include "respa.h"
 #include "domain.h"
 #include "force.h"
+#include "pair.h"
 #include "comm.h"
 #include "math_const.h"
 #include "memory.h"
@@ -145,6 +146,21 @@ void FixPiTorsion::init()
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
+
+  // check if PairAmoeba disabled pitorsion terms
+
+  Pair *pair = force->pair_match("amoeba",1,0);
+
+  if (!pair) disable = 0;
+  else {
+    int tmp;
+    int flag = *((int *) pair->extract("pitorsion_flag",tmp));
+    disable = flag ? 0 : 1;
+  }
+
+  // constant
+
+  onesixth = 1.0/6.0;
 }
 
 /* --------------------------------------------------------------------- */
@@ -185,7 +201,9 @@ void FixPiTorsion::min_setup(int vflag)
 }
 
 /* ----------------------------------------------------------------------
-   store local neighbor list for newton_bond ON
+   create local list of pitorsions
+   if one or more atoms in pitorsion are on this proc,
+     this proc lists the pitorsion exactly once
 ------------------------------------------------------------------------- */
 
 void FixPiTorsion::pre_neighbor()
@@ -231,6 +249,13 @@ void FixPiTorsion::pre_neighbor()
       atom5 = domain->closest_image(i,atom5);
       atom6 = domain->closest_image(i,atom6);
 
+      /*
+      if (atom1 >= nlocal || atom2 >= nlocal || atom3 >= nlocal ||
+          atom4 >= nlocal || atom5 >= nlocal || atom6 >= nlocal)
+        printf("ATOM 123456: %d %d %d %d %d %d\n",
+               atom1,atom2,atom3,atom4,atom5,atom6);
+      */
+
       if (i <= atom1 && i <= atom2 && i <= atom3 &&
           i <= atom4 && i <= atom5 && i <= atom6) {
         if (npitorsion_list == max_pitorsion_list) {
@@ -261,13 +286,15 @@ void FixPiTorsion::pre_reverse(int eflag, int /*vflag*/)
 }
 
 /* ----------------------------------------------------------------------
-   compute PiTorsion terms as if newton_bond = OFF, even if actually ON
+   compute PiTorsion terms
 ------------------------------------------------------------------------- */
 
 void FixPiTorsion::post_force(int vflag)
 {
+  if (disable) return;
+
   int ia,ib,ic,id,ie,ig,ptype;
-  double e,dedphi;
+  double e,dedphi,engfraction;
   double xt,yt,zt,rt2;
   double xu,yu,zu,ru2;
   double xtu,ytu,ztu;
@@ -307,18 +334,24 @@ void FixPiTorsion::post_force(int vflag)
   double vxx,vyy,vzz;
   double vyx,vzx,vzy;
 
-  double **x = atom->x;
-  double **f = atom->f;
+  int nlist,list[6];
+  double v[6];
 
   epitorsion = 0.0;
+  int eflag = eflag_caller;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
 
   for (int n = 0; n < npitorsion_list; n++) {
     ia = pitorsion_list[n][0];
-    ib = pitorsion_list[n][0];
-    ic = pitorsion_list[n][0];
-    id = pitorsion_list[n][0];
-    ie = pitorsion_list[n][0];
-    ig = pitorsion_list[n][0];
+    ib = pitorsion_list[n][1];
+    ic = pitorsion_list[n][2];
+    id = pitorsion_list[n][3];
+    ie = pitorsion_list[n][4];
+    ig = pitorsion_list[n][5];
     ptype = pitorsion_list[n][6];
 
     // compute the value of the pi-system torsion angle
@@ -404,12 +437,16 @@ void FixPiTorsion::post_force(int vflag)
     dphi2 = 2.0 * (cosine2*s2 - sine2*c2);
 
     // calculate pi-system torsion energy and master chain rule term
+    // NOTE: remove ptornunit if 1.0 ?
 
-    // NOTE: is ptornunit 1.0 ?
     double ptorunit = 1.0;
     e = ptorunit * v2 * phi2;
     dedphi = ptorunit * v2 * dphi2;
 
+    // fraction of energy for each atom
+
+    engfraction = e * onesixth;
+
     // chain rule terms for first derivative components
 
     xdp = xid - xip;
@@ -461,47 +498,73 @@ void FixPiTorsion::post_force(int vflag)
     dedyid = dedyid + dedyiq - dedyia - dedyib;
     dedzid = dedzid + dedziq - dedzia - dedzib;
 
-    // increment the total pi-system torsion energy and gradient
+    // forces and energy
 
-    epitorsion += e;
+    if (ia < nlocal) {
+      epitorsion += engfraction;
+      f[ia][0] += dedxia;
+      f[ia][1] += dedyia;
+      f[ia][2] += dedzia;
+    }
 
-    f[ia][0] += dedxia;
-    f[ia][1] += dedyia;
-    f[ia][2] += dedzia;
-    f[ib][0] += dedxib;
-    f[ib][1] += dedyib;
-    f[ib][2] += dedzib;
-    f[ic][0] += dedxic;
-    f[ic][1] += dedyic;
-    f[ic][2] += dedzic;
-    f[id][0] += dedxid;
-    f[id][1] += dedyid;
-    f[id][2] += dedzid;
-    f[ie][0] += dedxie;
-    f[ie][1] += dedyie;
-    f[ie][2] += dedzie;
-    f[ig][0] += dedxig;
-    f[ig][1] += dedyig;
-    f[ig][2] += dedzig;
+    if (ib < nlocal) {
+      epitorsion += engfraction;
+      f[ib][0] += dedxib;
+      f[ib][1] += dedyib;
+      f[ib][2] += dedzib;
+    }
 
-    // increment the internal virial tensor components
+    if (ic < nlocal) {
+      epitorsion += engfraction;
+      f[ic][0] += dedxic;
+      f[ic][1] += dedyic;
+      f[ic][2] += dedzic;
+    }
 
-    vxterm = dedxid + dedxia + dedxib;
-    vyterm = dedyid + dedyia + dedyib;
-    vzterm = dedzid + dedzia + dedzib;
-    vxx = xdc*vxterm + xcp*dedxip - xqd*dedxiq;
-    vyx = ydc*vxterm + ycp*dedxip - yqd*dedxiq;
-    vzx = zdc*vxterm + zcp*dedxip - zqd*dedxiq;
-    vyy = ydc*vyterm + ycp*dedyip - yqd*dedyiq;
-    vzy = zdc*vyterm + zcp*dedyip - zqd*dedyiq;
-    vzz = zdc*vzterm + zcp*dedzip - zqd*dedziq;
+    if (id < nlocal) {
+      epitorsion += engfraction;
+      f[id][0] += dedxid;
+      f[id][1] += dedyid;
+      f[id][2] += dedzid;
+    }
 
-    virial[0] += vxx;
-    virial[1] += vyy;
-    virial[2] += vzz;
-    virial[3] += vyx;
-    virial[4] += vzx;
-    virial[5] += vzy;
+    if (ie < nlocal) {
+      epitorsion += engfraction;
+      f[ie][0] += dedxie;
+      f[ie][1] += dedyie;
+      f[ie][2] += dedzie;
+    }
+
+    if (ig < nlocal) {
+      epitorsion += engfraction;
+      f[ig][0] += dedxig;
+      f[ig][1] += dedyig;
+      f[ig][2] += dedzig;
+    }
+
+    // virial tensor components
+
+    if (evflag) {
+      nlist = 0;
+      if (ia < nlocal) list[nlist++] = ia;
+      if (ib < nlocal) list[nlist++] = ib;
+      if (ic < nlocal) list[nlist++] = ic;
+      if (id < nlocal) list[nlist++] = id;
+      if (ie < nlocal) list[nlist++] = ie;
+      if (ig < nlocal) list[nlist++] = ig;
+
+      vxterm = dedxid + dedxia + dedxib;
+      vyterm = dedyid + dedyia + dedyib;
+      vzterm = dedzid + dedzia + dedzib;
+      v[0] = xdc*vxterm + xcp*dedxip - xqd*dedxiq;
+      v[1] = ydc*vyterm + ycp*dedyip - yqd*dedyiq;
+      v[2] = zdc*vzterm + zcp*dedzip - zqd*dedziq;
+      v[3] = ydc*vxterm + ycp*dedxip - yqd*dedxiq;
+      v[4] = zdc*vxterm + zcp*dedxip - zqd*dedxiq;
+      v[5] = zdc*vyterm + zcp*dedyip - zqd*dedyiq;
+
+      ev_tally(nlist,list,6.0,e,v);
+    }
   }
 }
 
@@ -543,17 +606,11 @@ void FixPiTorsion::read_data_header(char *line)
   } else if (strstr(line,"pitorsion types")) {
     sscanf(line,"%d",&npitorsion_types);
   } else error->all(FLERR,"Invalid read data header line for fix pitorsion");
-
-  // didn't set in constructor because this fix could be defined
-  // before newton command
-
-  newton_bond = force->newton_bond;
 }
 
 /* ----------------------------------------------------------------------
    unpack N lines in buf from section of data file labeled by keyword
    id_offset is applied to atomID fields if multiple data files are read
-   store PiTorsion interactions as if newton_bond = OFF, even if actually ON
 ------------------------------------------------------------------------- */
 
 void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
@@ -583,7 +640,7 @@ void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
     for (int i = 0; i < n; i++) {
       next = strchr(buf,'\n');
       *next = '\0';
-      sscanf(buf,"%d %g",&itype,&value);
+      sscanf(buf,"%d %lg",&itype,&value);
       if (itype <= 0 || itype > npitorsion_types)
         error->all(FLERR,"Incorrect args for pitorsion coefficients");
       kpit[itype] = value;
@@ -593,7 +650,7 @@ void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
 
   // loop over lines of PiTorsions
   // tokenize the line into values
-  // add PiTorsion to one or more of my atoms, depending on newton_bond
+  // each atom in the PiTorsion stores it
 
   if (which == 0) {
 
@@ -623,8 +680,32 @@ void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
       atom5 += id_offset;
       atom6 += id_offset;
 
-      // atom3 owns the pitorsion when newton_bond on
-
+      if ((m = atom->map(atom1)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
+      }
+      
+      if ((m = atom->map(atom2)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
+      }
+      
       if ((m = atom->map(atom3)) >= 0) {
         if (num_pitorsion[m] == PITORSIONMAX)
           error->one(FLERR,"Too many PiTorsions for one atom");
@@ -638,81 +719,45 @@ void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
         num_pitorsion[m]++;
       }
 
-      if (newton_bond == 0) {
-        if ((m = atom->map(atom1)) >= 0) {
-          if (num_pitorsion[m] == PITORSIONMAX)
-            error->one(FLERR,"Too many PiTorsions for one atom");
-          pitorsion_type[m][num_pitorsion[m]] = itype;
-          pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-          pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-          pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-          pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-          pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-          pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-          num_pitorsion[m]++;
-        }
+      if ((m = atom->map(atom4)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
       }
-
-      if (newton_bond == 0) {
-        if ((m = atom->map(atom2)) >= 0) {
-          if (num_pitorsion[m] == PITORSIONMAX)
-            error->one(FLERR,"Too many PiTorsions for one atom");
-          pitorsion_type[m][num_pitorsion[m]] = itype;
-          pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-          pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-          pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-          pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-          pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-          pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-          num_pitorsion[m]++;
-        }
+      
+      if ((m = atom->map(atom5)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
       }
-
-      if (newton_bond == 0) {
-        if ((m = atom->map(atom4)) >= 0) {
-          if (num_pitorsion[m] == PITORSIONMAX)
-            error->one(FLERR,"Too many PiTorsions for one atom");
-          pitorsion_type[m][num_pitorsion[m]] = itype;
-          pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-          pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-          pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-          pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-          pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-          pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-          num_pitorsion[m]++;
-        }
+      
+      if ((m = atom->map(atom6)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
       }
-
-      if (newton_bond == 0) {
-        if ((m = atom->map(atom5)) >= 0) {
-          if (num_pitorsion[m] == PITORSIONMAX)
-            error->one(FLERR,"Too many PiTorsions for one atom");
-          pitorsion_type[m][num_pitorsion[m]] = itype;
-          pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-          pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-          pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-          pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-          pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-          pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-          num_pitorsion[m]++;
-        }
-      }
-
-      if (newton_bond == 0) {
-        if ((m = atom->map(atom6)) >= 0) {
-          if (num_pitorsion[m] == PITORSIONMAX)
-            error->one(FLERR,"Too many PiTorsions for one atom");
-          pitorsion_type[m][num_pitorsion[m]] = itype;
-          pitorsion_atom1[m][num_pitorsion[m]] = atom1;
-          pitorsion_atom2[m][num_pitorsion[m]] = atom2;
-          pitorsion_atom3[m][num_pitorsion[m]] = atom3;
-          pitorsion_atom4[m][num_pitorsion[m]] = atom4;
-          pitorsion_atom5[m][num_pitorsion[m]] = atom5;
-          pitorsion_atom6[m][num_pitorsion[m]] = atom6;
-          num_pitorsion[m]++;
-        }
-      }
-
+      
       buf = next + 1;
     }
   }
@@ -750,7 +795,7 @@ void FixPiTorsion::write_data_section_size(int mth, int &nx, int &ny)
 
   // PiTorsions section
   // nx = # of PiTorsions owned by my local atoms
-  //   if newton_bond off, atom only owns PiTorsion if it is atom3
+  //   only atom3 owns the PiTorsion in this context
   // ny = 7 columns = type + 6 atom IDs
 
   if (mth == 0) {
diff --git a/src/AMOEBA/fix_pitorsion.h b/src/AMOEBA/fix_pitorsion.h
index 7e3258c66a..718f6407d7 100644
--- a/src/AMOEBA/fix_pitorsion.h
+++ b/src/AMOEBA/fix_pitorsion.h
@@ -68,9 +68,11 @@ class FixPiTorsion : public Fix {
   int nprocs, me;
   int newton_bond, eflag_caller;
   int ilevel_respa;
+  int disable;
   bigint npitorsions;
   int npitorsion_types;
   double epitorsion;
+  double onesixth;
 
   double *kpit;
 
diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index 0f6bb6705c..93a9b412cd 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -52,6 +52,8 @@ ImproperAmoeba::~ImproperAmoeba()
 
 void ImproperAmoeba::compute(int eflag, int vflag)
 {
+  if (disable) return;
+
   int ia,ib,ic,id,n,type;
   double xia,yia,zia,xib,yib,zib,xic,yic,zic,xid,yid,zid;
   double xab,yab,zab,xcb,ycb,zcb,xdb,ydb,zdb,xad,yad,zad,xcd,ycd,zcd;
@@ -63,9 +65,8 @@ void ImproperAmoeba::compute(int eflag, int vflag)
   double dccdxid,dccdyid,dccdzid;
   double deedxia,deedyia,deedzia,deedxic,deedyic,deedzic;
   double deedxid,deedyid,deedzid;
-  double eimproper,fa[3],fb[3],fc[3],fd[3];
+  double fa[3],fb[3],fc[3],fd[3];
 
-  eimproper = 0.0;
   ev_init(eflag,vflag);
 
   double **x = atom->x;
@@ -152,7 +153,6 @@ void ImproperAmoeba::compute(int eflag, int vflag)
     dt4 = dt2 * dt2;
     e = prefactor * k[type] * dt2 * (1.0 + opbend_cubic*dt + opbend_quartic*dt2 + 
                          opbend_pentic*dt3 + opbend_sextic*dt4);
-    eimproper += e;
 
     deddt = k[type] * dt * 
       (2.0 + 3.0*opbend_cubic*dt + 4.0*opbend_quartic*dt2 + 
@@ -285,6 +285,12 @@ void ImproperAmoeba::init_style()
   opbend_quartic = *(double *) pair->extract("opbend_quartic",dim);
   opbend_pentic = *(double *) pair->extract("opbend_pentic",dim);
   opbend_sextic = *(double *) pair->extract("opbend_sextic",dim);
+
+  // check if PairAmoeba disabled improper terms
+
+  int tmp;
+  int flag = *((int *) pair->extract("improper_flag",tmp));
+  disable = flag ? 0 : 1;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/AMOEBA/improper_amoeba.h b/src/AMOEBA/improper_amoeba.h
index b25a60ac47..2c0cbaab6d 100644
--- a/src/AMOEBA/improper_amoeba.h
+++ b/src/AMOEBA/improper_amoeba.h
@@ -36,6 +36,7 @@ class ImproperAmoeba : public Improper {
   void write_data(FILE *);
 
  protected:
+  int disable;
   double opbend_cubic,opbend_quartic,opbend_pentic,opbend_sextic;
   double *k;
 
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 474a764f22..446ca490a1 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -46,7 +46,9 @@ enum{MPOLE_GRID,POLAR_GRID,POLAR_GRIDC,DISP_GRID,INDUCE_GRID,INDUCE_GRIDC};
 enum{MUTUAL,OPT,TCG,DIRECT};
 enum{GEAR,ASPC,LSQR};
 
-#define DELTASTACK 1    // change this when debugged
+#define DELTASTACK 16
+
+#define UIND_DEBUG 0       // also in amoeba_induce.cpp
 
 /* ---------------------------------------------------------------------- */
 
@@ -226,9 +228,7 @@ PairAmoeba::~PairAmoeba()
 
   // DEBUG
 
-  if (me == 0) {
-    if (uind_flag) fclose(fp_uind);
-  }
+  if (me == 0 && UIND_DEBUG) fclose(fp_uind);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -313,7 +313,7 @@ void PairAmoeba::compute(int eflag, int vflag)
     add_onefive_neighbors();
     if (amoeba) find_hydrogen_neighbors();
     find_multipole_neighbors();
-    if (induce_flag && poltyp == MUTUAL && pcgprec) precond_neigh();
+    if (poltyp == MUTUAL && pcgprec) precond_neigh();
   }
 
   // reset KSpace recip matrix if box size/shape change dynamically
@@ -377,18 +377,18 @@ void PairAmoeba::compute(int eflag, int vflag)
 
   // Ewald dispersion, pairwise and long range
 
-  if (hippo && disp_flag) dispersion();
+  if (hippo && (disp_rspace_flag || disp_kspace_flag)) dispersion();
   time4 = MPI_Wtime();
 
   // multipole, pairwise and long range
 
-  if (mpole_flag) multipole();
+  if (mpole_rspace_flag || mpole_kspace_flag) multipole();
   time5 = MPI_Wtime();
 
   // induced dipoles, interative CG relaxation
   // communicate induce() output values needed by ghost atoms
 
-  if (induce_flag) {
+  if (polar_rspace_flag || polar_kspace_flag) {
     induce();
     cfstyle = INDUCE;
     comm->forward_comm_pair(this);
@@ -397,7 +397,7 @@ void PairAmoeba::compute(int eflag, int vflag)
 
   // dipoles, pairwise and long range
 
-  if (polar_flag) polar();
+  if (polar_rspace_flag || polar_kspace_flag) polar();
   time7 = MPI_Wtime();
 
   // charge transfer, pairwise
@@ -522,49 +522,63 @@ void PairAmoeba::allocate()
 
 void PairAmoeba::settings(int narg, char **arg)
 {
-  // for now, allow turn on/off of individual FF terms
-
-  // if (narg) error->all(FLERR,"Illegal pair_style command");
-
   // turn on all FF components by default
   
-  hal_flag = repulse_flag = disp_flag = induce_flag = 
-    polar_flag = mpole_flag = qxfer_flag = 1;
-  rspace_flag = kspace_flag = 1;
+  hal_flag = repulse_flag = qxfer_flag = 1;
+  disp_rspace_flag = disp_kspace_flag = 1;
+  polar_rspace_flag = polar_kspace_flag = 1;
+  mpole_rspace_flag = mpole_kspace_flag = 1;
+  bond_flag = angle_flag = dihedral_flag = improper_flag = 1;
+  urey_flag = pitorsion_flag = xtorsion_flag = 1;
 
-  // turn off debug output by default
+  int newvalue = -1;
 
-  uind_flag = 0;
+  // include only specified FF components
 
-  // process optional args
-  // none turns all FF components off
-  
-  int iarg = 0;
-  while (iarg < narg) {
-    if (strcmp(arg[iarg],"none") == 0) {
-      hal_flag = repulse_flag = disp_flag = induce_flag = 
-        polar_flag = mpole_flag = qxfer_flag = 0;
-      rspace_flag = kspace_flag = 0;
-    }
-    else if (strcmp(arg[iarg],"hal") == 0) hal_flag = 1;
-    else if (strcmp(arg[iarg],"repulse") == 0) repulse_flag = 1;
-    else if (strcmp(arg[iarg],"disp") == 0) disp_flag = 1;
-    else if (strcmp(arg[iarg],"induce") == 0) induce_flag = 1;
-    else if (strcmp(arg[iarg],"polar") == 0) polar_flag = 1;
-    else if (strcmp(arg[iarg],"mpole") == 0) mpole_flag = 1;
-    else if (strcmp(arg[iarg],"qxfer") == 0) qxfer_flag = 1;
-    
-    else if (strcmp(arg[iarg],"rspace") == 0) rspace_flag = 1;
-    else if (strcmp(arg[iarg],"kspace") == 0) kspace_flag = 1;
-    else if (strcmp(arg[iarg],"no-rspace") == 0) rspace_flag = 0;
-    else if (strcmp(arg[iarg],"no-kspace") == 0) kspace_flag = 0;
+  if (narg && (strcmp(arg[0],"include") == 0)) {
+    newvalue = 1;
+    hal_flag = repulse_flag = qxfer_flag = 0;
+    disp_rspace_flag = disp_kspace_flag = 0;
+    polar_rspace_flag = polar_kspace_flag = 0;
+    mpole_rspace_flag = mpole_kspace_flag = 0;
+    bond_flag = angle_flag = dihedral_flag = improper_flag = 0;
+    urey_flag = pitorsion_flag = xtorsion_flag = 0;
 
-    // DEBUG flags
-    
-    else if (strcmp(arg[iarg],"uind") == 0) uind_flag = 1;
-    
+  // exclude only specified FF components
+
+  } else if (narg && (strcmp(arg[0],"exclude") == 0)) {
+    newvalue = 0;
+
+  } else if (narg) error->all(FLERR,"Illegal pair_style command");
+
+  if (narg == 0) return;
+
+  // toggle components to include or exclude
+
+  for (int iarg = 1; iarg < narg; iarg++) {
+    if (strcmp(arg[iarg],"hal") == 0) hal_flag = newvalue;
+    else if (strcmp(arg[iarg],"repulse") == 0) repulse_flag = newvalue;
+    else if (strcmp(arg[iarg],"qxfer") == 0) qxfer_flag = newvalue;
+    else if (strcmp(arg[iarg],"disp") == 0) 
+      disp_rspace_flag = disp_kspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"disp/rspace") == 0) disp_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"disp/kspace") == 0) disp_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"polar") == 0) 
+      polar_rspace_flag = polar_kspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"polar/rspace") == 0) polar_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"polar/kspace") == 0) polar_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"mpole") == 0) 
+      mpole_rspace_flag = mpole_kspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"mpole/rspace") == 0) mpole_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"mpole/kspace") == 0) mpole_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"bond") == 0) bond_flag = newvalue;
+    else if (strcmp(arg[iarg],"angle") == 0) angle_flag = newvalue;
+    else if (strcmp(arg[iarg],"dihedral") == 0) dihedral_flag = newvalue;
+    else if (strcmp(arg[iarg],"improper") == 0) improper_flag = newvalue;
+    else if (strcmp(arg[iarg],"urey") == 0) urey_flag = newvalue;
+    else if (strcmp(arg[iarg],"pitorsion") == 0) pitorsion_flag = newvalue;
+    else if (strcmp(arg[iarg],"xtorsion") == 0) xtorsion_flag = newvalue;
     else error->all(FLERR,"Illegal pair_style command");
-    iarg++;
   }
 }
 
@@ -677,14 +691,9 @@ void PairAmoeba::init_style()
   //if (!force->special_onefive)
   //  error->all(FLERR,"Pair style amoeba/hippo requires special_bonds one/five be set");
 
-  // b/c induce computes fopt,foptp used by polar
-
-  if (kspace_flag && optorder && polar_flag && !induce_flag)
-    error->all(FLERR,"Pair amoeba with optorder requires induce and polar together");
-
   // b/c polar uses mutipole virial terms
 
-  if (kspace_flag && apewald == aeewald && polar_flag && !mpole_flag)
+  if (apewald == aeewald && polar_kspace_flag && !mpole_kspace_flag)
     error->all(FLERR,
 	       "Pair amoeba with apewald = aeewald requires mpole and polar together");
     
@@ -979,7 +988,7 @@ void PairAmoeba::init_style()
   if (me == 0) {
     char fname[32];
     sprintf(fname,"tmp.uind.kspace.%d",nprocs);
-    if (uind_flag) fp_uind = fopen(fname,"w");
+    if (UIND_DEBUG) fp_uind = fopen(fname,"w");
   }
 }
 
@@ -1078,22 +1087,17 @@ double PairAmoeba::init_one(int i, int j)
     choose(REPULSE);
     cutoff = MAX(cutoff,sqrt(off2));
   }
-  if (disp_flag) {
+  if (disp_rspace_flag || disp_kspace_flag) {
     if (use_dewald) choose(DISP_LONG);
     else choose(DISP);
     cutoff = MAX(cutoff,sqrt(off2));
   }
-  if (mpole_flag) {
+  if (mpole_rspace_flag || mpole_kspace_flag) {
     if (use_ewald) choose(MPOLE_LONG);
     else choose(MPOLE);
     cutoff = MAX(cutoff,sqrt(off2));
   }
-  if (induce_flag) {
-    if (use_ewald) choose(POLAR_LONG);
-    else choose(POLAR);
-    cutoff = MAX(cutoff,sqrt(off2));
-  }
-  if (polar_flag) {
+  if (polar_rspace_flag || polar_kspace_flag) {
     if (use_ewald) choose(POLAR_LONG);
     else choose(POLAR);
     cutoff = MAX(cutoff,sqrt(off2));
@@ -2112,6 +2116,13 @@ void PairAmoeba::zero_energy_force_virial()
 void *PairAmoeba::extract(const char *str, int &dim)
 {
   dim = 0;
+  if (strcmp(str,"bond_flag") == 0) return (void *) &bond_flag;
+  if (strcmp(str,"angle_flag") == 0) return (void *) &angle_flag;
+  if (strcmp(str,"dihedral_flag") == 0) return (void *) &dihedral_flag;
+  if (strcmp(str,"improper_flag") == 0) return (void *) &improper_flag;
+  if (strcmp(str,"urey_flag") == 0) return (void *) &urey_flag;
+  if (strcmp(str,"pitorsion_flag") == 0) return (void *) &pitorsion_flag;
+
   if (strcmp(str,"opbend_cubic") == 0) return (void *) &opbend_cubic;
   if (strcmp(str,"opbend_quartic") == 0) return (void *) &opbend_quartic;
   if (strcmp(str,"opbend_pentic") == 0) return (void *) &opbend_pentic;
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 607c261695..342e0c5205 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -75,12 +75,12 @@ class PairAmoeba : public Pair {
 
   // turn on/off components of force field
 
-  int hal_flag,repulse_flag,disp_flag,induce_flag,polar_flag,mpole_flag,qxfer_flag;
-  int rspace_flag,kspace_flag;
-
-  // DEBUG flags
-
-  int uind_flag;
+  int hal_flag,repulse_flag,qxfer_flag;
+  int disp_rspace_flag,disp_kspace_flag;
+  int polar_rspace_flag,polar_kspace_flag;
+  int mpole_rspace_flag,mpole_kspace_flag;
+  int bond_flag,angle_flag,dihedral_flag,improper_flag;
+  int urey_flag,pitorsion_flag,xtorsion_flag;
 
   // DEBUG timers
 
diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp
index 1a4c525ac6..d056b2aea9 100644
--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@@ -24,10 +24,10 @@
 #include "neighbor.h"
 #include "comm.h"
 #include "force.h"
+#include "pair.h"
 #include "memory.h"
 #include "error.h"
 
-
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -53,6 +53,8 @@ BondClass2::~BondClass2()
 
 void BondClass2::compute(int eflag, int vflag)
 {
+  if (disable) return;
+
   int i1,i2,n,type;
   double delx,dely,delz,ebond,fbond;
   double rsq,r,dr,dr2,dr3,dr4,de_bond;
@@ -155,6 +157,22 @@ void BondClass2::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients");
 }
 
+/* ---------------------------------------------------------------------- */
+
+void BondClass2::init_style()
+{
+  // check if PairAmoeba disabled bond terms
+
+  Pair *pair = force->pair_match("amoeba",1,0);
+
+  if (!pair) disable = 0;
+  else {
+    int tmp;
+    int flag = *((int *) pair->extract("bond_flag",tmp));
+    disable = flag ? 0 : 1;
+  }
+}
+
 /* ----------------------------------------------------------------------
    return an equilbrium bond length
 ------------------------------------------------------------------------- */
diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h
index 75c1d52c1f..d9f7cafedd 100644
--- a/src/CLASS2/bond_class2.h
+++ b/src/CLASS2/bond_class2.h
@@ -30,6 +30,7 @@ class BondClass2 : public Bond {
   virtual ~BondClass2();
   virtual void compute(int, int);
   virtual void coeff(int, char **);
+  void init_style();
   double equilibrium_distance(int);
   void write_restart(FILE *);
   virtual void read_restart(FILE *);
@@ -39,6 +40,7 @@ class BondClass2 : public Bond {
 
  protected:
   double *r0, *k2, *k3, *k4;
+  int disable;
 
   void allocate();
 };
diff --git a/src/EXTRA-MOLECULE/dihedral_fourier.cpp b/src/EXTRA-MOLECULE/dihedral_fourier.cpp
index b88c866e7c..1dcbdf4563 100644
--- a/src/EXTRA-MOLECULE/dihedral_fourier.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_fourier.cpp
@@ -24,12 +24,12 @@
 #include "comm.h"
 #include "neighbor.h"
 #include "force.h"
+#include "pair.h"
 #include "update.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -70,6 +70,8 @@ DihedralFourier::~DihedralFourier()
 
 void DihedralFourier::compute(int eflag, int vflag)
 {
+  if (disable) return;
+
   int i1,i2,i3,i4,i,j,m,n,type;
   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
   double edihedral,f1[3],f2[3],f3[3],f4[3];
@@ -327,13 +329,28 @@ void DihedralFourier::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients");
 }
 
+/* ---------------------------------------------------------------------- */
+
+void DihedralFourier::init_style()
+{
+  // check if PairAmoeba disabled dihedral terms
+
+  Pair *pair = force->pair_match("amoeba",1,0);
+
+  if (!pair) disable = 0;
+  else {
+    int tmp;
+    int flag = *((int *) pair->extract("dihedral_flag",tmp));
+    disable = flag ? 0 : 1;
+  }
+}
+
 /* ----------------------------------------------------------------------
    proc 0 writes out coeffs to restart file
 ------------------------------------------------------------------------- */
 
 void DihedralFourier::write_restart(FILE *fp)
 {
-
   fwrite(&nterms[1],sizeof(int),atom->ndihedraltypes,fp);
   for (int i = 1; i <= atom->ndihedraltypes; i++) {
     fwrite(k[i],sizeof(double),nterms[i],fp);
diff --git a/src/EXTRA-MOLECULE/dihedral_fourier.h b/src/EXTRA-MOLECULE/dihedral_fourier.h
index 557d4b5277..208cf2099f 100644
--- a/src/EXTRA-MOLECULE/dihedral_fourier.h
+++ b/src/EXTRA-MOLECULE/dihedral_fourier.h
@@ -30,6 +30,7 @@ class DihedralFourier : public Dihedral {
   virtual ~DihedralFourier();
   virtual void compute(int, int);
   void coeff(int, char **);
+  void init_style();
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_data(FILE *);
@@ -39,6 +40,7 @@ class DihedralFourier : public Dihedral {
   int **multiplicity;
   int *nterms;
   int implicit, weightflag;
+  int disable;
 
   void allocate();
 };

From 90b33a1a3af2b8d62b634a106ef1f36a398746f2 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 10 Mar 2022 16:41:58 -0700
Subject: [PATCH 084/585] changed bookkeeping of forces

---
 examples/amoeba/in.ubiquitin            |   9 --
 examples/amoeba/in.water_box.amoeba     |   9 --
 examples/amoeba/in.water_box.hippo      |   9 --
 examples/amoeba/in.water_dimer.amoeba   |   9 --
 examples/amoeba/in.water_dimer.hippo    |   9 --
 examples/amoeba/in.water_hexamer.amoeba |   9 --
 examples/amoeba/in.water_hexamer.hippo  |   9 --
 src/AMOEBA/amoeba_charge_transfer.cpp   |  13 +--
 src/AMOEBA/amoeba_dispersion.cpp        |  21 +++--
 src/AMOEBA/amoeba_hal.cpp               |  37 ++++----
 src/AMOEBA/amoeba_multipole.cpp         |  25 ++---
 src/AMOEBA/amoeba_polar.cpp             |  45 ++++-----
 src/AMOEBA/amoeba_repulsion.cpp         |  15 +--
 src/AMOEBA/pair_amoeba.cpp              | 119 +++++++-----------------
 src/AMOEBA/pair_amoeba.h                |   4 +-
 15 files changed, 116 insertions(+), 226 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 6f7d605af0..8603398ac0 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -38,15 +38,6 @@ compute virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# DEBUG: setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
 # zero step run
 
 run              0
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index da816783f7..961a81d8b4 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -33,15 +33,6 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# DEBUG: setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
 # zero step run
 
 run             0
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 4c11bc66d0..5f8dc1efd3 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -33,15 +33,6 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# DEBUG: setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
 # zero step run
 
 run             0
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index 1573f87df8..fbeded4837 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -33,15 +33,6 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# DEBUG: setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
 # zero step run
 
 run             0
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index c94900c929..59ff9cc5a7 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -33,15 +33,6 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# DEBUG: setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
 # zero step run
 
 run             0
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index b50d0f25df..5f02dbd41d 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -33,15 +33,6 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# DEBUG: setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
 # zero step run
 
 run             0
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index c3ece34c23..3ba2379326 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -33,15 +33,6 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-# DEBUG: setup force components this way so can dump them
-
-fix             fhal all store/state 0 fx fy fz
-fix             frepulse all store/state 0 fx fy fz
-fix             fdisp all store/state 0 fx fy fz
-fix             fpolar all store/state 0 fx fy fz
-fix             fmpole all store/state 0 fx fy fz
-fix             fqxfer all store/state 0 fx fy fz
-
 # zero step run
 
 run             0
diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
index b815d06f83..5a7ee5b877 100644
--- a/src/AMOEBA/amoeba_charge_transfer.cpp
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -57,6 +57,7 @@ void PairAmoeba::charge_transfer()
   // owned atoms
 
   double **x = atom->x;
+  double **f = atom->f;
   int nlocal = atom->nlocal;
 
   // neigh list
@@ -138,12 +139,12 @@ void PairAmoeba::charge_transfer()
 
       // increment the total charge transfer energy and derivatives
 
-      fqxfer[i][0] -= frcx;
-      fqxfer[i][1] -= frcy;
-      fqxfer[i][2] -= frcz;
-      fqxfer[j][0] += frcx;
-      fqxfer[j][1] += frcy;
-      fqxfer[j][2] += frcz;
+      f[i][0] -= frcx;
+      f[i][1] -= frcy;
+      f[i][2] -= frcz;
+      f[j][0] += frcx;
+      f[j][1] += frcy;
+      f[j][2] += frcz;
 
       // increment the internal virial tensor components
 
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index d19bceb14a..adda139ab0 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -99,6 +99,7 @@ void PairAmoeba::dispersion_real()
   // owned atoms
   
   double **x = atom->x;
+  double **f = atom->f;
   int nlocal = atom->nlocal;
 
   // neigh list
@@ -202,12 +203,12 @@ void PairAmoeba::dispersion_real()
       dedx = de * xr;
       dedy = de * yr;
       dedz = de * zr;
-      fdisp[i][0] += dedx;
-      fdisp[i][1] += dedy;
-      fdisp[i][2] += dedz;
-      fdisp[j][0] -= dedx;
-      fdisp[j][1] -= dedy;
-      fdisp[j][2] -= dedz;
+      f[i][0] += dedx;
+      f[i][1] += dedy;
+      f[i][2] += dedz;
+      f[j][0] -= dedx;
+      f[j][1] -= dedy;
+      f[j][2] -= dedz;
 
       // increment the internal virial tensor components
 
@@ -270,6 +271,7 @@ void PairAmoeba::dispersion_kspace()
   // owned atoms
 
   double **x = atom->x;
+  double **f = atom->f;
   int nlocal = atom->nlocal;
 
   double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
@@ -405,15 +407,14 @@ void PairAmoeba::dispersion_kspace()
     }
 
     fi = csix[iclass];
-    fdisp[m][0] += fi * (recip[0][0]*de1 + recip[0][1]*de2 + recip[0][2]*de3);
-    fdisp[m][1] += fi * (recip[1][0]*de1 + recip[1][1]*de2 + recip[1][2]*de3);
-    fdisp[m][2] += fi * (recip[2][0]*de1 + recip[2][1]*de2 + recip[2][2]*de3);
+    f[m][0] += fi * (recip[0][0]*de1 + recip[0][1]*de2 + recip[0][2]*de3);
+    f[m][1] += fi * (recip[1][0]*de1 + recip[1][1]*de2 + recip[1][2]*de3);
+    f[m][2] += fi * (recip[2][0]*de1 + recip[2][1]*de2 + recip[2][2]*de3);
   }
 
   // account for the energy and virial correction terms
 
   term = csixpr * aewald*aewald*aewald / denom0;
-
   
   if (me == 0) {
     edisp -= term;
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index 3cf69f2536..98cb3605b1 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -61,6 +61,7 @@ void PairAmoeba::hal()
   // owned atoms
 
   double **x = atom->x;
+  double **f = atom->f;
   int nlocal = atom->nlocal;
 
   // neigh list
@@ -158,31 +159,31 @@ void PairAmoeba::hal()
 		   "ghost comm is too short");
       
       if (i == iv) {
-        fhal[i][0] += dedx;
-        fhal[i][1] += dedy;
-        fhal[i][2] += dedz;
+        f[i][0] += dedx;
+        f[i][1] += dedy;
+        f[i][2] += dedz;
       } else {
-        fhal[i][0] += dedx*redi;
-        fhal[i][1] += dedy*redi;
-        fhal[i][2] += dedz*redi;
-        fhal[iv][0] += dedx*rediv;
-        fhal[iv][1] += dedy*rediv;
-        fhal[iv][2] += dedz*rediv;
+        f[i][0] += dedx*redi;
+        f[i][1] += dedy*redi;
+        f[i][2] += dedz*redi;
+        f[iv][0] += dedx*rediv;
+        f[iv][1] += dedy*rediv;
+        f[iv][2] += dedz*rediv;
       }
 
       if (j == jv) {
-        fhal[j][0] -= dedx;
-        fhal[j][1] -= dedy;
-        fhal[j][2] -= dedz;
+        f[j][0] -= dedx;
+        f[j][1] -= dedy;
+        f[j][2] -= dedz;
       } else {
         redj = kred[jclass];
         redjv = 1.0 - redj;
-        fhal[j][0] -= dedx*redj;
-        fhal[j][1] -= dedy*redj;
-        fhal[j][2] -= dedz*redj;
-        fhal[jv][0] -= dedx*redjv;
-        fhal[jv][1] -= dedy*redjv;
-        fhal[jv][2] -= dedz*redjv;
+        f[j][0] -= dedx*redj;
+        f[j][1] -= dedy*redj;
+        f[j][2] -= dedz*redj;
+        f[jv][0] -= dedx*redjv;
+        f[jv][1] -= dedy*redjv;
+        f[jv][2] -= dedz*redjv;
       }
 
       // increment the internal virial tensor components
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 894a1df835..3e976acbf3 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -509,18 +509,18 @@ void PairAmoeba::multipole_real()
 
       // increment force-based gradient and torque on first site
 
-      fmpole[i][0] += frcx;
-      fmpole[i][1] += frcy;
-      fmpole[i][2] += frcz;
+      f[i][0] += frcx;
+      f[i][1] += frcy;
+      f[i][2] += frcz;
       tq[i][0] += ttmi[0];
       tq[i][1] += ttmi[1];
       tq[i][2] += ttmi[2];
 
       // increment force-based gradient and torque on second site
 
-      fmpole[j][0] -= frcx;
-      fmpole[j][1] -= frcy;
-      fmpole[j][2] -= frcz;
+      f[j][0] -= frcx;
+      f[j][1] -= frcy;
+      f[j][2] -= frcz;
       tq[j][0] += ttmk[0];
       tq[j][1] += ttmk[1];
       tq[j][2] += ttmk[2];
@@ -558,7 +558,7 @@ void PairAmoeba::multipole_real()
   // resolve site torques then increment forces and virial
 
   for (i = 0; i < nlocal; i++) {
-    torque2force(i,tq[i],fix,fiy,fiz,fmpole);  
+    torque2force(i,tq[i],fix,fiy,fiz,f);  
 
     iz = zaxis2local[i];
     ix = xaxis2local[i];
@@ -637,6 +637,7 @@ void PairAmoeba::multipole_kspace()
   // owned atoms
 
   double **x = atom->x;
+  double **f = atom->f;
   int nlocal = atom->nlocal;
 
   double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
@@ -806,12 +807,12 @@ void PairAmoeba::multipole_kspace()
     h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;  // matvec?
     h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
     h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
-    fmpole[i][0] += h1;
-    fmpole[i][1] += h2;
-    fmpole[i][2] += h3;
+    f[i][0] += h1;
+    f[i][1] += h2;
+    f[i][2] += h3;
   }
   empole += 0.5*e;
-  //printf("mpole_force %g %g %g \n", fmpole[0][0], fmpole[0][1], fmpole[0][2]);
+  //printf("mpole_force %g %g %g \n", f[0][0], f[0][1], f[0][2]);
   
   // augment the permanent multipole virial contributions
 
@@ -849,7 +850,7 @@ void PairAmoeba::multipole_kspace()
       cmp[i][7]*cphi[i][4] + cmp[i][9]*cphi[i][8] - 
       cmp[i][7]*cphi[i][5] - cmp[i][8]*cphi[i][9];
 
-    torque2force(i,tem,fix,fiy,fiz,fmpole);
+    torque2force(i,tem,fix,fiy,fiz,f);
 
     iz = zaxis2local[i];
     ix = xaxis2local[i];
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index 83a07caa2e..cac2492df1 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -68,6 +68,7 @@ void PairAmoeba::polar()
   // owned atoms
 
   double **x = atom->x;
+  double **f = atom->f;
   int nlocal = atom->nlocal;
 
   // set the energy unit conversion factor
@@ -101,7 +102,7 @@ void PairAmoeba::polar()
     tep[1] = term * (diz*uix-dix*uiz);
     tep[2] = term * (dix*uiy-diy*uix);
 
-    torque2force(i,tep,fix,fiy,fiz,fpolar);
+    torque2force(i,tep,fix,fiy,fiz,f);
 
     iz = zaxis2local[i];
     ix = xaxis2local[i];
@@ -277,6 +278,7 @@ void PairAmoeba::polar_real()
   pval = atom->dvector[index_pval];
 
   double **x = atom->x;
+  double **f = atom->f;
   int nlocal = atom->nlocal;
   int nall = nlocal + atom->nghost;
 
@@ -1138,12 +1140,12 @@ void PairAmoeba::polar_real()
       
       // increment force-based gradient on the interaction sites
       
-      fpolar[i][0] -= frcx;
-      fpolar[i][1] -= frcy;
-      fpolar[i][2] -= frcz;
-      fpolar[j][0] += frcx;
-      fpolar[j][1] += frcy;
-      fpolar[j][2] += frcz;
+      f[i][0] -= frcx;
+      f[i][1] -= frcy;
+      f[i][2] -= frcz;
+      f[j][0] += frcx;
+      f[j][1] += frcy;
+      f[j][2] += frcz;
 
       // increment the virial due to pairwise Cartesian forces
       
@@ -1197,7 +1199,7 @@ void PairAmoeba::polar_real()
       qiyz*dufld[i][3] - qixz*dufld[i][4] + 
       2.0*qixy*(dufld[i][0]-dufld[i][2]) + (qiyy-qixx)*dufld[i][1];
 
-    torque2force(i,tep,fix,fiy,fiz,fpolar);
+    torque2force(i,tep,fix,fiy,fiz,f);
     
     iz = zaxis2local[i];
     ix = xaxis2local[i];
@@ -1280,6 +1282,7 @@ void PairAmoeba::polar_kspace()
   // owned atoms
 
   double **x = atom->x;
+  double **f = atom->f;
   int nlocal = atom->nlocal;
 
   double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
@@ -1515,9 +1518,9 @@ void PairAmoeba::polar_kspace()
     h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;
     h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
     h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
-    fpolar[i][0] += h1;
-    fpolar[i][1] += h2;
-    fpolar[i][2] += h3;
+    f[i][0] += h1;
+    f[i][1] += h2;
+    f[i][2] += h3;
   }
 
   // set the potential to be the induced dipole average
@@ -1604,7 +1607,7 @@ void PairAmoeba::polar_kspace()
       2.0*(cmp[i][5]-cmp[i][4])*cphidp[i][7] + cmp[i][7]*cphidp[i][4] + 
       cmp[i][9]*cphidp[i][8] - cmp[i][7]*cphidp[i][5] - cmp[i][8]*cphidp[i][9];
     
-    torque2force(i,tep,fix,fiy,fiz,fpolar);
+    torque2force(i,tep,fix,fiy,fiz,f);
 
     iz = zaxis2local[i];
     ix = xaxis2local[i];
@@ -1669,9 +1672,9 @@ void PairAmoeba::polar_kspace()
           h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
           h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
 
-          fpolar[i][0] += copm[k+m+1]*h1;
-          fpolar[i][1] += copm[k+m+1]*h2;
-          fpolar[i][2] += copm[k+m+1]*h3;
+          f[i][0] += copm[k+m+1]*h1;
+          f[i][1] += copm[k+m+1]*h2;
+          f[i][2] += copm[k+m+1]*h3;
 
           for (j = 1; j < 4; j++) {
             cphid[j] = 0.0;
@@ -1759,9 +1762,9 @@ void PairAmoeba::polar_kspace()
         h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;
         h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
         h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
-        fpolar[i][0] += h1;
-        fpolar[i][1] += h2;
-        fpolar[i][2] += h3;
+        f[i][0] += h1;
+        f[i][1] += h2;
+        f[i][2] += h3;
 
         for (j = 1; j < 4; j++) {
           cphid[j] = 0.0;
@@ -1835,9 +1838,9 @@ void PairAmoeba::polar_kspace()
         h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;  // matvec
         h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
         h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
-        fpolar[i][0] += h1;
-        fpolar[i][1] += h2;
-        fpolar[i][2] += h3;
+        f[i][0] += h1;
+        f[i][1] += h2;
+        f[i][2] += h3;
 
         for (j = 1; j < 4; j++) {
           cphid[j] = 0.0;
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index 11c4f821c2..2823a82de2 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -91,6 +91,7 @@ void PairAmoeba::repulsion()
   // owned atoms
 
   double **x = atom->x;
+  double **f = atom->f;
   int nlocal = atom->nlocal;
 
   // zero repulsion torque on owned + ghost atoms
@@ -337,18 +338,18 @@ void PairAmoeba::repulsion()
       
       // increment force-based gradient and torque on atom I
 
-      frepulse[i][0] += frcx;
-      frepulse[i][1] += frcy;
-      frepulse[i][2] += frcz;
+      f[i][0] += frcx;
+      f[i][1] += frcy;
+      f[i][2] += frcz;
       tq[i][0] += ttri[0];
       tq[i][1] += ttri[1];
       tq[i][2] += ttri[2];
 
       // increment force-based gradient and torque on atom J
 
-      frepulse[j][0] -= frcx;
-      frepulse[j][1] -= frcy;
-      frepulse[j][2] -= frcz;
+      f[j][0] -= frcx;
+      f[j][1] -= frcy;
+      f[j][2] -= frcz;
       tq[j][0] += ttrk[0];
       tq[j][1] += ttrk[1];
       tq[j][2] += ttrk[2];
@@ -389,7 +390,7 @@ void PairAmoeba::repulsion()
   // resolve site torques then increment forces and virial
 
   for (i = 0; i < nlocal; i++) {
-    torque2force(i,tq[i],fix,fiy,fiz,frepulse);
+    torque2force(i,tq[i],fix,fiy,fiz,f);
 
     iz = zaxis2local[i];
     ix = xaxis2local[i];
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 446ca490a1..3c38eff7fe 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -247,9 +247,18 @@ void PairAmoeba::compute(int eflag, int vflag)
   evdwl = 0.0;
   ev_init(eflag,vflag);
 
-  // zero internal energy, force, virial terms
+  // zero energy/virial components
 
-  zero_energy_force_virial();
+  ehal = erepulse = edisp = epolar = empole = eqxfer = 0.0;
+
+  for (int i = 0; i < 6; i++) {
+    virhal[i] = 0.0;
+    virrepulse[i] = 0.0;
+    virdisp[i] = 0.0;
+    virpolar[i] = 0.0;
+    virmpole[i] = 0.0;
+    virqxfer[i] = 0.0;
+  }
 
   // grow local vectors and arrays if necessary
 
@@ -414,15 +423,6 @@ void PairAmoeba::compute(int eflag, int vflag)
   nlocal = atom->nlocal;
   int nall = nlocal + atom->nghost;
 
-  for (int i = 0; i < nall; i++) {
-    f[i][0] = fhal[i][0] + frepulse[i][0] + fdisp[i][0] + 
-      fmpole[i][0] + fpolar[i][0] + fqxfer[i][0];
-    f[i][1] = fhal[i][1] + frepulse[i][1] + fdisp[i][1] + 
-      fmpole[i][1] + fpolar[i][1] + fqxfer[i][1];
-    f[i][2] = fhal[i][2] + frepulse[i][2] + fdisp[i][2] + 
-      fmpole[i][2] + fpolar[i][2] + fqxfer[i][2];
-  }
-
   for (int i = 0; i < 6; i++)
     virial[i] = virhal[i] + virrepulse[i] + virdisp[i] + 
       virpolar[i] + virmpole[i] + virqxfer[i];
@@ -553,6 +553,8 @@ void PairAmoeba::settings(int narg, char **arg)
 
   if (narg == 0) return;
 
+  if (narg < 2) error->all(FLERR,"Illegal pair_style command");
+
   // toggle components to include or exclude
 
   for (int iarg = 1; iarg < narg; iarg++) {
@@ -728,19 +730,6 @@ void PairAmoeba::init_style()
   if (index_pval < 0 || !flag || cols) 
     error->all(FLERR,"Pair amoeba pval is not defined");
 
-  // check for fix store/state commands that stores force components
-
-  ifhal = modify->find_fix("fhal");
-  ifrepulse = modify->find_fix("frepulse");
-  ifdisp = modify->find_fix("fdisp");
-  ifpolar = modify->find_fix("fpolar");
-  ifmpole = modify->find_fix("fmpole");
-  ifqxfer = modify->find_fix("fqxfer");
-
-  if (ifhal < 0 || ifrepulse < 0 || ifdisp < 0 || 
-      ifpolar < 0 || ifmpole < 0 || ifqxfer < 0)
-    error->all(FLERR,"Pair amoeba fix store/state commands not defined");
-
   // -------------------------------------------------------------------
   // one-time initializations
   // can't do earlier b/c need all atoms to exist
@@ -1079,33 +1068,26 @@ double PairAmoeba::init_one(int i, int j)
 {
   double cutoff = 0.0;
 
-  if (hal_flag) {
-    choose(VDWL);
-    cutoff = MAX(cutoff,sqrt(off2));
-  }
-  if (repulse_flag) {
-    choose(REPULSE);
-    cutoff = MAX(cutoff,sqrt(off2));
-  }
-  if (disp_rspace_flag || disp_kspace_flag) {
-    if (use_dewald) choose(DISP_LONG);
-    else choose(DISP);
-    cutoff = MAX(cutoff,sqrt(off2));
-  }
-  if (mpole_rspace_flag || mpole_kspace_flag) {
-    if (use_ewald) choose(MPOLE_LONG);
-    else choose(MPOLE);
-    cutoff = MAX(cutoff,sqrt(off2));
-  }
-  if (polar_rspace_flag || polar_kspace_flag) {
-    if (use_ewald) choose(POLAR_LONG);
-    else choose(POLAR);
-    cutoff = MAX(cutoff,sqrt(off2));
-  }
-  if (qxfer_flag) {
-    choose(QFER);
-    cutoff = MAX(cutoff,sqrt(off2));
-  }
+  choose(VDWL);
+  cutoff = MAX(cutoff,sqrt(off2));
+
+  choose(REPULSE);
+  cutoff = MAX(cutoff,sqrt(off2));
+
+  if (use_dewald) choose(DISP_LONG);
+  else choose(DISP);
+  cutoff = MAX(cutoff,sqrt(off2));
+
+  if (use_ewald) choose(MPOLE_LONG);
+  else choose(MPOLE);
+  cutoff = MAX(cutoff,sqrt(off2));
+
+  if (use_ewald) choose(POLAR_LONG);
+  else choose(POLAR);
+  cutoff = MAX(cutoff,sqrt(off2));
+
+  choose(QFER);
+  cutoff = MAX(cutoff,sqrt(off2));
 
   return cutoff;
 }
@@ -2076,41 +2058,6 @@ void PairAmoeba::mix()
   }
 }
 
-/* ----------------------------------------------------------------------
-   zero internal energy and virial terms
-------------------------------------------------------------------------- */
-
-void PairAmoeba::zero_energy_force_virial()
-{
-  ehal = erepulse = edisp = epolar = empole = eqxfer = 0.0;
-
-  fhal = modify->fix[ifhal]->array_atom;
-  frepulse = modify->fix[ifrepulse]->array_atom;
-  fdisp = modify->fix[ifdisp]->array_atom;
-  fpolar = modify->fix[ifpolar]->array_atom;
-  fmpole = modify->fix[ifmpole]->array_atom;
-  fqxfer = modify->fix[ifqxfer]->array_atom;
-
-  int nlocal = atom->nlocal;
-  int nall = nlocal + atom->nghost;
-
-  memset(&fhal[0][0],0,3*nall*sizeof(double));
-  memset(&frepulse[0][0],0,3*nall*sizeof(double));
-  memset(&fdisp[0][0],0,3*nall*sizeof(double));
-  memset(&fpolar[0][0],0,3*nall*sizeof(double));
-  memset(&fmpole[0][0],0,3*nall*sizeof(double));
-  memset(&fqxfer[0][0],0,3*nall*sizeof(double));
-
-  for (int i = 0; i < 6; i++) {
-    virhal[i] = 0.0;
-    virrepulse[i] = 0.0;
-    virdisp[i] = 0.0;
-    virpolar[i] = 0.0;
-    virmpole[i] = 0.0;
-    virqxfer[i] = 0.0;
-  }
-}
-
 /* ---------------------------------------------------------------------- */
 
 void *PairAmoeba::extract(const char *str, int &dim)
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 342e0c5205..7812395b07 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -87,11 +87,9 @@ class PairAmoeba : public Pair {
   double time_init,time_hal,time_repulse,time_disp;
   double time_mpole,time_induce,time_polar,time_qxfer;
   
-  // energy, force, and virial components
+  // energy/virial components
 
-  int ifhal,ifrepulse,ifdisp,ifpolar,ifmpole,ifqxfer;
   double ehal,erepulse,edisp,epolar,empole,eqxfer;
-  double **fhal,**frepulse,**fdisp,**fpolar,**fmpole,**fqxfer;
   double virhal[6],virrepulse[6],virdisp[6],virpolar[6],virmpole[6],virqxfer[6];
 
   // scalar values defined in force-field file

From f7f8deb70b3331b275e0a8812d185eeda5f0f30d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 11 Mar 2022 07:24:18 -0700
Subject: [PATCH 085/585] amoeba vs hippo settings

---
 src/AMOEBA/pair_amoeba.cpp | 107 ++++++++++++++++++++++---------------
 1 file changed, 64 insertions(+), 43 deletions(-)

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 3c38eff7fe..b28c0405a4 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -41,7 +41,7 @@ using namespace LAMMPS_NS;
 enum{INDUCE,RSD,SETUP_AMOEBA,SETUP_HIPPO,KMPOLE,AMGROUP,PVAL};  // forward comm
 enum{FIELD,ZRSD,TORQUE,UFLD};                                   // reverse comm
 enum{ARITHMETIC,GEOMETRIC,CUBIC_MEAN,R_MIN,SIGMA,DIAMETER,HARMONIC,HHG,W_H};
-enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+enum{HAL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
 enum{MPOLE_GRID,POLAR_GRID,POLAR_GRIDC,DISP_GRID,INDUCE_GRID,INDUCE_GRIDC};
 enum{MUTUAL,OPT,TCG,DIRECT};
 enum{GEAR,ASPC,LSQR};
@@ -481,20 +481,24 @@ void PairAmoeba::compute(int eflag, int vflag)
     utils::logmesg(lmp,"\nAMEOBA/HIPPO timing info:\n");
     utils::logmesg(lmp,"  Init   time: {:.6g} {:.6g}\n",
                    time_init,time_init/time_amtot);
-    utils::logmesg(lmp,"  Hal    time: {:.6g} {:.6g}\n",
-                   time_hal,time_hal/time_amtot*100);
-    utils::logmesg(lmp,"  Repls  time: {:.6g} {:.6g}\n",
-                   time_repulse,time_repulse/time_amtot*100);
-    utils::logmesg(lmp,"  Disp   time: {:.6g} {:.6g}\n",
-                   time_disp,time_disp/time_amtot*100);
+    if (amoeba)
+      utils::logmesg(lmp,"  Hal    time: {:.6g} {:.6g}\n",
+                     time_hal,time_hal/time_amtot*100);
+    if (hippo)
+      utils::logmesg(lmp,"  Repls  time: {:.6g} {:.6g}\n",
+                     time_repulse,time_repulse/time_amtot*100);
+    if (hippo)
+      utils::logmesg(lmp,"  Disp   time: {:.6g} {:.6g}\n",
+                     time_disp,time_disp/time_amtot*100);
     utils::logmesg(lmp,"  Mpole  time: {:.6g} {:.6g}\n",
                    time_mpole,time_mpole/time_amtot*100);
     utils::logmesg(lmp,"  Induce time: {:.6g} {:.6g}\n",
                    time_induce,time_induce/time_amtot*100);
     utils::logmesg(lmp,"  Polar  time: {:.6g} {:.6g}\n",
                    time_polar,time_polar/time_amtot*100);
-    utils::logmesg(lmp,"  Qxfer  time: {:.6g} {:.6g}\n",
-                   time_qxfer,time_qxfer/time_amtot*100);
+    if (hippo)
+      utils::logmesg(lmp,"  Qxfer  time: {:.6g} {:.6g}\n",
+                     time_qxfer,time_qxfer/time_amtot*100);
     utils::logmesg(lmp,"  Total  time: {:.6g}\n\n",time_amtot);
   }
 }
@@ -988,32 +992,41 @@ void PairAmoeba::init_style()
 void PairAmoeba::print_settings(FILE *fp)
 {
   fprintf(fp,"AMOEBA/HIPPO force field settings\n");
-  choose(VDWL);
-  fprintf(fp,"  vdwl: cut %g taper %g vscale %g %g %g %g\n",
-	  sqrt(off2),sqrt(cut2),
-	  special_hal[1],special_hal[2],special_hal[3],special_hal[4]);
+
+  if (amoeba) {
+    choose(HAL);
+    fprintf(fp,"  hal: cut %g taper %g vscale %g %g %g %g\n",
+            sqrt(off2),sqrt(cut2),
+            special_hal[1],special_hal[2],special_hal[3],special_hal[4]);
+  }
+
+  if (hippo) {
+    choose(REPULSE);
+    fprintf(fp,"  repulsion: cut %g taper %g rscale %g %g %g %g\n",
+            sqrt(off2),sqrt(cut2),
+            special_repel[1],special_repel[2],special_repel[3],special_repel[4]);
+  }
   
-  choose(REPULSE);
-  fprintf(fp,"  repulsion: cut %g taper %g rscale %g %g %g %g\n",
-	  sqrt(off2),sqrt(cut2),
-	  special_repel[1],special_repel[2],special_repel[3],special_repel[4]);
+  if (hippo) {
+    choose(QFER);
+    fprintf(fp,"  qxfer: cut %g taper %g mscale %g %g %g %g\n",
+            sqrt(off2),sqrt(cut2),
+            special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+  }
   
-  choose(QFER);
-  fprintf(fp,"  qxfer: cut %g taper %g mscale %g %g %g %g\n",
-	  sqrt(off2),sqrt(cut2),
-	  special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
-  
-  if (use_dewald) {
-    choose(DISP_LONG);
-    fprintf(fp,"  dispersion: cut %g aewald %g bsorder %d "
-	    "FFT %d %d %d dspscale %g %g %g %g\n",
-	    sqrt(off2),aewald,bsdorder,ndfft1,ndfft2,ndfft3,
-	    special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
-  } else {
-    choose(DISP);
-    fprintf(fp,"  dispersion: cut %g aewald %g dspscale %g %g %g %g\n",
-	    sqrt(off2),aewald,
-	    special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
+  if (hippo) {
+    if (use_dewald) {
+      choose(DISP_LONG);
+      fprintf(fp,"  dispersion: cut %g aewald %g bsorder %d "
+              "FFT %d %d %d dspscale %g %g %g %g\n",
+              sqrt(off2),aewald,bsdorder,ndfft1,ndfft2,ndfft3,
+              special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
+    } else {
+      choose(DISP);
+      fprintf(fp,"  dispersion: cut %g aewald %g dspscale %g %g %g %g\n",
+              sqrt(off2),aewald,
+              special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
+    }
   }
   
   if (use_ewald) {
@@ -1068,15 +1081,21 @@ double PairAmoeba::init_one(int i, int j)
 {
   double cutoff = 0.0;
 
-  choose(VDWL);
-  cutoff = MAX(cutoff,sqrt(off2));
+  if (amoeba) {
+    choose(HAL);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
 
-  choose(REPULSE);
-  cutoff = MAX(cutoff,sqrt(off2));
+  if (hippo) {
+    choose(REPULSE);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
 
-  if (use_dewald) choose(DISP_LONG);
-  else choose(DISP);
-  cutoff = MAX(cutoff,sqrt(off2));
+  if (hippo) {
+    if (use_dewald) choose(DISP_LONG);
+    else choose(DISP);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
 
   if (use_ewald) choose(MPOLE_LONG);
   else choose(MPOLE);
@@ -1086,8 +1105,10 @@ double PairAmoeba::init_one(int i, int j)
   else choose(POLAR);
   cutoff = MAX(cutoff,sqrt(off2));
 
-  choose(QFER);
-  cutoff = MAX(cutoff,sqrt(off2));
+  if (hippo) {
+    choose(QFER);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
 
   return cutoff;
 }
@@ -1910,7 +1931,7 @@ void PairAmoeba::choose(int which)
 
   // short-range only terms
   
-  if (which == VDWL) {
+  if (which == HAL) {
     off = vdwcut;
     cut = vdwtaper;
   } else if (which == REPULSE) {

From fd980e8fe0d14eedbff3ac9b232a54e072e6774b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 11 Mar 2022 11:12:59 -0700
Subject: [PATCH 086/585] support for writing data files to fix pitorsion

---
 src/AMOEBA/fix_pitorsion.cpp | 15 +++++++++++++++
 1 file changed, 15 insertions(+)

diff --git a/src/AMOEBA/fix_pitorsion.cpp b/src/AMOEBA/fix_pitorsion.cpp
index b474c34202..7679458a7f 100644
--- a/src/AMOEBA/fix_pitorsion.cpp
+++ b/src/AMOEBA/fix_pitorsion.cpp
@@ -812,8 +812,12 @@ void FixPiTorsion::write_data_section_size(int mth, int &nx, int &ny)
   // PiTorsion Coeffs section
   // nx = # of PiTorsion types
   // ny = 2 columns = PiTorsion type + value
+  // only proc 0 returns a non-zero nx
 
   } else if (mth == 1) {
+    if (me == 0) nx = npitorsion_types;
+    else nx = 0;
+    ny = 2;
   }
 }
 
@@ -853,8 +857,17 @@ void FixPiTorsion::write_data_section_pack(int mth, double **buf)
   // PiTorsion Coeffs section
   // 1st column = pitorsion type
   // 2nd column = value
+  // only proc 0 returns any data
 
   } else if (mth == 1) {
+    if (me) return;
+
+    int n = 0;
+    for (i = 1; i <= npitorsion_types; i++) {
+      buf[n][0] = ubuf(i).d;
+      buf[n][1] = kpit[i];
+      n += 2;
+    }
   }
 }
 
@@ -893,6 +906,8 @@ void FixPiTorsion::write_data_section(int mth, FILE *fp,
   // PiTorsion Coeffs section
 
   } else if (mth == 1) {
+    for (int i = 0; i < n; i++)
+      fprintf(fp,"%d %g\n",(int) ubuf(buf[i][0]).i,buf[i][1]);
   }
 }
 

From b48d35d3db9a5a795b88df306a475e9e03d8e438 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 14 Mar 2022 12:23:01 -0600
Subject: [PATCH 087/585] initial version of fix bitorsion

---
 src/AMOEBA/fix_bitorsion.cpp | 1135 ++++++++++++++++++++++++++++++++++
 src/AMOEBA/fix_bitorsion.h   |  136 ++++
 src/AMOEBA/fix_pitorsion.cpp |   20 +-
 src/AMOEBA/fix_pitorsion.h   |    2 +-
 src/AMOEBA/pair_amoeba.cpp   |    7 +-
 src/AMOEBA/pair_amoeba.h     |    2 +-
 6 files changed, 1285 insertions(+), 17 deletions(-)
 create mode 100644 src/AMOEBA/fix_bitorsion.cpp
 create mode 100644 src/AMOEBA/fix_bitorsion.h

diff --git a/src/AMOEBA/fix_bitorsion.cpp b/src/AMOEBA/fix_bitorsion.cpp
new file mode 100644
index 0000000000..2fe63c08dd
--- /dev/null
+++ b/src/AMOEBA/fix_bitorsion.cpp
@@ -0,0 +1,1135 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_bitorsion.h"
+
+#include <cmath>
+
+#include <cstring>
+#include "atom.h"
+#include "update.h"
+#include "respa.h"
+#include "domain.h"
+#include "force.h"
+#include "pair.h"
+#include "comm.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+
+#define BITORSIONMAX 6   // max # of BiTorsion terms stored by one atom
+#define LISTDELTA 10000
+#define LB_FACTOR 1.5
+
+// NOTE: extra until figure things out
+
+int tnx(int k) {
+  return 0;
+}
+int tny(int k) {
+  return 0;
+}
+int ttx(int i, int j) {
+  return 0;
+}
+int tty(int i, int j) {
+  return 0;
+}
+int ttxy(int i,int j) {
+  return 0;
+}
+double tbf(int i,int j) {
+  return 0.0;
+}
+double tbx(int i,int j) {
+  return 0.0;
+}
+double tby(int i,int j) {
+  return 0.0;
+}
+double tbxy(int i,int j) {
+  return 0.0;
+}
+
+void chkttor(int ib, int ic, int id, int sign, double value1, double value2) {
+}
+
+void bcuint1(double *ftt, double *ft1, double *ft2, double *ft12,
+             double x1l, double x1u, double y1l, double y1u, 
+             double value1, double value2, 
+             double e, double dedang1, double dedang2) {
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixBiTorsion::FixBiTorsion(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg),
+  bitorsion_list(nullptr), num_bitorsion(nullptr), bitorsion_type(nullptr),
+  bitorsion_atom1(nullptr), bitorsion_atom2(nullptr), bitorsion_atom3(nullptr),
+  bitorsion_atom4(nullptr), bitorsion_atom5(nullptr)
+{
+  if (narg != 4) error->all(FLERR,"Illegal fix bitorsion command");
+
+  restart_global = 1;
+  restart_peratom = 1;
+  energy_global_flag = energy_peratom_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
+  thermo_energy = thermo_virial = 1;
+  centroidstressflag = CENTROID_NOTAVAIL;
+  peratom_freq = 1;
+  scalar_flag = 1;
+  global_freq = 1;
+  extscalar = 1;
+  extvector = 1;
+  wd_header = 1;
+  wd_section = 1;
+  respa_level_support = 1;
+  ilevel_respa = 0;
+
+  MPI_Comm_rank(world,&me);
+  MPI_Comm_size(world,&nprocs);
+
+  // read and setup BiTorsion grid data
+
+  read_grid_map(arg[3]);
+
+  // perform initial allocation of atom-based arrays
+
+  num_bitorsion = nullptr;
+  bitorsion_type = nullptr;
+  bitorsion_atom1 = nullptr;
+  bitorsion_atom2 = nullptr;
+  bitorsion_atom3 = nullptr;
+  bitorsion_atom4 = nullptr;
+  bitorsion_atom5 = nullptr;
+
+  // register with Atom class
+
+  nmax_previous = 0;
+  grow_arrays(atom->nmax);
+  atom->add_callback(Atom::GROW);
+  atom->add_callback(Atom::RESTART);
+
+  // list of all bitorsions to compute on this proc
+
+  nbitorsion_list = 0;
+  max_bitorsion_list = 0;
+  bitorsion_list = nullptr;
+}
+
+/* --------------------------------------------------------------------- */
+
+FixBiTorsion::~FixBiTorsion()
+{
+  // unregister callbacks to this fix from Atom class
+
+  atom->delete_callback(id,Atom::GROW);
+  atom->delete_callback(id,Atom::RESTART);
+
+  // per-atom data
+
+  memory->destroy(num_bitorsion);
+  memory->destroy(bitorsion_type);
+  memory->destroy(bitorsion_atom1);
+  memory->destroy(bitorsion_atom2);
+  memory->destroy(bitorsion_atom3);
+  memory->destroy(bitorsion_atom4);
+  memory->destroy(bitorsion_atom5);
+
+  // local list of bitorsions to compute
+
+  memory->destroy(bitorsion_list);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixBiTorsion::setmask()
+{
+  int mask = 0;
+  mask |= PRE_NEIGHBOR;
+  mask |= PRE_REVERSE;
+  mask |= POST_FORCE;
+  mask |= POST_FORCE_RESPA;
+  mask |= MIN_POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixBiTorsion::init()
+{
+  if (utils::strmatch(update->integrate_style,"^respa")) {
+    ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
+    if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
+  }
+
+  // check if PairAmoeba disabled bitorsion terms
+
+  Pair *pair = force->pair_match("amoeba",1,0);
+
+  if (!pair) disable = 0;
+  else {
+    int tmp;
+    int flag = *((int *) pair->extract("bitorsion_flag",tmp));
+    disable = flag ? 0 : 1;
+  }
+
+  // constant
+
+  onefifth = 0.2;
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixBiTorsion::setup(int vflag)
+{
+  pre_neighbor();
+
+  if (utils::strmatch(update->integrate_style,"^verlet"))
+    post_force(vflag);
+  else {
+    ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
+    post_force_respa(vflag,ilevel_respa,0);
+    ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa);
+  }
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixBiTorsion::setup_pre_neighbor()
+{
+  pre_neighbor();
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixBiTorsion::setup_pre_reverse(int eflag, int vflag)
+{
+  pre_reverse(eflag,vflag);
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixBiTorsion::min_setup(int vflag)
+{
+  pre_neighbor();
+  post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+   create local list of bitorsions
+   if one or more atoms in bitorsion are on this proc,
+     this proc lists the bitorsion exactly once
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::pre_neighbor()
+{
+  int i,m,atom1,atom2,atom3,atom4,atom5;
+
+  // guesstimate initial length of local bitorsion list
+  // if nbitorsions was not set (due to read_restart, no read_data),
+  //   then list will grow by LISTDELTA chunks
+
+  if (max_bitorsion_list == 0) {
+    if (nprocs == 1) max_bitorsion_list = nbitorsions;
+    else max_bitorsion_list = 
+           static_cast<int> (LB_FACTOR*nbitorsions/nprocs);
+    memory->create(bitorsion_list,max_bitorsion_list,6,
+                   "bitorsion:bitorsion_list");
+  }
+
+  int nlocal = atom->nlocal;
+  nbitorsion_list = 0;
+
+  for (i = 0; i < nlocal; i++) {
+    for (m = 0; m < num_bitorsion[i]; m++) {
+      atom1 = atom->map(bitorsion_atom1[i][m]);
+      atom2 = atom->map(bitorsion_atom2[i][m]);
+      atom3 = atom->map(bitorsion_atom3[i][m]);
+      atom4 = atom->map(bitorsion_atom4[i][m]);
+      atom5 = atom->map(bitorsion_atom5[i][m]);
+
+      if (atom1 == -1 || atom2 == -1 || atom3 == -1 ||
+          atom4 == -1 || atom5 == -1)
+        error->one(FLERR,"BiTorsion atoms {} {} {} {} {} {} missing on "
+                   "proc {} at step {}",
+                   bitorsion_atom1[i][m],bitorsion_atom2[i][m],
+                   bitorsion_atom3[i][m],bitorsion_atom4[i][m],
+                   bitorsion_atom5[i][m],me,update->ntimestep);
+      atom1 = domain->closest_image(i,atom1);
+      atom2 = domain->closest_image(i,atom2);
+      atom3 = domain->closest_image(i,atom3);
+      atom4 = domain->closest_image(i,atom4);
+      atom5 = domain->closest_image(i,atom5);
+
+      if (i <= atom1 && i <= atom2 && i <= atom3 &&
+          i <= atom4 && i <= atom5) {
+        if (nbitorsion_list == max_bitorsion_list) {
+          max_bitorsion_list += LISTDELTA;
+          memory->grow(bitorsion_list,max_bitorsion_list,6,
+                       "bitorsion:bitorsion_list");
+        }
+        bitorsion_list[nbitorsion_list][0] = atom1;
+        bitorsion_list[nbitorsion_list][1] = atom2;
+        bitorsion_list[nbitorsion_list][2] = atom3;
+        bitorsion_list[nbitorsion_list][3] = atom4;
+        bitorsion_list[nbitorsion_list][4] = atom5;
+        bitorsion_list[nbitorsion_list][6] = bitorsion_type[i][m];
+        nbitorsion_list++;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   store eflag, so can use it in post_force to tally per-atom energies
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::pre_reverse(int eflag, int /*vflag*/)
+{
+  eflag_caller = eflag;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixBiTorsion::post_force(int vflag)
+{
+  if (disable) return;
+
+  int ia,ib,ic,id,ie;
+  int nlo,nhi,nt;
+  int xlo,ylo;
+  int pos1,pos2;
+  double e,fgrp,sign;
+  double angle1,angle2;
+  double value1,value2;
+  double cosine1,cosine2;
+  double xt,yt,zt,rt2;
+  double xu,yu,zu,ru2;
+  double xv,yv,zv,rv2;
+  double rtru,rurv;
+  double x1l,x1u;
+  double y1l,y1u;
+  double xia,yia,zia;
+  double xib,yib,zib;
+  double xic,yic,zic;
+  double xid,yid,zid;
+  double xie,yie,zie;
+  double xba,yba,zba;
+  double xdc,ydc,zdc;
+  double xcb,ycb,zcb;
+  double xed,yed,zed;
+  double rcb,rdc;
+  double xca,yca,zca;
+  double xdb,ydb,zdb;
+  double xec,yec,zec;
+  double dedang1,dedang2;
+  double dedxt,dedyt,dedzt;
+  double dedxu,dedyu,dedzu;
+  double dedxu2,dedyu2,dedzu2;
+  double dedxv2,dedyv2,dedzv2;
+  double dedxia,dedyia,dedzia;
+  double dedxib,dedyib,dedzib;
+  double dedxic,dedyic,dedzic;
+  double dedxid,dedyid,dedzid;
+  double dedxib2,dedyib2,dedzib2;
+  double dedxic2,dedyic2,dedzic2;
+  double dedxid2,dedyid2,dedzid2;
+  double dedxie2,dedyie2,dedzie2;
+  double vxx,vyy,vzz;
+  double vyx,vzx,vzy;
+  double vxx2,vyy2,vzz2;
+  double vyx2,vzx2,vzy2;
+  double ftt[4],ft12[4];
+  double ft1[4],ft2[4];
+
+  // NOTE: extra until figure everything out
+
+  int k,btype;
+  double radian;
+  double engfraction;
+  int nlist,list[6];
+  double v[6];
+
+  // END of NOTE
+
+  ebitorsion = 0.0;
+  int eflag = eflag_caller;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  for (int n = 0; n < nbitorsion_list; n++) {
+
+    ia = bitorsion_list[n][0];
+    ib = bitorsion_list[n][1];
+    ic = bitorsion_list[n][2];
+    id = bitorsion_list[n][3];
+    ie = bitorsion_list[n][4];
+
+    // NOTE: is a btype ever needed, maybe as index into spline tables?
+
+    btype = bitorsion_list[n][5];
+
+    xia = x[ia][0];
+    yia = x[ia][1];
+    zia = x[ia][2];
+    xib = x[ib][0];
+    yib = x[ib][1];
+    zib = x[ib][2];
+    xic = x[ic][0];
+    yic = x[ic][1];
+    zic = x[ic][2];
+    xid = x[id][0];
+    yid = x[id][1];
+    zid = x[id][2];
+    xie = x[ie][0];
+    yie = x[ie][1];
+    zie = x[ie][2];
+
+    xba = xib - xia;
+    yba = yib - yia;
+    zba = zib - zia;
+    xcb = xic - xib;
+    ycb = yic - yib;
+    zcb = zic - zib;
+    xdc = xid - xic;
+    ydc = yid - yic;
+    zdc = zid - zic;
+    xed = xie - xid;
+    yed = yie - yid;
+    zed = zie - zid;
+
+    xt = yba*zcb - ycb*zba;
+    yt = zba*xcb - zcb*xba;
+    zt = xba*ycb - xcb*yba;
+    xu = ycb*zdc - ydc*zcb;
+    yu = zcb*xdc - zdc*xcb;
+    zu = xcb*ydc - xdc*ycb;
+
+    rt2 = xt*xt + yt*yt + zt*zt;
+    ru2 = xu*xu + yu*yu + zu*zu;
+    rtru = sqrt(rt2 * ru2);
+    xv = ydc*zed - yed*zdc;
+    yv = zdc*xed - zed*xdc;
+    zv = xdc*yed - xed*ydc;
+    rv2 = xv*xv + yv*yv + zv*zv;
+    rurv = sqrt(ru2 * rv2);
+
+    if (rtru <= 0.0 || rurv <= 0.0) continue;
+
+    rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
+    cosine1 = (xt*xu + yt*yu + zt*zu) / rtru;
+    cosine1 = MIN(1.0,MAX(-1.0,cosine1));
+    angle1 = radian * acos(cosine1);
+    sign = xba*xu + yba*yu + zba*zu;
+    if (sign < 0.0)  angle1 = -angle1;
+    value1 = angle1;
+
+    rdc = sqrt(xdc*xdc + ydc*ydc + zdc*zdc);
+    cosine2 = (xu*xv + yu*yv + zu*zv) / rurv;
+    cosine2 = MIN(1.0,MAX(-1.0,cosine2));
+    angle2 = radian * acos(cosine2);
+    sign = xcb*xv + ycb*yv + zcb*zv;
+    if (sign < 0.0)  angle2 = -angle2;
+    value2 = angle2;
+
+    // check for inverted chirality at the central atom
+
+    chkttor(ib,ic,id,sign,value1,value2);
+
+    // use bicubic interpolation to compute spline values
+    // NOTE: need to worry about C vs Fortran indexing
+    //       both here and in the methods called
+    // NOTE: make sure pos1 and pos2 are ints
+
+    nlo = 1;
+    nhi = tnx(k);
+    while (nhi-nlo > 1) {
+      nt = (nhi+nlo) / 2;
+      if (ttx(nt,k) > value1) nhi = nt;
+      else nlo = nt;
+    }
+
+    xlo = nlo;
+    nlo = 1;
+    nhi = tny(k);
+    while (nhi-nlo > 1) {
+      nt = (nhi + nlo)/2;
+      if (tty(nt,k) > value2) nhi = nt;
+      else nlo = nt;
+    }
+       
+    ylo = nlo;
+    x1l = ttx(xlo,k);
+    x1u = ttx(xlo+1,k);
+    y1l = tty(ylo,k);
+    y1u = tty(ylo+1,k);
+    pos2 = ylo*tnx(k) + xlo;
+    pos1 = pos2 - tnx(k);
+
+    ftt[0] = tbf(pos1,k);
+    ftt[1] = tbf(pos1+1,k);
+    ftt[2] = tbf(pos2+1,k);
+    ftt[3] = tbf(pos2,k);
+
+    ft1[0] = tbx(pos1,k);
+    ft1[1] = tbx(pos1+1,k);
+    ft1[2] = tbx(pos2+1,k);
+    ft1[3] = tbx(pos2,k);
+
+    ft2[0] = tby(pos1,k);
+    ft2[1] = tby(pos1+1,k);
+    ft2[2] = tby(pos2+1,k);
+    ft2[3] = tby(pos2,k);
+
+    ft12[0] = tbxy(pos1,k);
+    ft12[1] = tbxy(pos1+1,k);
+    ft12[2] = tbxy(pos2+1,k);
+    ft12[3] = tbxy(pos2,k);
+
+    bcuint1(ftt,ft1,ft2,ft12,x1l,x1u,y1l,y1u,value1,value2,
+            e,dedang1,dedang2);
+
+    // NOTE: remove ttorunit if 1.0 ?
+    // NOTE: what are radian units ?
+    // NOTE: value of sign is set twice above ??
+
+    double ttorunit = 1.0;
+    e *= ttorunit;
+    dedang1 = sign * ttorunit * radian * dedang1;
+    dedang2 = sign * ttorunit * radian * dedang2;
+
+    // fraction of energy for each atom
+
+    engfraction = e * onefifth;
+
+    // chain rule terms for first angle derivative components
+
+    xca = xic - xia;
+    yca = yic - yia;
+    zca = zic - zia;
+    xdb = xid - xib;
+    ydb = yid - yib;
+    zdb = zid - zib;
+
+    dedxt = dedang1 * (yt*zcb - ycb*zt) / (rt2*rcb);
+    dedyt = dedang1 * (zt*xcb - zcb*xt) / (rt2*rcb);
+    dedzt = dedang1 * (xt*ycb - xcb*yt) / (rt2*rcb);
+    dedxu = -dedang1 * (yu*zcb - ycb*zu) / (ru2*rcb);
+    dedyu = -dedang1 * (zu*xcb - zcb*xu) / (ru2*rcb);
+    dedzu = -dedang1 * (xu*ycb - xcb*yu) / (ru2*rcb);
+    
+    // compute first derivative components for first angle
+
+    dedxia = zcb*dedyt - ycb*dedzt;
+    dedyia = xcb*dedzt - zcb*dedxt;
+    dedzia = ycb*dedxt - xcb*dedyt;
+    dedxib = yca*dedzt - zca*dedyt + zdc*dedyu - ydc*dedzu;
+    dedyib = zca*dedxt - xca*dedzt + xdc*dedzu - zdc*dedxu;
+    dedzib = xca*dedyt - yca*dedxt + ydc*dedxu - xdc*dedyu;
+    dedxic = zba*dedyt - yba*dedzt + ydb*dedzu - zdb*dedyu;
+    dedyic = xba*dedzt - zba*dedxt + zdb*dedxu - xdb*dedzu;
+    dedzic = yba*dedxt - xba*dedyt + xdb*dedyu - ydb*dedxu;
+    dedxid = zcb*dedyu - ycb*dedzu;
+    dedyid = xcb*dedzu - zcb*dedxu;
+    dedzid = ycb*dedxu - xcb*dedyu;
+
+    // chain rule terms for second angle derivative components
+    
+    xec = xie - xic;
+    yec = yie - yic;
+    zec = zie - zic;
+    
+    dedxu2 = dedang2 * (yu*zdc - ydc*zu) / (ru2*rdc);
+    dedyu2 = dedang2 * (zu*xdc - zdc*xu) / (ru2*rdc);
+    dedzu2 = dedang2 * (xu*ydc - xdc*yu) / (ru2*rdc);
+    dedxv2 = -dedang2 * (yv*zdc - ydc*zv) / (rv2*rdc);
+    dedyv2 = -dedang2 * (zv*xdc - zdc*xv) / (rv2*rdc);
+    dedzv2 = -dedang2 * (xv*ydc - xdc*yv) / (rv2*rdc);
+      
+    // compute first derivative components for second angle
+
+    dedxib2 = zdc*dedyu2 - ydc*dedzu2;
+    dedyib2 = xdc*dedzu2 - zdc*dedxu2;
+    dedzib2 = ydc*dedxu2 - xdc*dedyu2;
+    dedxic2 = ydb*dedzu2 - zdb*dedyu2 + zed*dedyv2 - yed*dedzv2;
+    dedyic2 = zdb*dedxu2 - xdb*dedzu2 + xed*dedzv2 - zed*dedxv2;
+    dedzic2 = xdb*dedyu2 - ydb*dedxu2 + yed*dedxv2 - xed*dedyv2;
+    dedxid2 = zcb*dedyu2 - ycb*dedzu2 + yec*dedzv2 - zec*dedyv2;
+    dedyid2 = xcb*dedzu2 - zcb*dedxu2 + zec*dedxv2 - xec*dedzv2;
+    dedzid2 = ycb*dedxu2 - xcb*dedyu2 + xec*dedyv2 - yec*dedxv2;
+    dedxie2 = zdc*dedyv2 - ydc*dedzv2;
+    dedyie2 = xdc*dedzv2 - zdc*dedxv2;
+    dedzie2 = ydc*dedxv2 - xdc*dedyv2;
+
+    // increment the torsion-torsion energy and gradient
+
+    if (ia < nlocal) {
+      ebitorsion += engfraction;
+      f[ia][0] += dedxia;
+      f[ia][1] += dedyia;
+      f[ia][2] += dedzia;
+    }
+
+    if (ib < nlocal) {
+      ebitorsion += engfraction;
+      f[ib][0] += dedxib + dedxib2;
+      f[ib][1] += dedyib + dedyib2;
+      f[ib][2] += dedzib + dedzib2;
+    }
+
+    if (ic < nlocal) {
+      ebitorsion += engfraction;
+      f[ic][0] += dedxic + dedxic2;
+      f[ic][1] += dedyic + dedyic2;
+      f[ic][2] += dedzic + dedzic2;
+    }
+
+    if (id < nlocal) {
+      ebitorsion += engfraction;
+      f[id][0] += dedxid + dedxid2;
+      f[id][1] += dedyid + dedyid2;
+      f[id][2] += dedzid + dedzid2;
+    }
+
+    if (ie < nlocal) {
+      ebitorsion += engfraction;
+      f[ie][0] += dedxie2;
+      f[ie][1] += dedyie2;
+      f[ie][2] += dedzie2;
+    }
+
+    // increment the internal virial tensor components
+
+    if (evflag) {
+      nlist = 0;
+      if (ia < nlocal) list[nlist++] = ia;
+      if (ib < nlocal) list[nlist++] = ib;
+      if (ic < nlocal) list[nlist++] = ic;
+      if (id < nlocal) list[nlist++] = id;
+      if (ie < nlocal) list[nlist++] = ie;
+
+      vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid;
+      vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid;
+      vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid;
+      vyy = ycb*(dedyic+dedyid) - yba*dedyia + ydc*dedyid;
+      vzy = zcb*(dedyic+dedyid) - zba*dedyia + zdc*dedyid;
+      vzz = zcb*(dedzic+dedzid) - zba*dedzia + zdc*dedzid;
+      vxx2 = xdc*(dedxid2+dedxie2) - xcb*dedxib2 + xed*dedxie2;
+      vyx2 = ydc*(dedxid2+dedxie2) - ycb*dedxib2 + yed*dedxie2;
+      vzx2 = zdc*(dedxid2+dedxie2) - zcb*dedxib2 + zed*dedxie2;
+      vyy2 = ydc*(dedyid2+dedyie2) - ycb*dedyib2 + yed*dedyie2;
+      vzy2 = zdc*(dedyid2+dedyie2) - zcb*dedyib2 + zed*dedyie2;
+      vzz2 = zdc*(dedzid2+dedzie2) - zcb*dedzib2 + zed*dedzie2;
+    
+      v[0] += vxx + vxx2;
+      v[1] += vyy + vyy2;
+      v[2] += vzz + vzz2;
+      v[3] += vyx + vyx2;
+      v[4] += vzx + vzx2;
+      v[5] += vzy + vzy2;
+      
+      ev_tally(nlist,list,5.0,e,v);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixBiTorsion::post_force_respa(int vflag, int ilevel, int /*iloop*/)
+{
+  if (ilevel == ilevel_respa) post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixBiTorsion::min_post_force(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+   energy of BiTorision term
+------------------------------------------------------------------------- */
+
+double FixBiTorsion::compute_scalar()
+{
+  double all;
+  MPI_Allreduce(&ebitorsion,&all,1,MPI_DOUBLE,MPI_SUM,world);
+  return all;
+}
+
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+// methods to read BiTorsion potential file, perform interpolation
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+
+void FixBiTorsion::read_grid_map(char *bitorsion_file)
+{
+  int MAXLINE = 1024;
+  char linebuf[MAXLINE];
+  char *chunk,*line;
+  int i1, i2, i3, i4, i5, i6, j1, j2, j3, j4, j5, j6, counter;
+
+  FILE *fp = nullptr;
+  if (me == 0) {
+    fp = utils::open_potential(bitorsion_file,lmp,nullptr);
+    if (fp == nullptr)
+      error->one(FLERR,"Cannot open fix cmap file {}: {}",
+                 bitorsion_file, utils::getsyserror());
+
+  }
+
+  int done;
+
+  while (!done) {
+    // only read on rank 0 and broadcast to all other ranks
+    if (me == 0)
+      done = (fgets(linebuf,MAXLINE,fp) == nullptr);
+
+    MPI_Bcast(&done,1,MPI_INT,0,world);
+    if (done) continue;
+
+    MPI_Bcast(linebuf,MAXLINE,MPI_CHAR,0,world);
+
+    // remove leading whitespace
+    line = linebuf;
+    while (line && (*line == ' ' || *line == '\t' || *line == '\r')) ++line;
+
+    // skip if empty line or comment
+    if (!line || *line =='\n' || *line == '\0' || *line == '#') continue;
+  }
+
+  if (me == 0) fclose(fp);
+}
+
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+// methods to read and write data file
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+
+void FixBiTorsion::read_data_header(char *line)
+{
+  if (strstr(line,"bitorsions")) {
+    sscanf(line,BIGINT_FORMAT,&nbitorsions);
+  } else error->all(FLERR,"Invalid read data header line for fix bitorsion");
+}
+
+/* ----------------------------------------------------------------------
+   unpack N lines in buf from section of data file labeled by keyword
+   id_offset is applied to atomID fields if multiple data files are read
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::read_data_section(char *keyword, int n, char *buf,
+                                     tagint id_offset)
+{
+  int m,tmp,itype;
+  tagint atom1,atom2,atom3,atom4,atom5;
+  char *next;
+
+  next = strchr(buf,'\n');
+  *next = '\0';
+  int nwords = utils::count_words(utils::trim_comment(buf));
+  *next = '\n';
+
+  if (nwords != 7)
+    error->all(FLERR,"Incorrect {} format in data file",keyword);
+
+  // loop over lines of BiTorsions
+  // tokenize the line into values
+  // each atom in the BiTorsion stores it
+
+  for (int i = 0; i < n; i++) {
+    next = strchr(buf,'\n');
+    *next = '\0';
+    sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
+           " " TAGINT_FORMAT " " TAGINT_FORMAT,
+           &tmp,&itype,&atom1,&atom2,&atom3,&atom4,&atom5);
+
+    atom1 += id_offset;
+    atom2 += id_offset;
+    atom3 += id_offset;
+    atom4 += id_offset;
+    atom5 += id_offset;
+
+    if ((m = atom->map(atom1)) >= 0) {
+      if (num_bitorsion[m] == BITORSIONMAX)
+        error->one(FLERR,"Too many BIORSIONS for one atom");
+      bitorsion_type[m][num_bitorsion[m]] = itype;
+      bitorsion_atom1[m][num_bitorsion[m]] = atom1;
+      bitorsion_atom2[m][num_bitorsion[m]] = atom2;
+      bitorsion_atom3[m][num_bitorsion[m]] = atom3;
+      bitorsion_atom4[m][num_bitorsion[m]] = atom4;
+      bitorsion_atom5[m][num_bitorsion[m]] = atom5;
+      num_bitorsion[m]++;
+    }
+
+    if ((m = atom->map(atom2)) >= 0) {
+      if (num_bitorsion[m] == BITORSIONMAX)
+        error->one(FLERR,"Too many BIORSIONS for one atom");
+      bitorsion_type[m][num_bitorsion[m]] = itype;
+      bitorsion_atom1[m][num_bitorsion[m]] = atom1;
+      bitorsion_atom2[m][num_bitorsion[m]] = atom2;
+      bitorsion_atom3[m][num_bitorsion[m]] = atom3;
+      bitorsion_atom4[m][num_bitorsion[m]] = atom4;
+      bitorsion_atom5[m][num_bitorsion[m]] = atom5;
+      num_bitorsion[m]++;
+    }
+
+    if ((m = atom->map(atom3)) >= 0) {
+      if (num_bitorsion[m] == BITORSIONMAX)
+        error->one(FLERR,"Too many BIORSIONS for one atom");
+      bitorsion_type[m][num_bitorsion[m]] = itype;
+      bitorsion_atom1[m][num_bitorsion[m]] = atom1;
+      bitorsion_atom2[m][num_bitorsion[m]] = atom2;
+      bitorsion_atom3[m][num_bitorsion[m]] = atom3;
+      bitorsion_atom4[m][num_bitorsion[m]] = atom4;
+      bitorsion_atom5[m][num_bitorsion[m]] = atom5;
+      num_bitorsion[m]++;
+    }
+
+    if ((m = atom->map(atom4)) >= 0) {
+      if (num_bitorsion[m] == BITORSIONMAX)
+        error->one(FLERR,"Too many BIORSIONS for one atom");
+      bitorsion_type[m][num_bitorsion[m]] = itype;
+      bitorsion_atom1[m][num_bitorsion[m]] = atom1;
+      bitorsion_atom2[m][num_bitorsion[m]] = atom2;
+      bitorsion_atom3[m][num_bitorsion[m]] = atom3;
+      bitorsion_atom4[m][num_bitorsion[m]] = atom4;
+      bitorsion_atom5[m][num_bitorsion[m]] = atom5;
+      num_bitorsion[m]++;
+    }
+
+    if ((m = atom->map(atom5)) >= 0) {
+      if (num_bitorsion[m] == BITORSIONMAX)
+        error->one(FLERR,"Too many BIORSIONS for one atom");
+      bitorsion_type[m][num_bitorsion[m]] = itype;
+      bitorsion_atom1[m][num_bitorsion[m]] = atom1;
+      bitorsion_atom2[m][num_bitorsion[m]] = atom2;
+      bitorsion_atom3[m][num_bitorsion[m]] = atom3;
+      bitorsion_atom4[m][num_bitorsion[m]] = atom4;
+      bitorsion_atom5[m][num_bitorsion[m]] = atom5;
+      num_bitorsion[m]++;
+    }
+
+    buf = next + 1;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+bigint FixBiTorsion::read_data_skip_lines(char * /*keyword*/)
+{
+  return nbitorsions;
+}
+
+/* ----------------------------------------------------------------------
+   write Mth header line to file
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::write_data_header(FILE *fp, int /*mth*/)
+{
+  fprintf(fp,BIGINT_FORMAT " bitorsions\n",nbitorsions);
+}
+
+/* ----------------------------------------------------------------------
+   return size I own for Mth data section
+   # of data sections = 1 for this fix
+  // nx = # of BiTorsions owned by my local atoms
+  //   only atom3 owns the BiTorsion in this context
+  // ny = 6 columns = type + 5 atom IDs
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::write_data_section_size(int /*mth*/, int &nx, int &ny)
+{
+  int i,m;
+
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+
+  nx = 0;
+  for (i = 0; i < nlocal; i++)
+    for (m = 0; m < num_bitorsion[i]; m++)
+      if (bitorsion_atom3[i][m] == tag[i]) nx++;
+  
+  ny = 6;
+}
+
+/* ----------------------------------------------------------------------
+   pack values for Mth data section into 2d buf
+   buf allocated by caller as owned BiTorsions by 6
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::write_data_section_pack(int /*mth*/, double **buf)
+{
+  int i,m;
+
+  // 1st column = BiTorsion type
+  // 2nd-6th columns = 5 atom IDs
+
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+
+  int n = 0;
+  for (i = 0; i < nlocal; i++) {
+    for (m = 0; m < num_bitorsion[i]; m++) {
+      if (bitorsion_atom3[i][m] != tag[i]) continue;
+      buf[n][0] = ubuf(bitorsion_type[i][m]).d;
+      buf[n][1] = ubuf(bitorsion_atom1[i][m]).d;
+      buf[n][2] = ubuf(bitorsion_atom2[i][m]).d;
+      buf[n][3] = ubuf(bitorsion_atom3[i][m]).d;
+      buf[n][4] = ubuf(bitorsion_atom4[i][m]).d;
+      buf[n][5] = ubuf(bitorsion_atom5[i][m]).d;
+      n++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write section keyword for Mth data section to file
+   use Molecules or Charges if that is only field, else use fix ID
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::write_data_section_keyword(int /*mth*/, FILE *fp)
+{
+  fprintf(fp,"\nBiTorsions\n\n");
+}
+
+/* ----------------------------------------------------------------------
+   write N lines from buf to file
+   convert buf fields to int or double depending on styles
+   index can be used to prepend global numbering
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::write_data_section(int /*mth*/, FILE *fp,
+                                  int n, double **buf, int index)
+{
+  for (int i = 0; i < n; i++)
+    fprintf(fp,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT
+            " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT "\n",
+            index+i,(int) ubuf(buf[i][0]).i,(tagint) ubuf(buf[i][1]).i,
+            (tagint) ubuf(buf[i][2]).i,(tagint) ubuf(buf[i][3]).i,
+            (tagint) ubuf(buf[i][4]).i,(tagint) ubuf(buf[i][5]).i);
+}
+
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+// methods for restart and communication
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   pack entire state of Fix into one write
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::write_restart(FILE *fp)
+{
+  if (comm->me == 0) {
+    int size = sizeof(bigint);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(&nbitorsions,sizeof(bigint),1,fp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   use state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::restart(char *buf)
+{
+  nbitorsions = *((bigint *) buf);
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for restart file
+------------------------------------------------------------------------- */
+
+int FixBiTorsion::pack_restart(int i, double *buf)
+{
+  int n = 1;
+  for (int m = 0; m < num_bitorsion[i]; m++) {
+    buf[n++] = ubuf(MAX(bitorsion_type[i][m],-bitorsion_type[i][m])).d;
+    buf[n++] = ubuf(bitorsion_atom1[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom2[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom3[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom4[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom5[i][m]).d;
+  }
+  buf[0] = n;
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values from atom->extra array to restart the fix
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::unpack_restart(int nlocal, int nth)
+{
+  double **extra = atom->extra;
+
+  // skip to Nth set of extra values
+  // unpack the Nth first values this way because other fixes pack them
+
+   int n = 0;
+   for (int i = 0; i < nth; i++) n += static_cast<int> (extra[nlocal][n]);
+
+   int count = static_cast<int> (extra[nlocal][n++]);
+   num_bitorsion[nlocal] = (count-1)/6;
+
+   for (int m = 0; m < num_bitorsion[nlocal]; m++) {
+     bitorsion_type[nlocal][m] = (int) ubuf(extra[nlocal][n++]).i;
+     bitorsion_atom1[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     bitorsion_atom2[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     bitorsion_atom3[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     bitorsion_atom4[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     bitorsion_atom5[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+   }
+}
+
+/* ----------------------------------------------------------------------
+   maxsize of any atom's restart data
+------------------------------------------------------------------------- */
+
+int FixBiTorsion::maxsize_restart()
+{
+  return 1 + BITORSIONMAX*6;
+}
+
+/* ----------------------------------------------------------------------
+   size of atom nlocal's restart data
+------------------------------------------------------------------------- */
+
+int FixBiTorsion::size_restart(int nlocal)
+{
+  return 1 + num_bitorsion[nlocal]*6;
+}
+
+/* ----------------------------------------------------------------------
+   allocate atom-based array
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::grow_arrays(int nmax)
+{
+  num_bitorsion = memory->grow(num_bitorsion,nmax,"cmap:num_bitorsion");
+  bitorsion_type = memory->grow(bitorsion_type,nmax,BITORSIONMAX,
+                                "cmap:bitorsion_type");
+  bitorsion_atom1 = memory->grow(bitorsion_atom1,nmax,BITORSIONMAX,
+                                 "cmap:bitorsion_atom1");
+  bitorsion_atom2 = memory->grow(bitorsion_atom2,nmax,BITORSIONMAX,
+                                 "cmap:bitorsion_atom2");
+  bitorsion_atom3 = memory->grow(bitorsion_atom3,nmax,BITORSIONMAX,
+                                 "cmap:bitorsion_atom3");
+  bitorsion_atom4 = memory->grow(bitorsion_atom4,nmax,BITORSIONMAX,
+                                 "cmap:bitorsion_atom4");
+  bitorsion_atom5 = memory->grow(bitorsion_atom5,nmax,BITORSIONMAX,
+                                 "cmap:bitorsion_atom5");
+
+  // must initialize num_bitorsion to 0 for added atoms
+  // may never be set for some atoms when data file is read
+
+  for (int i = nmax_previous; i < nmax; i++) num_bitorsion[i] = 0;
+  nmax_previous = nmax;
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based array
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::copy_arrays(int i, int j, int /*delflag*/)
+{
+  num_bitorsion[j] = num_bitorsion[i];
+
+  for (int k = 0; k < num_bitorsion[j]; k++) {
+    bitorsion_type[j][k] = bitorsion_type[i][k];
+    bitorsion_atom1[j][k] = bitorsion_atom1[i][k];
+    bitorsion_atom2[j][k] = bitorsion_atom2[i][k];
+    bitorsion_atom3[j][k] = bitorsion_atom3[i][k];
+    bitorsion_atom4[j][k] = bitorsion_atom4[i][k];
+    bitorsion_atom5[j][k] = bitorsion_atom5[i][k];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   initialize one atom's array values, called when atom is created
+------------------------------------------------------------------------- */
+
+void FixBiTorsion::set_arrays(int i)
+{
+  num_bitorsion[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based array for exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixBiTorsion::pack_exchange(int i, double *buf)
+{
+  int n = 0;
+  buf[n++] = ubuf(num_bitorsion[i]).d;
+  for (int m = 0; m < num_bitorsion[i]; m++) {
+    buf[n++] = ubuf(bitorsion_type[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom1[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom2[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom3[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom4[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom5[i][m]).d;
+  }
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based array from exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixBiTorsion::unpack_exchange(int nlocal, double *buf)
+{
+  int n = 0;
+  num_bitorsion[nlocal] = (int) ubuf(buf[n++]).i;
+  for (int m = 0; m < num_bitorsion[nlocal]; m++) {
+    bitorsion_type[nlocal][m] = (int) ubuf(buf[n++]).i;
+    bitorsion_atom1[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    bitorsion_atom2[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    bitorsion_atom3[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    bitorsion_atom4[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    bitorsion_atom5[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+  }
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double FixBiTorsion::memory_usage()
+{
+  int nmax = atom->nmax;
+  double bytes = (double)nmax * sizeof(int);              // num_bitorsion
+  bytes += (double)nmax*BITORSIONMAX * sizeof(int);      // bitorsion_type
+  bytes += (double)5*nmax*BITORSIONMAX * sizeof(int);     // bitorsion_atom 12345
+  bytes += (double)6*max_bitorsion_list * sizeof(int);    // bitorsion_list
+  return bytes;
+}
diff --git a/src/AMOEBA/fix_bitorsion.h b/src/AMOEBA/fix_bitorsion.h
new file mode 100644
index 0000000000..0ed072f37c
--- /dev/null
+++ b/src/AMOEBA/fix_bitorsion.h
@@ -0,0 +1,136 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(bitorsion,FixBiTorsion);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_BITORSION_H
+#define LMP_FIX_BITORSION_H
+
+#include "fix.h"
+namespace LAMMPS_NS {
+
+class FixBiTorsion : public Fix {
+ public:
+  FixBiTorsion(class LAMMPS *, int, char **);
+  ~FixBiTorsion();
+  int setmask();
+  void init();
+  void setup(int);
+  void setup_pre_neighbor();
+  void setup_pre_reverse(int, int);
+  void min_setup(int);
+  void pre_neighbor();
+  void pre_reverse(int, int);
+  void post_force(int);
+  void post_force_respa(int, int, int);
+  void min_post_force(int);
+  double compute_scalar();
+
+  void read_data_header(char *);
+  void read_data_section(char *, int, char *, tagint);
+  bigint read_data_skip_lines(char *);
+  void write_data_header(FILE *, int);
+  void write_data_section_size(int, int &, int &);
+  void write_data_section_pack(int, double **);
+  void write_data_section_keyword(int, FILE *);
+  void write_data_section(int, FILE *, int, double **, int);
+
+  void write_restart(FILE *);
+  void restart(char *);
+  int pack_restart(int, double *);
+  void unpack_restart(int, int);
+  int size_restart(int);
+  int maxsize_restart();
+
+  void grow_arrays(int);
+  void copy_arrays(int, int, int);
+  void set_arrays(int);
+  int pack_exchange(int, double *);
+  int unpack_exchange(int, double *);
+
+  double memory_usage();
+
+ private:
+  int nprocs, me;
+  int eflag_caller;
+  int ilevel_respa;
+  int disable;
+  bigint nbitorsions;
+  double ebitorsion;
+  double onefifth;
+
+  // per-atom data for bitorsions stored with each owned atom
+
+  int *num_bitorsion;
+  int **bitorsion_type;
+  tagint **bitorsion_atom1, **bitorsion_atom2, **bitorsion_atom3;
+  tagint **bitorsion_atom4, **bitorsion_atom5;
+
+  // previous max atoms on this proc before grow() is called
+
+  int nmax_previous;
+
+  // list of all bitorsions to compute on this proc
+
+  int nbitorsion_list;
+  int max_bitorsion_list;
+  int **bitorsion_list;
+
+  // read BiTorsion grid data
+
+  void read_grid_map(char *);
+};
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: CMAP atoms %d %d %d %d %d missing on proc %d at step %ld
+
+UNDOCUMENTED
+
+E: Invalid CMAP crossterm_type
+
+UNDOCUMENTED
+
+E: Cannot open fix cmap file %s
+
+UNDOCUMENTED
+
+E: CMAP: atan2 function cannot take 2 zero arguments
+
+UNDOCUMENTED
+
+E: Invalid read data header line for fix cmap
+
+UNDOCUMENTED
+
+E: Incorrect %s format in data file
+
+UNDOCUMENTED
+
+E: Too many CMAP crossterms for one atom
+
+UNDOCUMENTED
+
+*/
diff --git a/src/AMOEBA/fix_pitorsion.cpp b/src/AMOEBA/fix_pitorsion.cpp
index 7679458a7f..b66ffa0525 100644
--- a/src/AMOEBA/fix_pitorsion.cpp
+++ b/src/AMOEBA/fix_pitorsion.cpp
@@ -32,10 +32,11 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-#define PITORSIONMAX 6
+#define PITORSIONMAX 6   // max # of PiTorsion terms stored by one atom
 #define LISTDELTA 8196
 #define LB_FACTOR 1.5
 
+
 /* ---------------------------------------------------------------------- */
 
 FixPiTorsion::FixPiTorsion(LAMMPS *lmp, int narg, char **arg) :
@@ -116,7 +117,7 @@ FixPiTorsion::~FixPiTorsion()
   memory->destroy(pitorsion_atom5);
   memory->destroy(pitorsion_atom6);
 
-  // compute list
+  // local list of bitorsions to compute
 
   memory->destroy(pitorsion_list);
 
@@ -249,13 +250,6 @@ void FixPiTorsion::pre_neighbor()
       atom5 = domain->closest_image(i,atom5);
       atom6 = domain->closest_image(i,atom6);
 
-      /*
-      if (atom1 >= nlocal || atom2 >= nlocal || atom3 >= nlocal ||
-          atom4 >= nlocal || atom5 >= nlocal || atom6 >= nlocal)
-        printf("ATOM 123456: %d %d %d %d %d %d\n",
-               atom1,atom2,atom3,atom4,atom5,atom6);
-      */
-
       if (i <= atom1 && i <= atom2 && i <= atom3 &&
           i <= atom4 && i <= atom5 && i <= atom6) {
         if (npitorsion_list == max_pitorsion_list) {
@@ -437,7 +431,7 @@ void FixPiTorsion::post_force(int vflag)
     dphi2 = 2.0 * (cosine2*s2 - sine2*c2);
 
     // calculate pi-system torsion energy and master chain rule term
-    // NOTE: remove ptornunit if 1.0 ?
+    // NOTE: remove ptorunit if 1.0 ?
 
     double ptorunit = 1.0;
     e = ptorunit * v2 * phi2;
@@ -898,10 +892,12 @@ void FixPiTorsion::write_data_section(int mth, FILE *fp,
   if (mth == 0) {
     for (int i = 0; i < n; i++)
       fprintf(fp,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT
-              " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT "\n",
+              " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT 
+              " " TAGINT_FORMAT "\n",
               index+i,(int) ubuf(buf[i][0]).i,(tagint) ubuf(buf[i][1]).i,
               (tagint) ubuf(buf[i][2]).i,(tagint) ubuf(buf[i][3]).i,
-              (tagint) ubuf(buf[i][4]).i,(tagint) ubuf(buf[i][5]).i);
+              (tagint) ubuf(buf[i][4]).i,(tagint) ubuf(buf[i][5]).i,
+              (tagint) ubuf(buf[i][6]).i);
 
   // PiTorsion Coeffs section
 
diff --git a/src/AMOEBA/fix_pitorsion.h b/src/AMOEBA/fix_pitorsion.h
index 718f6407d7..e335c6efa1 100644
--- a/src/AMOEBA/fix_pitorsion.h
+++ b/src/AMOEBA/fix_pitorsion.h
@@ -66,7 +66,7 @@ class FixPiTorsion : public Fix {
 
  private:
   int nprocs, me;
-  int newton_bond, eflag_caller;
+  int eflag_caller;
   int ilevel_respa;
   int disable;
   bigint npitorsions;
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index b28c0405a4..e64377d9b9 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -533,7 +533,7 @@ void PairAmoeba::settings(int narg, char **arg)
   polar_rspace_flag = polar_kspace_flag = 1;
   mpole_rspace_flag = mpole_kspace_flag = 1;
   bond_flag = angle_flag = dihedral_flag = improper_flag = 1;
-  urey_flag = pitorsion_flag = xtorsion_flag = 1;
+  urey_flag = pitorsion_flag = bitorsion_flag = 1;
 
   int newvalue = -1;
 
@@ -546,7 +546,7 @@ void PairAmoeba::settings(int narg, char **arg)
     polar_rspace_flag = polar_kspace_flag = 0;
     mpole_rspace_flag = mpole_kspace_flag = 0;
     bond_flag = angle_flag = dihedral_flag = improper_flag = 0;
-    urey_flag = pitorsion_flag = xtorsion_flag = 0;
+    urey_flag = pitorsion_flag = bitorsion_flag = 0;
 
   // exclude only specified FF components
 
@@ -583,7 +583,7 @@ void PairAmoeba::settings(int narg, char **arg)
     else if (strcmp(arg[iarg],"improper") == 0) improper_flag = newvalue;
     else if (strcmp(arg[iarg],"urey") == 0) urey_flag = newvalue;
     else if (strcmp(arg[iarg],"pitorsion") == 0) pitorsion_flag = newvalue;
-    else if (strcmp(arg[iarg],"xtorsion") == 0) xtorsion_flag = newvalue;
+    else if (strcmp(arg[iarg],"bitorsion") == 0) bitorsion_flag = newvalue;
     else error->all(FLERR,"Illegal pair_style command");
   }
 }
@@ -2090,6 +2090,7 @@ void *PairAmoeba::extract(const char *str, int &dim)
   if (strcmp(str,"improper_flag") == 0) return (void *) &improper_flag;
   if (strcmp(str,"urey_flag") == 0) return (void *) &urey_flag;
   if (strcmp(str,"pitorsion_flag") == 0) return (void *) &pitorsion_flag;
+  if (strcmp(str,"bitorsion_flag") == 0) return (void *) &bitorsion_flag;
 
   if (strcmp(str,"opbend_cubic") == 0) return (void *) &opbend_cubic;
   if (strcmp(str,"opbend_quartic") == 0) return (void *) &opbend_quartic;
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 7812395b07..3925f72683 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -80,7 +80,7 @@ class PairAmoeba : public Pair {
   int polar_rspace_flag,polar_kspace_flag;
   int mpole_rspace_flag,mpole_kspace_flag;
   int bond_flag,angle_flag,dihedral_flag,improper_flag;
-  int urey_flag,pitorsion_flag,xtorsion_flag;
+  int urey_flag,pitorsion_flag,bitorsion_flag;
 
   // DEBUG timers
 

From 1dda3055c23e663c56fca2a09b86ce0702f511c2 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 14 Mar 2022 14:31:03 -0600
Subject: [PATCH 088/585] enable tinker2lmp.py to generate bitorsions

---
 tools/tinker/tinker2lmp.py | 172 ++++++++++++++++++++++++++++++++++---
 1 file changed, 158 insertions(+), 14 deletions(-)

diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index dfacebd832..b09ec6e031 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -7,6 +7,7 @@
 #   -amoeba file = AMOEBA PRM force field file name (required, or hippo)
 #   -hippo file = HIPPO PRM force field file name (required, or amoeba)
 #   -data file = LAMMPS data file to output (required)
+#   -bitorsion file = LAMMPS fix bitorsion file to output (required if BiTorsions)
 #   -nopbc = non-periodic system (default)
 #   -pbc xhi yhi zhi = periodic system from 0 to hi in each dimension (optional)
 
@@ -31,6 +32,7 @@ def error(txt=""):
     print "  -amoeba file"
     print "  -hippo file"
     print "  -data file"
+    print "  -bitorsion file"
     print "  -nopbc"
     print "  -pbc xhi yhi zhi"
   else: print "ERROR:",txt
@@ -108,6 +110,7 @@ class PRMfile:
     self.opbendparams = self.opbend()
     self.ureyparams = self.ureybonds()
     self.pitorsionparams = self.pitorsions()
+    self.bitorsionparams = self.bitorsions()
     self.ntypes = len(self.masses)
 
   # find a section in the PRM file
@@ -329,10 +332,10 @@ class PRMfile:
           class4 = int(words[4])
           
           if len(words) <= 5:
-            error("Torsion has no params: %d %d %d %d" % \
+            error("torsion has no params: %d %d %d %d" % \
                   (class1,class2,class3,class4))
           if (len(words)-5) % 3: 
-            error("Torsion does not have triplets of params: %d %d %d %d" % \
+            error("torsion does not have triplets of params: %d %d %d %d" % \
                   (class1,class2,class3,class4))
 
           mfourier = (len(words)-5) / 3
@@ -399,7 +402,7 @@ class PRMfile:
       iline += 1
     return params
 
-  # Pi Torsion params, will be read from data file by fix pitorsion
+  # PiTorsion params, will be read from data file by fix pitorsion
 
   def pitorsions(self):
     params = []
@@ -421,6 +424,43 @@ class PRMfile:
       iline += 1
     return params
 
+  # BiTorsion params, will be read from data file by fix bitorsion
+
+  def bitorsions(self):
+    params = []
+    iline = self.find_section("Torsion-Torsion Parameters")
+    if iline < 0: return params
+    iline += 3
+
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "tortors":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          class4 = int(words[4])
+          class5 = int(words[5])
+          nx = int(words[6])
+          ny = int(words[7])
+          iline += 1
+          array = []
+          for iy in range(ny):
+            xrow = []
+            for ix in range(nx):
+              words = self.lines[iline].split()
+              xgrid = float(words[0])
+              ygrid = float(words[1])
+              value = float(words[2])
+              tuple3 = (xgrid,ygrid,value)
+              xrow.append(tuple3)
+              iline += 1
+            array.append(xrow)
+          params.append((class1,class2,class3,class4,class5,nx,ny,array))
+      iline += 1
+    return params
+
 # ----------------------------------------
 # main program
 # ----------------------------------------
@@ -434,6 +474,7 @@ amoeba = hippo = 0
 xyzfile = ""
 prmfile = ""
 datafile = ""
+bitorsionfile = ""
 pbcflag = 0
 
 iarg = 0
@@ -456,6 +497,10 @@ while iarg < narg:
     if iarg + 2 > narg: error()
     datafile = args[iarg+1]
     iarg += 2
+  elif args[iarg] == "-bitorsion":
+    if iarg + 2 > narg: error()
+    bitorsionfile = args[iarg+1]
+    iarg += 2
   elif args[iarg] == "-nopbc":
     pbcflag = 0
     iarg += 1
@@ -673,11 +718,7 @@ for atom1,atom2,atom3 in alist:
   elif (c3,c2,c1) in ubdict:
     ublist.append((atom3,atom2,atom1))
 
-# ----------------------------------------
-# create list of 6-body Pi-Torsion interactions
-# ----------------------------------------
-
-# create ptorslist = list of 6-body interactions
+# create pitorslist = list of 6-body interactions
 # based on central bond, each bond atom is bonded to exactly 2 other atoms
 # avoid double counting by requiring atom1 < atom2
 # NOTE: need more info on how to order the 6 atoms for Tinker to compute on
@@ -716,9 +757,28 @@ for atom1 in id:
 
       pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6))
 
-# DEBUG - if uncommented, no PiTorsions appear in data file
+# create bitorslist = list of 5-body interactions
+# generate topology via double loop over neighbors of central atom3
+#   additional double loop over bonds of atom2 and bonds of atom4
+# avoid double counting the reverse bitorsion by use of btdict dictionary
 
-#pitorsionlist = []
+type = xyz.type
+classes = prm.classes
+bonds = xyz.bonds
+
+bitorsionlist = []
+btdict = {}
+
+for atom3 in id:
+  for atom2 in bonds[atom3-1]:
+    for atom4 in bonds[atom3-1]:
+      if atom2 == atom4: continue
+      for atom1 in bonds[atom2-1]:
+        for atom5 in bonds[atom4-1]:
+          if atom1 == atom3 or atom5 == atom3 or atom1 == atom5: continue
+          if (atom5,atom4,atom3,atom2,atom1) in btdict: continue
+          bitorsionlist.append((atom1,atom2,atom3,atom4,atom5))
+          btdict[(atom1,atom2,atom3,atom4,atom5)] = 1
 
 # ----------------------------------------
 # create lists of bond/angle/dihedral/improper types
@@ -752,7 +812,7 @@ for atom1,atom2 in blist:
   
   if (c1,c2) in bdict: m,params = bdict[(c1,c2)]
   elif (c2,c1) in bdict: m,params = bdict[(c2,c1)]
-  else: error("Bond not found: %d %d: %d %d" % (atom1,atom2,c1,c2))
+  else: error("bond not found: %d %d: %d %d" % (atom1,atom2,c1,c2))
     
   if not flags[m]:
     v1,v2,v3,v4 = params[2:]
@@ -869,7 +929,7 @@ for i,one in enumerate(alist):
         m += 2
 
   else:
-    error("Angle not found: %d %d %d: %d %d %d" % (atom1,atom2,atom3,c1,c2,c3))
+    error("angle not found: %d %d %d: %d %d %d" % (atom1,atom2,atom3,c1,c2,c3))
     
   if not flags[m]:
     pflag,ubflag,v1,v2,v3,v4,v5,v6 = params[3][which-1]
@@ -979,7 +1039,7 @@ for atom1,atom2,atom3,atom4 in dlist:
   if (c1,c2,c3,c4) in ddict: m,params = ddict[(c1,c2,c3,c4)]
   elif (c4,c3,c2,c1) in ddict: m,params = ddict[(c4,c3,c2,c1)]
   else:
-    error("Dihedral not found: %d %d %d %d: %d %d %d %d" % \
+    error("dihedral not found: %d %d %d %d: %d %d %d %d" % \
           (atom1,atom2,atom3,atom4,c1,c2,c3,c4))
 
   if not flags[m]:
@@ -1063,7 +1123,7 @@ for tmp1,tmp2,atom1,atom2,tmp3,tmp4 in pitorsionlist:
   c1 = classes[type1-1]
   c2 = classes[type2-1]
 
-  # 6-tuple is only a PiTorsion if central 2 atoms math an entry in PRM file
+  # 6-tuple is only a PiTorsion if central 2 atoms match an entry in PRM file
   # pitorsionlist_reduced = list of just these 6-tuples
   
   if (c1,c2) in pitdict or (c2,c1) in pitdict:
@@ -1081,6 +1141,57 @@ for tmp1,tmp2,atom1,atom2,tmp3,tmp4 in pitorsionlist:
 
 pitorsionlist = pitorsionlist_reduced
 
+# generate bitorsiontype = LAMMPS type of each bitorsion
+# generate bitorsionparams = LAMMPS params for each bitorsion type
+# flags[i] = which LAMMPS bitorsion type (1-N) the Ith Tinker PRM file btors is
+#        0 = none
+# convert prm.bitorsionparams to a dictionary for efficient searching
+# key = (class1,class2,class3,class4,class5)
+# value = (M,params) where M is index into prm.bitorsionparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+bitdict = {}
+for m,params in enumerate(prm.bitorsionparams):
+  bitdict[(params[0],params[1],params[2],params[3],params[4])] = (m,params)
+
+flags = len(prm.bitorsionparams)*[0]
+bitorsiontype = []
+bitorsionparams = []
+bitorsionlist_reduced = []
+
+for atom1,atom2,atom3,atom4,atom5 in bitorsionlist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  type4 = type[atom4-1]
+  type5 = type[atom5-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+  c4 = classes[type4-1]
+  c5 = classes[type5-1]
+
+  # 5-tuple is only a BiTorsion if 5 atoms match an entry in PRM file
+  # bitorsionlist_reduced = list of just these 5-tuples
+  
+  if (c1,c2,c3,c4,c5) in bitdict or (c5,c4,c3,c2,c1) in bitdict:
+    if (c1,c2,c3,c4,c5) in bitdict: m,params = bitdict[(c1,c2,c3,c4,c5)]
+    else: m,params = bitdict[(c5,c4,c3,c2,c1)]
+    bitorsionlist_reduced.append((atom1,atom2,atom3,atom4,atom5))
+
+    if not flags[m]:
+      v1 = params[5:]
+      bitorsionparams.append(v1)
+      flags[m] = len(bitorsionparams)
+    bitorsiontype.append(flags[m])
+    
+# replace original bitorsionlist with reduced version
+
+bitorsionlist = bitorsionlist_reduced
+
 # ----------------------------------------
 # assign each atom to a Tinker group
 # NOTE: doing this inside LAMMPS now
@@ -1136,6 +1247,7 @@ nangles = len(alist)
 ndihedrals = len(dlist)
 nimpropers = len(olist)
 npitorsions = len(pitorsionlist)
+nbitorsions = len(bitorsionlist)
 
 # data file header values
 
@@ -1271,6 +1383,36 @@ if npitorsions:
     lines.append(line+'\n')
   d.sections["PiTorsions"] = lines
 
+if nbitorsions:
+  d.headers["bitorsions"] = len(pitorsionlist)
+
+  # if there are bitorsions, then -bitorsion file must have been specified
+  
+  if not bitorsionfile:
+    error("no -bitorsion file was specified, but %d bitorsions exist" % \
+          nbitorsions)
+
+  fp = open(bitorsionfile,'w')
+  print >>fp,"Tinker BiTorsion parameter file for fix bitorsion\n"
+  print >>fp,"%d bitorsion types" % len(bitorsionparams)
+  itype = 0
+  for nx,ny,array in bitorsionparams:
+    itype += 1
+    print >>fp
+    print >>fp,itype,nx,ny
+    for ix in range(nx):
+      for iy in range(ny):
+        xgrid,ygrid,value = array[ix][iy]
+        print >>fp," ",xgrid,ygrid,value
+  fp.close()
+  
+  lines = [] 
+  for i,one in enumerate(bitorsionlist):
+    line = "%d %d %d %d %d %d %d" % \
+           (i+1,bitorsiontype[i],one[0],one[1],one[2],one[3],one[4])
+    lines.append(line+'\n')
+  d.sections["BiTorsions"] = lines
+
 d.write(datafile)
 
 # print stats to screen
@@ -1286,8 +1428,10 @@ print "Nangles =",nangles
 print "Ndihedrals =",ndihedrals
 print "Nimpropers =",nimpropers
 print "Npitorsions =",npitorsions
+print "Nbitorsions =",nbitorsions
 print "Nbondtypes =",len(bparams)
 print "Nangletypes =",len(aparams)
 print "Ndihedraltypes =",len(dparams)
 print "Nimpropertypes =",len(oparams)
 print "Npitorsiontypes =",len(pitorsionparams)
+print "Nbitorsiontypes =",len(bitorsionparams)

From 1d86b3e270b5fe1735c4aecb167000e992d54def Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 14 Mar 2022 18:08:14 -0600
Subject: [PATCH 089/585] reading of bitorsion data file

---
 examples/amoeba/bitorsion.ubiquitin.data | 1884 ++++++++++++++++++++++
 examples/amoeba/data.ubiquitin           |   75 +
 examples/amoeba/in.ubiquitin             |    4 +-
 src/AMOEBA/fix_bitorsion.cpp             |  102 +-
 src/AMOEBA/fix_bitorsion.h               |    8 +-
 src/modify.cpp                           |    2 +-
 6 files changed, 2051 insertions(+), 24 deletions(-)
 create mode 100644 examples/amoeba/bitorsion.ubiquitin.data

diff --git a/examples/amoeba/bitorsion.ubiquitin.data b/examples/amoeba/bitorsion.ubiquitin.data
new file mode 100644
index 0000000000..5a59e1a16e
--- /dev/null
+++ b/examples/amoeba/bitorsion.ubiquitin.data
@@ -0,0 +1,1884 @@
+Tinker BiTorsion parameter file for fix bitorsion
+
+3 bitorsion types
+
+1 25 25
+  -180.0 -180.0 0.98936
+  -165.0 -180.0 0.76408
+  -150.0 -180.0 0.21674
+  -135.0 -180.0 -0.182
+  -120.0 -180.0 -0.37729
+  -105.0 -180.0 -0.47834
+  -90.0 -180.0 -0.59267
+  -75.0 -180.0 -0.93985
+  -60.0 -180.0 -1.55558
+  -45.0 -180.0 -2.01849
+  -30.0 -180.0 -1.94076
+  -15.0 -180.0 -1.464
+  0.0 -180.0 0.18253
+  15.0 -180.0 -0.80364
+  30.0 -180.0 -1.32974
+  45.0 -180.0 -1.31658
+  60.0 -180.0 -0.5014
+  75.0 -180.0 0.20431
+  90.0 -180.0 0.39356
+  105.0 -180.0 0.20356
+  120.0 -180.0 -0.16993
+  135.0 -180.0 -0.22733
+  150.0 -180.0 0.13703
+  165.0 -180.0 0.66356
+  180.0 -180.0 0.98936
+  -180.0 -165.0 0.96101
+  -165.0 -165.0 0.37535
+  -150.0 -165.0 -0.35733
+  -135.0 -165.0 -0.69994
+  -120.0 -165.0 -0.67298
+  -105.0 -165.0 -0.58294
+  -90.0 -165.0 -0.66465
+  -75.0 -165.0 -1.02945
+  -60.0 -165.0 -1.72427
+  -45.0 -165.0 -2.19357
+  -30.0 -165.0 -2.26378
+  -15.0 -165.0 -1.7385
+  0.0 -165.0 -0.80969
+  15.0 -165.0 -1.16164
+  30.0 -165.0 -1.62772
+  45.0 -165.0 -1.51932
+  60.0 -165.0 -0.62569
+  75.0 -165.0 0.1313
+  90.0 -165.0 0.41019
+  105.0 -165.0 0.32974
+  120.0 -165.0 0.19191
+  135.0 -165.0 0.3232
+  150.0 -165.0 0.68257
+  165.0 -165.0 1.03015
+  180.0 -165.0 0.96101
+  -180.0 -150.0 0.72651
+  -165.0 -150.0 -0.04361
+  -150.0 -150.0 -0.78147
+  -135.0 -150.0 -0.90703
+  -120.0 -150.0 -0.65095
+  -105.0 -150.0 -0.48165
+  -90.0 -150.0 -0.59657
+  -75.0 -150.0 -1.14449
+  -60.0 -150.0 -1.75396
+  -45.0 -150.0 -2.279
+  -30.0 -150.0 -2.14873
+  -15.0 -150.0 -0.26757
+  0.0 -150.0 -0.77578
+  15.0 -150.0 -1.30595
+  30.0 -150.0 -1.79607
+  45.0 -150.0 -1.55982
+  60.0 -150.0 -0.57905
+  75.0 -150.0 0.30576
+  90.0 -150.0 0.70711
+  105.0 -150.0 0.68903
+  120.0 -150.0 0.53594
+  135.0 -150.0 0.60304
+  150.0 -150.0 0.88805
+  165.0 -150.0 0.9972
+  180.0 -150.0 0.72651
+  -180.0 -135.0 0.155
+  -165.0 -135.0 -0.20013
+  -150.0 -135.0 -0.7966
+  -135.0 -135.0 -0.74958
+  -120.0 -135.0 -0.43624
+  -105.0 -135.0 -0.36715
+  -90.0 -135.0 -0.58938
+  -75.0 -135.0 -0.99698
+  -60.0 -135.0 -1.59208
+  -45.0 -135.0 -1.67026
+  -30.0 -135.0 0.50672
+  -15.0 -135.0 -0.03293
+  0.0 -135.0 -0.84501
+  15.0 -135.0 -1.52731
+  30.0 -135.0 -1.89898
+  45.0 -135.0 -1.54469
+  60.0 -135.0 -0.53752
+  75.0 -135.0 0.40003
+  90.0 -135.0 0.88952
+  105.0 -135.0 0.8215
+  120.0 -135.0 0.58663
+  135.0 -135.0 0.56781
+  150.0 -135.0 0.74002
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+  135.0 60.0 -0.63827
+  150.0 60.0 -0.59589
+  165.0 60.0 -0.38041
+  180.0 60.0 -0.18285
+  -180.0 75.0 -0.066
+  -165.0 75.0 -0.07528
+  -150.0 75.0 -0.04119
+  -135.0 75.0 -0.07933
+  -120.0 75.0 -0.19424
+  -105.0 75.0 -0.27213
+  -90.0 75.0 0.0
+  -75.0 75.0 0.40627
+  -60.0 75.0 0.67141
+  -45.0 75.0 0.48954
+  -30.0 75.0 0.49392
+  -15.0 75.0 0.53926
+  0.0 75.0 -0.43613
+  15.0 75.0 -0.91296
+  30.0 75.0 -0.57046
+  45.0 75.0 0.20602
+  60.0 75.0 0.66426
+  75.0 75.0 0.78486
+  90.0 75.0 0.83638
+  105.0 75.0 0.47569
+  120.0 75.0 -0.24156
+  135.0 75.0 -0.36935
+  150.0 75.0 -0.03276
+  165.0 75.0 -0.00079
+  180.0 75.0 -0.066
+  -180.0 90.0 -0.19813
+  -165.0 90.0 -0.18275
+  -150.0 90.0 -0.13564
+  -135.0 90.0 -0.16443
+  -120.0 90.0 -0.25121
+  -105.0 90.0 -0.36588
+  -90.0 90.0 -0.30532
+  -75.0 90.0 -0.05335
+  -60.0 90.0 -0.11065
+  -45.0 90.0 -0.24703
+  -30.0 90.0 -0.35383
+  -15.0 90.0 -0.66704
+  0.0 90.0 -1.22785
+  15.0 90.0 -0.99837
+  30.0 90.0 0.07165
+  45.0 90.0 1.1709
+  60.0 90.0 1.52568
+  75.0 90.0 1.19212
+  90.0 90.0 0.65821
+  105.0 90.0 0.07691
+  120.0 90.0 -0.25244
+  135.0 90.0 -0.10611
+  150.0 90.0 0.09358
+  165.0 90.0 0.00731
+  180.0 90.0 -0.19813
+  -180.0 105.0 -0.3485
+  -165.0 105.0 -0.15035
+  -150.0 105.0 -0.40367
+  -135.0 105.0 -0.01197
+  -120.0 105.0 -0.061
+  -105.0 105.0 -0.1519
+  -90.0 105.0 -0.31715
+  -75.0 105.0 -0.62391
+  -60.0 105.0 -0.90231
+  -45.0 105.0 -1.37607
+  -30.0 105.0 -1.62179
+  -15.0 105.0 -1.73579
+  0.0 105.0 -1.64875
+  15.0 105.0 -0.75542
+  30.0 105.0 0.71157
+  45.0 105.0 1.26356
+  60.0 105.0 0.7596
+  75.0 105.0 0.594
+  90.0 105.0 0.30667
+  105.0 105.0 -0.06284
+  120.0 105.0 -0.20456
+  135.0 105.0 -0.08836
+  150.0 105.0 -0.1659
+  165.0 105.0 -0.35505
+  180.0 105.0 -0.3485
+  -180.0 120.0 -0.34576
+  -165.0 120.0 0.02576
+  -150.0 120.0 0.27228
+  -135.0 120.0 0.28454
+  -120.0 120.0 0.18375
+  -105.0 120.0 0.01398
+  -90.0 120.0 -0.27455
+  -75.0 120.0 -0.7758
+  -60.0 120.0 -1.42554
+  -45.0 120.0 -1.99064
+  -30.0 120.0 -2.37393
+  -15.0 120.0 -2.20009
+  0.0 120.0 -1.60683
+  15.0 120.0 -0.44372
+  30.0 120.0 1.09513
+  45.0 120.0 0.35522
+  60.0 120.0 -0.04151
+  75.0 120.0 0.17766
+  90.0 120.0 0.14305
+  105.0 120.0 -0.13472
+  120.0 120.0 -0.31725
+  135.0 120.0 -0.458
+  150.0 120.0 -0.64821
+  165.0 120.0 -0.63355
+  180.0 120.0 -0.34576
+  -180.0 135.0 -0.08457
+  -165.0 135.0 0.36013
+  -150.0 135.0 0.54446
+  -135.0 135.0 0.48098
+  -120.0 135.0 0.27776
+  -105.0 135.0 0.02335
+  -90.0 135.0 -0.28766
+  -75.0 135.0 -0.80414
+  -60.0 135.0 -1.5133
+  -45.0 135.0 -2.20028
+  -30.0 135.0 -2.36835
+  -15.0 135.0 -2.12483
+  0.0 135.0 -1.376
+  15.0 135.0 -0.25291
+  30.0 135.0 0.78641
+  45.0 135.0 -0.96321
+  60.0 135.0 -0.57499
+  75.0 135.0 -0.00398
+  90.0 135.0 0.08668
+  105.0 135.0 -0.17475
+  120.0 135.0 -0.55212
+  135.0 135.0 -0.94225
+  150.0 135.0 -1.01661
+  165.0 135.0 -0.69656
+  180.0 135.0 -0.08457
+  -180.0 150.0 0.2851
+  -165.0 150.0 0.66185
+  -150.0 150.0 0.69665
+  -135.0 150.0 0.48378
+  -120.0 150.0 0.16399
+  -105.0 150.0 -0.09637
+  -90.0 150.0 -0.36878
+  -75.0 150.0 -0.80945
+  -60.0 150.0 -1.41793
+  -45.0 150.0 -2.18914
+  -30.0 150.0 -2.20786
+  -15.0 150.0 -1.82363
+  0.0 150.0 -1.11629
+  15.0 150.0 -0.04735
+  30.0 150.0 -1.17126
+  45.0 150.0 -1.34899
+  60.0 150.0 -0.62467
+  75.0 150.0 0.05642
+  90.0 150.0 0.17332
+  105.0 150.0 -0.14673
+  120.0 150.0 -0.698
+  135.0 150.0 -1.11306
+  150.0 150.0 -1.02621
+  165.0 150.0 -0.41495
+  180.0 150.0 0.2851
+  -180.0 165.0 0.76902
+  -165.0 165.0 0.89311
+  -150.0 165.0 0.59358
+  -135.0 165.0 0.25887
+  -120.0 165.0 -0.03955
+  -105.0 165.0 -0.24006
+  -90.0 165.0 -0.46456
+  -75.0 165.0 -0.8317
+  -60.0 165.0 -1.40143
+  -45.0 165.0 -1.95471
+  -30.0 165.0 -2.00388
+  -15.0 165.0 -1.56184
+  0.0 165.0 -0.83182
+  15.0 165.0 -0.45132
+  30.0 165.0 -1.23096
+  45.0 165.0 -1.2265
+  60.0 165.0 -0.44761
+  75.0 165.0 0.25891
+  90.0 165.0 0.39936
+  105.0 165.0 0.0765
+  120.0 165.0 -0.49787
+  135.0 165.0 -0.79017
+  150.0 165.0 -0.50914
+  165.0 165.0 0.18602
+  180.0 165.0 0.76902
+  -180.0 180.0 0.98936
+  -165.0 180.0 0.76408
+  -150.0 180.0 0.21674
+  -135.0 180.0 -0.182
+  -120.0 180.0 -0.37729
+  -105.0 180.0 -0.47834
+  -90.0 180.0 -0.59267
+  -75.0 180.0 -0.93985
+  -60.0 180.0 -1.55558
+  -45.0 180.0 -2.01849
+  -30.0 180.0 -1.94076
+  -15.0 180.0 -1.464
+  0.0 180.0 0.18253
+  15.0 180.0 -0.80364
+  30.0 180.0 -1.32974
+  45.0 180.0 -1.31658
+  60.0 180.0 -0.5014
+  75.0 180.0 0.20431
+  90.0 180.0 0.39356
+  105.0 180.0 0.20356
+  120.0 180.0 -0.16993
+  135.0 180.0 -0.22733
+  150.0 180.0 0.13703
+  165.0 180.0 0.66356
+  180.0 180.0 0.98936
diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index 05a0673ce8..2e4836880a 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -14,6 +14,7 @@ LAMMPS data file created from Tinker ubiquitin.xyz and amoeba_ubiquitin.prm file
 0 41.91 ylo yhi
 0 41.91 zlo zhi
 6 pitorsion types
+106 bitorsions
 106 pitorsions
 
 Masses
@@ -26348,6 +26349,80 @@ UreyBradley Coeffs
 110 0.0 0.0
 111 -7.6 1.5537
 
+BiTorsions
+
+1 1 3 20 21 22 37
+2 1 22 37 38 39 56
+3 1 39 56 57 58 76
+4 1 58 76 77 78 92
+5 1 78 92 93 94 114
+6 1 94 114 115 116 128
+7 1 116 128 129 130 147
+8 1 130 147 148 149 161
+9 2 149 161 162 163 168
+10 1 163 168 169 170 190
+11 1 170 190 191 192 204
+12 1 192 204 205 206 223
+13 1 206 223 224 225 237
+14 1 225 237 238 239 256
+15 1 239 256 257 258 271
+16 1 258 271 272 273 287
+17 3 273 287 288 289 302
+18 1 304 316 317 318 327
+19 1 318 327 328 329 339
+20 1 329 339 340 341 353
+21 1 341 353 354 355 372
+22 1 355 372 373 374 387
+23 1 374 387 388 389 401
+24 1 389 401 402 403 417
+25 1 403 417 418 419 439
+26 1 419 439 440 441 449
+27 1 441 449 450 451 471
+28 1 451 471 472 473 490
+29 1 473 490 491 492 507
+30 1 492 507 508 509 519
+31 1 509 519 520 521 541
+32 1 521 541 542 543 556
+33 2 543 556 557 558 563
+34 3 558 563 564 565 582
+35 1 598 610 611 612 622
+36 1 612 622 623 624 639
+37 1 624 639 640 641 656
+38 1 641 656 657 658 680
+39 1 658 680 681 682 699
+40 1 682 699 700 701 718
+41 1 701 718 719 720 738
+42 1 720 738 739 740 748
+43 2 740 748 749 750 755
+44 1 750 755 756 757 777
+45 1 757 777 778 779 794
+46 1 779 794 795 796 813
+47 1 796 813 814 815 828
+48 1 815 828 829 830 840
+49 2 830 840 841 842 847
+50 1 842 847 848 849 871
+51 1 849 871 872 873 885
+52 1 873 885 886 887 904
+53 1 887 904 905 906 915
+54 1 906 915 916 917 927
+55 1 917 927 928 929 948
+56 1 929 948 949 950 962
+57 1 950 962 963 964 981
+58 1 964 981 982 983 998
+59 1 983 998 999 1000 1020
+60 1 1000 1020 1021 1022 1035
+61 1 1022 1035 1036 1037 1046
+62 1 1037 1046 1047 1048 1060
+63 1 1048 1060 1061 1062 1079
+64 1 1062 1079 1080 1081 1097
+65 1 1081 1097 1098 1099 1116
+66 1 1099 1116 1117 1118 1132
+67 1 1118 1132 1133 1134 1151
+68 1 1134 1151 1152 1153 1175
+69 1 1153 1175 1176 1177 1194
+70 1 1177 1194 1195 1196 1218
+71 2 1196 1218 1219 1220 1225
+
 PiTorsions
 
 1 1 2 4 3 20 21 24
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 8603398ac0..f53a3c87c8 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -16,6 +16,8 @@ improper_style  amoeba
 fix             amtype all property/atom i_amtype ghost yes
 fix             pitorsion all pitorsion
 fix_modify      pitorsion energy yes
+fix             bitorsion all bitorsion bitorsion.ubiquitin.data
+fix_modify      bitorsion energy yes
 
 fix             extra all property/atom &
                 i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
@@ -26,7 +28,7 @@ read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pitorsion "pitorsion types" "PiTorsion Coeffs" &
                 fix pitorsion pitorsions PiTorsions
 
-pair_style      amoeba
+pair_style      amoeba include bitorsion
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
diff --git a/src/AMOEBA/fix_bitorsion.cpp b/src/AMOEBA/fix_bitorsion.cpp
index 2fe63c08dd..44669cb68e 100644
--- a/src/AMOEBA/fix_bitorsion.cpp
+++ b/src/AMOEBA/fix_bitorsion.cpp
@@ -35,6 +35,7 @@ using namespace MathConst;
 #define BITORSIONMAX 6   // max # of BiTorsion terms stored by one atom
 #define LISTDELTA 10000
 #define LB_FACTOR 1.5
+#define MAXLINE 1024
 
 // NOTE: extra until figure things out
 
@@ -106,7 +107,7 @@ FixBiTorsion::FixBiTorsion(LAMMPS *lmp, int narg, char **arg) :
 
   // read and setup BiTorsion grid data
 
-  read_grid_map(arg[3]);
+  read_grid_data(arg[3]);
 
   // perform initial allocation of atom-based arrays
 
@@ -130,6 +131,12 @@ FixBiTorsion::FixBiTorsion(LAMMPS *lmp, int narg, char **arg) :
   nbitorsion_list = 0;
   max_bitorsion_list = 0;
   bitorsion_list = nullptr;
+
+  // BiTorsion grid data
+
+  ntypes = 0;
+  nxgrid,nygrid = nullptr;
+  btgrid = nullptr;
 }
 
 /* --------------------------------------------------------------------- */
@@ -154,6 +161,14 @@ FixBiTorsion::~FixBiTorsion()
   // local list of bitorsions to compute
 
   memory->destroy(bitorsion_list);
+
+  // BiTorsion grid data
+
+  delete [] nxgrid;
+  delete [] nygrid;
+  for (int itype = 0; itype < ntypes; itype++)
+    memory->destroy(btgrid[itype]);
+  delete [] btgrid;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -679,47 +694,92 @@ double FixBiTorsion::compute_scalar()
 
 // ----------------------------------------------------------------------
 // ----------------------------------------------------------------------
-// methods to read BiTorsion potential file, perform interpolation
+// methods to read BiTorsion grid file, perform interpolation
 // ----------------------------------------------------------------------
 // ----------------------------------------------------------------------
 
-void FixBiTorsion::read_grid_map(char *bitorsion_file)
+void FixBiTorsion::read_grid_data(char *bitorsion_file)
 {
-  int MAXLINE = 1024;
-  char linebuf[MAXLINE];
-  char *chunk,*line;
-  int i1, i2, i3, i4, i5, i6, j1, j2, j3, j4, j5, j6, counter;
+  char line[MAXLINE];
+  char *eof;
 
   FILE *fp = nullptr;
   if (me == 0) {
     fp = utils::open_potential(bitorsion_file,lmp,nullptr);
     if (fp == nullptr)
-      error->one(FLERR,"Cannot open fix cmap file {}: {}",
+      error->one(FLERR,"Cannot open fix bitorsion file {}: {}",
                  bitorsion_file, utils::getsyserror());
 
+    eof = fgets(line,MAXLINE,fp);
+    eof = fgets(line,MAXLINE,fp);
+    eof = fgets(line,MAXLINE,fp);
+    if (eof == nullptr) error->one(FLERR,"Unexpected end of fix bitorsion file");
+
+    sscanf(line,"%d",&ntypes);
   }
 
-  int done;
+  MPI_Bcast(&ntypes,1,MPI_INT,0,world);
+  if (ntypes == 0) error->all(FLERR,"Fix bitorsion file has no types");
 
-  while (!done) {
-    // only read on rank 0 and broadcast to all other ranks
-    if (me == 0)
-      done = (fgets(linebuf,MAXLINE,fp) == nullptr);
+  btgrid = new double***[ntypes];
+  nxgrid = new int[ntypes];
+  nygrid = new int[ntypes];
 
-    MPI_Bcast(&done,1,MPI_INT,0,world);
-    if (done) continue;
+  // read one array for each BiTorsion type from file
 
-    MPI_Bcast(linebuf,MAXLINE,MPI_CHAR,0,world);
+  int tmp,nx,ny;
+  double xgrid,ygrid,value;
 
-    // remove leading whitespace
-    line = linebuf;
-    while (line && (*line == ' ' || *line == '\t' || *line == '\r')) ++line;
+  for (int itype = 0; itype < ntypes; itype++) {
+    if (me == 0) {
+      eof = fgets(line,MAXLINE,fp);
+      eof = fgets(line,MAXLINE,fp);
+      if (eof == nullptr) 
+        error->one(FLERR,"Unexpected end of fix bitorsion file");
+      sscanf(line,"%d %d %d",&tmp,&nx,&ny);
+    }
 
-    // skip if empty line or comment
-    if (!line || *line =='\n' || *line == '\0' || *line == '#') continue;
+    MPI_Bcast(&nx,1,MPI_INT,0,world);
+    MPI_Bcast(&ny,1,MPI_INT,0,world);
+    nxgrid[itype] = nx;
+    nygrid[itype] = ny;
+
+    memory->create(btgrid[itype],nx,ny,3,"bitorsion:btgrid");
+
+    // NOTE: should read this chunk of lines with utils in single read
+
+    if (me == 0) {
+      for (int iy = 0; iy < ny; iy++) {
+        for (int ix = 0; ix < nx; ix++) {
+          eof = fgets(line,MAXLINE,fp);
+          if (eof == nullptr) 
+            error->one(FLERR,"Unexpected end of fix bitorsion file");
+          sscanf(line,"%lg %lg %lg",&xgrid,&ygrid,&value);
+          btgrid[itype][ix][iy][0] = xgrid;
+          btgrid[itype][ix][iy][1] = ygrid;
+          btgrid[itype][ix][iy][2] = value;
+        }
+      }
+    }
+
+    MPI_Bcast(&btgrid[itype][0][0][0],nx*ny*3,MPI_DOUBLE,0,world);
   }
 
   if (me == 0) fclose(fp);
+
+  // DEBUG
+
+  for (int i = 0; i < ntypes; i++) {
+    printf("ITYPE %d NXY %d %d\n",i+1,nxgrid[i],nygrid[i]);
+    for (int iy = 0; iy < ny; iy++) {
+      for (int ix = 0; ix < nx; ix++) {
+        printf("  IXY %d %d, values %g %g %g\n",ix+1,iy+1,
+               btgrid[i][ix][iy][0],
+               btgrid[i][ix][iy][1],
+               btgrid[i][ix][iy][2]);
+      }
+    }
+  }
 }
 
 // ----------------------------------------------------------------------
diff --git a/src/AMOEBA/fix_bitorsion.h b/src/AMOEBA/fix_bitorsion.h
index 0ed072f37c..1bc5fc1012 100644
--- a/src/AMOEBA/fix_bitorsion.h
+++ b/src/AMOEBA/fix_bitorsion.h
@@ -90,9 +90,15 @@ class FixBiTorsion : public Fix {
   int max_bitorsion_list;
   int **bitorsion_list;
 
+  // BiTorsion grid data
+
+  int ntypes;
+  int *nxgrid,*nygrid;
+  double ****btgrid;
+
   // read BiTorsion grid data
 
-  void read_grid_map(char *);
+  void read_grid_data(char *);
 };
 }    // namespace LAMMPS_NS
 
diff --git a/src/modify.cpp b/src/modify.cpp
index ef738ecc67..07d5b8ee9b 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -810,7 +810,7 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
 
   const char *exceptions[] =
     {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx",
-     "deprecated", "STORE/KIM", "pitorsion", nullptr};
+     "deprecated", "STORE/KIM", "pitorsion", "bitorsion", nullptr};
 
   if (domain->box_exist == 0) {
     int m;

From 7a32832b88095865b3536827af441170ddc0655e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 15 Mar 2022 09:35:42 -0600
Subject: [PATCH 090/585] bug fixes

---
 examples/amoeba/data.ubiquitin |  2 +-
 examples/amoeba/in.ubiquitin   |  7 ++++---
 src/AMOEBA/fix_bitorsion.cpp   | 34 +++++++++-------------------------
 src/AMOEBA/fix_pitorsion.cpp   |  4 ++++
 tools/tinker/tinker2lmp.py     |  2 +-
 5 files changed, 19 insertions(+), 30 deletions(-)

diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index 2e4836880a..6b51695efb 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -14,7 +14,7 @@ LAMMPS data file created from Tinker ubiquitin.xyz and amoeba_ubiquitin.prm file
 0 41.91 ylo yhi
 0 41.91 zlo zhi
 6 pitorsion types
-106 bitorsions
+71 bitorsions
 106 pitorsions
 
 Masses
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index f53a3c87c8..dbf544b402 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -26,9 +26,10 @@ fix             extra2 all property/atom i_polaxe
 #read_data       data.ubiquitin fix amtype NULL "Tinker Types"
 read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pitorsion "pitorsion types" "PiTorsion Coeffs" &
-                fix pitorsion pitorsions PiTorsions
+                fix pitorsion pitorsions PiTorsions &
+                fix bitorsion bitorsions BiTorsions
 
-pair_style      amoeba include bitorsion
+pair_style      amoeba exclude bitorsion
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
@@ -38,7 +39,7 @@ special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 compute virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp &
-                emol etotal press c_virial[*]
+                emol etotal #press c_virial[*]
 
 # zero step run
 
diff --git a/src/AMOEBA/fix_bitorsion.cpp b/src/AMOEBA/fix_bitorsion.cpp
index 44669cb68e..a1bb149872 100644
--- a/src/AMOEBA/fix_bitorsion.cpp
+++ b/src/AMOEBA/fix_bitorsion.cpp
@@ -132,11 +132,9 @@ FixBiTorsion::FixBiTorsion(LAMMPS *lmp, int narg, char **arg) :
   max_bitorsion_list = 0;
   bitorsion_list = nullptr;
 
-  // BiTorsion grid data
+  // zero thermo energy
 
-  ntypes = 0;
-  nxgrid,nygrid = nullptr;
-  btgrid = nullptr;
+  ebitorsion = 0.0;
 }
 
 /* --------------------------------------------------------------------- */
@@ -166,7 +164,7 @@ FixBiTorsion::~FixBiTorsion()
 
   delete [] nxgrid;
   delete [] nygrid;
-  for (int itype = 0; itype < ntypes; itype++)
+  for (int itype = 1; itype <= ntypes; itype++)
     memory->destroy(btgrid[itype]);
   delete [] btgrid;
 }
@@ -304,7 +302,7 @@ void FixBiTorsion::pre_neighbor()
         bitorsion_list[nbitorsion_list][2] = atom3;
         bitorsion_list[nbitorsion_list][3] = atom4;
         bitorsion_list[nbitorsion_list][4] = atom5;
-        bitorsion_list[nbitorsion_list][6] = bitorsion_type[i][m];
+        bitorsion_list[nbitorsion_list][5] = bitorsion_type[i][m];
         nbitorsion_list++;
       }
     }
@@ -399,7 +397,7 @@ void FixBiTorsion::post_force(int vflag)
     id = bitorsion_list[n][3];
     ie = bitorsion_list[n][4];
 
-    // NOTE: is a btype ever needed, maybe as index into spline tables?
+    // NOTE: is a btype ever used, i.e. as index into spline tables?
 
     btype = bitorsion_list[n][5];
 
@@ -721,16 +719,16 @@ void FixBiTorsion::read_grid_data(char *bitorsion_file)
   MPI_Bcast(&ntypes,1,MPI_INT,0,world);
   if (ntypes == 0) error->all(FLERR,"Fix bitorsion file has no types");
 
-  btgrid = new double***[ntypes];
-  nxgrid = new int[ntypes];
-  nygrid = new int[ntypes];
+  btgrid = new double***[ntypes+1];
+  nxgrid = new int[ntypes+1];
+  nygrid = new int[ntypes+1];
 
   // read one array for each BiTorsion type from file
 
   int tmp,nx,ny;
   double xgrid,ygrid,value;
 
-  for (int itype = 0; itype < ntypes; itype++) {
+  for (int itype = 1; itype <= ntypes; itype++) {
     if (me == 0) {
       eof = fgets(line,MAXLINE,fp);
       eof = fgets(line,MAXLINE,fp);
@@ -766,20 +764,6 @@ void FixBiTorsion::read_grid_data(char *bitorsion_file)
   }
 
   if (me == 0) fclose(fp);
-
-  // DEBUG
-
-  for (int i = 0; i < ntypes; i++) {
-    printf("ITYPE %d NXY %d %d\n",i+1,nxgrid[i],nygrid[i]);
-    for (int iy = 0; iy < ny; iy++) {
-      for (int ix = 0; ix < nx; ix++) {
-        printf("  IXY %d %d, values %g %g %g\n",ix+1,iy+1,
-               btgrid[i][ix][iy][0],
-               btgrid[i][ix][iy][1],
-               btgrid[i][ix][iy][2]);
-      }
-    }
-  }
 }
 
 // ----------------------------------------------------------------------
diff --git a/src/AMOEBA/fix_pitorsion.cpp b/src/AMOEBA/fix_pitorsion.cpp
index b66ffa0525..689097df99 100644
--- a/src/AMOEBA/fix_pitorsion.cpp
+++ b/src/AMOEBA/fix_pitorsion.cpp
@@ -95,6 +95,10 @@ FixPiTorsion::FixPiTorsion(LAMMPS *lmp, int narg, char **arg) :
   // pitorsion coeff
 
   kpit = nullptr;
+
+  // zero thermo energy
+
+  epitorsion = 0.0;
 }
 
 /* --------------------------------------------------------------------- */
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index b09ec6e031..fec9f8a506 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -1384,7 +1384,7 @@ if npitorsions:
   d.sections["PiTorsions"] = lines
 
 if nbitorsions:
-  d.headers["bitorsions"] = len(pitorsionlist)
+  d.headers["bitorsions"] = len(bitorsionlist)
 
   # if there are bitorsions, then -bitorsion file must have been specified
   

From ab82590437c4170212ac85941acbcb1fdefc21de Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 15 Mar 2022 13:40:29 -0600
Subject: [PATCH 091/585] change name of 2 new fixes to include amoeba

---
 examples/amoeba/in.ubiquitin                  | 14 +--
 ...bitorsion.cpp => fix_amoeba_bitorsion.cpp} | 88 ++++++++++---------
 ...fix_bitorsion.h => fix_amoeba_bitorsion.h} | 12 +--
 ...pitorsion.cpp => fix_amoeba_pitorsion.cpp} | 80 ++++++++---------
 ...fix_pitorsion.h => fix_amoeba_pitorsion.h} | 12 +--
 src/modify.cpp                                |  3 +-
 6 files changed, 106 insertions(+), 103 deletions(-)
 rename src/AMOEBA/{fix_bitorsion.cpp => fix_amoeba_bitorsion.cpp} (92%)
 rename src/AMOEBA/{fix_bitorsion.h => fix_amoeba_bitorsion.h} (92%)
 rename src/AMOEBA/{fix_pitorsion.cpp => fix_amoeba_pitorsion.cpp} (93%)
 rename src/AMOEBA/{fix_pitorsion.h => fix_amoeba_pitorsion.h} (92%)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index dbf544b402..4d5e341bcd 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -14,10 +14,10 @@ improper_style  amoeba
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             pitorsion all pitorsion
-fix_modify      pitorsion energy yes
-fix             bitorsion all bitorsion bitorsion.ubiquitin.data
-fix_modify      bitorsion energy yes
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
 
 fix             extra all property/atom &
                 i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
@@ -25,9 +25,9 @@ fix             extra2 all property/atom i_polaxe
 
 #read_data       data.ubiquitin fix amtype NULL "Tinker Types"
 read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
-                fix pitorsion "pitorsion types" "PiTorsion Coeffs" &
-                fix pitorsion pitorsions PiTorsions &
-                fix bitorsion bitorsions BiTorsions
+                fix pit "pitorsion types" "PiTorsion Coeffs" &
+                fix pit pitorsions PiTorsions &
+                fix bit bitorsions BiTorsions
 
 pair_style      amoeba exclude bitorsion
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
diff --git a/src/AMOEBA/fix_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
similarity index 92%
rename from src/AMOEBA/fix_bitorsion.cpp
rename to src/AMOEBA/fix_amoeba_bitorsion.cpp
index a1bb149872..e9ff52a0b7 100644
--- a/src/AMOEBA/fix_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -12,7 +12,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "fix_bitorsion.h"
+#include "fix_amoeba_bitorsion.h"
 
 #include <cmath>
 
@@ -78,13 +78,13 @@ void bcuint1(double *ftt, double *ft1, double *ft2, double *ft12,
 
 /* ---------------------------------------------------------------------- */
 
-FixBiTorsion::FixBiTorsion(LAMMPS *lmp, int narg, char **arg) :
+FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   bitorsion_list(nullptr), num_bitorsion(nullptr), bitorsion_type(nullptr),
   bitorsion_atom1(nullptr), bitorsion_atom2(nullptr), bitorsion_atom3(nullptr),
   bitorsion_atom4(nullptr), bitorsion_atom5(nullptr)
 {
-  if (narg != 4) error->all(FLERR,"Illegal fix bitorsion command");
+  if (narg != 4) error->all(FLERR,"Illegal fix amoeba/bitorsion command");
 
   restart_global = 1;
   restart_peratom = 1;
@@ -139,7 +139,7 @@ FixBiTorsion::FixBiTorsion(LAMMPS *lmp, int narg, char **arg) :
 
 /* --------------------------------------------------------------------- */
 
-FixBiTorsion::~FixBiTorsion()
+FixAmoebaBiTorsion::~FixAmoebaBiTorsion()
 {
   // unregister callbacks to this fix from Atom class
 
@@ -171,7 +171,7 @@ FixBiTorsion::~FixBiTorsion()
 
 /* ---------------------------------------------------------------------- */
 
-int FixBiTorsion::setmask()
+int FixAmoebaBiTorsion::setmask()
 {
   int mask = 0;
   mask |= PRE_NEIGHBOR;
@@ -184,7 +184,7 @@ int FixBiTorsion::setmask()
 
 /* ---------------------------------------------------------------------- */
 
-void FixBiTorsion::init()
+void FixAmoebaBiTorsion::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
@@ -209,7 +209,7 @@ void FixBiTorsion::init()
 
 /* --------------------------------------------------------------------- */
 
-void FixBiTorsion::setup(int vflag)
+void FixAmoebaBiTorsion::setup(int vflag)
 {
   pre_neighbor();
 
@@ -224,21 +224,21 @@ void FixBiTorsion::setup(int vflag)
 
 /* --------------------------------------------------------------------- */
 
-void FixBiTorsion::setup_pre_neighbor()
+void FixAmoebaBiTorsion::setup_pre_neighbor()
 {
   pre_neighbor();
 }
 
 /* --------------------------------------------------------------------- */
 
-void FixBiTorsion::setup_pre_reverse(int eflag, int vflag)
+void FixAmoebaBiTorsion::setup_pre_reverse(int eflag, int vflag)
 {
   pre_reverse(eflag,vflag);
 }
 
 /* --------------------------------------------------------------------- */
 
-void FixBiTorsion::min_setup(int vflag)
+void FixAmoebaBiTorsion::min_setup(int vflag)
 {
   pre_neighbor();
   post_force(vflag);
@@ -250,7 +250,7 @@ void FixBiTorsion::min_setup(int vflag)
      this proc lists the bitorsion exactly once
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::pre_neighbor()
+void FixAmoebaBiTorsion::pre_neighbor()
 {
   int i,m,atom1,atom2,atom3,atom4,atom5;
 
@@ -313,14 +313,14 @@ void FixBiTorsion::pre_neighbor()
    store eflag, so can use it in post_force to tally per-atom energies
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::pre_reverse(int eflag, int /*vflag*/)
+void FixAmoebaBiTorsion::pre_reverse(int eflag, int /*vflag*/)
 {
   eflag_caller = eflag;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixBiTorsion::post_force(int vflag)
+void FixAmoebaBiTorsion::post_force(int vflag)
 {
   if (disable) return;
 
@@ -667,14 +667,14 @@ void FixBiTorsion::post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixBiTorsion::post_force_respa(int vflag, int ilevel, int /*iloop*/)
+void FixAmoebaBiTorsion::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 {
   if (ilevel == ilevel_respa) post_force(vflag);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixBiTorsion::min_post_force(int vflag)
+void FixAmoebaBiTorsion::min_post_force(int vflag)
 {
   post_force(vflag);
 }
@@ -683,7 +683,7 @@ void FixBiTorsion::min_post_force(int vflag)
    energy of BiTorision term
 ------------------------------------------------------------------------- */
 
-double FixBiTorsion::compute_scalar()
+double FixAmoebaBiTorsion::compute_scalar()
 {
   double all;
   MPI_Allreduce(&ebitorsion,&all,1,MPI_DOUBLE,MPI_SUM,world);
@@ -696,7 +696,7 @@ double FixBiTorsion::compute_scalar()
 // ----------------------------------------------------------------------
 // ----------------------------------------------------------------------
 
-void FixBiTorsion::read_grid_data(char *bitorsion_file)
+void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
 {
   char line[MAXLINE];
   char *eof;
@@ -705,19 +705,20 @@ void FixBiTorsion::read_grid_data(char *bitorsion_file)
   if (me == 0) {
     fp = utils::open_potential(bitorsion_file,lmp,nullptr);
     if (fp == nullptr)
-      error->one(FLERR,"Cannot open fix bitorsion file {}: {}",
+      error->one(FLERR,"Cannot open fix amoeba/bitorsion file {}: {}",
                  bitorsion_file, utils::getsyserror());
 
     eof = fgets(line,MAXLINE,fp);
     eof = fgets(line,MAXLINE,fp);
     eof = fgets(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of fix bitorsion file");
+    if (eof == nullptr) 
+      error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
 
     sscanf(line,"%d",&ntypes);
   }
 
   MPI_Bcast(&ntypes,1,MPI_INT,0,world);
-  if (ntypes == 0) error->all(FLERR,"Fix bitorsion file has no types");
+  if (ntypes == 0) error->all(FLERR,"Fix amoeba/bitorsion file has no types");
 
   btgrid = new double***[ntypes+1];
   nxgrid = new int[ntypes+1];
@@ -733,7 +734,7 @@ void FixBiTorsion::read_grid_data(char *bitorsion_file)
       eof = fgets(line,MAXLINE,fp);
       eof = fgets(line,MAXLINE,fp);
       if (eof == nullptr) 
-        error->one(FLERR,"Unexpected end of fix bitorsion file");
+        error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
       sscanf(line,"%d %d %d",&tmp,&nx,&ny);
     }
 
@@ -751,7 +752,7 @@ void FixBiTorsion::read_grid_data(char *bitorsion_file)
         for (int ix = 0; ix < nx; ix++) {
           eof = fgets(line,MAXLINE,fp);
           if (eof == nullptr) 
-            error->one(FLERR,"Unexpected end of fix bitorsion file");
+            error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
           sscanf(line,"%lg %lg %lg",&xgrid,&ygrid,&value);
           btgrid[itype][ix][iy][0] = xgrid;
           btgrid[itype][ix][iy][1] = ygrid;
@@ -772,11 +773,12 @@ void FixBiTorsion::read_grid_data(char *bitorsion_file)
 // ----------------------------------------------------------------------
 // ----------------------------------------------------------------------
 
-void FixBiTorsion::read_data_header(char *line)
+void FixAmoebaBiTorsion::read_data_header(char *line)
 {
   if (strstr(line,"bitorsions")) {
     sscanf(line,BIGINT_FORMAT,&nbitorsions);
-  } else error->all(FLERR,"Invalid read data header line for fix bitorsion");
+  } else error->all(FLERR,
+                    "Invalid read data header line for fix amoeba/bitorsion");
 }
 
 /* ----------------------------------------------------------------------
@@ -784,7 +786,7 @@ void FixBiTorsion::read_data_header(char *line)
    id_offset is applied to atomID fields if multiple data files are read
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::read_data_section(char *keyword, int n, char *buf,
+void FixAmoebaBiTorsion::read_data_section(char *keyword, int n, char *buf,
                                      tagint id_offset)
 {
   int m,tmp,itype;
@@ -882,7 +884,7 @@ void FixBiTorsion::read_data_section(char *keyword, int n, char *buf,
 
 /* ---------------------------------------------------------------------- */
 
-bigint FixBiTorsion::read_data_skip_lines(char * /*keyword*/)
+bigint FixAmoebaBiTorsion::read_data_skip_lines(char * /*keyword*/)
 {
   return nbitorsions;
 }
@@ -892,7 +894,7 @@ bigint FixBiTorsion::read_data_skip_lines(char * /*keyword*/)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::write_data_header(FILE *fp, int /*mth*/)
+void FixAmoebaBiTorsion::write_data_header(FILE *fp, int /*mth*/)
 {
   fprintf(fp,BIGINT_FORMAT " bitorsions\n",nbitorsions);
 }
@@ -905,7 +907,7 @@ void FixBiTorsion::write_data_header(FILE *fp, int /*mth*/)
   // ny = 6 columns = type + 5 atom IDs
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::write_data_section_size(int /*mth*/, int &nx, int &ny)
+void FixAmoebaBiTorsion::write_data_section_size(int /*mth*/, int &nx, int &ny)
 {
   int i,m;
 
@@ -925,7 +927,7 @@ void FixBiTorsion::write_data_section_size(int /*mth*/, int &nx, int &ny)
    buf allocated by caller as owned BiTorsions by 6
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::write_data_section_pack(int /*mth*/, double **buf)
+void FixAmoebaBiTorsion::write_data_section_pack(int /*mth*/, double **buf)
 {
   int i,m;
 
@@ -956,7 +958,7 @@ void FixBiTorsion::write_data_section_pack(int /*mth*/, double **buf)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::write_data_section_keyword(int /*mth*/, FILE *fp)
+void FixAmoebaBiTorsion::write_data_section_keyword(int /*mth*/, FILE *fp)
 {
   fprintf(fp,"\nBiTorsions\n\n");
 }
@@ -968,7 +970,7 @@ void FixBiTorsion::write_data_section_keyword(int /*mth*/, FILE *fp)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::write_data_section(int /*mth*/, FILE *fp,
+void FixAmoebaBiTorsion::write_data_section(int /*mth*/, FILE *fp,
                                   int n, double **buf, int index)
 {
   for (int i = 0; i < n; i++)
@@ -989,7 +991,7 @@ void FixBiTorsion::write_data_section(int /*mth*/, FILE *fp,
    pack entire state of Fix into one write
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::write_restart(FILE *fp)
+void FixAmoebaBiTorsion::write_restart(FILE *fp)
 {
   if (comm->me == 0) {
     int size = sizeof(bigint);
@@ -1002,7 +1004,7 @@ void FixBiTorsion::write_restart(FILE *fp)
    use state info from restart file to restart the Fix
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::restart(char *buf)
+void FixAmoebaBiTorsion::restart(char *buf)
 {
   nbitorsions = *((bigint *) buf);
 }
@@ -1011,7 +1013,7 @@ void FixBiTorsion::restart(char *buf)
    pack values in local atom-based arrays for restart file
 ------------------------------------------------------------------------- */
 
-int FixBiTorsion::pack_restart(int i, double *buf)
+int FixAmoebaBiTorsion::pack_restart(int i, double *buf)
 {
   int n = 1;
   for (int m = 0; m < num_bitorsion[i]; m++) {
@@ -1031,7 +1033,7 @@ int FixBiTorsion::pack_restart(int i, double *buf)
    unpack values from atom->extra array to restart the fix
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::unpack_restart(int nlocal, int nth)
+void FixAmoebaBiTorsion::unpack_restart(int nlocal, int nth)
 {
   double **extra = atom->extra;
 
@@ -1058,7 +1060,7 @@ void FixBiTorsion::unpack_restart(int nlocal, int nth)
    maxsize of any atom's restart data
 ------------------------------------------------------------------------- */
 
-int FixBiTorsion::maxsize_restart()
+int FixAmoebaBiTorsion::maxsize_restart()
 {
   return 1 + BITORSIONMAX*6;
 }
@@ -1067,7 +1069,7 @@ int FixBiTorsion::maxsize_restart()
    size of atom nlocal's restart data
 ------------------------------------------------------------------------- */
 
-int FixBiTorsion::size_restart(int nlocal)
+int FixAmoebaBiTorsion::size_restart(int nlocal)
 {
   return 1 + num_bitorsion[nlocal]*6;
 }
@@ -1076,7 +1078,7 @@ int FixBiTorsion::size_restart(int nlocal)
    allocate atom-based array
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::grow_arrays(int nmax)
+void FixAmoebaBiTorsion::grow_arrays(int nmax)
 {
   num_bitorsion = memory->grow(num_bitorsion,nmax,"cmap:num_bitorsion");
   bitorsion_type = memory->grow(bitorsion_type,nmax,BITORSIONMAX,
@@ -1103,7 +1105,7 @@ void FixBiTorsion::grow_arrays(int nmax)
    copy values within local atom-based array
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::copy_arrays(int i, int j, int /*delflag*/)
+void FixAmoebaBiTorsion::copy_arrays(int i, int j, int /*delflag*/)
 {
   num_bitorsion[j] = num_bitorsion[i];
 
@@ -1121,7 +1123,7 @@ void FixBiTorsion::copy_arrays(int i, int j, int /*delflag*/)
    initialize one atom's array values, called when atom is created
 ------------------------------------------------------------------------- */
 
-void FixBiTorsion::set_arrays(int i)
+void FixAmoebaBiTorsion::set_arrays(int i)
 {
   num_bitorsion[i] = 0;
 }
@@ -1130,7 +1132,7 @@ void FixBiTorsion::set_arrays(int i)
    pack values in local atom-based array for exchange with another proc
 ------------------------------------------------------------------------- */
 
-int FixBiTorsion::pack_exchange(int i, double *buf)
+int FixAmoebaBiTorsion::pack_exchange(int i, double *buf)
 {
   int n = 0;
   buf[n++] = ubuf(num_bitorsion[i]).d;
@@ -1149,7 +1151,7 @@ int FixBiTorsion::pack_exchange(int i, double *buf)
    unpack values in local atom-based array from exchange with another proc
 ------------------------------------------------------------------------- */
 
-int FixBiTorsion::unpack_exchange(int nlocal, double *buf)
+int FixAmoebaBiTorsion::unpack_exchange(int nlocal, double *buf)
 {
   int n = 0;
   num_bitorsion[nlocal] = (int) ubuf(buf[n++]).i;
@@ -1168,7 +1170,7 @@ int FixBiTorsion::unpack_exchange(int nlocal, double *buf)
    memory usage of local atom-based arrays
 ------------------------------------------------------------------------- */
 
-double FixBiTorsion::memory_usage()
+double FixAmoebaBiTorsion::memory_usage()
 {
   int nmax = atom->nmax;
   double bytes = (double)nmax * sizeof(int);              // num_bitorsion
diff --git a/src/AMOEBA/fix_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
similarity index 92%
rename from src/AMOEBA/fix_bitorsion.h
rename to src/AMOEBA/fix_amoeba_bitorsion.h
index 1bc5fc1012..49af5cc95d 100644
--- a/src/AMOEBA/fix_bitorsion.h
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -13,20 +13,20 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(bitorsion,FixBiTorsion);
+FixStyle(amoeba/bitorsion,FixAmoebaBiTorsion);
 // clang-format on
 #else
 
-#ifndef LMP_FIX_BITORSION_H
-#define LMP_FIX_BITORSION_H
+#ifndef LMP_FIX_AMOEBA_BITORSION_H
+#define LMP_FIX_AMOEBA_BITORSION_H
 
 #include "fix.h"
 namespace LAMMPS_NS {
 
-class FixBiTorsion : public Fix {
+class FixAmoebaBiTorsion : public Fix {
  public:
-  FixBiTorsion(class LAMMPS *, int, char **);
-  ~FixBiTorsion();
+  FixAmoebaBiTorsion(class LAMMPS *, int, char **);
+  ~FixAmoebaBiTorsion();
   int setmask();
   void init();
   void setup(int);
diff --git a/src/AMOEBA/fix_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
similarity index 93%
rename from src/AMOEBA/fix_pitorsion.cpp
rename to src/AMOEBA/fix_amoeba_pitorsion.cpp
index 689097df99..21f2f957ef 100644
--- a/src/AMOEBA/fix_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -12,7 +12,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "fix_pitorsion.h"
+#include "fix_amoeba_pitorsion.h"
 
 #include <cmath>
 
@@ -36,16 +36,15 @@ using namespace MathConst;
 #define LISTDELTA 8196
 #define LB_FACTOR 1.5
 
-
 /* ---------------------------------------------------------------------- */
 
-FixPiTorsion::FixPiTorsion(LAMMPS *lmp, int narg, char **arg) :
+FixAmoebaPiTorsion::FixAmoebaPiTorsion(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   pitorsion_list(nullptr), num_pitorsion(nullptr), pitorsion_type(nullptr),
   pitorsion_atom1(nullptr), pitorsion_atom2(nullptr), pitorsion_atom3(nullptr),
   pitorsion_atom4(nullptr), pitorsion_atom5(nullptr), pitorsion_atom6(nullptr)
 {
-  if (narg != 3) error->all(FLERR,"Illegal fix pitorsion command");
+  if (narg != 3) error->all(FLERR,"Illegal fix amoeba/pitorsion command");
 
   // settings for this fix
 
@@ -103,7 +102,7 @@ FixPiTorsion::FixPiTorsion(LAMMPS *lmp, int narg, char **arg) :
 
 /* --------------------------------------------------------------------- */
 
-FixPiTorsion::~FixPiTorsion()
+FixAmoebaPiTorsion::~FixAmoebaPiTorsion()
 {
   // unregister callbacks to this fix from Atom class
 
@@ -132,7 +131,7 @@ FixPiTorsion::~FixPiTorsion()
 
 /* ---------------------------------------------------------------------- */
 
-int FixPiTorsion::setmask()
+int FixAmoebaPiTorsion::setmask()
 {
   int mask = 0;
   mask |= PRE_NEIGHBOR;
@@ -145,7 +144,7 @@ int FixPiTorsion::setmask()
 
 /* ---------------------------------------------------------------------- */
 
-void FixPiTorsion::init()
+void FixAmoebaPiTorsion::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
@@ -170,7 +169,7 @@ void FixPiTorsion::init()
 
 /* --------------------------------------------------------------------- */
 
-void FixPiTorsion::setup(int vflag)
+void FixAmoebaPiTorsion::setup(int vflag)
 {
   pre_neighbor();
 
@@ -185,21 +184,21 @@ void FixPiTorsion::setup(int vflag)
 
 /* --------------------------------------------------------------------- */
 
-void FixPiTorsion::setup_pre_neighbor()
+void FixAmoebaPiTorsion::setup_pre_neighbor()
 {
   pre_neighbor();
 }
 
 /* --------------------------------------------------------------------- */
 
-void FixPiTorsion::setup_pre_reverse(int eflag, int vflag)
+void FixAmoebaPiTorsion::setup_pre_reverse(int eflag, int vflag)
 {
   pre_reverse(eflag,vflag);
 }
 
 /* --------------------------------------------------------------------- */
 
-void FixPiTorsion::min_setup(int vflag)
+void FixAmoebaPiTorsion::min_setup(int vflag)
 {
   pre_neighbor();
   post_force(vflag);
@@ -211,7 +210,7 @@ void FixPiTorsion::min_setup(int vflag)
      this proc lists the pitorsion exactly once
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::pre_neighbor()
+void FixAmoebaPiTorsion::pre_neighbor()
 {
   int i,m,atom1,atom2,atom3,atom4,atom5,atom6;
 
@@ -278,7 +277,7 @@ void FixPiTorsion::pre_neighbor()
    store eflag, so can use it in post_force to tally per-atom energies
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::pre_reverse(int eflag, int /*vflag*/)
+void FixAmoebaPiTorsion::pre_reverse(int eflag, int /*vflag*/)
 {
   eflag_caller = eflag;
 }
@@ -287,7 +286,7 @@ void FixPiTorsion::pre_reverse(int eflag, int /*vflag*/)
    compute PiTorsion terms
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::post_force(int vflag)
+void FixAmoebaPiTorsion::post_force(int vflag)
 {
   if (disable) return;
 
@@ -568,14 +567,14 @@ void FixPiTorsion::post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixPiTorsion::post_force_respa(int vflag, int ilevel, int /*iloop*/)
+void FixAmoebaPiTorsion::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 {
   if (ilevel == ilevel_respa) post_force(vflag);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixPiTorsion::min_post_force(int vflag)
+void FixAmoebaPiTorsion::min_post_force(int vflag)
 {
   post_force(vflag);
 }
@@ -584,7 +583,7 @@ void FixPiTorsion::min_post_force(int vflag)
    energy of PiTorsion term
 ------------------------------------------------------------------------- */
 
-double FixPiTorsion::compute_scalar()
+double FixAmoebaPiTorsion::compute_scalar()
 {
   double all;
   MPI_Allreduce(&epitorsion,&all,1,MPI_DOUBLE,MPI_SUM,world);
@@ -597,13 +596,14 @@ double FixPiTorsion::compute_scalar()
 // ----------------------------------------------------------------------
 // ----------------------------------------------------------------------
 
-void FixPiTorsion::read_data_header(char *line)
+void FixAmoebaPiTorsion::read_data_header(char *line)
 {
   if (strstr(line,"pitorsions")) {
     sscanf(line,BIGINT_FORMAT,&npitorsions);
   } else if (strstr(line,"pitorsion types")) {
     sscanf(line,"%d",&npitorsion_types);
-  } else error->all(FLERR,"Invalid read data header line for fix pitorsion");
+  } else error->all(FLERR,
+                    "Invalid read data header line for amoeba/fix pitorsion");
 }
 
 /* ----------------------------------------------------------------------
@@ -611,7 +611,7 @@ void FixPiTorsion::read_data_header(char *line)
    id_offset is applied to atomID fields if multiple data files are read
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
+void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf,
                                      tagint id_offset)
 {
   int which;
@@ -622,7 +622,7 @@ void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
   } else if (strstr(keyword,"PiTorsion Coeffs")) {
     sscanf(keyword,"%d",&npitorsion_types);
     which = 1;
-  } else error->all(FLERR,"Invalid read data section for fix pitorsion");
+  } else error->all(FLERR,"Invalid read data section for fix amoeba/pitorsion");
   
   // loop over lines of PiTorsion Coeffs
   // tokenize the line into values
@@ -640,7 +640,7 @@ void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
       *next = '\0';
       sscanf(buf,"%d %lg",&itype,&value);
       if (itype <= 0 || itype > npitorsion_types)
-        error->all(FLERR,"Incorrect args for pitorsion coefficients");
+        error->all(FLERR,"Incorrect args for fix amoeba/pitorsion coeffs");
       kpit[itype] = value;
       buf = next + 1;
     }
@@ -763,7 +763,7 @@ void FixPiTorsion::read_data_section(char *keyword, int n, char *buf,
 
 /* ---------------------------------------------------------------------- */
 
-bigint FixPiTorsion::read_data_skip_lines(char *keyword)
+bigint FixAmoebaPiTorsion::read_data_skip_lines(char *keyword)
 {
   if (strcmp(keyword,"PiTorsions") == 0) return npitorsions;
   if (strcmp(keyword,"PiTorsion Coeffs") == 0) return (bigint) npitorsion_types;
@@ -775,7 +775,7 @@ bigint FixPiTorsion::read_data_skip_lines(char *keyword)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_data_header(FILE *fp, int mth)
+void FixAmoebaPiTorsion::write_data_header(FILE *fp, int mth)
 {
   if (mth == 0) fprintf(fp,BIGINT_FORMAT " pitorsions\n",npitorsions);
   else if (mth == 1) 
@@ -787,7 +787,7 @@ void FixPiTorsion::write_data_header(FILE *fp, int mth)
    # of data sections = 2 for this fix
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_data_section_size(int mth, int &nx, int &ny)
+void FixAmoebaPiTorsion::write_data_section_size(int mth, int &nx, int &ny)
 {
   int i,m;
 
@@ -824,7 +824,7 @@ void FixPiTorsion::write_data_section_size(int mth, int &nx, int &ny)
    buf allocated by caller as owned PiTorsions by 7
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_data_section_pack(int mth, double **buf)
+void FixAmoebaPiTorsion::write_data_section_pack(int mth, double **buf)
 {
   int i,m;
 
@@ -875,7 +875,7 @@ void FixPiTorsion::write_data_section_pack(int mth, double **buf)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_data_section_keyword(int mth, FILE *fp)
+void FixAmoebaPiTorsion::write_data_section_keyword(int mth, FILE *fp)
 {
   if (mth == 0) fprintf(fp,"\nPiTorsions\n\n");
   else if (mth == 1) fprintf(fp,"\nPiTorsion Coeffs\n\n");
@@ -888,7 +888,7 @@ void FixPiTorsion::write_data_section_keyword(int mth, FILE *fp)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_data_section(int mth, FILE *fp,
+void FixAmoebaPiTorsion::write_data_section(int mth, FILE *fp,
                                       int n, double **buf, int index)
 {
   // PiTorsions section
@@ -921,7 +921,7 @@ void FixPiTorsion::write_data_section(int mth, FILE *fp,
    pack entire state of Fix into one write
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::write_restart(FILE *fp)
+void FixAmoebaPiTorsion::write_restart(FILE *fp)
 {
   if (comm->me == 0) {
     int size = sizeof(bigint);
@@ -934,7 +934,7 @@ void FixPiTorsion::write_restart(FILE *fp)
    use state info from restart file to restart the Fix
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::restart(char *buf)
+void FixAmoebaPiTorsion::restart(char *buf)
 {
   npitorsions = *((bigint *) buf);
 }
@@ -943,7 +943,7 @@ void FixPiTorsion::restart(char *buf)
    pack values in local atom-based arrays for restart file
 ------------------------------------------------------------------------- */
 
-int FixPiTorsion::pack_restart(int i, double *buf)
+int FixAmoebaPiTorsion::pack_restart(int i, double *buf)
 {
   int n = 1;
   for (int m = 0; m < num_pitorsion[i]; m++) {
@@ -964,7 +964,7 @@ int FixPiTorsion::pack_restart(int i, double *buf)
    unpack values from atom->extra array to restart the fix
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::unpack_restart(int nlocal, int nth)
+void FixAmoebaPiTorsion::unpack_restart(int nlocal, int nth)
 {
   double **extra = atom->extra;
 
@@ -992,7 +992,7 @@ void FixPiTorsion::unpack_restart(int nlocal, int nth)
    maxsize of any atom's restart data
 ------------------------------------------------------------------------- */
 
-int FixPiTorsion::maxsize_restart()
+int FixAmoebaPiTorsion::maxsize_restart()
 {
   return 1 + PITORSIONMAX*6;
 }
@@ -1001,7 +1001,7 @@ int FixPiTorsion::maxsize_restart()
    size of atom nlocal's restart data
 ------------------------------------------------------------------------- */
 
-int FixPiTorsion::size_restart(int nlocal)
+int FixAmoebaPiTorsion::size_restart(int nlocal)
 {
   return 1 + num_pitorsion[nlocal]*7;
 }
@@ -1010,7 +1010,7 @@ int FixPiTorsion::size_restart(int nlocal)
    allocate atom-based arrays
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::grow_arrays(int nmax)
+void FixAmoebaPiTorsion::grow_arrays(int nmax)
 {
   num_pitorsion = memory->grow(num_pitorsion,nmax,"pitorsion:num_pitorsion");
   pitorsion_type = memory->grow(pitorsion_type,nmax,PITORSIONMAX,
@@ -1039,7 +1039,7 @@ void FixPiTorsion::grow_arrays(int nmax)
    copy values within local atom-based array
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::copy_arrays(int i, int j, int /*delflag*/)
+void FixAmoebaPiTorsion::copy_arrays(int i, int j, int /*delflag*/)
 {
   num_pitorsion[j] = num_pitorsion[i];
 
@@ -1058,7 +1058,7 @@ void FixPiTorsion::copy_arrays(int i, int j, int /*delflag*/)
    initialize one atom's array values, called when atom is created
 ------------------------------------------------------------------------- */
 
-void FixPiTorsion::set_arrays(int i)
+void FixAmoebaPiTorsion::set_arrays(int i)
 {
   num_pitorsion[i] = 0;
 }
@@ -1067,7 +1067,7 @@ void FixPiTorsion::set_arrays(int i)
    pack values in local atom-based array for exchange with another proc
 ------------------------------------------------------------------------- */
 
-int FixPiTorsion::pack_exchange(int i, double *buf)
+int FixAmoebaPiTorsion::pack_exchange(int i, double *buf)
 {
   int n = 0;
   buf[n++] = ubuf(num_pitorsion[i]).d;
@@ -1087,7 +1087,7 @@ int FixPiTorsion::pack_exchange(int i, double *buf)
    unpack values in local atom-based array from exchange with another proc
 ------------------------------------------------------------------------- */
 
-int FixPiTorsion::unpack_exchange(int nlocal, double *buf)
+int FixAmoebaPiTorsion::unpack_exchange(int nlocal, double *buf)
 {
   int n = 0;
   num_pitorsion[nlocal] = (int) ubuf(buf[n++]).i;
@@ -1107,7 +1107,7 @@ int FixPiTorsion::unpack_exchange(int nlocal, double *buf)
    memory usage of local atom-based arrays
 ------------------------------------------------------------------------- */
 
-double FixPiTorsion::memory_usage()
+double FixAmoebaPiTorsion::memory_usage()
 {
   int nmax = atom->nmax;
   double bytes = (double)nmax * sizeof(int);             // num_pitorsion
diff --git a/src/AMOEBA/fix_pitorsion.h b/src/AMOEBA/fix_amoeba_pitorsion.h
similarity index 92%
rename from src/AMOEBA/fix_pitorsion.h
rename to src/AMOEBA/fix_amoeba_pitorsion.h
index e335c6efa1..d1404c2580 100644
--- a/src/AMOEBA/fix_pitorsion.h
+++ b/src/AMOEBA/fix_amoeba_pitorsion.h
@@ -13,20 +13,20 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(pitorsion,FixPiTorsion);
+FixStyle(amoeba/pitorsion,FixAmoebaPiTorsion);
 // clang-format on
 #else
 
-#ifndef LMP_FIX_PITORSION_H
-#define LMP_FIX_PITORSION_H
+#ifndef LMP_FIX_AMOEBA_PITORSION_H
+#define LMP_FIX_AMOEBA_PITORSION_H
 
 #include "fix.h"
 namespace LAMMPS_NS {
 
-class FixPiTorsion : public Fix {
+class FixAmoebaPiTorsion : public Fix {
  public:
-  FixPiTorsion(class LAMMPS *, int, char **);
-  ~FixPiTorsion();
+  FixAmoebaPiTorsion(class LAMMPS *, int, char **);
+  ~FixAmoebaPiTorsion();
   int setmask();
   void init();
   void setup(int);
diff --git a/src/modify.cpp b/src/modify.cpp
index 07d5b8ee9b..3bb85d55f8 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -810,7 +810,8 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
 
   const char *exceptions[] =
     {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx",
-     "deprecated", "STORE/KIM", "pitorsion", "bitorsion", nullptr};
+     "deprecated", "STORE/KIM", "amoeba/pitorsion", "amoeba/bitorsion", 
+     nullptr};
 
   if (domain->box_exist == 0) {
     int m;

From 0b2eda5f1d659b876fa2b30583c34433a7568395 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 24 Mar 2022 08:43:27 -0600
Subject: [PATCH 092/585] doc page edits

---
 doc/src/Howto_amoeba.rst | 70 +++++++++++++++++++++++++++-------------
 1 file changed, 47 insertions(+), 23 deletions(-)

diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index f60220f71b..9460d54200 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -3,8 +3,8 @@ AMOEBA and HIPPO force fields
 
 The AMOEBA and HIPPO polarizable force fields were developed by Jay
 Ponder's group at U Washington at St Louis.  Their implementation in
-LAMMPS was done using code provided by the Ponder group from their
-`Tinker MD code <https://dasher.wustl.edu/tinker/>`_ written in F90.
+LAMMPS was done using F90 code provided by the Ponder group from their
+`Tinker MD code <https://dasher.wustl.edu/tinker/>`_
 
 NOTE: what version of AMOEBA and HIPPO does LAMMPS implement?
 
@@ -12,13 +12,13 @@ These force fields can be used when polarization effects are desired
 in simulations of water, organic molecules, and biomolecules including
 proteins, provided that parameterizations (force field files) are
 available for the systems you are interested in.  Files in the LAMMPS
-potentials with a "amoeba" or "hippo" suffix can be used.  The Tinker
-distribution and website may have other such files.
+potentials directory with a "amoeba" or "hippo" suffix can be used.
+The Tinker distribution and website may have other force field files.
 
 Note that currently, HIPPO can only be used for water systems, but
 HIPPO files for a variety of small organic and biomolecules are in
-preparation by the Ponder group.  They will be included in the LAMMPS
-distribution when available.
+preparation by the Ponder group.  Those force field files will be
+included in the LAMMPS distribution when available.
 
 The :doc:`pair_style amoeba <pair_amoeba>` doc page gives a brief
 description of the AMOEBA and HIPPO force fields.  Further details for
@@ -28,26 +28,50 @@ AMOEBA are in these papers: :ref:`(Ren) <amoeba-Ren>`, :ref:`(Shi)
 
 ----------
 
-To use the AMOEBA force field in LAMMPS you should use these commands
-appropriately in your input script.  The only change needed for a
-HIPPO simulation is for the pair_style and pair_coeff commands.
-See examples/amoeba for example input scripts.
+To use the AMOEBA force field in LAMMPS you should use command like
+these appropriately in your input script.  The only change needed for
+a HIPPO simulation is for the pair_style and pair_coeff commands.  See
+examples/amoeba for example input scripts for both AMOEBA and HIPPO.
 
 .. code-block:: LAMMPS
 
-   units real                         # required
-   atom_style hybrid full amoeba
-   bond_style amoeba
-   angle_style amoeba
-   dihedral_style amoeba
-   fix amtype all property/atom i_amtype ghost yes    # fix ID matches read_data command
-   fix amoeba1 all property/atom &                    # fix ID (amoeba12) does not matter
-       i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
-   fix amoeba2 all property/atom i_polaxe             
-   read_data filename fix amtype NULL "Tinker Types"  # fix ID matches fix command
-   pair_coeff * * ../potentials/protein.prm.amoeba ../potentials/protein.key.amoeba  # for AMOEBA
-   pair_coeff * * ../potentials/water.prm.hippo ../potentials/water.key.hippo  # for HIPPO
-   special_bonds lj/coul 0.5 0.5 0.5 one/five yes
+   units              real                           # required
+   atom_style         amoeba
+   bond_style         class2                         # CLASS2 package
+   angle_style        amoeba
+   dihedral_style     fourier                        # EXTRA-MOLECULE package
+   improper_style     amoeba
+                                                     # required per-atom data
+   fix                amtype all property/atom i_amtype ghost yes
+   fix                extra all property/atom &                      
+                      i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+   fix                polaxe all property/atom i_polaxe
+
+   fix                pit all amoeba/pitorsion       # PiTorsion terms in FF
+   fix_modify         pit energy yes
+                                                     # Bitorsion terms in FF
+   fix                bit all amoeba/bitorsion bitorsion.ubiquitin.data  
+   fix_modify         bit energy yes
+
+   read_data          data.ubiquitin fix amtype NULL "Tinker Types" &
+                      fix pit "pitorsion types" "PiTorsion Coeffs" &
+                      fix pit pitorsions PiTorsions &
+                      fix bit bitorsions BiTorsions
+
+   pair_style         amoeba                          # AMOEBA FF
+   pair_coeff         * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+
+   pair_style         hippo                           # HIPPO FF
+   pair_coeff         * * hippo_water.prm hippo_water.key
+
+   special_bonds      lj/coul 0.5 0.5 0.5 one/five yes     # 1-5 neighbors
+
+
+NOTE: that some options not needed for simpler systems
+
+NOTE: tinker2lmp.py tool
+
+NOTE: are some commands not needed if system is simple and not ubi2 ?
 
 Both AMOEBA and HIPPO use amoeba for bond/angle/dihedral styles,
 assuming the molecular system has bonds, angles, or dihedrals.  These

From 365f5f7ad75e9baa682754006334ca141d899b43 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 28 Mar 2022 15:24:19 -0600
Subject: [PATCH 093/585] tweaks

---
 doc/src/Howto.rst                   | 1 +
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 2 +-
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst
index 8d8b7fb059..5b1ba55d7d 100644
--- a/doc/src/Howto.rst
+++ b/doc/src/Howto.rst
@@ -63,6 +63,7 @@ Force fields howto
    :maxdepth: 1
 
    Howto_bioFF
+   Howto_amoeba
    Howto_tip3p
    Howto_tip4p
    Howto_spc
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index e9ff52a0b7..92cf10c5ce 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -374,7 +374,7 @@ void FixAmoebaBiTorsion::post_force(int vflag)
   // NOTE: extra until figure everything out
 
   int k,btype;
-  double radian;
+  double radian;   // radians -> degrees = 57+
   double engfraction;
   int nlist,list[6];
   double v[6];

From 9b53bd0fbf0ba6bd7723b46a3ab4fb32e18bf2d4 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 29 Mar 2022 09:45:24 -0600
Subject: [PATCH 094/585] bitorsion fix

---
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 462 +++++++++++++++++++++-------
 src/AMOEBA/fix_amoeba_bitorsion.h   |  18 +-
 2 files changed, 366 insertions(+), 114 deletions(-)

diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 92cf10c5ce..31dfd948c7 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -37,45 +37,6 @@ using namespace MathConst;
 #define LB_FACTOR 1.5
 #define MAXLINE 1024
 
-// NOTE: extra until figure things out
-
-int tnx(int k) {
-  return 0;
-}
-int tny(int k) {
-  return 0;
-}
-int ttx(int i, int j) {
-  return 0;
-}
-int tty(int i, int j) {
-  return 0;
-}
-int ttxy(int i,int j) {
-  return 0;
-}
-double tbf(int i,int j) {
-  return 0.0;
-}
-double tbx(int i,int j) {
-  return 0.0;
-}
-double tby(int i,int j) {
-  return 0.0;
-}
-double tbxy(int i,int j) {
-  return 0.0;
-}
-
-void chkttor(int ib, int ic, int id, int sign, double value1, double value2) {
-}
-
-void bcuint1(double *ftt, double *ft1, double *ft2, double *ft12,
-             double x1l, double x1u, double y1l, double y1u, 
-             double value1, double value2, 
-             double e, double dedang1, double dedang2) {
-}
-
 /* ---------------------------------------------------------------------- */
 
 FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) :
@@ -108,6 +69,7 @@ FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) :
   // read and setup BiTorsion grid data
 
   read_grid_data(arg[3]);
+  create_splines();
 
   // perform initial allocation of atom-based arrays
 
@@ -164,9 +126,20 @@ FixAmoebaBiTorsion::~FixAmoebaBiTorsion()
 
   delete [] nxgrid;
   delete [] nygrid;
-  for (int itype = 1; itype <= ntypes; itype++)
-    memory->destroy(btgrid[itype]);
-  delete [] btgrid;
+  for (int itype = 1; itype <= nbitypes; itype++) {
+    memory->destroy(ttx[itype]);
+    memory->destroy(tty[itype]);
+    memory->destroy(tbf[itype]);
+    memory->destroy(tbx[itype]);
+    memory->destroy(tby[itype]);
+    memory->destroy(tbxy[itype]);
+  }
+  delete [] ttx;
+  delete [] tty;
+  delete [] tbf;
+  delete [] tbx;
+  delete [] tby;
+  delete [] tbxy;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -324,8 +297,8 @@ void FixAmoebaBiTorsion::post_force(int vflag)
 {
   if (disable) return;
 
-  int ia,ib,ic,id,ie;
-  int nlo,nhi,nt;
+  int ia,ib,ic,id,ie,btype;
+  int nx,ny,nlo,nhi,nt;
   int xlo,ylo;
   int pos1,pos2;
   double e,fgrp,sign;
@@ -371,15 +344,11 @@ void FixAmoebaBiTorsion::post_force(int vflag)
   double ftt[4],ft12[4];
   double ft1[4],ft2[4];
 
-  // NOTE: extra until figure everything out
-
-  int k,btype;
-  double radian;   // radians -> degrees = 57+
   double engfraction;
   int nlist,list[6];
   double v[6];
 
-  // END of NOTE
+  double radian2degree = 180.0 / MY_PI;
 
   ebitorsion = 0.0;
   int eflag = eflag_caller;
@@ -396,9 +365,6 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     ic = bitorsion_list[n][2];
     id = bitorsion_list[n][3];
     ie = bitorsion_list[n][4];
-
-    // NOTE: is a btype ever used, i.e. as index into spline tables?
-
     btype = bitorsion_list[n][5];
 
     xia = x[ia][0];
@@ -451,84 +417,92 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
     cosine1 = (xt*xu + yt*yu + zt*zu) / rtru;
     cosine1 = MIN(1.0,MAX(-1.0,cosine1));
-    angle1 = radian * acos(cosine1);
+    angle1 = radian2degree * acos(cosine1);
     sign = xba*xu + yba*yu + zba*zu;
-    if (sign < 0.0)  angle1 = -angle1;
+    if (sign < 0.0) angle1 = -angle1;
     value1 = angle1;
 
     rdc = sqrt(xdc*xdc + ydc*ydc + zdc*zdc);
     cosine2 = (xu*xv + yu*yv + zu*zv) / rurv;
     cosine2 = MIN(1.0,MAX(-1.0,cosine2));
-    angle2 = radian * acos(cosine2);
+    angle2 = radian2degree * acos(cosine2);
     sign = xcb*xv + ycb*yv + zcb*zv;
-    if (sign < 0.0)  angle2 = -angle2;
+    if (sign < 0.0) angle2 = -angle2;
     value2 = angle2;
 
     // check for inverted chirality at the central atom
+    // inputs = ib,ic,id
+    // outputs = sign,value1,value2
 
     chkttor(ib,ic,id,sign,value1,value2);
 
-    // use bicubic interpolation to compute spline values
-    // NOTE: need to worry about C vs Fortran indexing
-    //       both here and in the methods called
-    // NOTE: make sure pos1 and pos2 are ints
+    // 2 binary searches to find location of angles 1,2 in grid
+    // ttx,tty are 0-indexed here, 1-indexed in Tinker
+    // xlo,ylo = final location, each one less than in Tinker
 
-    nlo = 1;
-    nhi = tnx(k);
+    nx = nxgrid[btype];
+    ny = nygrid[btype];
+
+    nlo = 0;
+    nhi = nx-1;
     while (nhi-nlo > 1) {
       nt = (nhi+nlo) / 2;
-      if (ttx(nt,k) > value1) nhi = nt;
+      if (ttx[btype][nt] > value1) nhi = nt;
       else nlo = nt;
     }
-
     xlo = nlo;
-    nlo = 1;
-    nhi = tny(k);
+
+    nlo = 0;
+    nhi = ny-1;
     while (nhi-nlo > 1) {
       nt = (nhi + nlo)/2;
-      if (tty(nt,k) > value2) nhi = nt;
+      if (tty[btype][nt] > value2) nhi = nt;
       else nlo = nt;
     }
-       
     ylo = nlo;
-    x1l = ttx(xlo,k);
-    x1u = ttx(xlo+1,k);
-    y1l = tty(ylo,k);
-    y1u = tty(ylo+1,k);
-    pos2 = ylo*tnx(k) + xlo;
-    pos1 = pos2 - tnx(k);
 
-    ftt[0] = tbf(pos1,k);
-    ftt[1] = tbf(pos1+1,k);
-    ftt[2] = tbf(pos2+1,k);
-    ftt[3] = tbf(pos2,k);
+    // fill ftt,ft1,ft2,ft12 vecs with spline coeffs near xlo,ylo grid pt
+    // ttx,tty,tbf,tbx,tby,tbxy are 0-indexed here, 1-indexed in Tinker
+    // xlo,ylo,pos1,pos2 are all one less than in Tinker
 
-    ft1[0] = tbx(pos1,k);
-    ft1[1] = tbx(pos1+1,k);
-    ft1[2] = tbx(pos2+1,k);
-    ft1[3] = tbx(pos2,k);
+    x1l = ttx[btype][xlo];
+    x1u = ttx[btype][xlo+1];
+    y1l = tty[btype][ylo];
+    y1u = tty[btype][ylo+1];
 
-    ft2[0] = tby(pos1,k);
-    ft2[1] = tby(pos1+1,k);
-    ft2[2] = tby(pos2+1,k);
-    ft2[3] = tby(pos2,k);
+    pos2 = ylo*nx + xlo;
+    pos1 = pos2 - nx;
 
-    ft12[0] = tbxy(pos1,k);
-    ft12[1] = tbxy(pos1+1,k);
-    ft12[2] = tbxy(pos2+1,k);
-    ft12[3] = tbxy(pos2,k);
+    ftt[0] = tbf[btype][pos1];
+    ftt[1] = tbf[btype][pos1+1];
+    ftt[2] = tbf[btype][pos2+1];
+    ftt[3] = tbf[btype][pos2];
+
+    ft1[0] = tbx[btype][pos1];
+    ft1[1] = tbx[btype][pos1+1];
+    ft1[2] = tbx[btype][pos2+1];
+    ft1[3] = tbx[btype][pos2];
+
+    ft2[0] = tby[btype][pos1];
+    ft2[1] = tby[btype][pos1+1];
+    ft2[2] = tby[btype][pos2+1];
+    ft2[3] = tby[btype][pos2];
+
+    ft12[0] = tbxy[btype][pos1];
+    ft12[1] = tbxy[btype][pos1+1];
+    ft12[2] = tbxy[btype][pos2+1];
+    ft12[3] = tbxy[btype][pos2];
+
+    // bicuint1() uses bicubic interpolation to compute interpolated values
+    // outputs = e,dedang1,dedang2
 
     bcuint1(ftt,ft1,ft2,ft12,x1l,x1u,y1l,y1u,value1,value2,
             e,dedang1,dedang2);
 
-    // NOTE: remove ttorunit if 1.0 ?
-    // NOTE: what are radian units ?
-    // NOTE: value of sign is set twice above ??
-
     double ttorunit = 1.0;
     e *= ttorunit;
-    dedang1 = sign * ttorunit * radian * dedang1;
-    dedang2 = sign * ttorunit * radian * dedang2;
+    dedang1 = sign * ttorunit * radian2degree * dedang1;
+    dedang2 = sign * ttorunit * radian2degree * dedang2;
 
     // fraction of energy for each atom
 
@@ -680,7 +654,7 @@ void FixAmoebaBiTorsion::min_post_force(int vflag)
 }
 
 /* ----------------------------------------------------------------------
-   energy of BiTorision term
+   energy of BiTorsion term
 ------------------------------------------------------------------------- */
 
 double FixAmoebaBiTorsion::compute_scalar()
@@ -692,10 +666,24 @@ double FixAmoebaBiTorsion::compute_scalar()
 
 // ----------------------------------------------------------------------
 // ----------------------------------------------------------------------
-// methods to read BiTorsion grid file, perform interpolation
+// methods to read BiTorsion grid file, spline grids, perform interpolation
 // ----------------------------------------------------------------------
 // ----------------------------------------------------------------------
 
+/* ----------------------------------------------------------------------
+   read grid data from bitorsion_file produced by tinker2lmp.py
+   one entry for each biotorsion type
+   when complete:
+     nbitypes = # of bitorsion types
+     nxgrid,nygrid = x,y dimensions of grid for each type
+     ttx,tty = vectors of x,y angles for each type
+               length = nx or ny, 0-indexed
+     tbf = vector of 2d grid values for each type
+           length = nx*ny, 0-indexed, x varies fastest
+     ttx,tty,tbf are similar to Tinker data structs
+     here they are 0-indexed, in Tinker they are 1-indexed
+------------------------------------------------------------------------- */
+
 void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
 {
   char line[MAXLINE];
@@ -714,22 +702,27 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
     if (eof == nullptr) 
       error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
 
-    sscanf(line,"%d",&ntypes);
+    sscanf(line,"%d",&nbitypes);
   }
 
-  MPI_Bcast(&ntypes,1,MPI_INT,0,world);
-  if (ntypes == 0) error->all(FLERR,"Fix amoeba/bitorsion file has no types");
+  MPI_Bcast(&nbitypes,1,MPI_INT,0,world);
+  if (nbitypes == 0) error->all(FLERR,"Fix amoeba/bitorsion file has no types");
 
-  btgrid = new double***[ntypes+1];
-  nxgrid = new int[ntypes+1];
-  nygrid = new int[ntypes+1];
+  // allocate data structs
+  // type index ranges from 1 to Nbitypes, so allocate one larger
+
+  nxgrid = new int[nbitypes+1];
+  nygrid = new int[nbitypes+1];
+  ttx = new double*[nbitypes+1];
+  tty = new double*[nbitypes+1];
+  tbf = new double*[nbitypes+1];
 
   // read one array for each BiTorsion type from file
 
   int tmp,nx,ny;
   double xgrid,ygrid,value;
 
-  for (int itype = 1; itype <= ntypes; itype++) {
+  for (int itype = 1; itype <= nbitypes; itype++) {
     if (me == 0) {
       eof = fgets(line,MAXLINE,fp);
       eof = fgets(line,MAXLINE,fp);
@@ -743,7 +736,9 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
     nxgrid[itype] = nx;
     nygrid[itype] = ny;
 
-    memory->create(btgrid[itype],nx,ny,3,"bitorsion:btgrid");
+    memory->create(ttx[itype],nx,"bitorsion:ttx");
+    memory->create(tty[itype],ny,"bitorsion:tty");
+    memory->create(tbf[itype],nx*ny,"bitorsion:tbf");
 
     // NOTE: should read this chunk of lines with utils in single read
 
@@ -754,19 +749,266 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
           if (eof == nullptr) 
             error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
           sscanf(line,"%lg %lg %lg",&xgrid,&ygrid,&value);
-          btgrid[itype][ix][iy][0] = xgrid;
-          btgrid[itype][ix][iy][1] = ygrid;
-          btgrid[itype][ix][iy][2] = value;
+          if (iy == 0) ttx[itype][ix] = xgrid;
+          if (ix == 0) tty[itype][iy] = ygrid;
+          tbf[itype][iy*nx+ix] = value;
         }
       }
     }
 
-    MPI_Bcast(&btgrid[itype][0][0][0],nx*ny*3,MPI_DOUBLE,0,world);
+    MPI_Bcast(ttx[itype],nx,MPI_DOUBLE,0,world);
+    MPI_Bcast(tty[itype],ny,MPI_DOUBLE,0,world);
+    MPI_Bcast(tbf[itype],nx*ny,MPI_DOUBLE,0,world);
   }
 
   if (me == 0) fclose(fp);
 }
 
+/* ----------------------------------------------------------------------
+   create spline data structs for each bitorsion type
+   based on Tinker ktortor.f
+   when complete:
+     tbx,tby = spline coeffs
+     tbxy = vector of 2d grid values for each type, x varies fastest
+     tbx,tby,tbxy are similar to Tinker data structs
+     here they are 0-indexed, in Tinker they are 1-indexed
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::create_splines()
+{
+  int i,j,nx,ny;
+
+  // allocate work vectors for cspline() and nspline() methods
+  // all are 0-indexed here and in Tinker
+  // tmp1,tmp2 = (x,y) inputs to spline methods
+  // bs = retained output from spline methods
+  // cs,ds,tmp3-7 = additional outputs from spline methods, not retained
+  // allocate to max length of any grid dimension for all types
+
+  double *bs,*cs,*ds;
+  double *tmp1,*tmp2;
+  double *tmp3,*tmp4,*tmp5,*tmp6,*tmp7;
+
+  int maxdim = 0;
+  for (int itype = 1; itype <= nbitypes; itype++) {
+    maxdim = MAX(maxdim,nxgrid[itype]);
+    maxdim = MAX(maxdim,nygrid[itype]);
+  }
+
+  memory->create(bs,maxdim,"bitorsion:bs");
+  memory->create(cs,maxdim,"bitorsion:cs");
+  memory->create(ds,maxdim,"bitorsion:ds");
+  memory->create(tmp1,maxdim,"bitorsion:tmp1");
+  memory->create(tmp2,maxdim,"bitorsion:tmp2");
+  memory->create(tmp3,maxdim,"bitorsion:tmp3");
+  memory->create(tmp4,maxdim,"bitorsion:tmp4");
+  memory->create(tmp5,maxdim,"bitorsion:tmp5");
+  memory->create(tmp6,maxdim,"bitorsion:tmp6");
+  memory->create(tmp7,maxdim,"bitorsion:tmp7");
+
+  // allocate data structs
+  // type index ranges from 1 to Nbitypes, so allocate one larger
+
+  tbx = new double*[nbitypes+1];
+  tby = new double*[nbitypes+1];
+  tbxy = new double*[nbitypes+1];
+
+  for (int itype = 1; itype <= nbitypes; itype++) {
+
+    nx = nxgrid[itype];
+    ny = nygrid[itype];
+
+    // cyclic = 1 if angle range is -180.0 to 180.0 in both dims
+    // error if cyclic and x,y pairs of edges of 2d array values do not match
+    // equality comparisons are within eps
+    
+    int cyclic = 1;
+    double eps = 1.0e-6;
+
+    if (fabs(fabs(ttx[itype][0]-ttx[itype][nx-1]) - 360.0) > eps) cyclic = 0;
+    if (fabs(fabs(tty[itype][0]-tty[itype][ny-1]) - 360.0) > eps) cyclic = 0;
+
+    if (cyclic) {
+      // do error check on matching edge values
+    }
+
+    // allocate nx*ny vectors for itype
+
+    memory->create(tbx[itype],nx*ny,"bitorsion:tbx");
+    memory->create(tby[itype],nx*ny,"bitorsion:tby");
+    memory->create(tbxy[itype],nx*ny,"bitorsion:tbxy");
+
+    // spline fit of derivatives about 1st torsion
+
+    for (int i = 0; i < nx; i++) 
+      tmp1[i] = ttx[itype][i];
+
+    for (int j = 0; j < ny; j++) {
+      for (int i = 0; i < nx; i++) 
+        tmp2[i] = tbf[itype][j*nx+i];
+
+      if (cyclic) 
+        cspline(nx-1,tmp1,tmp2,bs,cs,ds,tmp3,tmp4,tmp5,tmp6,tmp7);
+      else 
+        nspline(nx-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
+
+      for (int i = 0; i < nx; i++) 
+        tbx[itype][j*nx+i] = bs[i];
+    }
+
+    // spline fit of derivatives about 2nd torsion
+
+    for (int j = 0; j < ny; j++)
+      tmp1[j] = ttx[itype][j];
+
+    for (int i = 0; i < nx; i++) {
+      for (int j = 0; j < ny; j++)
+        tmp2[j] = tbf[itype][j*nx+i];
+
+      if (cyclic) 
+        cspline(ny-1,tmp1,tmp2,bs,cs,ds,tmp3,tmp4,tmp5,tmp6,tmp7);
+      else 
+        nspline(ny-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
+
+      for (int j = 0; i < ny; j++) 
+        tby[itype][j*nx+i] = bs[j];
+    }
+
+    // spline fit of cross derivatives about both torsions
+
+    for (int j = 0; j < ny; j++)
+      tmp1[j] = ttx[itype][j];
+
+    for (int i = 0; i < nx; i++) {
+      for (int j = 0; j < ny; j++)
+        tmp2[j] = tbx[itype][j*nx+i];
+
+      if (cyclic) 
+        cspline(ny-1,tmp1,tmp2,bs,cs,ds,tmp3,tmp4,tmp5,tmp6,tmp7);
+      else 
+        nspline(ny-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
+
+      for (int j = 0; i < ny; j++) 
+        tbxy[itype][j*nx+i] = bs[j];
+    }
+  }
+
+  // free work vectors local to this method
+
+  memory->destroy(bs);
+  memory->destroy(cs);
+  memory->destroy(ds);
+  memory->destroy(tmp1);
+  memory->destroy(tmp2);
+  memory->destroy(tmp3);
+  memory->destroy(tmp4);
+  memory->destroy(tmp5);
+  memory->destroy(tmp6);
+  memory->destroy(tmp7);
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::cspline(int n, double *xn, double *fn, 
+                                 double *b, double *c, double *d,
+                                 double *h, double *du, double *dm, 
+                                 double *rc, double *rs)
+{
+}
+
+/* ----------------------------------------------------------------------
+   Tinker method
+   nspline() computes coefficients for an nonperiodic cubic spline
+     with natural boundary conditions where the first and last second
+     derivatives are already known
+   all vectors are of length n+1 and are indexed from 0 to n inclusive
+   n,x0,y0 are inputs
+   rest of args are outputs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::nspline(int n, double *x0, double *y0, 
+                                 double *s1, double *s2,
+                                 double *h, double *g, double *dy, 
+                                 double *dla, double *dmu)
+{
+  int i;
+  double t;
+
+  // set first and last second deriviatives to zero
+
+  double y21 = 0.0;
+  double y2n = 0.0;
+
+  // find the intervals to be used
+
+  for (i = 0; i <= n-1; i++) {
+    h[i] = x0[i+1] - x0[i];
+    dy[i] = (y0[i+1]-y0[i]) / h[i];
+  }
+
+  // calculate the spline coeffcients
+
+  for (i = 1; i <= n-1; i++) {
+    dla[i] = h[i] / (h[i]+h[i-1]);
+    dmu[i] = 1.0 - dla[i];
+    g[i] = 3.0 * (dla[i]*dy[i-1]+dmu[i]*dy[i]);
+  }
+
+  // set the initial value via natural boundary condition
+  
+  dla[n] = 1.0;
+  dla[0] = 0.0;
+  dmu[n] = 0.0;
+  dmu[0] = 1.0;
+  g[0] = 3.0*dy[0] - 0.5*h[0]*y21;
+  g[n] = 3.0*dy[n-1] + 0.5*h[n-1]*y2n;
+
+  // solve the triagonal system of linear equations
+
+  dmu[0] = 0.5 * dmu[0];
+  g[0] = 0.5 * g[0];
+
+  for (i = 1; i <= n; i++) {
+    t = 2.0 - dmu[i-1]*dla[i];
+    dmu[i] = dmu[i] / t;
+    g[i] = (g[i]-g[i-1]*dla[i]) / t;
+  }
+  for (i = n-1; i >= 0; i--)
+    g[i] = g[i] - dmu[i]*g[i+1];
+
+  // get the first derivative at each grid point
+
+  for (i = 0; i <= n; i++)
+    s1[i] = g[i];
+
+  // get the second derivative at each grid point
+
+  s2[0] = y21;
+  s2[n] = y2n;
+  for (i = 1; i <= n-1; i++)
+    s2[i] = 6.0*(y0[i+1]-y0[i])/(h[i]*h[i]) - 4.0*s1[i]/h[i] - 2.0*s1[i+1]/h[i];
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::chkttor(int ib, int ic, int id, 
+                                 double &sign, double &value1, double &value2)
+{
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::bcuint1(double *ftt, double *ft1, 
+                                 double *ft2, double *ft12,
+                                 double x1l, double x1u, double y1l, double y1u, 
+                                 double value1, double value2, 
+                                 double &e, double &dedang1, double &dedang2)
+{
+}
+
 // ----------------------------------------------------------------------
 // ----------------------------------------------------------------------
 // methods to read and write data file
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
index 49af5cc95d..065529cd3f 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.h
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -90,15 +90,25 @@ class FixAmoebaBiTorsion : public Fix {
   int max_bitorsion_list;
   int **bitorsion_list;
 
-  // BiTorsion grid data
+  // BiTorsion grid and spline data
 
-  int ntypes;
+  int nbitypes;
   int *nxgrid,*nygrid;
-  double ****btgrid;
+  double **ttx,**tty,**tbf;
+  double **tbx,**tby,**tbxy;
 
-  // read BiTorsion grid data
+  // local methods
 
   void read_grid_data(char *);
+  void create_splines();
+  void cspline(int, double *, double *, double *, double *, double *,
+               double *, double *, double *, double *, double *);
+  void nspline(int, double *, double *, double *, double *,
+               double *, double *, double *, double *, double *);
+  void chkttor(int, int, int, double &, double &, double &);
+  void bcuint1(double *, double *, double *, double *,
+               double, double, double, double, double, double, 
+               double &, double &, double &);
 };
 }    // namespace LAMMPS_NS
 

From 841931b92b6bbdb3e61b4df53348fd8c673327bf Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 29 Mar 2022 14:09:17 -0600
Subject: [PATCH 095/585] fleshing out bitorsion fix

---
 examples/amoeba/in.ubiquitin        |   2 +-
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 341 ++++++++++++++++++++++++++--
 src/AMOEBA/fix_amoeba_bitorsion.h   |  11 +-
 3 files changed, 327 insertions(+), 27 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 4d5e341bcd..d297cf01cc 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -29,7 +29,7 @@ read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pit pitorsions PiTorsions &
                 fix bit bitorsions BiTorsions
 
-pair_style      amoeba exclude bitorsion
+pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 31dfd948c7..7029d239bd 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -37,6 +37,27 @@ using namespace MathConst;
 #define LB_FACTOR 1.5
 #define MAXLINE 1024
 
+// spline weighting factors
+
+static constexpr double WT[16][16] = {
+{ 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+{-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0, 0.0, 0.0, 0.0, 0.0},
+{ 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0},
+{ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0},
+{ 0.0, 0.0, 0.0, 0.0,-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0},
+{ 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0},
+{-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0},
+{ 9.0,-9.0, 9.0,-9.0, 6.0, 3.0,-3.0,-6.0, 6.0,-6.0,-3.0, 3.0, 4.0, 2.0, 1.0, 2.0},
+{-6.0, 6.0,-6.0, 6.0,-4.0,-2.0, 2.0, 4.0,-3.0, 3.0, 3.0,-3.0,-2.0,-1.0,-1.0,-2.0},
+{ 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0},
+{-6.0, 6.0,-6.0, 6.0,-3.0,-3.0, 3.0, 3.0,-4.0, 4.0, 2.0,-2.0,-2.0,-2.0,-1.0,-1.0},
+{ 4.0,-4.0, 4.0,-4.0, 2.0, 2.0,-2.0,-2.0, 2.0,-2.0,-2.0, 2.0, 1.0, 1.0, 1.0, 1.0}
+};
+
 /* ---------------------------------------------------------------------- */
 
 FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) :
@@ -499,10 +520,12 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     bcuint1(ftt,ft1,ft2,ft12,x1l,x1u,y1l,y1u,value1,value2,
             e,dedang1,dedang2);
 
-    double ttorunit = 1.0;
-    e *= ttorunit;
-    dedang1 = sign * ttorunit * radian2degree * dedang1;
-    dedang2 = sign * ttorunit * radian2degree * dedang2;
+    printf("BiTorsion %d %d %d %d %d: angle12 %g %g: eng %g\n",
+           atom->tag[ia],atom->tag[ib],atom->tag[ic],atom->tag[id],atom->tag[ie],
+           angle1,angle2,e);
+
+    dedang1 = sign * radian2degree * dedang1;
+    dedang2 = sign * radian2degree * dedang2;
 
     // fraction of energy for each atom
 
@@ -870,7 +893,7 @@ void FixAmoebaBiTorsion::create_splines()
       else 
         nspline(ny-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
 
-      for (int j = 0; i < ny; j++) 
+      for (int j = 0; j < ny; j++)
         tby[itype][j*nx+i] = bs[j];
     }
 
@@ -888,7 +911,7 @@ void FixAmoebaBiTorsion::create_splines()
       else 
         nspline(ny-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
 
-      for (int j = 0; i < ny; j++) 
+      for (int j = 0; j < ny; j++) 
         tbxy[itype][j*nx+i] = bs[j];
     }
   }
@@ -908,18 +931,8 @@ void FixAmoebaBiTorsion::create_splines()
 }
 
 /* ----------------------------------------------------------------------
-------------------------------------------------------------------------- */
-
-void FixAmoebaBiTorsion::cspline(int n, double *xn, double *fn, 
-                                 double *b, double *c, double *d,
-                                 double *h, double *du, double *dm, 
-                                 double *rc, double *rs)
-{
-}
-
-/* ----------------------------------------------------------------------
-   Tinker method
-   nspline() computes coefficients for an nonperiodic cubic spline
+   Tinker method nspline()
+   computes coefficients for an nonperiodic cubic spline
      with natural boundary conditions where the first and last second
      derivatives are already known
    all vectors are of length n+1 and are indexed from 0 to n inclusive
@@ -990,6 +1003,220 @@ void FixAmoebaBiTorsion::nspline(int n, double *x0, double *y0,
     s2[i] = 6.0*(y0[i+1]-y0[i])/(h[i]*h[i]) - 4.0*s1[i]/h[i] - 2.0*s1[i+1]/h[i];
 }
 
+/* ----------------------------------------------------------------------
+   Tinker method cspline()
+   computes coefficients for an periodic interpolating cubic spline
+   all vectors are of length n+1 and are indexed from 0 to n inclusive
+   n,xn,fn are inputs
+   rest of args are outputs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::cspline(int n, double *xn, double *fn, 
+                                 double *b, double *c, double *d,
+                                 double *h, double *du, double *dm, 
+                                 double *rc, double *rs)
+{
+  int i;
+  double temp1,temp2;
+
+  double average = 0.5 * (fn[0] + fn[n]);
+  fn[0] = average;
+  fn[n] = average;
+
+  // get auxiliary variables and matrix elements on first call
+
+  for (i = 0; i < n; i++) 
+    h[i] = xn[i+1] - xn[i];
+  h[n] = h[0];
+
+  for (i = 1; i < n; i++)
+    du[i] = h[i];
+  du[n] = h[0];
+
+  for (i = 1; i <= n; i++)
+    dm[i] = 2.0 * (h[i-1]+h[i]);
+
+  // compute the right hand side
+
+  temp1 = (fn[1]-fn[0]) / h[0];
+  for (i = 1; i < n; i++) {
+    temp2 = (fn[i+1]-fn[i]) / h[i];
+    rs[i]  = 3.0 * (temp2-temp1);
+    temp1 = temp2;
+  }
+  rs[n] = 3.0 * ((fn[1]-fn[0])/h[0]-temp1);
+
+  // solve the linear system with factorization
+
+  int iflag;
+  cytsy(n,dm,du,rc,rs,c,iflag);
+  if (iflag != 1) return;
+
+  // compute remaining spline coefficients
+
+  c[0] = c[n];
+  for (i = 0; i < n; i++) {
+    b[i] = (fn[i+1]-fn[i])/h[i] - h[i]/3.0*(c[i+1]+2.0*c[i]);
+    d[i] = (c[i+1]-c[i]) / (3.0*h[i]);
+  }
+  b[n] = (fn[1]-fn[n])/h[n] - h[n]/3.0*(c[1]+2.0*c[n]);
+}
+
+/* ----------------------------------------------------------------------
+   Tinker method cytsy()
+   solve cyclic tridiagonal system
+   all vectors are of length n+1 and are indexed from 0 to n inclusive
+   n,dm,du are inputs
+   du,cr,rs,x,iflag are outputs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::cytsy(int n, double *dm, double *du, 
+                               double *cr, double *rs, double *x, int &iflag)
+{
+  iflag = -2;
+  if (n < 3) return;
+  cytsyp(n,dm,du,cr,iflag);
+
+  // update and back substitute as necessary
+
+  if (iflag == 1) cytsys(n,dm,du,cr,rs,x);
+}
+
+/* ----------------------------------------------------------------------
+   Tinker method ctsys()
+   tridiagonal Cholesky factorization
+   all vectors are of length n+1 and are indexed from 0 to n inclusive
+   n,dm,du are inputs
+   du,cr,iflag are outputs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::cytsyp(int n, double *dm, double *du, 
+                                double *cr, int &iflag)
+{
+  int i;
+  double temp1,temp2;
+
+  // set error bound and test for condition n greater than 2
+  
+  double eps = 1.0e-8;
+
+  iflag = -2;
+  if (n < 3) return;
+
+  // checking to see if matrix is positive definite
+
+  double row = fabs(dm[1]) + fabs(du[1]) + fabs(du[n]);
+
+  if (row == 0.0) {
+    iflag = 0;
+    return;
+  }
+
+  double d = 1.0 / row;
+
+  if (dm[1] < 0.0) {
+    iflag = -1;
+    return;
+  } else if (fabs(dm[1])*d <= eps) {
+    iflag = 0;
+    return;
+  }
+
+  // factoring a while checking for a positive definite and 
+  //   strong nonsingular matrix a
+
+  temp1 = du[1];
+  du[1] = du[1] / dm[1];
+  cr[1] = du[n] / dm[1];
+
+  for (i = 2; i < n; i++) {
+    row = fabs(dm[i]) + fabs(du[i]) + fabs(temp1);
+    if (row == 0.0) {
+      iflag = 0;
+      return;
+    }
+    d = 1.0 / row;
+    dm[i] = dm[i] - temp1*du[i-1];
+    if (dm[i] < 0.0) {
+      iflag = -1;
+      return;
+    } else if (abs(dm[i])*d <= eps) {
+      iflag = 0;
+      return;
+    }
+    if (i < n-1) {
+      cr[i] = -temp1 * cr[i-1] / dm[i];
+      temp1 = du[i];
+      du[i] = du[i] / dm[i];
+    } else {
+      temp2 = du[i];
+      du[i] = (du[i] - temp1*cr[i-1]) / dm[i];
+    }
+  }
+
+  row = fabs(du[n]) + fabs(dm[n]) + fabs(temp2);
+  if (row == 0.0) {
+    iflag = 0;
+    return;
+  }
+
+  d = 1.0 / row;
+  dm[n] = dm[n] - dm[n-1]*du[n-1]*du[n-1];
+  temp1 = 0.0;
+
+  for (i = 1; i < n-1; i++) 
+    temp1 += dm[i]*cr[i]*cr[i];
+
+  dm[n] = dm[n] - temp1;
+
+  if (dm[n] < 0.0) {
+    iflag = -1;
+    return;
+  } else if (fabs(dm[n])*d <= eps) {
+    iflag = 0;
+    return;
+  }
+
+  iflag = 1;
+}
+
+/* ----------------------------------------------------------------------
+   Tinker method cytsys()
+   tridiagonal solution from factors
+   all vectors are of length n+1 and are indexed from 0 to n inclusive
+   n,dm,du,cr are inputs
+   rs,x are outputs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::cytsys(int n, double *dm, double *du, 
+                                double *cr, double *rs, double *x)
+{
+  int i;
+
+  // updating phase
+
+  double temp = rs[1];
+  rs[1] = temp / dm[1];
+  double sum = cr[1] * temp;
+
+  for (i = 2; i < n; i++) {
+    temp = rs[i] - du[i-1]*temp;
+    rs[i] = temp / dm[i];
+    if (i != n-1)  sum += cr[i]*temp;
+  }
+
+  temp = rs[n] - du[n-1]*temp;
+  temp = temp - sum;
+  rs[n] = temp / dm[n];
+
+  // back substitution phase
+
+  x[n] = rs[n];
+  x[n-1] = rs[n-1] - du[n-1]*x[n];
+  for (i = n-2; i > 0; i--)
+    x[i] = rs[i] - du[i]*x[i+1] - cr[i]*x[n];
+}
+
 /* ----------------------------------------------------------------------
 ------------------------------------------------------------------------- */
 
@@ -999,14 +1226,80 @@ void FixAmoebaBiTorsion::chkttor(int ib, int ic, int id,
 }
 
 /* ----------------------------------------------------------------------
+   perform bicubic spline interpolation
+   based on Tinker bcuint1.f
+   input = all args except last 3
+   output = ansy,ansy1,ansy2
 ------------------------------------------------------------------------- */
 
-void FixAmoebaBiTorsion::bcuint1(double *ftt, double *ft1, 
-                                 double *ft2, double *ft12,
-                                 double x1l, double x1u, double y1l, double y1u, 
-                                 double value1, double value2, 
-                                 double &e, double &dedang1, double &dedang2)
+void FixAmoebaBiTorsion::bcuint1(double *y, double *y1, 
+                                 double *y2, double *y12,
+                                 double x1l, double x1u, double x2l, double x2u, 
+                                 double x1, double x2, 
+                                 double &ansy, double &ansy1, double &ansy2)
 {
+  double c[4][4];
+
+  // get coefficients, then perform bicubic interpolation
+
+  bcucof(y,y1,y2,y12,x1u-x1l,x2u-x2l,c);
+
+  double t = (x1-x1l) / (x1u-x1l);
+  double u = (x2-x2l) / (x2u-x2l);
+
+  ansy = ansy1 = ansy2 = 0.0;
+
+  for (int i = 4; i >= 1; i--) {
+    ansy = t*ansy + ((c[i][3]*u+c[i][2])*u+c[i][1])*u + c[i][0];
+    ansy1 = u*ansy1 + (3.0*c[3][i]*t+2.0*c[2][i])*t + c[1][i];
+    ansy2 = t*ansy2 + (3.0*c[i][3]*u+2.0*c[i][2])*u + c[i][1];
+  }
+
+  ansy1 /= x1u-x1l;
+  ansy2 /= x2u-x2l;
+}
+
+/* ----------------------------------------------------------------------
+   compute bicubic spline coeffs
+   based on Tinker bcucof.f
+   input = all args except c
+   output = c
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::bcucof(double *y, double *y1, double *y2, double *y12,
+                                double d1, double d2, double c[4][4])
+{
+  int i,j,k;
+  double xx;
+  double x[16],cl[16];
+
+  // pack a temporary vector of corner values
+
+  double d1d2 = d1 * d2;
+  for (i = 0; i < 4; i++) {
+    x[i] = y[i];
+    x[i+4] = y1[i] * d1;
+    x[i+8] = y2[i] * d2;
+    x[i+12] = y12[i] * d1d2;
+  }
+
+  // matrix multiply by the stored weight table
+
+  for (i = 0; i < 16; i++) {
+    xx = 0.0;
+    for (k = 0; k < 16; k++)
+      xx += WT[i][k]*x[k];
+    cl[i] = xx;
+  }
+
+  // unpack the result into the coefficient table
+
+  j = 0;
+  for (i = 0; i < 4; i++) {
+    for (k = 0; k < 4; k++) {
+      c[i][k] = cl[j++];
+    }
+  }
 }
 
 // ----------------------------------------------------------------------
@@ -1416,7 +1709,7 @@ double FixAmoebaBiTorsion::memory_usage()
 {
   int nmax = atom->nmax;
   double bytes = (double)nmax * sizeof(int);              // num_bitorsion
-  bytes += (double)nmax*BITORSIONMAX * sizeof(int);      // bitorsion_type
+  bytes += (double)nmax*BITORSIONMAX * sizeof(int);       // bitorsion_type
   bytes += (double)5*nmax*BITORSIONMAX * sizeof(int);     // bitorsion_atom 12345
   bytes += (double)6*max_bitorsion_list * sizeof(int);    // bitorsion_list
   return bytes;
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
index 065529cd3f..b0b85a300d 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.h
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -101,15 +101,22 @@ class FixAmoebaBiTorsion : public Fix {
 
   void read_grid_data(char *);
   void create_splines();
-  void cspline(int, double *, double *, double *, double *, double *,
-               double *, double *, double *, double *, double *);
   void nspline(int, double *, double *, double *, double *,
                double *, double *, double *, double *, double *);
+  void cspline(int, double *, double *, double *, double *, double *,
+               double *, double *, double *, double *, double *);
+  void cytsy(int, double *, double *, double *, double *, double *, int &);
+  void cytsyp(int, double *, double *, double *, int &);
+  void cytsys(int, double *, double *, double *, double *, double *);
+
   void chkttor(int, int, int, double &, double &, double &);
   void bcuint1(double *, double *, double *, double *,
                double, double, double, double, double, double, 
                double &, double &, double &);
+  void bcucof(double *, double *, double *, double *, double, double, 
+              double [][4]);
 };
+
 }    // namespace LAMMPS_NS
 
 #endif

From 9162d8842d7e7b48a8bd32df2d6f0efca1b1d456 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 30 Mar 2022 11:20:33 -0600
Subject: [PATCH 096/585] debugging

---
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 39 +++++++++++++++++++++++++----
 1 file changed, 34 insertions(+), 5 deletions(-)

diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 7029d239bd..feb6a273a3 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -466,21 +466,32 @@ void FixAmoebaBiTorsion::post_force(int vflag)
 
     nlo = 0;
     nhi = nx-1;
+
+    if (n == 0) printf("Starting Ang1 search: nlo %d nhi %d\n",nlo,nhi);
     while (nhi-nlo > 1) {
       nt = (nhi+nlo) / 2;
       if (ttx[btype][nt] > value1) nhi = nt;
       else nlo = nt;
+      if (n == 0) 
+        printf("  iteration on Ang1: nlo %d nhi %d ttx[nt] %g val1 %g\n",
+               nlo,nhi,ttx[btype][nt],value1);
     }
     xlo = nlo;
+    if (n == 0) printf("End of Ang1 search: xlo %d\n",xlo);
 
     nlo = 0;
     nhi = ny-1;
+    if (n == 0) printf("Starting Ang2 search: nlo %d nhi %d\n",nlo,nhi);
     while (nhi-nlo > 1) {
       nt = (nhi + nlo)/2;
       if (tty[btype][nt] > value2) nhi = nt;
       else nlo = nt;
+      if (n == 0) 
+        printf("  iteration on Ang2: nlo %d nhi %d tty[nt] %g val2 %g\n",
+               nlo,nhi,tty[btype][nt],value2);
     }
     ylo = nlo;
+    if (n == 0) printf("End of Ang2 search: xlo %d\n",ylo);
 
     // fill ftt,ft1,ft2,ft12 vecs with spline coeffs near xlo,ylo grid pt
     // ttx,tty,tbf,tbx,tby,tbxy are 0-indexed here, 1-indexed in Tinker
@@ -491,7 +502,7 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     y1l = tty[btype][ylo];
     y1u = tty[btype][ylo+1];
 
-    pos2 = ylo*nx + xlo;
+    pos2 = (ylo+1)*nx + xlo;
     pos1 = pos2 - nx;
 
     ftt[0] = tbf[btype][pos1];
@@ -520,13 +531,31 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     bcuint1(ftt,ft1,ft2,ft12,x1l,x1u,y1l,y1u,value1,value2,
             e,dedang1,dedang2);
 
-    printf("BiTorsion %d %d %d %d %d: angle12 %g %g: eng %g\n",
-           atom->tag[ia],atom->tag[ib],atom->tag[ic],atom->tag[id],atom->tag[ie],
-           angle1,angle2,e);
-
     dedang1 = sign * radian2degree * dedang1;
     dedang2 = sign * radian2degree * dedang2;
 
+    // DEBUG
+
+    if (n == 0) {
+      printf("BiTorsion: %d %d %d %d %d: type %d\n",
+             atom->tag[ia],
+             atom->tag[ib],
+             atom->tag[ic],
+             atom->tag[id],
+             atom->tag[ie],
+             btype);
+
+      printf("  nx/ny %d %d\n",nx,ny);
+      printf("  xlo/ylo %d %d pos1/2 %d %d\n",xlo+1,ylo+1,pos1+1,pos2+1);
+      printf("  x1l/x1u %g %g y1l/y1u %g %g\n",x1l,x1u,y1l,y1u);
+      printf("  ftt 0123: %g %g %g %g\n",ftt[0],ftt[1],ftt[2],ftt[3]);
+      printf("  ft1 0123: %g %g %g %g\n",ft1[0],ft1[1],ft1[2],ft1[3]);
+      printf("  ft2 0123: %g %g %g %g\n",ft2[0],ft2[1],ft2[2],ft2[3]);
+      printf("  ft12 0123: %g %g %g %g\n",ft12[0],ft12[1],ft12[2],ft12[3]);
+      printf("  value1/2: %g %g eng %g\n",value1,value2,e);
+      printf("  dedang1/2: %g %g\n",dedang1,dedang2);
+    }
+
     // fraction of energy for each atom
 
     engfraction = e * onefifth;

From d28b9818bbfb8da2c485f03fdabcaf266bfdc261 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 30 Mar 2022 13:02:15 -0600
Subject: [PATCH 097/585] working changes to fix bitorsion

---
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 42 +++++++++--------------------
 1 file changed, 12 insertions(+), 30 deletions(-)

diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index feb6a273a3..7a8c5253b6 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -379,6 +379,8 @@ void FixAmoebaBiTorsion::post_force(int vflag)
   double **f = atom->f;
   int nlocal = atom->nlocal;
 
+  //printf("Nbitorsions %d\n",nbitorsion_list);
+
   for (int n = 0; n < nbitorsion_list; n++) {
 
     ia = bitorsion_list[n][0];
@@ -467,31 +469,21 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     nlo = 0;
     nhi = nx-1;
 
-    if (n == 0) printf("Starting Ang1 search: nlo %d nhi %d\n",nlo,nhi);
     while (nhi-nlo > 1) {
       nt = (nhi+nlo) / 2;
       if (ttx[btype][nt] > value1) nhi = nt;
       else nlo = nt;
-      if (n == 0) 
-        printf("  iteration on Ang1: nlo %d nhi %d ttx[nt] %g val1 %g\n",
-               nlo,nhi,ttx[btype][nt],value1);
     }
     xlo = nlo;
-    if (n == 0) printf("End of Ang1 search: xlo %d\n",xlo);
 
     nlo = 0;
     nhi = ny-1;
-    if (n == 0) printf("Starting Ang2 search: nlo %d nhi %d\n",nlo,nhi);
     while (nhi-nlo > 1) {
       nt = (nhi + nlo)/2;
       if (tty[btype][nt] > value2) nhi = nt;
       else nlo = nt;
-      if (n == 0) 
-        printf("  iteration on Ang2: nlo %d nhi %d tty[nt] %g val2 %g\n",
-               nlo,nhi,tty[btype][nt],value2);
     }
     ylo = nlo;
-    if (n == 0) printf("End of Ang2 search: xlo %d\n",ylo);
 
     // fill ftt,ft1,ft2,ft12 vecs with spline coeffs near xlo,ylo grid pt
     // ttx,tty,tbf,tbx,tby,tbxy are 0-indexed here, 1-indexed in Tinker
@@ -536,25 +528,15 @@ void FixAmoebaBiTorsion::post_force(int vflag)
 
     // DEBUG
 
-    if (n == 0) {
-      printf("BiTorsion: %d %d %d %d %d: type %d\n",
-             atom->tag[ia],
-             atom->tag[ib],
-             atom->tag[ic],
-             atom->tag[id],
-             atom->tag[ie],
-             btype);
-
-      printf("  nx/ny %d %d\n",nx,ny);
-      printf("  xlo/ylo %d %d pos1/2 %d %d\n",xlo+1,ylo+1,pos1+1,pos2+1);
-      printf("  x1l/x1u %g %g y1l/y1u %g %g\n",x1l,x1u,y1l,y1u);
-      printf("  ftt 0123: %g %g %g %g\n",ftt[0],ftt[1],ftt[2],ftt[3]);
-      printf("  ft1 0123: %g %g %g %g\n",ft1[0],ft1[1],ft1[2],ft1[3]);
-      printf("  ft2 0123: %g %g %g %g\n",ft2[0],ft2[1],ft2[2],ft2[3]);
-      printf("  ft12 0123: %g %g %g %g\n",ft12[0],ft12[1],ft12[2],ft12[3]);
-      printf("  value1/2: %g %g eng %g\n",value1,value2,e);
-      printf("  dedang1/2: %g %g\n",dedang1,dedang2);
-    }
+    /*
+    printf("BiTorsion: %d %d %d %d %d: angle12 %g %g: eng %g\n",
+           atom->tag[ia],
+           atom->tag[ib],
+           atom->tag[ic],
+           atom->tag[id],
+           atom->tag[ie],
+           angle1,angle2,e);
+    */
 
     // fraction of energy for each atom
 
@@ -1278,7 +1260,7 @@ void FixAmoebaBiTorsion::bcuint1(double *y, double *y1,
 
   ansy = ansy1 = ansy2 = 0.0;
 
-  for (int i = 4; i >= 1; i--) {
+  for (int i = 3; i >= 0; i--) {
     ansy = t*ansy + ((c[i][3]*u+c[i][2])*u+c[i][1])*u + c[i][0];
     ansy1 = u*ansy1 + (3.0*c[3][i]*t+2.0*c[2][i])*t + c[1][i];
     ansy2 = t*ansy2 + (3.0*c[i][3]*u+2.0*c[i][2])*u + c[i][1];

From d10407006670348ff76be91aaaf5256ee2088c6f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 30 Mar 2022 17:15:18 -0600
Subject: [PATCH 098/585] add option for dynamics to in.ubiquitin

---
 examples/amoeba/in.ubiquitin | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index d297cf01cc..d5fc3b0079 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -43,4 +43,11 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run              0
+run             0
+
+# dynamics
+
+#fix             1 all nve
+
+#thermo          1
+#run             100

From 7ec3017b85a8988aeab54e04eab928eb7c399782 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 31 Mar 2022 15:17:08 -0600
Subject: [PATCH 099/585] recreate data files for water examples

---
 examples/amoeba/data.water_box.amoeba     | 450 +++++++++++-----------
 examples/amoeba/data.water_box.hippo      | 450 +++++++++++-----------
 examples/amoeba/data.water_dimer.amoeba   |  16 +-
 examples/amoeba/data.water_dimer.hippo    |  16 +-
 examples/amoeba/data.water_hexamer.amoeba |  24 +-
 examples/amoeba/data.water_hexamer.hippo  |  24 +-
 examples/amoeba/in.water_box.amoeba       |   8 +-
 examples/amoeba/in.water_box.hippo        |   8 +-
 examples/amoeba/in.water_dimer.amoeba     |   8 +-
 examples/amoeba/in.water_dimer.hippo      |   8 +-
 examples/amoeba/in.water_hexamer.amoeba   |   8 +-
 examples/amoeba/in.water_hexamer.hippo    |   8 +-
 12 files changed, 556 insertions(+), 472 deletions(-)

diff --git a/examples/amoeba/data.water_box.amoeba b/examples/amoeba/data.water_box.amoeba
index 6f513c0234..94b507f765 100644
--- a/examples/amoeba/data.water_box.amoeba
+++ b/examples/amoeba/data.water_box.amoeba
@@ -1,4 +1,4 @@
-LAMMPS data file created from Tinker watersmall.xyz and amoeba.prm files
+LAMMPS data file created from Tinker water_box.xyz and amoeba_water.prm files
 
 648 atoms
 432 bonds
@@ -6,9 +6,9 @@ LAMMPS data file created from Tinker watersmall.xyz and amoeba.prm files
 2 atom types
 1 bond types
 1 angle types
--9.869157 9.999917 xlo xhi
--10.006163 10.191392 ylo yhi
--9.986525 10.056536 zlo zhi
+0 18.643 xlo xhi
+0 18.643 ylo yhi
+0 18.643 zlo zhi
 
 Masses
 
@@ -1103,222 +1103,222 @@ Bonds
 
 Angles
 
-1 1 2 1 3
-2 1 5 4 6
-3 1 8 7 9
-4 1 11 10 12
-5 1 14 13 15
-6 1 17 16 18
-7 1 20 19 21
-8 1 23 22 24
-9 1 26 25 27
-10 1 29 28 30
-11 1 32 31 33
-12 1 35 34 36
-13 1 38 37 39
-14 1 41 40 42
-15 1 44 43 45
-16 1 47 46 48
-17 1 50 49 51
-18 1 53 52 54
-19 1 56 55 57
-20 1 59 58 60
-21 1 62 61 63
-22 1 65 64 66
-23 1 68 67 69
-24 1 71 70 72
-25 1 74 73 75
-26 1 77 76 78
-27 1 80 79 81
-28 1 83 82 84
-29 1 86 85 87
-30 1 89 88 90
-31 1 92 91 93
-32 1 95 94 96
-33 1 98 97 99
-34 1 101 100 102
-35 1 104 103 105
-36 1 107 106 108
-37 1 110 109 111
-38 1 113 112 114
-39 1 116 115 117
-40 1 119 118 120
-41 1 122 121 123
-42 1 125 124 126
-43 1 128 127 129
-44 1 131 130 132
-45 1 134 133 135
-46 1 137 136 138
-47 1 140 139 141
-48 1 143 142 144
-49 1 146 145 147
-50 1 149 148 150
-51 1 152 151 153
-52 1 155 154 156
-53 1 158 157 159
-54 1 161 160 162
-55 1 164 163 165
-56 1 167 166 168
-57 1 170 169 171
-58 1 173 172 174
-59 1 176 175 177
-60 1 179 178 180
-61 1 182 181 183
-62 1 185 184 186
-63 1 188 187 189
-64 1 191 190 192
-65 1 194 193 195
-66 1 197 196 198
-67 1 200 199 201
-68 1 203 202 204
-69 1 206 205 207
-70 1 209 208 210
-71 1 212 211 213
-72 1 215 214 216
-73 1 218 217 219
-74 1 221 220 222
-75 1 224 223 225
-76 1 227 226 228
-77 1 230 229 231
-78 1 233 232 234
-79 1 236 235 237
-80 1 239 238 240
-81 1 242 241 243
-82 1 245 244 246
-83 1 248 247 249
-84 1 251 250 252
-85 1 254 253 255
-86 1 257 256 258
-87 1 260 259 261
-88 1 263 262 264
-89 1 266 265 267
-90 1 269 268 270
-91 1 272 271 273
-92 1 275 274 276
-93 1 278 277 279
-94 1 281 280 282
-95 1 284 283 285
-96 1 287 286 288
-97 1 290 289 291
-98 1 293 292 294
-99 1 296 295 297
-100 1 299 298 300
-101 1 302 301 303
-102 1 305 304 306
-103 1 308 307 309
-104 1 311 310 312
-105 1 314 313 315
-106 1 317 316 318
-107 1 320 319 321
-108 1 323 322 324
-109 1 326 325 327
-110 1 329 328 330
-111 1 332 331 333
-112 1 335 334 336
-113 1 338 337 339
-114 1 341 340 342
-115 1 344 343 345
-116 1 347 346 348
-117 1 350 349 351
-118 1 353 352 354
-119 1 356 355 357
-120 1 359 358 360
-121 1 362 361 363
-122 1 365 364 366
-123 1 368 367 369
-124 1 371 370 372
-125 1 374 373 375
-126 1 377 376 378
-127 1 380 379 381
-128 1 383 382 384
-129 1 386 385 387
-130 1 389 388 390
-131 1 392 391 393
-132 1 395 394 396
-133 1 398 397 399
-134 1 401 400 402
-135 1 404 403 405
-136 1 407 406 408
-137 1 410 409 411
-138 1 413 412 414
-139 1 416 415 417
-140 1 419 418 420
-141 1 422 421 423
-142 1 425 424 426
-143 1 428 427 429
-144 1 431 430 432
-145 1 434 433 435
-146 1 437 436 438
-147 1 440 439 441
-148 1 443 442 444
-149 1 446 445 447
-150 1 449 448 450
-151 1 452 451 453
-152 1 455 454 456
-153 1 458 457 459
-154 1 461 460 462
-155 1 464 463 465
-156 1 467 466 468
-157 1 470 469 471
-158 1 473 472 474
-159 1 476 475 477
-160 1 479 478 480
-161 1 482 481 483
-162 1 485 484 486
-163 1 488 487 489
-164 1 491 490 492
-165 1 494 493 495
-166 1 497 496 498
-167 1 500 499 501
-168 1 503 502 504
-169 1 506 505 507
-170 1 509 508 510
-171 1 512 511 513
-172 1 515 514 516
-173 1 518 517 519
-174 1 521 520 522
-175 1 524 523 525
-176 1 527 526 528
-177 1 530 529 531
-178 1 533 532 534
-179 1 536 535 537
-180 1 539 538 540
-181 1 542 541 543
-182 1 545 544 546
-183 1 548 547 549
-184 1 551 550 552
-185 1 554 553 555
-186 1 557 556 558
-187 1 560 559 561
-188 1 563 562 564
-189 1 566 565 567
-190 1 569 568 570
-191 1 572 571 573
-192 1 575 574 576
-193 1 578 577 579
-194 1 581 580 582
-195 1 584 583 585
-196 1 587 586 588
-197 1 590 589 591
-198 1 593 592 594
-199 1 596 595 597
-200 1 599 598 600
-201 1 602 601 603
-202 1 605 604 606
-203 1 608 607 609
-204 1 611 610 612
-205 1 614 613 615
-206 1 617 616 618
-207 1 620 619 621
-208 1 623 622 624
-209 1 626 625 627
-210 1 629 628 630
-211 1 632 631 633
-212 1 635 634 636
-213 1 638 637 639
-214 1 641 640 642
-215 1 644 643 645
-216 1 647 646 648
+1 1 3 1 2
+2 1 6 4 5
+3 1 9 7 8
+4 1 12 10 11
+5 1 15 13 14
+6 1 18 16 17
+7 1 21 19 20
+8 1 24 22 23
+9 1 27 25 26
+10 1 30 28 29
+11 1 33 31 32
+12 1 36 34 35
+13 1 39 37 38
+14 1 42 40 41
+15 1 45 43 44
+16 1 48 46 47
+17 1 51 49 50
+18 1 54 52 53
+19 1 57 55 56
+20 1 60 58 59
+21 1 63 61 62
+22 1 66 64 65
+23 1 69 67 68
+24 1 72 70 71
+25 1 75 73 74
+26 1 78 76 77
+27 1 81 79 80
+28 1 84 82 83
+29 1 87 85 86
+30 1 90 88 89
+31 1 93 91 92
+32 1 96 94 95
+33 1 99 97 98
+34 1 102 100 101
+35 1 105 103 104
+36 1 108 106 107
+37 1 111 109 110
+38 1 114 112 113
+39 1 117 115 116
+40 1 120 118 119
+41 1 123 121 122
+42 1 126 124 125
+43 1 129 127 128
+44 1 132 130 131
+45 1 135 133 134
+46 1 138 136 137
+47 1 141 139 140
+48 1 144 142 143
+49 1 147 145 146
+50 1 150 148 149
+51 1 153 151 152
+52 1 156 154 155
+53 1 159 157 158
+54 1 162 160 161
+55 1 165 163 164
+56 1 168 166 167
+57 1 171 169 170
+58 1 174 172 173
+59 1 177 175 176
+60 1 180 178 179
+61 1 183 181 182
+62 1 186 184 185
+63 1 189 187 188
+64 1 192 190 191
+65 1 195 193 194
+66 1 198 196 197
+67 1 201 199 200
+68 1 204 202 203
+69 1 207 205 206
+70 1 210 208 209
+71 1 213 211 212
+72 1 216 214 215
+73 1 219 217 218
+74 1 222 220 221
+75 1 225 223 224
+76 1 228 226 227
+77 1 231 229 230
+78 1 234 232 233
+79 1 237 235 236
+80 1 240 238 239
+81 1 243 241 242
+82 1 246 244 245
+83 1 249 247 248
+84 1 252 250 251
+85 1 255 253 254
+86 1 258 256 257
+87 1 261 259 260
+88 1 264 262 263
+89 1 267 265 266
+90 1 270 268 269
+91 1 273 271 272
+92 1 276 274 275
+93 1 279 277 278
+94 1 282 280 281
+95 1 285 283 284
+96 1 288 286 287
+97 1 291 289 290
+98 1 294 292 293
+99 1 297 295 296
+100 1 300 298 299
+101 1 303 301 302
+102 1 306 304 305
+103 1 309 307 308
+104 1 312 310 311
+105 1 315 313 314
+106 1 318 316 317
+107 1 321 319 320
+108 1 324 322 323
+109 1 327 325 326
+110 1 330 328 329
+111 1 333 331 332
+112 1 336 334 335
+113 1 339 337 338
+114 1 342 340 341
+115 1 345 343 344
+116 1 348 346 347
+117 1 351 349 350
+118 1 354 352 353
+119 1 357 355 356
+120 1 360 358 359
+121 1 363 361 362
+122 1 366 364 365
+123 1 369 367 368
+124 1 372 370 371
+125 1 375 373 374
+126 1 378 376 377
+127 1 381 379 380
+128 1 384 382 383
+129 1 387 385 386
+130 1 390 388 389
+131 1 393 391 392
+132 1 396 394 395
+133 1 399 397 398
+134 1 402 400 401
+135 1 405 403 404
+136 1 408 406 407
+137 1 411 409 410
+138 1 414 412 413
+139 1 417 415 416
+140 1 420 418 419
+141 1 423 421 422
+142 1 426 424 425
+143 1 429 427 428
+144 1 432 430 431
+145 1 435 433 434
+146 1 438 436 437
+147 1 441 439 440
+148 1 444 442 443
+149 1 447 445 446
+150 1 450 448 449
+151 1 453 451 452
+152 1 456 454 455
+153 1 459 457 458
+154 1 462 460 461
+155 1 465 463 464
+156 1 468 466 467
+157 1 471 469 470
+158 1 474 472 473
+159 1 477 475 476
+160 1 480 478 479
+161 1 483 481 482
+162 1 486 484 485
+163 1 489 487 488
+164 1 492 490 491
+165 1 495 493 494
+166 1 498 496 497
+167 1 501 499 500
+168 1 504 502 503
+169 1 507 505 506
+170 1 510 508 509
+171 1 513 511 512
+172 1 516 514 515
+173 1 519 517 518
+174 1 522 520 521
+175 1 525 523 524
+176 1 528 526 527
+177 1 531 529 530
+178 1 534 532 533
+179 1 537 535 536
+180 1 540 538 539
+181 1 543 541 542
+182 1 546 544 545
+183 1 549 547 548
+184 1 552 550 551
+185 1 555 553 554
+186 1 558 556 557
+187 1 561 559 560
+188 1 564 562 563
+189 1 567 565 566
+190 1 570 568 569
+191 1 573 571 572
+192 1 576 574 575
+193 1 579 577 578
+194 1 582 580 581
+195 1 585 583 584
+196 1 588 586 587
+197 1 591 589 590
+198 1 594 592 593
+199 1 597 595 596
+200 1 600 598 599
+201 1 603 601 602
+202 1 606 604 605
+203 1 609 607 608
+204 1 612 610 611
+205 1 615 613 614
+206 1 618 616 617
+207 1 621 619 620
+208 1 624 622 623
+209 1 627 625 626
+210 1 630 628 629
+211 1 633 631 632
+212 1 636 634 635
+213 1 639 637 638
+214 1 642 640 641
+215 1 645 643 644
+216 1 648 646 647
 
 Bond Coeffs
 
@@ -1326,7 +1326,15 @@ Bond Coeffs
 
 Angle Coeffs
 
-1 0 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+1 0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+BondAngle Coeffs
+
+1 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 -7.6 1.5537
 
 Tinker Types
 
diff --git a/examples/amoeba/data.water_box.hippo b/examples/amoeba/data.water_box.hippo
index 61b0dcbede..d2e38989be 100644
--- a/examples/amoeba/data.water_box.hippo
+++ b/examples/amoeba/data.water_box.hippo
@@ -1,4 +1,4 @@
-LAMMPS data file created from Tinker watersmall.xyz and hippo.prm files
+LAMMPS data file created from Tinker water_box.xyz and hippo_water.prm files
 
 648 atoms
 432 bonds
@@ -6,9 +6,9 @@ LAMMPS data file created from Tinker watersmall.xyz and hippo.prm files
 2 atom types
 1 bond types
 1 angle types
--9.869157 9.999917 xlo xhi
--10.006163 10.191392 ylo yhi
--9.986525 10.056536 zlo zhi
+0 18.643 xlo xhi
+0 18.643 ylo yhi
+0 18.643 zlo zhi
 
 Masses
 
@@ -1103,222 +1103,222 @@ Bonds
 
 Angles
 
-1 1 2 1 3
-2 1 5 4 6
-3 1 8 7 9
-4 1 11 10 12
-5 1 14 13 15
-6 1 17 16 18
-7 1 20 19 21
-8 1 23 22 24
-9 1 26 25 27
-10 1 29 28 30
-11 1 32 31 33
-12 1 35 34 36
-13 1 38 37 39
-14 1 41 40 42
-15 1 44 43 45
-16 1 47 46 48
-17 1 50 49 51
-18 1 53 52 54
-19 1 56 55 57
-20 1 59 58 60
-21 1 62 61 63
-22 1 65 64 66
-23 1 68 67 69
-24 1 71 70 72
-25 1 74 73 75
-26 1 77 76 78
-27 1 80 79 81
-28 1 83 82 84
-29 1 86 85 87
-30 1 89 88 90
-31 1 92 91 93
-32 1 95 94 96
-33 1 98 97 99
-34 1 101 100 102
-35 1 104 103 105
-36 1 107 106 108
-37 1 110 109 111
-38 1 113 112 114
-39 1 116 115 117
-40 1 119 118 120
-41 1 122 121 123
-42 1 125 124 126
-43 1 128 127 129
-44 1 131 130 132
-45 1 134 133 135
-46 1 137 136 138
-47 1 140 139 141
-48 1 143 142 144
-49 1 146 145 147
-50 1 149 148 150
-51 1 152 151 153
-52 1 155 154 156
-53 1 158 157 159
-54 1 161 160 162
-55 1 164 163 165
-56 1 167 166 168
-57 1 170 169 171
-58 1 173 172 174
-59 1 176 175 177
-60 1 179 178 180
-61 1 182 181 183
-62 1 185 184 186
-63 1 188 187 189
-64 1 191 190 192
-65 1 194 193 195
-66 1 197 196 198
-67 1 200 199 201
-68 1 203 202 204
-69 1 206 205 207
-70 1 209 208 210
-71 1 212 211 213
-72 1 215 214 216
-73 1 218 217 219
-74 1 221 220 222
-75 1 224 223 225
-76 1 227 226 228
-77 1 230 229 231
-78 1 233 232 234
-79 1 236 235 237
-80 1 239 238 240
-81 1 242 241 243
-82 1 245 244 246
-83 1 248 247 249
-84 1 251 250 252
-85 1 254 253 255
-86 1 257 256 258
-87 1 260 259 261
-88 1 263 262 264
-89 1 266 265 267
-90 1 269 268 270
-91 1 272 271 273
-92 1 275 274 276
-93 1 278 277 279
-94 1 281 280 282
-95 1 284 283 285
-96 1 287 286 288
-97 1 290 289 291
-98 1 293 292 294
-99 1 296 295 297
-100 1 299 298 300
-101 1 302 301 303
-102 1 305 304 306
-103 1 308 307 309
-104 1 311 310 312
-105 1 314 313 315
-106 1 317 316 318
-107 1 320 319 321
-108 1 323 322 324
-109 1 326 325 327
-110 1 329 328 330
-111 1 332 331 333
-112 1 335 334 336
-113 1 338 337 339
-114 1 341 340 342
-115 1 344 343 345
-116 1 347 346 348
-117 1 350 349 351
-118 1 353 352 354
-119 1 356 355 357
-120 1 359 358 360
-121 1 362 361 363
-122 1 365 364 366
-123 1 368 367 369
-124 1 371 370 372
-125 1 374 373 375
-126 1 377 376 378
-127 1 380 379 381
-128 1 383 382 384
-129 1 386 385 387
-130 1 389 388 390
-131 1 392 391 393
-132 1 395 394 396
-133 1 398 397 399
-134 1 401 400 402
-135 1 404 403 405
-136 1 407 406 408
-137 1 410 409 411
-138 1 413 412 414
-139 1 416 415 417
-140 1 419 418 420
-141 1 422 421 423
-142 1 425 424 426
-143 1 428 427 429
-144 1 431 430 432
-145 1 434 433 435
-146 1 437 436 438
-147 1 440 439 441
-148 1 443 442 444
-149 1 446 445 447
-150 1 449 448 450
-151 1 452 451 453
-152 1 455 454 456
-153 1 458 457 459
-154 1 461 460 462
-155 1 464 463 465
-156 1 467 466 468
-157 1 470 469 471
-158 1 473 472 474
-159 1 476 475 477
-160 1 479 478 480
-161 1 482 481 483
-162 1 485 484 486
-163 1 488 487 489
-164 1 491 490 492
-165 1 494 493 495
-166 1 497 496 498
-167 1 500 499 501
-168 1 503 502 504
-169 1 506 505 507
-170 1 509 508 510
-171 1 512 511 513
-172 1 515 514 516
-173 1 518 517 519
-174 1 521 520 522
-175 1 524 523 525
-176 1 527 526 528
-177 1 530 529 531
-178 1 533 532 534
-179 1 536 535 537
-180 1 539 538 540
-181 1 542 541 543
-182 1 545 544 546
-183 1 548 547 549
-184 1 551 550 552
-185 1 554 553 555
-186 1 557 556 558
-187 1 560 559 561
-188 1 563 562 564
-189 1 566 565 567
-190 1 569 568 570
-191 1 572 571 573
-192 1 575 574 576
-193 1 578 577 579
-194 1 581 580 582
-195 1 584 583 585
-196 1 587 586 588
-197 1 590 589 591
-198 1 593 592 594
-199 1 596 595 597
-200 1 599 598 600
-201 1 602 601 603
-202 1 605 604 606
-203 1 608 607 609
-204 1 611 610 612
-205 1 614 613 615
-206 1 617 616 618
-207 1 620 619 621
-208 1 623 622 624
-209 1 626 625 627
-210 1 629 628 630
-211 1 632 631 633
-212 1 635 634 636
-213 1 638 637 639
-214 1 641 640 642
-215 1 644 643 645
-216 1 647 646 648
+1 1 3 1 2
+2 1 6 4 5
+3 1 9 7 8
+4 1 12 10 11
+5 1 15 13 14
+6 1 18 16 17
+7 1 21 19 20
+8 1 24 22 23
+9 1 27 25 26
+10 1 30 28 29
+11 1 33 31 32
+12 1 36 34 35
+13 1 39 37 38
+14 1 42 40 41
+15 1 45 43 44
+16 1 48 46 47
+17 1 51 49 50
+18 1 54 52 53
+19 1 57 55 56
+20 1 60 58 59
+21 1 63 61 62
+22 1 66 64 65
+23 1 69 67 68
+24 1 72 70 71
+25 1 75 73 74
+26 1 78 76 77
+27 1 81 79 80
+28 1 84 82 83
+29 1 87 85 86
+30 1 90 88 89
+31 1 93 91 92
+32 1 96 94 95
+33 1 99 97 98
+34 1 102 100 101
+35 1 105 103 104
+36 1 108 106 107
+37 1 111 109 110
+38 1 114 112 113
+39 1 117 115 116
+40 1 120 118 119
+41 1 123 121 122
+42 1 126 124 125
+43 1 129 127 128
+44 1 132 130 131
+45 1 135 133 134
+46 1 138 136 137
+47 1 141 139 140
+48 1 144 142 143
+49 1 147 145 146
+50 1 150 148 149
+51 1 153 151 152
+52 1 156 154 155
+53 1 159 157 158
+54 1 162 160 161
+55 1 165 163 164
+56 1 168 166 167
+57 1 171 169 170
+58 1 174 172 173
+59 1 177 175 176
+60 1 180 178 179
+61 1 183 181 182
+62 1 186 184 185
+63 1 189 187 188
+64 1 192 190 191
+65 1 195 193 194
+66 1 198 196 197
+67 1 201 199 200
+68 1 204 202 203
+69 1 207 205 206
+70 1 210 208 209
+71 1 213 211 212
+72 1 216 214 215
+73 1 219 217 218
+74 1 222 220 221
+75 1 225 223 224
+76 1 228 226 227
+77 1 231 229 230
+78 1 234 232 233
+79 1 237 235 236
+80 1 240 238 239
+81 1 243 241 242
+82 1 246 244 245
+83 1 249 247 248
+84 1 252 250 251
+85 1 255 253 254
+86 1 258 256 257
+87 1 261 259 260
+88 1 264 262 263
+89 1 267 265 266
+90 1 270 268 269
+91 1 273 271 272
+92 1 276 274 275
+93 1 279 277 278
+94 1 282 280 281
+95 1 285 283 284
+96 1 288 286 287
+97 1 291 289 290
+98 1 294 292 293
+99 1 297 295 296
+100 1 300 298 299
+101 1 303 301 302
+102 1 306 304 305
+103 1 309 307 308
+104 1 312 310 311
+105 1 315 313 314
+106 1 318 316 317
+107 1 321 319 320
+108 1 324 322 323
+109 1 327 325 326
+110 1 330 328 329
+111 1 333 331 332
+112 1 336 334 335
+113 1 339 337 338
+114 1 342 340 341
+115 1 345 343 344
+116 1 348 346 347
+117 1 351 349 350
+118 1 354 352 353
+119 1 357 355 356
+120 1 360 358 359
+121 1 363 361 362
+122 1 366 364 365
+123 1 369 367 368
+124 1 372 370 371
+125 1 375 373 374
+126 1 378 376 377
+127 1 381 379 380
+128 1 384 382 383
+129 1 387 385 386
+130 1 390 388 389
+131 1 393 391 392
+132 1 396 394 395
+133 1 399 397 398
+134 1 402 400 401
+135 1 405 403 404
+136 1 408 406 407
+137 1 411 409 410
+138 1 414 412 413
+139 1 417 415 416
+140 1 420 418 419
+141 1 423 421 422
+142 1 426 424 425
+143 1 429 427 428
+144 1 432 430 431
+145 1 435 433 434
+146 1 438 436 437
+147 1 441 439 440
+148 1 444 442 443
+149 1 447 445 446
+150 1 450 448 449
+151 1 453 451 452
+152 1 456 454 455
+153 1 459 457 458
+154 1 462 460 461
+155 1 465 463 464
+156 1 468 466 467
+157 1 471 469 470
+158 1 474 472 473
+159 1 477 475 476
+160 1 480 478 479
+161 1 483 481 482
+162 1 486 484 485
+163 1 489 487 488
+164 1 492 490 491
+165 1 495 493 494
+166 1 498 496 497
+167 1 501 499 500
+168 1 504 502 503
+169 1 507 505 506
+170 1 510 508 509
+171 1 513 511 512
+172 1 516 514 515
+173 1 519 517 518
+174 1 522 520 521
+175 1 525 523 524
+176 1 528 526 527
+177 1 531 529 530
+178 1 534 532 533
+179 1 537 535 536
+180 1 540 538 539
+181 1 543 541 542
+182 1 546 544 545
+183 1 549 547 548
+184 1 552 550 551
+185 1 555 553 554
+186 1 558 556 557
+187 1 561 559 560
+188 1 564 562 563
+189 1 567 565 566
+190 1 570 568 569
+191 1 573 571 572
+192 1 576 574 575
+193 1 579 577 578
+194 1 582 580 581
+195 1 585 583 584
+196 1 588 586 587
+197 1 591 589 590
+198 1 594 592 593
+199 1 597 595 596
+200 1 600 598 599
+201 1 603 601 602
+202 1 606 604 605
+203 1 609 607 608
+204 1 612 610 611
+205 1 615 613 614
+206 1 618 616 617
+207 1 621 619 620
+208 1 624 622 623
+209 1 627 625 626
+210 1 630 628 629
+211 1 633 631 632
+212 1 636 634 635
+213 1 639 637 638
+214 1 642 640 641
+215 1 645 643 644
+216 1 648 646 647
 
 Bond Coeffs
 
@@ -1326,7 +1326,15 @@ Bond Coeffs
 
 Angle Coeffs
 
-1 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+1 0 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+BondAngle Coeffs
+
+1 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 0.0 0.0
 
 Tinker Types
 
diff --git a/examples/amoeba/data.water_dimer.amoeba b/examples/amoeba/data.water_dimer.amoeba
index 50b2b7dde7..cb853e35df 100644
--- a/examples/amoeba/data.water_dimer.amoeba
+++ b/examples/amoeba/data.water_dimer.amoeba
@@ -1,4 +1,4 @@
-LAMMPS data file created from Tinker ../TINKER_TESTS/water_dimer/water_dimer.xyz and ../TINKER_TESTS/water_dimer/amoeba.prm files
+LAMMPS data file created from Tinker water_dimer.xyz and amoeba_water.prm files
 
 6 atoms
 4 bonds
@@ -33,8 +33,8 @@ Bonds
 
 Angles
 
-1 1 2 1 3
-2 1 5 4 6
+1 1 3 1 2
+2 1 6 4 5
 
 Bond Coeffs
 
@@ -42,7 +42,15 @@ Bond Coeffs
 
 Angle Coeffs
 
-1 0 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+1 0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+BondAngle Coeffs
+
+1 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 -7.6 1.5537
 
 Tinker Types
 
diff --git a/examples/amoeba/data.water_dimer.hippo b/examples/amoeba/data.water_dimer.hippo
index 40709ab1be..5cdd388a09 100644
--- a/examples/amoeba/data.water_dimer.hippo
+++ b/examples/amoeba/data.water_dimer.hippo
@@ -1,4 +1,4 @@
-LAMMPS data file created from Tinker water_dimer.xyz and hippo.prm files
+LAMMPS data file created from Tinker water_dimer.xyz and hippo_water.prm files
 
 6 atoms
 4 bonds
@@ -33,8 +33,8 @@ Bonds
 
 Angles
 
-1 1 2 1 3
-2 1 5 4 6
+1 1 3 1 2
+2 1 6 4 5
 
 Bond Coeffs
 
@@ -42,7 +42,15 @@ Bond Coeffs
 
 Angle Coeffs
 
-1 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+1 0 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+BondAngle Coeffs
+
+1 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 0.0 0.0
 
 Tinker Types
 
diff --git a/examples/amoeba/data.water_hexamer.amoeba b/examples/amoeba/data.water_hexamer.amoeba
index ed76cc5186..9197df6ccd 100644
--- a/examples/amoeba/data.water_hexamer.amoeba
+++ b/examples/amoeba/data.water_hexamer.amoeba
@@ -1,4 +1,4 @@
-LAMMPS data file created from Tinker water_hexamer.xyz and amoeba.prm files
+LAMMPS data file created from Tinker water_hexamer.xyz and amoeba_water.prm files
 
 18 atoms
 12 bonds
@@ -53,12 +53,12 @@ Bonds
 
 Angles
 
-1 1 2 1 3
-2 1 5 4 6
-3 1 8 7 9
-4 1 11 10 12
-5 1 14 13 15
-6 1 17 16 18
+1 1 3 1 2
+2 1 6 4 5
+3 1 9 7 8
+4 1 12 10 11
+5 1 15 13 14
+6 1 18 16 17
 
 Bond Coeffs
 
@@ -66,7 +66,15 @@ Bond Coeffs
 
 Angle Coeffs
 
-1 0 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+1 0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+BondAngle Coeffs
+
+1 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 -7.6 1.5537
 
 Tinker Types
 
diff --git a/examples/amoeba/data.water_hexamer.hippo b/examples/amoeba/data.water_hexamer.hippo
index 69afeefed5..a987f8cdb6 100644
--- a/examples/amoeba/data.water_hexamer.hippo
+++ b/examples/amoeba/data.water_hexamer.hippo
@@ -1,4 +1,4 @@
-LAMMPS data file created from Tinker water_hexamer.xyz and hippo.prm files
+LAMMPS data file created from Tinker water_hexamer.xyz and hippo_water.prm files
 
 18 atoms
 12 bonds
@@ -53,12 +53,12 @@ Bonds
 
 Angles
 
-1 1 2 1 3
-2 1 5 4 6
-3 1 8 7 9
-4 1 11 10 12
-5 1 14 13 15
-6 1 17 16 18
+1 1 3 1 2
+2 1 6 4 5
+3 1 9 7 8
+4 1 12 10 11
+5 1 15 13 14
+6 1 18 16 17
 
 Bond Coeffs
 
@@ -66,7 +66,15 @@ Bond Coeffs
 
 Angle Coeffs
 
-1 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+1 0 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+BondAngle Coeffs
+
+1 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 0.0 0.0
 
 Tinker Types
 
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 961a81d8b4..5cf3b3b98c 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -35,4 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run             0
+#run             0
+
+# dynamics
+
+thermo          1
+fix             1 all nve
+run             100
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 5f8dc1efd3..7a2c4805e6 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -35,4 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run             0
+#run             0
+
+# dynamics
+
+thermo          1
+fix             1 all nve
+run             100
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index fbeded4837..c0e6ee35e4 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -35,4 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run             0
+#run             0
+
+# dynamics
+
+thermo          1
+fix             1 all nve
+run             100
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index 59ff9cc5a7..55b173b789 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -35,4 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run             0
+#run             0
+
+# dynamics
+
+thermo          1
+fix             1 all nve
+run             100
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index 5f02dbd41d..bc742f3089 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -35,4 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run             0
+#run             0
+
+# dynamics
+
+thermo          1
+fix             1 all nve
+run             100
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index 3ba2379326..bb5cf9e910 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -35,4 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run             0
+#run             0
+
+# dynamics
+
+thermo          1
+fix             1 all nve
+run             100

From 46f88011bda04d844b39c935a544450d6f4a34ad Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 4 Apr 2022 17:01:10 -0600
Subject: [PATCH 100/585] input syntax include/exclude bug

---
 src/AMOEBA/pair_amoeba.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index e64377d9b9..4288de6e36 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -568,15 +568,15 @@ void PairAmoeba::settings(int narg, char **arg)
     else if (strcmp(arg[iarg],"disp") == 0) 
       disp_rspace_flag = disp_kspace_flag = newvalue;
     else if (strcmp(arg[iarg],"disp/rspace") == 0) disp_rspace_flag = newvalue;
-    else if (strcmp(arg[iarg],"disp/kspace") == 0) disp_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"disp/kspace") == 0) disp_kspace_flag = newvalue;
     else if (strcmp(arg[iarg],"polar") == 0) 
       polar_rspace_flag = polar_kspace_flag = newvalue;
     else if (strcmp(arg[iarg],"polar/rspace") == 0) polar_rspace_flag = newvalue;
-    else if (strcmp(arg[iarg],"polar/kspace") == 0) polar_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"polar/kspace") == 0) polar_kspace_flag = newvalue;
     else if (strcmp(arg[iarg],"mpole") == 0) 
       mpole_rspace_flag = mpole_kspace_flag = newvalue;
     else if (strcmp(arg[iarg],"mpole/rspace") == 0) mpole_rspace_flag = newvalue;
-    else if (strcmp(arg[iarg],"mpole/kspace") == 0) mpole_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"mpole/kspace") == 0) mpole_kspace_flag = newvalue;
     else if (strcmp(arg[iarg],"bond") == 0) bond_flag = newvalue;
     else if (strcmp(arg[iarg],"angle") == 0) angle_flag = newvalue;
     else if (strcmp(arg[iarg],"dihedral") == 0) dihedral_flag = newvalue;

From 3039d107421a70b832c0bc8d08a8f3d9d6c3147c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 8 Apr 2022 15:00:54 -0600
Subject: [PATCH 101/585] new key files for water box example

---
 examples/amoeba/amoeba_water_box.key | 19 +++++++++++++++++++
 examples/amoeba/hippo_water_box.key  | 22 ++++++++++++++++++++++
 examples/amoeba/in.water_box.amoeba  |  2 +-
 examples/amoeba/in.water_box.hippo   |  2 +-
 4 files changed, 43 insertions(+), 2 deletions(-)
 create mode 100644 examples/amoeba/amoeba_water_box.key
 create mode 100644 examples/amoeba/hippo_water_box.key

diff --git a/examples/amoeba/amoeba_water_box.key b/examples/amoeba/amoeba_water_box.key
new file mode 100644
index 0000000000..102be80d73
--- /dev/null
+++ b/examples/amoeba/amoeba_water_box.key
@@ -0,0 +1,19 @@
+parameters	./amoeba.prm
+
+digits 10
+openmp-threads 1
+
+ewald
+ewald-alpha 0.4
+pewald-alpha 0.5
+pme-grid 50 50 50 
+
+neighbor-list
+a-axis 18.643
+
+cutoff 7
+taper 6
+
+polar-eps 1e-5
+usolve-diag 1.0
+
diff --git a/examples/amoeba/hippo_water_box.key b/examples/amoeba/hippo_water_box.key
new file mode 100644
index 0000000000..1dd89919ed
--- /dev/null
+++ b/examples/amoeba/hippo_water_box.key
@@ -0,0 +1,22 @@
+parameters	./hippo.prm
+
+digits 8
+verbose
+
+ewald
+ewald-alpha 0.4
+pewald-alpha 0.5
+
+dewald
+dewald-alpha 0.45
+dpme-grid 16 16 16
+
+neighbor-list
+a-axis 18.643
+
+cutoff 7
+taper 6
+
+polar-eps 1e-5
+usolve-diag 1.0
+
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 5cf3b3b98c..3a37784f9d 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -22,7 +22,7 @@ read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
 # force field
 
 pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water.key
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 7a2c4805e6..8e1d9a8e70 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -22,7 +22,7 @@ read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
 # force field
 
 pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water.key
+pair_coeff      * * hippo_water.prm hippo_water_box.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 

From 6ef7d19fc0a8a6180dd0c9ea3d4399c7d8143a0c Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 8 Apr 2022 15:05:17 -0600
Subject: [PATCH 102/585] Added a test for bgrid/local

---
 examples/snap/grid.local.py        | 119 +++++++++++++++++++++++++++++
 examples/snap/in.grid.python.local |  69 +++++++++++++++++
 2 files changed, 188 insertions(+)
 create mode 100755 examples/snap/grid.local.py
 create mode 100644 examples/snap/in.grid.python.local

diff --git a/examples/snap/grid.local.py b/examples/snap/grid.local.py
new file mode 100755
index 0000000000..8b8cb99d66
--- /dev/null
+++ b/examples/snap/grid.local.py
@@ -0,0 +1,119 @@
+#!/Users/athomps/miniconda3/bin/python3.7
+#
+# An example of SNAP grid from LAMMPS Python interface
+#
+# https://lammps.sandia.gov/doc/Python_library.html
+
+
+from lammps import lammps, LMP_STYLE_LOCAL, LMP_SIZE_ROWS, LMP_SIZE_COLS, LMP_TYPE_ARRAY
+import lammps_utils
+
+from mpi4py import MPI
+comm = MPI.COMM_WORLD
+me = comm.Get_rank()
+nprocs = comm.Get_size()
+
+# define command line input variables
+
+ngridx = 2
+ngridy = 3
+ngridz = nprocs
+twojmax = 2
+
+lmp_cmdargs = ["-echo","screen"]
+lmp_cmdargs = lammps_utils.set_cmdlinevars(lmp_cmdargs,
+    {
+        "ngridx":ngridx,
+        "ngridy":ngridy,
+        "ngridz":ngridz,
+        "twojmax":twojmax
+        }
+    )
+
+# launch LAMMPS instance
+
+lmp = lammps(cmdargs=lmp_cmdargs)
+
+# run LAMMPS input script
+
+lmp.file("in.grid.python.local")
+
+# get quantities from LAMMPS 
+
+num_atoms = lmp.get_natoms() 
+
+# set things not accessible from LAMMPS
+
+# first 3 cols are x, y, z, coords
+
+ncols0 = 3 
+
+# analytical relation
+
+ncoeff = (twojmax+2)*(twojmax+3)*(twojmax+4)
+ncoeff = ncoeff // 24 # integer division
+ncols = ncols0+ncoeff
+
+# get B_0 at position (0,0,0) in 4 different ways
+
+# 1. from comute sna/atom
+
+bptr = lmp.extract_compute("b", 1, 2) # 1 = per-atom data, 2 = array
+print("b = ",bptr[0][0])
+
+# 2. from compute sna/grid
+
+bgridptr = lmp.extract_compute("bgrid", 0, 2) # 0 = style global, 2 = type array
+print("bgrid = ",bgridptr[0][3])
+
+# 3. from Numpy array pointing to sna/atom array
+ 
+bptr_np = lammps_utils.extract_compute_np(lmp,"b",1,2,(num_atoms,ncoeff))
+print("b_np = ",bptr_np[0][0])
+
+# 4. from Numpy array pointing to sna/grid array
+
+bgridptr_np = lammps_utils.extract_compute_np(lmp,"bgrid",0,2,(ngridz,ngridy,ngridx,ncols))
+print("bgrid_np = ",bgridptr_np[0][0][0][ncols0+0])
+
+# 5. from sna/grid/local array
+
+bgridlocalnrows = lmp.extract_compute("bgridlocal", LMP_STYLE_LOCAL, LMP_SIZE_ROWS)
+print("bgridlocal nrows = ",bgridlocalnrows)
+bgridlocalncols = lmp.extract_compute("bgridlocal", LMP_STYLE_LOCAL, LMP_SIZE_COLS)
+print("bgridlocal ncols = ",bgridlocalncols)
+bgridlocalptr = lmp.extract_compute("bgridlocal", LMP_STYLE_LOCAL, LMP_TYPE_ARRAY)
+print("bgridlocal = ",bgridlocalptr)
+print("bgridlocal[0][0] = ",bgridlocalptr[5][10])
+
+# print out the LAMMPS array to a file
+
+outfile = open("bgrid.dat",'w')
+igrid = 0
+for iz in range(ngridz):
+    for iy in range(ngridy):
+        for ix in range(ngridx):
+            outfile.write("x, y, z = %g %g %g\n" % 
+                          (bgridptr[igrid][0],
+                           bgridptr[igrid][1],
+                           bgridptr[igrid][2]))
+            for icoeff in range(ncoeff):
+                outfile.write("%g " % bgridptr[igrid][ncols0+icoeff])
+            outfile.write("\n")
+            igrid += 1
+outfile.close()
+
+# print out the Numpy array to a file
+
+outfile = open("bgrid_np.dat",'w')
+for iz in range(ngridz):
+    for iy in range(ngridy):
+        for ix in range(ngridx):
+            outfile.write("x, y, z = %g %g %g\n" % 
+                          (bgridptr_np[iz][iy][ix][0],
+                           bgridptr_np[iz][iy][ix][1],
+                           bgridptr_np[iz][iy][ix][2]))
+            for icoeff in range(ncoeff):
+                outfile.write("%g " % bgridptr_np[iz][iy][ix][ncols0+icoeff])
+            outfile.write("\n")
+outfile.close()
diff --git a/examples/snap/in.grid.python.local b/examples/snap/in.grid.python.local
new file mode 100644
index 0000000000..af95696a2b
--- /dev/null
+++ b/examples/snap/in.grid.python.local
@@ -0,0 +1,69 @@
+# Demonstrate bispectrum per-atom and grid computes
+
+# Invoked from grid.py
+# pass in values for ngridx, ngridy, ngridz, twojmax
+
+# Initialize simulation
+
+variable nsteps equal 0
+variable nrep equal 1
+variable a equal 3.316
+
+units		metal
+
+# make processor grid equal to nz
+
+processors 1 1 ${ngridz}
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice		custom ${a} a1 1 0 0 a2 0 1 0 a3 0 0 1 basis 0 0 0 basis 0.5 0.5 0.5
+
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	1 box
+create_atoms	1 box
+
+mass 1 180.88
+
+# define grid compute and atom compute
+
+group 		snapgroup type 1
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quad equal 0
+variable 	switch equal 1
+
+compute b all sna/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quad} switchflag ${switch}
+
+compute bgrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero}	quadraticflag ${quad} switchflag ${switch}
+
+compute bgridlocal all sna/grid/local grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero}	quadraticflag ${quad} switchflag ${switch}
+
+# create dummy potential for neighbor list
+
+variable rcutneigh equal 2.0*${rcutfac}*${radelem}
+pair_style zero ${rcutneigh}
+pair_coeff * *
+
+# define output
+
+thermo_style	custom step temp ke pe vol c_bgrid[1][1]
+thermo_modify norm yes
+
+dump mydump_b all custom 1000 dump_b id c_b[*]
+
+dump mydump_bgridlocal all local 1000 dump_bgridlocal index c_bgridlocal[*]
+
+# run
+
+run 0

From 2d2660487d6db0ed2599628c4613ce795d756c97 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 8 Apr 2022 15:23:17 -0600
Subject: [PATCH 103/585] flip signs for forces instead of gradients

---
 src/AMOEBA/amoeba_charge_transfer.cpp | 12 ++++-----
 src/AMOEBA/amoeba_dispersion.cpp      | 18 +++++++-------
 src/AMOEBA/amoeba_hal.cpp             | 36 +++++++++++++--------------
 src/AMOEBA/amoeba_multipole.cpp       | 19 +++++++-------
 src/AMOEBA/amoeba_polar.cpp           | 36 +++++++++++++--------------
 src/AMOEBA/angle_amoeba.cpp           | 24 +++++++++---------
 src/AMOEBA/fix_amoeba_bitorsion.cpp   | 30 +++++++++++-----------
 src/AMOEBA/fix_amoeba_pitorsion.cpp   | 36 +++++++++++++--------------
 8 files changed, 105 insertions(+), 106 deletions(-)

diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
index 5a7ee5b877..e68921f733 100644
--- a/src/AMOEBA/amoeba_charge_transfer.cpp
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -139,12 +139,12 @@ void PairAmoeba::charge_transfer()
 
       // increment the total charge transfer energy and derivatives
 
-      f[i][0] -= frcx;
-      f[i][1] -= frcy;
-      f[i][2] -= frcz;
-      f[j][0] += frcx;
-      f[j][1] += frcy;
-      f[j][2] += frcz;
+      f[i][0] += frcx;
+      f[i][1] += frcy;
+      f[i][2] += frcz;
+      f[j][0] -= frcx;
+      f[j][1] -= frcy;
+      f[j][2] -= frcz;
 
       // increment the internal virial tensor components
 
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index adda139ab0..d7d66e7f42 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -203,12 +203,12 @@ void PairAmoeba::dispersion_real()
       dedx = de * xr;
       dedy = de * yr;
       dedz = de * zr;
-      f[i][0] += dedx;
-      f[i][1] += dedy;
-      f[i][2] += dedz;
-      f[j][0] -= dedx;
-      f[j][1] -= dedy;
-      f[j][2] -= dedz;
+      f[i][0] -= dedx;
+      f[i][1] -= dedy;
+      f[i][2] -= dedz;
+      f[j][0] += dedx;
+      f[j][1] += dedy;
+      f[j][2] += dedz;
 
       // increment the internal virial tensor components
 
@@ -407,9 +407,9 @@ void PairAmoeba::dispersion_kspace()
     }
 
     fi = csix[iclass];
-    f[m][0] += fi * (recip[0][0]*de1 + recip[0][1]*de2 + recip[0][2]*de3);
-    f[m][1] += fi * (recip[1][0]*de1 + recip[1][1]*de2 + recip[1][2]*de3);
-    f[m][2] += fi * (recip[2][0]*de1 + recip[2][1]*de2 + recip[2][2]*de3);
+    f[m][0] -= fi * (recip[0][0]*de1 + recip[0][1]*de2 + recip[0][2]*de3);
+    f[m][1] -= fi * (recip[1][0]*de1 + recip[1][1]*de2 + recip[1][2]*de3);
+    f[m][2] -= fi * (recip[2][0]*de1 + recip[2][1]*de2 + recip[2][2]*de3);
   }
 
   // account for the energy and virial correction terms
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index 98cb3605b1..3dd7663528 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -159,31 +159,31 @@ void PairAmoeba::hal()
 		   "ghost comm is too short");
       
       if (i == iv) {
-        f[i][0] += dedx;
-        f[i][1] += dedy;
-        f[i][2] += dedz;
+        f[i][0] -= dedx;
+        f[i][1] -= dedy;
+        f[i][2] -= dedz;
       } else {
-        f[i][0] += dedx*redi;
-        f[i][1] += dedy*redi;
-        f[i][2] += dedz*redi;
-        f[iv][0] += dedx*rediv;
-        f[iv][1] += dedy*rediv;
-        f[iv][2] += dedz*rediv;
+        f[i][0] -= dedx*redi;
+        f[i][1] -= dedy*redi;
+        f[i][2] -= dedz*redi;
+        f[iv][0] -= dedx*rediv;
+        f[iv][1] -= dedy*rediv;
+        f[iv][2] -= dedz*rediv;
       }
 
       if (j == jv) {
-        f[j][0] -= dedx;
-        f[j][1] -= dedy;
-        f[j][2] -= dedz;
+        f[j][0] += dedx;
+        f[j][1] += dedy;
+        f[j][2] += dedz;
       } else {
         redj = kred[jclass];
         redjv = 1.0 - redj;
-        f[j][0] -= dedx*redj;
-        f[j][1] -= dedy*redj;
-        f[j][2] -= dedz*redj;
-        f[jv][0] -= dedx*redjv;
-        f[jv][1] -= dedy*redjv;
-        f[jv][2] -= dedz*redjv;
+        f[j][0] += dedx*redj;
+        f[j][1] += dedy*redj;
+        f[j][2] += dedz*redj;
+        f[jv][0] += dedx*redjv;
+        f[jv][1] += dedy*redjv;
+        f[jv][2] += dedz*redjv;
       }
 
       // increment the internal virial tensor components
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 3e976acbf3..08403be1bd 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -509,18 +509,18 @@ void PairAmoeba::multipole_real()
 
       // increment force-based gradient and torque on first site
 
-      f[i][0] += frcx;
-      f[i][1] += frcy;
-      f[i][2] += frcz;
+      f[i][0] -= frcx;
+      f[i][1] -= frcy;
+      f[i][2] -= frcz;
       tq[i][0] += ttmi[0];
       tq[i][1] += ttmi[1];
       tq[i][2] += ttmi[2];
 
       // increment force-based gradient and torque on second site
 
-      f[j][0] -= frcx;
-      f[j][1] -= frcy;
-      f[j][2] -= frcz;
+      f[j][0] += frcx;
+      f[j][1] += frcy;
+      f[j][2] += frcz;
       tq[j][0] += ttmk[0];
       tq[j][1] += ttmk[1];
       tq[j][2] += ttmk[2];
@@ -807,12 +807,11 @@ void PairAmoeba::multipole_kspace()
     h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;  // matvec?
     h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
     h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
-    f[i][0] += h1;
-    f[i][1] += h2;
-    f[i][2] += h3;
+    f[i][0] -= h1;
+    f[i][1] -= h2;
+    f[i][2] -= h3;
   }
   empole += 0.5*e;
-  //printf("mpole_force %g %g %g \n", f[0][0], f[0][1], f[0][2]);
   
   // augment the permanent multipole virial contributions
 
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index cac2492df1..9c54852591 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -1140,12 +1140,12 @@ void PairAmoeba::polar_real()
       
       // increment force-based gradient on the interaction sites
       
-      f[i][0] -= frcx;
-      f[i][1] -= frcy;
-      f[i][2] -= frcz;
-      f[j][0] += frcx;
-      f[j][1] += frcy;
-      f[j][2] += frcz;
+      f[i][0] += frcx;
+      f[i][1] += frcy;
+      f[i][2] += frcz;
+      f[j][0] -= frcx;
+      f[j][1] -= frcy;
+      f[j][2] -= frcz;
 
       // increment the virial due to pairwise Cartesian forces
       
@@ -1518,9 +1518,9 @@ void PairAmoeba::polar_kspace()
     h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;
     h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
     h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
-    f[i][0] += h1;
-    f[i][1] += h2;
-    f[i][2] += h3;
+    f[i][0] -= h1;
+    f[i][1] -= h2;
+    f[i][2] -= h3;
   }
 
   // set the potential to be the induced dipole average
@@ -1672,9 +1672,9 @@ void PairAmoeba::polar_kspace()
           h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
           h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
 
-          f[i][0] += copm[k+m+1]*h1;
-          f[i][1] += copm[k+m+1]*h2;
-          f[i][2] += copm[k+m+1]*h3;
+          f[i][0] -= copm[k+m+1]*h1;
+          f[i][1] -= copm[k+m+1]*h2;
+          f[i][2] -= copm[k+m+1]*h3;
 
           for (j = 1; j < 4; j++) {
             cphid[j] = 0.0;
@@ -1762,9 +1762,9 @@ void PairAmoeba::polar_kspace()
         h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;
         h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
         h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
-        f[i][0] += h1;
-        f[i][1] += h2;
-        f[i][2] += h3;
+        f[i][0] -= h1;
+        f[i][1] -= h2;
+        f[i][2] -= h3;
 
         for (j = 1; j < 4; j++) {
           cphid[j] = 0.0;
@@ -1838,9 +1838,9 @@ void PairAmoeba::polar_kspace()
         h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;  // matvec
         h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
         h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
-        f[i][0] += h1;
-        f[i][1] += h2;
-        f[i][2] += h3;
+        f[i][0] -= h1;
+        f[i][1] -= h2;
+        f[i][2] -= h3;
 
         for (j = 1; j < 4; j++) {
           cphid[j] = 0.0;
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 216a79ff83..3ee7535c38 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -393,27 +393,27 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
   // apply force to each of 4 atoms
 
   if (newton_bond || i1 < nlocal) {
-    f[i1][0] += f1[0];
-    f[i1][1] += f1[1];
-    f[i1][2] += f1[2];
+    f[i1][0] -= f1[0];
+    f[i1][1] -= f1[1];
+    f[i1][2] -= f1[2];
   }
 
   if (newton_bond || i2 < nlocal) {
-    f[i2][0] += f2[0];
-    f[i2][1] += f2[1];
-    f[i2][2] += f2[2];
+    f[i2][0] -= f2[0];
+    f[i2][1] -= f2[1];
+    f[i2][2] -= f2[2];
   }
 
   if (newton_bond || i3 < nlocal) {
-    f[i3][0] += f3[0];
-    f[i3][1] += f3[1];
-    f[i3][2] += f3[2];
+    f[i3][0] -= f3[0];
+    f[i3][1] -= f3[1];
+    f[i3][2] -= f3[2];
   }
 
   if (newton_bond || i4 < nlocal) {
-    f[i4][0] += f4[0];
-    f[i4][1] += f4[1];
-    f[i4][2] += f4[2];
+    f[i4][0] -= f4[0];
+    f[i4][1] -= f4[1];
+    f[i4][2] -= f4[2];
   }
 
   if (evflag) ev_tally4(i1,i2,i3,14,nlocal,newton_bond,eangle,f1,f2,f3,f4);
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 7a8c5253b6..b4d94a30f7 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -605,37 +605,37 @@ void FixAmoebaBiTorsion::post_force(int vflag)
 
     if (ia < nlocal) {
       ebitorsion += engfraction;
-      f[ia][0] += dedxia;
-      f[ia][1] += dedyia;
-      f[ia][2] += dedzia;
+      f[ia][0] -= dedxia;
+      f[ia][1] -= dedyia;
+      f[ia][2] -= dedzia;
     }
 
     if (ib < nlocal) {
       ebitorsion += engfraction;
-      f[ib][0] += dedxib + dedxib2;
-      f[ib][1] += dedyib + dedyib2;
-      f[ib][2] += dedzib + dedzib2;
+      f[ib][0] -= dedxib + dedxib2;
+      f[ib][1] -= dedyib + dedyib2;
+      f[ib][2] -= dedzib + dedzib2;
     }
 
     if (ic < nlocal) {
       ebitorsion += engfraction;
-      f[ic][0] += dedxic + dedxic2;
-      f[ic][1] += dedyic + dedyic2;
-      f[ic][2] += dedzic + dedzic2;
+      f[ic][0] -= dedxic + dedxic2;
+      f[ic][1] -= dedyic + dedyic2;
+      f[ic][2] -= dedzic + dedzic2;
     }
 
     if (id < nlocal) {
       ebitorsion += engfraction;
-      f[id][0] += dedxid + dedxid2;
-      f[id][1] += dedyid + dedyid2;
-      f[id][2] += dedzid + dedzid2;
+      f[id][0] -= dedxid + dedxid2;
+      f[id][1] -= dedyid + dedyid2;
+      f[id][2] -= dedzid + dedzid2;
     }
 
     if (ie < nlocal) {
       ebitorsion += engfraction;
-      f[ie][0] += dedxie2;
-      f[ie][1] += dedyie2;
-      f[ie][2] += dedzie2;
+      f[ie][0] -= dedxie2;
+      f[ie][1] -= dedyie2;
+      f[ie][2] -= dedzie2;
     }
 
     // increment the internal virial tensor components
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index 21f2f957ef..1d76f28faf 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -499,44 +499,44 @@ void FixAmoebaPiTorsion::post_force(int vflag)
 
     if (ia < nlocal) {
       epitorsion += engfraction;
-      f[ia][0] += dedxia;
-      f[ia][1] += dedyia;
-      f[ia][2] += dedzia;
+      f[ia][0] -= dedxia;
+      f[ia][1] -= dedyia;
+      f[ia][2] -= dedzia;
     }
 
     if (ib < nlocal) {
       epitorsion += engfraction;
-      f[ib][0] += dedxib;
-      f[ib][1] += dedyib;
-      f[ib][2] += dedzib;
+      f[ib][0] -= dedxib;
+      f[ib][1] -= dedyib;
+      f[ib][2] -= dedzib;
     }
 
     if (ic < nlocal) {
       epitorsion += engfraction;
-      f[ic][0] += dedxic;
-      f[ic][1] += dedyic;
-      f[ic][2] += dedzic;
+      f[ic][0] -= dedxic;
+      f[ic][1] -= dedyic;
+      f[ic][2] -= dedzic;
     }
 
     if (id < nlocal) {
       epitorsion += engfraction;
-      f[id][0] += dedxid;
-      f[id][1] += dedyid;
-      f[id][2] += dedzid;
+      f[id][0] -= dedxid;
+      f[id][1] -= dedyid;
+      f[id][2] -= dedzid;
     }
 
     if (ie < nlocal) {
       epitorsion += engfraction;
-      f[ie][0] += dedxie;
-      f[ie][1] += dedyie;
-      f[ie][2] += dedzie;
+      f[ie][0] -= dedxie;
+      f[ie][1] -= dedyie;
+      f[ie][2] -= dedzie;
     }
 
     if (ig < nlocal) {
       epitorsion += engfraction;
-      f[ig][0] += dedxig;
-      f[ig][1] += dedyig;
-      f[ig][2] += dedzig;
+      f[ig][0] -= dedxig;
+      f[ig][1] -= dedyig;
+      f[ig][2] -= dedzig;
     }
 
     // virial tensor components

From 2111797ed873b29d4bf91caf7d81abd59cd6288b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 8 Apr 2022 15:41:08 -0600
Subject: [PATCH 104/585] more force flips in torque2force

---
 src/AMOEBA/amoeba_utils.cpp | 36 ++++++++++++++++++------------------
 1 file changed, 18 insertions(+), 18 deletions(-)

diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index ead7134ab6..0550e20bfb 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -1111,8 +1111,8 @@ void PairAmoeba::torque2force(int i, double *trq,
   if (axetyp == ZONLY) {
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
-      f[ia][j] += du;
-      f[ib][j] -= du;
+      f[ia][j] -= du;
+      f[ib][j] += du;
       frcz[j] += du;
     }
 
@@ -1122,9 +1122,9 @@ void PairAmoeba::torque2force(int i, double *trq,
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
       dv = -uv[j]*dphidu/(vsiz*uvsin);
-      f[ia][j] += du;
-      f[ic][j] += dv;
-      f[ib][j] -= du + dv;
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[ib][j] += du + dv;
       frcz[j] += du;
       frcx[j] += dv;
     }
@@ -1135,9 +1135,9 @@ void PairAmoeba::torque2force(int i, double *trq,
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + 0.5*uw[j]*dphidw/usiz;
       dv = -uv[j]*dphidu/(vsiz*uvsin) + 0.5*vw[j]*dphidw/vsiz;
-      f[ia][j] += du;
-      f[ic][j] += dv;
-      f[ib][j] -= du + dv;
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[ib][j] += du + dv;
       frcz[j] += du;
       frcx[j] += dv;
     }
@@ -1149,10 +1149,10 @@ void PairAmoeba::torque2force(int i, double *trq,
       du = ur[j]*dphidr/(usiz*ursin) + us[j]*dphids/usiz;
       dv = (vssin*s[j]-vscos*t1[j])*dphidu / (vsiz*(ut1sin+ut2sin));
       dw = (wssin*s[j]-wscos*t2[j])*dphidu / (wsiz*(ut1sin+ut2sin));
-      f[ia][j] += du;
-      f[ic][j] += dv;
-      f[id][j] += dw;
-      f[ib][j] -= du + dv + dw;
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[id][j] -= dw;
+      f[ib][j] += du + dv + dw;
       frcz[j] += du;
       frcx[j] += dv;
       frcy[j] += dw;
@@ -1191,8 +1191,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*w[1] - del[1]*w[0];
     for (j = 0; j < 3; j++) {
       dw = del[j]*dphidr/(wsiz*rwsin) + eps[j]*dphiddel*wpcos/(wsiz*psiz);
-      f[id][j] += dw;
-      f[ib][j] -= dw;
+      f[id][j] -= dw;
+      f[ib][j] += dw;
       frcy[j] += dw;
     }
     r[0] = v[0] + w[0];
@@ -1216,8 +1216,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*u[1] - del[1]*u[0];
     for (j = 0; j < 3; j++) {
       du = del[j]*dphidr/(usiz*rusin) + eps[j]*dphiddel*upcos/(usiz*psiz);
-      f[ia][j] += du;
-      f[ib][j] -= du;
+      f[ia][j] -= du;
+      f[ib][j] += du;
       frcz[j] += du;
     }
     r[0] = u[0] + w[0];
@@ -1241,8 +1241,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*v[1] - del[1]*v[0];
     for (j = 0; j < 3; j++) {
       dv = del[j]*dphidr/(vsiz*rvsin) + eps[j]*dphiddel*vpcos/(vsiz*psiz);
-      f[ic][j] += dv;
-      f[ib][j] -= dv;
+      f[ic][j] -= dv;
+      f[ib][j] += dv;
       frcx[j] += dv;
     }
   }

From da6fb4c5443d72e790484e63a23e3e9b4e272860 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 8 Apr 2022 15:47:12 -0600
Subject: [PATCH 105/585] Added epsilon shift to eliminate uneven tiebreaks

---
 src/compute_grid_local.cpp | 13 +++++++++++++
 1 file changed, 13 insertions(+)

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index 1b8de3c48a..e99a742c3b 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -191,6 +191,19 @@ void ComputeGridLocal::set_grid_local()
     zfrachi = comm->mysplit[2][1];
   }
 
+  // not fully clear why this works
+  // without, sometimes get uneven assignments
+  // in case where ngridz is multiple of nprocz
+
+  double MYEPS = 1.0e-10;
+
+  xfraclo += MYEPS;
+  xfrachi += MYEPS;
+  yfraclo += MYEPS;
+  yfrachi += MYEPS;
+  zfraclo += MYEPS;
+  zfrachi += MYEPS;
+
   nxlo = static_cast<int> (xfraclo * nx);
   if (1.0*nxlo != xfraclo*nx) nxlo++;
   nxhi = static_cast<int> (xfrachi * nx);

From d0af0fa4569fd8369037d4c75c51df8845410c8e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 8 Apr 2022 16:51:08 -0600
Subject: [PATCH 106/585] turn off terms for both amoeba and hippo

---
 examples/amoeba/in.water_dimer.amoeba   | 10 +++++-----
 examples/amoeba/in.water_dimer.hippo    | 10 +++++-----
 src/AMOEBA/amoeba_multipole.cpp         |  1 +
 src/AMOEBA/angle_amoeba.cpp             |  6 ++++--
 src/AMOEBA/fix_amoeba_bitorsion.cpp     |  6 ++++--
 src/AMOEBA/fix_amoeba_pitorsion.cpp     |  6 ++++--
 src/AMOEBA/improper_amoeba.cpp          | 21 ++++++++++++---------
 src/CLASS2/bond_class2.cpp              |  6 ++++--
 src/EXTRA-MOLECULE/dihedral_fourier.cpp |  6 ++++--
 tools/tinker/tinker2lmp.py              |  3 ++-
 10 files changed, 45 insertions(+), 30 deletions(-)

diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index c0e6ee35e4..8c4a317643 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -21,7 +21,7 @@ read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
 
 # force field
 
-pair_style      amoeba
+pair_style      amoeba include angle
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-#run             0
+run             0
 
 # dynamics
 
-thermo          1
-fix             1 all nve
-run             100
+#thermo          1
+#fix             1 all nve
+#run             100
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index 55b173b789..7401c21310 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -21,7 +21,7 @@ read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
 
 # force field
 
-pair_style      hippo
+pair_style      hippo include angle
 pair_coeff      * * hippo_water.prm hippo_water.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-#run             0
+run             0
 
 # dynamics
 
-thermo          1
-fix             1 all nve
-run             100
+#thermo          1
+#fix             1 all nve
+#run             100
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 08403be1bd..748a1e799f 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -812,6 +812,7 @@ void PairAmoeba::multipole_kspace()
     f[i][2] -= h3;
   }
   empole += 0.5*e;
+  //printf("mpole_force %g %g %g \n", f[0][0], f[0][1], f[0][2]);
   
   // augment the permanent multipole virial contributions
 
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 3ee7535c38..6b5bb93c02 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -697,9 +697,11 @@ void AngleAmoeba::coeff(int narg, char **arg)
 
 void AngleAmoeba::init_style()
 {
-  // check if PairAmoeba disabled angle or Urey-Bradley terms
+  // check if PairAmoeba or PairHippo disabled angle or Urey-Bradley terms
 
-  Pair *pair = force->pair_match("amoeba",1,0);
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
 
   if (!pair) enable_angle = enable_urey = 1;
   else {
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index b4d94a30f7..28524df994 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -185,9 +185,11 @@ void FixAmoebaBiTorsion::init()
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
-  // check if PairAmoeba disabled bitorsion terms
+  // check if PairAmoeba or PairHippo disabled bitorsion terms
 
-  Pair *pair = force->pair_match("amoeba",1,0);
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
 
   if (!pair) disable = 0;
   else {
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index 1d76f28faf..f386c1b005 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -151,9 +151,11 @@ void FixAmoebaPiTorsion::init()
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
-  // check if PairAmoeba disabled pitorsion terms
+  // check if PairAmoeba or PairHippo disabled pitorsion terms
 
-  Pair *pair = force->pair_match("amoeba",1,0);
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
 
   if (!pair) disable = 0;
   else {
diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index 93a9b412cd..d821c9411a 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -276,21 +276,24 @@ void ImproperAmoeba::coeff(int narg, char **arg)
 
 void ImproperAmoeba::init_style()
 {
-  Pair *pair = force->pair_match("amoeba",1,0);
+  // check if PairAmoeba disabled improper terms
+
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
   if (!pair) pair = force->pair_match("hippo",1,0);
-  if (!pair) error->all(FLERR,"Improper amoeba could not find pair amoega");
-  
+  if (!pair) error->all(FLERR,"Improper amoeba could not find pair amoeba/hippo");
+
+  int tmp;
+  int flag = *((int *) pair->extract("improper_flag",tmp));
+  disable = flag ? 0 : 1;
+
+  // also extract opbend params
+
   int dim;
   opbend_cubic = *(double *) pair->extract("opbend_cubic",dim);
   opbend_quartic = *(double *) pair->extract("opbend_quartic",dim);
   opbend_pentic = *(double *) pair->extract("opbend_pentic",dim);
   opbend_sextic = *(double *) pair->extract("opbend_sextic",dim);
-
-  // check if PairAmoeba disabled improper terms
-
-  int tmp;
-  int flag = *((int *) pair->extract("improper_flag",tmp));
-  disable = flag ? 0 : 1;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp
index d056b2aea9..79d1484768 100644
--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@@ -161,9 +161,11 @@ void BondClass2::coeff(int narg, char **arg)
 
 void BondClass2::init_style()
 {
-  // check if PairAmoeba disabled bond terms
+  // check if PairAmoeba or PairHippo disabled bond terms
 
-  Pair *pair = force->pair_match("amoeba",1,0);
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
 
   if (!pair) disable = 0;
   else {
diff --git a/src/EXTRA-MOLECULE/dihedral_fourier.cpp b/src/EXTRA-MOLECULE/dihedral_fourier.cpp
index 1dcbdf4563..72c79c3528 100644
--- a/src/EXTRA-MOLECULE/dihedral_fourier.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_fourier.cpp
@@ -333,9 +333,11 @@ void DihedralFourier::coeff(int narg, char **arg)
 
 void DihedralFourier::init_style()
 {
-  // check if PairAmoeba disabled dihedral terms
+  // check if PairAmoeba or PairHippo disabled dihedral terms
 
-  Pair *pair = force->pair_match("amoeba",1,0);
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
 
   if (!pair) disable = 0;
   else {
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index fec9f8a506..3d871747b6 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -860,12 +860,13 @@ for i,one in enumerate(alist):
     # IMPORTANT subtlety
     # flip order of 3 atoms in alist if the angle
     #   matches Angle Bending section of PRM file in reverse order
+    #   no need to flip if c1 = c3
     # necessary b/c BondAngle coeffs will be generated with r1,r2 params
     #   from Bond Stretching section of PRM file
     # since in general r1 != r2, the LAMMPS AngleAmoeba class requires
     #   the 3 atoms in the angle be in the order that matches r1 and r2
     
-    if (c3,c2,c1) in adict:
+    if c1 != c3 and (c3,c2,c1) in adict:
       m,params = adict[(c3,c2,c1)]
       alist[i] = (atom3,atom2,atom1)
       

From 0e49bbe7106467df13a87d92d90806c554924f97 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 8 Apr 2022 17:16:12 -0600
Subject: [PATCH 107/585] recreate data files with different angle ordering
 method

---
 examples/amoeba/README                    |   25 +
 examples/amoeba/data.ubiquitin            | 6496 ++++++++++-----------
 examples/amoeba/data.water_box.amoeba     |  432 +-
 examples/amoeba/data.water_box.hippo      |  432 +-
 examples/amoeba/data.water_dimer.amoeba   |    4 +-
 examples/amoeba/data.water_dimer.hippo    |    4 +-
 examples/amoeba/data.water_hexamer.amoeba |   12 +-
 examples/amoeba/data.water_hexamer.hippo  |   12 +-
 examples/amoeba/in.water_box.amoeba       |    8 +-
 examples/amoeba/in.water_box.hippo        |    8 +-
 examples/amoeba/in.water_hexamer.amoeba   |    8 +-
 examples/amoeba/in.water_hexamer.hippo    |    8 +-
 12 files changed, 3737 insertions(+), 3712 deletions(-)
 create mode 100644 examples/amoeba/README

diff --git a/examples/amoeba/README b/examples/amoeba/README
new file mode 100644
index 0000000000..57138357eb
--- /dev/null
+++ b/examples/amoeba/README
@@ -0,0 +1,25 @@
+Data files in this directory were created by the tools/tinker/tinker2lmp.py script
+
+** water_dimer:
+
+% python tinker2lmp.py -xyz water_dimer.xyz -amoeba amoeba_water.prm -data data.water_dimer.amoeba
+
+% python tinker2lmp.py -xyz water_dimer.xyz -hippo hippo_water.prm -data data.water_dimer.hippo
+
+** water_hexamer:
+
+% python tinker2lmp.py -xyz water_hexamer.xyz -amoeba amoeba_water.prm -data data.water_hexamer.amoeba
+
+% python tinker2lmp.py -xyz water_hexamer.xyz -hippo hippo_water.prm -data data.water_hexamer.hippo
+
+** water_box:
+
+% python tinker2lmp.py -xyz water_box.xyz -amoeba amoeba_water.prm -data data.water_box.amoeba -pbc 18.643 18.643 18.643
+
+% python tinker2lmp.py -xyz water_box.xyz -hippo hippo_water.prm -data data.water_box.hippo -pbc 18.643 18.643 18.643
+
+** ubiquitin:
+
+% python tinker2lmp.py -xyz ubiquitin.xyz -amoeba amoeba_ubiquitin.prm -data data.ubiquitin.new -pbc 54.99 41.91 41.91 -bitorsion bitorsion.ubiquitin.data.new
+
+
diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index 6b51695efb..aada520e6d 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -16682,9 +16682,9 @@ Angles
 1 1 2 1 5
 2 1 2 1 6
 3 1 2 1 7
-4 2 6 1 5
-5 2 7 1 5
-6 2 7 1 6
+4 2 5 1 6
+5 2 5 1 7
+6 2 6 1 7
 7 3 3 2 1
 8 4 8 2 1
 9 5 9 2 1
@@ -16699,20 +16699,20 @@ Angles
 18 13 2 9 14
 19 14 10 9 13
 20 14 10 9 14
-21 15 14 9 13
+21 15 13 9 14
 22 16 9 10 11
 23 14 9 10 15
 24 14 9 10 16
 25 17 15 10 11
 26 17 16 10 11
-27 15 16 10 15
-28 18 12 11 10
+27 15 15 10 16
+28 18 10 11 12
 29 19 17 12 11
 30 19 18 12 11
 31 19 19 12 11
-32 15 18 12 17
-33 15 19 12 17
-34 15 19 12 18
+32 15 17 12 18
+33 15 17 12 19
+34 15 18 12 19
 35 20 3 20 21
 36 21 3 20 24
 37 22 24 20 21
@@ -16730,19 +16730,19 @@ Angles
 49 13 21 26 32
 50 14 27 26 31
 51 14 27 26 32
-52 15 32 26 31
+52 15 31 26 32
 53 26 28 27 26
 54 14 26 27 33
 55 14 26 27 34
 56 27 28 27 33
 57 27 28 27 34
-58 15 34 27 33
+58 15 33 27 34
 59 28 29 28 27
 60 29 30 28 27
 61 11 30 28 29
 62 21 28 30 35
 63 21 28 30 36
-64 30 36 30 35
+64 30 35 30 36
 65 20 22 37 38
 66 21 22 37 41
 67 22 41 37 38
@@ -16758,7 +16758,7 @@ Angles
 77 34 38 43 44
 78 34 38 43 45
 79 33 47 43 38
-80 35 45 43 44
+80 35 44 43 45
 81 8 47 43 44
 82 8 47 43 45
 83 12 43 44 46
@@ -16766,19 +16766,19 @@ Angles
 85 13 43 44 49
 86 14 46 44 48
 87 14 46 44 49
-88 15 49 44 48
+88 15 48 44 49
 89 13 43 45 50
 90 13 43 45 51
 91 13 43 45 52
-92 15 51 45 50
-93 15 52 45 50
-94 15 52 45 51
+92 15 50 45 51
+93 15 50 45 52
+94 15 51 45 52
 95 14 44 46 53
 96 14 44 46 54
 97 14 44 46 55
-98 15 54 46 53
-99 15 55 46 53
-100 15 55 46 54
+98 15 53 46 54
+99 15 53 46 55
+100 15 54 46 55
 101 20 39 56 57
 102 21 39 56 60
 103 22 60 56 57
@@ -16796,23 +16796,23 @@ Angles
 115 13 57 62 70
 116 37 69 62 63
 117 37 70 62 63
-118 15 70 62 69
+118 15 69 62 70
 119 38 62 63 64
 120 38 62 63 65
-121 39 65 63 64
-122 39 66 64 63
+121 39 64 63 65
+122 39 63 64 66
 123 40 63 64 71
 124 40 66 64 71
-125 39 67 65 63
+125 39 63 65 67
 126 40 63 65 72
 127 40 67 65 72
-128 39 68 66 64
+128 39 64 66 68
 129 40 64 66 73
 130 40 68 66 73
-131 39 68 67 65
+131 39 65 67 68
 132 40 65 67 74
 133 40 68 67 74
-134 39 67 68 66
+134 39 66 68 67
 135 40 66 68 75
 136 40 67 68 75
 137 20 58 76 77
@@ -16830,21 +16830,21 @@ Angles
 149 34 77 82 83
 150 34 77 82 84
 151 33 85 82 77
-152 35 84 82 83
+152 35 83 82 84
 153 8 85 82 83
 154 8 85 82 84
 155 13 82 83 86
 156 13 82 83 87
 157 13 82 83 88
-158 15 87 83 86
-159 15 88 83 86
-160 15 88 83 87
+158 15 86 83 87
+159 15 86 83 88
+160 15 87 83 88
 161 13 82 84 89
 162 13 82 84 90
 163 13 82 84 91
-164 15 90 84 89
-165 15 91 84 89
-166 15 91 84 90
+164 15 89 84 90
+165 15 89 84 91
+166 15 90 84 91
 167 20 78 92 93
 168 21 78 92 96
 169 22 96 92 93
@@ -16862,31 +16862,31 @@ Angles
 181 13 93 98 104
 182 14 99 98 103
 183 14 99 98 104
-184 15 104 98 103
-185 41 100 99 98
+184 15 103 98 104
+185 41 98 99 100
 186 14 98 99 105
 187 14 98 99 106
 188 14 100 99 105
 189 14 100 99 106
-190 15 106 99 105
-191 41 101 100 99
+190 15 105 99 106
+191 41 99 100 101
 192 14 99 100 107
 193 14 99 100 108
 194 14 101 100 107
 195 14 101 100 108
-196 15 108 100 107
+196 15 107 100 108
 197 42 100 101 102
 198 14 100 101 109
 199 14 100 101 110
 200 43 109 101 102
 201 43 110 101 102
-202 15 110 101 109
+202 15 109 101 110
 203 44 101 102 111
 204 44 101 102 112
 205 44 101 102 113
-206 45 112 102 111
-207 45 113 102 111
-208 45 113 102 112
+206 45 111 102 112
+207 45 111 102 113
+208 45 112 102 113
 209 20 94 114 115
 210 21 94 114 118
 211 22 118 114 115
@@ -16909,9 +16909,9 @@ Angles
 228 13 120 122 125
 229 13 120 122 126
 230 13 120 122 127
-231 15 126 122 125
-232 15 127 122 125
-233 15 127 122 126
+231 15 125 122 126
+232 15 125 122 127
+233 15 126 122 127
 234 20 116 128 129
 235 21 116 128 132
 236 22 132 128 129
@@ -16924,30 +16924,30 @@ Angles
 243 9 131 130 129
 244 10 147 130 129
 245 11 147 130 131
-246 50 135 134 129
+246 50 129 134 135
 247 13 129 134 138
 248 13 129 134 139
 249 13 135 134 138
 250 13 135 134 139
-251 15 139 134 138
-252 35 136 135 134
-253 35 137 135 134
+251 15 138 134 139
+252 35 134 135 136
+253 35 134 135 137
 254 8 140 135 134
-255 35 137 135 136
+255 35 136 135 137
 256 8 140 135 136
 257 8 140 135 137
 258 13 135 136 141
 259 13 135 136 142
 260 13 135 136 143
-261 15 142 136 141
-262 15 143 136 141
-263 15 143 136 142
+261 15 141 136 142
+262 15 141 136 143
+263 15 142 136 143
 264 13 135 137 144
 265 13 135 137 145
 266 13 135 137 146
-267 15 145 137 144
-268 15 146 137 144
-269 15 146 137 145
+267 15 144 137 145
+268 15 144 137 146
+269 15 145 137 146
 270 20 130 147 148
 271 21 130 147 151
 272 22 151 147 148
@@ -16970,9 +16970,9 @@ Angles
 289 13 153 155 158
 290 13 153 155 159
 291 13 153 155 160
-292 15 159 155 158
-293 15 160 155 158
-294 15 160 155 159
+292 15 158 155 159
+293 15 158 155 160
+294 15 159 155 160
 295 51 162 161 149
 296 21 149 161 165
 297 52 162 161 165
@@ -16981,7 +16981,7 @@ Angles
 300 54 161 162 167
 301 55 163 162 166
 302 55 163 162 167
-303 56 167 162 166
+303 56 166 162 167
 304 57 162 163 164
 305 58 168 163 162
 306 11 168 163 164
@@ -17002,31 +17002,31 @@ Angles
 321 13 169 174 180
 322 14 175 174 179
 323 14 175 174 180
-324 15 180 174 179
-325 41 176 175 174
+324 15 179 174 180
+325 41 174 175 176
 326 14 174 175 181
 327 14 174 175 182
 328 14 176 175 181
 329 14 176 175 182
-330 15 182 175 181
-331 41 177 176 175
+330 15 181 175 182
+331 41 175 176 177
 332 14 175 176 183
 333 14 175 176 184
 334 14 177 176 183
 335 14 177 176 184
-336 15 184 176 183
+336 15 183 176 184
 337 42 176 177 178
 338 14 176 177 185
 339 14 176 177 186
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+4844 111 8986 8985 8987
+4845 111 8989 8988 8990
+4846 111 8992 8991 8993
+4847 111 8995 8994 8996
+4848 111 8998 8997 8999
+4849 111 9001 9000 9002
+4850 111 9004 9003 9005
+4851 111 9007 9006 9008
+4852 111 9010 9009 9011
+4853 111 9013 9012 9014
+4854 111 9016 9015 9017
+4855 111 9019 9018 9020
+4856 111 9022 9021 9023
+4857 111 9025 9024 9026
+4858 111 9028 9027 9029
+4859 111 9031 9030 9032
+4860 111 9034 9033 9035
+4861 111 9037 9036 9038
+4862 111 9040 9039 9041
+4863 111 9043 9042 9044
+4864 111 9046 9045 9047
+4865 111 9049 9048 9050
+4866 111 9052 9051 9053
+4867 111 9055 9054 9056
+4868 111 9058 9057 9059
+4869 111 9061 9060 9062
+4870 111 9064 9063 9065
+4871 111 9067 9066 9068
+4872 111 9070 9069 9071
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+4877 111 9085 9084 9086
+4878 111 9088 9087 9089
+4879 111 9091 9090 9092
+4880 111 9094 9093 9095
+4881 111 9097 9096 9098
+4882 111 9100 9099 9101
+4883 111 9103 9102 9104
+4884 111 9106 9105 9107
+4885 111 9109 9108 9110
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+4888 111 9118 9117 9119
+4889 111 9121 9120 9122
+4890 111 9124 9123 9125
+4891 111 9127 9126 9128
+4892 111 9130 9129 9131
+4893 111 9133 9132 9134
+4894 111 9136 9135 9137
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+4898 111 9148 9147 9149
+4899 111 9151 9150 9152
+4900 111 9154 9153 9155
+4901 111 9157 9156 9158
+4902 111 9160 9159 9161
+4903 111 9163 9162 9164
+4904 111 9166 9165 9167
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+4910 111 9184 9183 9185
+4911 111 9187 9186 9188
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+4913 111 9193 9192 9194
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+4919 111 9211 9210 9212
+4920 111 9214 9213 9215
+4921 111 9217 9216 9218
+4922 111 9220 9219 9221
+4923 111 9223 9222 9224
+4924 111 9226 9225 9227
+4925 111 9229 9228 9230
+4926 111 9232 9231 9233
+4927 111 9235 9234 9236
+4928 111 9238 9237 9239
+4929 111 9241 9240 9242
+4930 111 9244 9243 9245
+4931 111 9247 9246 9248
+4932 111 9250 9249 9251
+4933 111 9253 9252 9254
+4934 111 9256 9255 9257
+4935 111 9259 9258 9260
+4936 111 9262 9261 9263
+4937 111 9265 9264 9266
+4938 111 9268 9267 9269
+4939 111 9271 9270 9272
+4940 111 9274 9273 9275
+4941 111 9277 9276 9278
+4942 111 9280 9279 9281
+4943 111 9283 9282 9284
+4944 111 9286 9285 9287
+4945 111 9289 9288 9290
+4946 111 9292 9291 9293
+4947 111 9295 9294 9296
+4948 111 9298 9297 9299
+4949 111 9301 9300 9302
+4950 111 9304 9303 9305
+4951 111 9307 9306 9308
+4952 111 9310 9309 9311
+4953 111 9313 9312 9314
+4954 111 9316 9315 9317
+4955 111 9319 9318 9320
+4956 111 9322 9321 9323
+4957 111 9325 9324 9326
+4958 111 9328 9327 9329
+4959 111 9331 9330 9332
+4960 111 9334 9333 9335
+4961 111 9337 9336 9338
+4962 111 9340 9339 9341
+4963 111 9343 9342 9344
+4964 111 9346 9345 9347
+4965 111 9349 9348 9350
+4966 111 9352 9351 9353
+4967 111 9355 9354 9356
+4968 111 9358 9357 9359
+4969 111 9361 9360 9362
+4970 111 9364 9363 9365
+4971 111 9367 9366 9368
+4972 111 9370 9369 9371
+4973 111 9373 9372 9374
+4974 111 9376 9375 9377
+4975 111 9379 9378 9380
+4976 111 9382 9381 9383
+4977 111 9385 9384 9386
+4978 111 9388 9387 9389
+4979 111 9391 9390 9392
+4980 111 9394 9393 9395
+4981 111 9397 9396 9398
+4982 111 9400 9399 9401
+4983 111 9403 9402 9404
+4984 111 9406 9405 9407
+4985 111 9409 9408 9410
+4986 111 9412 9411 9413
+4987 111 9415 9414 9416
+4988 111 9418 9417 9419
+4989 111 9421 9420 9422
+4990 111 9424 9423 9425
+4991 111 9427 9426 9428
+4992 111 9430 9429 9431
+4993 111 9433 9432 9434
+4994 111 9436 9435 9437
+4995 111 9439 9438 9440
+4996 111 9442 9441 9443
+4997 111 9445 9444 9446
+4998 111 9448 9447 9449
+4999 111 9451 9450 9452
+5000 111 9454 9453 9455
+5001 111 9457 9456 9458
+5002 111 9460 9459 9461
+5003 111 9463 9462 9464
+5004 111 9466 9465 9467
+5005 111 9469 9468 9470
+5006 111 9472 9471 9473
+5007 111 9475 9474 9476
+5008 111 9478 9477 9479
+5009 111 9481 9480 9482
+5010 111 9484 9483 9485
+5011 111 9487 9486 9488
+5012 111 9490 9489 9491
+5013 111 9493 9492 9494
+5014 111 9496 9495 9497
+5015 111 9499 9498 9500
+5016 111 9502 9501 9503
+5017 111 9505 9504 9506
+5018 111 9508 9507 9509
+5019 111 9511 9510 9512
+5020 111 9514 9513 9515
+5021 111 9517 9516 9518
+5022 111 9520 9519 9521
+5023 111 9523 9522 9524
+5024 111 9526 9525 9527
+5025 111 9529 9528 9530
+5026 111 9532 9531 9533
+5027 111 9535 9534 9536
+5028 111 9538 9537 9539
+5029 111 9541 9540 9542
+5030 111 9544 9543 9545
+5031 111 9547 9546 9548
+5032 111 9550 9549 9551
+5033 111 9553 9552 9554
+5034 111 9556 9555 9557
+5035 111 9559 9558 9560
+5036 111 9562 9561 9563
+5037 111 9565 9564 9566
+5038 111 9568 9567 9569
+5039 111 9571 9570 9572
+5040 111 9574 9573 9575
+5041 111 9577 9576 9578
+5042 111 9580 9579 9581
+5043 111 9583 9582 9584
+5044 111 9586 9585 9587
+5045 111 9589 9588 9590
+5046 111 9592 9591 9593
+5047 111 9595 9594 9596
+5048 111 9598 9597 9599
+5049 111 9601 9600 9602
+5050 111 9604 9603 9605
+5051 111 9607 9606 9608
+5052 111 9610 9609 9611
+5053 111 9613 9612 9614
+5054 111 9616 9615 9617
+5055 111 9619 9618 9620
+5056 111 9622 9621 9623
+5057 111 9625 9624 9626
+5058 111 9628 9627 9629
+5059 111 9631 9630 9632
+5060 111 9634 9633 9635
+5061 111 9637 9636 9638
+5062 111 9640 9639 9641
+5063 111 9643 9642 9644
+5064 111 9646 9645 9647
+5065 111 9649 9648 9650
+5066 111 9652 9651 9653
+5067 111 9655 9654 9656
+5068 111 9658 9657 9659
+5069 111 9661 9660 9662
+5070 111 9664 9663 9665
+5071 111 9667 9666 9668
+5072 111 9670 9669 9671
+5073 111 9673 9672 9674
+5074 111 9676 9675 9677
+5075 111 9679 9678 9680
+5076 111 9682 9681 9683
+5077 111 9685 9684 9686
+5078 111 9688 9687 9689
+5079 111 9691 9690 9692
+5080 111 9694 9693 9695
+5081 111 9697 9696 9698
+5082 111 9700 9699 9701
+5083 111 9703 9702 9704
+5084 111 9706 9705 9707
+5085 111 9709 9708 9710
+5086 111 9712 9711 9713
+5087 111 9715 9714 9716
+5088 111 9718 9717 9719
+5089 111 9721 9720 9722
+5090 111 9724 9723 9725
+5091 111 9727 9726 9728
+5092 111 9730 9729 9731
+5093 111 9733 9732 9734
+5094 111 9736 9735 9737
 
 Dihedrals
 
diff --git a/examples/amoeba/data.water_box.amoeba b/examples/amoeba/data.water_box.amoeba
index 94b507f765..54cabb7a2f 100644
--- a/examples/amoeba/data.water_box.amoeba
+++ b/examples/amoeba/data.water_box.amoeba
@@ -1103,222 +1103,222 @@ Bonds
 
 Angles
 
-1 1 3 1 2
-2 1 6 4 5
-3 1 9 7 8
-4 1 12 10 11
-5 1 15 13 14
-6 1 18 16 17
-7 1 21 19 20
-8 1 24 22 23
-9 1 27 25 26
-10 1 30 28 29
-11 1 33 31 32
-12 1 36 34 35
-13 1 39 37 38
-14 1 42 40 41
-15 1 45 43 44
-16 1 48 46 47
-17 1 51 49 50
-18 1 54 52 53
-19 1 57 55 56
-20 1 60 58 59
-21 1 63 61 62
-22 1 66 64 65
-23 1 69 67 68
-24 1 72 70 71
-25 1 75 73 74
-26 1 78 76 77
-27 1 81 79 80
-28 1 84 82 83
-29 1 87 85 86
-30 1 90 88 89
-31 1 93 91 92
-32 1 96 94 95
-33 1 99 97 98
-34 1 102 100 101
-35 1 105 103 104
-36 1 108 106 107
-37 1 111 109 110
-38 1 114 112 113
-39 1 117 115 116
-40 1 120 118 119
-41 1 123 121 122
-42 1 126 124 125
-43 1 129 127 128
-44 1 132 130 131
-45 1 135 133 134
-46 1 138 136 137
-47 1 141 139 140
-48 1 144 142 143
-49 1 147 145 146
-50 1 150 148 149
-51 1 153 151 152
-52 1 156 154 155
-53 1 159 157 158
-54 1 162 160 161
-55 1 165 163 164
-56 1 168 166 167
-57 1 171 169 170
-58 1 174 172 173
-59 1 177 175 176
-60 1 180 178 179
-61 1 183 181 182
-62 1 186 184 185
-63 1 189 187 188
-64 1 192 190 191
-65 1 195 193 194
-66 1 198 196 197
-67 1 201 199 200
-68 1 204 202 203
-69 1 207 205 206
-70 1 210 208 209
-71 1 213 211 212
-72 1 216 214 215
-73 1 219 217 218
-74 1 222 220 221
-75 1 225 223 224
-76 1 228 226 227
-77 1 231 229 230
-78 1 234 232 233
-79 1 237 235 236
-80 1 240 238 239
-81 1 243 241 242
-82 1 246 244 245
-83 1 249 247 248
-84 1 252 250 251
-85 1 255 253 254
-86 1 258 256 257
-87 1 261 259 260
-88 1 264 262 263
-89 1 267 265 266
-90 1 270 268 269
-91 1 273 271 272
-92 1 276 274 275
-93 1 279 277 278
-94 1 282 280 281
-95 1 285 283 284
-96 1 288 286 287
-97 1 291 289 290
-98 1 294 292 293
-99 1 297 295 296
-100 1 300 298 299
-101 1 303 301 302
-102 1 306 304 305
-103 1 309 307 308
-104 1 312 310 311
-105 1 315 313 314
-106 1 318 316 317
-107 1 321 319 320
-108 1 324 322 323
-109 1 327 325 326
-110 1 330 328 329
-111 1 333 331 332
-112 1 336 334 335
-113 1 339 337 338
-114 1 342 340 341
-115 1 345 343 344
-116 1 348 346 347
-117 1 351 349 350
-118 1 354 352 353
-119 1 357 355 356
-120 1 360 358 359
-121 1 363 361 362
-122 1 366 364 365
-123 1 369 367 368
-124 1 372 370 371
-125 1 375 373 374
-126 1 378 376 377
-127 1 381 379 380
-128 1 384 382 383
-129 1 387 385 386
-130 1 390 388 389
-131 1 393 391 392
-132 1 396 394 395
-133 1 399 397 398
-134 1 402 400 401
-135 1 405 403 404
-136 1 408 406 407
-137 1 411 409 410
-138 1 414 412 413
-139 1 417 415 416
-140 1 420 418 419
-141 1 423 421 422
-142 1 426 424 425
-143 1 429 427 428
-144 1 432 430 431
-145 1 435 433 434
-146 1 438 436 437
-147 1 441 439 440
-148 1 444 442 443
-149 1 447 445 446
-150 1 450 448 449
-151 1 453 451 452
-152 1 456 454 455
-153 1 459 457 458
-154 1 462 460 461
-155 1 465 463 464
-156 1 468 466 467
-157 1 471 469 470
-158 1 474 472 473
-159 1 477 475 476
-160 1 480 478 479
-161 1 483 481 482
-162 1 486 484 485
-163 1 489 487 488
-164 1 492 490 491
-165 1 495 493 494
-166 1 498 496 497
-167 1 501 499 500
-168 1 504 502 503
-169 1 507 505 506
-170 1 510 508 509
-171 1 513 511 512
-172 1 516 514 515
-173 1 519 517 518
-174 1 522 520 521
-175 1 525 523 524
-176 1 528 526 527
-177 1 531 529 530
-178 1 534 532 533
-179 1 537 535 536
-180 1 540 538 539
-181 1 543 541 542
-182 1 546 544 545
-183 1 549 547 548
-184 1 552 550 551
-185 1 555 553 554
-186 1 558 556 557
-187 1 561 559 560
-188 1 564 562 563
-189 1 567 565 566
-190 1 570 568 569
-191 1 573 571 572
-192 1 576 574 575
-193 1 579 577 578
-194 1 582 580 581
-195 1 585 583 584
-196 1 588 586 587
-197 1 591 589 590
-198 1 594 592 593
-199 1 597 595 596
-200 1 600 598 599
-201 1 603 601 602
-202 1 606 604 605
-203 1 609 607 608
-204 1 612 610 611
-205 1 615 613 614
-206 1 618 616 617
-207 1 621 619 620
-208 1 624 622 623
-209 1 627 625 626
-210 1 630 628 629
-211 1 633 631 632
-212 1 636 634 635
-213 1 639 637 638
-214 1 642 640 641
-215 1 645 643 644
-216 1 648 646 647
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
+7 1 20 19 21
+8 1 23 22 24
+9 1 26 25 27
+10 1 29 28 30
+11 1 32 31 33
+12 1 35 34 36
+13 1 38 37 39
+14 1 41 40 42
+15 1 44 43 45
+16 1 47 46 48
+17 1 50 49 51
+18 1 53 52 54
+19 1 56 55 57
+20 1 59 58 60
+21 1 62 61 63
+22 1 65 64 66
+23 1 68 67 69
+24 1 71 70 72
+25 1 74 73 75
+26 1 77 76 78
+27 1 80 79 81
+28 1 83 82 84
+29 1 86 85 87
+30 1 89 88 90
+31 1 92 91 93
+32 1 95 94 96
+33 1 98 97 99
+34 1 101 100 102
+35 1 104 103 105
+36 1 107 106 108
+37 1 110 109 111
+38 1 113 112 114
+39 1 116 115 117
+40 1 119 118 120
+41 1 122 121 123
+42 1 125 124 126
+43 1 128 127 129
+44 1 131 130 132
+45 1 134 133 135
+46 1 137 136 138
+47 1 140 139 141
+48 1 143 142 144
+49 1 146 145 147
+50 1 149 148 150
+51 1 152 151 153
+52 1 155 154 156
+53 1 158 157 159
+54 1 161 160 162
+55 1 164 163 165
+56 1 167 166 168
+57 1 170 169 171
+58 1 173 172 174
+59 1 176 175 177
+60 1 179 178 180
+61 1 182 181 183
+62 1 185 184 186
+63 1 188 187 189
+64 1 191 190 192
+65 1 194 193 195
+66 1 197 196 198
+67 1 200 199 201
+68 1 203 202 204
+69 1 206 205 207
+70 1 209 208 210
+71 1 212 211 213
+72 1 215 214 216
+73 1 218 217 219
+74 1 221 220 222
+75 1 224 223 225
+76 1 227 226 228
+77 1 230 229 231
+78 1 233 232 234
+79 1 236 235 237
+80 1 239 238 240
+81 1 242 241 243
+82 1 245 244 246
+83 1 248 247 249
+84 1 251 250 252
+85 1 254 253 255
+86 1 257 256 258
+87 1 260 259 261
+88 1 263 262 264
+89 1 266 265 267
+90 1 269 268 270
+91 1 272 271 273
+92 1 275 274 276
+93 1 278 277 279
+94 1 281 280 282
+95 1 284 283 285
+96 1 287 286 288
+97 1 290 289 291
+98 1 293 292 294
+99 1 296 295 297
+100 1 299 298 300
+101 1 302 301 303
+102 1 305 304 306
+103 1 308 307 309
+104 1 311 310 312
+105 1 314 313 315
+106 1 317 316 318
+107 1 320 319 321
+108 1 323 322 324
+109 1 326 325 327
+110 1 329 328 330
+111 1 332 331 333
+112 1 335 334 336
+113 1 338 337 339
+114 1 341 340 342
+115 1 344 343 345
+116 1 347 346 348
+117 1 350 349 351
+118 1 353 352 354
+119 1 356 355 357
+120 1 359 358 360
+121 1 362 361 363
+122 1 365 364 366
+123 1 368 367 369
+124 1 371 370 372
+125 1 374 373 375
+126 1 377 376 378
+127 1 380 379 381
+128 1 383 382 384
+129 1 386 385 387
+130 1 389 388 390
+131 1 392 391 393
+132 1 395 394 396
+133 1 398 397 399
+134 1 401 400 402
+135 1 404 403 405
+136 1 407 406 408
+137 1 410 409 411
+138 1 413 412 414
+139 1 416 415 417
+140 1 419 418 420
+141 1 422 421 423
+142 1 425 424 426
+143 1 428 427 429
+144 1 431 430 432
+145 1 434 433 435
+146 1 437 436 438
+147 1 440 439 441
+148 1 443 442 444
+149 1 446 445 447
+150 1 449 448 450
+151 1 452 451 453
+152 1 455 454 456
+153 1 458 457 459
+154 1 461 460 462
+155 1 464 463 465
+156 1 467 466 468
+157 1 470 469 471
+158 1 473 472 474
+159 1 476 475 477
+160 1 479 478 480
+161 1 482 481 483
+162 1 485 484 486
+163 1 488 487 489
+164 1 491 490 492
+165 1 494 493 495
+166 1 497 496 498
+167 1 500 499 501
+168 1 503 502 504
+169 1 506 505 507
+170 1 509 508 510
+171 1 512 511 513
+172 1 515 514 516
+173 1 518 517 519
+174 1 521 520 522
+175 1 524 523 525
+176 1 527 526 528
+177 1 530 529 531
+178 1 533 532 534
+179 1 536 535 537
+180 1 539 538 540
+181 1 542 541 543
+182 1 545 544 546
+183 1 548 547 549
+184 1 551 550 552
+185 1 554 553 555
+186 1 557 556 558
+187 1 560 559 561
+188 1 563 562 564
+189 1 566 565 567
+190 1 569 568 570
+191 1 572 571 573
+192 1 575 574 576
+193 1 578 577 579
+194 1 581 580 582
+195 1 584 583 585
+196 1 587 586 588
+197 1 590 589 591
+198 1 593 592 594
+199 1 596 595 597
+200 1 599 598 600
+201 1 602 601 603
+202 1 605 604 606
+203 1 608 607 609
+204 1 611 610 612
+205 1 614 613 615
+206 1 617 616 618
+207 1 620 619 621
+208 1 623 622 624
+209 1 626 625 627
+210 1 629 628 630
+211 1 632 631 633
+212 1 635 634 636
+213 1 638 637 639
+214 1 641 640 642
+215 1 644 643 645
+216 1 647 646 648
 
 Bond Coeffs
 
diff --git a/examples/amoeba/data.water_box.hippo b/examples/amoeba/data.water_box.hippo
index d2e38989be..8c6511ea5f 100644
--- a/examples/amoeba/data.water_box.hippo
+++ b/examples/amoeba/data.water_box.hippo
@@ -1103,222 +1103,222 @@ Bonds
 
 Angles
 
-1 1 3 1 2
-2 1 6 4 5
-3 1 9 7 8
-4 1 12 10 11
-5 1 15 13 14
-6 1 18 16 17
-7 1 21 19 20
-8 1 24 22 23
-9 1 27 25 26
-10 1 30 28 29
-11 1 33 31 32
-12 1 36 34 35
-13 1 39 37 38
-14 1 42 40 41
-15 1 45 43 44
-16 1 48 46 47
-17 1 51 49 50
-18 1 54 52 53
-19 1 57 55 56
-20 1 60 58 59
-21 1 63 61 62
-22 1 66 64 65
-23 1 69 67 68
-24 1 72 70 71
-25 1 75 73 74
-26 1 78 76 77
-27 1 81 79 80
-28 1 84 82 83
-29 1 87 85 86
-30 1 90 88 89
-31 1 93 91 92
-32 1 96 94 95
-33 1 99 97 98
-34 1 102 100 101
-35 1 105 103 104
-36 1 108 106 107
-37 1 111 109 110
-38 1 114 112 113
-39 1 117 115 116
-40 1 120 118 119
-41 1 123 121 122
-42 1 126 124 125
-43 1 129 127 128
-44 1 132 130 131
-45 1 135 133 134
-46 1 138 136 137
-47 1 141 139 140
-48 1 144 142 143
-49 1 147 145 146
-50 1 150 148 149
-51 1 153 151 152
-52 1 156 154 155
-53 1 159 157 158
-54 1 162 160 161
-55 1 165 163 164
-56 1 168 166 167
-57 1 171 169 170
-58 1 174 172 173
-59 1 177 175 176
-60 1 180 178 179
-61 1 183 181 182
-62 1 186 184 185
-63 1 189 187 188
-64 1 192 190 191
-65 1 195 193 194
-66 1 198 196 197
-67 1 201 199 200
-68 1 204 202 203
-69 1 207 205 206
-70 1 210 208 209
-71 1 213 211 212
-72 1 216 214 215
-73 1 219 217 218
-74 1 222 220 221
-75 1 225 223 224
-76 1 228 226 227
-77 1 231 229 230
-78 1 234 232 233
-79 1 237 235 236
-80 1 240 238 239
-81 1 243 241 242
-82 1 246 244 245
-83 1 249 247 248
-84 1 252 250 251
-85 1 255 253 254
-86 1 258 256 257
-87 1 261 259 260
-88 1 264 262 263
-89 1 267 265 266
-90 1 270 268 269
-91 1 273 271 272
-92 1 276 274 275
-93 1 279 277 278
-94 1 282 280 281
-95 1 285 283 284
-96 1 288 286 287
-97 1 291 289 290
-98 1 294 292 293
-99 1 297 295 296
-100 1 300 298 299
-101 1 303 301 302
-102 1 306 304 305
-103 1 309 307 308
-104 1 312 310 311
-105 1 315 313 314
-106 1 318 316 317
-107 1 321 319 320
-108 1 324 322 323
-109 1 327 325 326
-110 1 330 328 329
-111 1 333 331 332
-112 1 336 334 335
-113 1 339 337 338
-114 1 342 340 341
-115 1 345 343 344
-116 1 348 346 347
-117 1 351 349 350
-118 1 354 352 353
-119 1 357 355 356
-120 1 360 358 359
-121 1 363 361 362
-122 1 366 364 365
-123 1 369 367 368
-124 1 372 370 371
-125 1 375 373 374
-126 1 378 376 377
-127 1 381 379 380
-128 1 384 382 383
-129 1 387 385 386
-130 1 390 388 389
-131 1 393 391 392
-132 1 396 394 395
-133 1 399 397 398
-134 1 402 400 401
-135 1 405 403 404
-136 1 408 406 407
-137 1 411 409 410
-138 1 414 412 413
-139 1 417 415 416
-140 1 420 418 419
-141 1 423 421 422
-142 1 426 424 425
-143 1 429 427 428
-144 1 432 430 431
-145 1 435 433 434
-146 1 438 436 437
-147 1 441 439 440
-148 1 444 442 443
-149 1 447 445 446
-150 1 450 448 449
-151 1 453 451 452
-152 1 456 454 455
-153 1 459 457 458
-154 1 462 460 461
-155 1 465 463 464
-156 1 468 466 467
-157 1 471 469 470
-158 1 474 472 473
-159 1 477 475 476
-160 1 480 478 479
-161 1 483 481 482
-162 1 486 484 485
-163 1 489 487 488
-164 1 492 490 491
-165 1 495 493 494
-166 1 498 496 497
-167 1 501 499 500
-168 1 504 502 503
-169 1 507 505 506
-170 1 510 508 509
-171 1 513 511 512
-172 1 516 514 515
-173 1 519 517 518
-174 1 522 520 521
-175 1 525 523 524
-176 1 528 526 527
-177 1 531 529 530
-178 1 534 532 533
-179 1 537 535 536
-180 1 540 538 539
-181 1 543 541 542
-182 1 546 544 545
-183 1 549 547 548
-184 1 552 550 551
-185 1 555 553 554
-186 1 558 556 557
-187 1 561 559 560
-188 1 564 562 563
-189 1 567 565 566
-190 1 570 568 569
-191 1 573 571 572
-192 1 576 574 575
-193 1 579 577 578
-194 1 582 580 581
-195 1 585 583 584
-196 1 588 586 587
-197 1 591 589 590
-198 1 594 592 593
-199 1 597 595 596
-200 1 600 598 599
-201 1 603 601 602
-202 1 606 604 605
-203 1 609 607 608
-204 1 612 610 611
-205 1 615 613 614
-206 1 618 616 617
-207 1 621 619 620
-208 1 624 622 623
-209 1 627 625 626
-210 1 630 628 629
-211 1 633 631 632
-212 1 636 634 635
-213 1 639 637 638
-214 1 642 640 641
-215 1 645 643 644
-216 1 648 646 647
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
+7 1 20 19 21
+8 1 23 22 24
+9 1 26 25 27
+10 1 29 28 30
+11 1 32 31 33
+12 1 35 34 36
+13 1 38 37 39
+14 1 41 40 42
+15 1 44 43 45
+16 1 47 46 48
+17 1 50 49 51
+18 1 53 52 54
+19 1 56 55 57
+20 1 59 58 60
+21 1 62 61 63
+22 1 65 64 66
+23 1 68 67 69
+24 1 71 70 72
+25 1 74 73 75
+26 1 77 76 78
+27 1 80 79 81
+28 1 83 82 84
+29 1 86 85 87
+30 1 89 88 90
+31 1 92 91 93
+32 1 95 94 96
+33 1 98 97 99
+34 1 101 100 102
+35 1 104 103 105
+36 1 107 106 108
+37 1 110 109 111
+38 1 113 112 114
+39 1 116 115 117
+40 1 119 118 120
+41 1 122 121 123
+42 1 125 124 126
+43 1 128 127 129
+44 1 131 130 132
+45 1 134 133 135
+46 1 137 136 138
+47 1 140 139 141
+48 1 143 142 144
+49 1 146 145 147
+50 1 149 148 150
+51 1 152 151 153
+52 1 155 154 156
+53 1 158 157 159
+54 1 161 160 162
+55 1 164 163 165
+56 1 167 166 168
+57 1 170 169 171
+58 1 173 172 174
+59 1 176 175 177
+60 1 179 178 180
+61 1 182 181 183
+62 1 185 184 186
+63 1 188 187 189
+64 1 191 190 192
+65 1 194 193 195
+66 1 197 196 198
+67 1 200 199 201
+68 1 203 202 204
+69 1 206 205 207
+70 1 209 208 210
+71 1 212 211 213
+72 1 215 214 216
+73 1 218 217 219
+74 1 221 220 222
+75 1 224 223 225
+76 1 227 226 228
+77 1 230 229 231
+78 1 233 232 234
+79 1 236 235 237
+80 1 239 238 240
+81 1 242 241 243
+82 1 245 244 246
+83 1 248 247 249
+84 1 251 250 252
+85 1 254 253 255
+86 1 257 256 258
+87 1 260 259 261
+88 1 263 262 264
+89 1 266 265 267
+90 1 269 268 270
+91 1 272 271 273
+92 1 275 274 276
+93 1 278 277 279
+94 1 281 280 282
+95 1 284 283 285
+96 1 287 286 288
+97 1 290 289 291
+98 1 293 292 294
+99 1 296 295 297
+100 1 299 298 300
+101 1 302 301 303
+102 1 305 304 306
+103 1 308 307 309
+104 1 311 310 312
+105 1 314 313 315
+106 1 317 316 318
+107 1 320 319 321
+108 1 323 322 324
+109 1 326 325 327
+110 1 329 328 330
+111 1 332 331 333
+112 1 335 334 336
+113 1 338 337 339
+114 1 341 340 342
+115 1 344 343 345
+116 1 347 346 348
+117 1 350 349 351
+118 1 353 352 354
+119 1 356 355 357
+120 1 359 358 360
+121 1 362 361 363
+122 1 365 364 366
+123 1 368 367 369
+124 1 371 370 372
+125 1 374 373 375
+126 1 377 376 378
+127 1 380 379 381
+128 1 383 382 384
+129 1 386 385 387
+130 1 389 388 390
+131 1 392 391 393
+132 1 395 394 396
+133 1 398 397 399
+134 1 401 400 402
+135 1 404 403 405
+136 1 407 406 408
+137 1 410 409 411
+138 1 413 412 414
+139 1 416 415 417
+140 1 419 418 420
+141 1 422 421 423
+142 1 425 424 426
+143 1 428 427 429
+144 1 431 430 432
+145 1 434 433 435
+146 1 437 436 438
+147 1 440 439 441
+148 1 443 442 444
+149 1 446 445 447
+150 1 449 448 450
+151 1 452 451 453
+152 1 455 454 456
+153 1 458 457 459
+154 1 461 460 462
+155 1 464 463 465
+156 1 467 466 468
+157 1 470 469 471
+158 1 473 472 474
+159 1 476 475 477
+160 1 479 478 480
+161 1 482 481 483
+162 1 485 484 486
+163 1 488 487 489
+164 1 491 490 492
+165 1 494 493 495
+166 1 497 496 498
+167 1 500 499 501
+168 1 503 502 504
+169 1 506 505 507
+170 1 509 508 510
+171 1 512 511 513
+172 1 515 514 516
+173 1 518 517 519
+174 1 521 520 522
+175 1 524 523 525
+176 1 527 526 528
+177 1 530 529 531
+178 1 533 532 534
+179 1 536 535 537
+180 1 539 538 540
+181 1 542 541 543
+182 1 545 544 546
+183 1 548 547 549
+184 1 551 550 552
+185 1 554 553 555
+186 1 557 556 558
+187 1 560 559 561
+188 1 563 562 564
+189 1 566 565 567
+190 1 569 568 570
+191 1 572 571 573
+192 1 575 574 576
+193 1 578 577 579
+194 1 581 580 582
+195 1 584 583 585
+196 1 587 586 588
+197 1 590 589 591
+198 1 593 592 594
+199 1 596 595 597
+200 1 599 598 600
+201 1 602 601 603
+202 1 605 604 606
+203 1 608 607 609
+204 1 611 610 612
+205 1 614 613 615
+206 1 617 616 618
+207 1 620 619 621
+208 1 623 622 624
+209 1 626 625 627
+210 1 629 628 630
+211 1 632 631 633
+212 1 635 634 636
+213 1 638 637 639
+214 1 641 640 642
+215 1 644 643 645
+216 1 647 646 648
 
 Bond Coeffs
 
diff --git a/examples/amoeba/data.water_dimer.amoeba b/examples/amoeba/data.water_dimer.amoeba
index cb853e35df..09c8aea3b3 100644
--- a/examples/amoeba/data.water_dimer.amoeba
+++ b/examples/amoeba/data.water_dimer.amoeba
@@ -33,8 +33,8 @@ Bonds
 
 Angles
 
-1 1 3 1 2
-2 1 6 4 5
+1 1 2 1 3
+2 1 5 4 6
 
 Bond Coeffs
 
diff --git a/examples/amoeba/data.water_dimer.hippo b/examples/amoeba/data.water_dimer.hippo
index 5cdd388a09..0264e7d8b0 100644
--- a/examples/amoeba/data.water_dimer.hippo
+++ b/examples/amoeba/data.water_dimer.hippo
@@ -33,8 +33,8 @@ Bonds
 
 Angles
 
-1 1 3 1 2
-2 1 6 4 5
+1 1 2 1 3
+2 1 5 4 6
 
 Bond Coeffs
 
diff --git a/examples/amoeba/data.water_hexamer.amoeba b/examples/amoeba/data.water_hexamer.amoeba
index 9197df6ccd..af84237336 100644
--- a/examples/amoeba/data.water_hexamer.amoeba
+++ b/examples/amoeba/data.water_hexamer.amoeba
@@ -53,12 +53,12 @@ Bonds
 
 Angles
 
-1 1 3 1 2
-2 1 6 4 5
-3 1 9 7 8
-4 1 12 10 11
-5 1 15 13 14
-6 1 18 16 17
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
 
 Bond Coeffs
 
diff --git a/examples/amoeba/data.water_hexamer.hippo b/examples/amoeba/data.water_hexamer.hippo
index a987f8cdb6..e44f2ca5f9 100644
--- a/examples/amoeba/data.water_hexamer.hippo
+++ b/examples/amoeba/data.water_hexamer.hippo
@@ -53,12 +53,12 @@ Bonds
 
 Angles
 
-1 1 3 1 2
-2 1 6 4 5
-3 1 9 7 8
-4 1 12 10 11
-5 1 15 13 14
-6 1 18 16 17
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
 
 Bond Coeffs
 
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 3a37784f9d..c15a684d95 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-#run             0
+run             0
 
 # dynamics
 
-thermo          1
-fix             1 all nve
-run             100
+#thermo          1
+#fix             1 all nve
+#run             100
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 8e1d9a8e70..df2f961b56 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-#run             0
+run             0
 
 # dynamics
 
-thermo          1
-fix             1 all nve
-run             100
+#thermo          1
+#fix             1 all nve
+#run             100
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index bc742f3089..eb16206f45 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-#run             0
+run             0
 
 # dynamics
 
-thermo          1
-fix             1 all nve
-run             100
+#thermo          1
+#fix             1 all nve
+#run             100
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index bb5cf9e910..1287a1f527 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-#run             0
+run             0
 
 # dynamics
 
-thermo          1
-fix             1 all nve
-run             100
+#thermo          1
+#fix             1 all nve
+#run             100

From 82e5b46361b813a20e0336167852a1597307502e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 11 Apr 2022 13:46:29 -0600
Subject: [PATCH 108/585] fix bug with xyz multipole axes

---
 src/AMOEBA/amoeba_utils.cpp | 177 +++++++++---------------------------
 src/AMOEBA/pair_amoeba.h    |   1 -
 2 files changed, 41 insertions(+), 137 deletions(-)

diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 0550e20bfb..e5831f9348 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -30,9 +30,11 @@ enum{NOFRAME,ZONLY,ZTHENX,BISECTOR,ZBISECT,THREEFOLD};
 
 /* ----------------------------------------------------------------------
    kmpole performs one-time assignment of
-   xaxis,yaxis,zaxis multipole neighbors to each owned atom
-   sets polaxe and pole[13] multipole for each owned atom
-   NOTE: doesn't always do this identically to Tinker b/c atom order matters
+     xaxis,yaxis,zaxis multipole neighbors to each owned atom
+     any of the values can be 0 if not used
+     yaxis can later be negative due to chkpole()
+   also sets polaxe and pole[13] multipole for each owned atom
+   NOTE: may not always do this identically to Tinker b/c atom order matters
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::kmpole()
@@ -65,14 +67,13 @@ void PairAmoeba::kmpole()
   for (i = 0; i < nlocal; i++) {
     itype = amtype[i];
     nframe = nmultiframe[itype];
+
+    // flag is used to prevent matching multiple times
+    // only first match is used
+
     flag = 0;
 
-    // DEBUG START
-    // create a sorted version of bond/angle neighs in special[][]
-
-    //printf("BTAGS %d:",atom->tag[i]);
-    //for (j = 0; j < nspecial[i][0]; j++) printf(" %d",special[i][j]);
-    //printf("\n");
+    // create a sorted version of bond/angle neighs from special[][]
 
     for (j = 0; j < nspecial[i][0]; j++)
       bondneigh[j] = special[i][j];
@@ -88,14 +89,6 @@ void PairAmoeba::kmpole()
       }
     }
 
-    //printf("     %d:",atom->tag[i]);
-    //for (j = 0; j < nspecial[i][0]; j++) printf(" %d",bondneigh[j]);
-    //printf("\n");
-
-    //printf("ATAGS %d:",atom->tag[i]);
-    //for (j = nspecial[i][0]; j < nspecial[i][1]; j++) printf(" %d",special[i][j]);
-    //printf("\n");
-
     for (j = nspecial[i][0]; j < nspecial[i][1]; j++)
       angleneigh[j] = special[i][j];
     for (m = nspecial[i][0]; m < nspecial[i][1]; m++) {
@@ -110,12 +103,6 @@ void PairAmoeba::kmpole()
       }
     }
 
-    //printf("     %d:",atom->tag[i]);
-    //for (j = nspecial[i][0]; j < nspecial[i][1]; j++) printf(" %d",angleneigh[j]);
-    //printf("\n");
-
-    // DEBUG STOP
-
     // assign xyz axis and fpole via only 1-2 connected atoms
 
     for (iframe = 0; iframe < nframe; iframe++) {
@@ -123,7 +110,6 @@ void PairAmoeba::kmpole()
       ytype = ypole[itype][iframe];
       ztype = zpole[itype][iframe];
       for (j12 = 0; j12 < nspecial[i][0]; j12++) {
-	//jneigh = special[i][j12];
         jneigh = bondneigh[j12];
 	j = atom->map(jneigh);
 	if (j < 0) 
@@ -132,15 +118,13 @@ void PairAmoeba::kmpole()
 	if (jtype == ztype) {
 	  for (k12 = 0; k12 < nspecial[i][0]; k12++) {
 	    if (k12 == j12) continue;
-	    //kneigh = special[i][k12];
             kneigh = bondneigh[k12];
 	    k = atom->map(kneigh);
 	    if (k < 0) 
               error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
 	    ktype = amtype[k];
 	    if (ktype == xtype) {
-	      if (ytype == 0 && !flag) {  // only match first time
-		//if (ytype == 0) {
+	      if (ytype == 0 && !flag) {
 		flag = 1;
 		zaxis[i] = jneigh;
 		xaxis[i] = kneigh;
@@ -148,22 +132,15 @@ void PairAmoeba::kmpole()
 		polaxe[i] = mpaxis[itype][iframe];
 		for (j = 0; j < 13; j++)
 		  pole[i][j] = fpole[itype][iframe][j];
-		//if (nframe > 1)
-		//printf("KMPOLEA: id %d itype %d iframe %d nframe %d "
-		//	 "xyzaxis %d %d %d\n",
-		//	 atom->tag[i],itype,iframe+1,nframe,
-		//	 xaxis[i],yaxis[i],zaxis[i]);
 	      } else {
 		for (m12 = 0; m12 < nspecial[i][0]; m12++) {
 		  if (m12 == j12 || m12 == k12) continue;
-		  //mneigh = special[i][m12];
                   mneigh = bondneigh[m12];
 		  m = atom->map(mneigh);
 		  if (m < 0)
 		    error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
 		  mtype = amtype[m];
 		  if (mtype == ytype && !flag) {
-		    //if (mtype == ytype) {
 		    flag = 1;
 		    zaxis[i] = jneigh;
 		    xaxis[i] = kneigh;
@@ -171,11 +148,6 @@ void PairAmoeba::kmpole()
 		    polaxe[i] = mpaxis[itype][iframe];
 		    for (j = 0; j < 13; j++)
 		      pole[i][j] = fpole[itype][iframe][j];
-		    //if (nframe > 1)
-		    //printf("KMPOLEB: id %d itype %d iframe %d nframe %d "
-		    //	     "xyzaxis %d %d %d\n",
-		    //	     atom->tag[i],itype,iframe+1,nframe,
-		    //	     xaxis[i],yaxis[i],zaxis[i]);
 		  }
 		}
 	      }
@@ -185,9 +157,6 @@ void PairAmoeba::kmpole()
       }
     }
 
-    //if (atom->tag[i] == 68) printf("FLAG 68 %d: %d %d %d\n",
-    //				   flag,xaxis[i],yaxis[i],zaxis[i]);
-    
     if (flag) continue;
 
     // assign xyz axis via 1-2 and 1-3 connected atoms
@@ -197,14 +166,12 @@ void PairAmoeba::kmpole()
       ytype = ypole[itype][iframe];
       ztype = zpole[itype][iframe];
       for (j12 = 0; j12 < nspecial[i][0]; j12++) {
-	//jneigh = special[i][j12];
         jneigh = bondneigh[j12];
 	j = atom->map(jneigh);
 	if (j < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
 	jtype = amtype[j];
 	if (jtype == ztype) {
 	  for (k13 = nspecial[i][0]; k13 < nspecial[i][1]; k13++) {
-	    //kneigh = special[i][k13];
             kneigh = angleneigh[k13];
 	    k = atom->map(kneigh);
 	    if (k < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
@@ -216,7 +183,6 @@ void PairAmoeba::kmpole()
 	    
 	    if (ktype == xtype) {
 	      if (ytype == 0 && !flag) {
-		//if (ytype == 0) {
 		flag = 1;
 		zaxis[i] = jneigh;
 		xaxis[i] = kneigh;
@@ -224,15 +190,9 @@ void PairAmoeba::kmpole()
 		polaxe[i] = mpaxis[itype][iframe];
 		for (j = 0; j < 13; j++)
 		  pole[i][j] = fpole[itype][iframe][j];
-		//if (nframe > 1)
-		// printf("KMPOLEC: id %d itype %d iframe %d nframe %d "
-		//	 "xyzaxis %d %d %d\n",
-		//	 atom->tag[i],itype,iframe+1,nframe,
-		//	 xaxis[i],yaxis[i],zaxis[i]);
 	      } else {
 		for (m13 = nspecial[i][0]; m13 < nspecial[i][1]; m13++) {
 		  if (m13 == k13) continue;
-		  //mneigh = special[i][m13];
                   mneigh = angleneigh[m13];
 		  m = atom->map(mneigh);
 		  if (m < 0)
@@ -243,7 +203,6 @@ void PairAmoeba::kmpole()
 		    if (special[m][m12] == jneigh) path = true;
 		  if (!path) continue;
 		  if (mtype == ytype && !flag) {
-		    //if (mtype == ytype) {
 		    flag = 1;
 		    zaxis[i] = jneigh;
 		    xaxis[i] = kneigh;
@@ -251,11 +210,6 @@ void PairAmoeba::kmpole()
 		    polaxe[i] = mpaxis[itype][iframe];
 		    for (j = 0; j < 13; j++)
 		      pole[i][j] = fpole[itype][iframe][j];
-		    //if (nframe > 1)
-		    //printf("KMPOLED: id %d itype %d iframe %d nframe %d "
-		    //	     "xyzaxis %d %d %d\n",
-		    //	     atom->tag[i],itype,iframe+1,nframe,
-		    //	     xaxis[i],yaxis[i],zaxis[i]);
 		  }
 		}
 	      }
@@ -274,25 +228,18 @@ void PairAmoeba::kmpole()
       ytype = ypole[itype][iframe];
       ztype = zpole[itype][iframe];
       for (j12 = 0; j12 < nspecial[i][0]; j12++) {
-	//jneigh = special[i][j12];
         jneigh = bondneigh[j12];
 	j = atom->map(jneigh);
 	if (j < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
 	jtype = amtype[j];
 	if (jtype == ztype) {
 	  if (xtype == 0 && !flag) {
-	    //if (xtype == 0) {
 	    flag = 1;
 	    zaxis[i] = jtype;
 	    xaxis[i] = yaxis[i] = 0;
 	    polaxe[i] = mpaxis[itype][iframe];
 	    for (j = 0; j < 13; j++)
 	      pole[i][j] = fpole[itype][iframe][j];
-	    //if (nframe > 1)
-	    //printf("KMPOLEE: id %d itype %d iframe %d nframe %d "
-	    //	     "xyzaxis %d %d %d\n",
-	    //	     atom->tag[i],itype,iframe+1,nframe,
-	    //	     xaxis[i],yaxis[i],zaxis[i]);
 	  }
 	}
       }
@@ -307,17 +254,11 @@ void PairAmoeba::kmpole()
       ytype = ypole[itype][iframe];
       ztype = zpole[itype][iframe];
       if (ztype == 0 && !flag) {
-	//if (ztype == 0) {
 	flag = 1;
 	zaxis[i] = xaxis[i] = yaxis[i] = 0;
 	polaxe[i] = mpaxis[itype][iframe];
 	for (j = 0; j < 13; j++)
 	  pole[i][j] = fpole[itype][iframe][j];
-	//if (nframe > 1)
-	//printf("KMPOLEF: id %d itype %d iframe %d nframe %d "
-	//	 "xyzaxis %d %d %d\n",
-	//	 atom->tag[i],itype,iframe+1,nframe,
-	//	 xaxis[i],yaxis[i],zaxis[i]);
       }
     }
 
@@ -328,19 +269,6 @@ void PairAmoeba::kmpole()
     nmissing++;
   }
 
-  // DEBUG
-
-  /*
-  for (i = 0; i < nlocal; i++)
-    if (atom->tag[i] == 68)
-    printf("KMPOLE %d %d: %g %g %g %g: %g %g %g %g: %g %g %g %g: %g\n",
-	   i,atom->tag[i],
-	   pole[i][0],pole[i][1],pole[i][2],pole[i][3],
-	   pole[i][4],pole[i][5],pole[i][6],pole[i][7],
-	   pole[i][8],pole[i][9],pole[i][10],pole[i][11],
-	   pole[i][12]);
-  */
-  
   // error check on missing settings
 
   int nmissing_all;
@@ -412,18 +340,6 @@ void PairAmoeba::chkpole(int i)
     pole[i][9] = -pole[i][9];
     pole[i][11] = -pole[i][11];
   }
-
-  // DEBUG
-
-  /*
-  if (atom->tag[i] == 68)
-  printf("CHKPOLE %d %d: %g %g %g %g: %g %g %g %g: %g %g %g %g: %g\n",
-	 i,atom->tag[i],
-	 pole[i][0],pole[i][1],pole[i][2],pole[i][3],
-	 pole[i][4],pole[i][5],pole[i][6],pole[i][7],
-	 pole[i][8],pole[i][9],pole[i][10],pole[i][11],
-	 pole[i][12]);
-  */
 }
 
 /* ----------------------------------------------------------------------
@@ -634,17 +550,6 @@ void PairAmoeba::rotmat(int i)
   rotate[1][0] = rotate[0][2]*rotate[2][1] - rotate[0][1]*rotate[2][2];
   rotate[1][1] = rotate[0][0]*rotate[2][2] - rotate[0][2]*rotate[2][0];
   rotate[1][2] = rotate[0][1]*rotate[2][0] - rotate[0][0]*rotate[2][1];
-
-  // DEBUG
-
-  /*
-  if (atom->tag[i] == 68)
-  printf("ROTMAT %d %d: %d: %d %d %d: %d %d %d: %g %g %g: %g %g %g: %g %g %g\n",
-	 i,atom->tag[i],polaxe[i],ix,iy,iz,atom->tag[ix],atom->tag[iy],atom->tag[iz],
-	 rotate[0][0],rotate[0][1],rotate[0][2],
-	 rotate[1][0],rotate[1][1],rotate[1][2],
-	 rotate[2][0],rotate[2][1],rotate[2][2]);
-  */
 }
 
 /* ----------------------------------------------------------------------
@@ -762,10 +667,6 @@ void PairAmoeba::add_onefive_neighbors()
       j &= NEIGHMASK;
       jtag = tag[j];
 
-      //if (atom->tag[i] == 1 && which)
-      // 	printf("ONEFIVE tags %d %d ij %d %d which %d jlist %d\n",
-      // 	       atom->tag[i],atom->tag[j],i,j,which,jlist[jj]);
-      
       if (!which) {
 	for (k = 0; k < n15; k++) {
 	  if (list15[k] == jtag) {
@@ -777,10 +678,6 @@ void PairAmoeba::add_onefive_neighbors()
 
       if (which) jlist[jj] = j ^ (which << SBBITS15);
       int newwhich = sbmask15(jlist[jj]);
-      
-      //if (atom->tag[i] == 1 && which)
-      // 	printf("  AFTER tags %d %d ij %d %d which %d jlist %d newwhich %d\n",
-      //	       atom->tag[i],atom->tag[j],i,j,which,jlist[jj],newwhich);
     }
   }
 }
@@ -825,41 +722,49 @@ void PairAmoeba::find_hydrogen_neighbors()
 
 void PairAmoeba::find_multipole_neighbors()
 {
-  int index;
+  int index,ypos;
 
   // grab current pts for xaxis,yaxis,zaxis
   // xyz axis[i] = atom IDs that atom I uses for its multipole orientation
+  // can be zero if not used, in which case set local index to self
+  // yaxis can be negative, in which case use absolute value
 
   xaxis = atom->ivector[index_xaxis];
-  yaxis = atom->ivector[index_xaxis];
+  yaxis = atom->ivector[index_yaxis];
   zaxis = atom->ivector[index_zaxis];
 
   int nlocal = atom->nlocal;
   int nmissing = 0;
 
-  // NOTE: are some of xyz axis not atom IDs, e.g. if has no bonds
-
   for (int i = 0; i < nlocal; i++) {
-    index = atom->map(xaxis[i]);
-    if (index == -1) nmissing++;
-    else {
-      index = domain->closest_image(i,index);
-      xaxis2local[i] = index;
-    }
+    if (xaxis[i]) {
+      index = atom->map(xaxis[i]);
+      if (index == -1) nmissing++;
+      else {
+        index = domain->closest_image(i,index);
+        xaxis2local[i] = index;
+      }
+    } else xaxis2local[i] = i;
 
-    index = atom->map(yaxis[i]);
-    if (index == -1) nmissing++;
-    else {
-      index = domain->closest_image(i,index);
-      yaxis2local[i] = index;
-    }
+    if (yaxis[i]) {
+      if (yaxis[i] > 0) ypos = yaxis[i];
+      else ypos = -yaxis[i];
+      index = atom->map(ypos);
+      if (index == -1) nmissing++;
+      else {
+        index = domain->closest_image(i,index);
+        yaxis2local[i] = index;
+      }
+    } else yaxis2local[i] = i;
 
-    index = atom->map(zaxis[i]);
-    if (index == -1) nmissing++;
-    else {
-      index = domain->closest_image(i,index);
-      zaxis2local[i] = index;
-    }
+    if (zaxis[i]) {
+      index = atom->map(zaxis[i]);
+      if (index == -1) nmissing++;
+      else {
+        index = domain->closest_image(i,index);
+        zaxis2local[i] = index;
+      }
+    } else zaxis2local[i] = i;
   }
 
   // error check on missing neighbors
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 3925f72683..faaedb34ed 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -245,7 +245,6 @@ class PairAmoeba : public Pair {
   // peratom values computed each step
   // none of them persist with atoms
   // some of them need communication to ghosts
-  // NOTE: allocated to nlocal or nmax?
   
   double **rpole;  // multipole, comm to ghosts
 

From 73d4d243f4256bd2cf53cbf2fbbeb515944421f4 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 11 Apr 2022 13:53:47 -0600
Subject: [PATCH 109/585] revert force flip on couple of files

---
 src/AMOEBA/amoeba_repulsion.cpp | 14 ++++++-------
 src/AMOEBA/amoeba_utils.cpp     | 36 ++++++++++++++++-----------------
 2 files changed, 24 insertions(+), 26 deletions(-)

diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index 2823a82de2..0342eeb513 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -334,22 +334,20 @@ void PairAmoeba::repulsion()
 
       erepulse += e;
 
-      //fprintf(fp,"REPUL %d %d %15.12g %15.12g\n",atom->tag[i],atom->tag[j],r,e);
-      
       // increment force-based gradient and torque on atom I
 
-      f[i][0] += frcx;
-      f[i][1] += frcy;
-      f[i][2] += frcz;
+      f[i][0] -= frcx;
+      f[i][1] -= frcy;
+      f[i][2] -= frcz;
       tq[i][0] += ttri[0];
       tq[i][1] += ttri[1];
       tq[i][2] += ttri[2];
 
       // increment force-based gradient and torque on atom J
 
-      f[j][0] -= frcx;
-      f[j][1] -= frcy;
-      f[j][2] -= frcz;
+      f[j][0] += frcx;
+      f[j][1] += frcy;
+      f[j][2] += frcz;
       tq[j][0] += ttrk[0];
       tq[j][1] += ttrk[1];
       tq[j][2] += ttrk[2];
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index e5831f9348..422b905949 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -1016,8 +1016,8 @@ void PairAmoeba::torque2force(int i, double *trq,
   if (axetyp == ZONLY) {
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
-      f[ia][j] -= du;
-      f[ib][j] += du;
+      f[ia][j] += du;
+      f[ib][j] -= du;
       frcz[j] += du;
     }
 
@@ -1027,9 +1027,9 @@ void PairAmoeba::torque2force(int i, double *trq,
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
       dv = -uv[j]*dphidu/(vsiz*uvsin);
-      f[ia][j] -= du;
-      f[ic][j] -= dv;
-      f[ib][j] += du + dv;
+      f[ia][j] += du;
+      f[ic][j] += dv;
+      f[ib][j] -= du + dv;
       frcz[j] += du;
       frcx[j] += dv;
     }
@@ -1040,9 +1040,9 @@ void PairAmoeba::torque2force(int i, double *trq,
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + 0.5*uw[j]*dphidw/usiz;
       dv = -uv[j]*dphidu/(vsiz*uvsin) + 0.5*vw[j]*dphidw/vsiz;
-      f[ia][j] -= du;
-      f[ic][j] -= dv;
-      f[ib][j] += du + dv;
+      f[ia][j] += du;
+      f[ic][j] += dv;
+      f[ib][j] -= du + dv;
       frcz[j] += du;
       frcx[j] += dv;
     }
@@ -1054,10 +1054,10 @@ void PairAmoeba::torque2force(int i, double *trq,
       du = ur[j]*dphidr/(usiz*ursin) + us[j]*dphids/usiz;
       dv = (vssin*s[j]-vscos*t1[j])*dphidu / (vsiz*(ut1sin+ut2sin));
       dw = (wssin*s[j]-wscos*t2[j])*dphidu / (wsiz*(ut1sin+ut2sin));
-      f[ia][j] -= du;
-      f[ic][j] -= dv;
-      f[id][j] -= dw;
-      f[ib][j] += du + dv + dw;
+      f[ia][j] += du;
+      f[ic][j] += dv;
+      f[id][j] += dw;
+      f[ib][j] -= du + dv + dw;
       frcz[j] += du;
       frcx[j] += dv;
       frcy[j] += dw;
@@ -1096,8 +1096,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*w[1] - del[1]*w[0];
     for (j = 0; j < 3; j++) {
       dw = del[j]*dphidr/(wsiz*rwsin) + eps[j]*dphiddel*wpcos/(wsiz*psiz);
-      f[id][j] -= dw;
-      f[ib][j] += dw;
+      f[id][j] += dw;
+      f[ib][j] -= dw;
       frcy[j] += dw;
     }
     r[0] = v[0] + w[0];
@@ -1121,8 +1121,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*u[1] - del[1]*u[0];
     for (j = 0; j < 3; j++) {
       du = del[j]*dphidr/(usiz*rusin) + eps[j]*dphiddel*upcos/(usiz*psiz);
-      f[ia][j] -= du;
-      f[ib][j] += du;
+      f[ia][j] += du;
+      f[ib][j] -= du;
       frcz[j] += du;
     }
     r[0] = u[0] + w[0];
@@ -1146,8 +1146,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*v[1] - del[1]*v[0];
     for (j = 0; j < 3; j++) {
       dv = del[j]*dphidr/(vsiz*rvsin) + eps[j]*dphiddel*vpcos/(vsiz*psiz);
-      f[ic][j] -= dv;
-      f[ib][j] += dv;
+      f[ic][j] += dv;
+      f[ib][j] -= dv;
       frcx[j] += dv;
     }
   }

From 429163d2b29608892c67d69852802e062de3dc0f Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 11 Apr 2022 14:47:14 -0600
Subject: [PATCH 110/585] Added check for grid points outside subdomain

---
 src/compute_grid_local.cpp | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index e99a742c3b..d751a517cb 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -238,6 +238,14 @@ void ComputeGridLocal::assign_coords()
 	alocal[igrid][2] = iz;
 	double xgrid[3];
 	grid2x(ix, iy, iz, xgrid);
+
+	// ensure gridpoint is not strictly outside subdomain
+	
+	if (xgrid[0] < sublo[0] && xgrid[0] > subhi[0] &&
+	    xgrid[1] < sublo[1] && xgrid[1] > subhi[1] &&
+	    xgrid[2] < sublo[2] && xgrid[2] > subhi[2])
+	  error->all(FLERR,"Invalid gridpoint position in compute grid/local");
+	
 	alocal[igrid][3] = xgrid[0];
 	alocal[igrid][4] = xgrid[1];
 	alocal[igrid][5] = xgrid[2];

From bae9ef7e565e2616cef8901fc0dc923f210f4754 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 11 Apr 2022 14:51:15 -0600
Subject: [PATCH 111/585] Added check for grid points outside subdomain

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

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index d751a517cb..33e2bc9c49 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -244,7 +244,7 @@ void ComputeGridLocal::assign_coords()
 	if (xgrid[0] < sublo[0] && xgrid[0] > subhi[0] &&
 	    xgrid[1] < sublo[1] && xgrid[1] > subhi[1] &&
 	    xgrid[2] < sublo[2] && xgrid[2] > subhi[2])
-	  error->all(FLERR,"Invalid gridpoint position in compute grid/local");
+	  error->one(FLERR,"Invalid gridpoint position in compute grid/local");
 	
 	alocal[igrid][3] = xgrid[0];
 	alocal[igrid][4] = xgrid[1];

From c939316b99b9e06ac10d14455665ee85b4712ff4 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 11 Apr 2022 14:52:35 -0600
Subject: [PATCH 112/585] Added check for grid points outside subdomain

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

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index 33e2bc9c49..299e42d81d 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -241,9 +241,9 @@ void ComputeGridLocal::assign_coords()
 
 	// ensure gridpoint is not strictly outside subdomain
 	
-	if (xgrid[0] < sublo[0] && xgrid[0] > subhi[0] &&
-	    xgrid[1] < sublo[1] && xgrid[1] > subhi[1] &&
-	    xgrid[2] < sublo[2] && xgrid[2] > subhi[2])
+	if (xgrid[0] < sublo[0] || xgrid[0] > subhi[0] ||
+	    xgrid[1] < sublo[1] || xgrid[1] > subhi[1] ||
+	    xgrid[2] < sublo[2] || xgrid[2] > subhi[2])
 	  error->one(FLERR,"Invalid gridpoint position in compute grid/local");
 	
 	alocal[igrid][3] = xgrid[0];

From d9b34d50183fb4e94fec34c164afc0a3173c6657 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 11 Apr 2022 17:03:49 -0600
Subject: [PATCH 113/585] more sign flipping

---
 examples/amoeba/in.water_dimer.amoeba |  2 +-
 examples/amoeba/in.water_dimer.hippo  |  2 +-
 src/AMOEBA/amoeba_utils.cpp           | 49 ++++++++++-----------------
 3 files changed, 20 insertions(+), 33 deletions(-)

diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index 8c4a317643..05c2ff0584 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -21,7 +21,7 @@ read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
 
 # force field
 
-pair_style      amoeba include angle
+pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index 7401c21310..4ebe6d33ab 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -21,7 +21,7 @@ read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
 
 # force field
 
-pair_style      hippo include angle
+pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 422b905949..42a9fb7f1f 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -607,19 +607,6 @@ void PairAmoeba::rotsite(int isite)
       k++;
     }
   }
-
-  // DEBUG
-
-  /*
-  i = isite;
-  if (atom->tag[i] == 68)
-  printf("ROTSITE %d %d: %g %g %g %g: %g %g %g %g: %g %g %g %g: %g\n",
-	 i,atom->tag[i],
-	 rpole[i][0],rpole[i][1],rpole[i][2],rpole[i][3],
-	 rpole[i][4],rpole[i][5],rpole[i][6],rpole[i][7],
-	 rpole[i][8],rpole[i][9],rpole[i][10],rpole[i][11],
-	 rpole[i][12]);
-  */
 }
 
 /* ----------------------------------------------------------------------
@@ -1016,8 +1003,8 @@ void PairAmoeba::torque2force(int i, double *trq,
   if (axetyp == ZONLY) {
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
-      f[ia][j] += du;
-      f[ib][j] -= du;
+      f[ia][j] -= du;
+      f[ib][j] += du;
       frcz[j] += du;
     }
 
@@ -1027,9 +1014,9 @@ void PairAmoeba::torque2force(int i, double *trq,
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
       dv = -uv[j]*dphidu/(vsiz*uvsin);
-      f[ia][j] += du;
-      f[ic][j] += dv;
-      f[ib][j] -= du + dv;
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[ib][j] += du + dv;
       frcz[j] += du;
       frcx[j] += dv;
     }
@@ -1040,9 +1027,9 @@ void PairAmoeba::torque2force(int i, double *trq,
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + 0.5*uw[j]*dphidw/usiz;
       dv = -uv[j]*dphidu/(vsiz*uvsin) + 0.5*vw[j]*dphidw/vsiz;
-      f[ia][j] += du;
-      f[ic][j] += dv;
-      f[ib][j] -= du + dv;
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[ib][j] += du + dv;
       frcz[j] += du;
       frcx[j] += dv;
     }
@@ -1054,10 +1041,10 @@ void PairAmoeba::torque2force(int i, double *trq,
       du = ur[j]*dphidr/(usiz*ursin) + us[j]*dphids/usiz;
       dv = (vssin*s[j]-vscos*t1[j])*dphidu / (vsiz*(ut1sin+ut2sin));
       dw = (wssin*s[j]-wscos*t2[j])*dphidu / (wsiz*(ut1sin+ut2sin));
-      f[ia][j] += du;
-      f[ic][j] += dv;
-      f[id][j] += dw;
-      f[ib][j] -= du + dv + dw;
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[id][j] -= dw;
+      f[ib][j] += du + dv + dw;
       frcz[j] += du;
       frcx[j] += dv;
       frcy[j] += dw;
@@ -1096,8 +1083,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*w[1] - del[1]*w[0];
     for (j = 0; j < 3; j++) {
       dw = del[j]*dphidr/(wsiz*rwsin) + eps[j]*dphiddel*wpcos/(wsiz*psiz);
-      f[id][j] += dw;
-      f[ib][j] -= dw;
+      f[id][j] -= dw;
+      f[ib][j] += dw;
       frcy[j] += dw;
     }
     r[0] = v[0] + w[0];
@@ -1121,8 +1108,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*u[1] - del[1]*u[0];
     for (j = 0; j < 3; j++) {
       du = del[j]*dphidr/(usiz*rusin) + eps[j]*dphiddel*upcos/(usiz*psiz);
-      f[ia][j] += du;
-      f[ib][j] -= du;
+      f[ia][j] -= du;
+      f[ib][j] += du;
       frcz[j] += du;
     }
     r[0] = u[0] + w[0];
@@ -1146,8 +1133,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*v[1] - del[1]*v[0];
     for (j = 0; j < 3; j++) {
       dv = del[j]*dphidr/(vsiz*rvsin) + eps[j]*dphiddel*vpcos/(vsiz*psiz);
-      f[ic][j] += dv;
-      f[ib][j] -= dv;
+      f[ic][j] -= dv;
+      f[ib][j] += dv;
       frcx[j] += dv;
     }
   }

From 8aa4c5a0e298d866c1d182cd9dbc3cb66cf07249 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 12 Apr 2022 12:53:51 -0600
Subject: [PATCH 114/585] debugging on angle term forces

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

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 6b5bb93c02..f876d7bbb1 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -123,8 +123,8 @@ void AngleAmoeba::compute(int eflag, int vflag)
 
       // bondangle = bond-stretch cross term in Tinker
 
-      if (ba_k1[type] != 0.0)
-        tinker_bondangle(i1,i2,i3,type,eflag);
+      //if (ba_k1[type] != 0.0)
+      //tinker_bondangle(i1,i2,i3,type,eflag);
     }
 
     // Urey-Bradley H-H bond term within water molecules

From 01864189c76bd7e6e1b2f305026ff0cc65d22023 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 12 Apr 2022 12:54:23 -0600
Subject: [PATCH 115/585] dynamics testing

---
 examples/amoeba/in.ubiquitin          | 5 +++--
 examples/amoeba/in.water_box.amoeba   | 8 ++++----
 examples/amoeba/in.water_box.hippo    | 8 ++++----
 examples/amoeba/in.water_dimer.amoeba | 8 ++++----
 examples/amoeba/in.water_dimer.hippo  | 8 ++++----
 5 files changed, 19 insertions(+), 18 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index d5fc3b0079..8870fcdf63 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -29,7 +29,7 @@ read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pit pitorsions PiTorsions &
                 fix bit bitorsions BiTorsions
 
-pair_style      amoeba
+pair_style      amoeba include angle
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
@@ -39,10 +39,11 @@ special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 compute virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp &
-                emol etotal #press c_virial[*]
+                emol etotal press c_virial[*]
 
 # zero step run
 
+dump            1 all custom 10 dump.ubi id type x y z fx fy fz
 run             0
 
 # dynamics
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index c15a684d95..3a37784f9d 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run             0
+#run             0
 
 # dynamics
 
-#thermo          1
-#fix             1 all nve
-#run             100
+thermo          1
+fix             1 all nve
+run             100
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index df2f961b56..8e1d9a8e70 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run             0
+#run             0
 
 # dynamics
 
-#thermo          1
-#fix             1 all nve
-#run             100
+thermo          1
+fix             1 all nve
+run             100
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index 05c2ff0584..c0e6ee35e4 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run             0
+#run             0
 
 # dynamics
 
-#thermo          1
-#fix             1 all nve
-#run             100
+thermo          1
+fix             1 all nve
+run             100
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index 4ebe6d33ab..55b173b789 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-run             0
+#run             0
 
 # dynamics
 
-#thermo          1
-#fix             1 all nve
-#run             100
+thermo          1
+fix             1 all nve
+run             100

From abb9880dc6715a21e74199aca01ac038b8c0e56e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 13 Apr 2022 12:31:23 -0600
Subject: [PATCH 116/585] degugging on angle term

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

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index f876d7bbb1..6ada36ea2a 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -116,15 +116,15 @@ void AngleAmoeba::compute(int eflag, int vflag)
     if (enable_angle) {
       tflag = pflag[type];
 
-      if (tflag && nspecial[i2][0] == 3)
-        tinker_anglep(i1,i2,i3,type,eflag);
-      else
-        tinker_angle(i1,i2,i3,type,eflag);
+      //if (tflag && nspecial[i2][0] == 3)
+      //  tinker_anglep(i1,i2,i3,type,eflag);
+      //else
+      //  tinker_angle(i1,i2,i3,type,eflag);
 
       // bondangle = bond-stretch cross term in Tinker
 
-      //if (ba_k1[type] != 0.0)
-      //tinker_bondangle(i1,i2,i3,type,eflag);
+      if (ba_k1[type] != 0.0)
+        tinker_bondangle(i1,i2,i3,type,eflag);
     }
 
     // Urey-Bradley H-H bond term within water molecules
@@ -511,6 +511,10 @@ void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
   eangle = 0.0;
   if (eflag) eangle = ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
 
+  printf("BA: ijk %d %d %d eng %g fi %g %g %g fk %g %g %g\n",
+         atom->tag[i1],atom->tag[i2],atom->tag[i3],
+         eangle,f1[0],f1[1],f1[2],f3[0],f3[1],f3[2]);
+
   // apply force to each of 3 atoms
 
   if (newton_bond || i1 < nlocal) {

From 578a9ab1611ff700ce59ef38b142c92fdfac8a7d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 13 Apr 2022 14:52:01 -0600
Subject: [PATCH 117/585] bug fix for bondangle term

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

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 6ada36ea2a..6f4f72b432 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -500,21 +500,17 @@ void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
   b1 = ba_k1[type] * dtheta / r1;
   b2 = ba_k2[type] * dtheta / r2;
 
-  f1[0] -= vx11 + b1*delx1 + vx12;
-  f1[1] -= vy11 + b1*dely1 + vy12;
-  f1[2] -= vz11 + b1*delz1 + vz12;
+  f1[0] = -(vx11 + b1*delx1 + vx12);
+  f1[1] = -(vy11 + b1*dely1 + vy12);
+  f1[2] = -(vz11 + b1*delz1 + vz12);
   
-  f3[0] -= vx21 + b2*delx2 + vx22;
-  f3[1] -= vy21 + b2*dely2 + vy22;
-  f3[2] -= vz21 + b2*delz2 + vz22;
+  f3[0] = -(vx21 + b2*delx2 + vx22);
+  f3[1] = -(vy21 + b2*dely2 + vy22);
+  f3[2] = -(vz21 + b2*delz2 + vz22);
 
   eangle = 0.0;
   if (eflag) eangle = ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
 
-  printf("BA: ijk %d %d %d eng %g fi %g %g %g fk %g %g %g\n",
-         atom->tag[i1],atom->tag[i2],atom->tag[i3],
-         eangle,f1[0],f1[1],f1[2],f3[0],f3[1],f3[2]);
-
   // apply force to each of 3 atoms
 
   if (newton_bond || i1 < nlocal) {

From 2c7badfa43f3b83485be9bd47e84f1234744ba72 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 13 Apr 2022 17:05:44 -0600
Subject: [PATCH 118/585] debug for improper amoeba

---
 examples/amoeba/in.ubiquitin   |  2 +-
 src/AMOEBA/angle_amoeba.cpp    | 12 ++++++------
 src/AMOEBA/improper_amoeba.cpp |  8 +++++++-
 3 files changed, 14 insertions(+), 8 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 8870fcdf63..8abcac750f 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -29,7 +29,7 @@ read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pit pitorsions PiTorsions &
                 fix bit bitorsions BiTorsions
 
-pair_style      amoeba include angle
+pair_style      amoeba include improper
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 6f4f72b432..fb59ecb39d 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -116,17 +116,17 @@ void AngleAmoeba::compute(int eflag, int vflag)
     if (enable_angle) {
       tflag = pflag[type];
 
-      //if (tflag && nspecial[i2][0] == 3)
-      //  tinker_anglep(i1,i2,i3,type,eflag);
-      //else
-      //  tinker_angle(i1,i2,i3,type,eflag);
+      if (tflag && nspecial[i2][0] == 3)
+        tinker_anglep(i1,i2,i3,type,eflag);
+      else
+        tinker_angle(i1,i2,i3,type,eflag);
 
       // bondangle = bond-stretch cross term in Tinker
-
+      
       if (ba_k1[type] != 0.0)
         tinker_bondangle(i1,i2,i3,type,eflag);
     }
-
+    
     // Urey-Bradley H-H bond term within water molecules
 
     if (enable_urey) {
diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index d821c9411a..64c2f77030 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -197,7 +197,13 @@ void ImproperAmoeba::compute(int eflag, int vflag)
     fd[2] = dedcos * (dccdzid+deedzid);
     fb[0] = -fa[0] - fc[0] - fd[0];
     fb[1] = -fa[1] - fc[1] - fd[1];
-    fb[2] = -fa[1] - fc[2] - fd[2];
+    fb[2] = -fa[2] - fc[2] - fd[2];
+
+    printf("IMP DBAC %d %d %d %d: angle %g eng %g dedcos %g "
+           "fD %g %g %g fA %g %g %g fC %g %g %g\n",
+           atom->tag[id],atom->tag[ib],atom->tag[ia],atom->tag[ic],
+           angle,e,dedcos,fd[0],fd[1],fd[2],fa[0],fa[1],fa[2],
+           fc[0],fc[1],fc[2]);
 
     // apply force to each of 4 atoms
 

From fccca3405a973901fd363fa877c97524750ef6a2 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 14 Apr 2022 13:20:14 -0600
Subject: [PATCH 119/585] fixed bug in improper amoeba

---
 src/AMOEBA/improper_amoeba.cpp | 12 ++++++++----
 1 file changed, 8 insertions(+), 4 deletions(-)

diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index 64c2f77030..73062505f3 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -79,7 +79,8 @@ void ImproperAmoeba::compute(int eflag, int vflag)
   // conversion factors for radians to degrees and vice versa
 
   double rad2degree = 180.0/MY_PI;
-  double prefactor = 1.0 / (rad2degree*rad2degree);
+  double eprefactor = 1.0 / (rad2degree*rad2degree);
+  double fprefactor = 1.0 / rad2degree;
 
   for (n = 0; n < nimproperlist; n++) {
 
@@ -151,10 +152,11 @@ void ImproperAmoeba::compute(int eflag, int vflag)
     dt2 = dt * dt;
     dt3 = dt2 * dt;
     dt4 = dt2 * dt2;
-    e = prefactor * k[type] * dt2 * (1.0 + opbend_cubic*dt + opbend_quartic*dt2 + 
-                         opbend_pentic*dt3 + opbend_sextic*dt4);
+    e = eprefactor * k[type] * dt2 * 
+      (1.0 + opbend_cubic*dt + opbend_quartic*dt2 + 
+       opbend_pentic*dt3 + opbend_sextic*dt4);
 
-    deddt = k[type] * dt * 
+    deddt = fprefactor * k[type] * dt * 
       (2.0 + 3.0*opbend_cubic*dt + 4.0*opbend_quartic*dt2 + 
        5.0*opbend_pentic*dt3 + 6.0*opbend_sextic*dt4);
     sign = (ee >= 0.0) ? 1.0 : -1.0;
@@ -199,11 +201,13 @@ void ImproperAmoeba::compute(int eflag, int vflag)
     fb[1] = -fa[1] - fc[1] - fd[1];
     fb[2] = -fa[2] - fc[2] - fd[2];
 
+    /*
     printf("IMP DBAC %d %d %d %d: angle %g eng %g dedcos %g "
            "fD %g %g %g fA %g %g %g fC %g %g %g\n",
            atom->tag[id],atom->tag[ib],atom->tag[ia],atom->tag[ic],
            angle,e,dedcos,fd[0],fd[1],fd[2],fa[0],fa[1],fa[2],
            fc[0],fc[1],fc[2]);
+    */
 
     // apply force to each of 4 atoms
 

From 8932d9ffaa2d1af65122244f3cee24a84857ad2b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 18 Apr 2022 16:38:41 -0600
Subject: [PATCH 120/585] doc pages for AMOEBA/HIPPO

---
 doc/src/Commands_bond.rst        |   2 +
 doc/src/Commands_fix.rst         |   2 +
 doc/src/Commands_pair.rst        |   2 +
 doc/src/Howto_amoeba.rst         | 307 +++++++++++++++++++++++--------
 doc/src/angle_amoeba.rst         | 137 ++++++++++++++
 doc/src/angle_class2.rst         |   2 +-
 doc/src/angle_style.rst          |   1 +
 doc/src/atom_style.rst           |  51 +++--
 doc/src/fix.rst                  |   4 +-
 doc/src/fix_amoeba_bitorsion.rst | 167 +++++++++++++++++
 doc/src/fix_amoeba_pitorsion.rst | 186 +++++++++++++++++++
 doc/src/fix_cmap.rst             |  66 +++----
 doc/src/improper_amoeba.rst      |  77 ++++++++
 doc/src/improper_style.rst       |   1 +
 doc/src/pair_amoeba.rst          | 163 ++++++++--------
 doc/src/special_bonds.rst        | 104 ++++++-----
 src/AMOEBA/amoeba_file.cpp       |   3 -
 src/AMOEBA/pair_amoeba.cpp       |   8 -
 18 files changed, 1015 insertions(+), 268 deletions(-)
 create mode 100644 doc/src/angle_amoeba.rst
 create mode 100644 doc/src/fix_amoeba_bitorsion.rst
 create mode 100644 doc/src/fix_amoeba_pitorsion.rst
 create mode 100644 doc/src/improper_amoeba.rst

diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index 1a0876e88f..0f6cac6a5b 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -71,6 +71,7 @@ OPT.
    *
    *
    *
+   * :doc:`amoeba <angle_amoeba>`
    * :doc:`charmm (iko) <angle_charmm>`
    * :doc:`class2 (ko) <angle_class2>`
    * :doc:`class2/p6 <angle_class2>`
@@ -149,6 +150,7 @@ OPT.
    *
    *
    *
+   * :doc:`amoeba <improper_amoeba>`
    * :doc:`class2 (ko) <improper_class2>`
    * :doc:`cossq (o) <improper_cossq>`
    * :doc:`cvff (io) <improper_cvff>`
diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst
index 45a75ff394..01beef5ea6 100644
--- a/doc/src/Commands_fix.rst
+++ b/doc/src/Commands_fix.rst
@@ -27,6 +27,8 @@ OPT.
    * :doc:`adapt/fep <fix_adapt_fep>`
    * :doc:`addforce <fix_addforce>`
    * :doc:`addtorque <fix_addtorque>`
+   * :doc:`amoeba/bitorsion <fix_amoeba_bitorsion>`
+   * :doc:`amoeba/pitorsion <fix_amoeba_pitorsion>`
    * :doc:`append/atoms <fix_append_atoms>`
    * :doc:`atc <fix_atc>`
    * :doc:`atom/swap <fix_atom_swap>`
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index 7cf4e7635b..3765937e1a 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -38,6 +38,7 @@ OPT.
    * :doc:`agni (o) <pair_agni>`
    * :doc:`airebo (io) <pair_airebo>`
    * :doc:`airebo/morse (io) <pair_airebo>`
+   * :doc:`amoeba <pair_amoeba>`
    * :doc:`atm <pair_atm>`
    * :doc:`awpmd/cut <pair_awpmd>`
    * :doc:`beck (go) <pair_beck>`
@@ -122,6 +123,7 @@ OPT.
    * :doc:`hbond/dreiding/lj (o) <pair_hbond_dreiding>`
    * :doc:`hbond/dreiding/morse (o) <pair_hbond_dreiding>`
    * :doc:`hdnnp <pair_hdnnp>`
+   * :doc:`hippo <pair_amoeba>`
    * :doc:`ilp/graphene/hbn <pair_ilp_graphene_hbn>`
    * :doc:`kolmogorov/crespi/full <pair_kolmogorov_crespi_full>`
    * :doc:`kolmogorov/crespi/z <pair_kolmogorov_crespi_z>`
diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index 9460d54200..6615e319a6 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -2,36 +2,87 @@ AMOEBA and HIPPO force fields
 =============================
 
 The AMOEBA and HIPPO polarizable force fields were developed by Jay
-Ponder's group at U Washington at St Louis.  Their implementation in
-LAMMPS was done using F90 code provided by the Ponder group from their
-`Tinker MD code <https://dasher.wustl.edu/tinker/>`_
+Ponder's group at the U Washington at St Louis.  Their implementation
+in LAMMPS was done using F90 code provided by the Ponder group from
+their `Tinker MD code <https://dasher.wustl.edu/tinker/>`_.
 
-NOTE: what version of AMOEBA and HIPPO does LAMMPS implement?
+NOTE: What version of AMOEBA and HIPPO does LAMMPS implement?
 
 These force fields can be used when polarization effects are desired
 in simulations of water, organic molecules, and biomolecules including
-proteins, provided that parameterizations (force field files) are
-available for the systems you are interested in.  Files in the LAMMPS
-potentials directory with a "amoeba" or "hippo" suffix can be used.
-The Tinker distribution and website may have other force field files.
+proteins, provided that parameterizations (Tinker PRM force field
+files) are available for the systems you are interested in.  Files in
+the LAMMPS potentials directory with a "amoeba" or "hippo" suffix can
+be used.  The Tinker distribution and website have additional force
+field files as well.
+
+NOTE: Can we include a few Tinker FF files in the LAMMPS distro,
+e.g. ubiquitin.prm as potentials/ubiquitin.prm.amoeba ?
 
 Note that currently, HIPPO can only be used for water systems, but
 HIPPO files for a variety of small organic and biomolecules are in
 preparation by the Ponder group.  Those force field files will be
 included in the LAMMPS distribution when available.
 
-The :doc:`pair_style amoeba <pair_amoeba>` doc page gives a brief
-description of the AMOEBA and HIPPO force fields.  Further details for
-AMOEBA are in these papers: :ref:`(Ren) <amoeba-Ren>`, :ref:`(Shi)
-<amoeba-Shi>`.  Further details for HIPPO are in this paper:
-:ref:`(Rackers) <amoeba-Rackers>`.
+----------
+
+The AMOEBA and HIPPO force fields contain the following terms in their
+energy (U) computation.  Further details for AMOEBA are in these
+papers: :ref:`(Ren) <amoeba-Ren>`, :ref:`(Shi) <amoeba-Shi>`.  Further
+details for HIPPO are in this paper: :ref:`(Rackers)
+<amoeba-Rackers>`.
+
+.. math::
+
+   U & = U_{intermolecular} + U_{intramolecular) \\
+   U_{intermolecular} & = U_{hal} + U_{repulsion} + U_{dispersion} + U_{multipole} + U_{polar} + U_{qxfer} \\
+   U_{intramolecular} & = U_{bond} + U_{angle} + U_{torsion} + U_{oop} + U_{b\theta} + U_{Urey-Bradley} + U_{pitorsion} + U_{bitorsion}
+
+For intermolecular terms, the AMOEBA force field includes only the
+:math:`U_{hal}`, :math:`U_{multipole}`, :math:`U_{polar}` terms.  The
+HIPPO force field includes all but the :math:`U_{hal}` term.  In
+LAMMPS, these are all computed by the :doc:`pair_style <pair_style>`
+command.
+
+For intramolecular terms, the :math:`U_{bond}`, :math:`U_{angle}`,
+:math:`U_{torsion}`, :math:`U_{oop}` terms are computed by the
+:doc:`bond_style class2 <bond_class2>` :doc:`angle_style amoeba
+<angle_amoeba>`, :doc:`dihedral_style fourier <dihedral_fourier>`, and
+:doc:`improper_style amoeba <improper_amoeba>` commands respectively.
+The :doc:`angle_style amoeba <angle_amoeba>` command includes the
+:math:`U_{b\theta}` bond-angle cross term, and the
+:math:`U_{Urey-Bradley}` term for a bond contribution between the 1-3
+atoms in the angle.
+
+The :math:`U_{pitorsion}` term is computed by the :doc:`fix
+amoeba/pitorsion <fix_pitorsion>` command.  It computes 6-body
+interaction between a pair of bonded atoms which each have 2
+additional bond partners.
+
+The :math:`U_{bitorsion}` term is computed by the :doc:`fix
+amoeba/bitorsion <fix_bitorsion>` command.  It computes 5-body
+interaction between two 4-body torsions (dihedrals) which overlap,
+having 3 atoms in common.
+
+These command doc pages have additional details on the terms they
+compute:
+
+* :doc:`pair_style amoeba or hippo <pair_amoeba>`
+* :doc:`bond_style class2 <bond_class2>`
+* :doc:`angle_style amoeba <angle_amoeba>`
+* :doc:`dihedral_style fourier <dihedral_fourier>`
+* :doc:`improper_style amoeba <improper_amoeba>`
+* :doc:`fix amoeba/pitorsion <fix_pitorsion>`
+* :doc:`fix amoeba/bitorsion <fix_bitorsion>`
 
 ----------
 
-To use the AMOEBA force field in LAMMPS you should use command like
-these appropriately in your input script.  The only change needed for
-a HIPPO simulation is for the pair_style and pair_coeff commands.  See
-examples/amoeba for example input scripts for both AMOEBA and HIPPO.
+To use the AMOEBA or HIPPO force fields in LAMMPS, use commands like
+the following appropriately in your input script.  The only change
+needed for AMOEBA vs HIPPO simulation is for the :doc:`pair_style
+<pair_style>` and :doc:`pair_coeff <pair_coeff>` commands, as shown
+below.  See examples/amoeba for example input scripts for both AMOEBA
+and HIPPO.
 
 .. code-block:: LAMMPS
 
@@ -66,73 +117,183 @@ examples/amoeba for example input scripts for both AMOEBA and HIPPO.
 
    special_bonds      lj/coul 0.5 0.5 0.5 one/five yes     # 1-5 neighbors
 
+The data file read by the :doc:`read_data <read_data>` command should
+be created by the tools/tinker/tinker2lmp.py conversion program
+described below.  It will create a section in the data file with the
+header "Tinker Types".  A :doc:`fix property/atom <fix_property_atom>`
+command for the data must be specified befroe the read_data command.
+In the example above the fix ID is amtype.
 
-NOTE: that some options not needed for simpler systems
+Similarly, if the system you are simulating defines AMOEBA/HIPPO
+pitorsion or bitorsion interactions, there will be entries in the data
+file for those interactions.  They require a :doc:`fix
+amoeba/pitortion <fix_amoeba_pitortion>` and :doc:`fix
+amoeba/bitorsion <fix_amoeba_bitorsion>` command be defined.  In the
+example above, the IDs for these two fixes are "pit" and "bit".
 
-NOTE: tinker2lmp.py tool
+Of course, if the system being modeled does not have one or more of
+the following -- bond, angle, dihedral, improper, pitorision,
+bitorsion interactions -- then the corresponding style and fix
+commands above do not need to be used.  See the example scripts in
+examples/amoeba for water systems as examples; they are simpler than
+what is listed above.
 
-NOTE: are some commands not needed if system is simple and not ubi2 ?
+The two :doc:`fix property/atom <fix_property_atom>` commands with IDs
+"extra" and "polaxe" are also needed to define internal per-atom
+quantities used by the AMOEBA and HIPPO force fields.
 
-Both AMOEBA and HIPPO use amoeba for bond/angle/dihedral styles,
-assuming the molecular system has bonds, angles, or dihedrals.  These
-style commands must be be used before the data file is read, as the
-data file defines the coefficients for the various bond/angle/dihedral
-types.  The pair_style command can come after the read_data command,
-as no pair coefficients are defined in the data file.
+The :doc:`pair_coeff <pair_coeff>` command used for either the AMOEBA
+or HIPPO force field takes two arguments for Tinker force field files,
+namely a PRM and KEY file.  The keyfile can be specified as NULL and
+default values for a various settings will be used.  Note that these 2
+files are meant to allow use of native Tinker files as-is.  However
+LAMMPS does not support all the options which can be included
+in a Tinker PRM or KEY file.  See specifis below.
 
-The :doc:`fix property/atom <fix_property_atom>` commands are required
-to create per-atom data used by the AMOEBA/HIPPO force fields, some of
-which is defined in the LAMMPS data file.  The LAMMPS data file should
-be produced as a pre-processing step by the tinker2lmp.py Python
-script in tools/amoeba with a command like one of the following.
-The tools/amoeba/README file has more details on using this tool.
+A :doc:`special_bonds <special_bonds>` command with the "one/five"
+option is required, since the AMOEBA/HIPPO force fields define
+weighting factors for not only 1-2, 1-3, 1-4 interactions, but also
+1-5 interactions.  This command will trigger a per-atom list of 1-5
+neighbors to be generated.  The AMOEBA and HIPPO force fields define
+their own custom weighting factors for all the 1-2, 1-3, 1-4, 1-5
+terms which in the Tinker PRM and KEY files; they can be different for
+different terms in the force field.
 
-.. code-block:: bash
+In addition to the list above, these command doc pages have additional
+details:
 
-   % python tinker2lmp.py -xyz tinker.xyz -amoeba protein.prm.amoeba -data lmp.data  # AMOEBA for non-periodic systems
-   % python tinker2lmp.py -xyz tinker.xyz -amoeba protein.prm.amoeba -data lmp.data -pbc 10.0 20.0 15.0  # AMOEBA for periodic systems
-   % python tinker2lmp.py -xyz tinker.xyz -hippo water.prm.hippo -data lmp.data  # HIPPO for non-periodic systems
-   % python tinker2lmp.py -xyz tinker.xyz -hippo water.prm.hippo -data lmp.data -pbc 10.0 20.0 15.0  # HIPPO for periodic systems
-
-Note that two input files are needed and a LAMMPS data file (lmp.data)
-is produced. The data file will have information on Tinker atom types
-and AMOEBA/HIPPO force field parameters for bonds, angles, and
-dihedrals.
-
-The first input is an XYZ file listing all the atoms in the
-system.
-
-NOTE: is this a Tinker-augmented-XYZ format or standard?  In either
-case, how do we suggest LAMMPS users come up with these files?
-
-The second input is an AMOEBA or HIPPO PRM (force field) file.  The
-format of these files is defined by Tinker.  A few such files are
-provided in the LAMMPS potentials directory.  Others may be available
-in the Tinker distribution or from the Ponder group.
-
-The pair_coeff command should specify the same PRM file, and
-optionally a Tinker-format KEY file.  See the :doc:`pair_style amoeba
-<pair_amoeba>` doc page for more information about Tinker PRM and KEY
-files.
-
-Finally, the :doc:`special_bonds <special_bonds>` command is used to
-set all LJ and Coulombic 1-2, 1-3, 1-4 weighting factors to non-zero
-and non-unity values, and to generate a per-atom list of 1-5 neighbors
-as well.  This is to insure all bond-topology neighbors are included
-in the neighbor lists used by AMOEBA/HIPPO.  These force fields apply
-their own custom weighting factors to all these terms, including the
-1-5 neighbors.
+* :doc:`atom_style amoeba <atom_style>`
+* :doc:`fix property/atom <fix_property_atom>`
+* :doc:`special_bonds <special_bonds>`
 
 ----------
 
-These command doc pages have additional details:
+Tinker PRM and KEY files
 
-* :doc:`pair_style amoeba or hippo <pair_ameoba>`
-* :doc:`bond_style amoeba <bond_amoeba>`
-* :doc:`angle_style amoeba <angle_charmm>`
-* :doc:`dihedral_style amoeba <dihedral_amoeba>`
-* :doc:`fix property/atom <fix_property_atom>`
-* :doc:`special_bonds <special_bonds>`
+A Tinker PRM file is composed of sections, each of which has multiple
+lines.  This is the list of sections LAMMPS knows how to parse and
+use.  Any other sections are skipped:
+
+* Angle Bending Parameters
+* Atom Type Definitions
+* Atomic Multipole Parameters
+* Bond Stretching Parameters
+* Charge Penetration Parameters
+* Charge Transfer Parameters
+* Dipole Polarizability Parameters
+* Dispersion Parameters
+* Force Field Definition
+* Literature References
+* Out-of-Plane Bend Parameters
+* Pauli Repulsion Parameters
+* Pi-Torsion Parameters
+* Stretch-Bend Parameters
+* Torsion-Torsion Parameters
+* Torsional Parameters
+* Urey-Bradley Parameters
+* Van der Waals Pair Parameters
+* Van der Waals Parameters
+
+A Tinker KEY file is composed of lines, each of which has a keyword,
+which can be followed by zero or more parameters.  This is the list of
+keywords LAMMPS knows how to parse and use in the same manner Tinker
+does.  Any other keywords are skipped.  The value following the equal
+sign is the default value for the keyword if it is not specified, or
+if the keyfile in the :doc:`pair_coeff <pair_coeff>` command is
+specified as NULL:
+
+* a-axis = 0.0
+* b-axis = 0.0
+* c-axis = 0.0
+* ctrn-cutoff = 6.0
+* ctrn-taper = 0.9 * ctrn-cutoff
+* cutoff
+* delta-halgren = 0.07
+* dewald = no use of long-range dispersion unless specified
+* dewald-alpha = 0.4
+* dewald-cutoff = 7.0
+* dispersion-cutoff = 9.0
+* dispersion-taper = 9.0 * dispersion-cutoff
+* dpme-grid
+* dpme-order = 4
+* ewald = no use of long-range electrostatics unless specified
+* ewald-alpha = 0.4
+* ewald-cutoff = 7.0
+* gamma-halgren = 0.12
+* mpole-cutoff = 9.0
+* mpole-taper 0.65 * mpole-cutoff
+* pcg-guess = enabled (default)
+* pcg-noguess = disable pcg-guess
+* pcg-noprecond = disable pcg-precond
+* pcg-peek = 1.0
+* pcg-precond = enabled (default)
+* pewald-alpha = 0.4
+* pme-grid
+* pme-order = 5
+* polar-eps = 1.0e-6
+* polar-iter = 100
+* polar-predict = no prediction operation unless specified
+* ppme-order = 5
+* repulsion-cutoff = 6.0
+* repulsion-taper = 0.9 * repulsion-cutoff
+* taper
+* usolve-cutoff = 4.5
+* usolve-diag = 2.0
+* vdw-cutoff = 9.0
+* vdw-taper = 0.9 * vdw-cutoff
+
+----------
+
+Tinker2lmp.py tool
+
+This conversion tool is found in the tools/tinker directory.
+As listed in examples/amoeba/README, these commands produce
+the data files found in examples/amoeba, and also illustrate
+all the options available to use with the tinker2lmp.py script:
+
+.. code-block:: bash
+
+   % python tinker2lmp.py -xyz water_dimer.xyz -amoeba amoeba_water.prm -data data.water_dimer.amoeba                # AMOEBA non-periodic system
+   % python tinker2lmp.py -xyz water_dimer.xyz -hippo hippo_water.prm -data data.water_dimer.hippo                   # HIPPO non-periodic system
+   % python tinker2lmp.py -xyz water_box.xyz -amoeba amoeba_water.prm -data data.water_box.amoeba -pbc 18.643 18.643 18.643    # AMOEBA periodic system
+   % python tinker2lmp.py -xyz water_box.xyz -hippo hippo_water.prm -data data.water_box.hippo -pbc 18.643 18.643 18.643       # HIPPO periodic system
+   % python tinker2lmp.py -xyz ubiquitin.xyz -amoeba amoeba_ubiquitin.prm -data data.ubiquitin.new -pbc 54.99 41.91 41.91 -bitorsion bitorsion.ubiquitin.data.new   # system with bitorsions
+
+Switches and their arguments may be specified in any order.
+
+The -xyz switch is required and specifies an input XYZ file as an
+argument.  The format of this file is an extended XYZ format used by
+Tinker for its input.  Example *.xyz files are in the examples/amoeba
+directory.  The file lists the atoms in the system.  Each atom has the
+following information: Tinker species name (ignored by LAMMPS), xyz
+coordinates, Tinker numeric type, and a list of atom IDs the atom is
+bonded to.
+
+NOTE: is this a Tinker-unique augmented XYZ format or standard?  Where
+can a LAMMPS user get or generate this file for a system they want
+to simulate?
+
+The -amoeba or -hippo switch is required.  It specifies an input
+AMOEBA or HIPPO PRM force field file as an argument.  This should be
+the same file used by the :doc:`pair_style <pair_style>` command in
+the input script.
+
+The -data switch is required.  It specifies an output file name for
+the LAMMPS data file that will be produced.
+
+For periodic systems, the -pbc switch is required.  It specifies the
+periodic box size for each dimension (x,y,z).  For a Tinker simulation
+these are specified in the KEY file.
+
+NOTE: What about a system with a free surface.  What about a triclinic
+box.
+
+The -bitorsion switch is only needed if the system contains Tinker
+bitorsion interactions.  The data for each type of bitorsion
+interaction will be written to the specified file, and read by the
+:doc:`fix amoeba/bitorsion <fix_amoeba_bitorsion>` command.  The data
+includes 2d arrays of values to which splines are fit, and thus is not
+compatible with the LAMMPS data file format.
 
 ----------
 
diff --git a/doc/src/angle_amoeba.rst b/doc/src/angle_amoeba.rst
new file mode 100644
index 0000000000..9a20299f45
--- /dev/null
+++ b/doc/src/angle_amoeba.rst
@@ -0,0 +1,137 @@
+.. index:: angle_style amoeba
+
+angle_style amoeba command
+==========================
+
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   angle_style amoeba
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   angle_style amoeba
+   angle_coeff * 75.0 -25.0 1.0 0.3 0.02 0.003
+   angle_coeff * ba 3.6551 24.895 1.0119 1.5228
+   angle_coeff * ub -7.6 1.5537
+
+Description
+"""""""""""
+
+The *amoeba* angle style uses the potential
+
+.. math::
+
+   E & = E_a + E_{ba} + E_{ub} \\
+   E_a = K_2\left(\theta - \theta_0\right)^2 + K_3\left(\theta - \theta_0\right)^3 + K_4\left(\theta - \theta_0\right)^4 + K_5\left(\theta - \theta_0\right)^5 + K_6\left(\theta - \theta_0\right)^6
+   E_{ba} & = N_1 (r_{ij} - r_1) (\theta - \theta_0) + N_2(r_{jk} - r_2)(\theta - \theta_0)
+   E_{ub} & = K_{ub} (r_{ik} - r_{ub})^2)
+
+where :math:`E_a` is the angle term, :math:`E_{ba}` is a bond-angle
+term, ::math:`E_{ub}` is a Urey-Bradley bond term, :math:`\theta_0` is
+the equilibrium angle, :math:`r_1` and :math:`r_2` are the equilibrium
+bond lengths, and :math:`r_{ub}` is the equilibrium Urey-Bradley bond
+length between atoms I and K in the angle IJK.
+
+These formulas match how the Tinker MD code does its angle
+calculations for the AMOEBA and HIPPO force fields.  See the
+doc:`Howto amoeba <howto_ameoba>` doc page for more information about
+the implemention of AMOEBA and HIPPO in LAMMPS.
+
+Note that the :math:`E_a` and :math:`E_{ba}` formulas are identical to
+those used for the :doc:`angle_style class2/p6 <angle_class2_p6>`
+command, however there is no bond-bond cross term formula for
+:math:`E_{bb}`.  Additionally, there is a :math:`E_{ub}` term for a
+Urey-Bradley bond.  It is effectively a harmonic bond between the I
+and K atoms of angle IJK, even though that bond is not enumerated in
+the "Bonds" section of the data file.
+
+There are also two ways that Tinker computes the angle :math:`\theta`
+in the :math:`E_a` formula.  The first is the standard way of treating
+IJK as an "in-plane" angle.  The second is an "out-of-plane" method
+which Tinker may use if the center atom J in the angle is bonded to
+one additional atom in addition to I and K.  In this case, all 4 atoms
+are used to compute the :math:`E_a` formula, resulting in forces on
+all 4 atoms.  In the Tinker PRM file, these 2 options are denoted by
+"angle" versus "anglep" entries in the "Angle Bending Parameters"
+section of the PRM force field file.  The *pflag* coefficient
+described below selects between the 2 options.
+
+----------
+
+
+Coefficients for the :math:`E_a`, :math:`E_{bb}`, and :math:`E_{ub}`
+formulas must be defined for each angle type via the :doc:`angle_coeff
+<angle_coeff>` command as in the example above, or in the data file or
+restart files read by the :doc:`read_data <read_data>` or
+:doc:`read_restart <read_restart>` commands.
+
+These are the 8 coefficients for the :math:`E_a` formula:
+
+* pflag = 0 or 1
+* ublag = 0 or 1
+* :math:`\theta_0` (degrees)
+* :math:`K_2` (energy)
+* :math:`K_3` (energy)
+* :math:`K_4` (energy)
+* :math:`K_5` (energy)
+* :math:`K_6` (energy)
+
+A pflag value of 0 vs 1 selects between the "in-plane" and
+"out-of-plane" options described above.  Ubflag is 1 if there is a
+Urey-Bradley term associated with this angle type, else it is 0.
+:math:`\theta_0` is specified in degrees, but LAMMPS converts it to
+radians internally; hence the various :math:`K` are effectively energy
+per radian\^2 or radian\^3 or radian\^4 or radian\^5 or radian\^6.
+
+For the :math:`E_{ba}` formula, each line in a :doc:`angle_coeff
+<angle_coeff>` command in the input script lists 5 coefficients, the
+first of which is "ba" to indicate they are BondAngle coefficients.
+In a data file, these coefficients should be listed under a "BondAngle
+Coeffs" heading and you must leave out the "ba", i.e. only list 4
+coefficients after the angle type.
+
+* ba
+* :math:`N_1` (energy/distance\^2)
+* :math:`N_2` (energy/distance\^2)
+* :math:`r_1` (distance)
+* :math:`r_2` (distance)
+
+The :math:`\theta_0` value in the :math:`E_{ba}` formula is not specified,
+since it is the same value from the :math:`E_a` formula.
+
+For the :math:`E_{ub}` formula, each line in a :doc:`angle_coeff
+<angle_coeff>` command in the input script lists 3 coefficients, the
+first of which is "ub" to indicate they are UreyBradley coefficients.
+In a data file, these coefficients should be listed under a
+"UreyBradley Coeffs" heading and you must leave out the "ub",
+i.e. only list 2 coefficients after the angle type.
+
+* ub
+* :math:`K_{ub}` (energy/distance\^2)
+* :math:`r_{ub}` (distance)
+
+----------
+
+Restrictions
+""""""""""""
+
+This angle style can only be used if LAMMPS was built with the AMOEBA
+package.  See the :doc:`Build package <Build_package>` doc page for
+more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`angle_coeff <angle_coeff>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/angle_class2.rst b/doc/src/angle_class2.rst
index f257d96dc3..418df242aa 100644
--- a/doc/src/angle_class2.rst
+++ b/doc/src/angle_class2.rst
@@ -24,7 +24,7 @@ Examples
 .. code-block:: LAMMPS
 
    angle_style class2
-   angle_coeff * 75.0
+   angle_coeff * 75.0 25.0 0.3 0.002
    angle_coeff 1 bb 10.5872 1.0119 1.5228
    angle_coeff * ba 3.6551 24.895 1.0119 1.5228
 
diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst
index 0715625d45..88b135918a 100644
--- a/doc/src/angle_style.rst
+++ b/doc/src/angle_style.rst
@@ -73,6 +73,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist.
 * :doc:`zero <angle_zero>` - topology but no interactions
 * :doc:`hybrid <angle_hybrid>` - define multiple styles of angle interactions
 
+* :doc:`amoeba <angle_amoeba>` - AMOEBA angle
 * :doc:`charmm <angle_charmm>` - CHARMM angle
 * :doc:`class2 <angle_class2>` - COMPASS (class 2) angle
 * :doc:`class2/p6 <angle_class2>` - COMPASS (class 2) angle expanded to 6th order
diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst
index bade8c2f79..55b661555b 100644
--- a/doc/src/atom_style.rst
+++ b/doc/src/atom_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    atom_style style args
 
-* style = *angle* or *atomic* or *body* or *bond* or *charge* or *dipole* or  *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *spin* or *tdpd* or *tri* or *template* or *hybrid*
+* style = *amoeba* or *angle* or *atomic* or *body* or *bond* or *charge* or *dipole* or  *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *spin* or *tdpd* or *tri* or *template* or *hybrid*
 
   .. parsed-literal::
 
@@ -77,6 +77,8 @@ coordinates, velocities, atom IDs and types.  See the
 :doc:`set <set>` commands for info on how to set these various
 quantities.
 
++--------------+-----------------------------------------------------+--------------------------------------+
+| *amoeba*     | molecular + charge + 1/5 neighbors                  | AMOEBA/HIPPO polarized force fields  |
 +--------------+-----------------------------------------------------+--------------------------------------+
 | *angle*      | bonds and angles                                    | bead-spring polymers with stiffness  |
 +--------------+-----------------------------------------------------+--------------------------------------+
@@ -134,15 +136,18 @@ quantities.
 .. note::
 
    It is possible to add some attributes, such as a molecule ID, to
-   atom styles that do not have them via the :doc:`fix property/atom <fix_property_atom>` command.  This command also
-   allows new custom attributes consisting of extra integer or
-   floating-point values to be added to atoms.  See the :doc:`fix property/atom <fix_property_atom>` page for examples of cases
-   where this is useful and details on how to initialize, access, and
-   output the custom values.
+   atom styles that do not have them via the :doc:`fix property/atom
+   <fix_property_atom>` command.  This command also allows new custom
+   attributes consisting of extra integer or floating-point values to
+   be added to atoms.  See the :doc:`fix property/atom
+   <fix_property_atom>` page for examples of cases where this is
+   useful and details on how to initialize, access, and output the
+   custom values.
 
 All of the above styles define point particles, except the *sphere*,
 *ellipsoid*, *electron*, *peri*, *wavepacket*, *line*, *tri*, and
-*body* styles, which define finite-size particles.  See the :doc:`Howto spherical <Howto_spherical>` page for an overview of using
+*body* styles, which define finite-size particles.  See the
+:doc:`Howto spherical <Howto_spherical>` page for an overview of using
 finite-size particle models with LAMMPS.
 
 All of the point-particle styles assign mass to particles on a
@@ -266,16 +271,17 @@ showing the use of the *template* atom style versus *molecular*.
 
 .. note::
 
-   When using the *template* style with a :doc:`molecule template <molecule>` that contains multiple molecules, you should
-   insure the atom types, bond types, angle_types, etc in all the
-   molecules are consistent.  E.g. if one molecule represents H2O and
-   another CO2, then you probably do not want each molecule file to
-   define 2 atom types and a single bond type, because they will conflict
-   with each other when a mixture system of H2O and CO2 molecules is
-   defined, e.g. by the :doc:`read_data <read_data>` command.  Rather the
-   H2O molecule should define atom types 1 and 2, and bond type 1.  And
-   the CO2 molecule should define atom types 3 and 4 (or atom types 3 and
-   2 if a single oxygen type is desired), and bond type 2.
+   When using the *template* style with a :doc:`molecule template
+   <molecule>` that contains multiple molecules, you should insure the
+   atom types, bond types, angle_types, etc in all the molecules are
+   consistent.  E.g. if one molecule represents H2O and another CO2,
+   then you probably do not want each molecule file to define 2 atom
+   types and a single bond type, because they will conflict with each
+   other when a mixture system of H2O and CO2 molecules is defined,
+   e.g. by the :doc:`read_data <read_data>` command.  Rather the H2O
+   molecule should define atom types 1 and 2, and bond type 1.  And
+   the CO2 molecule should define atom types 3 and 4 (or atom types 3
+   and 2 if a single oxygen type is desired), and bond type 2.
 
 For the *body* style, the particles are arbitrary bodies with internal
 attributes defined by the "style" of the bodies, which is specified by
@@ -352,6 +358,8 @@ Many of the styles listed above are only enabled if LAMMPS was built
 with a specific package, as listed below.  See the :doc:`Build package
 <Build_package>` page for more info.
 
+The *amoeba* style is part of the AMOEBA package.
+
 The *angle*, *bond*, *full*, *molecular*, and *template* styles are
 part of the MOLECULE package.
 
@@ -363,9 +371,11 @@ The *dipole* style is part of the DIPOLE package.
 
 The *peri* style is part of the PERI package for Peridynamics.
 
-The *oxdna* style is part of the CG-DNA package for coarse-grained simulation of DNA and RNA.
+The *oxdna* style is part of the CG-DNA package for coarse-grained
+simulation of DNA and RNA.
 
-The *electron* style is part of the EFF package for :doc:`electronic force fields <pair_eff>`.
+The *electron* style is part of the EFF package for :doc:`electronic
+force fields <pair_eff>`.
 
 The *dpd* style is part of the DPD-REACT package for dissipative
 particle dynamics (DPD).
@@ -376,7 +386,8 @@ dissipative particle dynamics (mDPD), and transport dissipative particle
 dynamics (tDPD), respectively.
 
 The *sph* style is part of the SPH package for smoothed particle
-hydrodynamics (SPH).  See `this PDF guide <PDF/SPH_LAMMPS_userguide.pdf>`_ to using SPH in LAMMPS.
+hydrodynamics (SPH).  See `this PDF guide
+<PDF/SPH_LAMMPS_userguide.pdf>`_ to using SPH in LAMMPS.
 
 The *mesont* style is part of the MESONT package.
 
diff --git a/doc/src/fix.rst b/doc/src/fix.rst
index 81c0c87320..9e9089b312 100644
--- a/doc/src/fix.rst
+++ b/doc/src/fix.rst
@@ -170,6 +170,8 @@ accelerated styles exist.
 * :doc:`adapt/fep <fix_adapt_fep>` - enhanced version of fix adapt
 * :doc:`addforce <fix_addforce>` - add a force to each atom
 * :doc:`addtorque <fix_addtorque>` - add a torque to a group of atoms
+* :doc:`amoeba/bitorsion <fix_amoeba_bitorsion>` - torsion/torsion terms in AMOEBA force field
+* :doc:`amoeba/pitorsion <fix_amoeba_pitorsion>` - 6-body terms in AMOEBA force field
 * :doc:`append/atoms <fix_append_atoms>` - append atoms to a running simulation
 * :doc:`atc <fix_atc>` - initiates a coupled MD/FE simulation
 * :doc:`atom/swap <fix_atom_swap>` - Monte Carlo atom type swapping
@@ -194,7 +196,7 @@ accelerated styles exist.
 * :doc:`box/relax <fix_box_relax>` - relax box size during energy minimization
 * :doc:`charge/regulation <fix_charge_regulation>` - Monte Carlo sampling of charge regulation
 * :doc:`client/md <fix_client_md>` - MD client for client/server simulations
-* :doc:`cmap <fix_cmap>` - enables CMAP cross-terms of the CHARMM force field
+* :doc:`cmap <fix_cmap>` - CMAP torsion/torsion terms in CHARMM force field
 * :doc:`colvars <fix_colvars>` - interface to the collective variables "Colvars" library
 * :doc:`controller <fix_controller>` - apply control loop feedback mechanism
 * :doc:`deform <fix_deform>` - change the simulation box size/shape
diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst
new file mode 100644
index 0000000000..b05c2128d6
--- /dev/null
+++ b/doc/src/fix_amoeba_bitorsion.rst
@@ -0,0 +1,167 @@
+.. index:: fix amoeba/bitorsion
+
+fix amoeba/bitorsion command
+================
+
+Syntax
+""""""
+
+.. parsed-literal::
+
+   fix ID group-ID ameoba/bitorsion filename
+
+* ID, group-ID are documented in :doc:`fix <fix>` command
+* amoeba/bitorsion = style name of this fix command
+* filename = force-field file with AMOEBA bitorsion coefficients
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   fix            bit all amoeba/bitorsion bitorsion.ubiquitin.data
+   read_data      proteinX.data fix bit bitorsions BiTorsions
+   fix_modify     bit energy yes
+
+Description
+"""""""""""
+
+This command enables 5-body torsion/torsion interactions to be added
+to simulations which use the AMOEBA and HIPPO force fields.  It
+matches how the Tinker MD code computes its torsion/torsion
+interactions for the AMOEBA and HIPPO force fields.  See the
+doc:`Howto amoeba <howto_ameoba>` doc page for more information about
+the implemention of AMOEBA and HIPPO in LAMMPS.
+
+Bitorsion interactions add additional potential energy contributions
+to pairs of overlapping phi-psi dihedrals of amino-acids, which are
+important to properly represent their conformational behavior.
+
+The examples/amoeba directory has a sample input script and data file
+for ubiquitin, which illustrates use of the fix amoeba/bitorsion
+command.
+
+As in the example above, this fix should be used before reading a data
+file that contains a listing of bitorsion interactions.  The
+*filename* specified should contain the bitorsion parameters for the
+AMOEBA or HIPPO force field.
+
+The data file read by the "read_data" must contain the topology of all
+the bitorsion interactions, similar to the topology data for bonds,
+angles, dihedrals, etc.  Specially it should have a line like this in
+its header section:
+
+.. parsed-literal::
+
+   N bitorsions
+
+where N is the number of bitorsion 5-body interactions.  It should
+also have a section in the body of the data file like this with N
+lines:
+
+.. parsed-literal::
+
+   BiTorsions
+
+          1       1       8      10      12      18      20
+          2       5      18      20      22      25      27
+          [...]
+          N       3     314     315     317      318    330
+
+The first column is an index from 1 to N to enumerate the bitorsion
+5-atom tuples; it is ignored by LAMMPS.  The second column is the
+"type" of the interaction; it is an index into the bitorsion force
+field file.  The remaining 5 columns are the atom IDs of the atoms in
+the two 4-atom dihedrals that overlap to create the bitorsion 5-body
+interaction.  Note that the "bitorsions" and "BiTorsions" keywords for
+the header and body sections match those specified in the read_data
+command following the data file name; see the :doc:`read_data
+<read_data>` page for more details.
+
+The data file should be generated by using the
+tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS
+data file from Tinker input files, including its PRM file which
+contains the parameters necessary for computing bitorsion
+interactions.  The script must be invoked with the optional
+"-bitorsion" flag to do this; see the example for the ubiquitin system
+in the tools/tinker/README file.  The same conversion script also
+creates the file of bitorsion coefficient data which is read by this
+command.
+
+The potential energy associated with bitorsion interactions can be
+output as described below.  It can also be included in the total
+potential energy of the system, as output by the :doc:`thermo_style
+<thermo_style>` command, if the :doc:`fix_modify energy <fix_modify>`
+command is used, as in the example above.  See the note below about
+how to include the bitorsion energy when performing an :doc:`energy
+minimization <minimize>`.
+
+----------
+
+Restart, fix_modify, output, run start/stop, minimize info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+This fix writes the list of bitorsion interactions to :doc:`binary
+restart files <restart>`.  See the :doc:`read_restart <read_restart>`
+command for info on how to re-specify a fix in an input script that
+reads a restart file, so that the operation of the fix continues in an
+uninterrupted fashion.
+
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy of the bitorsion interactions to
+both the global potential energy and peratom potential energies of the
+system as part of :doc:`thermodynamic output <thermo_style>` or output
+by the :doc:`compute pe/atom <compute_pe_atom>` command.  The default
+setting for this fix is :doc:`fix_modify energy yes <fix_modify>`.
+
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the bitorsion interactions to
+both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the potential
+energy discussed above.  The scalar value calculated by this fix is
+"extensive".
+
+No parameter of this fix can be used with the *start/stop* keywords of
+the :doc:`run <run>` command.
+
+The forces due to this fix are imposed during an energy minimization,
+invoked by the :doc:`minimize <minimize>` command.
+
+The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
+
+.. note::
+
+   For energy minimization, if you want the potential energy
+   associated with the bitorsion terms forces to be included in the
+   total potential energy of the system (the quantity being
+   minimized), you MUST not disable the :doc:`fix_modify <fix_modify>`
+   *energy* option for this fix.
+
+Restrictions
+""""""""""""
+
+To function as expected this fix command must be issued *before* a
+:doc:`read_data <read_data>` command but *after* a :doc:`read_restart
+<read_restart>` command.
+
+This fix can only be used if LAMMPS was built with the AMOEBA package.
+See the :doc:`Build package <Build_package>` page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`fix_modify <fix_modify>`, :doc:`read_data <read_data>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst
new file mode 100644
index 0000000000..b80ca3a285
--- /dev/null
+++ b/doc/src/fix_amoeba_pitorsion.rst
@@ -0,0 +1,186 @@
+.. index:: fix amoeba/pitorsion
+
+fix amoeba/pitorsion command
+================
+
+Syntax
+""""""
+
+.. parsed-literal::
+
+   fix ID group-ID ameoba/pitorsion
+
+* ID, group-ID are documented in :doc:`fix <fix>` command
+* amoeba/pitorsion = style name of this fix command
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   fix            pit all amoeba/pitorsion
+   read_data      proteinX.data fix pit "pitorsion types" "PiTorsion Coeffs" &
+                  fix pit pitorsions PiTorsions
+   fix_modify     pit energy yes
+
+Description
+"""""""""""
+
+This command enables 6-body pitorsion interactions to be added to
+simulations which use the AMOEBA and HIPPO force fields.  It matches
+how the Tinker MD code computes its pitorsion interactions for the
+AMOEBA and HIPPO force fields.  See the doc:`Howto amoeba
+<howto_ameoba>` doc page for more information about the implemention
+of AMOEBA and HIPPO in LAMMPS.
+
+Pitorsion interactions add additional potential energy contributions
+to 6-tuples of atoms IJKLMN which have a bond between atoms K and L,
+where both K and L are additionally bonded to exactly two other atoms.
+Namely K is also bonded to I and J.  And L is also bonded to M and N.
+
+The examples/amoeba directory has a sample input script and data file
+for ubiquitin, which illustrates use of the fix amoeba/pitorsion
+command.
+
+As in the example above, this fix should be used before reading a data
+file that contains a listing of pitorsion interactions.  The
+*filename* specified should contain the pitorsion parameters for the
+AMOEBA or HIPPO force field.
+
+The data file read by the "read_data" must contain the topology of all
+the pitorsion interactions, similar to the topology data for bonds,
+angles, dihedrals, etc.  Specially it should have two lines like these
+in its header section:
+
+.. parsed-literal::
+
+   M pitorsion types
+   N pitorsions
+
+where N is the number of pitorsion 5-body interactions and M is the
+number of pitorsion types.  It should also have two sections in the body
+of the data file like these with M and N lines:
+
+.. parsed-literal::
+
+   PiTorsion Coeffs
+
+          1 6.85
+          2 10.2
+          [...]
+          M 6.85
+
+.. parsed-literal::
+
+   PiTorsions
+
+          1       1       8      10      12      18      20
+          2       5      18      20      22      25      27
+          [...]
+          N       3     314     315     317      318    330
+
+For PiTorsion Coeffs, the first column is an index from 1 to M to
+enumerate the pitorsion types.  The second column is the single
+coefficient needed for each type.
+
+For PiTorsions, the first column is an index from 1 to N to enumerate
+the pitorsion 5-atom tuples; it is ignored by LAMMPS.  The second
+column is the "type" of the interaction; it is an index into the
+PiTorsion Coeffs.  The remaining 5 columns are the atom IDs of the
+atoms in the two 4-atom dihedrals that overlap to create the pitorsion
+5-body interaction.  
+
+Note that the "pitorsion types" and "pitorsions" and "PiTorsion
+Coeffs" and "PiTorsions" keywords for the header and body sections
+match those specified in the read_data command following the data file
+name; see the :doc:`read_data <read_data>` page for more details.
+
+A data file containing pitorsion 6-body interactions can be generated
+from using the tinker2lmp.py script in the tools/tinker directory of
+the LAMMPS distribution.  See the examples for its use for the
+ubiquitin system in the tools/tinker/README file.
+
+The data file should be generated by using the
+tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS
+data file from Tinker input files, including its PRM file which
+contains the parameters necessary for computing pitorsion
+interactions.  See the example for the ubiquitin system in the
+tools/tinker/README file.
+
+The potential energy associated with pitorsion interactions can be
+output as described below.  It can also be included in the total
+potential energy of the system, as output by the :doc:`thermo_style
+<thermo_style>` command, if the :doc:`fix_modify energy <fix_modify>`
+command is used, as in the example above.  See the note below about
+how to include the pitorsion energy when performing an :doc:`energy
+minimization <minimize>`.
+
+----------
+
+Restart, fix_modify, output, run start/stop, minimize info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+This fix writes the list of pitorsion interactions to :doc:`binary
+restart files <restart>`.  See the :doc:`read_restart <read_restart>`
+command for info on how to re-specify a fix in an input script that
+reads a restart file, so that the operation of the fix continues in an
+uninterrupted fashion.
+
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy of the pitorsion interactions to
+both the global potential energy and peratom potential energies of the
+system as part of :doc:`thermodynamic output <thermo_style>` or output
+by the :doc:`compute pe/atom <compute_pe_atom>` command.  The default
+setting for this fix is :doc:`fix_modify energy yes <fix_modify>`.
+
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the pitorsion interactions to
+both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the potential
+energy discussed above.  The scalar value calculated by this fix is
+"extensive".
+
+No parameter of this fix can be used with the *start/stop* keywords of
+the :doc:`run <run>` command.
+
+The forces due to this fix are imposed during an energy minimization,
+invoked by the :doc:`minimize <minimize>` command.
+
+The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
+
+.. note::
+
+   For energy minimization, if you want the potential energy
+   associated with the pitorsion terms forces to be included in the
+   total potential energy of the system (the quantity being
+   minimized), you MUST not disable the :doc:`fix_modify <fix_modify>`
+   *energy* option for this fix.
+
+Restrictions
+""""""""""""
+
+To function as expected this fix command must be issued *before* a
+:doc:`read_data <read_data>` command but *after* a :doc:`read_restart
+<read_restart>` command.
+
+This fix can only be used if LAMMPS was built with the AMOEBA package.
+See the :doc:`Build package <Build_package>` page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`fix_modify <fix_modify>`, :doc:`read_data <read_data>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/fix_cmap.rst b/doc/src/fix_cmap.rst
index 6475e538a2..19d8cd2d52 100644
--- a/doc/src/fix_cmap.rst
+++ b/doc/src/fix_cmap.rst
@@ -26,13 +26,13 @@ Examples
 Description
 """""""""""
 
-This command enables CMAP cross-terms to be added to simulations which
-use the CHARMM force field.  These are relevant for any CHARMM model
-of a peptide or protein sequences that is 3 or more amino-acid
-residues long; see :ref:`(Buck) <Buck>` and :ref:`(Brooks) <Brooks2>`
-for details, including the analytic energy expressions for CMAP
-interactions.  The CMAP cross-terms add additional potential energy
-contributions to pairs of overlapping phi-psi dihedrals of
+This command enables CMAP 5-body interactions to be added to
+simulations which use the CHARMM force field.  These are relevant for
+any CHARMM model of a peptide or protein sequences that is 3 or more
+amino-acid residues long; see :ref:`(Buck) <Buck>` and :ref:`(Brooks)
+<Brooks2>` for details, including the analytic energy expressions for
+CMAP interactions.  The CMAP 5-body terms add additional potential
+energy contributions to pairs of overlapping phi-psi dihedrals of
 amino-acids, which are important to properly represent their
 conformational behavior.
 
@@ -47,15 +47,15 @@ lammps/potentials directory: charmm22.cmap and charmm36.cmap.
 
 The data file read by the "read_data" must contain the topology of all
 the CMAP interactions, similar to the topology data for bonds, angles,
-dihedrals, etc.  Specially it should have a line like this
-in its header section:
+dihedrals, etc.  Specially it should have a line like this in its
+header section:
 
 .. parsed-literal::
 
    N crossterms
 
-where N is the number of CMAP cross-terms.  It should also have a section
-in the body of the data file like this with N lines:
+where N is the number of CMAP 5-body interactions.  It should also
+have a section in the body of the data file like this with N lines:
 
 .. parsed-literal::
 
@@ -66,28 +66,29 @@ in the body of the data file like this with N lines:
           [...]
           N       3     314     315     317      318    330
 
-The first column is an index from 1 to N to enumerate the CMAP terms;
-it is ignored by LAMMPS.  The second column is the "type" of the
-interaction; it is an index into the CMAP force field file.  The
+The first column is an index from 1 to N to enumerate the CMAP 5-atom
+tuples; it is ignored by LAMMPS.  The second column is the "type" of
+the interaction; it is an index into the CMAP force field file.  The
 remaining 5 columns are the atom IDs of the atoms in the two 4-atom
-dihedrals that overlap to create the CMAP 5-body interaction.  Note
-that the "crossterm" and "CMAP" keywords for the header and body
-sections match those specified in the read_data command following the
-data file name; see the :doc:`read_data <read_data>` page for
-more details.
+dihedrals that overlap to create the CMAP interaction.  Note that the
+"crossterm" and "CMAP" keywords for the header and body sections match
+those specified in the read_data command following the data file name;
+see the :doc:`read_data <read_data>` page for more details.
 
-A data file containing CMAP cross-terms can be generated from a PDB
-file using the charmm2lammps.pl script in the tools/ch2lmp directory
-of the LAMMPS distribution.  The script must be invoked with the
-optional "-cmap" flag to do this; see the tools/ch2lmp/README file for
-more information.
+A data file containing CMAP 5-body interactions can be generated from
+a PDB file using the charmm2lammps.pl script in the tools/ch2lmp
+directory of the LAMMPS distribution.  The script must be invoked with
+the optional "-cmap" flag to do this; see the tools/ch2lmp/README file
+for more information.  The same conversion script also creates the
+file of CMAP coefficient data which is read by this command.
 
 The potential energy associated with CMAP interactions can be output
 as described below.  It can also be included in the total potential
-energy of the system, as output by the
-:doc:`thermo_style <thermo_style>` command, if the :doc:`fix_modify energy <fix_modify>` command is used, as in the example above.  See
-the note below about how to include the CMAP energy when performing an
-:doc:`energy minimization <minimize>`.
+energy of the system, as output by the :doc:`thermo_style
+<thermo_style>` command, if the :doc:`fix_modify energy <fix_modify>`
+command is used, as in the example above.  See the note below about
+how to include the CMAP energy when performing an :doc:`energy
+minimization <minimize>`.
 
 ----------
 
@@ -134,10 +135,11 @@ outermost level.
 
 .. note::
 
-   If you want the potential energy associated with the CMAP terms
-   forces to be included in the total potential energy of the system
-   (the quantity being minimized), you MUST not disable the
-   :doc:`fix_modify <fix_modify>` *energy* option for this fix.
+   For energy minimization, if you want the potential energy
+   associated with the CMAP terms forces to be included in the total
+   potential energy of the system (the quantity being minimized), you
+   MUST not disable the :doc:`fix_modify <fix_modify>` *energy* option
+   for this fix.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/improper_amoeba.rst b/doc/src/improper_amoeba.rst
new file mode 100644
index 0000000000..75f32abaf7
--- /dev/null
+++ b/doc/src/improper_amoeba.rst
@@ -0,0 +1,77 @@
+.. index:: improper_style amoeba
+
+improper_style harmonic command
+===============================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   improper_style amoeba
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   improper_style amoeba
+   improper_coeff 1 49.6
+
+Description
+"""""""""""
+
+The *amoeba* improper style uses the potential
+
+.. math::
+
+   E = K (\chi)^2
+
+where :math:`\chi` is the improper angle and :math:`K` is a prefactor.
+Note that the usual 1/2 factor is included in :math:`K`.
+
+This formula seems like a simplified version of the formula for the
+:doc:`improper_style harmonic <improper_harmonic>` command with
+:math:`\chi_0` = 0.0.  However the computation of the angle
+:math:`\chi` is done differently to match how the Tinker MD code
+computes its out-of-plane improper for the AMOEBA and HIPPO force
+fields.  See the doc:`Howto amoeba <howto_ameoba>` doc page for more
+information about the implemention of AMOEBA and HIPPO in LAMMPS.
+
+If the 4 atoms in an improper quadruplet (listed in the data file read
+by the :doc:`read_data <read_data>` command) are ordered I,J,K,L then
+atoms I,K,L form a plane and atom J is out-of-place.  The angle
+:math:`\chi_0` is computed as the Allinger angle which is defined as
+the angle between the plane of I,K,L, and the vector from atom I to
+atom J.
+
+The following coefficient must be defined for each improper type via
+the :doc:`improper_coeff <improper_coeff>` command as in the example
+above, or in the data file or restart files read by the
+:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
+commands:
+
+* :math:`K` (energy)
+
+Note that the angle :math:`\chi` is computed in radians; hence
+:math:`K` is effectively energy per radian\^2.
+
+----------
+
+Restrictions
+""""""""""""
+
+This improper style can only be used if LAMMPS was built with the
+AMOEBA package.  See the :doc:`Build package <Build_package>` doc page
+for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`improper_coeff <improper_coeff>`, `improper_harmonic
+:doc:<improper_harmonic>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/improper_style.rst b/doc/src/improper_style.rst
index ca7c31a923..3fd7eeb1e8 100644
--- a/doc/src/improper_style.rst
+++ b/doc/src/improper_style.rst
@@ -77,6 +77,7 @@ more of (g,i,k,o,t) to indicate which accelerated styles exist.
 * :doc:`zero <improper_zero>` - topology but no interactions
 * :doc:`hybrid <improper_hybrid>` - define multiple styles of improper interactions
 
+* :doc:`amoeba <improper_amoeba>` - AMOEBA out-of-plane improper
 * :doc:`class2 <improper_class2>` - COMPASS (class 2) improper
 * :doc:`cossq <improper_cossq>` - improper with a cosine squared term
 * :doc:`cvff <improper_cvff>` - CVFF improper
diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
index 67c8e02557..c301caa332 100644
--- a/doc/src/pair_amoeba.rst
+++ b/doc/src/pair_amoeba.rst
@@ -33,100 +33,73 @@ Examples
 Additional info
 """""""""""""""
 
-doc:`Howto amoeba <howto_ameoba>`
-doc:`bond_style amoeba <bond_amoeba>`
-doc:`angle_style amoeba <angle_amoeba>`
-doc:`dihedral_style amoeba <dihedral_amoeba>`
-examples/amoeba
-tools/amoeba
-potentials/\*.prm.ameoba
-potentials/\*.key.ameoba
-potentials/\*.prm.hippo
-potentials/\*.key.hippo
+* doc:`Howto amoeba <howto_ameoba>`
+* examples/amoeba
+* tools/amoeba
+* potentials/*.amoeba
+* potentials/*.hippo
 
 Description
 """""""""""
 
-NOTE: edit this paragraph however you wish including adding or changing
-citations (see bottom of this file)
-
 The *amoeba* style computes the AMOEBA polarizeable field formulated
-by Jay Ponder's group at U Washington at St Louis :ref:`(Ren)
-<amoeba-Ren>`, :ref:`(Shi) <amoeba-Shi>`.  The *hippo* style
-computes the HIPPO polarizeable force field , an extension to AMOEBA,
-formulated by Josh Rackers and collaborators in the Ponder group
-:ref:`(Rackers) <amoeba-Rackers>`.  
+by Jay Ponder's group at the U Washington at St Louis :ref:`(Ren)
+<amoeba-Ren>`, :ref:`(Shi) <amoeba-Shi>`.  The *hippo* style computes
+the HIPPO polarizeable force field, an extension to AMOEBA, formulated
+by Josh Rackers and collaborators in the Ponder group :ref:`(Rackers)
+<amoeba-Rackers>`.
 
 These force fields can be used when polarization effects are desired
 in simulations of water, organic molecules, and biomolecules including
-proteins, provided that parameterizations (force field files) are
-available for the systems you are interested in.  Files in the LAMMPS
-potentials with a "amoeba" or "hippo" suffix can be used.  The Tinker
-distribution and website may have other such files.
+proteins, provided that parameterizations (Tinker PRM force field
+files) are available for the systems you are interested in.  Files in
+the LAMMPS potentials directory with a "amoeba" or "hippo" suffix can
+be used.  The Tinker distribution and website have additional force
+field files as well.
 
-NOTE: replace these LaTeX formulas with a list of AMOEBA and HIPPO
-terms in some simple notation.  If desired, a more detailed
-mathematical expression for each term could also be included below
-the initial 2 formulas.
-
-The AMOEBA force field can be written as a collection of terms
+As discussed on the doc:`Howto amoeba <howto_ameoba>` doc page, the
+intermolecular (non-bonded) portion of the AMOEBA force field contains
+these terms:
 
 .. math::
 
-   E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
-       \left(\frac{\sigma}{r}\right)^6 \right]
-                       \qquad r < r_c
+   U_{amoeba} = U_{hal} + U_{multipole} + U_{polar}
 
-:math:`r_c` is the cutoff, blah is the dipole, etc
-
-The HIPPO force field is similar but alters some of the terms
+while the HIPPO force field contains these terms:
 
 .. math::
 
-   E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
-       \left(\frac{\sigma}{r}\right)^6 \right]
-                       \qquad r < r_c
+   U_{hippo} = U_{repulsion} + U_{dispersion} + U_{multipole} + U_{polar} + U_{qxfer}
 
-:math:`r_c` is the cutoff, blah is the dipole, etc
+Conceptually, these terms compute the following interactions:
+ 
+* :math:`U_{hal}` = buffered 14-7 van der Waals with offsets applied to hydrogen atoms
+* :math:`U_{repulsion}` = Pauli repulsion due to rearrangement of electron density
+* :math:`U_{dispersion}` = dispersion between correlated, instantaneous induced dipole moments
+* :math:`U_{multipole}` = electrostatics between permanent point charges, dipoles, and quadrupoles
+* :math:`U_{polar}` = electronic polarization bewteen induced point dipoles
+* :math:`U_{qxfer}` = charge transfer effects
 
-NOTE: Add a sentence for each term to explain what physical effects
-the FFs are encoding.  E.g. The polar term iteratively computes an
-induced dipole for each atom, then calculates dipole-dipole
-interactions ...
-
-See the AMOEBA and HIPPO papers for further details.
+Note that the AMOEBA versus HIPPO force fields typically compute the
+same term differently using their own formulas.  The references on
+this doc page give full details for both force fields.
 
 .. note::
 
   The AMOEBA and HIPPO force fields compute long-range charge, dipole,
-  and quadrupole interactions (NOTE: also long-range dispersion?).
-  However, unlike other models with long-range interactions in LAMMPS,
-  this does not require use of a KSpace style via the
+  and quadrupole interactions as well as long-range dispersion
+  effects.  However, unlike other models with long-range interactions
+  in LAMMPS, this does not require use of a KSpace style via the
   :doc:`kspace_style <kspace_style>` command.  That is because for
   AMOEBA and HIPPO the long-range computations are intertwined with
-  the pairwise compuations.  So these pair style include both short-
+  the pairwise computations.  So these pair style include both short-
   and long-range computations.  This means the energy and virial
   computed by the pair style as well as the "Pair" timing reported by
-  LAMMPS will include the long-range components.
-
-.. note::
-
-  As explained on the :doc:`Howto amoeba <howto_ameoba>` doc page, use
-  of these pair styles to run a simulation with the AMOEBA or HIPPO
-  force fields requires your input script to use the :doc:`atom_style
-  hybrid full amoeba <atom_style>` atom style, AMOEBA versions of
-  bond/angle/dihedral styles, the :doc:`special_bonds one/five
-  <special_bonds>` option, and the :doc:`fix property/atom one/five
-  <fix_property>` command to define several additional per-atom
-  properties.  The latter requires a "Tinker Types" section be
-  included in the LAMMPS data file.  This can be auto-generated using
-  the tools/amoeba/tinker2lmp.py Python script.  See the :doc:`Howto
-  amoeba <howto_ameoba>` doc page and tools/amoeba/README file for
-  details on using that tool.
+  LAMMPS will include the long-range calculations.
 
 The implementation of the AMOEBA and HIPPO force fields in LAMMPS was
-done using code provided by the Ponder group from their `Tinker MD
-code <https://dasher.wustl.edu/tinker/>`_ written in F90.
+done using F90 code provided by the Ponder group from their `Tinker MD
+code <https://dasher.wustl.edu/tinker/>`_.
 
 NOTE: what version of AMOEBA and HIPPO does LAMMPS implement?
 
@@ -140,22 +113,22 @@ Only a single pair_coeff command is used with either the *amoeba* and
    pair_coeff * * ../potentials/protein.prm.amoeba ../potentials/protein.key.amoeba
    pair_coeff * * ../potentials/water.prm.hippo ../potentials/water.key.hippo
 
-See examples of these files in the potentials directory.
+Examples of the PRM files are in the potentials directory with an
+*.amoeba or *.hippo suffix.  The examples/amoeba directory has
+examples of both PRM and KEY files.
 
-The format of a PRM file is a collection of sections, each with
-multiple lines.  These are the sections which LAMMPS recognizes:
+A Tinker PRM file composed of sections, each of which has multiple
+lines.  A Tinker KEY file is composed of lines, each of which has a keyword,
+which can be followed by zero or more parameters.  
 
-NOTE: need to list these, possibly there are some LAMMPS skips
-      or which need to be removed for LAMMPS to use the PRM file?
+The list of PRM sections and KEY keywords which LAMMPS recognizes are
+listed on the doc:`Howto amoeba <howto_ameoba>` doc page.  If not
+recognized, the section or keyword is skipped.
 
-The format of a KEY file is a series of lines, with one parameter and
-its value per line.  These are the parameters which LAMMPS recognizes:
-
-NOTE: need to list these, possibly there are some keywords LAMMPS skips
-      or which need to be removed for LAMMPS to use the KEY file?
-
-NOTE: Any other info about PRM and KEY files we should explain
-for LAMMPS users here?
+Note that if the KEY file is specified as NULL, then no file is
+required; default values for various AMOEBA/HIPPO settings are used.
+The doc:`Howto amoeba <howto_ameoba>` doc page also gives the default
+settings.
 
 ----------
 
@@ -184,14 +157,38 @@ enabled if LAMMPS was built with that package.  See the :doc:`Build
 package <Build_package>` doc page for more info.
 
 The AMOEBA and HIPPO potential (PRM) and KEY files provided with
-LAMMPS in the potentials directory are Tinker files parameterized for
-Tinker units.  Their numeric parameters are converted by LAMMPS to its
-real units :doc:`units <units>`.  You can only use these pair styles
-with real units.
+LAMMPS in the potentials and examples/amoeva directories are Tinker
+files parameterized for Tinker units.  Their numeric parameters are
+converted by LAMMPS to its real units :doc:`units <units>`.  Thus uou
+can only use these pair styles with real units.
 
 These potentials do not yet calculate per-atom energy or virial
 contributions.
 
+As explained on the :doc:`Howto amoeba <howto_ameoba>` doc page, use
+of these pair styles to run a simulation with the AMOEBA or HIPPO
+force fields requires several things.
+
+The first is a data file generated by the tools/tinker/tinker2lmp.py
+conversion script which uses Tinker file force field file input to
+create a data file compatible with LAMMPS.
+
+The second is use of these commands:
+
+* :doc:`atom_style amoeba <atom_style>`
+* :doc:`fix property/atom <fix_property_atom>`
+* :doc:`special_bonds one/five <special_bonds>`
+
+And third, depending on the model being simulated, these
+commands for intramolecular interactions may also be required:
+
+* :doc:`bond_style class2 <bond_class2>`
+* :doc:`angle_style amoeba <angle_amoeba>`
+* :doc:`dihedral_style fourier <dihedral_fourier>`
+* :doc:`improper_style amoeba <improper_amoeba>`
+* :doc:`fix amoeba/pitorsion <fix_pitorsion>`
+* :doc:`fix amoeba/bitorsion <fix_bitorsion>`
+
 ----------
 
 Related commands
diff --git a/doc/src/special_bonds.rst b/doc/src/special_bonds.rst
index 4b197fbf3a..8cb81c4cdb 100644
--- a/doc/src/special_bonds.rst
+++ b/doc/src/special_bonds.rst
@@ -11,7 +11,7 @@ Syntax
    special_bonds keyword values ...
 
 * one or more keyword/value pairs may be appended
-* keyword = *amber* or *charmm* or *dreiding* or *fene* or *lj/coul* or *lj* or *coul* or *angle* or *dihedral*
+* keyword = *amber* or *charmm* or *dreiding* or *fene* or *lj/coul* or *lj* or *coul* or *angle* or *dihedral* or *one/five*
 
   .. parsed-literal::
 
@@ -27,6 +27,7 @@ Syntax
          w1,w2,w3 = weights (0.0 to 1.0) on pairwise Coulombic interactions
        *angle* value = *yes* or *no*
        *dihedral* value = *yes* or *no*
+       *one/five* value = *yes* or *no*
 
 Examples
 """"""""
@@ -45,10 +46,10 @@ Description
 Set weighting coefficients for pairwise energy and force contributions
 between pairs of atoms that are also permanently bonded to each other,
 either directly or via one or two intermediate bonds.  These weighting
-factors are used by nearly all :doc:`pair styles <pair_style>` in LAMMPS
-that compute simple pairwise interactions.  Permanent bonds between
-atoms are specified by defining the bond topology in the data file
-read by the :doc:`read_data <read_data>` command.  Typically a
+factors are used by nearly all :doc:`pair styles <pair_style>` in
+LAMMPS that compute simple pairwise interactions.  Permanent bonds
+between atoms are specified by defining the bond topology in the data
+file read by the :doc:`read_data <read_data>` command.  Typically a
 :doc:`bond_style <bond_style>` command is also used to define a bond
 potential.  The rationale for using these weighting factors is that
 the interaction between a pair of bonded atoms is all (or mostly)
@@ -58,31 +59,34 @@ atoms should be excluded (or reduced by a weighting factor).
 
 .. note::
 
-   These weighting factors are NOT used by :doc:`pair styles <pair_style>` that compute many-body interactions, since the
-   "bonds" that result from such interactions are not permanent, but are
-   created and broken dynamically as atom conformations change.  Examples
-   of pair styles in this category are EAM, MEAM, Stillinger-Weber,
-   Tersoff, COMB, AIREBO, and ReaxFF.  In fact, it generally makes no
-   sense to define permanent bonds between atoms that interact via these
-   potentials, though such bonds may exist elsewhere in your system,
-   e.g. when using the :doc:`pair_style hybrid <pair_hybrid>` command.
-   Thus LAMMPS ignores special_bonds settings when many-body potentials
-   are calculated.  Please note, that the existence of explicit bonds
-   for atoms that are described by a many-body potential will alter the
-   neighbor list and thus can render the computation of those interactions
-   invalid, since those pairs are not only used to determine direct
-   pairwise interactions but also neighbors of neighbors and more.
-   The recommended course of action is to remove such bonds, or - if
-   that is not possible - use a special bonds setting of 1.0 1.0 1.0.
+   These weighting factors are NOT used by :doc:`pair styles
+   <pair_style>` that compute many-body interactions, since the
+   "bonds" that result from such interactions are not permanent, but
+   are created and broken dynamically as atom conformations change.
+   Examples of pair styles in this category are EAM, MEAM,
+   Stillinger-Weber, Tersoff, COMB, AIREBO, and ReaxFF.  In fact, it
+   generally makes no sense to define permanent bonds between atoms
+   that interact via these potentials, though such bonds may exist
+   elsewhere in your system, e.g. when using the :doc:`pair_style
+   hybrid <pair_hybrid>` command.  Thus LAMMPS ignores special_bonds
+   settings when many-body potentials are calculated.  Please note,
+   that the existence of explicit bonds for atoms that are described
+   by a many-body potential will alter the neighbor list and thus can
+   render the computation of those interactions invalid, since those
+   pairs are not only used to determine direct pairwise interactions
+   but also neighbors of neighbors and more.  The recommended course
+   of action is to remove such bonds, or - if that is not possible -
+   use a special bonds setting of 1.0 1.0 1.0.
 
 .. note::
 
    Unlike some commands in LAMMPS, you cannot use this command
    multiple times in an incremental fashion: e.g. to first set the LJ
-   settings and then the Coulombic ones.  Each time you use this command
-   it sets all the coefficients to default values and only overrides the
-   one you specify, so you should set all the options you need each time
-   you use it.  See more details at the bottom of this page.
+   settings and then the Coulombic ones.  Each time you use this
+   command it sets all the coefficients to default values and only
+   overrides the one you specify, so you should set all the options
+   you need each time you use it.  See more details at the bottom of
+   this page.
 
 The Coulomb factors are applied to any Coulomb (charge interaction)
 term that the potential calculates.  The LJ factors are applied to the
@@ -94,14 +98,14 @@ exclude it completely.
 
 The first of the 3 coefficients (LJ or Coulombic) is the weighting
 factor on 1-2 atom pairs, which are pairs of atoms directly bonded to
-each other.  The second coefficient is the weighting factor on 1-3 atom
-pairs which are those separated by 2 bonds (e.g. the two H atoms in a
-water molecule).  The third coefficient is the weighting factor on 1-4
-atom pairs which are those separated by 3 bonds (e.g. the first and fourth
-atoms in a dihedral interaction).  Thus if the 1-2 coefficient is set
-to 0.0, then the pairwise interaction is effectively turned off for
-all pairs of atoms bonded to each other.  If it is set to 1.0, then
-that interaction will be at full strength.
+each other.  The second coefficient is the weighting factor on 1-3
+atom pairs which are those separated by 2 bonds (e.g. the two H atoms
+in a water molecule).  The third coefficient is the weighting factor
+on 1-4 atom pairs which are those separated by 3 bonds (e.g. the first
+and fourth atoms in a dihedral interaction).  Thus if the 1-2
+coefficient is set to 0.0, then the pairwise interaction is
+effectively turned off for all pairs of atoms bonded to each other.
+If it is set to 1.0, then that interaction will be at full strength.
 
 .. note::
 
@@ -184,21 +188,27 @@ interaction between atoms 2 and 5 will be unaffected (full weighting
 of 1.0).  If the *dihedral* keyword is specified as *no* which is the
 default, then the 2,5 interaction will also be weighted by 0.5.
 
+The *one/five* keyword enable calculation and storage of a list of 1-5
+neighbors in the molecular topology for each atom.  It is required by
+some pair styles, such as :doc:`pair_style amoeba <pair_style>` and
+:doc:`pair_style hippo <pair_style>`.
+
 ----------
 
 .. note::
 
    LAMMPS stores and maintains a data structure with a list of the
-   first, second, and third neighbors of each atom (within the bond topology of
-   the system).  If new bonds are created (or molecules added containing
-   atoms with more special neighbors), the size of this list needs to
-   grow.  Note that adding a single bond always adds a new first neighbor
-   but may also induce \*many\* new second and third neighbors, depending on the
-   molecular topology of your system.  Using the *extra/special/per/atom*
-   keyword to either :doc:`read_data <read_data>` or :doc:`create_box <create_box>`
-   reserves empty space in the list for this N additional first, second, or third
-   neighbors to be added.  If you do not do this, you may get an error
-   when bonds (or molecules) are added.
+   first, second, and third neighbors of each atom (within the bond
+   topology of the system).  If new bonds are created (or molecules
+   added containing atoms with more special neighbors), the size of
+   this list needs to grow.  Note that adding a single bond always
+   adds a new first neighbor but may also induce \*many\* new second
+   and third neighbors, depending on the molecular topology of your
+   system.  Using the *extra/special/per/atom* keyword to either
+   :doc:`read_data <read_data>` or :doc:`create_box <create_box>`
+   reserves empty space in the list for this N additional first,
+   second, or third neighbors to be added.  If you do not do this, you
+   may get an error when bonds (or molecules) are added.
 
 ----------
 
@@ -226,16 +236,16 @@ In the first case you end up with (after the second command):
    LJ: 0.0 0.0 0.0
    Coul: 0.0 0.0 1.0
 
-while only in the second case, you get the desired settings of:
+while only in the second case do you get the desired settings of:
 
 .. parsed-literal::
 
    LJ: 0.0 1.0 1.0
    Coul: 0.0 0.0 1.0
 
-This happens because the LJ (and Coul) settings are reset to
-their default values before modifying them, each time the
-*special_bonds* command is issued.
+This happens because the LJ (and Coul) settings are reset to their
+default values before modifying them, each time the *special_bonds*
+command is issued.
 
 Restrictions
 """"""""""""
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index 2469c08f43..f67eacd879 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -493,9 +493,6 @@ void PairAmoeba::read_keyfile(char *filename)
     } else if (strcmp(keyword,"pcg-peek") == 0) {
       if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
       pcgpeek = utils::numeric(FLERR,words[1],true,lmp);
-    } else if (strcmp(keyword,"usolve-diag") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      udiag = utils::numeric(FLERR,words[1],true,lmp);
       
     } else {}
 
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 4288de6e36..ebf4a19bc6 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -620,14 +620,6 @@ void PairAmoeba::coeff(int narg, char **arg)
   if (narg == 3) read_keyfile(NULL);
   else read_keyfile(arg[3]);
 
-  // required for now, until 1-5 settings are implemented in LAMMPS
-
-  //if (special_hal[4] != 1.0 || special_repel[4] != 1.0 ||
-  //    special_disp[4] != 1.0 || special_mpole[4] != 1.0 ||
-  //    special_polar_pscale[4] != 1.0 || special_polar_piscale[4] != 1.0 ||
-  //    special_polar_wscale[4] != 1.0)
-  //  error->all(FLERR,"AMOEBA 1-5 weights must be 1.0 for now");
-  
   // compute Vdwl mixing rules, only for AMOEBA
 
   if (amoeba) {

From 353ebb11f10efaf511cc57e01540be06ac6c553f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 18 Apr 2022 16:52:34 -0600
Subject: [PATCH 121/585] add README for tinker2lmp.py

---
 tools/tinker/README | 26 ++++++++++++++++++++++++++
 1 file changed, 26 insertions(+)
 create mode 100644 tools/tinker/README

diff --git a/tools/tinker/README b/tools/tinker/README
new file mode 100644
index 0000000000..04ee066642
--- /dev/null
+++ b/tools/tinker/README
@@ -0,0 +1,26 @@
+Examples of how this tool created the data files in the
+examples/amoeba directory:
+
+** water_dimer:
+
+% python tinker2lmp.py -xyz water_dimer.xyz -amoeba amoeba_water.prm -data data.water_dimer.amoeba
+
+% python tinker2lmp.py -xyz water_dimer.xyz -hippo hippo_water.prm -data data.water_dimer.hippo
+
+** water_hexamer:
+
+% python tinker2lmp.py -xyz water_hexamer.xyz -amoeba amoeba_water.prm -data data.water_hexamer.amoeba
+
+% python tinker2lmp.py -xyz water_hexamer.xyz -hippo hippo_water.prm -data data.water_hexamer.hippo
+
+** water_box:
+
+% python tinker2lmp.py -xyz water_box.xyz -amoeba amoeba_water.prm -data data.water_box.amoeba -pbc 18.643 18.643 18.643
+
+% python tinker2lmp.py -xyz water_box.xyz -hippo hippo_water.prm -data data.water_box.hippo -pbc 18.643 18.643 18.643
+
+** ubiquitin:
+
+% python tinker2lmp.py -xyz ubiquitin.xyz -amoeba amoeba_ubiquitin.prm -data data.ubiquitin.new -pbc 54.99 41.91 41.91 -bitorsion bitorsion.ubiquitin.data.new
+
+

From 409c38ece17110ee5319a8f40c7978724dd56706 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 18 Apr 2022 17:31:12 -0600
Subject: [PATCH 122/585] missed one change

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

diff --git a/src/gridcomm.cpp b/src/gridcomm.cpp
index 21d68923a9..d3476665be 100644
--- a/src/gridcomm.cpp
+++ b/src/gridcomm.cpp
@@ -1074,7 +1074,7 @@ reverse_comm_regular(T *ptr, int nper, int /*nbyte*/, int which,
       if (swap[m].npack) MPI_Wait(&request,MPI_STATUS_IGNORE);
     }
 
-    caller->unpack_reverse_grid(which,buf2,swap[m].npack,swap[m].packlist);
+    ptr->unpack_reverse_grid(which,buf2,swap[m].npack,swap[m].packlist);
   }
 }
 

From d3b70c7d5da05bfb8214d94187ad629010b45a7a Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 18 Apr 2022 17:52:18 -0600
Subject: [PATCH 123/585] more changes to sync with new templated GridComm

---
 src/AMOEBA/amoeba_convolution.cpp |  8 ++++----
 src/AMOEBA/amoeba_induce.cpp      | 22 +++++++++++-----------
 src/AMOEBA/amoeba_multipole.cpp   |  2 +-
 src/AMOEBA/amoeba_polar.cpp       |  2 +-
 src/AMOEBA/amoeba_repulsion.cpp   |  2 +-
 src/gridcomm.cpp                  | 12 ++++++++++++
 src/gridcomm.h                    |  2 +-
 7 files changed, 31 insertions(+), 19 deletions(-)

diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp
index db71e6009a..fb1f7ce47c 100644
--- a/src/AMOEBA/amoeba_convolution.cpp
+++ b/src/AMOEBA/amoeba_convolution.cpp
@@ -326,7 +326,7 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_3d()
 
   if (DEBUG) debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
 
-  gc->reverse_comm(amoeba,1,sizeof(FFT_SCALAR),which,
+  gc->reverse_comm(GridComm::PAIR,amoeba,1,sizeof(FFT_SCALAR),which,
 		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   if (DEBUG) debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
@@ -382,7 +382,7 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_4d()
 
   if (DEBUG) debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
 
-  gc->reverse_comm(amoeba,2,sizeof(FFT_SCALAR),which,
+  gc->reverse_comm(GridComm::PAIR,amoeba,2,sizeof(FFT_SCALAR),which,
 		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   if (DEBUG) debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
@@ -466,7 +466,7 @@ void *AmoebaConvolution::post_convolution_3d()
   if (DEBUG) debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
   if (DEBUG) debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
 
-  gc->forward_comm(amoeba,1,sizeof(FFT_SCALAR),which,
+  gc->forward_comm(GridComm::PAIR,amoeba,1,sizeof(FFT_SCALAR),which,
 		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   return (void *) grid_brick;
@@ -505,7 +505,7 @@ void *AmoebaConvolution::post_convolution_4d()
   if (DEBUG) debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
   if (DEBUG) debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
 
-  gc->forward_comm(amoeba,2,sizeof(FFT_SCALAR),which,
+  gc->forward_comm(GridComm::PAIR,amoeba,2,sizeof(FFT_SCALAR),which,
 		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   return (void *) cgrid_brick;
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index e644f7759a..312d71b3a8 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -111,7 +111,7 @@ void PairAmoeba::induce()
   // reverse comm to sum field,fieldp from ghost atoms to owned atoms
 
   crstyle = FIELD;
-  comm->reverse_comm_pair(this);
+  comm->reverse_comm(this);
 
   // DEBUG statements
 
@@ -166,12 +166,12 @@ void PairAmoeba::induce()
       optlevel = m - 1;     // used in umutual1() for fopt,foptp
 
       cfstyle = INDUCE;
-      comm->forward_comm_pair(this);
+      comm->forward_comm(this);
 
       ufield0c(field,fieldp);
 
       crstyle = FIELD;
-      comm->reverse_comm_pair(this);
+      comm->reverse_comm(this);
 
       for (i = 0; i < nlocal; i++) {
 	itype = amtype[i];
@@ -251,12 +251,12 @@ void PairAmoeba::induce()
     // get the electrostatic field due to induced dipoles
 
     cfstyle = INDUCE;
-    comm->forward_comm_pair(this);
+    comm->forward_comm(this);
 
     ufield0c(field,fieldp);
 
     crstyle = FIELD;
-    comm->reverse_comm_pair(this);
+    comm->reverse_comm(this);
 
     // DEBUG statements
 
@@ -293,11 +293,11 @@ void PairAmoeba::induce()
 
     if (pcgprec) {
       cfstyle = RSD;
-      comm->forward_comm_pair(this);
+      comm->forward_comm(this);
       uscale0b(BUILD,rsd,rsdp,zrsd,zrsdp);
       uscale0b(APPLY,rsd,rsdp,zrsd,zrsdp); 
       crstyle = ZRSD;
-      comm->reverse_comm_pair(this);
+      comm->reverse_comm(this);
    }
 
     for (i = 0; i < nlocal; i++) {
@@ -336,14 +336,14 @@ void PairAmoeba::induce()
       }
 
       cfstyle = INDUCE;
-      comm->forward_comm_pair(this);
+      comm->forward_comm(this);
 
       ufield0c(field,fieldp);
 
       //error->all(FLERR,"STOP");
 
       crstyle = FIELD;
-      comm->reverse_comm_pair(this);
+      comm->reverse_comm(this);
 
       // DEBUG statements
 
@@ -418,10 +418,10 @@ void PairAmoeba::induce()
       
       if (pcgprec) {
         cfstyle = RSD;
-        comm->forward_comm_pair(this);
+        comm->forward_comm(this);
         uscale0b(APPLY,rsd,rsdp,zrsd,zrsdp); 
         crstyle = ZRSD;
-        comm->reverse_comm_pair(this);
+        comm->reverse_comm(this);
       }
 
       // DEBUG statements
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 748a1e799f..a2c3a41231 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -553,7 +553,7 @@ void PairAmoeba::multipole_real()
   // reverse comm to sum torque from ghost atoms to owned atoms
 
   crstyle = TORQUE;
-  comm->reverse_comm_pair(this);
+  comm->reverse_comm(this);
 
   // resolve site torques then increment forces and virial
 
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index 9c54852591..cf62599a23 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -1175,7 +1175,7 @@ void PairAmoeba::polar_real()
   // reverse comm to sum ufld,dufld from ghost atoms to owned atoms
 
   crstyle = UFLD;
-  comm->reverse_comm_pair(this);
+  comm->reverse_comm(this);
 
   // torque is induced field and gradient cross permanent moments
   
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index 0342eeb513..e477941b5c 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -383,7 +383,7 @@ void PairAmoeba::repulsion()
   // reverse comm to sum torque from ghost atoms to owned atoms
 
   crstyle = TORQUE;
-  comm->reverse_comm_pair(this);
+  comm->reverse_comm(this);
 
   // resolve site torques then increment forces and virial
 
diff --git a/src/gridcomm.cpp b/src/gridcomm.cpp
index d3476665be..fc53026cc8 100644
--- a/src/gridcomm.cpp
+++ b/src/gridcomm.cpp
@@ -936,6 +936,9 @@ void GridComm::forward_comm(int caller, void *ptr, int nper, int nbyte, int whic
     if (caller == KSPACE)
       forward_comm_regular<KSpace>((KSpace *) ptr,nper,nbyte,which,
                                    buf1,buf2,datatype);
+    else if (caller == PAIR)
+      forward_comm_regular<Pair>((Pair *) ptr,nper,nbyte,which,
+                                   buf1,buf2,datatype);
     else if (caller == FIX)
       forward_comm_regular<Fix>((Fix *) ptr,nper,nbyte,which,
                                 buf1,buf2,datatype);
@@ -943,6 +946,9 @@ void GridComm::forward_comm(int caller, void *ptr, int nper, int nbyte, int whic
     if (caller == KSPACE)
       forward_comm_tiled<KSpace>((KSpace *) ptr,nper,nbyte,which,
                                  buf1,buf2,datatype);
+    else if (caller == PAIR)
+      forward_comm_tiled<Pair>((Pair *) ptr,nper,nbyte,which,
+                                 buf1,buf2,datatype);
     else if (caller == FIX)
       forward_comm_tiled<Fix>((Fix *) ptr,nper,nbyte,
                               which,buf1,buf2,datatype);
@@ -1035,6 +1041,9 @@ void GridComm::reverse_comm(int caller, void *ptr, int nper, int nbyte, int whic
     if (caller == KSPACE)
       reverse_comm_regular<KSpace>((KSpace *) ptr,nper,nbyte,which,
                                    buf1,buf2,datatype);
+    else if (caller == PAIR)
+      reverse_comm_regular<Pair>((Pair *) ptr,nper,nbyte,which,
+                                   buf1,buf2,datatype);
     else if (caller == FIX)
       reverse_comm_regular<Fix>((Fix *) ptr,nper,nbyte,which,
                                 buf1,buf2,datatype);
@@ -1042,6 +1051,9 @@ void GridComm::reverse_comm(int caller, void *ptr, int nper, int nbyte, int whic
     if (caller == KSPACE)
       reverse_comm_tiled<KSpace>((KSpace *) ptr,nper,nbyte,which,
                                  buf1,buf2,datatype);
+    else if (caller == PAIR)
+      reverse_comm_tiled<Pair>((Pair *) ptr,nper,nbyte,which,
+                                 buf1,buf2,datatype);
     else if (caller == FIX)
       reverse_comm_tiled<Fix>((Fix *) ptr,nper,nbyte,which,
                               buf1,buf2,datatype);
diff --git a/src/gridcomm.h b/src/gridcomm.h
index dec43a789a..011faad9fb 100644
--- a/src/gridcomm.h
+++ b/src/gridcomm.h
@@ -20,7 +20,7 @@ namespace LAMMPS_NS {
 
 class GridComm : protected Pointers {
  public:
-  enum { KSPACE = 0, FIX = 1 };    // calling classes
+  enum { KSPACE = 0, PAIR = 1, FIX = 2 };    // calling classes
 
   GridComm(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int,
            int, int, int);

From 0a9106a81cf6d2ad6be5ed9227158641e285beb2 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 18 Apr 2022 17:54:32 -0600
Subject: [PATCH 124/585] final sync with current develop

---
 examples/amoeba/in.ubiquitin | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 8abcac750f..9f3fefba73 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -29,7 +29,7 @@ read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pit pitorsions PiTorsions &
                 fix bit bitorsions BiTorsions
 
-pair_style      amoeba include improper
+pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes

From 25b0454505193e0b6294d12052c33e6551999f3c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 18 Apr 2022 21:19:30 -0400
Subject: [PATCH 125/585] fix various issues for building the manual cleanly:
 latex, links, escapes, formatting

---
 doc/src/Howto_amoeba.rst         | 18 +++++++++---------
 doc/src/Packages_details.rst     | 19 +++++++++++++++++++
 doc/src/Packages_list.rst        |  5 +++++
 doc/src/angle_amoeba.rst         |  8 ++++----
 doc/src/fix_amoeba_bitorsion.rst |  2 +-
 doc/src/fix_amoeba_pitorsion.rst |  2 +-
 doc/src/pair_amoeba.rst          | 29 +++++++++++++++++------------
 doc/src/pair_style.rst           |  2 ++
 8 files changed, 58 insertions(+), 27 deletions(-)

diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index 6615e319a6..126beb0ce5 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -34,9 +34,9 @@ details for HIPPO are in this paper: :ref:`(Rackers)
 
 .. math::
 
-   U & = U_{intermolecular} + U_{intramolecular) \\
-   U_{intermolecular} & = U_{hal} + U_{repulsion} + U_{dispersion} + U_{multipole} + U_{polar} + U_{qxfer} \\
-   U_{intramolecular} & = U_{bond} + U_{angle} + U_{torsion} + U_{oop} + U_{b\theta} + U_{Urey-Bradley} + U_{pitorsion} + U_{bitorsion}
+  U & = U_{intermolecular} + U_{intramolecular} \\
+  U_{intermolecular} & = U_{hal} + U_{repulsion} + U_{dispersion} + U_{multipole} + U_{polar} + U_{qxfer} \\
+  U_{intramolecular} & = U_{bond} + U_{angle} + U_{torsion} + U_{oop} + U_{b\theta} + U_{Urey-Bradley} + U_{pitorsion} + U_{bitorsion}
 
 For intermolecular terms, the AMOEBA force field includes only the
 :math:`U_{hal}`, :math:`U_{multipole}`, :math:`U_{polar}` terms.  The
@@ -55,12 +55,12 @@ The :doc:`angle_style amoeba <angle_amoeba>` command includes the
 atoms in the angle.
 
 The :math:`U_{pitorsion}` term is computed by the :doc:`fix
-amoeba/pitorsion <fix_pitorsion>` command.  It computes 6-body
+amoeba/pitorsion <fix_amoeba_pitorsion>` command.  It computes 6-body
 interaction between a pair of bonded atoms which each have 2
 additional bond partners.
 
 The :math:`U_{bitorsion}` term is computed by the :doc:`fix
-amoeba/bitorsion <fix_bitorsion>` command.  It computes 5-body
+amoeba/bitorsion <fix_amoeba_bitorsion>` command.  It computes 5-body
 interaction between two 4-body torsions (dihedrals) which overlap,
 having 3 atoms in common.
 
@@ -72,8 +72,8 @@ compute:
 * :doc:`angle_style amoeba <angle_amoeba>`
 * :doc:`dihedral_style fourier <dihedral_fourier>`
 * :doc:`improper_style amoeba <improper_amoeba>`
-* :doc:`fix amoeba/pitorsion <fix_pitorsion>`
-* :doc:`fix amoeba/bitorsion <fix_bitorsion>`
+* :doc:`fix amoeba/pitorsion <fix_amoeba_pitorsion>`
+* :doc:`fix amoeba/bitorsion <fix_amoeba_bitorsion>`
 
 ----------
 
@@ -127,7 +127,7 @@ In the example above the fix ID is amtype.
 Similarly, if the system you are simulating defines AMOEBA/HIPPO
 pitorsion or bitorsion interactions, there will be entries in the data
 file for those interactions.  They require a :doc:`fix
-amoeba/pitortion <fix_amoeba_pitortion>` and :doc:`fix
+amoeba/pitortion <fix_amoeba_pitorsion>` and :doc:`fix
 amoeba/bitorsion <fix_amoeba_bitorsion>` command be defined.  In the
 example above, the IDs for these two fixes are "pit" and "bit".
 
@@ -263,7 +263,7 @@ Switches and their arguments may be specified in any order.
 
 The -xyz switch is required and specifies an input XYZ file as an
 argument.  The format of this file is an extended XYZ format used by
-Tinker for its input.  Example *.xyz files are in the examples/amoeba
+Tinker for its input.  Example \*.xyz files are in the examples/amoeba
 directory.  The file lists the atoms in the system.  Each atom has the
 following information: Tinker species name (ignored by LAMMPS), xyz
 coordinates, Tinker numeric type, and a list of atom IDs the atom is
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 6d2b2f5a68..b2fd6d8020 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -27,6 +27,7 @@ page gives those details.
    :columns: 6
 
    * :ref:`ADIOS <PKG-ADIOS>`
+   * :ref:`AMOEBA <PKG-AMOEBA>`
    * :ref:`ASPHERE <PKG-ASPHERE>`
    * :ref:`ATC <PKG-ATC>`
    * :ref:`AWPMD <PKG-AWPMD>`
@@ -148,6 +149,24 @@ This package has :ref:`specific installation instructions <adios>` on the :doc:`
 
 ----------
 
+.. _PKG-AMOEBA:
+
+AMOEBA package
+---------------
+
+**Contents:**
+
+TODO
+
+**Supporting info:**
+
+* src/AMOEBA: filenames -> commands
+* :doc:`AMOEBA and HIPPO howto <Howto_amoeba>`
+* examples/amoeba
+* TODO
+
+----------
+
 .. _PKG-ASPHERE:
 
 ASPHERE package
diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst
index 14d76e0ba3..c8e8edfa4d 100644
--- a/doc/src/Packages_list.rst
+++ b/doc/src/Packages_list.rst
@@ -33,6 +33,11 @@ whether an extra library is needed to build and use the package:
      - :doc:`dump adios <dump_adios>`
      - PACKAGES/adios
      - ext
+   * - :ref:`AMOEBA <PKG-AMOEBA>`
+     - AMOEBA and HIPPO force fields
+     - :doc:`AMOEBA and HIPPO howto <Howto_amoeba>`
+     - amoeba
+     - no
    * - :ref:`ASPHERE <PKG-ASPHERE>`
      - aspherical particle models
      - :doc:`Howto spherical <Howto_spherical>`
diff --git a/doc/src/angle_amoeba.rst b/doc/src/angle_amoeba.rst
index 9a20299f45..4eee185991 100644
--- a/doc/src/angle_amoeba.rst
+++ b/doc/src/angle_amoeba.rst
@@ -29,9 +29,9 @@ The *amoeba* angle style uses the potential
 .. math::
 
    E & = E_a + E_{ba} + E_{ub} \\
-   E_a = K_2\left(\theta - \theta_0\right)^2 + K_3\left(\theta - \theta_0\right)^3 + K_4\left(\theta - \theta_0\right)^4 + K_5\left(\theta - \theta_0\right)^5 + K_6\left(\theta - \theta_0\right)^6
-   E_{ba} & = N_1 (r_{ij} - r_1) (\theta - \theta_0) + N_2(r_{jk} - r_2)(\theta - \theta_0)
-   E_{ub} & = K_{ub} (r_{ik} - r_{ub})^2)
+   E_a & = K_2\left(\theta - \theta_0\right)^2 + K_3\left(\theta - \theta_0\right)^3 + K_4\left(\theta - \theta_0\right)^4 + K_5\left(\theta - \theta_0\right)^5 + K_6\left(\theta - \theta_0\right)^6 \\
+   E_{ba} & = N_1 (r_{ij} - r_1) (\theta - \theta_0) + N_2(r_{jk} - r_2)(\theta - \theta_0) \\
+   E_{ub} & = K_{ub} (r_{ik} - r_{ub})^2
 
 where :math:`E_a` is the angle term, :math:`E_{ba}` is a bond-angle
 term, ::math:`E_{ub}` is a Urey-Bradley bond term, :math:`\theta_0` is
@@ -45,7 +45,7 @@ doc:`Howto amoeba <howto_ameoba>` doc page for more information about
 the implemention of AMOEBA and HIPPO in LAMMPS.
 
 Note that the :math:`E_a` and :math:`E_{ba}` formulas are identical to
-those used for the :doc:`angle_style class2/p6 <angle_class2_p6>`
+those used for the :doc:`angle_style class2/p6 <angle_class2>`
 command, however there is no bond-bond cross term formula for
 :math:`E_{bb}`.  Additionally, there is a :math:`E_{ub}` term for a
 Urey-Bradley bond.  It is effectively a harmonic bond between the I
diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst
index b05c2128d6..42f87d7fa4 100644
--- a/doc/src/fix_amoeba_bitorsion.rst
+++ b/doc/src/fix_amoeba_bitorsion.rst
@@ -1,7 +1,7 @@
 .. index:: fix amoeba/bitorsion
 
 fix amoeba/bitorsion command
-================
+============================
 
 Syntax
 """"""
diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst
index b80ca3a285..8b724229f1 100644
--- a/doc/src/fix_amoeba_pitorsion.rst
+++ b/doc/src/fix_amoeba_pitorsion.rst
@@ -1,7 +1,7 @@
 .. index:: fix amoeba/pitorsion
 
 fix amoeba/pitorsion command
-================
+============================
 
 Syntax
 """"""
diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
index c301caa332..5274bd4658 100644
--- a/doc/src/pair_amoeba.rst
+++ b/doc/src/pair_amoeba.rst
@@ -5,7 +5,7 @@ pair_style amoeba command
 =========================
 
 pair_style hippo command
-=========================
+========================
 
 Syntax
 """"""
@@ -36,8 +36,8 @@ Additional info
 * doc:`Howto amoeba <howto_ameoba>`
 * examples/amoeba
 * tools/amoeba
-* potentials/*.amoeba
-* potentials/*.hippo
+* potentials/\*.amoeba
+* potentials/\*.hippo
 
 Description
 """""""""""
@@ -114,7 +114,7 @@ Only a single pair_coeff command is used with either the *amoeba* and
    pair_coeff * * ../potentials/water.prm.hippo ../potentials/water.key.hippo
 
 Examples of the PRM files are in the potentials directory with an
-*.amoeba or *.hippo suffix.  The examples/amoeba directory has
+\*.amoeba or \*.hippo suffix.  The examples/amoeba directory has
 examples of both PRM and KEY files.
 
 A Tinker PRM file composed of sections, each of which has multiple
@@ -165,8 +165,8 @@ can only use these pair styles with real units.
 These potentials do not yet calculate per-atom energy or virial
 contributions.
 
-As explained on the :doc:`Howto amoeba <howto_ameoba>` doc page, use
-of these pair styles to run a simulation with the AMOEBA or HIPPO
+As explained on the :doc:`AMOEBA and HIPPO howto <Howto_amoeba>` page,
+use of these pair styles to run a simulation with the AMOEBA or HIPPO
 force fields requires several things.
 
 The first is a data file generated by the tools/tinker/tinker2lmp.py
@@ -186,18 +186,23 @@ commands for intramolecular interactions may also be required:
 * :doc:`angle_style amoeba <angle_amoeba>`
 * :doc:`dihedral_style fourier <dihedral_fourier>`
 * :doc:`improper_style amoeba <improper_amoeba>`
-* :doc:`fix amoeba/pitorsion <fix_pitorsion>`
-* :doc:`fix amoeba/bitorsion <fix_bitorsion>`
+* :doc:`fix amoeba/pitorsion <fix_amoeba_pitorsion>`
+* :doc:`fix amoeba/bitorsion <fix_amoeba_bitorsion>`
 
 ----------
 
 Related commands
 """"""""""""""""
 
-:doc:`atom_style amoeba <atom_style>`, `bond_style amoeba
-:doc:<bond_amoeba>`, `angle_style amoeba <angle_amoeba>`,
-:doc:`dihedral_style amoeba <dihedral_amoeba>`, `special_bonds
-:doc:one/five <special_bonds>`
+:doc:`atom_style amoeba <atom_style>`,
+:doc:`bond_style class2 <bond_class2>`,
+:doc:`angle_style amoeba <angle_amoeba>`,
+:doc:`dihedral_style fourier <dihedral_fourier>`,
+:doc:`improper_style amoeba <improper_amoeba>`,
+:doc:`fix amoeba/pitorsion <fix_amoeba_pitorsion>`,
+:doc:`fix amoeba/bitorsion <fix_amoeba_bitorsion>`,
+:doc:`special_bonds one/five <special_bonds>`,
+:doc:`fix property/atom <fix_property_atom>`
 
 Default
 """""""
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index b42e3c9a50..8215c091ce 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -116,6 +116,7 @@ accelerated styles exist.
 * :doc:`agni <pair_agni>` - AGNI machine-learning potential
 * :doc:`airebo <pair_airebo>` - AIREBO potential of Stuart
 * :doc:`airebo/morse <pair_airebo>` - AIREBO with Morse instead of LJ
+* :doc:`amoeba <pair_amoeba>` - 
 * :doc:`atm <pair_atm>` - Axilrod-Teller-Muto potential
 * :doc:`awpmd/cut <pair_awpmd>` - Antisymmetrized Wave Packet MD potential for atoms and electrons
 * :doc:`beck <pair_beck>` - Beck potential
@@ -202,6 +203,7 @@ accelerated styles exist.
 * :doc:`hbond/dreiding/lj <pair_hbond_dreiding>` - DREIDING hydrogen bonding LJ potential
 * :doc:`hbond/dreiding/morse <pair_hbond_dreiding>` - DREIDING hydrogen bonding Morse potential
 * :doc:`hdnnp <pair_hdnnp>` - High-dimensional neural network potential
+* :doc:`hippo <pair_amoeba>` - 
 * :doc:`ilp/graphene/hbn <pair_ilp_graphene_hbn>` - registry-dependent interlayer potential (ILP)
 * :doc:`ilp/tmd <pair_ilp_tmd>` - interlayer potential (ILP) potential for transition metal dichalcogenides (TMD)
 * :doc:`kim <pair_kim>` - interface to potentials provided by KIM project

From 89195363d63a3444e1bdf20deba2b18dec37c138 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 18 Apr 2022 21:20:13 -0400
Subject: [PATCH 126/585] whitespace

---
 doc/src/Howto_amoeba.rst              |   4 +-
 doc/src/fix_amoeba_pitorsion.rst      |   2 +-
 doc/src/pair_amoeba.rst               |   4 +-
 doc/src/pair_style.rst                |   4 +-
 src/AMOEBA/amoeba_charge_transfer.cpp |   4 +-
 src/AMOEBA/amoeba_convolution.cpp     | 260 +++++++-------
 src/AMOEBA/amoeba_convolution.h       |  12 +-
 src/AMOEBA/amoeba_dispersion.cpp      |  96 ++---
 src/AMOEBA/amoeba_file.cpp            | 134 +++----
 src/AMOEBA/amoeba_hal.cpp             |  14 +-
 src/AMOEBA/amoeba_induce.cpp          | 422 +++++++++++-----------
 src/AMOEBA/amoeba_kspace.cpp          | 370 +++++++++----------
 src/AMOEBA/amoeba_multipole.cpp       | 256 ++++++-------
 src/AMOEBA/amoeba_polar.cpp           | 498 +++++++++++++-------------
 src/AMOEBA/amoeba_repulsion.cpp       | 112 +++---
 src/AMOEBA/amoeba_utils.cpp           | 224 ++++++------
 src/AMOEBA/angle_amoeba.cpp           |  42 +--
 src/AMOEBA/atom_vec_amoeba.cpp        |   2 +-
 src/AMOEBA/fix_amoeba_bitorsion.cpp   |  76 ++--
 src/AMOEBA/fix_amoeba_bitorsion.h     |   4 +-
 src/AMOEBA/fix_amoeba_pitorsion.cpp   |  24 +-
 src/AMOEBA/improper_amoeba.cpp        |  12 +-
 src/AMOEBA/pair_amoeba.cpp            | 320 ++++++++---------
 src/AMOEBA/pair_amoeba.h              |  48 +--
 src/angle.cpp                         |   2 +-
 src/atom.cpp                          |   4 +-
 src/atom.h                            |   2 +-
 src/fix_property_atom.cpp             |   8 +-
 src/fix_store.cpp                     |   4 +-
 src/force.cpp                         |   8 +-
 src/force.h                           |   2 +-
 src/memory.h                          |  14 +-
 src/modify.cpp                        |   2 +-
 src/pair.h                            |   4 +-
 src/special.cpp                       |  44 +--
 35 files changed, 1519 insertions(+), 1519 deletions(-)

diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index 126beb0ce5..8e1d6635be 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -94,14 +94,14 @@ and HIPPO.
    improper_style     amoeba
                                                      # required per-atom data
    fix                amtype all property/atom i_amtype ghost yes
-   fix                extra all property/atom &                      
+   fix                extra all property/atom &
                       i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
    fix                polaxe all property/atom i_polaxe
 
    fix                pit all amoeba/pitorsion       # PiTorsion terms in FF
    fix_modify         pit energy yes
                                                      # Bitorsion terms in FF
-   fix                bit all amoeba/bitorsion bitorsion.ubiquitin.data  
+   fix                bit all amoeba/bitorsion bitorsion.ubiquitin.data
    fix_modify         bit energy yes
 
    read_data          data.ubiquitin fix amtype NULL "Tinker Types" &
diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst
index 8b724229f1..7d9baac0e1 100644
--- a/doc/src/fix_amoeba_pitorsion.rst
+++ b/doc/src/fix_amoeba_pitorsion.rst
@@ -88,7 +88,7 @@ the pitorsion 5-atom tuples; it is ignored by LAMMPS.  The second
 column is the "type" of the interaction; it is an index into the
 PiTorsion Coeffs.  The remaining 5 columns are the atom IDs of the
 atoms in the two 4-atom dihedrals that overlap to create the pitorsion
-5-body interaction.  
+5-body interaction.
 
 Note that the "pitorsion types" and "pitorsions" and "PiTorsion
 Coeffs" and "PiTorsions" keywords for the header and body sections
diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
index 5274bd4658..7cfc8ddea1 100644
--- a/doc/src/pair_amoeba.rst
+++ b/doc/src/pair_amoeba.rst
@@ -72,7 +72,7 @@ while the HIPPO force field contains these terms:
    U_{hippo} = U_{repulsion} + U_{dispersion} + U_{multipole} + U_{polar} + U_{qxfer}
 
 Conceptually, these terms compute the following interactions:
- 
+
 * :math:`U_{hal}` = buffered 14-7 van der Waals with offsets applied to hydrogen atoms
 * :math:`U_{repulsion}` = Pauli repulsion due to rearrangement of electron density
 * :math:`U_{dispersion}` = dispersion between correlated, instantaneous induced dipole moments
@@ -119,7 +119,7 @@ examples of both PRM and KEY files.
 
 A Tinker PRM file composed of sections, each of which has multiple
 lines.  A Tinker KEY file is composed of lines, each of which has a keyword,
-which can be followed by zero or more parameters.  
+which can be followed by zero or more parameters.
 
 The list of PRM sections and KEY keywords which LAMMPS recognizes are
 listed on the doc:`Howto amoeba <howto_ameoba>` doc page.  If not
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index 8215c091ce..355f3c4928 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -116,7 +116,7 @@ accelerated styles exist.
 * :doc:`agni <pair_agni>` - AGNI machine-learning potential
 * :doc:`airebo <pair_airebo>` - AIREBO potential of Stuart
 * :doc:`airebo/morse <pair_airebo>` - AIREBO with Morse instead of LJ
-* :doc:`amoeba <pair_amoeba>` - 
+* :doc:`amoeba <pair_amoeba>` -
 * :doc:`atm <pair_atm>` - Axilrod-Teller-Muto potential
 * :doc:`awpmd/cut <pair_awpmd>` - Antisymmetrized Wave Packet MD potential for atoms and electrons
 * :doc:`beck <pair_beck>` - Beck potential
@@ -203,7 +203,7 @@ accelerated styles exist.
 * :doc:`hbond/dreiding/lj <pair_hbond_dreiding>` - DREIDING hydrogen bonding LJ potential
 * :doc:`hbond/dreiding/morse <pair_hbond_dreiding>` - DREIDING hydrogen bonding Morse potential
 * :doc:`hdnnp <pair_hdnnp>` - High-dimensional neural network potential
-* :doc:`hippo <pair_amoeba>` - 
+* :doc:`hippo <pair_amoeba>` -
 * :doc:`ilp/graphene/hbn <pair_ilp_graphene_hbn>` - registry-dependent interlayer potential (ILP)
 * :doc:`ilp/tmd <pair_ilp_tmd>` - interlayer potential (ILP) potential for transition metal dichalcogenides (TMD)
 * :doc:`kim <pair_kim>` - interface to potentials provided by KIM project
diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
index e68921f733..3896c363bc 100644
--- a/src/AMOEBA/amoeba_charge_transfer.cpp
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -118,7 +118,7 @@ void PairAmoeba::charge_transfer()
       de = felec * de * factor_mpole;
 
       // use energy switching if near the cutoff distance
-      
+
       if (r2 > cut2) {
         r3 = r2 * r;
         r4 = r2 * r2;
@@ -165,7 +165,7 @@ void PairAmoeba::charge_transfer()
       // energy = e
       // virial = 6-vec vir
       // NOTE: add tally function
-      
+
       if (evflag) {
       }
     }
diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp
index fb1f7ce47c..fe97fd6144 100644
--- a/src/AMOEBA/amoeba_convolution.cpp
+++ b/src/AMOEBA/amoeba_convolution.cpp
@@ -58,8 +58,8 @@ enum{MPOLE_GRID,POLAR_GRID,POLAR_GRIDC,DISP_GRID,INDUCE_GRID,INDUCE_GRIDC};
 ------------------------------------------------------------------------- */
 
 AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
-				     int nx_caller, int ny_caller, int nz_caller,
-				     int order_caller, int which_caller) :
+                                     int nx_caller, int ny_caller, int nz_caller,
+                                     int order_caller, int which_caller) :
   Pointers(lmp)
 {
   amoeba = pair;
@@ -73,9 +73,9 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
   if (which == POLAR_GRIDC || which == INDUCE_GRIDC) flag3d = 0;
 
   // NOTE: worry about overflow
-  
+
   nfft_global = nx * ny * nz;
-  
+
   // global indices of grid range from 0 to N-1
   // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
   //   global grid that I own without ghost cells
@@ -112,10 +112,10 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
   //   convert to triclinic if necessary
   // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping
   // NOTE: this needs to be computed same as IGRID in amoeba
-  
+
   double *prd,*boxlo,*sublo,*subhi;
   int triclinic = domain->triclinic;
-  
+
   if (triclinic == 0) {
     prd = domain->prd;
     boxlo = domain->boxlo;
@@ -153,7 +153,7 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
   nhi = static_cast<int> ((subhi[2]+dist[2]-boxlo[2]) * nz/zprd);
   nzlo_out = nlo + nlower;
   nzhi_out = nhi + nupper;
-  
+
   // x-pencil decomposition of FFT mesh
   // global indices range from 0 to N-1
   // each proc owns entire x-dimension, clumps of columns in y,z dimensions
@@ -166,7 +166,7 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
 
   int me = comm->me;
   int nprocs = comm->nprocs;
-  
+
   int npey_fft,npez_fft;
   if (nz >= nprocs) {
     npey_fft = 1;
@@ -189,7 +189,7 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
   // nfft_owned = owned grid points in FFT decomp
   // ngrid_either = max of nbrick_onwed and nfft_owned
   // nfft = total FFT grid points
-  
+
   nbrick_owned = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) *
     (nzhi_in-nzlo_in+1);
   nbrick_ghosts = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
@@ -202,43 +202,43 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
   // instantiate FFT, GridComm, and Remap
 
   int tmp;
-  
+
   fft1 = new FFT3d(lmp,world,nx,ny,nz,
-		   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
-		   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
        1,0,&tmp,0);
-  //	   0,0,&tmp,0);
+  //       0,0,&tmp,0);
 
   fft2 = new FFT3d(lmp,world,nx,ny,nz,
                    nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
                    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
                    //1,0,&tmp,0);
                    0,0,&tmp,0);
-  
+
   gc = new GridComm(lmp,world,nx,ny,nz,
-		    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-		    nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out);
+                    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                    nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out);
 
   int nqty = flag3d ? 1 : 2;
   remap = new Remap(lmp,world,
-		    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-		    nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
-		    nqty,0,0,FFT_PRECISION,0);
-  
+                    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                    nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                    nqty,0,0,FFT_PRECISION,0);
+
   // memory allocations
 
   if (flag3d) {
     memory->create3d_offset(grid_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-			    nxlo_out,nxhi_out,"amoeba:grid_brick");
+                            nxlo_out,nxhi_out,"amoeba:grid_brick");
     grid_brick_start = &grid_brick[nzlo_out][nylo_out][nxlo_out];
     cgrid_brick = NULL;
   } else {
     memory->create4d_offset_last(cgrid_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-				 nxlo_out,nxhi_out,2,"amoeba:cgrid_brick");
+                                 nxlo_out,nxhi_out,2,"amoeba:cgrid_brick");
     grid_brick_start = &cgrid_brick[nzlo_out][nylo_out][nxlo_out][0];
     grid_brick = NULL;
   }
-  
+
   memory->create(grid_fft,ngrid_either,"amoeba:grid_fft");
   memory->create(cfft,2*ngrid_either,"amoeba:cfft");
 
@@ -263,7 +263,7 @@ AmoebaConvolution::~AmoebaConvolution()
   memory->destroy(gc_buf1);
   memory->destroy(gc_buf2);
   memory->destroy(remap_buf);
-  
+
   delete fft1;
   delete fft2;
   delete gc;
@@ -288,7 +288,7 @@ void *AmoebaConvolution::zero_3d()
 {
   if (!grid_brick) return NULL;
   memset(&(grid_brick[nzlo_out][nylo_out][nxlo_out]),0,
-	 nbrick_ghosts*sizeof(FFT_SCALAR));
+         nbrick_ghosts*sizeof(FFT_SCALAR));
   return (void *) grid_brick;
 }
 
@@ -298,7 +298,7 @@ void *AmoebaConvolution::zero_4d()
 {
   if (!cgrid_brick) return NULL;
   memset(&(cgrid_brick[nzlo_out][nylo_out][nxlo_out][0]),0,
-	 2*nbrick_ghosts*sizeof(FFT_SCALAR));
+         2*nbrick_ghosts*sizeof(FFT_SCALAR));
   return (void *) cgrid_brick;
 }
 
@@ -327,11 +327,11 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_3d()
   if (DEBUG) debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
 
   gc->reverse_comm(GridComm::PAIR,amoeba,1,sizeof(FFT_SCALAR),which,
-		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+                   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   if (DEBUG) debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
   if (DEBUG) debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm");
-  
+
   // copy owned 3d brick grid values to FFT grid
 
   n = 0;
@@ -339,7 +339,7 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_3d()
     for (iy = nylo_in; iy <= nyhi_in; iy++)
       for (ix = nxlo_in; ix <= nxhi_in; ix++)
         grid_fft[n++] = grid_brick[iz][iy][ix];
-  
+
   // remap FFT grid from brick to x pencil partitioning
 
   remap->perform(grid_fft,grid_fft,remap_buf);
@@ -348,7 +348,7 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_3d()
   if (DEBUG) debug_file(FFT,"pre.convo.post.remap");
 
   // copy real values into complex grid
-  
+
   n = 0;
   for (int i = 0; i < nfft_owned; i++) {
     cfft[n++] = grid_fft[i];
@@ -356,7 +356,7 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_3d()
   }
 
   // perform forward FFT
-  
+
   fft1->compute(cfft,cfft,FFT3d::FORWARD);
 
   if (SCALE) {
@@ -383,7 +383,7 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_4d()
   if (DEBUG) debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
 
   gc->reverse_comm(GridComm::PAIR,amoeba,2,sizeof(FFT_SCALAR),which,
-		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+                   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   if (DEBUG) debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
   if (DEBUG) debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm");
@@ -400,14 +400,14 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_4d()
 
   // remap FFT grid from brick to x pencil partitioning
   // NOTE: could just setup FFT to start from brick decomp and skip remap
-  
+
   remap->perform(cfft,cfft,remap_buf);
 
   if (DEBUG) debug_scalar(FFT,"PRE Convo / POST Remap");
   if (DEBUG) debug_file(FFT,"pre.convo.post.remap");
 
   // perform forward FFT
-  
+
   fft1->compute(cfft,cfft,FFT3d::FORWARD);
 
   if (SCALE) {
@@ -440,7 +440,7 @@ void *AmoebaConvolution::post_convolution()
 void *AmoebaConvolution::post_convolution_3d()
 {
   int ix,iy,iz,n;
-  
+
   // perform backward FFT
 
   if (DEBUG) debug_scalar(CFFT1,"POST Convo / PRE FFT");
@@ -457,17 +457,17 @@ void *AmoebaConvolution::post_convolution_3d()
   for (iz = nzlo_in; iz <= nzhi_in; iz++)
     for (iy = nylo_in; iy <= nyhi_in; iy++)
       for (ix = nxlo_in; ix <= nxhi_in; ix++) {
-	grid_brick[iz][iy][ix] = cfft[n];
-	n += 2;
+        grid_brick[iz][iy][ix] = cfft[n];
+        n += 2;
       }
-  
+
   // forward comm to populate ghost grid values
 
   if (DEBUG) debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
   if (DEBUG) debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
 
   gc->forward_comm(GridComm::PAIR,amoeba,1,sizeof(FFT_SCALAR),which,
-		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+                   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   return (void *) grid_brick;
 }
@@ -496,17 +496,17 @@ void *AmoebaConvolution::post_convolution_4d()
   for (iz = nzlo_in; iz <= nzhi_in; iz++)
     for (iy = nylo_in; iy <= nyhi_in; iy++)
       for (ix = nxlo_in; ix <= nxhi_in; ix++) {
-	cgrid_brick[iz][iy][ix][0] = cfft[n++];
-	cgrid_brick[iz][iy][ix][1] = cfft[n++];
+        cgrid_brick[iz][iy][ix][0] = cfft[n++];
+        cgrid_brick[iz][iy][ix][1] = cfft[n++];
       }
-  
+
   // forward comm to populate ghost grid values
 
   if (DEBUG) debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
   if (DEBUG) debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
 
   gc->forward_comm(GridComm::PAIR,amoeba,2,sizeof(FFT_SCALAR),which,
-		   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+                   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   return (void *) cgrid_brick;
 }
@@ -524,7 +524,7 @@ void AmoebaConvolution::kspacebbox(double r, double *b)
 {
   double *h = domain->h;
   double lx,ly,lz,xy,xz,yz;
-  
+
   lx = h[0]; ly = h[1]; lz = h[2];
   yz = h[3]; xz = h[4]; xy = h[5];
 
@@ -585,42 +585,42 @@ void AmoebaConvolution::debug_scalar(int array, const char *label)
   if (array == GRIDBRICK_OUT) {
     if (flag3d) {
       for (int iz = nzlo_out; iz <= nzhi_out; iz++)
-	for (int iy = nylo_out; iy <= nyhi_out; iy++)
-	  for (int ix = nxlo_out; ix <= nxhi_out; ix++)
-	    sum += grid_brick[iz][iy][ix];
+        for (int iy = nylo_out; iy <= nyhi_out; iy++)
+          for (int ix = nxlo_out; ix <= nxhi_out; ix++)
+            sum += grid_brick[iz][iy][ix];
     } else {
       for (int iz = nzlo_out; iz <= nzhi_out; iz++)
-	for (int iy = nylo_out; iy <= nyhi_out; iy++)
-	  for (int ix = nxlo_out; ix <= nxhi_out; ix++) {
-	    sum += cgrid_brick[iz][iy][ix][0];
-	    sum += cgrid_brick[iz][iy][ix][1];
-	  }
+        for (int iy = nylo_out; iy <= nyhi_out; iy++)
+          for (int ix = nxlo_out; ix <= nxhi_out; ix++) {
+            sum += cgrid_brick[iz][iy][ix][0];
+            sum += cgrid_brick[iz][iy][ix][1];
+          }
     }
   }
 
   if (array == GRIDBRICK_IN) {
     if (flag3d) {
       for (int iz = nzlo_in; iz <= nzhi_in; iz++)
-	for (int iy = nylo_in; iy <= nyhi_in; iy++)
-	  for (int ix = nxlo_in; ix <= nxhi_in; ix++)
-	    sum += grid_brick[iz][iy][ix];
+        for (int iy = nylo_in; iy <= nyhi_in; iy++)
+          for (int ix = nxlo_in; ix <= nxhi_in; ix++)
+            sum += grid_brick[iz][iy][ix];
     } else {
       for (int iz = nzlo_in; iz <= nzhi_in; iz++)
-	for (int iy = nylo_in; iy <= nyhi_in; iy++)
-	  for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
-	    sum += cgrid_brick[iz][iy][ix][0];
-	    sum += cgrid_brick[iz][iy][ix][1];
-	  }
+        for (int iy = nylo_in; iy <= nyhi_in; iy++)
+          for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+            sum += cgrid_brick[iz][iy][ix][0];
+            sum += cgrid_brick[iz][iy][ix][1];
+          }
     }
   }
 
   if (array == FFT) {
     if (flag3d) {
       for (int i = 0; i < nfft_owned; i++)
-	sum += grid_fft[i];
+        sum += grid_fft[i];
     } else {
       for (int i = 0; i < 2*nfft_owned; i++)
-	sum += cfft[i];
+        sum += cfft[i];
     }
   }
 
@@ -628,13 +628,13 @@ void AmoebaConvolution::debug_scalar(int array, const char *label)
     for (int i = 0; i < 2*nfft_owned; i++)
       sum += cfft[i];
   }
-  
+
   if (array == CFFT2) {
     for (int i = 0; i < 2*nbrick_owned; i++)
       sum += cfft[i];
   }
- 
-  /* 
+
+  /*
   double sumall;
   MPI_Allreduce(&sum,&sumall,1,MPI_DOUBLE,MPI_SUM,world);
   if (comm->me == 0) printf("%s: %s: %12.8g\n",labels[which],label,sumall);
@@ -654,14 +654,14 @@ void AmoebaConvolution::debug_file(int array, const char *label)
   int nprocs = comm->nprocs;
 
   // open file
-  
+
   char fname[128];
   sprintf(fname,"tmp.%s.%s",labels[which],label);
   if (me == 0) fp = fopen(fname,"w");
 
   // file header
   // ncol = # of columns, including grid cell ID
-  
+
   bigint ntot = nx * ny * nz;
 
   int ncol;
@@ -701,58 +701,58 @@ void AmoebaConvolution::debug_file(int array, const char *label)
 
   int ngridmax;
   MPI_Allreduce(&ngrid,&ngridmax,1,MPI_INT,MPI_MAX,world);
-  
+
   double *buf,*buf2;
   memory->create(buf,ncol*ngridmax,"amoeba:buf");
   memory->create(buf2,ncol*ngridmax,"amoeba:buf2");
 
   ngrid = 0;
-  
+
   if (array == GRIDBRICK_IN) {
     if (flag3d) {
       for (int iz = nzlo_in; iz <= nzhi_in; iz++)
-	for (int iy = nylo_in; iy <= nyhi_in; iy++)
-	  for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
-	    int id = iz*ny*nx + iy*nx + ix + 1;
-	    buf[ncol*ngrid] = id;
-	    buf[ncol*ngrid+1] = grid_brick[iz][iy][ix];
-	    ngrid++;
-	  }
+        for (int iy = nylo_in; iy <= nyhi_in; iy++)
+          for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+            int id = iz*ny*nx + iy*nx + ix + 1;
+            buf[ncol*ngrid] = id;
+            buf[ncol*ngrid+1] = grid_brick[iz][iy][ix];
+            ngrid++;
+          }
     } else {
       for (int iz = nzlo_in; iz <= nzhi_in; iz++)
-	for (int iy = nylo_in; iy <= nyhi_in; iy++)
-	  for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
-	    int id = iz*ny*nx + iy*nx + ix + 1;
-	    buf[ncol*ngrid] = id;
-	    buf[ncol*ngrid+1] = cgrid_brick[iz][iy][ix][0];
-	    buf[ncol*ngrid+2] = cgrid_brick[iz][iy][ix][1];
-	    ngrid++;
-	  }
+        for (int iy = nylo_in; iy <= nyhi_in; iy++)
+          for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+            int id = iz*ny*nx + iy*nx + ix + 1;
+            buf[ncol*ngrid] = id;
+            buf[ncol*ngrid+1] = cgrid_brick[iz][iy][ix][0];
+            buf[ncol*ngrid+2] = cgrid_brick[iz][iy][ix][1];
+            ngrid++;
+          }
     }
   }
-  
+
   if (array == FFT) {
     if (flag3d) {
       int m = 0;
       for (int iz = nzlo_fft; iz <= nzhi_fft; iz++)
-	for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
-	  for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
-	    int id = iz*ny*nx + iy*nx + ix + 1;
-	    buf[ncol*ngrid] = id;
-	    buf[ncol*ngrid+1] = grid_fft[m++];
-	    ngrid++;
-	  }
-    } else { 
+        for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
+          for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
+            int id = iz*ny*nx + iy*nx + ix + 1;
+            buf[ncol*ngrid] = id;
+            buf[ncol*ngrid+1] = grid_fft[m++];
+            ngrid++;
+          }
+    } else {
       int m = 0;
       for (int iz = nzlo_fft; iz <= nzhi_fft; iz++)
-	for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
-	  for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
-	    int id = iz*ny*nx + iy*nx + ix + 1;
-	    buf[ncol*ngrid] = id;
-	    buf[ncol*ngrid+1] = cfft[m++];
-	    buf[ncol*ngrid+2] = cfft[m++];
-	    ngrid++;
-	  }
+        for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
+          for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
+            int id = iz*ny*nx + iy*nx + ix + 1;
+            buf[ncol*ngrid] = id;
+            buf[ncol*ngrid+1] = cfft[m++];
+            buf[ncol*ngrid+2] = cfft[m++];
+            ngrid++;
+          }
     }
   }
 
@@ -760,62 +760,62 @@ void AmoebaConvolution::debug_file(int array, const char *label)
     int m = 0;
     for (int iz = nzlo_fft; iz <= nzhi_fft; iz++)
       for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
-	for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
-	  int id = iz*ny*nx + iy*nx + ix + 1;
-	  buf[ncol*ngrid] = id;
-	  buf[ncol*ngrid+1] = cfft[m++];
-	  buf[ncol*ngrid+2] = cfft[m++];
-	  ngrid++;
-	}
+        for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
+          int id = iz*ny*nx + iy*nx + ix + 1;
+          buf[ncol*ngrid] = id;
+          buf[ncol*ngrid+1] = cfft[m++];
+          buf[ncol*ngrid+2] = cfft[m++];
+          ngrid++;
+        }
   }
 
   if (array == CFFT2) {
     int m = 0;
     for (int iz = nzlo_in; iz <= nzhi_in; iz++)
       for (int iy = nylo_in; iy <= nyhi_in; iy++)
-	for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
-	  int id = iz*ny*nx + iy*nx + ix + 1;
-	  buf[ncol*ngrid] = id;
-	  buf[ncol*ngrid+1] = cfft[m++];
-	  buf[ncol*ngrid+2] = cfft[m++];
-	  ngrid++;
-	}
+        for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+          int id = iz*ny*nx + iy*nx + ix + 1;
+          buf[ncol*ngrid] = id;
+          buf[ncol*ngrid+1] = cfft[m++];
+          buf[ncol*ngrid+2] = cfft[m++];
+          ngrid++;
+        }
   }
-  
+
   // proc 0 outputs values
   // pings other procs, send/recv of their values
 
   int tmp,nlines;
   MPI_Request request;
   MPI_Status status;
-  
+
   if (me == 0) {
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
-	MPI_Irecv(buf,ngridmax*ncol,MPI_DOUBLE,iproc,0,world,&request);
-	MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world);
-	MPI_Wait(&request,&status);
-	MPI_Get_count(&status,MPI_DOUBLE,&nlines);
-	nlines /= ncol;
+        MPI_Irecv(buf,ngridmax*ncol,MPI_DOUBLE,iproc,0,world,&request);
+        MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world);
+        MPI_Wait(&request,&status);
+        MPI_Get_count(&status,MPI_DOUBLE,&nlines);
+        nlines /= ncol;
       } else nlines = ngrid;
 
       int n = 0;
       for (int m = 0; m < nlines; m++) {
-	if (ncol == 2)
-	  fprintf(fp,"%d %12.8g\n",(int) buf[n],buf[n+1]);
-	else if (ncol == 3) 
-	  fprintf(fp,"%d %12.8g %12.8g\n",(int ) buf[n],buf[n+1],buf[n+2]);
-	n += ncol;
+        if (ncol == 2)
+          fprintf(fp,"%d %12.8g\n",(int) buf[n],buf[n+1]);
+        else if (ncol == 3)
+          fprintf(fp,"%d %12.8g %12.8g\n",(int ) buf[n],buf[n+1],buf[n+2]);
+        n += ncol;
       }
     }
-    
+
   } else {
     MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(buf,ngrid*ncol,MPI_DOUBLE,0,0,world);
   }
-  
+
   // close file
-  
+
   if (me == 0) fclose(fp);
 
   // clean up
diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h
index 4821a034be..94502d3691 100644
--- a/src/AMOEBA/amoeba_convolution.h
+++ b/src/AMOEBA/amoeba_convolution.h
@@ -39,14 +39,14 @@ class AmoebaConvolution : protected Pointers {
   int nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out;
   int nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft;
   double *grid_brick_start;    // lower left corner of (c)grid_brick data
-  
+
   AmoebaConvolution(class LAMMPS *, class Pair *,
-		    int, int, int, int, int);
+                    int, int, int, int, int);
   ~AmoebaConvolution();
   void *zero();
   FFT_SCALAR *pre_convolution();
   void *post_convolution();
-    
+
  private:
   int which;                   // caller name for convolution being performed
   int flag3d;                  // 1 if using 3d grid_brick, 0 for 4d cgrid_brick
@@ -58,13 +58,13 @@ class AmoebaConvolution : protected Pointers {
   class FFT3d *fft1,*fft2;
   class GridComm *gc;
   class Remap *remap;
-  
+
   double ***grid_brick;        // 3d real brick grid with ghosts
   double ****cgrid_brick;      // 4d complex brick grid with ghosts
-  
+
   FFT_SCALAR *grid_fft;        // 3d FFT grid as 1d vector
   FFT_SCALAR *cfft;            // 3d complex FFT grid as 1d vector
-  
+
   double *gc_buf1,*gc_buf2;    // buffers for GridComm
   double *remap_buf;           // buffer for Remap
 
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index d7d66e7f42..ffd57c4044 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -97,7 +97,7 @@ void PairAmoeba::dispersion_real()
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   // owned atoms
-  
+
   double **x = atom->x;
   double **f = atom->f;
   int nlocal = atom->nlocal;
@@ -172,10 +172,10 @@ void PairAmoeba::dispersion_real()
         tk2 = tk * tk;
         damp3 = 1.0 - ti2*(1.0+di+0.5*di2)*expi - tk2*(1.0+dk+0.5*dk2)*expk -
           2.0*ti2*tk*(1.0+di)*expi - 2.0*tk2*ti*(1.0+dk)*expk;
-        damp5 = 1.0 - ti2*(1.0+di+0.5*di2+di3/6.0)*expi - 
-          tk2*(1.0+dk+0.5*dk2 + dk3/6.0)*expk - 
+        damp5 = 1.0 - ti2*(1.0+di+0.5*di2+di3/6.0)*expi -
+          tk2*(1.0+dk+0.5*dk2 + dk3/6.0)*expk -
           2.0*ti2*tk*(1.0+di+di2/3.0)*expi - 2.0*tk2*ti*(1.0+dk+dk2/3.0)*expk;
-        ddamp = 0.25 * di2 * ti2 * ai * expi * (r*ai+4.0*tk-1.0) + 
+        ddamp = 0.25 * di2 * ti2 * ai * expi * (r*ai+4.0*tk-1.0) +
           0.25 * dk2 * tk2 * ak * expk * (r*ak+4.0*ti-1.0);
 
       } else {
@@ -187,7 +187,7 @@ void PairAmoeba::dispersion_real()
       }
 
       damp = 1.5*damp5 - 0.5*damp3;
-      
+
       // apply damping and scaling factors for this interaction
 
       scale = factor_disp * damp*damp;
@@ -229,7 +229,7 @@ void PairAmoeba::dispersion_real()
       // energy = e
       // virial = 6-vec vir
       // NOTE: add tally function
-      
+
       if (evflag) {
       }
     }
@@ -298,11 +298,11 @@ void PairAmoeba::dispersion_kspace()
 
   // pre-convolution operations including forward FFT
   // gridfft = my portion of complex 3d grid in FFT decomposition
-  
+
   double *gridfft = d_kspace->pre_convolution();
 
   // ---------------------
-  // convolution operation 
+  // convolution operation
   // ---------------------
 
   nhalf1 = (nfft1+1) / 2;
@@ -329,39 +329,39 @@ void PairAmoeba::dispersion_kspace()
   for (k = nzlo; k <= nzhi; k++) {
     for (j = nylo; j <= nyhi; j++) {
       for (i = nxlo; i <= nxhi; i++) {
-    	r1 = (i >= nhalf1) ? i-nfft1 : i;
-	r2 = (j >= nhalf2) ? j-nfft2 : j;
-	r3 = (k >= nhalf3) ? k-nfft3 : k;
-	h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
-	h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
-	h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
-	hsq = h1*h1 + h2*h2 + h3*h3;
-	h = sqrt(hsq);
-	b = h*bfac;
-	hhh = h*hsq;
-	term = -b*b;
-	expterm = 0.0;
-	erfcterm = erfc(b);
-	denom = denom0*bsmod1[i]*bsmod2[j]*bsmod3[k];
-	if (term > -50.0 && hsq != 0.0) {
-	  expterm = exp(term);
-	  erfcterm = erfc(b);
-	  term1 = fac1*erfcterm*hhh + expterm*(fac2 + fac3*hsq);
-	  struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
-	  e = -(term1 / denom) * struc2;
-	  edisp += e;
-	  vterm = 3.0 * (fac1*erfcterm*h + fac3*expterm) * struc2/denom;
-	  virdisp[0] += h1*h1*vterm - e; 
-	  virdisp[1] += h2*h2*vterm - e;
-	  virdisp[2] += h3*h3*vterm - e;
-	  virdisp[3] += h1*h2*vterm;
-	  virdisp[4] += h1*h3*vterm;
-	  virdisp[5] += h2*h3*vterm;
-	} else term1 = 0.0;
-	// NOTE: pre-calc this division only once
-	gridfft[n] *= -(term1/denom);
-	gridfft[n+1] *= -(term1/denom);
-	n += 2;
+        r1 = (i >= nhalf1) ? i-nfft1 : i;
+        r2 = (j >= nhalf2) ? j-nfft2 : j;
+        r3 = (k >= nhalf3) ? k-nfft3 : k;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        h = sqrt(hsq);
+        b = h*bfac;
+        hhh = h*hsq;
+        term = -b*b;
+        expterm = 0.0;
+        erfcterm = erfc(b);
+        denom = denom0*bsmod1[i]*bsmod2[j]*bsmod3[k];
+        if (term > -50.0 && hsq != 0.0) {
+          expterm = exp(term);
+          erfcterm = erfc(b);
+          term1 = fac1*erfcterm*hhh + expterm*(fac2 + fac3*hsq);
+          struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
+          e = -(term1 / denom) * struc2;
+          edisp += e;
+          vterm = 3.0 * (fac1*erfcterm*h + fac3*expterm) * struc2/denom;
+          virdisp[0] += h1*h1*vterm - e;
+          virdisp[1] += h2*h2*vterm - e;
+          virdisp[2] += h3*h3*vterm - e;
+          virdisp[3] += h1*h2*vterm;
+          virdisp[4] += h1*h3*vterm;
+          virdisp[5] += h2*h3*vterm;
+        } else term1 = 0.0;
+        // NOTE: pre-calc this division only once
+        gridfft[n] *= -(term1/denom);
+        gridfft[n+1] *= -(term1/denom);
+        n += 2;
       }
     }
   }
@@ -371,7 +371,7 @@ void PairAmoeba::dispersion_kspace()
 
   double ***gridpost = (double ***) d_kspace->post_convolution();
 
-  // get first derivatives of the reciprocal space energy 
+  // get first derivatives of the reciprocal space energy
 
   int nlpts = (bsorder-1) / 2;
   int nrpts = bsorder - nlpts - 1;
@@ -391,17 +391,17 @@ void PairAmoeba::dispersion_kspace()
         t2 = thetai2[m][jb][0];
         dt2 = nfft2 * thetai2[m][jb][1];
 
-	i = igrid[m][0] - nlpts;
-	for (ib = 0; ib < bsorder; ib++) {
-	  t1 = thetai1[m][ib][0];
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          t1 = thetai1[m][ib][0];
           dt1 = nfft1 * thetai1[m][ib][1];
           term = gridpost[k][j][i];
           de1 += 2.0*term*dt1*t2*t3;
           de2 += 2.0*term*dt2*t1*t3;
           de3 += 2.0*term*dt3*t1*t2;
-	  i++;
+          i++;
         }
-	j++;
+        j++;
       }
       k++;
     }
@@ -415,7 +415,7 @@ void PairAmoeba::dispersion_kspace()
   // account for the energy and virial correction terms
 
   term = csixpr * aewald*aewald*aewald / denom0;
-  
+
   if (me == 0) {
     edisp -= term;
     virdisp[0] += term;
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index f67eacd879..e1d57e165d 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -135,7 +135,7 @@ void PairAmoeba::read_prmfile(char *filename)
     if (forcefield_flag == 0 && section != FFIELD)
       error->all(FLERR,"Force Field is not first section of "
                  "pair amoeba potential file");
-    if (section != FFIELD && section != LITERATURE && section != ATOMTYPE && 
+    if (section != FFIELD && section != LITERATURE && section != ATOMTYPE &&
         section != UNKNOWN && atomtype_flag == 0)
       error->all(FLERR,"Atom Type section of pair amoeba potential file "
                  "must come before all but Force Field section");
@@ -159,8 +159,8 @@ void PairAmoeba::read_prmfile(char *filename)
       // convert all chars in line to lower-case
 
       for (int i = 0; i < n; i++)
-	line[i] = tolower(line[i]);
-      
+        line[i] = tolower(line[i]);
+
       char *copy;
       char **words;
       int nwords = tokenize(line,words,copy);
@@ -205,11 +205,11 @@ void PairAmoeba::read_prmfile(char *filename)
 void PairAmoeba::read_keyfile(char *filename)
 {
   double aprd,bprd,cprd;
-  
+
   // default settings for which there are keyword options
 
   aprd = bprd = cprd = 0.0;
-  
+
   vdwcut = 9.0;
   vdwtaper = 0.9 * vdwcut;
   repcut = 6.0;
@@ -254,7 +254,7 @@ void PairAmoeba::read_keyfile(char *filename)
   // done if keyfile not specified by pair_coeff command
 
   if (!filename) return;
-  
+
   // open key file
 
   int me = comm->me;
@@ -320,14 +320,14 @@ void PairAmoeba::read_keyfile(char *filename)
       if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
       double taper = utils::numeric(FLERR,words[1],true,lmp);
       if (taper >= 1.0) {
-	vdwtaper = reptaper = disptaper = mpoletaper = ctrntaper = taper;
+        vdwtaper = reptaper = disptaper = mpoletaper = ctrntaper = taper;
       } else {
-	taper = -taper;
-	vdwtaper = taper * vdwcut;
-	reptaper = taper * repcut;
-	disptaper = taper * dispcut;
-	mpoletaper = taper * mpolecut;
-	ctrntaper = taper * ctrncut;
+        taper = -taper;
+        vdwtaper = taper * vdwcut;
+        reptaper = taper * repcut;
+        disptaper = taper * dispcut;
+        mpoletaper = taper * mpolecut;
+        ctrntaper = taper * ctrncut;
       }
     } else if (strcmp(keyword,"vdw-cutoff") == 0) {
       if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
@@ -396,7 +396,7 @@ void PairAmoeba::read_keyfile(char *filename)
     } else if (strcmp(keyword,"dewald") == 0) {
       if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
       use_dewald = 1;
-      
+
     } else if (strcmp(keyword,"pme-order") == 0) {
       if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
       bseorder = utils::numeric(FLERR,words[1],true,lmp);
@@ -409,24 +409,24 @@ void PairAmoeba::read_keyfile(char *filename)
 
     } else if (strcmp(keyword,"pme-grid") == 0) {
       if (nwords != 2 && nwords != 4)
-	error->all(FLERR,"AMOEBA keyfile line is invalid");
+        error->all(FLERR,"AMOEBA keyfile line is invalid");
       if (nwords == 2)
-	nefft1 = nefft2 = nefft3 = utils::numeric(FLERR,words[1],true,lmp);
+        nefft1 = nefft2 = nefft3 = utils::numeric(FLERR,words[1],true,lmp);
       else {
-	nefft1 = utils::numeric(FLERR,words[1],true,lmp);
-	nefft2 = utils::numeric(FLERR,words[2],true,lmp);
-	nefft3 = utils::numeric(FLERR,words[3],true,lmp);
+        nefft1 = utils::numeric(FLERR,words[1],true,lmp);
+        nefft2 = utils::numeric(FLERR,words[2],true,lmp);
+        nefft3 = utils::numeric(FLERR,words[3],true,lmp);
       }
       pmegrid_key = 1;
     } else if (strcmp(keyword,"dpme-grid") == 0) {
       if (nwords != 2 && nwords != 4)
-	error->all(FLERR,"AMOEBA keyfile line is invalid");
+        error->all(FLERR,"AMOEBA keyfile line is invalid");
       if (nwords == 2)
-	ndfft1 = ndfft2 = ndfft3 = utils::numeric(FLERR,words[1],true,lmp);
+        ndfft1 = ndfft2 = ndfft3 = utils::numeric(FLERR,words[1],true,lmp);
       else {
-	ndfft1 = utils::numeric(FLERR,words[1],true,lmp);
-	ndfft2 = utils::numeric(FLERR,words[2],true,lmp);
-	ndfft3 = utils::numeric(FLERR,words[3],true,lmp);
+        ndfft1 = utils::numeric(FLERR,words[1],true,lmp);
+        ndfft2 = utils::numeric(FLERR,words[2],true,lmp);
+        ndfft3 = utils::numeric(FLERR,words[3],true,lmp);
       }
       dpmegrid_key = 1;
 
@@ -448,27 +448,27 @@ void PairAmoeba::read_keyfile(char *filename)
     } else if (strcmp(words[0],"polarization") == 0) {
       if (strcmp(words[1],"mutual") == 0) poltyp = MUTUAL;
       else if (strstr(words[1],"opt") == words[1]) {
-	poltyp = OPT;
-	if (strcmp(words[1],"opt") == 0) optorder = 4;
-	else optorder = utils::inumeric(FLERR,&words[1][3],true,lmp);
-	if (optorder < 1 || optorder > 6) 
-	  error->all(FLERR,"Unrecognized polarization OPTn in AMOEBA FF file");
+        poltyp = OPT;
+        if (strcmp(words[1],"opt") == 0) optorder = 4;
+        else optorder = utils::inumeric(FLERR,&words[1][3],true,lmp);
+        if (optorder < 1 || optorder > 6)
+          error->all(FLERR,"Unrecognized polarization OPTn in AMOEBA FF file");
       } else if (strcmp(words[1],"tcg") == 0)
-	error->all(FLERR,"Polarization TCG not yet supported in AMOEBA/HIPPO");
+        error->all(FLERR,"Polarization TCG not yet supported in AMOEBA/HIPPO");
       else if (strcmp(words[1],"direct") == 0) poltyp = DIRECT;
       else error->all(FLERR,"Unrecognized polarization in AMOEBA FF file");
 
     } else if (strcmp(keyword,"polar-predict") == 0) {
       if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
       if (strcmp(words[1],"gear") == 0) {
-	polpred = GEAR;
-	maxualt = 7;
+        polpred = GEAR;
+        maxualt = 7;
       } else if (strcmp(words[1],"aspc") == 0) {
-	polpred = ASPC;
-	maxualt = 17;
+        polpred = ASPC;
+        maxualt = 17;
       } else if (strcmp(words[1],"lsqr") == 0) {
-	polpred = LSQR;
-	maxualt = 7;
+        polpred = LSQR;
+        maxualt = 7;
       } else error->all(FLERR,"AMOEBA keyfile line is invalid");
       use_pred = 1;
     } else if (strcmp(keyword,"polar-iter") == 0) {
@@ -493,7 +493,7 @@ void PairAmoeba::read_keyfile(char *filename)
     } else if (strcmp(keyword,"pcg-peek") == 0) {
       if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
       pcgpeek = utils::numeric(FLERR,words[1],true,lmp);
-      
+
     } else {}
 
     delete [] copy;
@@ -501,14 +501,14 @@ void PairAmoeba::read_keyfile(char *filename)
   }
 
   // close key file
-  
+
   if (me == 0) fclose(fptr);
 
   // cutoff resets for long-range interactions
 
   if (use_ewald) mpolecut = ewaldcut;
   if (use_dewald) dispcut = dewaldcut;
-  
+
   // error checks
 
   if (use_ewald || use_dewald) {
@@ -555,8 +555,8 @@ int PairAmoeba::read_section_name(FILE *fp, char *line)
     }
     break;
   }
-   
-  if ((strstr(words[0],"##") != words[0]) || 
+
+  if ((strstr(words[0],"##") != words[0]) ||
       (strstr(words[nwords-1],"##") != words[nwords-1]))
     error->one(FLERR,"Section header of pair amoeba potential file is invalid");
 
@@ -580,7 +580,7 @@ int PairAmoeba::read_section_name(FILE *fp, char *line)
 
 /* ---------------------------------------------------------------------- */
 
-int PairAmoeba::read_section_line(FILE *fp, char *line, 
+int PairAmoeba::read_section_line(FILE *fp, char *line,
                                   int &nextflag, char *next)
 {
   // loop on read line
@@ -594,7 +594,7 @@ int PairAmoeba::read_section_line(FILE *fp, char *line,
   //   until a line is blank, starts with #, starts with alpha char, or EOF
   // save next line read, and set nextflag for next call
   // return length of line
-  
+
   char *ptr,*copy,*copy_next;
   char **words,**words_next;
   int nwords,nwords_next;
@@ -776,7 +776,7 @@ void PairAmoeba::file_ffield(int nwords, char **words)
       poltyp = OPT;
       if (strcmp(words[1],"opt") == 0) optorder = 4;
       else optorder = utils::inumeric(FLERR,&words[1][3],true,lmp);
-      if (optorder < 1 || optorder > 6) 
+      if (optorder < 1 || optorder > 6)
         error->all(FLERR,"Unrecognized polarization OPTn in AMOEBA FF file");
     } else if (strcmp(words[1],"tcg") == 0)
       error->all(FLERR,"Polarization TCG not yet supported in AMOEBA/HIPPO");
@@ -785,7 +785,7 @@ void PairAmoeba::file_ffield(int nwords, char **words)
 
   // NOTE: enable all variants of special settings
   //       do these need to be set to defaults if don't appear in file?
-    
+
   } else if (strcmp(words[0],"vdw-12-scale") == 0) {
     special_hal[1] = utils::numeric(FLERR,words[1],true,lmp);
   } else if (strcmp(words[0],"vdw-13-scale") == 0) {
@@ -883,9 +883,9 @@ void PairAmoeba::file_atomtype(int nwords, char **words)
 {
   if (nwords < 8)
     error->all(FLERR,"AMOEBA atom type line is invalid");
-  if (strcmp(words[0],"atom") != 0) 
+  if (strcmp(words[0],"atom") != 0)
     error->all(FLERR,"AMOEBA atom type line is invalid");
- 
+
   int itype = utils::inumeric(FLERR,words[1],true,lmp);
   int iclass = utils::inumeric(FLERR,words[2],true,lmp);
 
@@ -913,7 +913,7 @@ void PairAmoeba::file_vdwl(int nwords, char **words)
 {
   if (nwords != 4 && nwords != 5)
     error->all(FLERR,"AMOEBA Van der Waals line is invalid");
-  if (strcmp(words[0],"vdw") != 0) 
+  if (strcmp(words[0],"vdw") != 0)
     error->all(FLERR,"AMOEBA Van der Waals line is invalid");
 
   int iclass = utils::inumeric(FLERR,words[1],true,lmp);
@@ -930,9 +930,9 @@ void PairAmoeba::file_vdwl(int nwords, char **words)
 
 void PairAmoeba::file_vdwl_pair(int nwords, char **words)
 {
-  if (nwords != 5) 
+  if (nwords != 5)
     error->all(FLERR,"AMOEBA Van der Waals pair line is invalid");
-  if (strcmp(words[0],"vdwpr") != 0) 
+  if (strcmp(words[0],"vdwpr") != 0)
     error->all(FLERR,"AMOEBA Van der Waals pair line is invalid");
 
   if (nvdwl_pair == max_vdwl_pair) {
@@ -955,7 +955,7 @@ void PairAmoeba::file_bstretch(int nwords, char **words)
 {
   if (nwords < 5)
     error->all(FLERR,"AMOEBA bond stretch line is invalid");
-  if (strcmp(words[0],"bond") != 0) 
+  if (strcmp(words[0],"bond") != 0)
     error->all(FLERR,"AMOEBA bond stretch line is invalid");
 }
 
@@ -963,9 +963,9 @@ void PairAmoeba::file_bstretch(int nwords, char **words)
 
 void PairAmoeba::file_sbend(int nwords, char **words)
 {
-  if (nwords != 6) 
+  if (nwords != 6)
     error->all(FLERR,"AMOEBA strectch-bend line is invalid");
-  if (strstr(words[0],"strbnd") != words[0]) 
+  if (strstr(words[0],"strbnd") != words[0])
     error->all(FLERR,"AMOEBA strectch-bend line is invalid");
 }
 
@@ -983,7 +983,7 @@ void PairAmoeba::file_pauli(int nwords, char **words)
 {
   if (nwords < 5)
     error->all(FLERR,"AMOEBA Pauli repulsion line is invalid");
-  if (strstr(words[0],"repulsion") != words[0]) 
+  if (strstr(words[0],"repulsion") != words[0])
     error->all(FLERR,"AMOEBA Pauli repulsion line is invalid");
 
   int itype = utils::inumeric(FLERR,words[1],true,lmp);
@@ -1003,7 +1003,7 @@ void PairAmoeba::file_dispersion(int nwords, char **words)
 {
   if (nwords < 4)
     error->all(FLERR,"AMOEBA dispersion line is invalid");
-  if (strstr(words[0],"dispersion") != words[0]) 
+  if (strstr(words[0],"dispersion") != words[0])
     error->all(FLERR,"AMOEBA dipersion line is invalid");
 
   int iclass = utils::inumeric(FLERR,words[1],true,lmp);
@@ -1020,7 +1020,7 @@ void PairAmoeba::file_ub(int nwords, char **words)
 {
   if (nwords != 6)
     error->all(FLERR,"AMOEBA Urey-Bradley line is invalid");
-  if (strstr(words[0],"ureybrad") != words[0]) 
+  if (strstr(words[0],"ureybrad") != words[0])
     error->all(FLERR,"AMOEBA Urey-Bradley line is invalid");
 }
 
@@ -1030,7 +1030,7 @@ void PairAmoeba::file_outplane(int nwords, char **words)
 {
   if (nwords != 6)
     error->all(FLERR,"AMOEBA out-of-plane bend line is invalid");
-  if (strstr(words[0],"opbend") != words[0]) 
+  if (strstr(words[0],"opbend") != words[0])
     error->all(FLERR,"AMOEBA out-of-plane bend line is invalid");
 }
 
@@ -1040,7 +1040,7 @@ void PairAmoeba::file_torsion(int nwords, char **words)
 {
   if (nwords != 14)
     error->all(FLERR,"AMOEBA torsional line is invalid");
-  if (strstr(words[0],"torsion") != words[0]) 
+  if (strstr(words[0],"torsion") != words[0])
     error->all(FLERR,"AMOEBA torsional line is invalid");
 }
 
@@ -1060,7 +1060,7 @@ void PairAmoeba::file_multipole(int nwords, char **words)
 {
   if (nwords < 12 || nwords > 15)
     error->all(FLERR,"AMOEBA atomic multipole line is invalid");
-  if (strstr(words[0],"multipole") != words[0]) 
+  if (strstr(words[0],"multipole") != words[0])
     error->all(FLERR,"AMOEBA atomic multipole line is invalid");
 
   int itype = utils::inumeric(FLERR,words[1],true,lmp);
@@ -1070,7 +1070,7 @@ void PairAmoeba::file_multipole(int nwords, char **words)
   int iframe = nmultiframe[itype];
   if (iframe == MAX_FRAME_PER_TYPE)
     error->all(FLERR,"AMOEBA MAX_FRAME_PER_TYPE is too small");
-  
+
   int extra;
   if (nwords == 12) {
     zpole[itype][iframe] = xpole[itype][iframe] = ypole[itype][iframe] = 0;
@@ -1116,7 +1116,7 @@ void PairAmoeba::file_multipole(int nwords, char **words)
   // quadrupole terms divided by 3 for use as traceless values
 
   for (int i = 1; i < 4; i++)
-    fpole[itype][iframe][i] *= BOHR; 
+    fpole[itype][iframe][i] *= BOHR;
   for (int i = 4; i < 13; i++)
     fpole[itype][iframe][i] *= BOHR*BOHR / 3.0;
 
@@ -1135,7 +1135,7 @@ void PairAmoeba::file_multipole(int nwords, char **words)
   xyzmax = MAX(xyzmax,ypole[itype][iframe]);
   if (xyzmax < 0) mpaxis[itype][iframe] = THREEFOLD;
   if (mpaxis[itype][iframe] < 0) error->all(FLERR,"Mpaxis value not set");
-  
+
   // now reset xyz pole to positive values
 
   if (xpole[itype][iframe] < 0) xpole[itype][iframe] = -xpole[itype][iframe];
@@ -1151,7 +1151,7 @@ void PairAmoeba::file_charge_penetration(int nwords, char **words)
 {
   if (nwords < 4)
     error->all(FLERR,"AMOEBA charge penetration line is invalid");
-  if (strstr(words[0],"chgpen") != words[0]) 
+  if (strstr(words[0],"chgpen") != words[0])
     error->all(FLERR,"AMOEBA charge penetration line is invalid");
 
   int iclass = utils::inumeric(FLERR,words[1],true,lmp);
@@ -1172,7 +1172,7 @@ void PairAmoeba::file_dippolar(int nwords, char **words)
 
   if (nwords < nparams)
     error->all(FLERR,"AMOEBA dipole polarizability line is invalid");
-  if (strstr(words[0],"polarize") != words[0]) 
+  if (strstr(words[0],"polarize") != words[0])
     error->all(FLERR,"AMOEBA dipole polarizability line is invalid");
 
   int itype = utils::inumeric(FLERR,words[1],true,lmp);
@@ -1193,7 +1193,7 @@ void PairAmoeba::file_dippolar(int nwords, char **words)
 
   npolgroup[itype] = ngroup;
   for (int igroup = 0; igroup < ngroup; igroup++)
-    polgroup[itype][igroup] = 
+    polgroup[itype][igroup] =
       utils::inumeric(FLERR,words[nparams+igroup],true,lmp);
 }
 
@@ -1203,7 +1203,7 @@ void PairAmoeba::file_charge_transfer(int nwords, char **words)
 {
   if (nwords < 4)
     error->all(FLERR,"AMOEBA charge transfer line is invalid");
-  if (strstr(words[0],"chgtrn") != words[0]) 
+  if (strstr(words[0],"chgtrn") != words[0])
     error->all(FLERR,"AMOEBA charge transfer line is invalid");
 
   int iclass = utils::inumeric(FLERR,words[1],true,lmp);
@@ -1223,7 +1223,7 @@ void PairAmoeba::initialize_type_class()
   n_amtype = n_amclass = 0;
   max_amtype = max_amclass = 0;
   nvdwl_pair = max_vdwl_pair = 0;
-    
+
   // per type data
 
   amtype_defined = NULL;
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index 3dd7663528..6e69baa11c 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -92,7 +92,7 @@ void PairAmoeba::hal()
       factor_hal = special_hal[special_which];
       if (factor_hal == 0.0) continue;
       j &= NEIGHMASK15;
-      
+
       xr = xi - xred[j][0];
       yr = yi - xred[j][1];
       zr = zi - xred[j][2];
@@ -141,7 +141,7 @@ void PairAmoeba::hal()
       }
 
       ehal += e;
-      
+
       // find the chain rule terms for derivative components
 
       de = de / rik;
@@ -151,13 +151,13 @@ void PairAmoeba::hal()
 
       // increment the total van der Waals energy and derivatives
       // if jv < 0, trigger an error, needed H-bond partner is missing
-      
+
       iv = ired2local[i];
       jv = ired2local[j];
       if (jv < 0)
-	error->one(FLERR,"AMOEBA hal cannot find H bond partner - "
-		   "ghost comm is too short");
-      
+        error->one(FLERR,"AMOEBA hal cannot find H bond partner - "
+                   "ghost comm is too short");
+
       if (i == iv) {
         f[i][0] -= dedx;
         f[i][1] -= dedy;
@@ -205,7 +205,7 @@ void PairAmoeba::hal()
       // energy = e
       // virial = 6-vec vir
       // NOTE: add tally function
-      
+
       if (evflag) {
       }
     }
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 312d71b3a8..65a2a8a55c 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -69,7 +69,7 @@ void PairAmoeba::induce()
 
   // set cutoffs, taper coeffs, and PME params
   // create qfac here, free at end of polar()
-  
+
   if (use_ewald) {
     choose(POLAR_LONG);
     int nmine = p_kspace->nfft_owned;
@@ -105,7 +105,7 @@ void PairAmoeba::induce()
   memory->create(usump,nlocal,3,"ameoba/induce:usump");
 
   // get the electrostatic field due to permanent multipoles
-  
+
   dfield0c(field,fieldp);
 
   // reverse comm to sum field,fieldp from ghost atoms to owned atoms
@@ -119,11 +119,11 @@ void PairAmoeba::induce()
   for (i = 0; i < nlocal; i++)
     if (atom->tag[i] == 1)
       printf("AAA FIELD atom %d: field %g %g %g: fieldp %g %g %g\n",
-	     atom->tag[i],
-	     field[i][0],field[i][1],field[i][2],
-	     fieldp[i][0],fieldp[i][1],fieldp[i][2]);
+             atom->tag[i],
+             field[i][0],field[i][1],field[i][2],
+             fieldp[i][0],fieldp[i][1],fieldp[i][2]);
   */
-  
+
   // set induced dipoles to polarizability times direct field
 
   for (i = 0; i < nlocal; i++) {
@@ -144,17 +144,17 @@ void PairAmoeba::induce()
   for (i = 0; i < nlocal; i++)
     if (atom->tag[i] == 1)
       printf("AAA UDIR atom %d: udir %g %g %g: udirp %g %g %g\n",
-	     atom->tag[i],
-	     DEBYE*udir[i][0],DEBYE*udir[i][1],DEBYE*udir[i][2],
-	     DEBYE*udirp[i][0],DEBYE*udirp[i][1],DEBYE*udirp[i][2]);
+             atom->tag[i],
+             DEBYE*udir[i][0],DEBYE*udir[i][1],DEBYE*udir[i][2],
+             DEBYE*udirp[i][0],DEBYE*udirp[i][1],DEBYE*udirp[i][2]);
   */
-  
+
   // get induced dipoles via the OPT extrapolation method
   // NOTE: any way to rewrite these loops to avoid allocating
   //       uopt,uoptp with a optorder+1 dimension, just optorder ??
   //       since no need to store optorder+1 values after these loops
 
-  if (poltyp == OPT) { 
+  if (poltyp == OPT) {
     for (i = 0; i < nlocal; i++) {
       for (j = 0; j < 3; j++) {
         uopt[i][0][j] = udir[i][j];
@@ -174,7 +174,7 @@ void PairAmoeba::induce()
       comm->reverse_comm(this);
 
       for (i = 0; i < nlocal; i++) {
-	itype = amtype[i];
+        itype = amtype[i];
         for (j = 0; j < 3; j++) {
           uopt[i][m][j] = polarity[itype] * field[i][j];
           uoptp[i][m][j] = polarity[itype] * fieldp[i][j];
@@ -263,15 +263,15 @@ void PairAmoeba::induce()
     /*
     for (i = 0; i < nlocal; i++)
       if (atom->tag[i] == 1)
-	printf("UFIELD atom %d: uind %g %g %g uinp %g %g %g "
-	       "field %g %g %g: fieldp %g %g %g\n",
-	       atom->tag[i],
-	       uind[i][0],uind[i][1],uind[i][2],
-	       uinp[i][0],uinp[i][1],uinp[i][2],
-	       field[i][0],field[i][1],field[i][2],
-	       fieldp[i][0],fieldp[i][1],fieldp[i][2]);
+        printf("UFIELD atom %d: uind %g %g %g uinp %g %g %g "
+               "field %g %g %g: fieldp %g %g %g\n",
+               atom->tag[i],
+               uind[i][0],uind[i][1],uind[i][2],
+               uinp[i][0],uinp[i][1],uinp[i][2],
+               field[i][0],field[i][1],field[i][2],
+               fieldp[i][0],fieldp[i][1],fieldp[i][2]);
     */
-    
+
     // set initial conjugate gradient residual and conjugate vector
 
     for (i = 0; i < nlocal; i++) {
@@ -295,7 +295,7 @@ void PairAmoeba::induce()
       cfstyle = RSD;
       comm->forward_comm(this);
       uscale0b(BUILD,rsd,rsdp,zrsd,zrsdp);
-      uscale0b(APPLY,rsd,rsdp,zrsd,zrsdp); 
+      uscale0b(APPLY,rsd,rsdp,zrsd,zrsdp);
       crstyle = ZRSD;
       comm->reverse_comm(this);
    }
@@ -312,15 +312,15 @@ void PairAmoeba::induce()
     /*
     for (i = 0; i < nlocal; i++)
       if (atom->tag[i] == 1)
-	printf("CONJ atom %d: rsd %g %g %g rsdp %g %g %g "
-	       "conj %g %g %g: conjp %g %g %g\n",
-	       atom->tag[i],
-	       rsd[i][0],rsd[i][1],rsd[i][2],
-	       rsdp[i][0],rsdp[i][1],rsdp[i][2],
-	       conj[i][0],conj[i][1],conj[i][2],
-	       conjp[i][0],conjp[i][1],conjp[i][2]);
+        printf("CONJ atom %d: rsd %g %g %g rsdp %g %g %g "
+               "conj %g %g %g: conjp %g %g %g\n",
+               atom->tag[i],
+               rsd[i][0],rsd[i][1],rsd[i][2],
+               rsdp[i][0],rsdp[i][1],rsdp[i][2],
+               conj[i][0],conj[i][1],conj[i][2],
+               conjp[i][0],conjp[i][1],conjp[i][2]);
     */
-    
+
     // conjugate gradient iteration of the mutual induced dipoles
 
     while (!done) {
@@ -349,15 +349,15 @@ void PairAmoeba::induce()
 
       /*
       for (i = 0; i < nlocal; i++)
-	if (atom->tag[i] == 1)
-	  printf("POST-COMM FIELD atom %d: field %g %g %g: fieldp %g %g %g\n",
-		 atom->tag[i],
-		 uind[i][0],uind[i][1],uind[i][2],
-		 uinp[i][0],uinp[i][1],uinp[i][2],
-		 field[i][0],field[i][1],field[i][2],
-		 fieldp[i][0],fieldp[i][1],fieldp[i][2]);
+        if (atom->tag[i] == 1)
+          printf("POST-COMM FIELD atom %d: field %g %g %g: fieldp %g %g %g\n",
+                 atom->tag[i],
+                 uind[i][0],uind[i][1],uind[i][2],
+                 uinp[i][0],uinp[i][1],uinp[i][2],
+                 field[i][0],field[i][1],field[i][2],
+                 fieldp[i][0],fieldp[i][1],fieldp[i][2]);
       */
-      
+
       for (i = 0; i < nlocal; i++) {
         for (j = 0; j < 3; j++) {
           uind[i][j] = vec[i][j];
@@ -409,17 +409,17 @@ void PairAmoeba::induce()
 
       /*
       for (i = 0; i < nlocal; i++)
-	if (atom->tag[i] == 1)
-	  printf("POST-MPI UIND atom %d: uind %g %g %g: uinp %g %g %g\n",
-		 atom->tag[i],
-		 uind[i][0],uind[i][1],uind[i][2],
-		 uinp[i][0],uinp[i][1],uinp[i][2]);
+        if (atom->tag[i] == 1)
+          printf("POST-MPI UIND atom %d: uind %g %g %g: uinp %g %g %g\n",
+                 atom->tag[i],
+                 uind[i][0],uind[i][1],uind[i][2],
+                 uinp[i][0],uinp[i][1],uinp[i][2]);
       */
-      
+
       if (pcgprec) {
         cfstyle = RSD;
         comm->forward_comm(this);
-        uscale0b(APPLY,rsd,rsdp,zrsd,zrsdp); 
+        uscale0b(APPLY,rsd,rsdp,zrsd,zrsdp);
         crstyle = ZRSD;
         comm->reverse_comm(this);
       }
@@ -428,16 +428,16 @@ void PairAmoeba::induce()
 
       /*
       for (i = 0; i < nlocal; i++)
-	if (atom->tag[i] == 1)
-	  printf("POST-PRECOND atom %d: rsd %g %g %g: rsdp %g %g %g "
-		 "zrsd %g %g %g: zrsdp %g %g %g\n",
-		 atom->tag[i],
-		 rsd[i][0],rsd[i][1],rsd[i][2],
-		 rsdp[i][0],rsdp[i][1],rsdp[i][2],
-		 zrsd[i][0],zrsd[i][1],zrsd[i][2],
-		 zrsdp[i][0],zrsdp[i][1],zrsdp[i][2]);
+        if (atom->tag[i] == 1)
+          printf("POST-PRECOND atom %d: rsd %g %g %g: rsdp %g %g %g "
+                 "zrsd %g %g %g: zrsdp %g %g %g\n",
+                 atom->tag[i],
+                 rsd[i][0],rsd[i][1],rsd[i][2],
+                 rsdp[i][0],rsdp[i][1],rsdp[i][2],
+                 zrsd[i][0],zrsd[i][1],zrsd[i][2],
+                 zrsdp[i][0],zrsdp[i][1],zrsdp[i][2]);
       */
-      
+
       b = 0.0;
       bp = 0.0;
 
@@ -508,7 +508,7 @@ void PairAmoeba::induce()
                uind[i][0],uind[i][1],uind[i][2],
                uinp[i][0],uinp[i][1],uinp[i][2]);
       */
-      
+
       if (done) {
         for (i = 0; i < nlocal; i++) {
           term = pcgpeek * poli[i];
@@ -523,25 +523,25 @@ void PairAmoeba::induce()
 
       /*
       for (i = 0; i < nlocal; i++)
-	if (atom->tag[i] == 1)
-	  printf("POST-DONE UIND atom %d: uind %g %g %g: uinp %g %g %g\n",
-		 atom->tag[i],
-		 DEBYE*uind[i][0],DEBYE*uind[i][1],DEBYE*uind[i][2],
-		 DEBYE*uinp[i][0],DEBYE*uinp[i][1],DEBYE*uinp[i][2]);
+        if (atom->tag[i] == 1)
+          printf("POST-DONE UIND atom %d: uind %g %g %g: uinp %g %g %g\n",
+                 atom->tag[i],
+                 DEBYE*uind[i][0],DEBYE*uind[i][1],DEBYE*uind[i][2],
+                 DEBYE*uinp[i][0],DEBYE*uinp[i][1],DEBYE*uinp[i][2]);
       */
     }
 
     // terminate the calculation if dipoles failed to converge
     // NOTE: could make this an error
-    
+
     if (iter >= maxiter || eps > epsold)
       if (me == 0)
-	error->warning(FLERR,"AMOEBA induced dipoles did not converge");
+        error->warning(FLERR,"AMOEBA induced dipoles did not converge");
   }
 
   // DEBUG output to dump file
 
-  if (UIND_DEBUG) 
+  if (UIND_DEBUG)
     dump6(fp_uind,"id uindx uindy uindz uinpx uinpy uinpz",DEBYE,uind,uinp);
 
   // deallocation of arrays
@@ -622,7 +622,7 @@ void PairAmoeba::ulspred()
 
   // derive normal equations corresponding to least squares fit
   // NOTE: check all N vs N-1 indices in code from here down
-    
+
   } else if (polpred == LSQR) {
     double ***udalt = fixudalt->tstore;
     double ***upalt = fixupalt->tstore;
@@ -722,7 +722,7 @@ void PairAmoeba::ufield0c(double **field, double **fieldp)
   // get the real space portion of the mutual field
 
   if (polar_rspace_flag) umutual2b(field,fieldp);
-  
+
   // add the self-energy portion of the mutual field
 
   term = (4.0/3.0) * aewald*aewald*aewald / MY_PIS;
@@ -731,13 +731,13 @@ void PairAmoeba::ufield0c(double **field, double **fieldp)
       field[i][j] += term*uind[i][j];
       fieldp[i][j] += term*uinp[i][j];
     }
-    
+
     /*
     // DEBUG
 
     printf("UMUTUAL2B SELF i %d term %g aewald %g uind %g %g %g field %g %g %g\n",
-	   atom->tag[i],term,aewald,
-	   uind[i][0],uind[i][1],uind[i][2],field[i][0],field[i][1],field[i][2]);
+           atom->tag[i],term,aewald,
+           uind[i][0],uind[i][1],uind[i][2],field[i][0],field[i][1],field[i][2]);
     */
   }
 }
@@ -748,7 +748,7 @@ void PairAmoeba::ufield0c(double **field, double **fieldp)
    gradient induced dipole solver using a neighbor pair list
 ------------------------------------------------------------------------- */
 
-void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp, 
+void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
                           double **zrsd, double **zrsdp)
 {
   int i,j,k,m,itype,jtype,iclass,jclass,igroup,jgroup;
@@ -806,7 +806,7 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
     }
 
     // zero zrsd,zrsdp for ghost atoms only
-    
+
     for (i = nlocal; i < nall; i++) {
       for (j = 0; j < 3; j++) {
         zrsd[i][j] = 0.0;
@@ -824,7 +824,7 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
 
       for (jj = 0; jj < jnum; jj++) {
         j = jlist[jj];
-	j &= NEIGHMASK15;
+        j &= NEIGHMASK15;
 
         m1 = pclist[0];
         m2 = pclist[1];
@@ -866,7 +866,7 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
     itype = amtype[i];
     iclass = amtype2class[itype];
     igroup = amgroup[i];
-    
+
     jlist = firstneigh_precond[i];
     jnum = numneigh_precond[i];
 
@@ -929,7 +929,7 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
         scale3 = factor_wscale * dmpik[2];
         scale5 = factor_wscale * dmpik[4];
       }
-      
+
       polik = poli * polarity[jtype];
       rr3 = scale3 * polik / (r*r2);
       rr5 = 3.0 * scale5 * polik / (r*r2*r2);
@@ -942,16 +942,16 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
       pclist[5] = rr5*zr*zr - rr3;
 
       // DEBUG
-      
+
       /*
       printf("PCLIST: ij %d %d: pc1-6 %g %g %g %g %g %g\n",
-	     atom->tag[i],atom->tag[j],
-	     pclist[0],pclist[1],pclist[2],pclist[3],pclist[4],pclist[5]);
+             atom->tag[i],atom->tag[j],
+             pclist[0],pclist[1],pclist[2],pclist[3],pclist[4],pclist[5]);
       printf("  AMOEBA: scale35 %g %g pdamp %g thole %g "
-	     "pgamma %g facUscale %g damp %g\n",
-	     scale3,scale5,pdamp[jtype],thole[jtype],pgamma,factor_uscale,damp);
+             "pgamma %g facUscale %g damp %g\n",
+             scale3,scale5,pdamp[jtype],thole[jtype],pgamma,factor_uscale,damp);
       */
-      
+
       pclist += 6;
     }
   }
@@ -1023,7 +1023,7 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
   double **fuind,**fuinp;
   double **fdip_phi1,**fdip_phi2,**fdip_sum_phi;
   double **dipfield1,**dipfield2;
-  
+
   // return if the Ewald coefficient is zero
 
   if (aewald < 1.0e-6) return;
@@ -1061,7 +1061,7 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
   */
 
   // gridpre = my portion of 4d grid in brick decomp w/ ghost values
-  
+
   double ****gridpre = (double ****) ic_kspace->zero();
 
   // map 2 values to grid
@@ -1070,11 +1070,11 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
 
   // pre-convolution operations including forward FFT
   // gridfft = my portion of complex 3d grid in FFT decomposition
-  
+
   double *gridfft = ic_kspace->pre_convolution();
 
   // ---------------------
-  // convolution operation 
+  // convolution operation
   // ---------------------
 
   nxlo = ic_kspace->nxlo_fft;
@@ -1093,7 +1093,7 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
         term = qfac[m++];
         gridfft[n] *= term;
         gridfft[n+1] *= term;
-	n += 2;
+        n += 2;
       }
     }
   }
@@ -1104,7 +1104,7 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
   double ****gridpost = (double ****) ic_kspace->post_convolution();
 
   // get potential
-  
+
   fphi_uind(gridpost,fdip_phi1,fdip_phi2,fdip_sum_phi);
 
   // printf ("fdip_phi1_uind %g %g %g %g %g %g %g %g %g %g\n",
@@ -1138,9 +1138,9 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
 
   for (i = 0; i < nlocal; i++) {
     for (j = 0; j < 3; j++) {
-      dipfield1[i][j] = a[j][0]*fdip_phi1[i][1] + 
+      dipfield1[i][j] = a[j][0]*fdip_phi1[i][1] +
         a[j][1]*fdip_phi1[i][2] + a[j][2]*fdip_phi1[i][3];
-      dipfield2[i][j] = a[j][0]*fdip_phi2[i][1] + 
+      dipfield2[i][j] = a[j][0]*fdip_phi2[i][1] +
         a[j][1]*fdip_phi2[i][2] + a[j][2]*fdip_phi2[i][3];
     }
   }
@@ -1205,15 +1205,15 @@ void PairAmoeba::umutual2b(double **field, double **fieldp)
       fid[0] = tdipdip[0]*uindj[0] + tdipdip[1]*uindj[1] + tdipdip[2]*uindj[2];
       fid[1] = tdipdip[1]*uindj[0] + tdipdip[3]*uindj[1] + tdipdip[4]*uindj[2];
       fid[2] = tdipdip[2]*uindj[0] + tdipdip[4]*uindj[1] + tdipdip[5]*uindj[2];
-      
+
       fkd[0] = tdipdip[0]*uindi[0] + tdipdip[1]*uindi[1] + tdipdip[2]*uindi[2];
       fkd[1] = tdipdip[1]*uindi[0] + tdipdip[3]*uindi[1] + tdipdip[4]*uindi[2];
       fkd[2] = tdipdip[2]*uindi[0] + tdipdip[4]*uindi[1] + tdipdip[5]*uindi[2];
-      
+
       fip[0] = tdipdip[0]*uinpj[0] + tdipdip[1]*uinpj[1] + tdipdip[2]*uinpj[2];
       fip[1] = tdipdip[1]*uinpj[0] + tdipdip[3]*uinpj[1] + tdipdip[4]*uinpj[2];
       fip[2] = tdipdip[2]*uinpj[0] + tdipdip[4]*uinpj[1] + tdipdip[5]*uinpj[2];
-      
+
       fkp[0] = tdipdip[0]*uinpi[0] + tdipdip[1]*uinpi[1] + tdipdip[2]*uinpi[2];
       fkp[1] = tdipdip[1]*uinpi[0] + tdipdip[3]*uinpi[1] + tdipdip[4]*uinpi[2];
       fkp[2] = tdipdip[2]*uinpi[0] + tdipdip[4]*uinpi[1] + tdipdip[5]*uinpi[2];
@@ -1222,21 +1222,21 @@ void PairAmoeba::umutual2b(double **field, double **fieldp)
 
       /*
       if (atom->tag[i] == 1 || atom->tag[j] == 1) {
-	printf ("TDIPDIP ij %d %d: tdd %g %g %g %g %g %g\n",
-		atom->tag[i],atom->tag[j],
-		tdipdip[0],tdipdip[1],tdipdip[2],
-		tdipdip[3],tdipdip[4],tdipdip[5]);
-	printf ("FIDFKD ij %d %d: fid %g %g %g fkd %g %g %g\n",
-		atom->tag[i],atom->tag[j],
-		fid[0],fid[1],fid[2],
-		fkd[0],fkd[1],fkd[2]);
-      } 
-      */     
-      
+        printf ("TDIPDIP ij %d %d: tdd %g %g %g %g %g %g\n",
+                atom->tag[i],atom->tag[j],
+                tdipdip[0],tdipdip[1],tdipdip[2],
+                tdipdip[3],tdipdip[4],tdipdip[5]);
+        printf ("FIDFKD ij %d %d: fid %g %g %g fkd %g %g %g\n",
+                atom->tag[i],atom->tag[j],
+                fid[0],fid[1],fid[2],
+                fkd[0],fkd[1],fkd[2]);
+      }
+      */
+
       tdipdip += 6;
 
       // increment the field at each site due to this interaction
-      
+
       for (m = 0; m < 3; m++) {
         field[i][m] += fid[m];
         field[j][m] += fkd[m];
@@ -1264,7 +1264,7 @@ void PairAmoeba::udirect1(double **field)
   double volterm,denom;
   double hsq,expterm;
   double term,pterm;
-  
+
   // return if the Ewald coefficient is zero
 
   if (aewald < 1.0e-6) return;
@@ -1282,7 +1282,7 @@ void PairAmoeba::udirect1(double **field)
   memory->create(fmp,nlocal,10,"ameoba/induce:fmp");
   memory->create(cphi,nlocal,10,"ameoba/induce:cphi");
   memory->create(fphi,nlocal,20,"ameoba/induce:fphi");
-  
+
   // FFT moduli pre-computations
   // set igrid for each atom and its B-spline coeffs
 
@@ -1308,14 +1308,14 @@ void PairAmoeba::udirect1(double **field)
     cmp[i][8] = 2.0 * rpole[i][6];
     cmp[i][9] = 2.0 * rpole[i][9];
   }
-  
+
   // convert Cartesian multipoles to fractional coordinates
 
   cmp_to_fmp(cmp,fmp);
 
   // gridpre = my portion of 3d grid in brick decomp w/ ghost values
   // zeroed by setup()
-  
+
   double ***gridpre = (double ***) i_kspace->zero();
 
   // map multipole moments to grid
@@ -1324,11 +1324,11 @@ void PairAmoeba::udirect1(double **field)
 
   // pre-convolution operations including forward FFT
   // gridfft = my 1d portion of complex 3d grid in FFT decomp
-  
+
   double *gridfft = i_kspace->pre_convolution();
 
   // ---------------------
-  // convolution operation 
+  // convolution operation
   // ---------------------
 
   nhalf1 = (nfft1+1) / 2;
@@ -1341,28 +1341,28 @@ void PairAmoeba::udirect1(double **field)
   nyhi = i_kspace->nyhi_fft;
   nzlo = i_kspace->nzlo_fft;
   nzhi = i_kspace->nzhi_fft;
-  
+
   m = n = 0;
   for (k = nzlo; k <= nzhi; k++) {
     for (j = nylo; j <= nyhi; j++) {
       for (i = nxlo; i <= nxhi; i++) {
-	r1 = (i >= nhalf1) ? i-nfft1 : i;
-	r2 = (j >= nhalf2) ? j-nfft2 : j;
-	r3 = (k >= nhalf3) ? k-nfft3 : k;
-	h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
-	h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
-	h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
-	hsq = h1*h1 + h2*h2 + h3*h3;
-	term = -pterm * hsq;
-	expterm = 0.0;
-	if (term > -50.0 && hsq != 0.0) {
-	  denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
-	  expterm = exp(term) / denom;
-	}
-	qfac[m++] = expterm;
+        r1 = (i >= nhalf1) ? i-nfft1 : i;
+        r2 = (j >= nhalf2) ? j-nfft2 : j;
+        r3 = (k >= nhalf3) ? k-nfft3 : k;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        term = -pterm * hsq;
+        expterm = 0.0;
+        if (term > -50.0 && hsq != 0.0) {
+          denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+          expterm = exp(term) / denom;
+        }
+        qfac[m++] = expterm;
         gridfft[n] *= expterm;
         gridfft[n+1] *= expterm;
-	n += 2;
+        n += 2;
       }
     }
   }
@@ -1373,11 +1373,11 @@ void PairAmoeba::udirect1(double **field)
   double ***gridpost = (double ***) i_kspace->post_convolution();
 
   // get potential
-  
+
   fphi_mpole(gridpost,fphi);
 
-	// printf ("fphi %g %g %g %g %g %g %g %g %g %g %g %g\n",
-	// 	fphi[1][1],fphi[1][2],fphi[1][3],fphi[1][4],fphi[1][5],
+        // printf ("fphi %g %g %g %g %g %g %g %g %g %g %g %g\n",
+        // 	fphi[1][1],fphi[1][2],fphi[1][3],fphi[1][4],fphi[1][5],
   //   fphi[1][6],fphi[1][7],fphi[1][8],fphi[1][9],fphi[1][10],
   //   fphi[1][11],fphi[1][12]);
 
@@ -1453,7 +1453,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
   firstneigh = list->firstneigh;
 
   // NOTE: doesn't this have a problem if aewald is tiny ??
-  
+
   aesq2 = 2.0 * aewald * aewald;
   aesq2n = 0.0;
   if (aewald > 0.0) aesq2n = 1.0 / (MY_PIS*aewald);
@@ -1505,17 +1505,17 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
       printf("Atom 4 is in group %d\n",igroup);
       printf("Atoms in same group:");
       for (int ig = 0; ig < atom->nlocal; ig++)
-	if (amgroup[ig] == igroup) printf(" %d",atom->tag[ig]);
+        if (amgroup[ig] == igroup) printf(" %d",atom->tag[ig]);
       printf("\n");
     }
     */
-    
+
     // evaluate all sites within the cutoff distance
 
     for (jj = 0; jj < jnum; jj++) {
       jextra = jlist[jj];
       j = jextra & NEIGHMASK15;
-      
+
       xr = x[j][0] - x[i][0];
       yr = x[j][1] - x[i][1];
       zr = x[j][2] - x[i][2];
@@ -1525,36 +1525,36 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
       jtype = amtype[j];
       jclass = amtype2class[jtype];
       jgroup = amgroup[j];
-      
+
       if (amoeba) {
-	factor_wscale = special_polar_wscale[sbmask15(jextra)];
-	if (igroup == jgroup) {
-	  factor_pscale = special_polar_piscale[sbmask15(jextra)];
-	  factor_dscale = polar_dscale;
-	  factor_uscale = polar_uscale;
-	} else {
-	  factor_pscale = special_polar_pscale[sbmask15(jextra)];
-	  factor_dscale = factor_uscale = 1.0;
-	}
-	
+        factor_wscale = special_polar_wscale[sbmask15(jextra)];
+        if (igroup == jgroup) {
+          factor_pscale = special_polar_piscale[sbmask15(jextra)];
+          factor_dscale = polar_dscale;
+          factor_uscale = polar_uscale;
+        } else {
+          factor_pscale = special_polar_pscale[sbmask15(jextra)];
+          factor_dscale = factor_uscale = 1.0;
+        }
+
       } else if (hippo) {
-	factor_wscale = special_polar_wscale[sbmask15(jextra)];
-	if (igroup == jgroup) {
-	  factor_dscale = factor_pscale = special_polar_piscale[sbmask15(jextra)];
-	  factor_uscale = polar_uscale;
-	} else {
-	  factor_dscale = factor_pscale = special_polar_pscale[sbmask15(jextra)];
-	  factor_uscale = 1.0;
-	}
+        factor_wscale = special_polar_wscale[sbmask15(jextra)];
+        if (igroup == jgroup) {
+          factor_dscale = factor_pscale = special_polar_piscale[sbmask15(jextra)];
+          factor_uscale = polar_uscale;
+        } else {
+          factor_dscale = factor_pscale = special_polar_pscale[sbmask15(jextra)];
+          factor_uscale = 1.0;
+        }
       }
 
       // DEBUG
 
       /*
       if (atom->tag[i] == 4 || atom->tag[j] == 4) {
-	printf("PAIR ij %d %d ij group %d %d wpdu scale %g %g %g %g\n",
-	       atom->tag[i],atom->tag[j],igroup,jgroup,
-	       factor_wscale,factor_pscale,factor_dscale,factor_uscale);
+        printf("PAIR ij %d %d ij group %d %d wpdu scale %g %g %g %g\n",
+               atom->tag[i],atom->tag[j],igroup,jgroup,
+               factor_wscale,factor_pscale,factor_dscale,factor_uscale);
       }
       */
 
@@ -1574,7 +1574,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
       qkyy = rpole[j][8];
       qkyz = rpole[j][9];
       qkzz = rpole[j][12];
-        
+
       // intermediates involving moments and separation distance
 
       dir = dix*xr + diy*yr + diz*zr;
@@ -1587,7 +1587,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
       qky = qkxy*xr + qkyy*yr + qkyz*zr;
       qkz = qkxz*xr + qkyz*yr + qkzz*zr;
       qkr = qkx*xr + qky*yr + qkz*zr;
-        
+
       // calculate the real space Ewald error function terms
 
       ralpha = aewald * r;
@@ -1599,7 +1599,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
         aefac = aesq2 * aefac;
         bn[m] = (bfac*bn[m-1]+aefac*exp2a) * rr2;
       }
-      
+
       // find the field components for Thole polarization damping
 
       if (amoeba) {
@@ -1633,24 +1633,24 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
         bcn[0] = bn[1] - (1.0-scalek*scale3)*rr3;
         bcn[1] = bn[2] - (1.0-scalek*scale5)*rr5;
         bcn[2] = bn[3] - (1.0-scalek*scale7)*rr7;
-        fid[0] = -xr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) - 
+        fid[0] = -xr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
           bcn[0]*dkx + 2.0*bcn[1]*qkx;
-        fid[1] = -yr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) - 
+        fid[1] = -yr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
           bcn[0]*dky + 2.0*bcn[1]*qky;
-        fid[2] = -zr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) - 
+        fid[2] = -zr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
           bcn[0]*dkz + 2.0*bcn[1]*qkz;
-        fkd[0] = xr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) - 
+        fkd[0] = xr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
           bcn[0]*dix - 2.0*bcn[1]*qix;
-        fkd[1] = yr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) - 
+        fkd[1] = yr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
           bcn[0]*diy - 2.0*bcn[1]*qiy;
-        fkd[2] = zr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) - 
+        fkd[2] = zr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
           bcn[0]*diz - 2.0*bcn[1]*qiz;
-          
+
         scalek = factor_pscale;
         bcn[0] = bn[1] - (1.0-scalek*scale3)*rr3;
         bcn[1] = bn[2] - (1.0-scalek*scale5)*rr5;
         bcn[2] = bn[3] - (1.0-scalek*scale7)*rr7;
-        fip[0] = -xr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) - 
+        fip[0] = -xr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
           bcn[0]*dkx + 2.0*bcn[1]*qkx;
         fip[1] = -yr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
           bcn[0]*dky + 2.0*bcn[1]*qky;
@@ -1662,7 +1662,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
           bcn[0]*diy - 2.0*bcn[1]*qiy;
         fkp[2] = zr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
           bcn[0]*diz - 2.0*bcn[1]*qiz;
-            
+
         // find terms needed later to compute mutual polarization
 
         if (poltyp != DIRECT) {
@@ -1681,7 +1681,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
           scalek = factor_uscale;
           bcn[0] = bn[1] - (1.0-scalek*scale3)*rr3;
           bcn[1] = bn[2] - (1.0-scalek*scale5)*rr5;
-          
+
           neighptr[n++] = j;
           tdipdip[ndip++] = -bcn[0] + bcn[1]*xr*xr;
           tdipdip[ndip++] = bcn[1]*xr*yr;
@@ -1690,7 +1690,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
           tdipdip[ndip++] = bcn[1]*yr*zr;
           tdipdip[ndip++] = -bcn[0] + bcn[1]*zr*zr;
         }
-          
+
       // find the field components for charge penetration damping
 
       } else if (hippo) {
@@ -1698,7 +1698,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
         alphak = palpha[jclass];
         valk = pval[j];
         dampdir(r,alphai,alphak,dmpi,dmpk);
-          
+
         scalek = factor_dscale;
         rr3i = bn[1] - (1.0-scalek*dmpi[2])*rr3;
         rr5i = bn[2] - (1.0-scalek*dmpi[4])*rr5;
@@ -1741,7 +1741,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
           rr3i*diy - 2.0*rr5i*qiy;
         fkp[2] = zr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
           rr3i*diz - 2.0*rr5i*qiz;
-            
+
         // find terms needed later to compute mutual polarization
 
         if (poltyp != DIRECT) {
@@ -1751,16 +1751,16 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
           rr3ik = bn[1] - (1.0-scalek*dmpik[2])*rr3;
           rr5ik = bn[2] - (1.0-scalek*dmpik[4])*rr5;
 
-	  // DEBUG
+          // DEBUG
+
+          /*
+          if (atom->tag[i] == 1 || atom->tag[j] == 1)
+            printf ("DAMPMUT ij %d %d: bn12 %g %g dmpik-01234 %g %g %g %g %g\n",
+                    atom->tag[i],atom->tag[j],
+                    bn[1],bn[2],
+                    dmpik[0],dmpik[1],dmpik[2],dmpik[3],dmpik[4]);
+          */
 
-	  /*
-	  if (atom->tag[i] == 1 || atom->tag[j] == 1)
-	    printf ("DAMPMUT ij %d %d: bn12 %g %g dmpik-01234 %g %g %g %g %g\n",
-		    atom->tag[i],atom->tag[j],
-		    bn[1],bn[2],
-		    dmpik[0],dmpik[1],dmpik[2],dmpik[3],dmpik[4]);
-	  */
-	  
           neighptr[n++] = j;
           tdipdip[ndip++] = -rr3ik + rr5ik*xr*xr;
           tdipdip[ndip++] = rr5ik*xr*yr;
@@ -1770,9 +1770,9 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
           tdipdip[ndip++] = -rr3ik + rr5ik*zr*zr;
         }
       }
-          
+
       // increment the field at each site due to this interaction
-        
+
       for (m = 0; m < 3; m++) {
         field[i][m] += fid[m];
         field[j][m] += fkd[m];
@@ -1823,9 +1823,9 @@ void PairAmoeba::dampmut(double r, double alphai, double alphak, double *dmpik)
   if (diff < eps) {
     dampi4 = dampi2 * dampi2;
     dampi5 = dampi2 * dampi3;
-    dmpik[2] = 1.0 - (1.0 + dampi + 0.5*dampi2 + 
+    dmpik[2] = 1.0 - (1.0 + dampi + 0.5*dampi2 +
                       7.0*dampi3/48.0 + dampi4/48.0)*expi;
-    dmpik[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+    dmpik[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
                       dampi4/24.0 + dampi5/144.0)*expi;
   } else {
     dampk2 = dampk * dampk;
@@ -1836,12 +1836,12 @@ void PairAmoeba::dampmut(double r, double alphai, double alphak, double *dmpik)
     termk = alphai2 / (alphai2-alphak2);
     termi2 = termi * termi;
     termk2 = termk * termk;
-    dmpik[2] = 1.0 - termi2*(1.0+dampi+0.5*dampi2)*expi - 
-      termk2*(1.0+dampk+0.5*dampk2)*expk - 
+    dmpik[2] = 1.0 - termi2*(1.0+dampi+0.5*dampi2)*expi -
+      termk2*(1.0+dampk+0.5*dampk2)*expk -
       2.0*termi2*termk*(1.0+dampi)*expi - 2.0*termk2*termi*(1.0+dampk)*expk;
-    dmpik[4] = 1.0 - termi2*(1.0+dampi+0.5*dampi2 + dampi3/6.0)*expi - 
-      termk2*(1.0+dampk+0.5*dampk2 + dampk3/6.00)*expk - 
-      2.0*termi2*termk *(1.0+dampi+dampi2/3.0)*expi - 
+    dmpik[4] = 1.0 - termi2*(1.0+dampi+0.5*dampi2 + dampi3/6.0)*expi -
+      termk2*(1.0+dampk+0.5*dampk2 + dampk3/6.00)*expk -
+      2.0*termi2*termk *(1.0+dampi+dampi2/3.0)*expi -
       2.0*termk2*termi *(1.0+dampk+dampk2/3.0)*expk;
   }
 }
@@ -1852,7 +1852,7 @@ void PairAmoeba::dampmut(double r, double alphai, double alphak, double *dmpik)
    function for powers of the interatomic distance
 ------------------------------------------------------------------------- */
 
-void PairAmoeba::dampdir(double r, double alphai, double alphak, 
+void PairAmoeba::dampdir(double r, double alphai, double alphak,
                          double *dmpi, double *dmpk)
 {
   double eps,diff;
@@ -1917,7 +1917,7 @@ void PairAmoeba::cholesky(int nvar, double *a, double *b)
 
   a--;
   b--;
-  
+
   // Cholesky factorization to reduce A to (L)(D)(L transpose)
   // L has a unit diagonal; store 1.0/D on the diagonal of A
 
@@ -1927,19 +1927,19 @@ void PairAmoeba::cholesky(int nvar, double *a, double *b)
     if (i != 1) {
       ij = i;
       for (j = 1; j <= im; j++) {
-	r = a[ij];
-	if (j != 1) {
-	  ik = i;
-	  jk = j;
-	  jm = j - 1;
-	  for (k = 1; k <= jm; k++) {
-	    r = r - a[ik]*a[jk];
-	    ik = nvar - k + ik;
-	    jk = nvar - k + jk;
-	  }
-	}
-	a[ij] = r;
-	ij = nvar - j + ij;
+        r = a[ij];
+        if (j != 1) {
+          ik = i;
+          jk = j;
+          jm = j - 1;
+          for (k = 1; k <= jm; k++) {
+            r = r - a[ik]*a[jk];
+            ik = nvar - k + ik;
+            jk = nvar - k + jk;
+          }
+        }
+        a[ij] = r;
+        ij = nvar - j + ij;
       }
     }
 
@@ -1948,12 +1948,12 @@ void PairAmoeba::cholesky(int nvar, double *a, double *b)
       kk = 1;
       ik = i;
       for (k = 1; k <= im; k++) {
-	s = a[ik];
-	t = s * a[kk];
-	a[ik] = t;
-	r = r - s*t;
-	ik = nvar - k + ik;
-	kk = nvar - k + 1 + kk;
+        s = a[ik];
+        t = s * a[kk];
+        a[ik] = t;
+        r = r - s*t;
+        ik = nvar - k + ik;
+        kk = nvar - k + 1 + kk;
       }
     }
 
@@ -1969,8 +1969,8 @@ void PairAmoeba::cholesky(int nvar, double *a, double *b)
       im = i - 1;
       r = b[i];
       for (k = 1; k <= im; k++) {
-	r = r - b[k]*a[ik];
-	ik = nvar - k + ik;
+        r = r - b[k]*a[ik];
+        ik = nvar - k + ik;
       }
       b[i] = r;
     }
@@ -1986,8 +1986,8 @@ void PairAmoeba::cholesky(int nvar, double *a, double *b)
       im = i + 1;
       ki = ii + 1;
       for (k = im; k <= nvar; k++) {
-	r = r - a[ki]*b[k];
-	ki = ki + 1;
+        r = r - a[ki]*b[k];
+        ki = ki + 1;
       }
     }
     b[i] = r;
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
index b73ff8e018..094afd4241 100644
--- a/src/AMOEBA/amoeba_kspace.cpp
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -61,7 +61,7 @@ void PairAmoeba::moduli()
 
   int maxfft = MAX(nfft1,nfft2);
   maxfft = MAX(maxfft,nfft3);
-  
+
   double *array = new double[bsorder];
   double *bsarray = new double[maxfft];
 
@@ -79,7 +79,7 @@ void PairAmoeba::moduli()
   dftmod(bsmod3,bsarray,nfft3,bsorder);
 
   // perform deallocation of local arrays
-  
+
   delete [] array;
   delete [] bsarray;
 }
@@ -104,7 +104,7 @@ void PairAmoeba::bspline(double x, int n, double *c)
   /*for (k = 2; k < n; k++) {
     denom = 1.0 / (k-1);
     c[k] = x * c[k-1] * denom;
-    for (i = 0; i < k-1; i++) 
+    for (i = 0; i < k-1; i++)
       c[k-i] = ((x+i)*c[k-i-1] + (k-i-x)*c[k-i]) * denom;
     c[0] = (1.0-x) * c[0] * denom;
   }*/
@@ -148,15 +148,15 @@ void PairAmoeba::dftmod(double *bsmod, double *bsarray, int nfft, int order)
     bsmod[i] = sum1*sum1 + sum2*sum2;
     //printf("BSMOD AAA i %d bsmod %g\n",i,bsmod[i]);
   }
-  
+
   // fix for exponential Euler spline interpolation failure
 
   eps = 1.0e-7;
   if (bsmod[0] < eps) bsmod[0] = 0.5 * bsmod[1];
-  for (i = 1; i < nfft-1; i++) 
+  for (i = 1; i < nfft-1; i++)
     if (bsmod[i] < eps) bsmod[i] = 0.5 * (bsmod[i-1] + bsmod[i+1]);
   if (bsmod[nfft-1] < eps) bsmod[nfft-1] = 0.5 * bsmod[nfft-2];
-  
+
   // compute and apply the optimal zeta coefficient
 
   jcut = 50;
@@ -170,14 +170,14 @@ void PairAmoeba::dftmod(double *bsmod, double *bsarray, int nfft, int order)
       sum2 = 1.0;
       factor = MY_PI * k / nfft;
       for (j = 1; j <= jcut; j++) {
-	arg = factor / (factor + MY_PI*j);
-	sum1 += pow(arg,order);
-	sum2 += pow(arg,order2);
+        arg = factor / (factor + MY_PI*j);
+        sum1 += pow(arg,order);
+        sum2 += pow(arg,order2);
       }
       for (j = 1; j <= jcut; j++) {
-	arg = factor / (factor - MY_PI*j);
-	sum1 += pow(arg,order);
-	sum2 += pow(arg,order2);
+        arg = factor / (factor - MY_PI*j);
+        sum1 += pow(arg,order);
+        sum2 += pow(arg,order2);
       }
       zeta = sum2 / sum1;
     }
@@ -197,7 +197,7 @@ void PairAmoeba::bspline_fill()
   double xi,yi,zi;
   double w,fr,eps;
   double lamda[3];
-  
+
   int nlocal = atom->nlocal;
   double **x = atom->x;
 
@@ -258,7 +258,7 @@ void PairAmoeba::bsplgen(double w, double **thetai)
   double denom;
 
   level = 4;
-  
+
   // initialization to get to 2nd order recursion
 
   bsbuild[1][1] = w;
@@ -278,7 +278,7 @@ void PairAmoeba::bsplgen(double w, double **thetai)
     bsbuild[i-1][i-1] = denom * w * bsbuild[k-1][k-1];
     for (j = 1; j <= i-2; j++) {
       bsbuild[i-j-1][i-1] = denom *
-	((w+j)*bsbuild[i-j-2][k-1] + (i-j-w)*bsbuild[i-j-1][k-1]);
+        ((w+j)*bsbuild[i-j-2][k-1] + (i-j-w)*bsbuild[i-j-1][k-1]);
     }
     bsbuild[0][i-1] = denom * (1.0-w) * bsbuild[0][k-1];
   }
@@ -290,7 +290,7 @@ void PairAmoeba::bsplgen(double w, double **thetai)
   for (int i = bsorder-1; i >= 2; i--)
     bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
   bsbuild[0][k-1] = -bsbuild[0][k-1];
-  
+
   // get coefficients for the B-spline second derivative
 
   if (level == 4) {
@@ -351,7 +351,7 @@ void PairAmoeba::cmp_to_fmp(double **cmp, double **fmp)
     for (j = 1; j < 4; j++) {
       fmp[i][j] = 0.0;
       for (k = 1; k < 4; k++)
-	fmp[i][j] += ctf[j][k] * cmp[i][k];
+        fmp[i][j] += ctf[j][k] * cmp[i][k];
     }
     for (j = 4; j < 10; j++) {
       fmp[i][j] = 0.0;
@@ -439,12 +439,12 @@ void PairAmoeba::fphi_to_cphi(double **fphi, double **cphi)
     for (j = 1; j < 4; j++) {
       cphi[i][j] = 0.0;
       for (k = 1; k < 4; k++)
-	cphi[i][j] += ftc[j][k] * fphi[i][k];
+        cphi[i][j] += ftc[j][k] * fphi[i][k];
     }
     for (j = 4; j < 10; j++) {
       cphi[i][j] = 0.0;
       for (k = 4; k < 10; k++)
-	cphi[i][j] += ftc[j][k] * fphi[i][k];
+        cphi[i][j] += ftc[j][k] * fphi[i][k];
     }
   }
 }
@@ -530,9 +530,9 @@ void PairAmoeba::grid_mpole(double **fmp, double ***grid)
   // spread the permanent multipole moments onto the grid
 
   int nlocal = atom->nlocal;
-  
+
   for (m = 0; m < nlocal; m++) {
-    
+
     k = igrid[m][2] - nlpts;
     for (kb = 0; kb < bsorder; kb++) {
       v0 = thetai3[m][kb][0];
@@ -541,43 +541,43 @@ void PairAmoeba::grid_mpole(double **fmp, double ***grid)
 
       j = igrid[m][1] - nlpts;
       for (jb = 0; jb < bsorder; jb++) {
-	u0 = thetai2[m][jb][0];
-	u1 = thetai2[m][jb][1];
-	u2 = thetai2[m][jb][2];
-	term0 = fmp[m][0]*u0*v0 + fmp[m][2]*u1*v0 + fmp[m][3]*u0*v1 +
-	  fmp[m][5]*u2*v0 + fmp[m][6]*u0*v2 + fmp[m][9]*u1*v1;
-	term1 = fmp[m][1]*u0*v0 + fmp[m][7]*u1*v0 + fmp[m][8]*u0*v1;
-	term2 = fmp[m][4]*u0*v0;
-	
-	i = igrid[m][0] - nlpts;
-	for (ib = 0; ib < bsorder; ib++) {
-	  t0 = thetai1[m][ib][0];
-	  t1 = thetai1[m][ib][1];
-	  t2 = thetai1[m][ib][2];
-	  grid[k][j][i] += term0*t0 + term1*t1 + term2*t2;
-	  
-	  // if (m == 0) {
-	  //   int istencil = kb*bsorder*bsorder + jb*bsorder + ib + 1;
-	  //   printf("GRIDMPOLE iStencil %d atomID %d igrid %d %d %d "
-		//    "ibjbkb %d %d %d ijk %d %d %d "
-		//    "th1 %g %g %g th2 %g %g %g th3 %g %g %g "
-		//    "fmp0-9 %e %e %e %e %e %e %e %e %e %e "
+        u0 = thetai2[m][jb][0];
+        u1 = thetai2[m][jb][1];
+        u2 = thetai2[m][jb][2];
+        term0 = fmp[m][0]*u0*v0 + fmp[m][2]*u1*v0 + fmp[m][3]*u0*v1 +
+          fmp[m][5]*u2*v0 + fmp[m][6]*u0*v2 + fmp[m][9]*u1*v1;
+        term1 = fmp[m][1]*u0*v0 + fmp[m][7]*u1*v0 + fmp[m][8]*u0*v1;
+        term2 = fmp[m][4]*u0*v0;
+
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          t0 = thetai1[m][ib][0];
+          t1 = thetai1[m][ib][1];
+          t2 = thetai1[m][ib][2];
+          grid[k][j][i] += term0*t0 + term1*t1 + term2*t2;
+
+          // if (m == 0) {
+          //   int istencil = kb*bsorder*bsorder + jb*bsorder + ib + 1;
+          //   printf("GRIDMPOLE iStencil %d atomID %d igrid %d %d %d "
+                //    "ibjbkb %d %d %d ijk %d %d %d "
+                //    "th1 %g %g %g th2 %g %g %g th3 %g %g %g "
+                //    "fmp0-9 %e %e %e %e %e %e %e %e %e %e "
     //    "term012 %e %e %e "
-		//    "gridvalue %g\n",
-		//    istencil,atom->tag[m],
-		//    igrid[m][0],igrid[m][1],igrid[m][2],
-		//    ib,jb,kb,i,j,k,
-		//    t0,t1,t2,u0,u1,u2,v0,v1,v2,
-		//    fmp[m][0],fmp[m][1],fmp[m][2],
-		//    fmp[m][3],fmp[m][4],fmp[m][5],
-		//    fmp[m][6],fmp[m][7],fmp[m][8],fmp[m][9],
+                //    "gridvalue %g\n",
+                //    istencil,atom->tag[m],
+                //    igrid[m][0],igrid[m][1],igrid[m][2],
+                //    ib,jb,kb,i,j,k,
+                //    t0,t1,t2,u0,u1,u2,v0,v1,v2,
+                //    fmp[m][0],fmp[m][1],fmp[m][2],
+                //    fmp[m][3],fmp[m][4],fmp[m][5],
+                //    fmp[m][6],fmp[m][7],fmp[m][8],fmp[m][9],
     //    term0,term1,term2,
-		//    term0*t0 + term1*t1 + term2*t2);
-	  // }
-	  
-	  i++;
-	}
-	j++;
+                //    term0*t0 + term1*t1 + term2*t2);
+          // }
+
+          i++;
+        }
+        j++;
       }
       k++;
     }
@@ -608,9 +608,9 @@ void PairAmoeba::fphi_mpole(double ***grid, double **fphi)
   int nrpts = bsorder - nlpts - 1;
 
   // extract the permanent multipole field at each site
-  
+
   int nlocal = atom->nlocal;
-  
+
   for (m = 0; m < nlocal; m++) {
     tuv000 = 0.0;
     tuv001 = 0.0;
@@ -649,39 +649,39 @@ void PairAmoeba::fphi_mpole(double ***grid, double **fphi)
       tu21 = 0.0;
       tu12 = 0.0;
       tu03 = 0.0;
-      
+
       j = igrid[m][1] - nlpts;
       for (jb = 0; jb < bsorder; jb++) {
-	u0 = thetai2[m][jb][0];
-	u1 = thetai2[m][jb][1];
-	u2 = thetai2[m][jb][2];
-	u3 = thetai2[m][jb][3];
-	t0 = 0.0;
-	t1 = 0.0;
-	t2 = 0.0;
-	t3 = 0.0;
+        u0 = thetai2[m][jb][0];
+        u1 = thetai2[m][jb][1];
+        u2 = thetai2[m][jb][2];
+        u3 = thetai2[m][jb][3];
+        t0 = 0.0;
+        t1 = 0.0;
+        t2 = 0.0;
+        t3 = 0.0;
 
-	i = igrid[m][0] - nlpts;
-	for (ib = 0; ib < bsorder; ib++) {
-	  tq = grid[k][j][i];
-	  t0 += tq*thetai1[m][ib][0];
-	  t1 += tq*thetai1[m][ib][1];
-	  t2 += tq*thetai1[m][ib][2];
-	  t3 += tq*thetai1[m][ib][3];
-	  i++;
-	}
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          tq = grid[k][j][i];
+          t0 += tq*thetai1[m][ib][0];
+          t1 += tq*thetai1[m][ib][1];
+          t2 += tq*thetai1[m][ib][2];
+          t3 += tq*thetai1[m][ib][3];
+          i++;
+        }
 
-	tu00 += t0*u0;
-	tu10 += t1*u0;
-	tu01 += t0*u1;
-	tu20 += t2*u0;
-	tu11 += t1*u1;
-	tu02 += t0*u2;
-	tu30 += t3*u0;
-	tu21 += t2*u1;
-	tu12 += t1*u2;
-	tu03 += t0*u3;
-	j++;
+        tu00 += t0*u0;
+        tu10 += t1*u0;
+        tu01 += t0*u1;
+        tu20 += t2*u0;
+        tu11 += t1*u1;
+        tu02 += t0*u2;
+        tu30 += t3*u0;
+        tu21 += t2*u1;
+        tu12 += t1*u2;
+        tu03 += t0*u3;
+        j++;
       }
 
       tuv000 += tu00*v0;
@@ -749,7 +749,7 @@ void PairAmoeba::grid_uind(double **fuind, double **fuinp, double ****grid)
   // put the induced dipole moments onto the grid
 
   int nlocal = atom->nlocal;
-  
+
   for (m = 0; m < nlocal; m++) {
 
     k = igrid[m][2] - nlpts;
@@ -759,23 +759,23 @@ void PairAmoeba::grid_uind(double **fuind, double **fuinp, double ****grid)
 
       j = igrid[m][1] - nlpts;
       for (jb = 0; jb < bsorder; jb++) {
-	u0 = thetai2[m][jb][0];
-	u1 = thetai2[m][jb][1];
-	term01 = fuind[m][1]*u1*v0 + fuind[m][2]*u0*v1;
-	term11 = fuind[m][0]*u0*v0;
-	term02 = fuinp[m][1]*u1*v0 + fuinp[m][2]*u0*v1;
-	term12 = fuinp[m][0]*u0*v0;
+        u0 = thetai2[m][jb][0];
+        u1 = thetai2[m][jb][1];
+        term01 = fuind[m][1]*u1*v0 + fuind[m][2]*u0*v1;
+        term11 = fuind[m][0]*u0*v0;
+        term02 = fuinp[m][1]*u1*v0 + fuinp[m][2]*u0*v1;
+        term12 = fuinp[m][0]*u0*v0;
 
-	i = igrid[m][0] - nlpts;
-	for (ib = 0; ib < bsorder; ib++) {
-	  t0 = thetai1[m][ib][0];
-	  t1 = thetai1[m][ib][1];
-	  grid[k][j][i][0] += term01*t0 + term11*t1;
-	  grid[k][j][i][1] += term02*t0 + term12*t1;
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          t0 = thetai1[m][ib][0];
+          t1 = thetai1[m][ib][1];
+          grid[k][j][i][0] += term01*t0 + term11*t1;
+          grid[k][j][i][1] += term02*t0 + term12*t1;
     //printf("gridcheck %g %g \n",grid[k][j][i][0],grid[k][j][i][0]);
-	  i++;
-	}
-	j++;
+          i++;
+        }
+        j++;
       }
       k++;
     }
@@ -783,12 +783,12 @@ void PairAmoeba::grid_uind(double **fuind, double **fuinp, double ****grid)
 }
 
 /* ----------------------------------------------------------------------
-   fphi_uind = induced potential from grid 
+   fphi_uind = induced potential from grid
    fphi_uind extracts the induced dipole potential from the particle mesh Ewald grid
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::fphi_uind(double ****grid, double **fdip_phi1,
-			   double **fdip_phi2, double **fdip_sum_phi)
+                           double **fdip_phi2, double **fdip_sum_phi)
 {
   int i,j,k,m,ib,jb,kb;
   double v0,v1,v2,v3;
@@ -820,7 +820,7 @@ void PairAmoeba::fphi_uind(double ****grid, double **fdip_phi1,
   // extract the permanent multipole field at each site
 
   int nlocal = atom->nlocal;
-  
+
   for (m = 0; m < nlocal; m++) {
     tuv100_1 = 0.0;
     tuv010_1 = 0.0;
@@ -892,60 +892,60 @@ void PairAmoeba::fphi_uind(double ****grid, double **fdip_phi1,
 
       j = igrid[m][1] - nlpts;
       for (jb = 0; jb < bsorder; jb++) {
-	u0 = thetai2[m][jb][0];
-	u1 = thetai2[m][jb][1];
-	u2 = thetai2[m][jb][2];
-	u3 = thetai2[m][jb][3];
-	t0_1 = 0.0;
-	t1_1 = 0.0;
-	t2_1 = 0.0;
-	t0_2 = 0.0;
-	t1_2 = 0.0;
-	t2_2 = 0.0;
-	t3 = 0.0;
+        u0 = thetai2[m][jb][0];
+        u1 = thetai2[m][jb][1];
+        u2 = thetai2[m][jb][2];
+        u3 = thetai2[m][jb][3];
+        t0_1 = 0.0;
+        t1_1 = 0.0;
+        t2_1 = 0.0;
+        t0_2 = 0.0;
+        t1_2 = 0.0;
+        t2_2 = 0.0;
+        t3 = 0.0;
 
-	i = igrid[m][0] - nlpts;
-	for (ib = 0; ib < bsorder; ib++) {
-	  tq_1 = grid[k][j][i][0];
-	  tq_2 = grid[k][j][i][1];
-	  t0_1 += tq_1*thetai1[m][ib][0];
-	  t1_1 += tq_1*thetai1[m][ib][1];
-	  t2_1 += tq_1*thetai1[m][ib][2];
-	  t0_2 += tq_2*thetai1[m][ib][0];
-	  t1_2 += tq_2*thetai1[m][ib][1];
-	  t2_2 += tq_2*thetai1[m][ib][2];
-	  t3 += (tq_1+tq_2)*thetai1[m][ib][3];
-	  i++;
-	}
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          tq_1 = grid[k][j][i][0];
+          tq_2 = grid[k][j][i][1];
+          t0_1 += tq_1*thetai1[m][ib][0];
+          t1_1 += tq_1*thetai1[m][ib][1];
+          t2_1 += tq_1*thetai1[m][ib][2];
+          t0_2 += tq_2*thetai1[m][ib][0];
+          t1_2 += tq_2*thetai1[m][ib][1];
+          t2_2 += tq_2*thetai1[m][ib][2];
+          t3 += (tq_1+tq_2)*thetai1[m][ib][3];
+          i++;
+        }
 
-	tu00_1 += t0_1*u0;
-	tu10_1 += t1_1*u0;
-	tu01_1 += t0_1*u1;
-	tu20_1 += t2_1*u0;
-	tu11_1 += t1_1*u1;
-	tu02_1 += t0_1*u2;
-	tu00_2 += t0_2*u0;
-	tu10_2 += t1_2*u0;
-	tu01_2 += t0_2*u1;
-	tu20_2 += t2_2*u0;
-	tu11_2 += t1_2*u1;
-	tu02_2 += t0_2*u2;
-	t0 = t0_1 + t0_2;
-	t1 = t1_1 + t1_2;
-	t2 = t2_1 + t2_2;
-	tu00 += t0*u0;
-	tu10 += t1*u0;
-	tu01 += t0*u1;
-	tu20 += t2*u0;
-	tu11 += t1*u1;
-	tu02 += t0*u2;
-	tu30 += t3*u0;
-	tu21 += t2*u1;
-	tu12 += t1*u2;
-	tu03 += t0*u3;
-	j++;
+        tu00_1 += t0_1*u0;
+        tu10_1 += t1_1*u0;
+        tu01_1 += t0_1*u1;
+        tu20_1 += t2_1*u0;
+        tu11_1 += t1_1*u1;
+        tu02_1 += t0_1*u2;
+        tu00_2 += t0_2*u0;
+        tu10_2 += t1_2*u0;
+        tu01_2 += t0_2*u1;
+        tu20_2 += t2_2*u0;
+        tu11_2 += t1_2*u1;
+        tu02_2 += t0_2*u2;
+        t0 = t0_1 + t0_2;
+        t1 = t1_1 + t1_2;
+        t2 = t2_1 + t2_2;
+        tu00 += t0*u0;
+        tu10 += t1*u0;
+        tu01 += t0*u1;
+        tu20 += t2*u0;
+        tu11 += t1*u1;
+        tu02 += t0*u2;
+        tu30 += t3*u0;
+        tu21 += t2*u1;
+        tu12 += t1*u2;
+        tu03 += t0*u3;
+        j++;
       }
-      
+
       tuv100_1 += tu10_1*v0;
       tuv010_1 += tu01_1*v0;
       tuv001_1 += tu00_1*v1;
@@ -997,7 +997,7 @@ void PairAmoeba::fphi_uind(double ****grid, double **fdip_phi1,
     fdip_phi1[m][7] = tuv110_1;
     fdip_phi1[m][8] = tuv101_1;
     fdip_phi1[m][9] = tuv011_1;
-    
+
     fdip_phi2[m][0] = 0.0;
     fdip_phi2[m][1] = tuv100_2;
     fdip_phi2[m][2] = tuv010_2;
@@ -1008,7 +1008,7 @@ void PairAmoeba::fphi_uind(double ****grid, double **fdip_phi1,
     fdip_phi2[m][7] = tuv110_2;
     fdip_phi2[m][8] = tuv101_2;
     fdip_phi2[m][9] = tuv011_2;
-    
+
     fdip_sum_phi[m][0] = tuv000;
     fdip_sum_phi[m][1] = tuv100;
     fdip_sum_phi[m][2] = tuv010;
@@ -1049,7 +1049,7 @@ void PairAmoeba::grid_disp(double ***grid)
   // put the dispersion sites onto the grid
 
   int nlocal = atom->nlocal;
-  
+
   for (m = 0; m < nlocal; m++) {
     itype = amtype[m];
     iclass = amtype2class[itype];
@@ -1057,19 +1057,19 @@ void PairAmoeba::grid_disp(double ***grid)
     k = igrid[m][2] - nlpts;
     for (kb = 0; kb < bsorder; kb++) {
       v0 = thetai3[m][kb][0] * csix[iclass];
-      
+
       j = igrid[m][1] - nlpts;
       for (jb = 0; jb < bsorder; jb++) {
-	u0 = thetai2[m][jb][0];
-	term = v0 * u0;
-	
-	i = igrid[m][0] - nlpts;
-	for (ib = 0; ib < bsorder; ib++) {
-	  t0 = thetai1[m][ib][0];
-	  grid[k][j][i] += term*t0;
-	  i++;
-	}
-	j++;
+        u0 = thetai2[m][jb][0];
+        term = v0 * u0;
+
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          t0 = thetai1[m][ib][0];
+          grid[k][j][i] += term*t0;
+          i++;
+        }
+        j++;
       }
       k++;
     }
@@ -1091,19 +1091,19 @@ void PairAmoeba::kewald()
   double size,slope;
 
   // use_ewald is for multipole and induce and polar
-  
+
   if (!use_ewald) aeewald = apewald = 0.0;
-  
+
   if (use_ewald) {
     if (!aeewald_key) aeewald = ewaldcof(ewaldcut);
-    
+
     if (!apewald_key) {
       apewald = aeewald;
       size = MIN(domain->xprd,domain->yprd);
       size = MIN(size,domain->zprd);
       if (size < 6.0) {
-	slope = (1.0-apewald) / 2.0;
-	apewald += slope*(6.0-size);
+        slope = (1.0-apewald) / 2.0;
+        apewald += slope*(6.0-size);
       }
     }
 
@@ -1122,14 +1122,14 @@ void PairAmoeba::kewald()
     while (!factorable(nefft2)) nefft2++;
     while (!factorable(nefft3)) nefft3++;
   }
-  
+
   // use_dewald is for dispersion
-  
+
   if (!use_dewald) adewald = 0.0;
-  
+
   if (use_dewald) {
     if (!adewald_key) adewald = ewaldcof(dispcut);
-    
+
     if (!dpmegrid_key) {
       delta = 1.0e-8;
       ddens = 0.8;
@@ -1140,7 +1140,7 @@ void PairAmoeba::kewald()
 
     // increase grid sizes until factorable by 2,3,5
     // NOTE: also worry about satisfying Tinker minfft ?
-    
+
     while (!factorable(ndfft1)) ndfft1++;
     while (!factorable(ndfft2)) ndfft3++;
     while (!factorable(ndfft3)) ndfft3++;
@@ -1160,12 +1160,12 @@ void PairAmoeba::kewald()
   if (use_dewald) nfft1 = MAX(nfft1,ndfft1);
   if (use_dewald) nfft2 = MAX(nfft2,ndfft2);
   if (use_dewald) nfft3 = MAX(nfft3,ndfft3);
-  
+
   bsordermax = 0;
   if (use_ewald) bsordermax = bseorder;
   if (use_ewald) bsordermax = MAX(bsordermax,bsporder);
   if (use_dewald) bsordermax = MAX(bsordermax,bsdorder);
-  
+
   memory->create(bsmod1,nfft1,"amoeba:bsmod1");
   memory->create(bsmod2,nfft2,"amoeba:bsmod2");
   memory->create(bsmod3,nfft3,"amoeba:bsmod3");
@@ -1203,7 +1203,7 @@ double PairAmoeba::ewaldcof(double cutoff)
   }
 
   // use a binary search to refine the coefficient
-  
+
   k = i + 60;
   xlo = 0.0;
   xhi = x;
@@ -1214,7 +1214,7 @@ double PairAmoeba::ewaldcof(double cutoff)
     if (ratio >= eps) xlo = x;
     else xhi = x;
   }
-  
+
   return x;
 }
 
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index a2c3a41231..66fe18ead2 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -111,7 +111,7 @@ void PairAmoeba::multipole()
     qizz = rpole[i][12];
     cii = ci*ci;
     dii = dix*dix + diy*diy + diz*diz;
-    qii = 2.0*(qixy*qixy+qixz*qixz+qiyz*qiyz) + 
+    qii = 2.0*(qixy*qixy+qixz*qixz+qiyz*qiyz) +
       qixx*qixx + qiyy*qiyy + qizz*qizz;
     e = fterm * (cii + term*(dii/3.0+2.0*term*qii/5.0));
     empole += e;
@@ -214,7 +214,7 @@ void PairAmoeba::multipole_real()
 
   //int count = 0;
   //int imin,imax;
-  
+
   // compute the real space portion of the Ewald summation
 
   for (ii = 0; ii < inum; ii++) {
@@ -257,7 +257,7 @@ void PairAmoeba::multipole_real()
       if (r2 > off2) continue;
 
       // DEBUG
-      
+
       //imin = MIN(atom->tag[i],atom->tag[j]);
       //imax = MAX(atom->tag[i],atom->tag[j]);
 
@@ -292,7 +292,7 @@ void PairAmoeba::multipole_real()
       qik = qix*qkx + qiy*qky + qiz*qkz;
       diqk = dix*qkx + diy*qky + diz*qkz;
       dkqi = dkx*qix + dky*qiy + dkz*qiz;
-      qiqk = 2.0*(qixy*qkxy+qixz*qkxz+qiyz*qkyz) + 
+      qiqk = 2.0*(qixy*qkxy+qixz*qkxz+qiyz*qkyz) +
         qixx*qkxx + qiyy*qkyy + qizz*qkzz;
 
       // additional intermediates involving moments and distance
@@ -339,11 +339,11 @@ void PairAmoeba::multipole_real()
       dkqirx = dkqiz*yr - dkqiy*zr;
       dkqiry = dkqix*zr - dkqiz*xr;
       dkqirz = dkqiy*xr - dkqix*yr;
-      dqikx = diy*qkz - diz*qky + dky*qiz - dkz*qiy - 
+      dqikx = diy*qkz - diz*qky + dky*qiz - dkz*qiy -
         2.0*(qixy*qkxz+qiyy*qkyz+qiyz*qkzz - qixz*qkxy-qiyz*qkyy-qizz*qkyz);
-      dqiky = diz*qkx - dix*qkz + dkz*qix - dkx*qiz - 
+      dqiky = diz*qkx - dix*qkz + dkz*qix - dkx*qiz -
         2.0*(qixz*qkxx+qiyz*qkxy+qizz*qkxz - qixx*qkxz-qixy*qkyz-qixz*qkzz);
-      dqikz = dix*qky - diy*qkx + dkx*qiy - dky*qix - 
+      dqikz = dix*qky - diy*qkx + dkx*qiy - dky*qix -
         2.0*(qixx*qkxy+qixy*qkyy+qixz*qkyz - qixy*qkxx-qiyy*qkxy-qiyz*qkxz);
 
       // get reciprocal distance terms for this interaction
@@ -377,11 +377,11 @@ void PairAmoeba::multipole_real()
         alphak = palpha[jclass];
         valk = pval[j];
 
-	/*
-	printf("HIPPO MPOLE ij %d %d: pcore/alpha/val I %g %g %g: J %g %g %g\n",
-	       atom->tag[i],atom->tag[j],corei,alphai,vali,corek,alphak,valk);
-	*/
-	
+        /*
+        printf("HIPPO MPOLE ij %d %d: pcore/alpha/val I %g %g %g: J %g %g %g\n",
+               atom->tag[i],atom->tag[j],corei,alphai,vali,corek,alphak,valk);
+        */
+
         term1 = corei*corek;
         term1i = corek*vali;
         term2i = corek*dir;
@@ -412,16 +412,16 @@ void PairAmoeba::multipole_real()
         rr11ik = bn[5] - (1.0-scalek*dmpij[10])*rr11;
         rr1 = bn[0] - (1.0-scalek)*rr1;
         rr3 = bn[1] - (1.0-scalek)*rr3;
-        e = term1*rr1 + term4ik*rr7ik + term5ik*rr9ik + 
-          term1i*rr1i + term1k*rr1k + term1ik*rr1ik + 
-          term2i*rr3i + term2k*rr3k + term2ik*rr3ik + 
+        e = term1*rr1 + term4ik*rr7ik + term5ik*rr9ik +
+          term1i*rr1i + term1k*rr1k + term1ik*rr1ik +
+          term2i*rr3i + term2k*rr3k + term2ik*rr3ik +
           term3i*rr5i + term3k*rr5k + term3ik*rr5ik;
 
         // find damped multipole intermediates for force and torque
 
-        de = term1*rr3 + term4ik*rr9ik + term5ik*rr11ik + 
-          term1i*rr3i + term1k*rr3k + term1ik*rr3ik + 
-          term2i*rr5i + term2k*rr5k + term2ik*rr5ik + 
+        de = term1*rr3 + term4ik*rr9ik + term5ik*rr11ik +
+          term1i*rr3i + term1k*rr3k + term1ik*rr3ik +
+          term2i*rr5i + term2k*rr5k + term2ik*rr5ik +
           term3i*rr7i + term3k*rr7k + term3ik*rr7ik;
         term1 = -corek*rr3i - valk*rr3ik + dkr*rr5ik - qkr*rr7ik;
         term2 = corei*rr3k + vali*rr3ik + dir*rr5ik + qir*rr7ik;
@@ -467,44 +467,44 @@ void PairAmoeba::multipole_real()
       count++;
 
       if (imin == 68 && imax == 1021) {
-	//printf("AAA %d %d %16.12g\n",imin,imax,e);
-	printf("AAA %d: %d %d: %d %d: %d: %16.12g\n",
-	       me,atom->tag[i],atom->tag[j],i,j,atom->nlocal,e);
-	printf("XYZ %g %g %g: %g %g %g\n",
-	       x[i][0],x[i][1],x[i][2],x[j][0],x[j][1],x[j][2]);
+        //printf("AAA %d %d %16.12g\n",imin,imax,e);
+        printf("AAA %d: %d %d: %d %d: %d: %16.12g\n",
+               me,atom->tag[i],atom->tag[j],i,j,atom->nlocal,e);
+        printf("XYZ %g %g %g: %g %g %g\n",
+               x[i][0],x[i][1],x[i][2],x[j][0],x[j][1],x[j][2]);
       }
       */
-      
+
       /*
       if (atom->tag[i] == 1 || atom->tag[j] == 1) {
-	printf("MPOLE %d %d %d: %15.12g %15.12g %g\n",
-	       atom->tag[i],atom->tag[j],j,r,e,factor_mpole);
-	printf("  BN: %g %g %g: %g %g %g\n",bn[0],bn[1],bn[2],bn[3],bn[4],bn[5]);
+        printf("MPOLE %d %d %d: %15.12g %15.12g %g\n",
+               atom->tag[i],atom->tag[j],j,r,e,factor_mpole);
+        printf("  BN: %g %g %g: %g %g %g\n",bn[0],bn[1],bn[2],bn[3],bn[4],bn[5]);
       }
       */
-      
+
       // compute the force components for this interaction
 
-      frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) + 
+      frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) +
         term4*qix + term5*qkx + term6*(qixk+qkxi);
-      frcy = de*yr + term1*diy + term2*dky + term3*(diqky-dkqiy) + 
+      frcy = de*yr + term1*diy + term2*dky + term3*(diqky-dkqiy) +
         term4*qiy + term5*qky + term6*(qiyk+qkyi);
-      frcz = de*zr + term1*diz + term2*dkz + term3*(diqkz-dkqiz) + 
+      frcz = de*zr + term1*diz + term2*dkz + term3*(diqkz-dkqiz) +
         term4*qiz + term5*qkz + term6*(qizk+qkzi);
 
       // compute the torque components for this interaction
 
-      ttmi[0] = -rr3*dikx + term1*dirx + term3*(dqikx+dkqirx) - 
+      ttmi[0] = -rr3*dikx + term1*dirx + term3*(dqikx+dkqirx) -
         term4*qirx - term6*(qikrx+qikx);
-      ttmi[1] = -rr3*diky + term1*diry + term3*(dqiky+dkqiry) - 
+      ttmi[1] = -rr3*diky + term1*diry + term3*(dqiky+dkqiry) -
         term4*qiry - term6*(qikry+qiky);
-      ttmi[2] = -rr3*dikz + term1*dirz + term3*(dqikz+dkqirz) - 
+      ttmi[2] = -rr3*dikz + term1*dirz + term3*(dqikz+dkqirz) -
         term4*qirz - term6*(qikrz+qikz);
-      ttmk[0] = rr3*dikx + term2*dkrx - term3*(dqikx+diqkrx) - 
+      ttmk[0] = rr3*dikx + term2*dkrx - term3*(dqikx+diqkrx) -
         term5*qkrx - term6*(qkirx-qikx);
-      ttmk[1] = rr3*diky + term2*dkry - term3*(dqiky+diqkry) - 
+      ttmk[1] = rr3*diky + term2*dkry - term3*(dqiky+diqkry) -
         term5*qkry - term6*(qkiry-qiky);
-      ttmk[2] = rr3*dikz + term2*dkrz - term3*(dqikz+diqkrz) - 
+      ttmk[2] = rr3*dikz + term2*dkrz - term3*(dqikz+diqkrz) -
         term5*qkrz - term6*(qkirz-qikz);
 
       // increment force-based gradient and torque on first site
@@ -544,7 +544,7 @@ void PairAmoeba::multipole_real()
       // energy = e
       // virial = 6-vec vir
       // NOTE: add tally function
-      
+
       if (evflag) {
       }
     }
@@ -558,7 +558,7 @@ void PairAmoeba::multipole_real()
   // resolve site torques then increment forces and virial
 
   for (i = 0; i < nlocal; i++) {
-    torque2force(i,tq[i],fix,fiy,fiz,f);  
+    torque2force(i,tq[i],fix,fiy,fiz,f);
 
     iz = zaxis2local[i];
     ix = xaxis2local[i];
@@ -575,12 +575,12 @@ void PairAmoeba::multipole_real()
     ziy = x[iy][2] - x[i][2];
 
     vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
-    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
                  xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
-    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
                  xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
     vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
-    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
     vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
 
@@ -643,10 +643,10 @@ void PairAmoeba::multipole_kspace()
   double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
 
   felec = electric / am_dielectric;
-  
+
   // perform dynamic allocation of arrays
   // NOTE: just do this one time?
-  
+
   memory->create(cmp,nlocal,10,"ameoba/mpole:cmp");
   memory->create(fmp,nlocal,10,"ameoba/mpole:fmp");
   memory->create(cphi,nlocal,10,"ameoba/mpole:cphi");
@@ -692,11 +692,11 @@ void PairAmoeba::multipole_kspace()
 
   // pre-convolution operations including forward FFT
   // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
-  
+
   double *gridfft = m_kspace->pre_convolution();
 
   // ---------------------
-  // convolution operation 
+  // convolution operation
   // ---------------------
 
   // zero virial accumulation variables
@@ -718,7 +718,7 @@ void PairAmoeba::multipole_kspace()
 
   pterm = pow((MY_PI/aewald),2.0);
   volterm = MY_PI * volbox;
-  
+
   // printf("bsmod1 %e %e %e %e %e %e \n",bsmod1[0],bsmod1[1],bsmod1[2],bsmod1[3],bsmod1[4],bsmod1[5]);
   // printf("bsmod2 %e %e %e %e %e %e \n",bsmod2[0],bsmod2[1],bsmod2[2],bsmod2[3],bsmod2[4],bsmod2[5]);
   // printf("bsmod3 %e %e %e %e %e %e \n",bsmod3[0],bsmod3[1],bsmod3[2],bsmod3[3],bsmod3[4],bsmod3[5]);
@@ -727,33 +727,33 @@ void PairAmoeba::multipole_kspace()
   for (k = nzlo; k <= nzhi; k++) {
     for (j = nylo; j <= nyhi; j++) {
       for (i = nxlo; i <= nxhi; i++) {
-	r1 = (i >= nhalf1) ? i-nfft1 : i;
-	r2 = (j >= nhalf2) ? j-nfft2 : j;
-	r3 = (k >= nhalf3) ? k-nfft3 : k;
+        r1 = (i >= nhalf1) ? i-nfft1 : i;
+        r2 = (j >= nhalf2) ? j-nfft2 : j;
+        r3 = (k >= nhalf3) ? k-nfft3 : k;
   //printf("ijk %i %i %i r1r2r3 %f %f %f \n",i,j,k,r1,r2,r3);
-	h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
-	h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
-	h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
-	hsq = h1*h1 + h2*h2 + h3*h3;
-	term = -pterm * hsq;
-	expterm = 0.0;
-	if (term > -50.0 && hsq != 0.0) {
-	  denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
-	  expterm = exp(term) / denom;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        term = -pterm * hsq;
+        expterm = 0.0;
+        if (term > -50.0 && hsq != 0.0) {
+          denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+          expterm = exp(term) / denom;
     //printf("bsmod %e %e %e expterm %e \n",bsmod1[i],bsmod2[j],bsmod3[k],expterm);
-	  struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
-	  eterm = 0.5 * felec * expterm * struc2;
-	  vterm = (2.0/hsq) * (1.0-term) * eterm;
-	  vxx += h1*h1*vterm - eterm;
-	  vyy += h2*h2*vterm - eterm;
-	  vzz += h3*h3*vterm - eterm;
-	  vxy += h1*h2*vterm;
-	  vxz += h1*h3*vterm;
-	  vyz += h2*h3*vterm;
-	}
+          struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
+          eterm = 0.5 * felec * expterm * struc2;
+          vterm = (2.0/hsq) * (1.0-term) * eterm;
+          vxx += h1*h1*vterm - eterm;
+          vyy += h2*h2*vterm - eterm;
+          vzz += h3*h3*vterm - eterm;
+          vxy += h1*h2*vterm;
+          vxz += h1*h3*vterm;
+          vyz += h2*h3*vterm;
+        }
         gridfft[n] *= expterm;
         gridfft[n+1] *= expterm;
-	n += 2;
+        n += 2;
       }
     }
   }
@@ -773,7 +773,7 @@ void PairAmoeba::multipole_kspace()
   double ***gridpost = (double ***) m_kspace->post_convolution();
 
   // get potential
-  
+
   fphi_mpole(gridpost,fphi);
 
   //printf("fphi %e %e %e %e \n",fphi[0][0],fphi[0][1],fphi[0][2],fphi[0][3]);
@@ -813,41 +813,41 @@ void PairAmoeba::multipole_kspace()
   }
   empole += 0.5*e;
   //printf("mpole_force %g %g %g \n", f[0][0], f[0][1], f[0][2]);
-  
+
   // augment the permanent multipole virial contributions
 
   for (i = 0; i < nlocal; i++) {
-    vxx = vxx - cmp[i][1]*cphi[i][1] - 2.0*cmp[i][4]*cphi[i][4] - 
+    vxx = vxx - cmp[i][1]*cphi[i][1] - 2.0*cmp[i][4]*cphi[i][4] -
       cmp[i][7]*cphi[i][7] - cmp[i][8]*cphi[i][8];
-    vxy = vxy - 0.5*(cmp[i][2]*cphi[i][1]+cmp[i][1]*cphi[i][2]) - 
-      (cmp[i][4]+cmp[i][5])*cphi[i][7] - 0.5*cmp[i][7]*(cphi[i][4]+cphi[i][5]) - 
+    vxy = vxy - 0.5*(cmp[i][2]*cphi[i][1]+cmp[i][1]*cphi[i][2]) -
+      (cmp[i][4]+cmp[i][5])*cphi[i][7] - 0.5*cmp[i][7]*(cphi[i][4]+cphi[i][5]) -
       0.5*(cmp[i][8]*cphi[i][9]+cmp[i][9]*cphi[i][8]);
-    vxz = vxz - 0.5*(cmp[i][3]*cphi[i][1]+cmp[i][1]*cphi[i][3]) - 
-      (cmp[i][4]+cmp[i][6])*cphi[i][8] - 0.5*cmp[i][8]*(cphi[i][4]+cphi[i][6]) - 
+    vxz = vxz - 0.5*(cmp[i][3]*cphi[i][1]+cmp[i][1]*cphi[i][3]) -
+      (cmp[i][4]+cmp[i][6])*cphi[i][8] - 0.5*cmp[i][8]*(cphi[i][4]+cphi[i][6]) -
       0.5*(cmp[i][7]*cphi[i][9]+cmp[i][9]*cphi[i][7]);
-    vyy = vyy - cmp[i][2]*cphi[i][2] - 2.0*cmp[i][5]*cphi[i][5] - 
+    vyy = vyy - cmp[i][2]*cphi[i][2] - 2.0*cmp[i][5]*cphi[i][5] -
       cmp[i][7]*cphi[i][7] - cmp[i][9]*cphi[i][9];
-    vyz = vyz - 0.5*(cmp[i][3]*cphi[i][2]+cmp[i][2]*cphi[i][3]) - 
-      (cmp[i][5]+cmp[i][6])*cphi[i][9] - 0.5*cmp[i][9]*(cphi[i][5]+cphi[i][6]) - 
+    vyz = vyz - 0.5*(cmp[i][3]*cphi[i][2]+cmp[i][2]*cphi[i][3]) -
+      (cmp[i][5]+cmp[i][6])*cphi[i][9] - 0.5*cmp[i][9]*(cphi[i][5]+cphi[i][6]) -
       0.5*(cmp[i][7]*cphi[i][8]+cmp[i][8]*cphi[i][7]);
-    vzz = vzz - cmp[i][3]*cphi[i][3] - 2.0*cmp[i][6]*cphi[i][6] - 
+    vzz = vzz - cmp[i][3]*cphi[i][3] - 2.0*cmp[i][6]*cphi[i][6] -
       cmp[i][8]*cphi[i][8] - cmp[i][9]*cphi[i][9];
   }
 
   // resolve site torques then increment forces and virial
 
   for (i = 0; i < nlocal; i++) {
-    tem[0] = cmp[i][3]*cphi[i][2] - cmp[i][2]*cphi[i][3] + 
-      2.0*(cmp[i][6]-cmp[i][5])*cphi[i][9] + 
-      cmp[i][8]*cphi[i][7] + cmp[i][9]*cphi[i][5] - 
+    tem[0] = cmp[i][3]*cphi[i][2] - cmp[i][2]*cphi[i][3] +
+      2.0*(cmp[i][6]-cmp[i][5])*cphi[i][9] +
+      cmp[i][8]*cphi[i][7] + cmp[i][9]*cphi[i][5] -
       cmp[i][7]*cphi[i][8] - cmp[i][9]*cphi[i][6];
-    tem[1] = cmp[i][1]*cphi[i][3] - cmp[i][3]*cphi[i][1] + 
-      2.0*(cmp[i][4]-cmp[i][6])*cphi[i][8] + 
-      cmp[i][7]*cphi[i][9] + cmp[i][8]*cphi[i][6] - 
+    tem[1] = cmp[i][1]*cphi[i][3] - cmp[i][3]*cphi[i][1] +
+      2.0*(cmp[i][4]-cmp[i][6])*cphi[i][8] +
+      cmp[i][7]*cphi[i][9] + cmp[i][8]*cphi[i][6] -
         cmp[i][8]*cphi[i][4] - cmp[i][9]*cphi[i][7];
-    tem[2] = cmp[i][2]*cphi[i][1] - cmp[i][1]*cphi[i][2] + 
-      2.0*(cmp[i][5]-cmp[i][4])*cphi[i][7] + 
-      cmp[i][7]*cphi[i][4] + cmp[i][9]*cphi[i][8] - 
+    tem[2] = cmp[i][2]*cphi[i][1] - cmp[i][1]*cphi[i][2] +
+      2.0*(cmp[i][5]-cmp[i][4])*cphi[i][7] +
+      cmp[i][7]*cphi[i][4] + cmp[i][9]*cphi[i][8] -
       cmp[i][7]*cphi[i][5] - cmp[i][8]*cphi[i][9];
 
     torque2force(i,tem,fix,fiy,fiz,f);
@@ -867,16 +867,16 @@ void PairAmoeba::multipole_kspace()
     ziy = x[iy][2] - x[i][2];
 
     vxx += xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
-    vxy += 0.5*(yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+    vxy += 0.5*(yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
                 xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
-    vxz += 0.5*(zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+    vxz += 0.5*(zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
                 xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
     vyy += yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
-    vyz += 0.5*(zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+    vyz += 0.5*(zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                 yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
     vzz += zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
   }
-  
+
   // increment total internal virial tensor components
 
   virmpole[0] += vxx;
@@ -947,7 +947,7 @@ void PairAmoeba::damppole(double r, int rorder, double alphai, double alphak,
   dmpi[2] = 1.0 - (1.0 + dampi + 0.5*dampi2)*expi;
   dmpi[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0)*expi;
   dmpi[6] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + dampi4/30.0)*expi;
-  dmpi[8] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+  dmpi[8] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
                    4.0*dampi4/105.0 + dampi5/210.0)*expi;
   if (diff < eps) {
     dmpk[0] = dmpi[0];
@@ -964,7 +964,7 @@ void PairAmoeba::damppole(double r, int rorder, double alphai, double alphak,
     dmpk[2] = 1.0 - (1.0 + dampk + 0.5*dampk2)*expk;
     dmpk[4] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk;
     dmpk[6] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk;
-    dmpk[8] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + 
+    dmpk[8] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 +
                      4.0*dampk4/105.0 + dampk5/210.0)*expk;
   }
 
@@ -973,21 +973,21 @@ void PairAmoeba::damppole(double r, int rorder, double alphai, double alphak,
   if (diff < eps) {
     dampi6 = dampi3 * dampi3;
     dampi7 = dampi3 * dampi4;
-    dmpik[0] = 1.0 - (1.0 + 11.0*dampi/16.0 + 3.0*dampi2/16.0 + 
+    dmpik[0] = 1.0 - (1.0 + 11.0*dampi/16.0 + 3.0*dampi2/16.0 +
                       dampi3/48.0)*expi;
-    dmpik[2] = 1.0 - (1.0 + dampi + 0.5*dampi2 + 
+    dmpik[2] = 1.0 - (1.0 + dampi + 0.5*dampi2 +
                       7.0*dampi3/48.0 + dampi4/48.0)*expi;
-    dmpik[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+    dmpik[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
                       dampi4/24.0 + dampi5/144.0)*expi;
-    dmpik[6] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
+    dmpik[6] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
                       dampi4/24.0 + dampi5/120.0 + dampi6/720.0)*expi;
-    dmpik[8] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
-                      dampi4/24.0 + dampi5/120.0 + dampi6/720.0 + 
+    dmpik[8] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                      dampi4/24.0 + dampi5/120.0 + dampi6/720.0 +
                       dampi7/5040.0)*expi;
     if (rorder >= 11) {
       dampi8 = dampi4 * dampi4;
-      dmpik[10] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
-                         dampi4/24.0 + dampi5/120.0 + dampi6/720.0 + 
+      dmpik[10] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                         dampi4/24.0 + dampi5/120.0 + dampi6/720.0 +
                          dampi7/5040.0 + dampi8/45360.0)*expi;
     }
 
@@ -998,41 +998,41 @@ void PairAmoeba::damppole(double r, int rorder, double alphai, double alphak,
     termk = alphai2 / (alphai2-alphak2);
     termi2 = termi * termi;
     termk2 = termk * termk;
-    dmpik[0] = 1.0 - termi2*(1.0 + 2.0*termk + 0.5*dampi)*expi - 
+    dmpik[0] = 1.0 - termi2*(1.0 + 2.0*termk + 0.5*dampi)*expi -
       termk2*(1.0 + 2.0*termi + 0.5*dampk)*expk;
     dmpik[2] = 1.0 - termi2*(1.0+dampi+0.5*dampi2)*expi -
       termk2*(1.0+dampk+0.5*dampk2)*expk -
       2.0*termi2*termk*(1.0+dampi)*expi -
       2.0*termk2*termi*(1.0+dampk)*expk;
-    dmpik[4] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0)*expi - 
-      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk - 
-      2.0*termi2*termk*(1.0 + dampi + dampi2/3.0)*expi - 
+    dmpik[4] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0)*expi -
+      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk -
+      2.0*termi2*termk*(1.0 + dampi + dampi2/3.0)*expi -
       2.0*termk2*termi*(1.0 + dampk + dampk2/3.0)*expk;
-    dmpik[6] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + 
-                             dampi3/6.0 + dampi4/30.0)*expi - 
-      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk - 
-      2.0*termi2*termk*(1.0 + dampi + 2.0*dampi2/5.0 + dampi3/15.0)*expi - 
+    dmpik[6] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 +
+                             dampi3/6.0 + dampi4/30.0)*expi -
+      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk -
+      2.0*termi2*termk*(1.0 + dampi + 2.0*dampi2/5.0 + dampi3/15.0)*expi -
       2.0*termk2*termi*(1.0 + dampk + 2.0*dampk2/5.0 + dampk3/15.0)*expk;
-    dmpik[8] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
-                             4.0*dampi4/105.0 + dampi5/210.0)*expi - 
-      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + 
-              4.0*dampk4/105.0 + dampk5/210.0)*expk - 
-      2.0*termi2*termk*(1.0 + dampi + 3.0*dampi2/7.0 + 
-                        2.0*dampi3/21.0 + dampi4/105.0)*expi - 
-      2.0*termk2*termi*(1.0 + dampk + 3.0*dampk2/7.0 + 
+    dmpik[8] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                             4.0*dampi4/105.0 + dampi5/210.0)*expi -
+      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 +
+              4.0*dampk4/105.0 + dampk5/210.0)*expk -
+      2.0*termi2*termk*(1.0 + dampi + 3.0*dampi2/7.0 +
+                        2.0*dampi3/21.0 + dampi4/105.0)*expi -
+      2.0*termk2*termi*(1.0 + dampk + 3.0*dampk2/7.0 +
                         2.0*dampk3/21.0 + dampk4/105.0)*expk;
-    
+
     if (rorder >= 11) {
       dampi6 = dampi3 * dampi3;
       dampk6 = dampk3 * dampk3;
-      dmpik[10] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + 
-                                5.0*dampi4/126.0 + 2.0*dampi5/315.0 + 
-                                dampi6/1890.0)*expi - 
-        termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + 5.0*dampk4/126.0 + 
-                2.0*dampk5/315.0 + dampk6/1890.0)*expk - 
-        2.0*termi2*termk*(1.0 + dampi + 4.0*dampi2/9.0 + dampi3/9.0 + 
-                          dampi4/63.0 + dampi5/945.0)*expi - 
-        2.0*termk2*termi*(1.0 + dampk + 4.0*dampk2/9.0 + dampk3/9.0 + 
+      dmpik[10] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                                5.0*dampi4/126.0 + 2.0*dampi5/315.0 +
+                                dampi6/1890.0)*expi -
+        termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + 5.0*dampk4/126.0 +
+                2.0*dampk5/315.0 + dampk6/1890.0)*expk -
+        2.0*termi2*termk*(1.0 + dampi + 4.0*dampi2/9.0 + dampi3/9.0 +
+                          dampi4/63.0 + dampi5/945.0)*expi -
+        2.0*termk2*termi*(1.0 + dampk + 4.0*dampk2/9.0 + dampk3/9.0 +
                           dampk4/63.0 + dampk5/945.0)*expk;
     }
   }
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index cf62599a23..55cafd32f6 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -61,7 +61,7 @@ void PairAmoeba::polar()
   double tep[3];
 
   // set cutoffs, taper coeffs, and PME params
-  
+
   if (use_ewald) choose(POLAR_LONG);
   else choose(POLAR);
 
@@ -122,11 +122,11 @@ void PairAmoeba::polar()
     vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
     vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
 
-    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
                  xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
-    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
                  xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
-    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
 
     virpolar[0] += vxx;
@@ -139,7 +139,7 @@ void PairAmoeba::polar()
 
   // clean up
   // qfac was allocated in induce
-  
+
   if (use_ewald) memory->destroy(qfac);
 }
 
@@ -172,7 +172,7 @@ void PairAmoeba::polar_energy()
     itype = amtype[i];
     fi = felec / polarity[itype];
     e = 0.0;
-    for (j = 0; j < 3; j++) 
+    for (j = 0; j < 3; j++)
       e += fi*uind[i][j]*udirp[i][j];
     epolar += e;
   }
@@ -301,7 +301,7 @@ void PairAmoeba::polar_real()
 
   // set the energy unit conversion factor
   // NOTE: why 1/2 ?
-  
+
   felec = 0.5 * electric / am_dielectric;
 
   // compute the dipole polarization gradient components
@@ -368,32 +368,32 @@ void PairAmoeba::polar_real()
       yr = x[j][1] - yi;
       zr = x[j][2] - zi;
       r2 = xr*xr + yr*yr + zr*zr;
-      if (r2 > off2) continue; 
+      if (r2 > off2) continue;
 
       jtype = amtype[j];
       jclass = amtype2class[jtype];
       jgroup = amgroup[j];
 
       if (amoeba) {
-	factor_wscale = special_polar_wscale[sbmask15(jextra)];
-	if (igroup == jgroup) {
-	  factor_pscale = special_polar_piscale[sbmask15(jextra)];
-	  factor_dscale = polar_dscale;
-	  factor_uscale = polar_uscale;
-	} else {
-	  factor_pscale = special_polar_pscale[sbmask15(jextra)];
-	  factor_dscale = factor_uscale = 1.0;
-	}
-	
+        factor_wscale = special_polar_wscale[sbmask15(jextra)];
+        if (igroup == jgroup) {
+          factor_pscale = special_polar_piscale[sbmask15(jextra)];
+          factor_dscale = polar_dscale;
+          factor_uscale = polar_uscale;
+        } else {
+          factor_pscale = special_polar_pscale[sbmask15(jextra)];
+          factor_dscale = factor_uscale = 1.0;
+        }
+
       } else if (hippo) {
-	factor_wscale = special_polar_wscale[sbmask15(jextra)];
-	if (igroup == jgroup) {
-	  factor_dscale = factor_pscale = special_polar_piscale[sbmask15(jextra)];
-	  factor_uscale = polar_uscale;
-	} else {
-	  factor_dscale = factor_pscale = special_polar_pscale[sbmask15(jextra)];
-	  factor_uscale = 1.0;
-	}
+        factor_wscale = special_polar_wscale[sbmask15(jextra)];
+        if (igroup == jgroup) {
+          factor_dscale = factor_pscale = special_polar_piscale[sbmask15(jextra)];
+          factor_uscale = polar_uscale;
+        } else {
+          factor_dscale = factor_pscale = special_polar_pscale[sbmask15(jextra)];
+          factor_uscale = 1.0;
+        }
       }
 
       r = sqrt(r2);
@@ -569,9 +569,9 @@ void PairAmoeba::polar_real()
       ufld[j][0] += tkx3 + xr*tukr;
       ufld[j][1] += tky3 + yr*tukr;
       ufld[j][2] += tkz3 + zr*tukr;
-      
+
       // get induced dipole field gradient used for quadrupole torques
-      
+
       if (amoeba) {
         tix5 = 2.0 * (psr5*ukx+dsr5*ukxp);
         tiy5 = 2.0 * (psr5*uky+dsr5*ukyp);
@@ -608,7 +608,7 @@ void PairAmoeba::polar_real()
       dufld[j][5] -= zr*tkz5 + zr*zr*tukr;
 
       // get the dEd/dR terms used for direct polarization force
-      
+
       if (amoeba) {
         term1 = bn[2] - dsc3*rr5;
         term2 = bn[3] - dsc5*rr7;
@@ -618,61 +618,61 @@ void PairAmoeba::polar_real()
         term6 = (bn[4]-dsc7*rr9)*xr*xr - bn[3] - rr7*xr*drc7[0];
         term7 = rr5*drc5[0] - 2.0*bn[3]*xr + (dsc5+1.5*dsc7)*rr7*xr;
         tixx = ci*term3 + dix*term4 + dir*term5 +
-	  2.0*dsr5*qixx + (qiy*yr+qiz*zr)*dsc7*rr7 + 2.0*qix*term7 + qir*term6;
+          2.0*dsr5*qixx + (qiy*yr+qiz*zr)*dsc7*rr7 + 2.0*qix*term7 + qir*term6;
         tkxx = ck*term3 - dkx*term4 - dkr*term5 +
-	  2.0*dsr5*qkxx + (qky*yr+qkz*zr)*dsc7*rr7 + 2.0*qkx*term7 + qkr*term6;
+          2.0*dsr5*qkxx + (qky*yr+qkz*zr)*dsc7*rr7 + 2.0*qkx*term7 + qkr*term6;
         term3 = -dsr3 + term1*yr*yr - rr3*yr*drc3[1];
         term4 = rr3*drc3[1] - term1*yr - dsr5*yr;
         term5 = term2*yr*yr - dsr5 - rr5*yr*drc5[1];
         term6 = (bn[4]-dsc7*rr9)*yr*yr - bn[3] - rr7*yr*drc7[1];
         term7 = rr5*drc5[1] - 2.0*bn[3]*yr + (dsc5+1.5*dsc7)*rr7*yr;
         tiyy = ci*term3 + diy*term4 + dir*term5 +
-	  2.0*dsr5*qiyy + (qix*xr+qiz*zr)*dsc7*rr7 + 2.0*qiy*term7 + qir*term6;
+          2.0*dsr5*qiyy + (qix*xr+qiz*zr)*dsc7*rr7 + 2.0*qiy*term7 + qir*term6;
         tkyy = ck*term3 - dky*term4 - dkr*term5 +
-	  2.0*dsr5*qkyy + (qkx*xr+qkz*zr)*dsc7*rr7 + 2.0*qky*term7 + qkr*term6;
+          2.0*dsr5*qkyy + (qkx*xr+qkz*zr)*dsc7*rr7 + 2.0*qky*term7 + qkr*term6;
         term3 = -dsr3 + term1*zr*zr - rr3*zr*drc3[2];
         term4 = rr3*drc3[2] - term1*zr - dsr5*zr;
         term5 = term2*zr*zr - dsr5 - rr5*zr*drc5[2];
         term6 = (bn[4]-dsc7*rr9)*zr*zr - bn[3] - rr7*zr*drc7[2];
         term7 = rr5*drc5[2] - 2.0*bn[3]*zr + (dsc5+1.5*dsc7)*rr7*zr;
         tizz = ci*term3 + diz*term4 + dir*term5 +
-	  2.0*dsr5*qizz + (qix*xr+qiy*yr)*dsc7*rr7 + 2.0*qiz*term7 + qir*term6;
+          2.0*dsr5*qizz + (qix*xr+qiy*yr)*dsc7*rr7 + 2.0*qiz*term7 + qir*term6;
         tkzz = ck*term3 - dkz*term4 - dkr*term5 +
-	  2.0*dsr5*qkzz + (qkx*xr+qky*yr)*dsc7*rr7 + 2.0*qkz*term7 + qkr*term6;
+          2.0*dsr5*qkzz + (qkx*xr+qky*yr)*dsc7*rr7 + 2.0*qkz*term7 + qkr*term6;
         term3 = term1*xr*yr - rr3*yr*drc3[0];
         term4 = rr3*drc3[0] - term1*xr;
         term5 = term2*xr*yr - rr5*yr*drc5[0];
         term6 = (bn[4]-dsc7*rr9)*xr*yr - rr7*yr*drc7[0];
         term7 = rr5*drc5[0] - term2*xr;
         tixy = ci*term3 - dsr5*dix*yr + diy*term4 + dir*term5 +
-	  2.0*dsr5*qixy - 2.0*dsr7*yr*qix + 2.0*qiy*term7 + qir*term6;
+          2.0*dsr5*qixy - 2.0*dsr7*yr*qix + 2.0*qiy*term7 + qir*term6;
         tkxy = ck*term3 + dsr5*dkx*yr - dky*term4 - dkr*term5 +
-	  2.0*dsr5*qkxy - 2.0*dsr7*yr*qkx + 2.0*qky*term7 + qkr*term6;
+          2.0*dsr5*qkxy - 2.0*dsr7*yr*qkx + 2.0*qky*term7 + qkr*term6;
         term3 = term1*xr*zr - rr3*zr*drc3[0];
         term5 = term2*xr*zr - rr5*zr*drc5[0];
         term6 = (bn[4]-dsc7*rr9)*xr*zr - rr7*zr*drc7[0];
         tixz = ci*term3 - dsr5*dix*zr + diz*term4 + dir*term5 +
-	  2.0*dsr5*qixz - 2.0*dsr7*zr*qix + 2.0*qiz*term7 + qir*term6;
+          2.0*dsr5*qixz - 2.0*dsr7*zr*qix + 2.0*qiz*term7 + qir*term6;
         tkxz = ck*term3 + dsr5*dkx*zr - dkz*term4 - dkr*term5 +
-	  2.0*dsr5*qkxz - 2.0*dsr7*zr*qkx + 2.0*qkz*term7 + qkr*term6;
+          2.0*dsr5*qkxz - 2.0*dsr7*zr*qkx + 2.0*qkz*term7 + qkr*term6;
         term3 = term1*yr*zr - rr3*zr*drc3[1];
         term4 = rr3*drc3[1] - term1*yr;
         term5 = term2*yr*zr - rr5*zr*drc5[1];
         term6 = (bn[4]-dsc7*rr9)*yr*zr - rr7*zr*drc7[1];
         term7 = rr5*drc5[1] - term2*yr;
         tiyz = ci*term3 - dsr5*diy*zr + diz*term4 + dir*term5 +
-	  2.0*dsr5*qiyz - 2.0*dsr7*zr*qiy + 2.0*qiz*term7 + qir*term6;
+          2.0*dsr5*qiyz - 2.0*dsr7*zr*qiy + 2.0*qiz*term7 + qir*term6;
         tkyz = ck*term3 + dsr5*dky*zr - dkz*term4 - dkr*term5 +
-	  2.0*dsr5*qkyz - 2.0*dsr7*zr*qky + 2.0*qkz*term7 + qkr*term6;
+          2.0*dsr5*qkyz - 2.0*dsr7*zr*qky + 2.0*qkz*term7 + qkr*term6;
         depx = tixx*ukxp + tixy*ukyp + tixz*ukzp - tkxx*uixp - tkxy*uiyp - tkxz*uizp;
         depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp - tkxy*uixp - tkyy*uiyp - tkyz*uizp;
         depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp - tkxz*uixp - tkyz*uiyp - tkzz*uizp;
         frcx = depx;
         frcy = depy;
         frcz = depz;
-        
+
         // get the dEp/dR terms used for direct polarization force
-        
+
         term1 = bn[2] - psc3*rr5;
         term2 = bn[3] - psc5*rr7;
         term3 = -psr3 + term1*xr*xr - rr3*xr*prc3[0];
@@ -681,52 +681,52 @@ void PairAmoeba::polar_real()
         term6 = (bn[4]-psc7*rr9)*xr*xr - bn[3] - rr7*xr*prc7[0];
         term7 = rr5*prc5[0] - 2.0*bn[3]*xr + (psc5+1.5*psc7)*rr7*xr;
         tixx = ci*term3 + dix*term4 + dir*term5 +
-	  2.0*psr5*qixx + (qiy*yr+qiz*zr)*psc7*rr7 + 2.0*qix*term7 + qir*term6;
+          2.0*psr5*qixx + (qiy*yr+qiz*zr)*psc7*rr7 + 2.0*qix*term7 + qir*term6;
         tkxx = ck*term3 - dkx*term4 - dkr*term5 +
-	  2.0*psr5*qkxx + (qky*yr+qkz*zr)*psc7*rr7 + 2.0*qkx*term7 + qkr*term6;
+          2.0*psr5*qkxx + (qky*yr+qkz*zr)*psc7*rr7 + 2.0*qkx*term7 + qkr*term6;
         term3 = -psr3 + term1*yr*yr - rr3*yr*prc3[1];
         term4 = rr3*prc3[1] - term1*yr - psr5*yr;
         term5 = term2*yr*yr - psr5 - rr5*yr*prc5[1];
         term6 = (bn[4]-psc7*rr9)*yr*yr - bn[3] - rr7*yr*prc7[1];
         term7 = rr5*prc5[1] - 2.0*bn[3]*yr + (psc5+1.5*psc7)*rr7*yr;
         tiyy = ci*term3 + diy*term4 + dir*term5 +
-	  2.0*psr5*qiyy + (qix*xr+qiz*zr)*psc7*rr7 + 2.0*qiy*term7 + qir*term6;
+          2.0*psr5*qiyy + (qix*xr+qiz*zr)*psc7*rr7 + 2.0*qiy*term7 + qir*term6;
         tkyy = ck*term3 - dky*term4 - dkr*term5 +
-	  2.0*psr5*qkyy + (qkx*xr+qkz*zr)*psc7*rr7 + 2.0*qky*term7 + qkr*term6;
+          2.0*psr5*qkyy + (qkx*xr+qkz*zr)*psc7*rr7 + 2.0*qky*term7 + qkr*term6;
         term3 = -psr3 + term1*zr*zr - rr3*zr*prc3[2];
         term4 = rr3*prc3[2] - term1*zr - psr5*zr;
         term5 = term2*zr*zr - psr5 - rr5*zr*prc5[2];
         term6 = (bn[4]-psc7*rr9)*zr*zr - bn[3] - rr7*zr*prc7[2];
         term7 = rr5*prc5[2] - 2.0*bn[3]*zr + (psc5+1.5*psc7)*rr7*zr;
         tizz = ci*term3 + diz*term4 + dir*term5 +
-	  2.0*psr5*qizz + (qix*xr+qiy*yr)*psc7*rr7 + 2.0*qiz*term7 + qir*term6;
+          2.0*psr5*qizz + (qix*xr+qiy*yr)*psc7*rr7 + 2.0*qiz*term7 + qir*term6;
         tkzz = ck*term3 - dkz*term4 - dkr*term5 +
-	  2.0*psr5*qkzz + (qkx*xr+qky*yr)*psc7*rr7 + 2.0*qkz*term7 + qkr*term6;
+          2.0*psr5*qkzz + (qkx*xr+qky*yr)*psc7*rr7 + 2.0*qkz*term7 + qkr*term6;
         term3 = term1*xr*yr - rr3*yr*prc3[0];
         term4 = rr3*prc3[0] - term1*xr;
         term5 = term2*xr*yr - rr5*yr*prc5[0];
         term6 = (bn[4]-psc7*rr9)*xr*yr - rr7*yr*prc7[0];
         term7 = rr5*prc5[0] - term2*xr;
         tixy = ci*term3 - psr5*dix*yr + diy*term4 + dir*term5 +
-	  2.0*psr5*qixy - 2.0*psr7*yr*qix + 2.0*qiy*term7 + qir*term6;
+          2.0*psr5*qixy - 2.0*psr7*yr*qix + 2.0*qiy*term7 + qir*term6;
         tkxy = ck*term3 + psr5*dkx*yr - dky*term4 - dkr*term5 +
-	  2.0*psr5*qkxy - 2.0*psr7*yr*qkx + 2.0*qky*term7 + qkr*term6;
+          2.0*psr5*qkxy - 2.0*psr7*yr*qkx + 2.0*qky*term7 + qkr*term6;
         term3 = term1*xr*zr - rr3*zr*prc3[0];
         term5 = term2*xr*zr - rr5*zr*prc5[0];
         term6 = (bn[4]-psc7*rr9)*xr*zr - rr7*zr*prc7[0];
         tixz = ci*term3 - psr5*dix*zr + diz*term4 + dir*term5 +
-	  2.0*psr5*qixz - 2.0*psr7*zr*qix + 2.0*qiz*term7 + qir*term6;
+          2.0*psr5*qixz - 2.0*psr7*zr*qix + 2.0*qiz*term7 + qir*term6;
         tkxz = ck*term3 + psr5*dkx*zr - dkz*term4 - dkr*term5 +
-	  2.0*psr5*qkxz - 2.0*psr7*zr*qkx + 2.0*qkz*term7 + qkr*term6;
+          2.0*psr5*qkxz - 2.0*psr7*zr*qkx + 2.0*qkz*term7 + qkr*term6;
         term3 = term1*yr*zr - rr3*zr*prc3[1];
         term4 = rr3*prc3[1] - term1*yr;
         term5 = term2*yr*zr - rr5*zr*prc5[1];
         term6 = (bn[4]-psc7*rr9)*yr*zr - rr7*zr*prc7[1];
         term7 = rr5*prc5[1] - term2*yr;
         tiyz = ci*term3 - psr5*diy*zr + diz*term4 + dir*term5 +
-	  2.0*psr5*qiyz - 2.0*psr7*zr*qiy + 2.0*qiz*term7 + qir*term6;
+          2.0*psr5*qiyz - 2.0*psr7*zr*qiy + 2.0*qiz*term7 + qir*term6;
         tkyz = ck*term3 + psr5*dky*zr - dkz*term4 - dkr*term5 +
-	  2.0*psr5*qkyz - 2.0*psr7*zr*qky + 2.0*qkz*term7 + qkr*term6;
+          2.0*psr5*qkyz - 2.0*psr7*zr*qky + 2.0*qkz*term7 + qkr*term6;
         depx = tixx*ukx + tixy*uky + tixz*ukz - tkxx*uix - tkxy*uiy - tkxz*uiz;
         depy = tixy*ukx + tiyy*uky + tiyz*ukz - tkxy*uix - tkyy*uiy - tkyz*uiz;
         depz = tixz*ukx + tiyz*uky + tizz*ukz - tkxz*uix - tkyz*uiy - tkzz*uiz;
@@ -735,7 +735,7 @@ void PairAmoeba::polar_real()
         frcz = frcz + depz;
 
       // get the field gradient for direct polarization force
-        
+
       } else if (hippo) {
         term1i = rr3i - rr5i*xr*xr;
         term1core = rr3core - rr5core*xr*xr;
@@ -751,9 +751,9 @@ void PairAmoeba::polar_real()
         term5k = 5.0*rr7k*xr;
         term6k = rr9k*xr*xr;
         tixx = vali*term1i + corei*term1core + dix*term2i - dir*term3i -
-	  qixx*term4i + qix*term5i - qir*term6i + (qiy*yr+qiz*zr)*rr7i;
+          qixx*term4i + qix*term5i - qir*term6i + (qiy*yr+qiz*zr)*rr7i;
         tkxx = valk*term1k + corek*term1core - dkx*term2k + dkr*term3k -
-	  qkxx*term4k + qkx*term5k - qkr*term6k + (qky*yr+qkz*zr)*rr7k;
+          qkxx*term4k + qkx*term5k - qkr*term6k + (qky*yr+qkz*zr)*rr7k;
         term1i = rr3i - rr5i*yr*yr;
         term1core = rr3core - rr5core*yr*yr;
         term2i = 2.0*rr5i*yr;
@@ -768,9 +768,9 @@ void PairAmoeba::polar_real()
         term5k = 5.0*rr7k*yr;
         term6k = rr9k*yr*yr;
         tiyy = vali*term1i + corei*term1core + diy*term2i - dir*term3i -
-	  qiyy*term4i + qiy*term5i - qir*term6i + (qix*xr+qiz*zr)*rr7i;
+          qiyy*term4i + qiy*term5i - qir*term6i + (qix*xr+qiz*zr)*rr7i;
         tkyy = valk*term1k + corek*term1core - dky*term2k + dkr*term3k -
-	  qkyy*term4k + qky*term5k - qkr*term6k + (qkx*xr+qkz*zr)*rr7k;
+          qkyy*term4k + qky*term5k - qkr*term6k + (qkx*xr+qkz*zr)*rr7k;
         term1i = rr3i - rr5i*zr*zr;
         term1core = rr3core - rr5core*zr*zr;
         term2i = 2.0*rr5i*zr;
@@ -785,9 +785,9 @@ void PairAmoeba::polar_real()
         term5k = 5.0*rr7k*zr;
         term6k = rr9k*zr*zr;
         tizz = vali*term1i + corei*term1core + diz*term2i - dir*term3i -
-	  qizz*term4i + qiz*term5i - qir*term6i + (qix*xr+qiy*yr)*rr7i;
+          qizz*term4i + qiz*term5i - qir*term6i + (qix*xr+qiy*yr)*rr7i;
         tkzz = valk*term1k + corek*term1core - dkz*term2k + dkr*term3k -
-	  qkzz*term4k + qkz*term5k - qkr*term6k + (qkx*xr+qky*yr)*rr7k;
+          qkzz*term4k + qkz*term5k - qkr*term6k + (qkx*xr+qky*yr)*rr7k;
         term2i = rr5i*xr ;
         term1i = yr * term2i;
         term1core = rr5core*xr*yr;
@@ -806,9 +806,9 @@ void PairAmoeba::polar_real()
         term7k = 2.0*rr7k*yr;
         term8k = yr*rr9k*xr;
         tixy = -vali*term1i - corei*term1core + diy*term2i + dix*term3i -
-	  dir*term4i - qixy*term5i + qiy*term6i + qix*term7i - qir*term8i;
+          dir*term4i - qixy*term5i + qiy*term6i + qix*term7i - qir*term8i;
         tkxy = -valk*term1k - corek*term1core - dky*term2k - dkx*term3k +
-	  dkr*term4k - qkxy*term5k + qky*term6k + qkx*term7k - qkr*term8k;
+          dkr*term4k - qkxy*term5k + qky*term6k + qkx*term7k - qkr*term8k;
         term2i = rr5i*xr;
         term1i = zr * term2i;
         term1core = rr5core*xr*zr;
@@ -827,9 +827,9 @@ void PairAmoeba::polar_real()
         term7k = 2.0*rr7k*zr;
         term8k = zr*rr9k*xr;
         tixz = -vali*term1i - corei*term1core + diz*term2i + dix*term3i -
-	  dir*term4i - qixz*term5i + qiz*term6i + qix*term7i - qir*term8i;
+          dir*term4i - qixz*term5i + qiz*term6i + qix*term7i - qir*term8i;
         tkxz = -valk*term1k - corek*term1core - dkz*term2k - dkx*term3k +
-	  dkr*term4k - qkxz*term5k + qkz*term6k + qkx*term7k - qkr*term8k;
+          dkr*term4k - qkxz*term5k + qkz*term6k + qkx*term7k - qkr*term8k;
         term2i = rr5i*yr;
         term1i = zr * term2i;
         term1core = rr5core*yr*zr;
@@ -848,9 +848,9 @@ void PairAmoeba::polar_real()
         term7k = 2.0*rr7k*zr;
         term8k = zr*rr9k*yr;
         tiyz = -vali*term1i - corei*term1core + diz*term2i + diy*term3i -
-	  dir*term4i - qiyz*term5i + qiz*term6i + qiy*term7i - qir*term8i;
+          dir*term4i - qiyz*term5i + qiz*term6i + qiy*term7i - qir*term8i;
         tkyz = -valk*term1k - corek*term1core - dkz*term2k - dky*term3k +
-	  dkr*term4k - qkyz*term5k + qkz*term6k + qky*term7k - qkr*term8k;
+          dkr*term4k - qkyz*term5k + qkz*term6k + qky*term7k - qkr*term8k;
         depx = tixx*ukx + tixy*uky + tixz*ukz - tkxx*uix - tkxy*uiy - tkxz*uiz;
         depy = tixy*ukx + tiyy*uky + tiyz*ukz - tkxy*uix - tkyy*uiy - tkyz*uiz;
         depz = tixz*ukx + tiyz*uky + tizz*ukz - tkxz*uix - tkyz*uiy - tkzz*uiz;
@@ -860,7 +860,7 @@ void PairAmoeba::polar_real()
       }
 
       // get the dtau/dr terms used for mutual polarization force
-      
+
       if (poltyp == MUTUAL && amoeba) {
         term1 = bn[2] - usc3*rr5;
         term2 = bn[3] - usc5*rr7;
@@ -900,9 +900,9 @@ void PairAmoeba::polar_real()
         frcx = frcx + depx;
         frcy = frcy + depy;
         frcz = frcz + depz;
-        
+
       // get the dtau/dr terms used for mutual polarization force
-        
+
       } else if (poltyp == MUTUAL && hippo) {
         term1 = 2.0 * rr5ik;
         term2 = term1*xr;
@@ -938,7 +938,7 @@ void PairAmoeba::polar_real()
         frcz = frcz - depz;
 
       // get the dtau/dr terms used for OPT polarization force
-        
+
       } else if (poltyp == OPT && amoeba) {
         for (k = 0; k < optorder; k++) {
           uirm = uopt[i][k][0]*xr + uopt[i][k][1]*yr + uopt[i][k][2]*zr;
@@ -974,19 +974,19 @@ void PairAmoeba::polar_real()
             tiyz = uopt[i][k][1]*term4 + uopt[i][k][2]*term5 + uirm*term6;
             tkyz = uopt[j][m][1]*term4 + uopt[j][m][2]*term5 + ukrm*term6;
             depx = tixx*uoptp[j][m][0] + tkxx*uoptp[i][k][0] + tixy*uoptp[j][m][1] +
-	      tkxy*uoptp[i][k][1] + tixz*uoptp[j][m][2] + tkxz*uoptp[i][k][2];
+              tkxy*uoptp[i][k][1] + tixz*uoptp[j][m][2] + tkxz*uoptp[i][k][2];
             depy = tixy*uoptp[j][m][0] + tkxy*uoptp[i][k][0] + tiyy*uoptp[j][m][1] +
-	      tkyy*uoptp[i][k][1] + tiyz*uoptp[j][m][2] + tkyz*uoptp[i][k][2];
+              tkyy*uoptp[i][k][1] + tiyz*uoptp[j][m][2] + tkyz*uoptp[i][k][2];
             depz = tixz*uoptp[j][m][0] + tkxz*uoptp[i][k][0] + tiyz*uoptp[j][m][1] +
-	      tkyz*uoptp[i][k][1] + tizz*uoptp[j][m][2] + tkzz*uoptp[i][k][2];
+              tkyz*uoptp[i][k][1] + tizz*uoptp[j][m][2] + tkzz*uoptp[i][k][2];
             frcx += copm[k+m+1]*depx;
             frcy += copm[k+m+1]*depy;
             frcz += copm[k+m+1]*depz;
           }
         }
-        
+
       // get the dtau/dr terms used for OPT polarization force
-        
+
       } else if (poltyp == OPT && hippo) {
         for (k = 0; k < optorder; k++) {
           uirm = uopt[i][k][0]*xr + uopt[i][k][1]*yr + uopt[i][k][2]*zr;
@@ -1019,19 +1019,19 @@ void PairAmoeba::polar_real()
             tiyz = uopt[i][k][1]*term1 + uopt[i][k][2]*term2 - uirm*term3;
             tkyz = uopt[j][m][1]*term1 + uopt[j][m][2]*term2 - ukrm*term3;
             depx = tixx*uoptp[j][m][0] + tkxx*uoptp[i][k][0] + tixy*uoptp[j][m][1] +
-	      tkxy*uoptp[i][k][1] + tixz*uoptp[j][m][2] + tkxz*uoptp[i][k][2];
+              tkxy*uoptp[i][k][1] + tixz*uoptp[j][m][2] + tkxz*uoptp[i][k][2];
             depy = tixy*uoptp[j][m][0] + tkxy*uoptp[i][k][0] + tiyy*uoptp[j][m][1] +
-	      tkyy*uoptp[i][k][1] + tiyz*uoptp[j][m][2] + tkyz*uoptp[i][k][2];
+              tkyy*uoptp[i][k][1] + tiyz*uoptp[j][m][2] + tkyz*uoptp[i][k][2];
             depz = tixz*uoptp[j][m][0] + tkxz*uoptp[i][k][0] + tiyz*uoptp[j][m][1] +
-	      tkyz*uoptp[i][k][1] + tizz*uoptp[j][m][2] + tkzz*uoptp[i][k][2];
+              tkyz*uoptp[i][k][1] + tizz*uoptp[j][m][2] + tkzz*uoptp[i][k][2];
             frcx -= copm[k+m+1]*depx;
             frcy -= copm[k+m+1]*depy;
             frcz -= copm[k+m+1]*depz;
           }
         }
-        
+
       // get the dtau/dr terms used for TCG polarization force
-        
+
       } else if (poltyp == TCG) {
         /*
         for (m = 0; m < tcgnab; m++) {
@@ -1137,9 +1137,9 @@ void PairAmoeba::polar_real()
         }
         */
       }
-      
+
       // increment force-based gradient on the interaction sites
-      
+
       f[i][0] += frcx;
       f[i][1] += frcy;
       f[i][2] += frcz;
@@ -1148,7 +1148,7 @@ void PairAmoeba::polar_real()
       f[j][2] -= frcz;
 
       // increment the virial due to pairwise Cartesian forces
-      
+
       vxx = xr * frcx;
       vxy = 0.5 * (yr*frcx+xr*frcy);
       vxz = 0.5 * (zr*frcx+xr*frcz);
@@ -1166,7 +1166,7 @@ void PairAmoeba::polar_real()
       // energy = e
       // virial = 6-vec vir
       // NOTE: add tally function
-      
+
       if (evflag) {
       }
     }
@@ -1178,7 +1178,7 @@ void PairAmoeba::polar_real()
   comm->reverse_comm(this);
 
   // torque is induced field and gradient cross permanent moments
-  
+
   for (i = 0; i < nlocal; i++) {
     dix = rpole[i][1];
     diy = rpole[i][2];
@@ -1189,18 +1189,18 @@ void PairAmoeba::polar_real()
     qiyy = rpole[i][8];
     qiyz = rpole[i][9];
     qizz = rpole[i][12];
-    tep[0] = diz*ufld[i][1] - diy*ufld[i][2] + 
+    tep[0] = diz*ufld[i][1] - diy*ufld[i][2] +
       qixz*dufld[i][1] - qixy*dufld[i][3] +
       2.0*qiyz*(dufld[i][2]-dufld[i][5]) + (qizz-qiyy)*dufld[i][4];
-    tep[1] = dix*ufld[i][2] - diz*ufld[i][0] - 
-      qiyz*dufld[i][1] + qixy*dufld[i][4] + 
+    tep[1] = dix*ufld[i][2] - diz*ufld[i][0] -
+      qiyz*dufld[i][1] + qixy*dufld[i][4] +
       2.0*qixz*(dufld[i][5]-dufld[i][0]) + (qixx-qizz)*dufld[i][3];
-    tep[2] = diy*ufld[i][0] - dix*ufld[i][1] + 
-      qiyz*dufld[i][3] - qixz*dufld[i][4] + 
+    tep[2] = diy*ufld[i][0] - dix*ufld[i][1] +
+      qiyz*dufld[i][3] - qixz*dufld[i][4] +
       2.0*qixy*(dufld[i][0]-dufld[i][2]) + (qiyy-qixx)*dufld[i][1];
 
     torque2force(i,tep,fix,fiy,fiz,f);
-    
+
     iz = zaxis2local[i];
     ix = xaxis2local[i];
     iy = yaxis2local[i];
@@ -1218,11 +1218,11 @@ void PairAmoeba::polar_real()
     vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
     vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
     vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
-    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
                  xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
-    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
                  xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
-    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
 
     virpolar[0] += vxx;
@@ -1267,7 +1267,7 @@ void PairAmoeba::polar_kspace()
 
   double **fuind,**fuinp,**fphid,**fphip;
   double **fphidp,**cphidp;
-  
+
   // indices into the electrostatic field array
   // decremented by 1 versus Fortran
 
@@ -1288,7 +1288,7 @@ void PairAmoeba::polar_kspace()
   double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
   pterm = pow((MY_PI/aewald),2.0);
   volterm = MY_PI * volbox;
-  
+
   // initialize variables required for the scalar summation
 
   felec = electric / am_dielectric;
@@ -1296,7 +1296,7 @@ void PairAmoeba::polar_kspace()
   // dynamic allocation of local arrays
   // NOTE: just do this one time?
   // NOTE: overlap with induce
-  
+
   memory->create(fuind,nlocal,3,"polar:fuind");
   memory->create(fuinp,nlocal,3,"polar:fuinp");
   memory->create(fphid,nlocal,10,"polar:fphid");
@@ -1325,10 +1325,10 @@ void PairAmoeba::polar_kspace()
   nzhi = p_kspace->nzhi_fft;
 
   // use previous results or compute new qfac and convolution
-  
+
   if (aewald == aeewald) {
     vxx = -vmsave[0];
-    vyy = -vmsave[1]; 
+    vyy = -vmsave[1];
     vzz = -vmsave[2];
     vxy = -vmsave[3];
     vxz = -vmsave[4];
@@ -1350,20 +1350,20 @@ void PairAmoeba::polar_kspace()
     double ***gridpre = (double ***) p_kspace->zero();
 
     // map atoms to grid
-    
+
     grid_mpole(fmp,gridpre);
 
     // pre-convolution operations including forward FFT
     // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
-  
+
     double *gridfft = p_kspace->pre_convolution();
- 
+
     // ---------------------
-    // convolution operation 
+    // convolution operation
     // ---------------------
-    
+
     // zero virial accumulation variables
-    
+
     vxx = vyy = vzz = vxy = vxz = vyz = 0.0;
 
     // perform convolution on K-space points I own
@@ -1371,50 +1371,50 @@ void PairAmoeba::polar_kspace()
     m = n = 0;
     for (k = nzlo; k <= nzhi; k++) {
       for (j = nylo; j <= nyhi; j++) {
-	for (i = nxlo; i <= nxhi; i++) {
-	  r1 = (i >= nhalf1) ? i-nfft1 : i;
-	  r2 = (j >= nhalf2) ? j-nfft2 : j;
-	  r3 = (k >= nhalf3) ? k-nfft3 : k;
-	  h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
-	  h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
-	  h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
-	  hsq = h1*h1 + h2*h2 + h3*h3;
-	  term = -pterm * hsq;
-	  expterm = 0.0;
-	  if (term > -50.0 && hsq != 0.0) {
+        for (i = nxlo; i <= nxhi; i++) {
+          r1 = (i >= nhalf1) ? i-nfft1 : i;
+          r2 = (j >= nhalf2) ? j-nfft2 : j;
+          r3 = (k >= nhalf3) ? k-nfft3 : k;
+          h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+          h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+          h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+          hsq = h1*h1 + h2*h2 + h3*h3;
+          term = -pterm * hsq;
+          expterm = 0.0;
+          if (term > -50.0 && hsq != 0.0) {
             denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
-	    if (hsq) expterm = exp(term) / denom;
-	    struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
-	    eterm = 0.5 * felec * expterm * struc2;
-	    vterm = (2.0/hsq) * (1.0-term) * eterm;
+            if (hsq) expterm = exp(term) / denom;
+            struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
+            eterm = 0.5 * felec * expterm * struc2;
+            vterm = (2.0/hsq) * (1.0-term) * eterm;
             vxx -= h1*h1*vterm - eterm;
-	    vyy -= h2*h2*vterm - eterm;
-	    vzz -= h3*h3*vterm - eterm;
-	    vxy -= h1*h2*vterm;
-	    vxz -= h1*h3*vterm;
-	    vyz -= h2*h3*vterm;
-	  }
-    
+            vyy -= h2*h2*vterm - eterm;
+            vzz -= h3*h3*vterm - eterm;
+            vxy -= h1*h2*vterm;
+            vxz -= h1*h3*vterm;
+            vyz -= h2*h3*vterm;
+          }
+
           expterm = qfac[m++];
-	  gridfft[n] *= expterm;
-	  gridfft[n+1] *= expterm;
-	  n += 2;
-	}
+          gridfft[n] *= expterm;
+          gridfft[n+1] *= expterm;
+          n += 2;
+        }
       }
     }
 
     // post-convolution operations including backward FFT
     // gridppost = my portion of 3d grid in brick decomp w/ ghost values
-    
+
     double ***gridpost = (double ***) p_kspace->post_convolution();
-  
+
     // get potential
-  
+
     fphi_mpole(gridpost,fphi);
 
     for (i = 0; i < nlocal; i++) {
       for (k = 0; k < 20; k++)
-	fphi[i][k] *= felec;
+        fphi[i][k] *= felec;
     }
 
     // convert field from fractional to Cartesian
@@ -1423,7 +1423,7 @@ void PairAmoeba::polar_kspace()
   }
 
   // convert Cartesian induced dipoles to fractional coordinates
-  
+
   for (i = 0; i < 3; i++) {
     a[0][i] = nfft1 * recip[0][i];
     a[1][i] = nfft2 * recip[1][i];
@@ -1449,15 +1449,15 @@ void PairAmoeba::polar_kspace()
 
   // pre-convolution operations including forward FFT
   // gridfft = my portion of complex 3d grid in FFT decomposition
-  
+
   double *gridfft = pc_kspace->pre_convolution();
 
   // ---------------------
-  // convolution operation 
+  // convolution operation
   // ---------------------
 
   // use qfac values from above or from induce()
-  
+
   m = n = 0;
   for (k = nzlo; k <= nzhi; k++) {
     for (j = nylo; j <= nyhi; j++) {
@@ -1465,7 +1465,7 @@ void PairAmoeba::polar_kspace()
         term = qfac[m++];
         gridfft[n] *= term;
         gridfft[n+1] *= term;
-	n += 2;
+        n += 2;
       }
     }
   }
@@ -1548,27 +1548,27 @@ void PairAmoeba::polar_kspace()
       }
     }
 
-    vxx -= cmp[i][1]*cphidp[i][1] + 
+    vxx -= cmp[i][1]*cphidp[i][1] +
       0.5*((uind[i][0]+uinp[i][0])*cphi[i][1]);
-    vyy -= cmp[i][2]*cphidp[i][2] + 
+    vyy -= cmp[i][2]*cphidp[i][2] +
       0.5*((uind[i][1]+uinp[i][1])*cphi[i][2]);
-    vzz -= cmp[i][3]*cphidp[i][3] + 
+    vzz -= cmp[i][3]*cphidp[i][3] +
       0.5*((uind[i][2]+uinp[i][2])*cphi[i][3]);
-    vxy -= 0.5*(cphidp[i][1]*cmp[i][2]+cphidp[i][2]*cmp[i][1]) + 
+    vxy -= 0.5*(cphidp[i][1]*cmp[i][2]+cphidp[i][2]*cmp[i][1]) +
       0.25*((uind[i][1]+uinp[i][1])*cphi[i][1] +
             (uind[i][0]+uinp[i][0])*cphi[i][2]);
     vyz -= 0.5*(cphidp[i][2]*cmp[i][3]+cphidp[i][3]*cmp[i][2]) +
       0.25*((uind[i][2]+uinp[i][2])*cphi[i][2] +
             (uind[i][1]+uinp[i][1])*cphi[i][3]);
     vxz -= 0.5*(cphidp[i][1]*cmp[i][3]+cphidp[i][3]*cmp[i][1]) +
-      0.25*((uind[i][2]+uinp[i][2])*cphi[i][1] + 
+      0.25*((uind[i][2]+uinp[i][2])*cphi[i][1] +
             (uind[i][0]+uinp[i][0])*cphi[i][3]);
 
-    vxx -= 2.0*cmp[i][4]*cphidp[i][4] + cmp[i][7]*cphidp[i][7] + 
+    vxx -= 2.0*cmp[i][4]*cphidp[i][4] + cmp[i][7]*cphidp[i][7] +
       cmp[i][8]*cphidp[i][8];
     vyy -= 2.0*cmp[i][5]*cphidp[i][5] + cmp[i][7]*cphidp[i][7] +
       cmp[i][9]*cphidp[i][9];
-    vzz -= 2.0*cmp[i][6]*cphidp[i][6] + cmp[i][8]*cphidp[i][8] + 
+    vzz -= 2.0*cmp[i][6]*cphidp[i][6] + cmp[i][8]*cphidp[i][8] +
       cmp[i][9]*cphidp[i][9];
     vxy -= (cmp[i][4]+cmp[i][5])*cphidp[i][7] +
       0.5*(cmp[i][7]*(cphidp[i][5]+cphidp[i][4]) +
@@ -1576,7 +1576,7 @@ void PairAmoeba::polar_kspace()
     vyz -= (cmp[i][5]+cmp[i][6])*cphidp[i][9] +
       0.5*(cmp[i][9]*(cphidp[i][5]+cphidp[i][6]) +
            cmp[i][7]*cphidp[i][8]+cmp[i][8]*cphidp[i][7]);
-    vxz -= (cmp[i][4]+cmp[i][6])*cphidp[i][8] + 
+    vxz -= (cmp[i][4]+cmp[i][6])*cphidp[i][8] +
       0.5*(cmp[i][8]*(cphidp[i][4]+cphidp[i][6]) +
            cmp[i][7]*cphidp[i][9]+cmp[i][9]*cphidp[i][7]);
 
@@ -1585,11 +1585,11 @@ void PairAmoeba::polar_kspace()
       vyy -= 0.5 * (cphid[2]*uinp[i][1]+cphip[2]*uind[i][1]);
       vzz -= 0.5 * (cphid[3]*uinp[i][2]+cphip[3]*uind[i][2]);
       vxy -= 0.25 * (cphid[1]*uinp[i][1]+cphip[1]*uind[i][1] +
-		     cphid[2]*uinp[i][0]+cphip[2]*uind[i][0]);
+                     cphid[2]*uinp[i][0]+cphip[2]*uind[i][0]);
       vyz -= 0.25 * (cphid[2]*uinp[i][2]+cphip[2]*uind[i][2] +
-		     cphid[3]*uinp[i][1]+cphip[3]*uind[i][1]);
+                     cphid[3]*uinp[i][1]+cphip[3]*uind[i][1]);
       vxz -= 0.25 * (cphid[1]*uinp[i][2]+cphip[1]*uind[i][2] +
-		     cphid[3]*uinp[i][0]+cphip[3]*uind[i][0]);
+                     cphid[3]*uinp[i][0]+cphip[3]*uind[i][0]);
     }
   }
 
@@ -1597,16 +1597,16 @@ void PairAmoeba::polar_kspace()
   // resolve site torques then increment forces and virial
 
   for (i = 0; i < nlocal; i++) {
-    tep[0] = cmp[i][3]*cphidp[i][2] - cmp[i][2]*cphidp[i][3] + 
-      2.0*(cmp[i][6]-cmp[i][5])*cphidp[i][9] + cmp[i][8]*cphidp[i][7] + 
+    tep[0] = cmp[i][3]*cphidp[i][2] - cmp[i][2]*cphidp[i][3] +
+      2.0*(cmp[i][6]-cmp[i][5])*cphidp[i][9] + cmp[i][8]*cphidp[i][7] +
       cmp[i][9]*cphidp[i][5]- cmp[i][7]*cphidp[i][8] - cmp[i][9]*cphidp[i][6];
-    tep[1] = cmp[i][1]*cphidp[i][3] - cmp[i][3]*cphidp[i][1] + 
-      2.0*(cmp[i][4]-cmp[i][6])*cphidp[i][8] + cmp[i][7]*cphidp[i][9] + 
+    tep[1] = cmp[i][1]*cphidp[i][3] - cmp[i][3]*cphidp[i][1] +
+      2.0*(cmp[i][4]-cmp[i][6])*cphidp[i][8] + cmp[i][7]*cphidp[i][9] +
       cmp[i][8]*cphidp[i][6] - cmp[i][8]*cphidp[i][4] - cmp[i][9]*cphidp[i][7];
-    tep[2] = cmp[i][2]*cphidp[i][1] - cmp[i][1]*cphidp[i][2] + 
-      2.0*(cmp[i][5]-cmp[i][4])*cphidp[i][7] + cmp[i][7]*cphidp[i][4] + 
+    tep[2] = cmp[i][2]*cphidp[i][1] - cmp[i][1]*cphidp[i][2] +
+      2.0*(cmp[i][5]-cmp[i][4])*cphidp[i][7] + cmp[i][7]*cphidp[i][4] +
       cmp[i][9]*cphidp[i][8] - cmp[i][7]*cphidp[i][5] - cmp[i][8]*cphidp[i][9];
-    
+
     torque2force(i,tep,fix,fiy,fiz,f);
 
     iz = zaxis2local[i];
@@ -1626,12 +1626,12 @@ void PairAmoeba::polar_kspace()
     vxx += xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
     vyy += yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
     vzz += zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
-    vxy += 0.5*(yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
-		xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
-    vyz += 0.5*(zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
-		yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
-    vxz += 0.5*(zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
-		xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+    vxy += 0.5*(yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
+                xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vyz += 0.5*(zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
+                yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+    vxz += 0.5*(zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
+                xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
   }
 
   // account for dipole response terms in the OPT method
@@ -1643,12 +1643,12 @@ void PairAmoeba::polar_kspace()
           fphid[i][j] = felec * fopt[i][k][j];
           fphip[i][j] = felec * foptp[i][k][j];
         }
-        
+
         for (m = 0; m < optorder-k; m++) {
           for (j = 0; j < 3; j++) {
-            fuind[i][j] = a[0][j]*uopt[i][m][0] + a[1][j]*uopt[i][m][1] + 
+            fuind[i][j] = a[0][j]*uopt[i][m][0] + a[1][j]*uopt[i][m][1] +
               a[2][j]*uopt[i][m][2];
-            fuinp[i][j] = a[0][j]*uoptp[i][m][0] + a[1][j]*uoptp[i][m][1] + 
+            fuinp[i][j] = a[0][j]*uoptp[i][m][0] + a[1][j]*uoptp[i][m][1] +
               a[2][j]*uoptp[i][m][2];
           }
 
@@ -1692,7 +1692,7 @@ void PairAmoeba::polar_kspace()
           vzz -= 0.5*copm[k+m+1] *
             (cphid[3]*uoptp[i][m][2]+ cphip[3]*uopt[i][m][2]);
           vxy -= 0.25*copm[k+m+1] *
-            (cphid[1]*uoptp[i][m][1]+ cphip[1]*uopt[i][m][1]+ 
+            (cphid[1]*uoptp[i][m][1]+ cphip[1]*uopt[i][m][1]+
              cphid[2]*uoptp[i][m][0]+ cphip[2]*uopt[i][m][0]);
           vyz -= 0.25*copm[k+m+1] *
             (cphid[1]*uoptp[i][m][2]+ cphip[1]*uopt[i][m][2]+
@@ -1707,15 +1707,15 @@ void PairAmoeba::polar_kspace()
 
   // account for dipole response terms in the TCG method
 
-  /* 
+  /*
   if (poltyp == TCG) {
 
     for (m = 0; m < tcgnab; m++) {
       for (i = 0; i < nlocal; i++) {
         for (j = 0; j < 3; j++) {
-          fuind[i][j] = a[0][j]*uad[i][m][0] + a[1][j]*uad[i][m][1] + 
+          fuind[i][j] = a[0][j]*uad[i][m][0] + a[1][j]*uad[i][m][1] +
             a[2][j]*uad[i][m][2];
-          fuinp[i][j] = a[0][j]*ubp[i][m][0] + a[1][j]*ubp[i][m][1] + 
+          fuinp[i][j] = a[0][j]*ubp[i][m][0] + a[1][j]*ubp[i][m][1] +
             a[2][j]*ubp[i][m][2];
         }
       }
@@ -1789,9 +1789,9 @@ void PairAmoeba::polar_kspace()
 
       for (i = 0; i < nlocal; i++) {
         for (j = 0; j < 3; j++) {
-          fuind[i][j] = a[0][j]*ubd[i][m][0] + a[1][j]*ubd[i][m][1] + 
+          fuind[i][j] = a[0][j]*ubd[i][m][0] + a[1][j]*ubd[i][m][1] +
             a[2][j]*ubd[i][m][2];
-          fuinp[i][j] = a[0][j]*uap[i][m][0] + a[1][j]*uap[i][m][1] + 
+          fuinp[i][j] = a[0][j]*uap[i][m][0] + a[1][j]*uap[i][m][1] +
             a[2][j]*uap[i][m][2];
         }
       }
@@ -1866,7 +1866,7 @@ void PairAmoeba::polar_kspace()
   */
 
   // assign permanent and induced multipoles to the PME grid
-  
+
   for (i = 0; i < nlocal; i++) {
     for (j = 1; j < 4; j++)
       cmp[i][j] += uinp[i][j-1];
@@ -1878,7 +1878,7 @@ void PairAmoeba::polar_kspace()
 
   // gridpre = my portion of 3d grid in brick decomp w/ ghost values
   // zeroed by zero()
-  
+
   double ***gridpre = (double ***) p_kspace->zero();
 
   // DEBUG
@@ -1887,11 +1887,11 @@ void PairAmoeba::polar_kspace()
   for (k = p_kspace->nzlo_out; k <= p_kspace->nzhi_out; k++) {
     for (j = p_kspace->nylo_out; j <= p_kspace->nyhi_out; j++) {
       for (i = p_kspace->nxlo_out; i <= p_kspace->nxhi_out; i++) {
-	psum += gridpre[k][j][i];
+        psum += gridpre[k][j][i];
       }
     }
   }
-  
+
   // map atoms to grid
 
   grid_mpole(fmp,gridpre);
@@ -1903,7 +1903,7 @@ void PairAmoeba::polar_kspace()
 
   // gridfft1 = copy of first FFT
   // NOTE: need to allocate this, when is it freed?
-  
+
   FFT_SCALAR *gridfft1;
   int nfft_owned = p_kspace->nfft_owned;
   memory->create(gridfft1,2*nfft_owned,"amoeba:gridfft1");
@@ -1922,7 +1922,7 @@ void PairAmoeba::polar_kspace()
 
   // gridpre = my portion of 3d grid in brick decomp w/ ghost values
   // zeroed by zero()
-  
+
   gridpre = (double ***) p_kspace->zero();
 
   // map atoms to grid
@@ -1931,40 +1931,40 @@ void PairAmoeba::polar_kspace()
 
   // pre-convolution operations including forward FFT
   // gridfft1/2 = my portions of complex 3d grid in FFT decomp as 1d vectors
-  
+
   double *gridfft2 = p_kspace->pre_convolution();
 
   // ---------------------
-  // convolution operation 
+  // convolution operation
   // ---------------------
 
   m = n = 0;
   for (k = nzlo; k <= nzhi; k++) {
     for (j = nylo; j <= nyhi; j++) {
       for (i = nxlo; i <= nxhi; i++) {
-	r1 = (i >= nhalf1) ? i-nfft1 : i;
-	r2 = (j >= nhalf2) ? j-nfft2 : j;
-	r3 = (k >= nhalf3) ? k-nfft3 : k;
-	h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
-	h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
-	h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
-	hsq = h1*h1 + h2*h2 + h3*h3;
-	term = -pterm * hsq;
-	expterm = 0.0;
-	if (term > -50.0 && hsq != 0.0) {
-	  denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
-	  expterm = exp(term) / denom;
-	  struc2 = gridfft1[n]*gridfft2[n] + gridfft1[n+1]*gridfft2[n+1];
-	  eterm = 0.5 * felec * expterm * struc2;
-	  vterm = (2.0/hsq) * (1.0-term) * eterm;
-	  vxx += h1*h1*vterm - eterm;
-	  vyy += h2*h2*vterm - eterm;
-	  vzz += h3*h3*vterm - eterm;
-	  vxy += h1*h2*vterm;
-	  vyz += h2*h3*vterm;
-	  vxz += h1*h3*vterm;
-	}
-	n += 2;
+        r1 = (i >= nhalf1) ? i-nfft1 : i;
+        r2 = (j >= nhalf2) ? j-nfft2 : j;
+        r3 = (k >= nhalf3) ? k-nfft3 : k;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        term = -pterm * hsq;
+        expterm = 0.0;
+        if (term > -50.0 && hsq != 0.0) {
+          denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+          expterm = exp(term) / denom;
+          struc2 = gridfft1[n]*gridfft2[n] + gridfft1[n+1]*gridfft2[n+1];
+          eterm = 0.5 * felec * expterm * struc2;
+          vterm = (2.0/hsq) * (1.0-term) * eterm;
+          vxx += h1*h1*vterm - eterm;
+          vyy += h2*h2*vterm - eterm;
+          vzz += h3*h3*vterm - eterm;
+          vxy += h1*h2*vterm;
+          vyz += h2*h3*vterm;
+          vxz += h1*h3*vterm;
+        }
+        n += 2;
       }
     }
   }
@@ -1972,23 +1972,23 @@ void PairAmoeba::polar_kspace()
   // assign only the induced dipoles to the PME grid
   // and perform the 3-D FFT forward transformation
   // NOTE: why is there no inverse FFT in this section?
-  
+
   if (poltyp == DIRECT || poltyp == TCG) {
 
     for (i = 0; i < nlocal; i++) {
-      for (j = 0; j < 10; j++) 
+      for (j = 0; j < 10; j++)
         cmp[i][j] = 0.0;
-      for (j = 1; j < 4; j++) 
+      for (j = 1; j < 4; j++)
         cmp[i][j] = uinp[i][j-1];
     }
 
     // convert Cartesian multipoles to fractional multipoles
-    
+
     cmp_to_fmp(cmp,fmp);
 
     // gridpre = my portion of 3d grid in brick decomp w/ ghost values
     // zeroed by zero()
-  
+
     double ***gridpre = (double ***) p_kspace->zero();
 
     // map atoms to grid
@@ -1997,19 +1997,19 @@ void PairAmoeba::polar_kspace()
 
     // pre-convolution operations including forward FFT
     // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
-  
+
     double *gridfft = p_kspace->pre_convolution();
 
     // gridfft1 = copy of first FFT
     // NOTE: do this same as above
-    
+
     int nfft_owned = p_kspace->nfft_owned;
     memcpy(gridfft1,gridfft,2*nfft_owned*sizeof(double));
 
     // assign ??? to the PME grid
 
     for (i = 0; i < nlocal; i++) {
-      for (j = 1; j < 4; j++) 
+      for (j = 1; j < 4; j++)
         cmp[i][j] = uind[i][j-1];
     }
 
@@ -2018,7 +2018,7 @@ void PairAmoeba::polar_kspace()
     cmp_to_fmp(cmp,fmp);
 
     // gridpre = my portion of 3d grid in brick decomp w/ ghost values
-    
+
     gridpre = (double ***) p_kspace->zero();
 
     // map atoms to grid
@@ -2031,37 +2031,37 @@ void PairAmoeba::polar_kspace()
     double *gridfft2 = p_kspace->pre_convolution();
 
     // ---------------------
-    // convolution operation 
+    // convolution operation
     // ---------------------
 
     m = n = 0;
     for (k = nzlo; k <= nzhi; k++) {
       for (j = nylo; j <= nyhi; j++) {
-	for (i = nxlo; i <= nxhi; i++) {
-	  r1 = (i >= nhalf1) ? i-nfft1 : i;
-	  r2 = (j >= nhalf2) ? j-nfft2 : j;
-	  r3 = (k >= nhalf3) ? k-nfft3 : k;
-	  h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
-	  h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
-	  h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
-	  hsq = h1*h1 + h2*h2 + h3*h3;
-	  term = -pterm * hsq;
-	  expterm = 0.0;
-	  if (term > -50.0 && hsq != 0.0) {
-	    denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
-	    expterm = exp(term) / denom;
-	    struc2 = gridfft1[n]*gridfft2[n] + gridfft1[n+1]*gridfft2[n+1];
-	    eterm = 0.5 * felec * expterm * struc2;
-	    vterm = (2.0/hsq) * (1.0-term) * eterm;
-	    vxx += h1*h1*vterm - eterm;
-	    vyy += h2*h2*vterm - eterm;
-	    vzz += h3*h3*vterm - eterm;
-	    vxy += h1*h2*vterm;
-	    vyz += h2*h3*vterm;
-	    vxz += h1*h3*vterm;
-	  }
-	  n += 2;
-	}
+        for (i = nxlo; i <= nxhi; i++) {
+          r1 = (i >= nhalf1) ? i-nfft1 : i;
+          r2 = (j >= nhalf2) ? j-nfft2 : j;
+          r3 = (k >= nhalf3) ? k-nfft3 : k;
+          h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+          h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+          h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+          hsq = h1*h1 + h2*h2 + h3*h3;
+          term = -pterm * hsq;
+          expterm = 0.0;
+          if (term > -50.0 && hsq != 0.0) {
+            denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+            expterm = exp(term) / denom;
+            struc2 = gridfft1[n]*gridfft2[n] + gridfft1[n+1]*gridfft2[n+1];
+            eterm = 0.5 * felec * expterm * struc2;
+            vterm = (2.0/hsq) * (1.0-term) * eterm;
+            vxx += h1*h1*vterm - eterm;
+            vyy += h2*h2*vterm - eterm;
+            vzz += h3*h3*vterm - eterm;
+            vxy += h1*h2*vterm;
+            vyz += h2*h3*vterm;
+            vxz += h1*h3*vterm;
+          }
+          n += 2;
+        }
       }
     }
   }
@@ -2109,7 +2109,7 @@ void PairAmoeba::polar_kspace()
       for (m = 1; m < ntot; m++) {
         k1 = m % nfft1;
         k2 = (m % nff) / nfft1;
-	k3 = m/nff;
+        k3 = m/nff;
         r1 = (k1 >= nf1) ? k1-nfft1 : k1;
         r2 = (k2 >= nf2) ? k2-nfft2 : k2;
         r3 = (k3 >= nf3) ? k3-nfft3 : k3;
@@ -2122,7 +2122,7 @@ void PairAmoeba::polar_kspace()
         if (term > -50.0 && hsq != 0.0) {
           denom = volterm*hsq*bsmod1[k1]*bsmod2[k2]*bsmod3[k3];
           expterm = exp(term) / denom;
-          struc2 = qgrid[k3][k2][k1][0]*qgrip[k3][k2][k1][0] + 
+          struc2 = qgrid[k3][k2][k1][0]*qgrip[k3][k2][k1][0] +
             qgrid[k3][k2][k1][1]*qgrip[k3][k2][k1][1];
           eterm = 0.5 * felec * expterm * struc2;
           vterm = (2.0/hsq) * (1.0-term) * eterm;
@@ -2172,11 +2172,11 @@ void PairAmoeba::polar_kspace()
 
       for (m = 1; m < ntot; m++) {
         k1 = m % nfft1;
-	k2 = (m % nff) / nfft1;
-	k3 = m/nff;
-	r1 = (k1 >= nf1) ? k1-nfft1 : k1;
-	r2 = (k2 >= nf2) ? k2-nfft2 : k2;
-	r3 = (k3 >= nf3) ? k3-nfft3 : k3;
+        k2 = (m % nff) / nfft1;
+        k3 = m/nff;
+        r1 = (k1 >= nf1) ? k1-nfft1 : k1;
+        r2 = (k2 >= nf2) ? k2-nfft2 : k2;
+        r3 = (k3 >= nf3) ? k3-nfft3 : k3;
         h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;
         h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
         h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
@@ -2186,7 +2186,7 @@ void PairAmoeba::polar_kspace()
         if (term > -50.0 && hsq != 0.0) {
           denom = volterm*hsq*bsmod1[k1]*bsmod2[k2]*bsmod3[k3];
           expterm = exp(term) / denom;
-          struc2 = qgrid[k3][k2][k1][0]*qgrip[k3][k2][k1][0] + 
+          struc2 = qgrid[k3][k2][k1][0]*qgrip[k3][k2][k1][0] +
             qgrid[k3][k2][k1][1]*qgrip[k3][k2][k1][1];
           eterm = 0.5 * felec * expterm * struc2;
           vterm = (2.0/hsq) * (1.0-term) * eterm;
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index e477941b5c..96e7b31312 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -115,7 +115,7 @@ void PairAmoeba::repulsion()
 
   // DEBUG
   //FILE *fp = fopen("lammps.dat","w");
-  
+
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     itype = amtype[i];
@@ -138,7 +138,7 @@ void PairAmoeba::repulsion()
     qiyy = rpole[i][8];
     qiyz = rpole[i][9];
     qizz = rpole[i][12];
-    
+
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_repel = special_repel[sbmask15(j)];
@@ -231,11 +231,11 @@ void PairAmoeba::repulsion()
       dkqirx = dkqiz*yr - dkqiy*zr;
       dkqiry = dkqix*zr - dkqiz*xr;
       dkqirz = dkqiy*xr - dkqix*yr;
-      dqikx = diy*qkz - diz*qky + dky*qiz - dkz*qiy - 
+      dqikx = diy*qkz - diz*qky + dky*qiz - dkz*qiy -
         2.0*(qixy*qkxz+qiyy*qkyz+qiyz*qkzz-qixz*qkxy-qiyz*qkyy-qizz*qkyz);
-      dqiky = diz*qkx - dix*qkz + dkz*qix - dkx*qiz - 
+      dqiky = diz*qkx - dix*qkz + dkz*qix - dkx*qiz -
         2.0*(qixz*qkxx+qiyz*qkxy+qizz*qkxz-qixx*qkxz-qixy*qkyz-qixz*qkzz);
-      dqikz = dix*qky - diy*qkx + dkx*qiy - dky*qix - 
+      dqikz = dix*qky - diy*qkx + dkx*qiy - dky*qix -
         2.0*(qixx*qkxy+qixy*qkyy+qixz*qkyz-qixy*qkxx-qiyy*qkxy-qiyz*qkxz);
 
       // get reciprocal distance terms for this interaction
@@ -258,7 +258,7 @@ void PairAmoeba::repulsion()
       term3 = vali*qkr + valk*qir - dir*dkr + 2.0*(dkqi-diqk+qiqk);
       term4 = dir*qkr - dkr*qir - 4.0*qik;
       term5 = qir*qkr;
-      eterm = term1*dmpik[0] + term2*dmpik[2] + 
+      eterm = term1*dmpik[0] + term2*dmpik[2] +
         term3*dmpik[4] + term4*dmpik[6] + term5*dmpik[8];
 
       // compute the Pauli repulsion energy for this interaction
@@ -268,7 +268,7 @@ void PairAmoeba::repulsion()
 
       // calculate intermediate terms for force and torque
 
-      de = term1*dmpik[2] + term2*dmpik[4] + term3*dmpik[6] + 
+      de = term1*dmpik[2] + term2*dmpik[4] + term3*dmpik[6] +
         term4*dmpik[8] + term5*dmpik[10];
       term1 = -valk*dmpik[2] + dkr*dmpik[4] - qkr*dmpik[6];
       term2 = vali*dmpik[2] + dir*dmpik[4] + qir*dmpik[6];
@@ -279,11 +279,11 @@ void PairAmoeba::repulsion()
 
       // compute the force components for this interaction
 
-      frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) + 
+      frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) +
         term4*qix + term5*qkx + term6*(qixk+qkxi);
-      frcy = de*yr + term1*diy + term2*dky + term3*(diqky-dkqiy) + 
+      frcy = de*yr + term1*diy + term2*dky + term3*(diqky-dkqiy) +
         term4*qiy + term5*qky + term6*(qiyk+qkyi);
-      frcz = de*zr + term1*diz + term2*dkz + term3*(diqkz-dkqiz) + 
+      frcz = de*zr + term1*diz + term2*dkz + term3*(diqkz-dkqiz) +
         term4*qiz + term5*qkz + term6*(qizk+qkzi);
       frcx = frcx*rr1 + eterm*rr3*xr;
       frcy = frcy*rr1 + eterm*rr3*yr;
@@ -293,18 +293,18 @@ void PairAmoeba::repulsion()
       frcz = sizik * frcz;
 
       // compute the torque components for this interaction
-      
-      ttri[0] = -dmpik[2]*dikx + term1*dirx + term3*(dqikx+dkqirx) - 
+
+      ttri[0] = -dmpik[2]*dikx + term1*dirx + term3*(dqikx+dkqirx) -
         term4*qirx - term6*(qikrx+qikx);
-      ttri[1] = -dmpik[2]*diky + term1*diry + term3*(dqiky+dkqiry) - 
+      ttri[1] = -dmpik[2]*diky + term1*diry + term3*(dqiky+dkqiry) -
         term4*qiry - term6*(qikry+qiky);
-      ttri[2] = -dmpik[2]*dikz + term1*dirz + term3*(dqikz+dkqirz) - 
+      ttri[2] = -dmpik[2]*dikz + term1*dirz + term3*(dqikz+dkqirz) -
         term4*qirz - term6*(qikrz+qikz);
-      ttrk[0] = dmpik[2]*dikx + term2*dkrx - term3*(dqikx+diqkrx) - 
+      ttrk[0] = dmpik[2]*dikx + term2*dkrx - term3*(dqikx+diqkrx) -
         term5*qkrx - term6*(qkirx-qikx);
-      ttrk[1] = dmpik[2]*diky + term2*dkry - term3*(dqiky+diqkry) - 
+      ttrk[1] = dmpik[2]*diky + term2*dkry - term3*(dqiky+diqkry) -
         term5*qkry - term6*(qkiry-qiky);
-      ttrk[2] = dmpik[2]*dikz + term2*dkrz - term3*(dqikz+diqkrz) - 
+      ttrk[2] = dmpik[2]*dikz + term2*dkrz - term3*(dqikz+diqkrz) -
         term5*qkrz - term6*(qkirz-qikz);
       ttri[0] = sizik * ttri[0] * rr1;
       ttri[1] = sizik * ttri[1] * rr1;
@@ -371,7 +371,7 @@ void PairAmoeba::repulsion()
       // energy = e
       // virial = 6-vec vir
       // NOTE: add tally function
-      
+
       if (evflag) {
       }
     }
@@ -379,7 +379,7 @@ void PairAmoeba::repulsion()
 
   // DEBUG
   //fclose(fp);
-  
+
   // reverse comm to sum torque from ghost atoms to owned atoms
 
   crstyle = TORQUE;
@@ -407,11 +407,11 @@ void PairAmoeba::repulsion()
     vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
     vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
     vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
-    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] + 
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
                  xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
-    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] + 
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
                  xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
-    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] + 
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
 
     virrepulse[0] += vxx;
@@ -423,7 +423,7 @@ void PairAmoeba::repulsion()
 
     // virial = 6-vec vir
     // NOTE: add tally function
-    
+
     if (evflag) {
     }
   }
@@ -440,7 +440,7 @@ void PairAmoeba::repulsion()
    150, 084104 (2019)
 ------------------------------------------------------------------------- */
 
-void PairAmoeba::damprep(double r, double r2, double rr1, double rr3, 
+void PairAmoeba::damprep(double r, double r2, double rr1, double rr3,
                          double rr5, double rr7, double rr9, double rr11,
                          int rorder, double dmpi, double dmpk, double *dmpik)
 {
@@ -519,46 +519,46 @@ void PairAmoeba::damprep(double r, double r2, double rr1, double rr3,
     tmp = 4.0 * dmpi2 * dmpk2 / term;
     s = (dampi-tmp)*expk + (dampk+tmp)*expi;
 
-    ds = (dmpi2*dmpk2*r2 - 4.0*dmpi2*dmpk22*r/term - 
-          4.0*dmpi2*dmpk2/term) * expk + 
+    ds = (dmpi2*dmpk2*r2 - 4.0*dmpi2*dmpk22*r/term -
+          4.0*dmpi2*dmpk2/term) * expk +
       (dmpi2*dmpk2*r2 + 4.0*dmpi22*dmpk2*r/term + 4.0*dmpi2*dmpk2/term) * expi;
-    d2s = (dmpi2*dmpk2*r2/3.0 + dmpi2*dmpk22*r3/3.0 - 
-           (4.0/3.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term - 
-           4.0*dmpi2*dmpk2/term) * expk + 
-      (dmpi2*dmpk2*r2/3.0 + dmpi22*dmpk2*r3/3.0 + 
-       (4.0/3.0)*dmpi23*dmpk2*r2/term + 4.0*dmpi22*dmpk2*r/term + 
+    d2s = (dmpi2*dmpk2*r2/3.0 + dmpi2*dmpk22*r3/3.0 -
+           (4.0/3.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term -
+           4.0*dmpi2*dmpk2/term) * expk +
+      (dmpi2*dmpk2*r2/3.0 + dmpi22*dmpk2*r3/3.0 +
+       (4.0/3.0)*dmpi23*dmpk2*r2/term + 4.0*dmpi22*dmpk2*r/term +
        4.0*dmpi2*dmpk2/term) * expi;
-    d3s = (dmpi2*dmpk23*r4/15.0 + dmpi2*dmpk22*r3/5.0 + dmpi2*dmpk2*r2/5.0 - 
-           (4.0/15.0)*dmpi2*dmpk24*r3/term - (8.0/5.0)*dmpi2*dmpk23*r2/term - 
-           4.0*dmpi2*dmpk22*r/term - 4.0/term*dmpi2*dmpk2) * expk + 
-      (dmpi23*dmpk2*r4/15.0 + dmpi22*dmpk2*r3/5.0 + dmpi2*dmpk2*r2/5.0 + 
-       (4.0/15.0)*dmpi24*dmpk2*r3/term + (8.0/5.0)*dmpi23*dmpk2*r2/term + 
+    d3s = (dmpi2*dmpk23*r4/15.0 + dmpi2*dmpk22*r3/5.0 + dmpi2*dmpk2*r2/5.0 -
+           (4.0/15.0)*dmpi2*dmpk24*r3/term - (8.0/5.0)*dmpi2*dmpk23*r2/term -
+           4.0*dmpi2*dmpk22*r/term - 4.0/term*dmpi2*dmpk2) * expk +
+      (dmpi23*dmpk2*r4/15.0 + dmpi22*dmpk2*r3/5.0 + dmpi2*dmpk2*r2/5.0 +
+       (4.0/15.0)*dmpi24*dmpk2*r3/term + (8.0/5.0)*dmpi23*dmpk2*r2/term +
        4.0*dmpi22*dmpk2*r/term + 4.0/term*dmpi2*dmpk2) * expi;
-    d4s = (dmpi2*dmpk24*r5/105.0 + (2.0/35.0)*dmpi2*dmpk23*r4 + 
-           dmpi2*dmpk22*r3/7.0 + dmpi2*dmpk2*r2/7.0 - 
-           (4.0/105.0)*dmpi2*dmpk25*r4/term - (8.0/21.0)*dmpi2*dmpk24*r3/term - 
-           (12.0/7.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term - 
-           4.0*dmpi2*dmpk2/term) * expk + 
-      (dmpi24*dmpk2*r5/105.0 + (2.0/35.0)*dmpi23*dmpk2*r4 + 
-       dmpi22*dmpk2*r3/7.0 + dmpi2*dmpk2*r2/7.0 + 
-       (4.0/105.0)*dmpi25*dmpk2*r4/term + (8.0/21.0)*dmpi24*dmpk2*r3/term + 
-       (12.0/7.0)*dmpi23*dmpk2*r2/term + 4.0*dmpi22*dmpk2*r/term + 
+    d4s = (dmpi2*dmpk24*r5/105.0 + (2.0/35.0)*dmpi2*dmpk23*r4 +
+           dmpi2*dmpk22*r3/7.0 + dmpi2*dmpk2*r2/7.0 -
+           (4.0/105.0)*dmpi2*dmpk25*r4/term - (8.0/21.0)*dmpi2*dmpk24*r3/term -
+           (12.0/7.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term -
+           4.0*dmpi2*dmpk2/term) * expk +
+      (dmpi24*dmpk2*r5/105.0 + (2.0/35.0)*dmpi23*dmpk2*r4 +
+       dmpi22*dmpk2*r3/7.0 + dmpi2*dmpk2*r2/7.0 +
+       (4.0/105.0)*dmpi25*dmpk2*r4/term + (8.0/21.0)*dmpi24*dmpk2*r3/term +
+       (12.0/7.0)*dmpi23*dmpk2*r2/term + 4.0*dmpi22*dmpk2*r/term +
        4.0*dmpi2*dmpk2/term) * expi;
-    
+
     if (rorder >= 11) {
       r6 = r5 * r;
       dmpi26 = dmpi25 * dmpi2;
       dmpk26 = dmpk25 * dmpk2;
-      d5s = (dmpi2*dmpk25*r6/945.0 + (2.0/189.0)*dmpi2*dmpk24*r5 + 
-             dmpi2*dmpk23*r4/21.0 + dmpi2*dmpk22*r3/9.0 + dmpi2*dmpk2*r2/9.0 - 
-             (4.0/945.0)*dmpi2*dmpk26*r5/term - 
-             (4.0/63.0)*dmpi2*dmpk25*r4/term - (4.0/9.0)*dmpi2*dmpk24*r3/term - 
-             (16.0/9.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term - 
-             4.0*dmpi2*dmpk2/term) * expk + 
-        (dmpi25*dmpk2*r6/945.0 + (2.0/189.0)*dmpi24*dmpk2*r5 + 
-         dmpi23*dmpk2*r4/21.0 + dmpi22*dmpk2*r3/9.0 + dmpi2*dmpk2*r2/9.0 + 
-         (4.0/945.0)*dmpi26*dmpk2*r5/term + (4.0/63.0)*dmpi25*dmpk2*r4/term + 
-         (4.0/9.0)*dmpi24*dmpk2*r3/term + (16.0/9.0)*dmpi23*dmpk2*r2/term + 
+      d5s = (dmpi2*dmpk25*r6/945.0 + (2.0/189.0)*dmpi2*dmpk24*r5 +
+             dmpi2*dmpk23*r4/21.0 + dmpi2*dmpk22*r3/9.0 + dmpi2*dmpk2*r2/9.0 -
+             (4.0/945.0)*dmpi2*dmpk26*r5/term -
+             (4.0/63.0)*dmpi2*dmpk25*r4/term - (4.0/9.0)*dmpi2*dmpk24*r3/term -
+             (16.0/9.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term -
+             4.0*dmpi2*dmpk2/term) * expk +
+        (dmpi25*dmpk2*r6/945.0 + (2.0/189.0)*dmpi24*dmpk2*r5 +
+         dmpi23*dmpk2*r4/21.0 + dmpi22*dmpk2*r3/9.0 + dmpi2*dmpk2*r2/9.0 +
+         (4.0/945.0)*dmpi26*dmpk2*r5/term + (4.0/63.0)*dmpi25*dmpk2*r4/term +
+         (4.0/9.0)*dmpi24*dmpk2*r3/term + (16.0/9.0)*dmpi23*dmpk2*r2/term +
          4.0*dmpi22*dmpk2*r/term + 4.0*dmpi2*dmpk2/term) * expi;
     }
   }
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 42a9fb7f1f..1b9ce9e8ce 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -111,49 +111,49 @@ void PairAmoeba::kmpole()
       ztype = zpole[itype][iframe];
       for (j12 = 0; j12 < nspecial[i][0]; j12++) {
         jneigh = bondneigh[j12];
-	j = atom->map(jneigh);
-	if (j < 0) 
+        j = atom->map(jneigh);
+        if (j < 0)
           error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
-	jtype = amtype[j];
-	if (jtype == ztype) {
-	  for (k12 = 0; k12 < nspecial[i][0]; k12++) {
-	    if (k12 == j12) continue;
+        jtype = amtype[j];
+        if (jtype == ztype) {
+          for (k12 = 0; k12 < nspecial[i][0]; k12++) {
+            if (k12 == j12) continue;
             kneigh = bondneigh[k12];
-	    k = atom->map(kneigh);
-	    if (k < 0) 
+            k = atom->map(kneigh);
+            if (k < 0)
               error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
-	    ktype = amtype[k];
-	    if (ktype == xtype) {
-	      if (ytype == 0 && !flag) {
-		flag = 1;
-		zaxis[i] = jneigh;
-		xaxis[i] = kneigh;
-		yaxis[i] = 0;
-		polaxe[i] = mpaxis[itype][iframe];
-		for (j = 0; j < 13; j++)
-		  pole[i][j] = fpole[itype][iframe][j];
-	      } else {
-		for (m12 = 0; m12 < nspecial[i][0]; m12++) {
-		  if (m12 == j12 || m12 == k12) continue;
+            ktype = amtype[k];
+            if (ktype == xtype) {
+              if (ytype == 0 && !flag) {
+                flag = 1;
+                zaxis[i] = jneigh;
+                xaxis[i] = kneigh;
+                yaxis[i] = 0;
+                polaxe[i] = mpaxis[itype][iframe];
+                for (j = 0; j < 13; j++)
+                  pole[i][j] = fpole[itype][iframe][j];
+              } else {
+                for (m12 = 0; m12 < nspecial[i][0]; m12++) {
+                  if (m12 == j12 || m12 == k12) continue;
                   mneigh = bondneigh[m12];
-		  m = atom->map(mneigh);
-		  if (m < 0)
-		    error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
-		  mtype = amtype[m];
-		  if (mtype == ytype && !flag) {
-		    flag = 1;
-		    zaxis[i] = jneigh;
-		    xaxis[i] = kneigh;
-		    yaxis[i] = mneigh;
-		    polaxe[i] = mpaxis[itype][iframe];
-		    for (j = 0; j < 13; j++)
-		      pole[i][j] = fpole[itype][iframe][j];
-		  }
-		}
-	      }
-	    }
-	  }
-	}
+                  m = atom->map(mneigh);
+                  if (m < 0)
+                    error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+                  mtype = amtype[m];
+                  if (mtype == ytype && !flag) {
+                    flag = 1;
+                    zaxis[i] = jneigh;
+                    xaxis[i] = kneigh;
+                    yaxis[i] = mneigh;
+                    polaxe[i] = mpaxis[itype][iframe];
+                    for (j = 0; j < 13; j++)
+                      pole[i][j] = fpole[itype][iframe][j];
+                  }
+                }
+              }
+            }
+          }
+        }
       }
     }
 
@@ -167,55 +167,55 @@ void PairAmoeba::kmpole()
       ztype = zpole[itype][iframe];
       for (j12 = 0; j12 < nspecial[i][0]; j12++) {
         jneigh = bondneigh[j12];
-	j = atom->map(jneigh);
-	if (j < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
-	jtype = amtype[j];
-	if (jtype == ztype) {
-	  for (k13 = nspecial[i][0]; k13 < nspecial[i][1]; k13++) {
+        j = atom->map(jneigh);
+        if (j < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+        jtype = amtype[j];
+        if (jtype == ztype) {
+          for (k13 = nspecial[i][0]; k13 < nspecial[i][1]; k13++) {
             kneigh = angleneigh[k13];
-	    k = atom->map(kneigh);
-	    if (k < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
-	    ktype = amtype[k];
-	    path = false;
-	    for (m12 = 0; m12 < nspecial[k][0]; m12++)
-	      if (special[k][m12] == jneigh) path = true;
-	    if (!path) continue;
-	    
-	    if (ktype == xtype) {
-	      if (ytype == 0 && !flag) {
-		flag = 1;
-		zaxis[i] = jneigh;
-		xaxis[i] = kneigh;
-		yaxis[i] = 0;
-		polaxe[i] = mpaxis[itype][iframe];
-		for (j = 0; j < 13; j++)
-		  pole[i][j] = fpole[itype][iframe][j];
-	      } else {
-		for (m13 = nspecial[i][0]; m13 < nspecial[i][1]; m13++) {
-		  if (m13 == k13) continue;
+            k = atom->map(kneigh);
+            if (k < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+            ktype = amtype[k];
+            path = false;
+            for (m12 = 0; m12 < nspecial[k][0]; m12++)
+              if (special[k][m12] == jneigh) path = true;
+            if (!path) continue;
+
+            if (ktype == xtype) {
+              if (ytype == 0 && !flag) {
+                flag = 1;
+                zaxis[i] = jneigh;
+                xaxis[i] = kneigh;
+                yaxis[i] = 0;
+                polaxe[i] = mpaxis[itype][iframe];
+                for (j = 0; j < 13; j++)
+                  pole[i][j] = fpole[itype][iframe][j];
+              } else {
+                for (m13 = nspecial[i][0]; m13 < nspecial[i][1]; m13++) {
+                  if (m13 == k13) continue;
                   mneigh = angleneigh[m13];
-		  m = atom->map(mneigh);
-		  if (m < 0)
-		    error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
-		  mtype = amtype[m];
-		  path = false;
-		  for (m12 = 0; m12 < nspecial[m][0]; m12++)
-		    if (special[m][m12] == jneigh) path = true;
-		  if (!path) continue;
-		  if (mtype == ytype && !flag) {
-		    flag = 1;
-		    zaxis[i] = jneigh;
-		    xaxis[i] = kneigh;
-		    yaxis[i] = mneigh;
-		    polaxe[i] = mpaxis[itype][iframe];
-		    for (j = 0; j < 13; j++)
-		      pole[i][j] = fpole[itype][iframe][j];
-		  }
-		}
-	      }
-	    }
-	  }
-	}
+                  m = atom->map(mneigh);
+                  if (m < 0)
+                    error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+                  mtype = amtype[m];
+                  path = false;
+                  for (m12 = 0; m12 < nspecial[m][0]; m12++)
+                    if (special[m][m12] == jneigh) path = true;
+                  if (!path) continue;
+                  if (mtype == ytype && !flag) {
+                    flag = 1;
+                    zaxis[i] = jneigh;
+                    xaxis[i] = kneigh;
+                    yaxis[i] = mneigh;
+                    polaxe[i] = mpaxis[itype][iframe];
+                    for (j = 0; j < 13; j++)
+                      pole[i][j] = fpole[itype][iframe][j];
+                  }
+                }
+              }
+            }
+          }
+        }
       }
     }
 
@@ -229,19 +229,19 @@ void PairAmoeba::kmpole()
       ztype = zpole[itype][iframe];
       for (j12 = 0; j12 < nspecial[i][0]; j12++) {
         jneigh = bondneigh[j12];
-	j = atom->map(jneigh);
-	if (j < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
-	jtype = amtype[j];
-	if (jtype == ztype) {
-	  if (xtype == 0 && !flag) {
-	    flag = 1;
-	    zaxis[i] = jtype;
-	    xaxis[i] = yaxis[i] = 0;
-	    polaxe[i] = mpaxis[itype][iframe];
-	    for (j = 0; j < 13; j++)
-	      pole[i][j] = fpole[itype][iframe][j];
-	  }
-	}
+        j = atom->map(jneigh);
+        if (j < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+        jtype = amtype[j];
+        if (jtype == ztype) {
+          if (xtype == 0 && !flag) {
+            flag = 1;
+            zaxis[i] = jtype;
+            xaxis[i] = yaxis[i] = 0;
+            polaxe[i] = mpaxis[itype][iframe];
+            for (j = 0; j < 13; j++)
+              pole[i][j] = fpole[itype][iframe][j];
+          }
+        }
       }
     }
 
@@ -254,11 +254,11 @@ void PairAmoeba::kmpole()
       ytype = ypole[itype][iframe];
       ztype = zpole[itype][iframe];
       if (ztype == 0 && !flag) {
-	flag = 1;
-	zaxis[i] = xaxis[i] = yaxis[i] = 0;
-	polaxe[i] = mpaxis[itype][iframe];
-	for (j = 0; j < 13; j++)
-	  pole[i][j] = fpole[itype][iframe][j];
+        flag = 1;
+        zaxis[i] = xaxis[i] = yaxis[i] = 0;
+        polaxe[i] = mpaxis[itype][iframe];
+        for (j = 0; j < 13; j++)
+          pole[i][j] = fpole[itype][iframe][j];
       }
     }
 
@@ -647,7 +647,7 @@ void PairAmoeba::add_onefive_neighbors()
     list15 = special15[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
-    
+
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       which = j >> SBBITS & 3;
@@ -655,12 +655,12 @@ void PairAmoeba::add_onefive_neighbors()
       jtag = tag[j];
 
       if (!which) {
-	for (k = 0; k < n15; k++) {
-	  if (list15[k] == jtag) {
-	    which = 4;
-	    break;
-	  }
-	}
+        for (k = 0; k < n15; k++) {
+          if (list15[k] == jtag) {
+            which = 4;
+            break;
+          }
+        }
       }
 
       if (which) jlist[jj] = j ^ (which << SBBITS15);
@@ -792,7 +792,7 @@ void PairAmoeba::find_multipole_neighbors()
    f = force vector for local atoms, multiple atoms will be updated
 ------------------------------------------------------------------------- */
 
-void PairAmoeba::torque2force(int i, double *trq, 
+void PairAmoeba::torque2force(int i, double *trq,
                               double *frcx, double *frcy, double *frcz,
                               double **f)
 {
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index fb59ecb39d..98ee1953da 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -33,7 +33,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-AngleAmoeba::AngleAmoeba(LAMMPS *lmp) : Angle(lmp) 
+AngleAmoeba::AngleAmoeba(LAMMPS *lmp) : Angle(lmp)
 {
   pflag = nullptr;
   ubflag = nullptr;
@@ -122,11 +122,11 @@ void AngleAmoeba::compute(int eflag, int vflag)
         tinker_angle(i1,i2,i3,type,eflag);
 
       // bondangle = bond-stretch cross term in Tinker
-      
+
       if (ba_k1[type] != 0.0)
         tinker_bondangle(i1,i2,i3,type,eflag);
     }
-    
+
     // Urey-Bradley H-H bond term within water molecules
 
     if (enable_urey) {
@@ -162,7 +162,7 @@ void AngleAmoeba::tinker_angle(int i1, int i2, int i3, int type, int eflag)
   r1 = sqrt(rsq1);
 
   // 2nd bond
-  
+
   delx2 = x[i3][0] - x[i2][0];
   dely2 = x[i3][1] - x[i2][1];
   delz2 = x[i3][2] - x[i2][2];
@@ -171,7 +171,7 @@ void AngleAmoeba::tinker_angle(int i1, int i2, int i3, int type, int eflag)
   r2 = sqrt(rsq2);
 
   // angle (cos and sin)
-  
+
   c = delx1*delx2 + dely1*dely2 + delz1*delz2;
   c /= r1*r2;
 
@@ -181,7 +181,7 @@ void AngleAmoeba::tinker_angle(int i1, int i2, int i3, int type, int eflag)
   s = sqrt(1.0 - c*c);
   if (s < SMALL) s = SMALL;
   s = 1.0/s;
-  
+
   // force & energy for angle term
 
   dtheta = acos(c) - theta0[type];
@@ -198,17 +198,17 @@ void AngleAmoeba::tinker_angle(int i1, int i2, int i3, int type, int eflag)
   a11 = a*c / rsq1;
   a12 = -a / (r1*r2);
   a22 = a*c / rsq2;
-  
+
   f1[0] = a11*delx1 + a12*delx2;
   f1[1] = a11*dely1 + a12*dely2;
   f1[2] = a11*delz1 + a12*delz2;
-  
+
   f3[0] = a22*delx2 + a12*delx1;
   f3[1] = a22*dely2 + a12*dely1;
   f3[2] = a22*delz2 + a12*delz1;
 
   eangle = 0.0;
-  if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
+  if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 +
                k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
 
   // apply force to each of 3 atoms
@@ -261,7 +261,7 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
   int newton_bond = force->newton_bond;
 
   // i4 = index of third atom that i2 is bonded to
-  
+
   i1tag = atom->tag[i1];
   i3tag = atom->tag[i3];
 
@@ -329,7 +329,7 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
   cosine = MIN(1.0,MAX(-1.0,cosine));
 
   // force & energy for angle term
-  
+
   dtheta = acos(cosine) - theta0[type];
   dtheta2 = dtheta*dtheta;
   dtheta3 = dtheta2*dtheta;
@@ -341,7 +341,7 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
     4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
 
   eangle = 0.0;
-  if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + 
+  if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 +
                k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
 
   // chain rule terms for first derivative components
@@ -445,7 +445,7 @@ void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
   r1 = sqrt(rsq1);
 
   // 2nd bond
-  
+
   delx2 = x[i3][0] - x[i2][0];
   dely2 = x[i3][1] - x[i2][1];
   delz2 = x[i3][2] - x[i2][2];
@@ -454,7 +454,7 @@ void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
   r2 = sqrt(rsq2);
 
   // angle (cos and sin)
-  
+
   c = delx1*delx2 + dely1*dely2 + delz1*delz2;
   c /= r1*r2;
 
@@ -503,7 +503,7 @@ void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
   f1[0] = -(vx11 + b1*delx1 + vx12);
   f1[1] = -(vy11 + b1*dely1 + vy12);
   f1[2] = -(vz11 + b1*delz1 + vz12);
-  
+
   f3[0] = -(vx21 + b2*delx2 + vx22);
   f3[1] = -(vy21 + b2*dely2 + vy22);
   f3[2] = -(vz21 + b2*delz2 + vz22);
@@ -558,7 +558,7 @@ void AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag)
   rk = ub_k[type] * dr;
 
   // force & energy
-  
+
   if (r > 0.0) fbond = -2.0*rk/r;
   else fbond = 0.0;
 
@@ -610,7 +610,7 @@ void AngleAmoeba::allocate()
   memory->create(setflag_ba,n+1,"angle:setflag_ba");
   memory->create(setflag_ub,n+1,"angle:setflag_ub");
 
-  for (int i = 1; i <= n; i++) 
+  for (int i = 1; i <= n; i++)
     setflag[i] = setflag_a[i] = setflag_ba[i] = setflag_ub[i] = 0;
 }
 
@@ -627,7 +627,7 @@ void AngleAmoeba::coeff(int narg, char **arg)
   utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error);
 
   int count = 0;
-  
+
   if (strcmp(arg[1],"ba") == 0) {
     if (narg != 6) error->all(FLERR,"Incorrect args for angle coefficients");
 
@@ -658,7 +658,7 @@ void AngleAmoeba::coeff(int narg, char **arg)
       count++;
     }
 
-  } else { 
+  } else {
     if (narg != 9) error->all(FLERR,"Incorrect args for angle coefficients");
 
     int pflag_one = utils::inumeric(FLERR,arg[1],false,lmp);
@@ -671,7 +671,7 @@ void AngleAmoeba::coeff(int narg, char **arg)
     double k6_one = utils::numeric(FLERR,arg[8],false,lmp);
 
     // convert theta0 from degrees to radians
-  
+
     for (int i = ilo; i <= ihi; i++) {
       pflag[i] = pflag_one;
       ubflag[i] = ubflag_one;
@@ -689,7 +689,7 @@ void AngleAmoeba::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
 
   for (int i = ilo; i <= ihi; i++)
-    if (setflag_a[i] == 1 && setflag_ba[i] == 1 && setflag_ub[i]) 
+    if (setflag_a[i] == 1 && setflag_ba[i] == 1 && setflag_ub[i])
       setflag[i] = 1;
 }
 
diff --git a/src/AMOEBA/atom_vec_amoeba.cpp b/src/AMOEBA/atom_vec_amoeba.cpp
index 3bb77ac214..38c1629d32 100644
--- a/src/AMOEBA/atom_vec_amoeba.cpp
+++ b/src/AMOEBA/atom_vec_amoeba.cpp
@@ -26,7 +26,7 @@ AtomVecAmoeba::AtomVecAmoeba(LAMMPS *lmp) : AtomVec(lmp)
 
   atom->molecule_flag = atom->q_flag = 1;
   atom->nspecial15_flag = 1;
-  
+
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
   // order of fields in a string does not matter
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 28524df994..55841a4f5b 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -256,7 +256,7 @@ void FixAmoebaBiTorsion::pre_neighbor()
 
   if (max_bitorsion_list == 0) {
     if (nprocs == 1) max_bitorsion_list = nbitorsions;
-    else max_bitorsion_list = 
+    else max_bitorsion_list =
            static_cast<int> (LB_FACTOR*nbitorsions/nprocs);
     memory->create(bitorsion_list,max_bitorsion_list,6,
                    "bitorsion:bitorsion_list");
@@ -559,7 +559,7 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     dedxu = -dedang1 * (yu*zcb - ycb*zu) / (ru2*rcb);
     dedyu = -dedang1 * (zu*xcb - zcb*xu) / (ru2*rcb);
     dedzu = -dedang1 * (xu*ycb - xcb*yu) / (ru2*rcb);
-    
+
     // compute first derivative components for first angle
 
     dedxia = zcb*dedyt - ycb*dedzt;
@@ -576,18 +576,18 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     dedzid = ycb*dedxu - xcb*dedyu;
 
     // chain rule terms for second angle derivative components
-    
+
     xec = xie - xic;
     yec = yie - yic;
     zec = zie - zic;
-    
+
     dedxu2 = dedang2 * (yu*zdc - ydc*zu) / (ru2*rdc);
     dedyu2 = dedang2 * (zu*xdc - zdc*xu) / (ru2*rdc);
     dedzu2 = dedang2 * (xu*ydc - xdc*yu) / (ru2*rdc);
     dedxv2 = -dedang2 * (yv*zdc - ydc*zv) / (rv2*rdc);
     dedyv2 = -dedang2 * (zv*xdc - zdc*xv) / (rv2*rdc);
     dedzv2 = -dedang2 * (xv*ydc - xdc*yv) / (rv2*rdc);
-      
+
     // compute first derivative components for second angle
 
     dedxib2 = zdc*dedyu2 - ydc*dedzu2;
@@ -662,14 +662,14 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       vyy2 = ydc*(dedyid2+dedyie2) - ycb*dedyib2 + yed*dedyie2;
       vzy2 = zdc*(dedyid2+dedyie2) - zcb*dedyib2 + zed*dedyie2;
       vzz2 = zdc*(dedzid2+dedzie2) - zcb*dedzib2 + zed*dedzie2;
-    
+
       v[0] += vxx + vxx2;
       v[1] += vyy + vyy2;
       v[2] += vzz + vzz2;
       v[3] += vyx + vyx2;
       v[4] += vzx + vzx2;
       v[5] += vzy + vzy2;
-      
+
       ev_tally(nlist,list,5.0,e,v);
     }
   }
@@ -735,7 +735,7 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
     eof = fgets(line,MAXLINE,fp);
     eof = fgets(line,MAXLINE,fp);
     eof = fgets(line,MAXLINE,fp);
-    if (eof == nullptr) 
+    if (eof == nullptr)
       error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
 
     sscanf(line,"%d",&nbitypes);
@@ -762,7 +762,7 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
     if (me == 0) {
       eof = fgets(line,MAXLINE,fp);
       eof = fgets(line,MAXLINE,fp);
-      if (eof == nullptr) 
+      if (eof == nullptr)
         error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
       sscanf(line,"%d %d %d",&tmp,&nx,&ny);
     }
@@ -782,7 +782,7 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
       for (int iy = 0; iy < ny; iy++) {
         for (int ix = 0; ix < nx; ix++) {
           eof = fgets(line,MAXLINE,fp);
-          if (eof == nullptr) 
+          if (eof == nullptr)
             error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
           sscanf(line,"%lg %lg %lg",&xgrid,&ygrid,&value);
           if (iy == 0) ttx[itype][ix] = xgrid;
@@ -857,7 +857,7 @@ void FixAmoebaBiTorsion::create_splines()
     // cyclic = 1 if angle range is -180.0 to 180.0 in both dims
     // error if cyclic and x,y pairs of edges of 2d array values do not match
     // equality comparisons are within eps
-    
+
     int cyclic = 1;
     double eps = 1.0e-6;
 
@@ -876,19 +876,19 @@ void FixAmoebaBiTorsion::create_splines()
 
     // spline fit of derivatives about 1st torsion
 
-    for (int i = 0; i < nx; i++) 
+    for (int i = 0; i < nx; i++)
       tmp1[i] = ttx[itype][i];
 
     for (int j = 0; j < ny; j++) {
-      for (int i = 0; i < nx; i++) 
+      for (int i = 0; i < nx; i++)
         tmp2[i] = tbf[itype][j*nx+i];
 
-      if (cyclic) 
+      if (cyclic)
         cspline(nx-1,tmp1,tmp2,bs,cs,ds,tmp3,tmp4,tmp5,tmp6,tmp7);
-      else 
+      else
         nspline(nx-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
 
-      for (int i = 0; i < nx; i++) 
+      for (int i = 0; i < nx; i++)
         tbx[itype][j*nx+i] = bs[i];
     }
 
@@ -901,9 +901,9 @@ void FixAmoebaBiTorsion::create_splines()
       for (int j = 0; j < ny; j++)
         tmp2[j] = tbf[itype][j*nx+i];
 
-      if (cyclic) 
+      if (cyclic)
         cspline(ny-1,tmp1,tmp2,bs,cs,ds,tmp3,tmp4,tmp5,tmp6,tmp7);
-      else 
+      else
         nspline(ny-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
 
       for (int j = 0; j < ny; j++)
@@ -919,12 +919,12 @@ void FixAmoebaBiTorsion::create_splines()
       for (int j = 0; j < ny; j++)
         tmp2[j] = tbx[itype][j*nx+i];
 
-      if (cyclic) 
+      if (cyclic)
         cspline(ny-1,tmp1,tmp2,bs,cs,ds,tmp3,tmp4,tmp5,tmp6,tmp7);
-      else 
+      else
         nspline(ny-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
 
-      for (int j = 0; j < ny; j++) 
+      for (int j = 0; j < ny; j++)
         tbxy[itype][j*nx+i] = bs[j];
     }
   }
@@ -953,9 +953,9 @@ void FixAmoebaBiTorsion::create_splines()
    rest of args are outputs
 ------------------------------------------------------------------------- */
 
-void FixAmoebaBiTorsion::nspline(int n, double *x0, double *y0, 
+void FixAmoebaBiTorsion::nspline(int n, double *x0, double *y0,
                                  double *s1, double *s2,
-                                 double *h, double *g, double *dy, 
+                                 double *h, double *g, double *dy,
                                  double *dla, double *dmu)
 {
   int i;
@@ -982,7 +982,7 @@ void FixAmoebaBiTorsion::nspline(int n, double *x0, double *y0,
   }
 
   // set the initial value via natural boundary condition
-  
+
   dla[n] = 1.0;
   dla[0] = 0.0;
   dmu[n] = 0.0;
@@ -1024,9 +1024,9 @@ void FixAmoebaBiTorsion::nspline(int n, double *x0, double *y0,
    rest of args are outputs
 ------------------------------------------------------------------------- */
 
-void FixAmoebaBiTorsion::cspline(int n, double *xn, double *fn, 
+void FixAmoebaBiTorsion::cspline(int n, double *xn, double *fn,
                                  double *b, double *c, double *d,
-                                 double *h, double *du, double *dm, 
+                                 double *h, double *du, double *dm,
                                  double *rc, double *rs)
 {
   int i;
@@ -1038,7 +1038,7 @@ void FixAmoebaBiTorsion::cspline(int n, double *xn, double *fn,
 
   // get auxiliary variables and matrix elements on first call
 
-  for (i = 0; i < n; i++) 
+  for (i = 0; i < n; i++)
     h[i] = xn[i+1] - xn[i];
   h[n] = h[0];
 
@@ -1083,7 +1083,7 @@ void FixAmoebaBiTorsion::cspline(int n, double *xn, double *fn,
    du,cr,rs,x,iflag are outputs
 ------------------------------------------------------------------------- */
 
-void FixAmoebaBiTorsion::cytsy(int n, double *dm, double *du, 
+void FixAmoebaBiTorsion::cytsy(int n, double *dm, double *du,
                                double *cr, double *rs, double *x, int &iflag)
 {
   iflag = -2;
@@ -1103,14 +1103,14 @@ void FixAmoebaBiTorsion::cytsy(int n, double *dm, double *du,
    du,cr,iflag are outputs
 ------------------------------------------------------------------------- */
 
-void FixAmoebaBiTorsion::cytsyp(int n, double *dm, double *du, 
+void FixAmoebaBiTorsion::cytsyp(int n, double *dm, double *du,
                                 double *cr, int &iflag)
 {
   int i;
   double temp1,temp2;
 
   // set error bound and test for condition n greater than 2
-  
+
   double eps = 1.0e-8;
 
   iflag = -2;
@@ -1135,7 +1135,7 @@ void FixAmoebaBiTorsion::cytsyp(int n, double *dm, double *du,
     return;
   }
 
-  // factoring a while checking for a positive definite and 
+  // factoring a while checking for a positive definite and
   //   strong nonsingular matrix a
 
   temp1 = du[1];
@@ -1177,7 +1177,7 @@ void FixAmoebaBiTorsion::cytsyp(int n, double *dm, double *du,
   dm[n] = dm[n] - dm[n-1]*du[n-1]*du[n-1];
   temp1 = 0.0;
 
-  for (i = 1; i < n-1; i++) 
+  for (i = 1; i < n-1; i++)
     temp1 += dm[i]*cr[i]*cr[i];
 
   dm[n] = dm[n] - temp1;
@@ -1201,7 +1201,7 @@ void FixAmoebaBiTorsion::cytsyp(int n, double *dm, double *du,
    rs,x are outputs
 ------------------------------------------------------------------------- */
 
-void FixAmoebaBiTorsion::cytsys(int n, double *dm, double *du, 
+void FixAmoebaBiTorsion::cytsys(int n, double *dm, double *du,
                                 double *cr, double *rs, double *x)
 {
   int i;
@@ -1233,7 +1233,7 @@ void FixAmoebaBiTorsion::cytsys(int n, double *dm, double *du,
 /* ----------------------------------------------------------------------
 ------------------------------------------------------------------------- */
 
-void FixAmoebaBiTorsion::chkttor(int ib, int ic, int id, 
+void FixAmoebaBiTorsion::chkttor(int ib, int ic, int id,
                                  double &sign, double &value1, double &value2)
 {
 }
@@ -1245,10 +1245,10 @@ void FixAmoebaBiTorsion::chkttor(int ib, int ic, int id,
    output = ansy,ansy1,ansy2
 ------------------------------------------------------------------------- */
 
-void FixAmoebaBiTorsion::bcuint1(double *y, double *y1, 
+void FixAmoebaBiTorsion::bcuint1(double *y, double *y1,
                                  double *y2, double *y12,
-                                 double x1l, double x1u, double x2l, double x2u, 
-                                 double x1, double x2, 
+                                 double x1l, double x1u, double x2l, double x2u,
+                                 double x1, double x2,
                                  double &ansy, double &ansy1, double &ansy2)
 {
   double c[4][4];
@@ -1466,7 +1466,7 @@ void FixAmoebaBiTorsion::write_data_section_size(int /*mth*/, int &nx, int &ny)
   for (i = 0; i < nlocal; i++)
     for (m = 0; m < num_bitorsion[i]; m++)
       if (bitorsion_atom3[i][m] == tag[i]) nx++;
-  
+
   ny = 6;
 }
 
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
index b0b85a300d..49a7b5b7ec 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.h
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -111,9 +111,9 @@ class FixAmoebaBiTorsion : public Fix {
 
   void chkttor(int, int, int, double &, double &, double &);
   void bcuint1(double *, double *, double *, double *,
-               double, double, double, double, double, double, 
+               double, double, double, double, double, double,
                double &, double &, double &);
-  void bcucof(double *, double *, double *, double *, double, double, 
+  void bcucof(double *, double *, double *, double *, double, double,
               double [][4]);
 };
 
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index f386c1b005..369c191963 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -222,7 +222,7 @@ void FixAmoebaPiTorsion::pre_neighbor()
 
   if (max_pitorsion_list == 0) {
     if (nprocs == 1) max_pitorsion_list = npitorsions;
-    else max_pitorsion_list = 
+    else max_pitorsion_list =
            static_cast<int> (LB_FACTOR*npitorsions/nprocs);
     memory->create(pitorsion_list,max_pitorsion_list,7,
                    "pitorsion:pitorsion_list");
@@ -423,7 +423,7 @@ void FixAmoebaPiTorsion::post_force(int vflag)
     sine = (xdc*xtu + ydc*ytu + zdc*ztu) / (rdc*rtru);
 
     // set the pi-system torsion parameters for this angle
-        
+
     v2 = kpit[ptype];
     c2 = -1.0;
     s2 = 0.0;
@@ -625,11 +625,11 @@ void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf,
     sscanf(keyword,"%d",&npitorsion_types);
     which = 1;
   } else error->all(FLERR,"Invalid read data section for fix amoeba/pitorsion");
-  
+
   // loop over lines of PiTorsion Coeffs
   // tokenize the line into values
   // initialize kpit vector
-  
+
   if (which == 1) {
     int itype;
     double value;
@@ -662,7 +662,7 @@ void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf,
     *next = '\0';
     int nwords = utils::count_words(utils::trim_comment(buf));
     *next = '\n';
-    
+
     if (nwords != 8)
       error->all(FLERR,"Incorrect {} format in data file",keyword);
 
@@ -692,7 +692,7 @@ void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf,
         pitorsion_atom6[m][num_pitorsion[m]] = atom6;
         num_pitorsion[m]++;
       }
-      
+
       if ((m = atom->map(atom2)) >= 0) {
         if (num_pitorsion[m] == PITORSIONMAX)
           error->one(FLERR,"Too many PiTorsions for one atom");
@@ -705,7 +705,7 @@ void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf,
         pitorsion_atom6[m][num_pitorsion[m]] = atom6;
         num_pitorsion[m]++;
       }
-      
+
       if ((m = atom->map(atom3)) >= 0) {
         if (num_pitorsion[m] == PITORSIONMAX)
           error->one(FLERR,"Too many PiTorsions for one atom");
@@ -731,7 +731,7 @@ void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf,
         pitorsion_atom6[m][num_pitorsion[m]] = atom6;
         num_pitorsion[m]++;
       }
-      
+
       if ((m = atom->map(atom5)) >= 0) {
         if (num_pitorsion[m] == PITORSIONMAX)
           error->one(FLERR,"Too many PiTorsions for one atom");
@@ -744,7 +744,7 @@ void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf,
         pitorsion_atom6[m][num_pitorsion[m]] = atom6;
         num_pitorsion[m]++;
       }
-      
+
       if ((m = atom->map(atom6)) >= 0) {
         if (num_pitorsion[m] == PITORSIONMAX)
           error->one(FLERR,"Too many PiTorsions for one atom");
@@ -757,7 +757,7 @@ void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf,
         pitorsion_atom6[m][num_pitorsion[m]] = atom6;
         num_pitorsion[m]++;
       }
-      
+
       buf = next + 1;
     }
   }
@@ -780,7 +780,7 @@ bigint FixAmoebaPiTorsion::read_data_skip_lines(char *keyword)
 void FixAmoebaPiTorsion::write_data_header(FILE *fp, int mth)
 {
   if (mth == 0) fprintf(fp,BIGINT_FORMAT " pitorsions\n",npitorsions);
-  else if (mth == 1) 
+  else if (mth == 1)
     fprintf(fp,BIGINT_FORMAT " pitorsion types\n",npitorsion_types);
 }
 
@@ -898,7 +898,7 @@ void FixAmoebaPiTorsion::write_data_section(int mth, FILE *fp,
   if (mth == 0) {
     for (int i = 0; i < n; i++)
       fprintf(fp,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT
-              " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT 
+              " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
               " " TAGINT_FORMAT "\n",
               index+i,(int) ubuf(buf[i][0]).i,(tagint) ubuf(buf[i][1]).i,
               (tagint) ubuf(buf[i][2]).i,(tagint) ubuf(buf[i][3]).i,
diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index 73062505f3..ad7e26d97e 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -127,9 +127,9 @@ void ImproperAmoeba::compute(int eflag, int vflag)
     xcd = xic - xid;
     ycd = yic - yid;
     zcd = zic - zid;
-    
+
     // Allinger angle between A-C-D plane and D-B vector for D-B < AC
-      
+
     rad2 = xad*xad + yad*yad + zad*zad;
     rcd2 = xcd*xcd + ycd*ycd + zcd*zcd;
     dot = xad*xcd + yad*ycd + zad*zcd;
@@ -152,12 +152,12 @@ void ImproperAmoeba::compute(int eflag, int vflag)
     dt2 = dt * dt;
     dt3 = dt2 * dt;
     dt4 = dt2 * dt2;
-    e = eprefactor * k[type] * dt2 * 
-      (1.0 + opbend_cubic*dt + opbend_quartic*dt2 + 
+    e = eprefactor * k[type] * dt2 *
+      (1.0 + opbend_cubic*dt + opbend_quartic*dt2 +
        opbend_pentic*dt3 + opbend_sextic*dt4);
 
-    deddt = fprefactor * k[type] * dt * 
-      (2.0 + 3.0*opbend_cubic*dt + 4.0*opbend_quartic*dt2 + 
+    deddt = fprefactor * k[type] * dt *
+      (2.0 + 3.0*opbend_cubic*dt + 4.0*opbend_quartic*dt2 +
        5.0*opbend_pentic*dt3 + 6.0*opbend_sextic*dt4);
     sign = (ee >= 0.0) ? 1.0 : -1.0;
     dedcos = -deddt * sign / sqrt(cc*rdb2 - ee*ee);
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index ebf4a19bc6..2203c220ff 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -56,7 +56,7 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
 {
   // error checks
 
-  if (strcmp(update->unit_style,"real") != 0) 
+  if (strcmp(update->unit_style,"real") != 0)
     error->all(FLERR,"Pair style amoeba/hippo require real units");
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style amoeba/hippo require newton pair on");
@@ -65,7 +65,7 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
 
   me = comm->me;
   nprocs = comm->nprocs;
-  
+
   // force field settings
 
   one_coeff = 1;
@@ -77,7 +77,7 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
   optorder = 0;
   maxualt = 0;
   tcgnab = 0;
-  
+
   nmax = 0;
   xaxis2local = yaxis2local = zaxis2local = NULL;
   rpole = NULL;
@@ -102,7 +102,7 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
 
   m_kspace = p_kspace = pc_kspace = d_kspace = NULL;
   i_kspace = ic_kspace = NULL;
-  
+
   numneigh_dipole = NULL;
   firstneigh_dipole = NULL;
   firstneigh_dipdip = NULL;
@@ -135,7 +135,7 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
   //electric = force->qqr2e;
 
   // factors for FFT grid size
-  
+
   nfactors = 3;
   factors = new int[nfactors];
   factors[0] = 2;
@@ -265,7 +265,7 @@ void PairAmoeba::compute(int eflag, int vflag)
   if (atom->nlocal + atom->nghost > nmax) grow_local();
 
   // set amtype/amgroup ptrs for rest of compute() to use it
-  
+
   amtype = atom->ivector[index_amtype];
   amgroup = atom->ivector[index_amgroup];
 
@@ -275,27 +275,27 @@ void PairAmoeba::compute(int eflag, int vflag)
   // -------------------------------------------------------------------
 
   // assignment of atoms to polarization groups
-  
+
   if (first_flag_compute) assign_groups();
 
   // assigmment of multipole neighbors to each owned atom
   // sets xaxis,yaxis,zaxis
   // for HIPPO, also set pval for each atom, then ghost comm of pval
-  
+
   if (first_flag_compute) {
     cfstyle = KMPOLE;
     comm->forward_comm_pair(this);
     kmpole();
-    
+
     if (hippo) {
       pval = atom->dvector[index_pval];
       double **pole = fixpole->astore;
       int nlocal = atom->nlocal;
       int itype,iclass;
       for (int i = 0; i < nlocal; i++) {
-	itype = amtype[i];
-	iclass = amtype2class[itype];
-	pval[i] = pole[i][0] - pcore[iclass];
+        itype = amtype[i];
+        iclass = amtype2class[itype];
+        pval[i] = pole[i][0] - pcore[iclass];
       }
       cfstyle = PVAL;
       comm->forward_comm_pair(this);
@@ -328,7 +328,7 @@ void PairAmoeba::compute(int eflag, int vflag)
   // reset KSpace recip matrix if box size/shape change dynamically
 
   if (domain->box_change) lattice();
-  
+
   // compute reduced H coords for owned atoms
   // needs to be computed before forward_comm with cfstyle = SETUP
 
@@ -345,7 +345,7 @@ void PairAmoeba::compute(int eflag, int vflag)
       rdn = kred[iclass];
       xred[i][0] = rdn*(x[i][0]-x[j][0]) + x[j][0];
       xred[i][1] = rdn*(x[i][1]-x[j][1]) + x[j][1];
-      xred[i][2] = rdn*(x[i][2]-x[j][2]) + x[j][2]; 
+      xred[i][2] = rdn*(x[i][2]-x[j][2]) + x[j][2];
     }
   }
 
@@ -424,14 +424,14 @@ void PairAmoeba::compute(int eflag, int vflag)
   int nall = nlocal + atom->nghost;
 
   for (int i = 0; i < 6; i++)
-    virial[i] = virhal[i] + virrepulse[i] + virdisp[i] + 
+    virial[i] = virhal[i] + virrepulse[i] + virdisp[i] +
       virpolar[i] + virmpole[i] + virqxfer[i];
 
   // virial computation
   // NOTE: how does this work for AMOEBA ?
   // do all terms get summed this way, or only pairwise
   // it is 2x what summed virial[6] above is
-  
+
   // if (vflag_fdotr) virial_fdotr_compute();
 
   // timing information
@@ -527,7 +527,7 @@ void PairAmoeba::allocate()
 void PairAmoeba::settings(int narg, char **arg)
 {
   // turn on all FF components by default
-  
+
   hal_flag = repulse_flag = qxfer_flag = 1;
   disp_rspace_flag = disp_kspace_flag = 1;
   polar_rspace_flag = polar_kspace_flag = 1;
@@ -565,15 +565,15 @@ void PairAmoeba::settings(int narg, char **arg)
     if (strcmp(arg[iarg],"hal") == 0) hal_flag = newvalue;
     else if (strcmp(arg[iarg],"repulse") == 0) repulse_flag = newvalue;
     else if (strcmp(arg[iarg],"qxfer") == 0) qxfer_flag = newvalue;
-    else if (strcmp(arg[iarg],"disp") == 0) 
+    else if (strcmp(arg[iarg],"disp") == 0)
       disp_rspace_flag = disp_kspace_flag = newvalue;
     else if (strcmp(arg[iarg],"disp/rspace") == 0) disp_rspace_flag = newvalue;
     else if (strcmp(arg[iarg],"disp/kspace") == 0) disp_kspace_flag = newvalue;
-    else if (strcmp(arg[iarg],"polar") == 0) 
+    else if (strcmp(arg[iarg],"polar") == 0)
       polar_rspace_flag = polar_kspace_flag = newvalue;
     else if (strcmp(arg[iarg],"polar/rspace") == 0) polar_rspace_flag = newvalue;
     else if (strcmp(arg[iarg],"polar/kspace") == 0) polar_kspace_flag = newvalue;
-    else if (strcmp(arg[iarg],"mpole") == 0) 
+    else if (strcmp(arg[iarg],"mpole") == 0)
       mpole_rspace_flag = mpole_kspace_flag = newvalue;
     else if (strcmp(arg[iarg],"mpole/rspace") == 0) mpole_rspace_flag = newvalue;
     else if (strcmp(arg[iarg],"mpole/kspace") == 0) mpole_kspace_flag = newvalue;
@@ -693,44 +693,44 @@ void PairAmoeba::init_style()
 
   if (apewald == aeewald && polar_kspace_flag && !mpole_kspace_flag)
     error->all(FLERR,
-	       "Pair amoeba with apewald = aeewald requires mpole and polar together");
-    
+               "Pair amoeba with apewald = aeewald requires mpole and polar together");
+
   // check if all custom atom arrays were set via fix property/atom
 
   int flag,cols;
 
   index_amtype = atom->find_custom("amtype",flag,cols);
-  if (index_amtype < 0 || flag || cols) 
+  if (index_amtype < 0 || flag || cols)
     error->all(FLERR,"Pair amoeba amtype is not defined");
   index_amgroup = atom->find_custom("amgroup",flag,cols);
-  if (index_amgroup < 0 || flag || cols) 
+  if (index_amgroup < 0 || flag || cols)
     error->all(FLERR,"Pair amoeba amgroup is not defined");
-  
+
   index_ired = atom->find_custom("ired",flag,cols);
-  if (index_ired < 0 || flag || cols) 
+  if (index_ired < 0 || flag || cols)
     error->all(FLERR,"Pair amoeba ired is not defined");
   index_xaxis = atom->find_custom("xaxis",flag,cols);
-  if (index_xaxis < 0 || flag || cols) 
+  if (index_xaxis < 0 || flag || cols)
     error->all(FLERR,"Pair amoeba xaxis is not defined");
   index_yaxis = atom->find_custom("yaxis",flag,cols);
-  if (index_yaxis < 0 || flag || cols) 
+  if (index_yaxis < 0 || flag || cols)
     error->all(FLERR,"Pair amoeba yaxis is not defined");
   index_zaxis = atom->find_custom("zaxis",flag,cols);
-  if (index_zaxis < 0 || flag || cols) 
+  if (index_zaxis < 0 || flag || cols)
     error->all(FLERR,"Pair amoeba zaxis is not defined");
-  
+
   index_polaxe = atom->find_custom("polaxe",flag,cols);
-  if (index_polaxe < 0 || flag || cols) 
+  if (index_polaxe < 0 || flag || cols)
     error->all(FLERR,"Pair amoeba polaxe is not defined");
   index_pval = atom->find_custom("pval",flag,cols);
-  if (index_pval < 0 || !flag || cols) 
+  if (index_pval < 0 || !flag || cols)
     error->all(FLERR,"Pair amoeba pval is not defined");
 
   // -------------------------------------------------------------------
   // one-time initializations
   // can't do earlier b/c need all atoms to exist
   // -------------------------------------------------------------------
-  
+
   // creation of per-atom storage
   // create a new fix STORE style for each atom's pole vector
   // id = "AMOEBA_pole", fix group = all
@@ -815,24 +815,24 @@ void PairAmoeba::init_style()
   // initialize KSpace Ewald settings and FFTs and parallel grid objects
   // Coulombic grid is used with two orders: bseorder and bsporder
   //   so need two GridComm instantiations for ghost comm
-  
+
   if (first_flag) {
     kewald();
     if (use_ewald) {
       m_kspace =
-	new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bseorder,MPOLE_GRID);
+        new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bseorder,MPOLE_GRID);
       p_kspace =
-	new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,POLAR_GRID);
+        new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,POLAR_GRID);
       pc_kspace =
-	new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,POLAR_GRIDC);
+        new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,POLAR_GRIDC);
       i_kspace =
-	new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,INDUCE_GRID);
+        new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,INDUCE_GRID);
       ic_kspace =
-	new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,INDUCE_GRIDC);
+        new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,INDUCE_GRIDC);
     }
     if (use_dewald) {
       d_kspace =
-	new AmoebaConvolution(lmp,this,ndfft1,ndfft2,ndfft3,bsdorder,DISP_GRID);
+        new AmoebaConvolution(lmp,this,ndfft1,ndfft2,ndfft3,bsdorder,DISP_GRID);
     }
   }
 
@@ -861,7 +861,7 @@ void PairAmoeba::init_style()
     csixpr = 0.0;
     for (int i = 1; i <= n_amclass; i++) {
       for (int j = i+1; j <= n_amclass; j++) {
-	csixpr += csix[i]*csix[j] * csix_num[i]*csix_num[j];
+        csixpr += csix[i]*csix[j] * csix_num[i]*csix_num[j];
       }
     }
     csixpr *= 2.0;
@@ -882,9 +882,9 @@ void PairAmoeba::init_style()
     int nlocal = atom->nlocal;
     for (int i = 0; i < nlocal; i++) pval[i] = 0.0;
   }
-  
+
   // output FF settings to screen and logfile
-  
+
   if (first_flag) {
     if (comm->me == 0) {
       if (screen) print_settings(screen);
@@ -893,7 +893,7 @@ void PairAmoeba::init_style()
   }
 
   // all done with one-time initializations
-  
+
   first_flag = 0;
 
   // -------------------------------------------------------------------
@@ -998,14 +998,14 @@ void PairAmoeba::print_settings(FILE *fp)
             sqrt(off2),sqrt(cut2),
             special_repel[1],special_repel[2],special_repel[3],special_repel[4]);
   }
-  
+
   if (hippo) {
     choose(QFER);
     fprintf(fp,"  qxfer: cut %g taper %g mscale %g %g %g %g\n",
             sqrt(off2),sqrt(cut2),
             special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
   }
-  
+
   if (hippo) {
     if (use_dewald) {
       choose(DISP_LONG);
@@ -1020,47 +1020,47 @@ void PairAmoeba::print_settings(FILE *fp)
               special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
     }
   }
-  
+
   if (use_ewald) {
     choose(MPOLE_LONG);
     fprintf(fp,"  multipole: cut %g aewald %g bsorder %d "
-	    "FFT %d %d %d mscale %g %g %g %g\n",
-	    sqrt(off2),aewald,bseorder,nefft1,nefft2,nefft3,
-	    special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+            "FFT %d %d %d mscale %g %g %g %g\n",
+            sqrt(off2),aewald,bseorder,nefft1,nefft2,nefft3,
+            special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
   } else {
     choose(MPOLE);
     fprintf(fp,"  multipole: cut %g aewald %g mscale %g %g %g %g\n",
-	    sqrt(off2),aewald,
-	    special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+            sqrt(off2),aewald,
+            special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
   }
-  
+
   if (use_ewald) {
     choose(POLAR_LONG);
     fprintf(fp,"  polar: cut %g aewald %g bsorder %d FFT %d %d %d\n",
-	    sqrt(off2),aewald,bsporder,nefft1,nefft2,nefft3); 
+            sqrt(off2),aewald,bsporder,nefft1,nefft2,nefft3);
     fprintf(fp,"         pscale %g %g %g %g piscale %g %g %g %g "
-	    "wscale %g %g %g %g d/u scale %g %g\n",
-	    special_polar_pscale[1],special_polar_pscale[2],
-	    special_polar_pscale[3],special_polar_pscale[4],
-	    special_polar_piscale[1],special_polar_piscale[2],
-	    special_polar_piscale[3],special_polar_piscale[4],
-	    special_polar_wscale[1],special_polar_wscale[2],
-	    special_polar_wscale[3],special_polar_wscale[4],
-	    polar_dscale,polar_uscale);
+            "wscale %g %g %g %g d/u scale %g %g\n",
+            special_polar_pscale[1],special_polar_pscale[2],
+            special_polar_pscale[3],special_polar_pscale[4],
+            special_polar_piscale[1],special_polar_piscale[2],
+            special_polar_piscale[3],special_polar_piscale[4],
+            special_polar_wscale[1],special_polar_wscale[2],
+            special_polar_wscale[3],special_polar_wscale[4],
+            polar_dscale,polar_uscale);
   } else {
     choose(POLAR);
     fprintf(fp,"  polar: cut %g aewald %g\n",sqrt(off2),aewald);
     fprintf(fp,"         pscale %g %g %g %g piscale %g %g %g %g "
-	    "wscale %g %g %g %g d/u scale %g %g\n",
-	    special_polar_pscale[1],special_polar_pscale[2],
-	    special_polar_pscale[3],special_polar_pscale[4],
-	    special_polar_piscale[1],special_polar_piscale[2],
-	    special_polar_piscale[3],special_polar_piscale[4],
-	    special_polar_wscale[1],special_polar_wscale[2],
-	    special_polar_wscale[3],special_polar_wscale[4],
-	    polar_dscale,polar_uscale);
+            "wscale %g %g %g %g d/u scale %g %g\n",
+            special_polar_pscale[1],special_polar_pscale[2],
+            special_polar_pscale[3],special_polar_pscale[4],
+            special_polar_piscale[1],special_polar_piscale[2],
+            special_polar_piscale[3],special_polar_piscale[4],
+            special_polar_wscale[1],special_polar_wscale[2],
+            special_polar_wscale[3],special_polar_wscale[4],
+            polar_dscale,polar_uscale);
   }
-  
+
   choose(USOLV);
   fprintf(fp,"  precondition: cut %g\n",sqrt(off2));
 }
@@ -1606,7 +1606,7 @@ void PairAmoeba::assign_groups()
 
   // initially, groupID = atomID
   // communicate new groupIDs to ghost atoms
-  
+
   for (i = 0; i < nlocal; i++) amgroup[i] = tag[i];
   cfstyle = AMGROUP;
   comm->forward_comm_pair(this);
@@ -1616,81 +1616,81 @@ void PairAmoeba::assign_groups()
   while (1) {
 
     // loop over all atoms and their group neighborhoods
-    
+
     ghostmark = 0;
     for (i = 0; i < nlocal; i++) {
 
       // push atom I on stack
-	
+
       nstack = 0;
       if (nstack == maxstack) {
-	maxstack += DELTASTACK;
-	memory->grow(stack,maxstack,"amoeba:stack");
+        maxstack += DELTASTACK;
+        memory->grow(stack,maxstack,"amoeba:stack");
       }
       stack[nstack++] = i;
 
       // loop over I's group neighborhood until stack is empty
-      
+
       while (nstack > 0) {
 
-	// pop atom M off stack
-	  
-	m = stack[nstack-1];
-	nstack--;
-	mtype = amtype[m];
+        // pop atom M off stack
 
-	// loop over bond partners of atom M
-	
-	nbond = nspecial[m][0];
-	for (ibond = 0; ibond < nbond; ibond++) {
-	  jglobal = special[m][ibond];
-	  j = atom->map(jglobal);
-	  if (j < 0)
-	    error->one(FLERR,"AMOEBA group assignment bond neighbor not found");
-	  jtype = amtype[j];
+        m = stack[nstack-1];
+        nstack--;
+        mtype = amtype[m];
 
-	  // if amtype of bondpartner J is not in polgroup of atom M, continue
-	    
-	  ngroup = npolgroup[mtype];
-	  for (igroup = 0; igroup < ngroup; igroup++)
-	    if (jtype == polgroup[mtype][igroup]) break;
-	  if (igroup == ngroup) continue;
-	    
-	  // if groupID of atoms J and M are the same, continue
-	  // else set atom with larger groupID to smaller groupID
-	  // if changed atom is ghost, set ghostmark, else push atom on stack
-	    
-	  if (amgroup[m] == amgroup[j]) continue;
+        // loop over bond partners of atom M
 
-	  if (amgroup[m] > amgroup[j]) {
-	    amgroup[m] = amgroup[j];
-	    if (nstack == maxstack) {
-	      maxstack += DELTASTACK;
-	      memory->grow(stack,maxstack,"amoeba:stack");
-	    }
-	    stack[nstack++] = m;
-	  } else {
-	    amgroup[j] = amgroup[m];
-	    if (j >= nlocal) ghostmark = 1;
-	    else {
-	      if (nstack == maxstack) {
-		maxstack += DELTASTACK;
-		memory->grow(stack,maxstack,"amoeba:stack");
-	      }
-	      stack[nstack++] = j;
-	    }
-	  }
-	}
+        nbond = nspecial[m][0];
+        for (ibond = 0; ibond < nbond; ibond++) {
+          jglobal = special[m][ibond];
+          j = atom->map(jglobal);
+          if (j < 0)
+            error->one(FLERR,"AMOEBA group assignment bond neighbor not found");
+          jtype = amtype[j];
+
+          // if amtype of bondpartner J is not in polgroup of atom M, continue
+
+          ngroup = npolgroup[mtype];
+          for (igroup = 0; igroup < ngroup; igroup++)
+            if (jtype == polgroup[mtype][igroup]) break;
+          if (igroup == ngroup) continue;
+
+          // if groupID of atoms J and M are the same, continue
+          // else set atom with larger groupID to smaller groupID
+          // if changed atom is ghost, set ghostmark, else push atom on stack
+
+          if (amgroup[m] == amgroup[j]) continue;
+
+          if (amgroup[m] > amgroup[j]) {
+            amgroup[m] = amgroup[j];
+            if (nstack == maxstack) {
+              maxstack += DELTASTACK;
+              memory->grow(stack,maxstack,"amoeba:stack");
+            }
+            stack[nstack++] = m;
+          } else {
+            amgroup[j] = amgroup[m];
+            if (j >= nlocal) ghostmark = 1;
+            else {
+              if (nstack == maxstack) {
+                maxstack += DELTASTACK;
+                memory->grow(stack,maxstack,"amoeba:stack");
+              }
+              stack[nstack++] = j;
+            }
+          }
+        }
       }
     }
 
     // communicate new groupIDs to ghost atoms
-    
+
     cfstyle = AMGROUP;
     comm->forward_comm_pair(this);
 
     // done if no proc reset groupID of a ghost atom
-    
+
     MPI_Allreduce(&ghostmark,&anyghostmark,1,MPI_INT,MPI_MAX,world);
     if (!anyghostmark) break;
   }
@@ -1721,7 +1721,7 @@ void PairAmoeba::assign_groups()
 void PairAmoeba::pbc_xred()
 {
   double prd,prd_half,delta;
-  
+
   double **x = atom->x;
   int nlocal = atom->nlocal;
   int nall = nlocal + atom->nghost;
@@ -1732,9 +1732,9 @@ void PairAmoeba::pbc_xred()
     for (int i = nlocal; i < nall; i++) {
       delta = xred[i][0] - x[i][0];
       while (fabs(delta) > prd_half) {
-	if (delta < 0.0) xred[i][0] += prd;
-	else xred[i][0] -= prd;
-	delta = xred[i][0] - x[i][0];
+        if (delta < 0.0) xred[i][0] += prd;
+        else xred[i][0] -= prd;
+        delta = xred[i][0] - x[i][0];
       }
     }
   }
@@ -1745,22 +1745,22 @@ void PairAmoeba::pbc_xred()
     for (int i = nlocal; i < nall; i++) {
       delta = xred[i][1] - x[i][1];
       while (fabs(delta) > prd_half) {
-	if (delta < 0.0) xred[i][1] += prd;
-	else xred[i][1] -= prd;
-	delta = xred[i][1] - x[i][1];
+        if (delta < 0.0) xred[i][1] += prd;
+        else xred[i][1] -= prd;
+        delta = xred[i][1] - x[i][1];
       }
     }
   }
-  
+
   if (domain->zperiodic) {
     prd = domain->zprd;
     prd_half = domain->zprd_half;
     for (int i = nlocal; i < nall; i++) {
       delta = xred[i][2] - x[i][2];
       while (fabs(delta) > prd_half) {
-	if (delta < 0.0) xred[i][2] += prd;
-	else xred[i][2] -= prd;
-	delta = xred[i][2] - x[i][2];
+        if (delta < 0.0) xred[i][2] += prd;
+        else xred[i][2] -= prd;
+        delta = xred[i][2] - x[i][2];
       }
     }
   }
@@ -1846,7 +1846,7 @@ void PairAmoeba::allocate_vdwl()
   memory->create(epsilon,n_amclass+1,n_amclass+1,"amoeba:epsilon");
   memory->create(epsilon4,n_amclass+1,n_amclass+1,"amoeba:epsilon4");
 }
- 
+
 void PairAmoeba::deallocate_vdwl()
 {
   memory->destroy(radmin);
@@ -1922,7 +1922,7 @@ void PairAmoeba::choose(int which)
   double off,cut;
 
   // short-range only terms
-  
+
   if (which == HAL) {
     off = vdwcut;
     cut = vdwtaper;
@@ -1949,7 +1949,7 @@ void PairAmoeba::choose(int which)
     cut = 0.99*off;   // not used
 
   // short-range + long-range terms
-    
+
   } else if (which == DISP_LONG) {
     off = dispcut;
     cut = 0.99*cut;   // not used
@@ -1963,7 +1963,7 @@ void PairAmoeba::choose(int which)
     cut = 0.99*off;   // not used
     aewald = apewald;
   }
-  
+
   off2 = off*off;
   cut2 = cut*cut;
 
@@ -1993,16 +1993,16 @@ void PairAmoeba::mix()
   double TWOSIX = pow(2.0,1.0/6.0);
 
   for (i = 1; i <= n_amclass; i++) {
-    
+
     // printf("MIX i %d nclass %d eps %g sigma %g\n",
     //        i,n_amclass,vdwl_eps[i],vdwl_sigma[i]);
-    
+
     for (j = i; j <= n_amclass; j++) {
       ei = vdwl_eps[i];
       ej = vdwl_eps[j];
       ri = vdwl_sigma[i];
       rj = vdwl_sigma[j];
-      
+
       if (radius_type == SIGMA) {
         ri *= TWOSIX;
         rj *= TWOSIX;
@@ -2011,7 +2011,7 @@ void PairAmoeba::mix()
         ri *= 0.5;
         rj *= 0.5;
       }
-      
+
       sri = sqrt(ri);
       ei = fabs(ei);
       sei = sqrt(ei);
@@ -2061,7 +2061,7 @@ void PairAmoeba::mix()
     j = vdwl_class_pair[m][1];
     rij = vdwl_sigma_pair[m];
     eij = vdwl_eps_pair[m];
-    
+
     if (radius_type == SIGMA) rij *= TWOSIX;
 
     radmin[j][i] = radmin[i][j] = rij;
@@ -2217,12 +2217,12 @@ void PairAmoeba::grow_local()
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::dump6(FILE *fp, const char *columns, double scale,
-		       double **a, double **b)
+                       double **a, double **b)
 {
   int i,j,m;
   MPI_Status status;
   MPI_Request request;
-  
+
   // setup
 
   int size_one = 7;
@@ -2253,7 +2253,7 @@ void PairAmoeba::dump6(FILE *fp, const char *columns, double scale,
   }
 
   // write file
-  
+
   if (me == 0) {
     fprintf(fp,"ITEM: TIMESTEP\n");
     fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
@@ -2268,25 +2268,25 @@ void PairAmoeba::dump6(FILE *fp, const char *columns, double scale,
 
   int nlines;
   double tmp;
-  
+
   if (me == 0) {
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
-	MPI_Irecv(buf,maxlocal*size_one,MPI_DOUBLE,iproc,0,world,&request);
-	MPI_Send(&tmp,0,MPI_INT,iproc,0,world);
-	MPI_Wait(&request,&status);
-	MPI_Get_count(&status,MPI_DOUBLE,&nlines);
-	nlines /= size_one;
+        MPI_Irecv(buf,maxlocal*size_one,MPI_DOUBLE,iproc,0,world,&request);
+        MPI_Send(&tmp,0,MPI_INT,iproc,0,world);
+        MPI_Wait(&request,&status);
+        MPI_Get_count(&status,MPI_DOUBLE,&nlines);
+        nlines /= size_one;
       } else nlines = nlocal;
-      
+
       m = 0;
       for (i = 0; i < nlines; i++) {
-	for (j = 0; j < size_one; j++) {
-	  if (j == 0) fprintf(fp,"%d",static_cast<tagint> (buf[m]));
-	  else fprintf(fp," %g",buf[m]);
-	  m++;
-	}
-	fprintf(fp,"\n");
+        for (j = 0; j < size_one; j++) {
+          if (j == 0) fprintf(fp,"%d",static_cast<tagint> (buf[m]));
+          else fprintf(fp," %g",buf[m]);
+          m++;
+        }
+        fprintf(fp,"\n");
       }
     }
 
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index faaedb34ed..3595a5920b 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -86,7 +86,7 @@ class PairAmoeba : public Pair {
 
   double time_init,time_hal,time_repulse,time_disp;
   double time_mpole,time_induce,time_polar,time_qxfer;
-  
+
   // energy/virial components
 
   double ehal,erepulse,edisp,epolar,empole,eqxfer;
@@ -116,7 +116,7 @@ class PairAmoeba : public Pair {
   double special_polar_wscale[5];
 
   double polar_dscale,polar_uscale;
-  
+
   // scalar values defined in keyfile
 
   double dhal,ghal;
@@ -132,7 +132,7 @@ class PairAmoeba : public Pair {
   double usolvcut;
 
   int use_ewald,use_dewald;
-  
+
   int use_pred;
   int politer,polpred;
   int pcgprec,pcgguess;
@@ -144,7 +144,7 @@ class PairAmoeba : public Pair {
 
   int aeewald_key,apewald_key,adewald_key;
   int pmegrid_key,dpmegrid_key;
-  
+
   // types and classes
 
   int n_amtype;                   // # of defined AMOEBA types, 1-N
@@ -155,7 +155,7 @@ class PairAmoeba : public Pair {
   int *amtype_defined;            // 1 if type was defined in FF file
   int *amclass_defined;           // 1 if class was defined in FF file
   int *amtype2class;              // amt2c[i] = class which type I belongs to
-  
+
   // static per-atom properties, must persist as atoms migrate
 
   int index_amtype,index_amgroup,index_ired;
@@ -168,7 +168,7 @@ class PairAmoeba : public Pair {
   tagint *xaxis,*yaxis,*zaxis;    // IDs of nearby atoms for multipole def
   int *polaxe;
   double *pval;
-  
+
   char *id_pole,*id_udalt,*id_upalt;
   class FixStore *fixpole;        // stores pole = multipole components
   class FixStore *fixudalt;       // stores udalt = induced dipole history
@@ -194,7 +194,7 @@ class PairAmoeba : public Pair {
   // multipole frame info for each amtype, read from PRM file
 
   int *nmultiframe;             // # of frames for each type
-  int **mpaxis;                 // polaxe values         
+  int **mpaxis;                 // polaxe values
   int **xpole,**ypole,**zpole;  // other types in xyz dirs for multipole frame
   double ***fpole;              // 13 values from file
                                 // 0 = monopole, same as q
@@ -216,7 +216,7 @@ class PairAmoeba : public Pair {
   double *vdwl_sigma_pair;  // Vdwl sigma for pair of classes
   int nvdwl_pair;           // # of pairwise Vdwl entries in file
   int max_vdwl_pair;        // size of allocated data for pairwise Vdwl
-  
+
   // vectors and arrays of small size
 
   double *copt,*copm;         // 0:optorder in length
@@ -245,7 +245,7 @@ class PairAmoeba : public Pair {
   // peratom values computed each step
   // none of them persist with atoms
   // some of them need communication to ghosts
-  
+
   double **rpole;  // multipole, comm to ghosts
 
   int *xaxis2local,*yaxis2local,*zaxis2local;  // xyz axis IDs -> local indices
@@ -271,7 +271,7 @@ class PairAmoeba : public Pair {
 
   double ***fopt,***foptp;        // computed in induce, used by polar, if OPT
                                   // Nlocal x optorder x 10
-  
+
   // derived local neighbor lists
 
   int *numneigh_dipole;          // number of dipole neighs for each atom
@@ -292,7 +292,7 @@ class PairAmoeba : public Pair {
   // in indices = owned portion of grid in spatial decomp
   // out indices = in + ghost grid cells
   // fft indices = owned portion of grid in FFT decomp
-  
+
   int nefft1,nefft2,nefft3;   // for electrostatic PME operations
   int ndfft1,ndfft2,ndfft3;   // for dispersion PME operations
 
@@ -300,12 +300,12 @@ class PairAmoeba : public Pair {
   int bsporder;               // for polarization
   int bsdorder;               // for dispersion
   int bsordermax;             // max of 3 bsorder values
-  
+
   double aewald;              // current Ewald alpha
   double aeewald;             // for electrostatics
   double apewald;             // for polarization
   double adewald;             // for dispersion
-  
+
   double *bsmod1,*bsmod2,*bsmod3;    // B-spline module along abc axes
                                      // set to max of any nfft1,nfft2,nfft3
 
@@ -318,12 +318,12 @@ class PairAmoeba : public Pair {
                      // indices ARE flipped vs Fortran
 
   // Kspace data for induce and polar
-  
+
   double *qfac;                         // convoulution pre-factors
-  double **cmp,**fmp,**cphi,**fphi;     // Cartesian and fractional multipoles 
+  double **cmp,**fmp,**cphi,**fphi;     // Cartesian and fractional multipoles
 
   // params for current KSpace solve and FFT being worked on
-  
+
   int nfft1,nfft2,nfft3;   // size of FFT
   int bsorder;             // stencil size
   double recip[3][3];      // indices NOT flipped vs Fortran
@@ -332,12 +332,12 @@ class PairAmoeba : public Pair {
 
   class AmoebaConvolution *m_kspace,*p_kspace,*pc_kspace,*d_kspace;
   class AmoebaConvolution *i_kspace,*ic_kspace;
-  
+
   // FFT grid size factors
 
   int nfactors;      // # of factors
   int *factors;      // list of possible factors (2,3,5)
-  
+
   // components of force field
 
   void hal();
@@ -396,9 +396,9 @@ class PairAmoeba : public Pair {
 
   void kewald();
   void kewald_parallel(int, int, int, int,
-		       int &, int &, int &, int &, int &, int &,
-		       int &, int &, int &, int &, int &, int &,
-		       int &, int &, int &, int &, int &, int &);
+                       int &, int &, int &, int &, int &, int &,
+                       int &, int &, int &, int &, int &, int &,
+                       int &, int &, int &, int &, int &, int &);
   double ewaldcof(double);
   int factorable(int);
 
@@ -411,7 +411,7 @@ class PairAmoeba : public Pair {
 
   void allocate();
   void print_settings(FILE *);
-  
+
   void initialize_vdwl();
   void allocate_vdwl();
   void deallocate_vdwl();
@@ -447,7 +447,7 @@ class PairAmoeba : public Pair {
   void set_defaults();
   void read_prmfile(char *);
   void read_keyfile(char *);
-  
+
   int read_section_name(FILE *fp, char *);
   int read_section_line(FILE *fp, char *, int &, char *);
   int tokenize(char *, char **&, char *&);
@@ -477,7 +477,7 @@ class PairAmoeba : public Pair {
   void file_charge_transfer(int, char **);
 
   // inline function for neighbor list unmasking
-  
+
   inline int sbmask15(int j) const {
     return j >> SBBITS15 & 7;
   }
diff --git a/src/angle.cpp b/src/angle.cpp
index 15650be83f..d6e26d3ded 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -357,7 +357,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double ea
 ------------------------------------------------------------------------- */
 
 void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
-                      double eangle, 
+                      double eangle,
                       double *f1, double *f2, double *f3, double *f4)
 {
   double eanglefourth,v[6];
diff --git a/src/atom.cpp b/src/atom.cpp
index 15e002ad24..3d422ff086 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -215,7 +215,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   maxspecial15 = 1;
   nspecial15 = nullptr;
   special15 = nullptr;
-  
+
   // DIELECTRIC package
 
   area = ed = em = epsilon = curvature = q_unscaled = nullptr;
@@ -679,7 +679,7 @@ void Atom::set_atomflag_defaults()
   contact_radius_flag = smd_data_9_flag = smd_stress_flag = 0;
   eff_plastic_strain_flag = eff_plastic_strain_rate_flag = 0;
   nspecial15_flag = 0;
-  
+
   pdscale = 1.0;
 }
 
diff --git a/src/atom.h b/src/atom.h
index 7643fb29f2..9e915b7d4f 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -208,7 +208,7 @@ class Atom : protected Pointers {
   // AMOEBA package
 
   int nspecial15_flag;
-  
+
   // Peridynamics scale factor, used by dump cfg
 
   double pdscale;
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 77aec9fe87..3e09815dfe 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -304,7 +304,7 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, tagint
               atom->iarray[index[j]][m][k] = values.next_int();
           } else if (styles[j] == DARRAY) {
             ncol = cols[j];
-            for (k = 0; k < ncol; k++) 
+            for (k = 0; k < ncol; k++)
               atom->darray[index[j]][m][k] = values.next_double();
           }
         }
@@ -570,7 +570,7 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/)
         atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++) 
+      for (k = 0; k < ncol; k++)
         atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
     }
   }
@@ -776,11 +776,11 @@ int FixPropertyAtom::pack_restart(int i, double *buf)
       buf[m++] = atom->dvector[index[nv]][i];
     else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++) 
+      for (k = 0; k < ncol; k++)
         buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++) 
+      for (k = 0; k < ncol; k++)
         buf[m++] = atom->darray[index[nv]][i][k];
     }
   }
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index 4e2e8f46cb..9240270b02 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -105,7 +105,7 @@ vstore(nullptr), astore(nullptr), rbuf(nullptr)
 
   if (flavor == GLOBAL) {
     if (vecflag) {
-      for (int i = 0; i < n1; i++) 
+      for (int i = 0; i < n1; i++)
         vstore[i] = 0.0;
     } else if (arrayflag) {
       for (int i = 0; i < n1; i++)
@@ -117,7 +117,7 @@ vstore(nullptr), astore(nullptr), rbuf(nullptr)
   if (flavor == PERATOM) {
     int nlocal = atom->nlocal;
     if (vecflag) {
-      for (int i = 0; i < nlocal; i++) 
+      for (int i = 0; i < nlocal; i++)
         vstore[i] = 0.0;
     } else if (arrayflag) {
       for (int i = 0; i < nlocal; i++)
diff --git a/src/force.cpp b/src/force.cpp
index 8b4e6fa9fb..2cb44f0d35 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -55,7 +55,7 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
   special_angle = special_dihedral = 0;
   special_onefive = 0;
   special_extra = 0;
-  
+
   dielectric = 1.0;
   qqr2e_lammps_real = 332.06371;    // these constants are toggled
   qqr2e_charmm_real = 332.0716;     // by new CHARMM pair styles
@@ -706,7 +706,7 @@ void Force::set_special(int narg, char **arg)
   special_coul[1] = special_coul[2] = special_coul[3] = 0.0;
   special_angle = special_dihedral = 0;
   special_onefive = 0;
-  
+
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "amber") == 0) {
@@ -777,8 +777,8 @@ void Force::set_special(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"yes") == 0) special_onefive = 1;
       else error->all(FLERR,"Illegal special_bonds command");
       if (special_onefive && atom->nspecial15_flag == 0)
-	error->all(FLERR,"Cannot set special_bonds one/five if "
-		   "atom style does not support it");
+        error->all(FLERR,"Cannot set special_bonds one/five if "
+                   "atom style does not support it");
       iarg += 2;
     } else error->all(FLERR,"Illegal special_bonds command");
   }
diff --git a/src/force.h b/src/force.h
index d5de8faf21..4c3e39bb5b 100644
--- a/src/force.h
+++ b/src/force.h
@@ -116,7 +116,7 @@ class Force : protected Pointers {
                              // 1 if only weight 1,4 atoms if in a dihedral
   int special_extra;         // extra space for added bonds
   int special_onefive;       // 0 if 1-5 neighbors are not stored, 1 if yes
-  
+
   Force(class LAMMPS *);
   ~Force() override;
   void init();
diff --git a/src/memory.h b/src/memory.h
index 72ffbddaf4..ba6561825c 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -649,8 +649,8 @@ class Memory : protected Pointers {
 
   template <typename TYPE>
   TYPE ****create4d_offset_last(TYPE ****&array, int n1lo, int n1hi,
-				int n2lo, int n2hi, int n3lo, int n3hi, int n4,
-				const char *name)
+                                int n2lo, int n2hi, int n3lo, int n3hi, int n4,
+                                const char *name)
   {
     if (n1lo > n1hi || n2lo > n2hi || n3lo > n3hi || n4 <= 0) return nullptr;
 
@@ -668,9 +668,9 @@ class Memory : protected Pointers {
 
   template <typename TYPE>
   TYPE ****create4d_offset_last(TYPE *****& /*array*/, int /*n1lo*/, int /*n1hi*/,
-				int /*n2lo*/, int /*n2hi*/,
-				int /*n3lo*/, int /*n3hi*/, int /*n4*/,
-				const char *name)
+                                int /*n2lo*/, int /*n2hi*/,
+                                int /*n3lo*/, int /*n3hi*/, int /*n4*/,
+                                const char *name)
   {fail(name); return nullptr;}
 
 /* ----------------------------------------------------------------------
@@ -679,7 +679,7 @@ class Memory : protected Pointers {
 
   template <typename TYPE>
   void destroy4d_offset_last(TYPE ****&array,
-			     int n1_offset, int n2_offset, int n3_offset)
+                             int n1_offset, int n2_offset, int n3_offset)
   {
     if (array == nullptr) return;
     sfree(&array[n1_offset][n2_offset][n3_offset][0]);
@@ -688,7 +688,7 @@ class Memory : protected Pointers {
     sfree(&array[n1_offset]);
     array = nullptr;
   }
-      
+
 /* ----------------------------------------------------------------------
    create a 5d array
 ------------------------------------------------------------------------- */
diff --git a/src/modify.cpp b/src/modify.cpp
index 0286e62c96..9dda7b54f5 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -783,7 +783,7 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
 
   const char *exceptions[] =
     {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx",
-     "deprecated", "STORE/KIM", "amoeba/pitorsion", "amoeba/bitorsion", 
+     "deprecated", "STORE/KIM", "amoeba/pitorsion", "amoeba/bitorsion",
      nullptr};
 
   if (domain->box_exist == 0) {
diff --git a/src/pair.h b/src/pair.h
index a7f052b66c..8c1c8340eb 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -192,12 +192,12 @@ class Pair : protected Pointers {
   virtual void unpack_forward_comm(int, int, double *) {}
   virtual int pack_reverse_comm(int, int, double *) { return 0; }
   virtual void unpack_reverse_comm(int, int *, double *) {}
-  
+
   virtual void pack_forward_grid(int, void *, int, int *) {}
   virtual void unpack_forward_grid(int, void *, int, int *) {}
   virtual void pack_reverse_grid(int, void *, int, int *) {}
   virtual void unpack_reverse_grid(int, void *, int, int *) {}
-  
+
   virtual double memory_usage();
 
   void set_copymode(int value) { copymode = value; }
diff --git a/src/special.cpp b/src/special.cpp
index d2b06ce229..4882b5752b 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -73,7 +73,7 @@ void Special::build()
   // set onefive_flag if special_bonds command set it
 
   onefive_flag = force->special_onefive;
-  
+
   // initialize nspecial counters to 0
 
   int **nspecial = atom->nspecial;
@@ -89,7 +89,7 @@ void Special::build()
   if (onefive_flag) {
     for (int i = 0; i < nlocal; i++) nspecial15[i] = 0;
   }
-  
+
   // setup atomIDs and procowner vectors in rendezvous decomposition
 
   atom_owners();
@@ -107,7 +107,7 @@ void Special::build()
 
   // done if special_bond weights for 1-3, 1-4 are set to 1.0
   // onefive_flag must also be off, else 1-4 is needed to create 1-5
-  
+
   if (!onefive_flag &&
       force->special_lj[2] == 1.0 && force->special_coul[2] == 1.0 &&
       force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
@@ -132,7 +132,7 @@ void Special::build()
 
   // done if special_bond weights for 1-4 are set to 1.0
   // onefive_flag must also be off, else 1-4 is needed to create 1-5
-  
+
   if (!onefive_flag &&
       force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
     dedup();
@@ -671,7 +671,7 @@ void Special::dedup()
   int unique;
 
   // dedup onetwo
-  
+
   for (i = 0; i < nlocal; i++) {
     unique = 0;
     atom->map_one(tag[i],0);
@@ -703,7 +703,7 @@ void Special::dedup()
     atom->map_one(tag[i],-1);
     for (j = 0; j < unique; j++) atom->map_one(onethree[i][j],-1);
   }
- 
+
   // dedup onefour
 
   for (i = 0; i < nlocal; i++) {
@@ -728,11 +728,11 @@ void Special::dedup()
       unique = 0;
       atom->map_one(tag[i],0);
       for (j = 0; j < nspecial15[i]; j++) {
-	m = onefive[i][j];
-	if (atom->map(m) < 0) {
-	  onefive[i][unique++] = m;
-	  atom->map_one(m,0);
-	}
+        m = onefive[i][j];
+        if (atom->map(m) < 0) {
+          onefive[i][unique++] = m;
+          atom->map_one(m,0);
+        }
       }
       nspecial15[i] = unique;
       atom->map_one(tag[i],-1);
@@ -784,7 +784,7 @@ void Special::combine()
   int unique,unique15;
   int maxspecial = 0;
   int maxspecial15 = 0;
-  
+
   for (i = 0; i < nlocal; i++) {
     unique = 0;
     atom->map_one(tag[i],0);
@@ -816,11 +816,11 @@ void Special::combine()
     if (onefive_flag) {
       unique15 = 0;
       for (j = 0; j < nspecial15[i]; j++) {
-	m = onefive[i][j];
-	if (atom->map(m) < 0) {
-	  unique15++;
-	  atom->map_one(m,0);
-	}
+        m = onefive[i][j];
+        if (atom->map(m) < 0) {
+          unique15++;
+          atom->map_one(m,0);
+        }
       }
       maxspecial15 = MAX(maxspecial15,unique15);
     }
@@ -927,11 +927,11 @@ void Special::combine()
     if (onefive_flag) {
       unique15 = 0;
       for (j = 0; j < nspecial15[i]; j++) {
-	m = onefive[i][j];
-	if (atom->map(m) < 0) {
-	  special15[i][unique15++] = m;
-	  atom->map_one(m,0);
-	}
+        m = onefive[i][j];
+        if (atom->map(m) < 0) {
+          special15[i][unique15++] = m;
+          atom->map_one(m,0);
+        }
       }
       nspecial15[i] = unique15;
     }

From df74043d0390583b3df9312e03c3f21938c5fdbc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 18 Apr 2022 21:23:11 -0400
Subject: [PATCH 127/585] correct homepage URL

---
 src/AMOEBA/amoeba_charge_transfer.cpp | 2 +-
 src/AMOEBA/amoeba_convolution.cpp     | 2 +-
 src/AMOEBA/amoeba_convolution.h       | 2 +-
 src/AMOEBA/amoeba_dispersion.cpp      | 2 +-
 src/AMOEBA/amoeba_file.cpp            | 2 +-
 src/AMOEBA/amoeba_hal.cpp             | 2 +-
 src/AMOEBA/amoeba_induce.cpp          | 4 ++--
 src/AMOEBA/amoeba_kspace.cpp          | 2 +-
 src/AMOEBA/amoeba_multipole.cpp       | 2 +-
 src/AMOEBA/amoeba_polar.cpp           | 2 +-
 src/AMOEBA/amoeba_repulsion.cpp       | 2 +-
 src/AMOEBA/amoeba_utils.cpp           | 2 +-
 src/AMOEBA/atom_vec_amoeba.cpp        | 2 +-
 src/AMOEBA/atom_vec_amoeba.h          | 2 +-
 src/AMOEBA/pair_amoeba.cpp            | 2 +-
 src/AMOEBA/pair_amoeba.h              | 2 +-
 src/AMOEBA/pair_hippo.cpp             | 2 +-
 src/AMOEBA/pair_hippo.h               | 2 +-
 18 files changed, 19 insertions(+), 19 deletions(-)

diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
index 3896c363bc..1d395e9924 100644
--- a/src/AMOEBA/amoeba_charge_transfer.cpp
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp
index fe97fd6144..4759a047df 100644
--- a/src/AMOEBA/amoeba_convolution.cpp
+++ b/src/AMOEBA/amoeba_convolution.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h
index 94502d3691..d15fe8d198 100644
--- a/src/AMOEBA/amoeba_convolution.h
+++ b/src/AMOEBA/amoeba_convolution.h
@@ -1,6 +1,6 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index ffd57c4044..a3cd114ae4 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index e1d57e165d..34fe2f87a9 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel ator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index 6e69baa11c..f402221520 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 65a2a8a55c..beac1186f7 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -1377,7 +1377,7 @@ void PairAmoeba::udirect1(double **field)
   fphi_mpole(gridpost,fphi);
 
         // printf ("fphi %g %g %g %g %g %g %g %g %g %g %g %g\n",
-        // 	fphi[1][1],fphi[1][2],fphi[1][3],fphi[1][4],fphi[1][5],
+        //      fphi[1][1],fphi[1][2],fphi[1][3],fphi[1][4],fphi[1][5],
   //   fphi[1][6],fphi[1][7],fphi[1][8],fphi[1][9],fphi[1][10],
   //   fphi[1][11],fphi[1][12]);
 
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
index 094afd4241..00ec415c4c 100644
--- a/src/AMOEBA/amoeba_kspace.cpp
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 66fe18ead2..d0a59a7a0b 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index 55cafd32f6..0e9b5250f3 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index 96e7b31312..a0694aeef4 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 1b9ce9e8ce..3a84d860b2 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/atom_vec_amoeba.cpp b/src/AMOEBA/atom_vec_amoeba.cpp
index 38c1629d32..6c782a382b 100644
--- a/src/AMOEBA/atom_vec_amoeba.cpp
+++ b/src/AMOEBA/atom_vec_amoeba.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/atom_vec_amoeba.h b/src/AMOEBA/atom_vec_amoeba.h
index 9f0c075668..8953023550 100644
--- a/src/AMOEBA/atom_vec_amoeba.h
+++ b/src/AMOEBA/atom_vec_amoeba.h
@@ -1,6 +1,6 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 2203c220ff..d158cc21d2 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 3595a5920b..15ba4d8526 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -1,6 +1,6 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/pair_hippo.cpp b/src/AMOEBA/pair_hippo.cpp
index b5af47aaaf..f64d419183 100644
--- a/src/AMOEBA/pair_hippo.cpp
+++ b/src/AMOEBA/pair_hippo.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/AMOEBA/pair_hippo.h b/src/AMOEBA/pair_hippo.h
index da391576cb..f54c2516e5 100644
--- a/src/AMOEBA/pair_hippo.h
+++ b/src/AMOEBA/pair_hippo.h
@@ -1,6 +1,6 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract

From a9ac398d2beb451890620b1440b3f951df60c54e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 18 Apr 2022 22:08:05 -0400
Subject: [PATCH 128/585] correct for updated forward/reverse comm API

---
 src/AMOEBA/pair_amoeba.cpp | 53 +++++++++++++++++++-------------------
 1 file changed, 27 insertions(+), 26 deletions(-)

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index d158cc21d2..a777b79486 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -12,29 +12,30 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <mpi.h>
+
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "fft3d_wrap.h"
+#include "fix.h"
+#include "fix_store.h"
+#include "force.h"
+#include "gridcomm.h"
+#include "group.h"
+#include "memory.h"
+#include "modify.h"
+#include "my_page.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "update.h"
+#include "utils.h"
+
 #include <cstdlib>
 #include <cstring>
 #include <cctype>
-#include "amoeba_convolution.h"
-#include "atom.h"
-#include "update.h"
-#include "domain.h"
-#include "force.h"
-#include "comm.h"
-#include "neighbor.h"
-#include "neigh_request.h"
-#include "neigh_list.h"
-#include "group.h"
-#include "modify.h"
-#include "fix.h"
-#include "fix_store.h"
-#include "fft3d_wrap.h"
-#include "gridcomm.h"
-#include "my_page.h"
-#include "memory.h"
-#include "error.h"
-#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -284,7 +285,7 @@ void PairAmoeba::compute(int eflag, int vflag)
 
   if (first_flag_compute) {
     cfstyle = KMPOLE;
-    comm->forward_comm_pair(this);
+    comm->forward_comm(this);
     kmpole();
 
     if (hippo) {
@@ -298,7 +299,7 @@ void PairAmoeba::compute(int eflag, int vflag)
         pval[i] = pole[i][0] - pcore[iclass];
       }
       cfstyle = PVAL;
-      comm->forward_comm_pair(this);
+      comm->forward_comm(this);
     }
   }
 
@@ -364,7 +365,7 @@ void PairAmoeba::compute(int eflag, int vflag)
 
   if (amoeba) cfstyle = SETUP_AMOEBA;
   else cfstyle = SETUP_HIPPO;
-  comm->forward_comm_pair(this);
+  comm->forward_comm(this);
 
   if (amoeba) pbc_xred();
 
@@ -400,7 +401,7 @@ void PairAmoeba::compute(int eflag, int vflag)
   if (polar_rspace_flag || polar_kspace_flag) {
     induce();
     cfstyle = INDUCE;
-    comm->forward_comm_pair(this);
+    comm->forward_comm(this);
   }
   time6 = MPI_Wtime();
 
@@ -1609,7 +1610,7 @@ void PairAmoeba::assign_groups()
 
   for (i = 0; i < nlocal; i++) amgroup[i] = tag[i];
   cfstyle = AMGROUP;
-  comm->forward_comm_pair(this);
+  comm->forward_comm(this);
 
   // loop until no ghost atom groupIDs are reset
 
@@ -1687,7 +1688,7 @@ void PairAmoeba::assign_groups()
     // communicate new groupIDs to ghost atoms
 
     cfstyle = AMGROUP;
-    comm->forward_comm_pair(this);
+    comm->forward_comm(this);
 
     // done if no proc reset groupID of a ghost atom
 

From a73fc87f90c6f42875774f0a7f8ebf4e11da05cc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 19 Apr 2022 04:35:25 -0400
Subject: [PATCH 129/585] add AMOEBA package to CMake build system

---
 cmake/CMakeLists.txt            | 1 +
 cmake/presets/all_off.cmake     | 1 +
 cmake/presets/all_on.cmake      | 1 +
 cmake/presets/mingw-cross.cmake | 1 +
 cmake/presets/most.cmake        | 1 +
 cmake/presets/windows.cmake     | 1 +
 6 files changed, 6 insertions(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 7d1b2894c8..0b57eae4f4 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -167,6 +167,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
 
 set(STANDARD_PACKAGES
   ADIOS
+  AMOEBA
   ASPHERE
   ATC
   AWPMD
diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake
index 6a8f70c9ea..fff167fa0b 100644
--- a/cmake/presets/all_off.cmake
+++ b/cmake/presets/all_off.cmake
@@ -3,6 +3,7 @@
 
 set(ALL_PACKAGES
   ADIOS
+  AMOEBA
   ASPHERE
   ATC
   AWPMD
diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake
index 4cff7d945d..df42c09232 100644
--- a/cmake/presets/all_on.cmake
+++ b/cmake/presets/all_on.cmake
@@ -5,6 +5,7 @@
 
 set(ALL_PACKAGES
   ADIOS
+  AMOEBA
   ASPHERE
   ATC
   AWPMD
diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake
index ef7f15fec2..1e78537686 100644
--- a/cmake/presets/mingw-cross.cmake
+++ b/cmake/presets/mingw-cross.cmake
@@ -1,4 +1,5 @@
 set(WIN_PACKAGES
+  AMOEBA
   ASPHERE
   ATC
   AWPMD
diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake
index 44d668fd83..481193a627 100644
--- a/cmake/presets/most.cmake
+++ b/cmake/presets/most.cmake
@@ -3,6 +3,7 @@
 # are removed. The resulting binary should be able to run most inputs.
 
 set(ALL_PACKAGES
+  AMOEBA
   ASPHERE
   BOCS
   BODY
diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake
index c83b16d855..cb75d8aac0 100644
--- a/cmake/presets/windows.cmake
+++ b/cmake/presets/windows.cmake
@@ -1,4 +1,5 @@
 set(WIN_PACKAGES
+  AMOEBA
   ASPHERE
   BOCS
   BODY

From f335b9afc0e8042b7129283cadf4ee5b9d9032be Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 19 Apr 2022 04:38:41 -0400
Subject: [PATCH 130/585] add AMOEBA package to "most" preset in GNU build

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

diff --git a/src/Makefile b/src/Makefile
index 86adb86ac7..fd42cb9ebb 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -146,6 +146,7 @@ PACKAGE = \
 PACKBASIC = kspace manybody molecule rigid
 
 PACKMOST = \
+	amoeba \
 	asphere \
 	bocs \
 	body \

From c015851fbfcaf9b7da757cdbe8101a7d3f19fb8b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 19 Apr 2022 07:39:07 -0400
Subject: [PATCH 131/585] fix 64-bit bug

---
 src/AMOEBA/amoeba_utils.cpp | 4 ++--
 src/AMOEBA/pair_amoeba.cpp  | 8 ++++----
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 3a84d860b2..e7eb99cced 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -59,7 +59,7 @@ void PairAmoeba::kmpole()
   double **pole = fixpole->astore;
 
   int **nspecial = atom->nspecial;
-  int **special = atom->special;
+  tagint **special = atom->special;
   int nlocal = atom->nlocal;
 
   int nmissing = 0;
@@ -639,7 +639,7 @@ void PairAmoeba::add_onefive_neighbors()
 
   tagint *tag = atom->tag;
   int *nspecial15 = atom->nspecial15;
-  int **special15 = atom->special15;
+  tagint **special15 = atom->special15;
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index a777b79486..17ea496480 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -928,7 +928,7 @@ void PairAmoeba::init_style()
     ired = atom->ivector[index_ired];
 
     int **nspecial = atom->nspecial;
-    int **special = atom->special;
+    tagint **special = atom->special;
     int nlocal = atom->nlocal;
 
     int itype,iclass;
@@ -1192,7 +1192,7 @@ int PairAmoeba::pack_forward_comm(int n, int *list, double *buf,
 
   } else if (cfstyle == KMPOLE) {
     int **nspecial = atom->nspecial;
-    int **special = atom->special;
+    tagint **special = atom->special;
     for (i = 0; i < n; i++) {
       j = list[i];
       buf[m++] = ubuf(nspecial[j][0]).d;
@@ -1297,7 +1297,7 @@ void PairAmoeba::unpack_forward_comm(int n, int first, double *buf)
 
   } else if (cfstyle == KMPOLE) {
     int **nspecial = atom->nspecial;
-    int **special = atom->special;
+    tagint **special = atom->special;
     for (i = first; i < last; i++) {
       nspecial[i][0] = (int) ubuf(buf[m++]).i;
       for (k = 0; k < nspecial[i][0]; k++)
@@ -1599,7 +1599,7 @@ void PairAmoeba::assign_groups()
   int maxstack = 0;
   int *stack = NULL;
 
-  int **special = atom->special;
+  tagint **special = atom->special;
   int **nspecial = atom->nspecial;
   tagint *tag = atom->tag;
   int nlocal = atom->nlocal;

From bae7fd74b095d6fc1b14ad13b4aee3994684a692 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 19 Apr 2022 09:09:31 -0600
Subject: [PATCH 132/585] doc page tweaks

---
 doc/src/Howto_amoeba.rst         | 108 +++++++++++++++----------------
 doc/src/angle_amoeba.rst         |  19 +++---
 doc/src/fix_amoeba_bitorsion.rst |  19 +++---
 doc/src/fix_amoeba_pitorsion.rst |  34 ++++------
 doc/src/improper_amoeba.rst      |  12 ++--
 doc/src/pair_amoeba.rst          |  17 +++--
 6 files changed, 100 insertions(+), 109 deletions(-)

diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index 6615e319a6..404055fac0 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -36,7 +36,7 @@ details for HIPPO are in this paper: :ref:`(Rackers)
 
    U & = U_{intermolecular} + U_{intramolecular) \\
    U_{intermolecular} & = U_{hal} + U_{repulsion} + U_{dispersion} + U_{multipole} + U_{polar} + U_{qxfer} \\
-   U_{intramolecular} & = U_{bond} + U_{angle} + U_{torsion} + U_{oop} + U_{b\theta} + U_{Urey-Bradley} + U_{pitorsion} + U_{bitorsion}
+   U_{intramolecular} & = U_{bond} + U_{angle} + U_{torsion} + U_{oop} + U_{b\theta} + U_{UB} + U_{pitorsion} + U_{bitorsion}
 
 For intermolecular terms, the AMOEBA force field includes only the
 :math:`U_{hal}`, :math:`U_{multipole}`, :math:`U_{polar}` terms.  The
@@ -50,9 +50,9 @@ For intramolecular terms, the :math:`U_{bond}`, :math:`U_{angle}`,
 <angle_amoeba>`, :doc:`dihedral_style fourier <dihedral_fourier>`, and
 :doc:`improper_style amoeba <improper_amoeba>` commands respectively.
 The :doc:`angle_style amoeba <angle_amoeba>` command includes the
-:math:`U_{b\theta}` bond-angle cross term, and the
-:math:`U_{Urey-Bradley}` term for a bond contribution between the 1-3
-atoms in the angle.
+:math:`U_{b\theta}` bond-angle cross term, and the :math:`U_{UB}` term
+for a Urey-Bradley bond contribution between the I,K atoms in the IJK
+angle.
 
 The :math:`U_{pitorsion}` term is computed by the :doc:`fix
 amoeba/pitorsion <fix_pitorsion>` command.  It computes 6-body
@@ -121,15 +121,15 @@ The data file read by the :doc:`read_data <read_data>` command should
 be created by the tools/tinker/tinker2lmp.py conversion program
 described below.  It will create a section in the data file with the
 header "Tinker Types".  A :doc:`fix property/atom <fix_property_atom>`
-command for the data must be specified befroe the read_data command.
-In the example above the fix ID is amtype.
+command for the data must be specified before the read_data command.
+In the example above the fix ID is *amtype*.
 
 Similarly, if the system you are simulating defines AMOEBA/HIPPO
 pitorsion or bitorsion interactions, there will be entries in the data
 file for those interactions.  They require a :doc:`fix
 amoeba/pitortion <fix_amoeba_pitortion>` and :doc:`fix
 amoeba/bitorsion <fix_amoeba_bitorsion>` command be defined.  In the
-example above, the IDs for these two fixes are "pit" and "bit".
+example above, the IDs for these two fixes are *pit* and *bit*.
 
 Of course, if the system being modeled does not have one or more of
 the following -- bond, angle, dihedral, improper, pitorision,
@@ -139,8 +139,9 @@ examples/amoeba for water systems as examples; they are simpler than
 what is listed above.
 
 The two :doc:`fix property/atom <fix_property_atom>` commands with IDs
-"extra" and "polaxe" are also needed to define internal per-atom
-quantities used by the AMOEBA and HIPPO force fields.
+(in the example above) *extra* and *polaxe* are also needed to define
+internal per-atom quantities used by the AMOEBA and HIPPO force
+fields.
 
 The :doc:`pair_coeff <pair_coeff>` command used for either the AMOEBA
 or HIPPO force field takes two arguments for Tinker force field files,
@@ -150,7 +151,7 @@ files are meant to allow use of native Tinker files as-is.  However
 LAMMPS does not support all the options which can be included
 in a Tinker PRM or KEY file.  See specifis below.
 
-A :doc:`special_bonds <special_bonds>` command with the "one/five"
+A :doc:`special_bonds <special_bonds>` command with the *one/five*
 option is required, since the AMOEBA/HIPPO force fields define
 weighting factors for not only 1-2, 1-3, 1-4 interactions, but also
 1-5 interactions.  This command will trigger a per-atom list of 1-5
@@ -171,7 +172,7 @@ details:
 Tinker PRM and KEY files
 
 A Tinker PRM file is composed of sections, each of which has multiple
-lines.  This is the list of sections LAMMPS knows how to parse and
+lines.  This is the list of PRM sections LAMMPS knows how to parse and
 use.  Any other sections are skipped:
 
 * Angle Bending Parameters
@@ -194,60 +195,59 @@ use.  Any other sections are skipped:
 * Van der Waals Pair Parameters
 * Van der Waals Parameters
 
-A Tinker KEY file is composed of lines, each of which has a keyword,
-which can be followed by zero or more parameters.  This is the list of
-keywords LAMMPS knows how to parse and use in the same manner Tinker
-does.  Any other keywords are skipped.  The value following the equal
-sign is the default value for the keyword if it is not specified, or
-if the keyfile in the :doc:`pair_coeff <pair_coeff>` command is
-specified as NULL:
+A Tinker KEY file is composed of lines, each of which has a keyword
+followed by zero or more parameters.  This is the list of keywords
+LAMMPS knows how to parse and use in the same manner Tinker does.  Any
+other keywords are skipped.  The value in parenthesis is the default
+value for the keyword if it is not specified, or if the keyfile in the
+:doc:`pair_coeff <pair_coeff>` command is specified as NULL:
 
-* a-axis = 0.0
-* b-axis = 0.0
-* c-axis = 0.0
-* ctrn-cutoff = 6.0
-* ctrn-taper = 0.9 * ctrn-cutoff
+* a-axis (0.0)
+* b-axis (0.0)
+* c-axis (0.0)
+* ctrn-cutoff (6.0)
+* ctrn-taper (0.9 * ctrn-cutoff)
 * cutoff
-* delta-halgren = 0.07
-* dewald = no use of long-range dispersion unless specified
-* dewald-alpha = 0.4
-* dewald-cutoff = 7.0
-* dispersion-cutoff = 9.0
-* dispersion-taper = 9.0 * dispersion-cutoff
+* delta-halgren (0.07)
+* dewald (no long-range dispersion unless specified)
+* dewald-alpha (0.4)
+* dewald-cutoff (7.0)
+* dispersion-cutoff (9.0)
+* dispersion-taper (9.0 * dispersion-cutoff)
 * dpme-grid
-* dpme-order = 4
-* ewald = no use of long-range electrostatics unless specified
-* ewald-alpha = 0.4
-* ewald-cutoff = 7.0
-* gamma-halgren = 0.12
-* mpole-cutoff = 9.0
-* mpole-taper 0.65 * mpole-cutoff
-* pcg-guess = enabled (default)
-* pcg-noguess = disable pcg-guess
-* pcg-noprecond = disable pcg-precond
-* pcg-peek = 1.0
-* pcg-precond = enabled (default)
-* pewald-alpha = 0.4
+* dpme-order (4)
+* ewald (no long-range electrostatics unless specified)
+* ewald-alpha (0.4)
+* ewald-cutoff (7.0)
+* gamma-halgren (0.12)
+* mpole-cutoff (9.0)
+* mpole-taper (0.65 * mpole-cutoff)
+* pcg-guess (enabled by default)
+* pcg-noguess (disable pcg-guess if specified)
+* pcg-noprecond (disable pcg-precond if specified)
+* pcg-peek (1.0)
+* pcg-precond (enabled by default)
+* pewald-alpha (0.4)
 * pme-grid
-* pme-order = 5
-* polar-eps = 1.0e-6
-* polar-iter = 100
-* polar-predict = no prediction operation unless specified
-* ppme-order = 5
-* repulsion-cutoff = 6.0
-* repulsion-taper = 0.9 * repulsion-cutoff
+* pme-order (5)
+* polar-eps (1.0e-6)
+* polar-iter (100)
+* polar-predict (no prediction operation unless specified)
+* ppme-order (5)
+* repulsion-cutoff (6.0)
+* repulsion-taper (0.9 * repulsion-cutoff)
 * taper
-* usolve-cutoff = 4.5
-* usolve-diag = 2.0
-* vdw-cutoff = 9.0
-* vdw-taper = 0.9 * vdw-cutoff
+* usolve-cutoff (4.5)
+* usolve-diag (2.0)
+* vdw-cutoff (9.0)
+* vdw-taper (0.9 * vdw-cutoff)
 
 ----------
 
 Tinker2lmp.py tool
 
 This conversion tool is found in the tools/tinker directory.
-As listed in examples/amoeba/README, these commands produce
+As shown in examples/amoeba/README, these commands produce
 the data files found in examples/amoeba, and also illustrate
 all the options available to use with the tinker2lmp.py script:
 
diff --git a/doc/src/angle_amoeba.rst b/doc/src/angle_amoeba.rst
index 9a20299f45..8f4a45c8ec 100644
--- a/doc/src/angle_amoeba.rst
+++ b/doc/src/angle_amoeba.rst
@@ -31,23 +31,23 @@ The *amoeba* angle style uses the potential
    E & = E_a + E_{ba} + E_{ub} \\
    E_a = K_2\left(\theta - \theta_0\right)^2 + K_3\left(\theta - \theta_0\right)^3 + K_4\left(\theta - \theta_0\right)^4 + K_5\left(\theta - \theta_0\right)^5 + K_6\left(\theta - \theta_0\right)^6
    E_{ba} & = N_1 (r_{ij} - r_1) (\theta - \theta_0) + N_2(r_{jk} - r_2)(\theta - \theta_0)
-   E_{ub} & = K_{ub} (r_{ik} - r_{ub})^2)
+   E_{UB} & = K_{ub} (r_{ik} - r_{ub})^2)
 
 where :math:`E_a` is the angle term, :math:`E_{ba}` is a bond-angle
-term, ::math:`E_{ub}` is a Urey-Bradley bond term, :math:`\theta_0` is
+term, :math:`E_{UB}` is a Urey-Bradley bond term, :math:`\theta_0` is
 the equilibrium angle, :math:`r_1` and :math:`r_2` are the equilibrium
 bond lengths, and :math:`r_{ub}` is the equilibrium Urey-Bradley bond
-length between atoms I and K in the angle IJK.
+length.
 
-These formulas match how the Tinker MD code does its angle
+These formulas match how the Tinker MD code performs its angle
 calculations for the AMOEBA and HIPPO force fields.  See the
-doc:`Howto amoeba <howto_ameoba>` doc page for more information about
+:doc:`Howto amoeba <howto_ameoba>` doc page for more information about
 the implemention of AMOEBA and HIPPO in LAMMPS.
 
 Note that the :math:`E_a` and :math:`E_{ba}` formulas are identical to
 those used for the :doc:`angle_style class2/p6 <angle_class2_p6>`
 command, however there is no bond-bond cross term formula for
-:math:`E_{bb}`.  Additionally, there is a :math:`E_{ub}` term for a
+:math:`E_{bb}`.  Additionally, there is a :math:`E_{UB}` term for a
 Urey-Bradley bond.  It is effectively a harmonic bond between the I
 and K atoms of angle IJK, even though that bond is not enumerated in
 the "Bonds" section of the data file.
@@ -59,7 +59,7 @@ which Tinker may use if the center atom J in the angle is bonded to
 one additional atom in addition to I and K.  In this case, all 4 atoms
 are used to compute the :math:`E_a` formula, resulting in forces on
 all 4 atoms.  In the Tinker PRM file, these 2 options are denoted by
-"angle" versus "anglep" entries in the "Angle Bending Parameters"
+*angle* versus *anglep* entries in the "Angle Bending Parameters"
 section of the PRM force field file.  The *pflag* coefficient
 described below selects between the 2 options.
 
@@ -87,8 +87,9 @@ A pflag value of 0 vs 1 selects between the "in-plane" and
 "out-of-plane" options described above.  Ubflag is 1 if there is a
 Urey-Bradley term associated with this angle type, else it is 0.
 :math:`\theta_0` is specified in degrees, but LAMMPS converts it to
-radians internally; hence the various :math:`K` are effectively energy
-per radian\^2 or radian\^3 or radian\^4 or radian\^5 or radian\^6.
+radians internally; hence the various :math:`K` vaues are effectively
+energy per radian\^2 or radian\^3 or radian\^4 or radian\^5 or
+radian\^6.
 
 For the :math:`E_{ba}` formula, each line in a :doc:`angle_coeff
 <angle_coeff>` command in the input script lists 5 coefficients, the
diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst
index b05c2128d6..8f4c45dc8c 100644
--- a/doc/src/fix_amoeba_bitorsion.rst
+++ b/doc/src/fix_amoeba_bitorsion.rst
@@ -30,7 +30,7 @@ This command enables 5-body torsion/torsion interactions to be added
 to simulations which use the AMOEBA and HIPPO force fields.  It
 matches how the Tinker MD code computes its torsion/torsion
 interactions for the AMOEBA and HIPPO force fields.  See the
-doc:`Howto amoeba <howto_ameoba>` doc page for more information about
+:doc:`Howto amoeba <howto_ameoba>` doc page for more information about
 the implemention of AMOEBA and HIPPO in LAMMPS.
 
 Bitorsion interactions add additional potential energy contributions
@@ -46,10 +46,10 @@ file that contains a listing of bitorsion interactions.  The
 *filename* specified should contain the bitorsion parameters for the
 AMOEBA or HIPPO force field.
 
-The data file read by the "read_data" must contain the topology of all
-the bitorsion interactions, similar to the topology data for bonds,
-angles, dihedrals, etc.  Specially it should have a line like this in
-its header section:
+The data file read by the :doc:`read_data <read_data>` command must
+contain the topology of all the bitorsion interactions, similar to the
+topology data for bonds, angles, dihedrals, etc.  Specifically it
+should have a line like this in its header section:
 
 .. parsed-literal::
 
@@ -70,13 +70,12 @@ lines:
 
 The first column is an index from 1 to N to enumerate the bitorsion
 5-atom tuples; it is ignored by LAMMPS.  The second column is the
-"type" of the interaction; it is an index into the bitorsion force
+*type* of the interaction; it is an index into the bitorsion force
 field file.  The remaining 5 columns are the atom IDs of the atoms in
 the two 4-atom dihedrals that overlap to create the bitorsion 5-body
-interaction.  Note that the "bitorsions" and "BiTorsions" keywords for
-the header and body sections match those specified in the read_data
-command following the data file name; see the :doc:`read_data
-<read_data>` page for more details.
+interaction.  Note that the *bitorsions* and *BiTorsions* keywords for
+the header and body sections match those specified in the
+:doc:`read_data <read_data>` command following the data file name.
 
 The data file should be generated by using the
 tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS
diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst
index b80ca3a285..762f5b8e53 100644
--- a/doc/src/fix_amoeba_pitorsion.rst
+++ b/doc/src/fix_amoeba_pitorsion.rst
@@ -29,7 +29,7 @@ Description
 This command enables 6-body pitorsion interactions to be added to
 simulations which use the AMOEBA and HIPPO force fields.  It matches
 how the Tinker MD code computes its pitorsion interactions for the
-AMOEBA and HIPPO force fields.  See the doc:`Howto amoeba
+AMOEBA and HIPPO force fields.  See the :doc:`Howto amoeba
 <howto_ameoba>` doc page for more information about the implemention
 of AMOEBA and HIPPO in LAMMPS.
 
@@ -43,14 +43,12 @@ for ubiquitin, which illustrates use of the fix amoeba/pitorsion
 command.
 
 As in the example above, this fix should be used before reading a data
-file that contains a listing of pitorsion interactions.  The
-*filename* specified should contain the pitorsion parameters for the
-AMOEBA or HIPPO force field.
+file that contains a listing of pitorsion interactions.
 
-The data file read by the "read_data" must contain the topology of all
-the pitorsion interactions, similar to the topology data for bonds,
-angles, dihedrals, etc.  Specially it should have two lines like these
-in its header section:
+The data file read by the :doc:`read_data <read_data>` command must
+contain the topology of all the pitorsion interactions, similar to the
+topology data for bonds, angles, dihedrals, etc.  Specifically it
+should have two lines like these in its header section:
 
 .. parsed-literal::
 
@@ -59,7 +57,7 @@ in its header section:
 
 where N is the number of pitorsion 5-body interactions and M is the
 number of pitorsion types.  It should also have two sections in the body
-of the data file like these with M and N lines:
+of the data file like these with M and N lines each:
 
 .. parsed-literal::
 
@@ -81,7 +79,7 @@ of the data file like these with M and N lines:
 
 For PiTorsion Coeffs, the first column is an index from 1 to M to
 enumerate the pitorsion types.  The second column is the single
-coefficient needed for each type.
+prefactor coefficient needed for each type.
 
 For PiTorsions, the first column is an index from 1 to N to enumerate
 the pitorsion 5-atom tuples; it is ignored by LAMMPS.  The second
@@ -90,22 +88,16 @@ PiTorsion Coeffs.  The remaining 5 columns are the atom IDs of the
 atoms in the two 4-atom dihedrals that overlap to create the pitorsion
 5-body interaction.  
 
-Note that the "pitorsion types" and "pitorsions" and "PiTorsion
-Coeffs" and "PiTorsions" keywords for the header and body sections
-match those specified in the read_data command following the data file
-name; see the :doc:`read_data <read_data>` page for more details.
-
-A data file containing pitorsion 6-body interactions can be generated
-from using the tinker2lmp.py script in the tools/tinker directory of
-the LAMMPS distribution.  See the examples for its use for the
-ubiquitin system in the tools/tinker/README file.
+Note that the *pitorsion types* and *pitorsions* and *PiTorsion
+Coeffs* and *PiTorsions* keywords for the header and body sections of
+the data file match those specified in the :doc:`read_data
+<read_data>` command following the data file name.
 
 The data file should be generated by using the
 tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS
 data file from Tinker input files, including its PRM file which
 contains the parameters necessary for computing pitorsion
-interactions.  See the example for the ubiquitin system in the
-tools/tinker/README file.
+interactions.
 
 The potential energy associated with pitorsion interactions can be
 output as described below.  It can also be included in the total
diff --git a/doc/src/improper_amoeba.rst b/doc/src/improper_amoeba.rst
index 75f32abaf7..b5507235a2 100644
--- a/doc/src/improper_amoeba.rst
+++ b/doc/src/improper_amoeba.rst
@@ -35,15 +35,15 @@ This formula seems like a simplified version of the formula for the
 :math:`\chi_0` = 0.0.  However the computation of the angle
 :math:`\chi` is done differently to match how the Tinker MD code
 computes its out-of-plane improper for the AMOEBA and HIPPO force
-fields.  See the doc:`Howto amoeba <howto_ameoba>` doc page for more
+fields.  See the :doc:`Howto amoeba <howto_ameoba>` doc page for more
 information about the implemention of AMOEBA and HIPPO in LAMMPS.
 
 If the 4 atoms in an improper quadruplet (listed in the data file read
-by the :doc:`read_data <read_data>` command) are ordered I,J,K,L then
-atoms I,K,L form a plane and atom J is out-of-place.  The angle
-:math:`\chi_0` is computed as the Allinger angle which is defined as
-the angle between the plane of I,K,L, and the vector from atom I to
-atom J.
+by the :doc:`read_data <read_data>` command are ordered I,J,K,L then
+atoms I,K,L are considered to lie in a plane and atom J is
+out-of-place.  The angle :math:`\chi_0` is computed as the Allinger
+angle which is defined as the angle between the plane of I,K,L, and
+the vector from atom I to atom J.
 
 The following coefficient must be defined for each improper type via
 the :doc:`improper_coeff <improper_coeff>` command as in the example
diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
index c301caa332..3d11aa93ea 100644
--- a/doc/src/pair_amoeba.rst
+++ b/doc/src/pair_amoeba.rst
@@ -33,7 +33,7 @@ Examples
 Additional info
 """""""""""""""
 
-* doc:`Howto amoeba <howto_ameoba>`
+* :doc:`Howto amoeba <howto_ameoba>`
 * examples/amoeba
 * tools/amoeba
 * potentials/*.amoeba
@@ -57,7 +57,7 @@ the LAMMPS potentials directory with a "amoeba" or "hippo" suffix can
 be used.  The Tinker distribution and website have additional force
 field files as well.
 
-As discussed on the doc:`Howto amoeba <howto_ameoba>` doc page, the
+As discussed on the :doc:`Howto amoeba <howto_ameoba>` doc page, the
 intermolecular (non-bonded) portion of the AMOEBA force field contains
 these terms:
 
@@ -117,17 +117,17 @@ Examples of the PRM files are in the potentials directory with an
 *.amoeba or *.hippo suffix.  The examples/amoeba directory has
 examples of both PRM and KEY files.
 
-A Tinker PRM file composed of sections, each of which has multiple
-lines.  A Tinker KEY file is composed of lines, each of which has a keyword,
-which can be followed by zero or more parameters.  
+A Tinker PRM file is composed of sections, each of which has multiple
+lines.  A Tinker KEY file is composed of lines, each of which has a
+keyword, followed by zero or more parameters.
 
 The list of PRM sections and KEY keywords which LAMMPS recognizes are
-listed on the doc:`Howto amoeba <howto_ameoba>` doc page.  If not
+listed on the :doc:`Howto amoeba <howto_ameoba>` doc page.  If not
 recognized, the section or keyword is skipped.
 
 Note that if the KEY file is specified as NULL, then no file is
 required; default values for various AMOEBA/HIPPO settings are used.
-The doc:`Howto amoeba <howto_ameoba>` doc page also gives the default
+The :doc:`Howto amoeba <howto_ameoba>` doc page also gives the default
 settings.
 
 ----------
@@ -212,8 +212,7 @@ none
 
 .. _amoeba-Shi:
 
-**(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp,
- 9, 4046, 2013.
+**(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp, 9, 4046, 2013.
 
 .. _amoeba-Rackers:
 

From ab73faee095419dbf80733bd64745880c0bab53a Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Tue, 19 Apr 2022 11:33:59 -0600
Subject: [PATCH 133/585] Removed EPS trick that was causing some unexpected
 reordering

---
 src/compute_grid_local.cpp | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index 299e42d81d..ec385f6a13 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -191,18 +191,18 @@ void ComputeGridLocal::set_grid_local()
     zfrachi = comm->mysplit[2][1];
   }
 
-  // not fully clear why this works
-  // without, sometimes get uneven assignments
-  // in case where ngridz is multiple of nprocz
+  // // not fully clear why this works
+  // // without, sometimes get uneven assignments
+  // // in case where ngridz is multiple of nprocz
 
-  double MYEPS = 1.0e-10;
+  // double MYEPS = 1.0e-10;
 
-  xfraclo += MYEPS;
-  xfrachi += MYEPS;
-  yfraclo += MYEPS;
-  yfrachi += MYEPS;
-  zfraclo += MYEPS;
-  zfrachi += MYEPS;
+  // xfraclo += MYEPS;
+  // xfrachi += MYEPS;
+  // yfraclo += MYEPS;
+  // yfrachi += MYEPS;
+  // zfraclo += MYEPS;
+  // zfrachi += MYEPS;
 
   nxlo = static_cast<int> (xfraclo * nx);
   if (1.0*nxlo != xfraclo*nx) nxlo++;

From 4c5782018897874fe3c11ac50757d505d7239885 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Tue, 19 Apr 2022 11:48:16 -0600
Subject: [PATCH 134/585] Applied the Modine transpose to x,y,z

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

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index ec385f6a13..0d8738e230 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -230,9 +230,9 @@ void ComputeGridLocal::set_grid_local()
 void ComputeGridLocal::assign_coords()
 {
   int igrid = 0;
-  for (int iz = nzlo; iz <= nzhi; iz++)
+  for (int ix = nxlo; ix <= nxhi; ix++)
     for (int iy = nylo; iy <= nyhi; iy++)
-      for (int ix = nxlo; ix <= nxhi; ix++) {
+      for (int iz = nzlo; iz <= nzhi; iz++) {
 	alocal[igrid][0] = ix;
 	alocal[igrid][1] = iy;
 	alocal[igrid][2] = iz;
@@ -260,9 +260,9 @@ void ComputeGridLocal::assign_coords()
 void ComputeGridLocal::copy_gridlocal_to_local_array()
 {
   int igrid = 0;
-  for (int iz = nzlo; iz <= nzhi; iz++)
+  for (int ix = nxlo; ix <= nxhi; ix++)
     for (int iy = nylo; iy <= nyhi; iy++)
-      for (int ix = nxlo; ix <= nxhi; ix++) {
+      for (int iz = nzlo; iz <= nzhi; iz++) {
 	for (int icol = size_local_cols_base; icol < size_local_cols; icol++)
 	  alocal[igrid][icol] = gridlocal[icol][iz][iy][ix];
 	igrid++;

From cc5bfd934dba0fef3d29951a160116c455b5a4dc Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 19 Apr 2022 11:49:55 -0600
Subject: [PATCH 135/585] change tagint to double storage

---
 examples/amoeba/in.ubiquitin            |   2 +-
 examples/amoeba/in.water_box.amoeba     |   2 +-
 examples/amoeba/in.water_box.hippo      |   2 +-
 examples/amoeba/in.water_dimer.amoeba   |   2 +-
 examples/amoeba/in.water_dimer.hippo    |   2 +-
 examples/amoeba/in.water_hexamer.amoeba |   2 +-
 examples/amoeba/in.water_hexamer.hippo  |   2 +-
 src/AMOEBA/amoeba_hal.cpp               |   4 +-
 src/AMOEBA/amoeba_induce.cpp            |   6 +-
 src/AMOEBA/amoeba_multipole.cpp         |   3 +-
 src/AMOEBA/amoeba_polar.cpp             |   3 +-
 src/AMOEBA/amoeba_utils.cpp             | 101 +++++++++++++-----------
 src/AMOEBA/pair_amoeba.cpp              |  43 +++++-----
 src/AMOEBA/pair_amoeba.h                |  11 +--
 14 files changed, 92 insertions(+), 93 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 9f3fefba73..ef6f55c6da 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -20,7 +20,7 @@ fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
 fix_modify      bit energy yes
 
 fix             extra all property/atom &
-                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
 #read_data       data.ubiquitin fix amtype NULL "Tinker Types"
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 3a37784f9d..1e1a72463e 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom &
-                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
 # read data file
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 8e1d9a8e70..49acb58317 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom &
-                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
 # read data file
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index c0e6ee35e4..9e9cae8ac3 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom &
-                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
 # read data file
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index 55b173b789..1e9755570a 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom &
-                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
 # read data file
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index eb16206f45..0ce596a06c 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom &
-                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
 # read data file
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index 1287a1f527..52f6e863a2 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom &
-                i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
 fix             extra2 all property/atom i_polaxe
 
 # read data file
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index f402221520..01123251e7 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -152,8 +152,8 @@ void PairAmoeba::hal()
       // increment the total van der Waals energy and derivatives
       // if jv < 0, trigger an error, needed H-bond partner is missing
 
-      iv = ired2local[i];
-      jv = ired2local[j];
+      iv = red2local[i];
+      jv = red2local[j];
       if (jv < 0)
         error->one(FLERR,"AMOEBA hal cannot find H bond partner - "
                    "ghost comm is too short");
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index beac1186f7..cbd0a2c480 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -772,8 +772,7 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
 
   // owned atoms
 
-  pval = atom->dvector[index_pval];
-
+  double *pval = atom->dvector[index_pval];
   double **x = atom->x;
   int nlocal = atom->nlocal;
   int nall = nlocal + atom->nghost;
@@ -1441,9 +1440,8 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
 
   // owned atoms
 
-  pval = atom->dvector[index_pval];
-
   double **x = atom->x;
+  double *pval = atom->dvector[index_pval];
 
   // neigh list
 
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index d0a59a7a0b..5f66f41deb 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -193,8 +193,7 @@ void PairAmoeba::multipole_real()
 
   // owned atoms
 
-  pval = atom->dvector[index_pval];
-
+  double *pval = atom->dvector[index_pval];
   double **x = atom->x;
   double **f = atom->f;
   int nlocal = atom->nlocal;
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index 0e9b5250f3..da84053f0d 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -275,8 +275,7 @@ void PairAmoeba::polar_real()
 
   // owned atoms
 
-  pval = atom->dvector[index_pval];
-
+  double *pval = atom->dvector[index_pval];
   double **x = atom->x;
   double **f = atom->f;
   int nlocal = atom->nlocal;
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index e7eb99cced..b1be3ef30b 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -51,11 +51,10 @@ void PairAmoeba::kmpole()
   tagint angleneigh[36];
 
   amtype = atom->ivector[index_amtype];
-  xaxis = atom->ivector[index_xaxis];
-  yaxis = atom->ivector[index_yaxis];
-  zaxis = atom->ivector[index_zaxis];
-  polaxe = atom->ivector[index_polaxe];
-
+  int *polaxe = atom->ivector[index_polaxe];
+  double *xaxis = atom->dvector[index_xaxis];
+  double *yaxis = atom->dvector[index_yaxis];
+  double *zaxis = atom->dvector[index_zaxis];
   double **pole = fixpole->astore;
 
   int **nspecial = atom->nspecial;
@@ -126,9 +125,9 @@ void PairAmoeba::kmpole()
             if (ktype == xtype) {
               if (ytype == 0 && !flag) {
                 flag = 1;
-                zaxis[i] = jneigh;
-                xaxis[i] = kneigh;
-                yaxis[i] = 0;
+                zaxis[i] = ubuf(jneigh).d;
+                xaxis[i] = ubuf(kneigh).d;
+                yaxis[i] = 0.0;
                 polaxe[i] = mpaxis[itype][iframe];
                 for (j = 0; j < 13; j++)
                   pole[i][j] = fpole[itype][iframe][j];
@@ -142,9 +141,9 @@ void PairAmoeba::kmpole()
                   mtype = amtype[m];
                   if (mtype == ytype && !flag) {
                     flag = 1;
-                    zaxis[i] = jneigh;
-                    xaxis[i] = kneigh;
-                    yaxis[i] = mneigh;
+                    zaxis[i] = ubuf(jneigh).d;
+                    xaxis[i] = ubuf(kneigh).d;
+                    yaxis[i] = ubuf(mneigh).d;
                     polaxe[i] = mpaxis[itype][iframe];
                     for (j = 0; j < 13; j++)
                       pole[i][j] = fpole[itype][iframe][j];
@@ -184,9 +183,9 @@ void PairAmoeba::kmpole()
             if (ktype == xtype) {
               if (ytype == 0 && !flag) {
                 flag = 1;
-                zaxis[i] = jneigh;
-                xaxis[i] = kneigh;
-                yaxis[i] = 0;
+                zaxis[i] = ubuf(jneigh).d;
+                xaxis[i] = ubuf(kneigh).d;
+                yaxis[i] = 0.0;
                 polaxe[i] = mpaxis[itype][iframe];
                 for (j = 0; j < 13; j++)
                   pole[i][j] = fpole[itype][iframe][j];
@@ -204,9 +203,9 @@ void PairAmoeba::kmpole()
                   if (!path) continue;
                   if (mtype == ytype && !flag) {
                     flag = 1;
-                    zaxis[i] = jneigh;
-                    xaxis[i] = kneigh;
-                    yaxis[i] = mneigh;
+                    zaxis[i] = ubuf(jneigh).d;
+                    xaxis[i] = ubuf(kneigh).d;
+                    yaxis[i] = ubuf(mneigh).d;
                     polaxe[i] = mpaxis[itype][iframe];
                     for (j = 0; j < 13; j++)
                       pole[i][j] = fpole[itype][iframe][j];
@@ -235,8 +234,8 @@ void PairAmoeba::kmpole()
         if (jtype == ztype) {
           if (xtype == 0 && !flag) {
             flag = 1;
-            zaxis[i] = jtype;
-            xaxis[i] = yaxis[i] = 0;
+            zaxis[i] = ubuf(jneigh).d;
+            xaxis[i] = yaxis[i] = 0.0;
             polaxe[i] = mpaxis[itype][iframe];
             for (j = 0; j < 13; j++)
               pole[i][j] = fpole[itype][iframe][j];
@@ -255,7 +254,7 @@ void PairAmoeba::kmpole()
       ztype = zpole[itype][iframe];
       if (ztype == 0 && !flag) {
         flag = 1;
-        zaxis[i] = xaxis[i] = yaxis[i] = 0;
+        zaxis[i] = xaxis[i] = yaxis[i] = 0.0;
         polaxe[i] = mpaxis[itype][iframe];
         for (j = 0; j < 13; j++)
           pole[i][j] = fpole[itype][iframe][j];
@@ -295,15 +294,18 @@ void PairAmoeba::chkpole(int i)
   double xcd,ycd,zcd;
   double c1,c2,c3,vol;
 
-  polaxe = atom->ivector[index_polaxe];
   double **pole = fixpole->astore;
 
+  int *polaxe = atom->ivector[index_polaxe];
+  double *yaxis = atom->dvector[index_yaxis];
+  tagint yaxisID = (tagint) ubuf(yaxis[i]).i;
+
   // test for chirality inversion
   // if not, return
 
   check = true;
   if (polaxe[i] != ZTHENX) check = false;
-  if (yaxis[i] == 0) check = false;
+  if (yaxisID == 0) check = false;
   if (!check) return;
 
   ib = zaxis2local[i];
@@ -331,9 +333,8 @@ void PairAmoeba::chkpole(int i)
   // invert atomic multipole components involving the y-axis
   // flip sign in permanent yaxis, not yaxis2local
 
-  int k = yaxis[i];
-  if ((k < 0 && vol > 0.0) || (k > 0 && vol < 0.0)) {
-    yaxis[i] = -k;
+  if ((yaxisID < 0 && vol > 0.0) || (yaxisID > 0 && vol < 0.0)) {
+    yaxis[i] = -ubuf(yaxisID).d;
     pole[i][2] = -pole[i][2];
     pole[i][5] = -pole[i][5];
     pole[i][7] = -pole[i][7];
@@ -359,7 +360,7 @@ void PairAmoeba::rotmat(int i)
   double dx2,dy2,dz2;
   double dx3,dy3,dz3;
 
-  polaxe = atom->ivector[index_polaxe];
+  int *polaxe = atom->ivector[index_polaxe];
 
   // get coordinates and frame definition for the multipole site
 
@@ -671,32 +672,34 @@ void PairAmoeba::add_onefive_neighbors()
 
 /* ----------------------------------------------------------------------
    update local indices of hydrogen neighbors for owned and ghost atoms
-   ired2local = used for offset of hydrogen positions in Vdwl term
+   red2local = used for offset of hydrogen positions in Vdwl term
    called on reneighboring steps, only for AMOEBA
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::find_hydrogen_neighbors()
 {
   int index;
+  tagint id;
 
-  // grab current ptr for ired
-  // ired[i] = atom ID that atom I is bonded to
-  // ired2local[i] = local index of that atom
+  // grab current ptr for redID
+  // redID[i] = atom ID that atom I is bonded to
+  // red2local[i] = local index of that atom
   // for furthest away ghost atoms, bond partner can be missing
-  // in that case ired2local = -1, but only an error if accessed in hal()
+  // in that case red2local = -1, but only an error if accessed in hal()
 
-  ired = atom->ivector[index_ired];
+  double *redID = atom->dvector[index_redID];
 
   int nlocal = atom->nlocal;
   int nall = nlocal + atom->nghost;
   int nmissing = 0;
 
   for (int i = 0; i < nall; i++) {
-    if (ired[i] == 0) ired2local[i] = i;
+    if (redID[i] == 0.0) red2local[i] = i;
     else {
-      index = atom->map(ired[i]);
+      id = (tagint) ubuf(redID[i]).i;
+      index = atom->map(id);
       if (index >= 0) index = domain->closest_image(i,index);
-      ired2local[i] = index;
+      red2local[i] = index;
     }
   }
 }
@@ -710,22 +713,27 @@ void PairAmoeba::find_hydrogen_neighbors()
 void PairAmoeba::find_multipole_neighbors()
 {
   int index,ypos;
+  tagint xaxisID,yaxisID,zaxisID;
 
   // grab current pts for xaxis,yaxis,zaxis
   // xyz axis[i] = atom IDs that atom I uses for its multipole orientation
   // can be zero if not used, in which case set local index to self
   // yaxis can be negative, in which case use absolute value
 
-  xaxis = atom->ivector[index_xaxis];
-  yaxis = atom->ivector[index_yaxis];
-  zaxis = atom->ivector[index_zaxis];
+  double *xaxis = atom->dvector[index_xaxis];
+  double *yaxis = atom->dvector[index_yaxis];
+  double *zaxis = atom->dvector[index_zaxis];
 
   int nlocal = atom->nlocal;
   int nmissing = 0;
 
   for (int i = 0; i < nlocal; i++) {
-    if (xaxis[i]) {
-      index = atom->map(xaxis[i]);
+    xaxisID = (tagint) ubuf(xaxis[i]).i;
+    yaxisID = (tagint) ubuf(yaxis[i]).i;
+    zaxisID = (tagint) ubuf(zaxis[i]).i;
+
+    if (xaxisID) {
+      index = atom->map(xaxisID);
       if (index == -1) nmissing++;
       else {
         index = domain->closest_image(i,index);
@@ -733,10 +741,9 @@ void PairAmoeba::find_multipole_neighbors()
       }
     } else xaxis2local[i] = i;
 
-    if (yaxis[i]) {
-      if (yaxis[i] > 0) ypos = yaxis[i];
-      else ypos = -yaxis[i];
-      index = atom->map(ypos);
+    if (yaxisID) {
+      if (yaxis[i] < 0) yaxisID = -yaxisID;
+      index = atom->map(yaxisID);
       if (index == -1) nmissing++;
       else {
         index = domain->closest_image(i,index);
@@ -744,8 +751,8 @@ void PairAmoeba::find_multipole_neighbors()
       }
     } else yaxis2local[i] = i;
 
-    if (zaxis[i]) {
-      index = atom->map(zaxis[i]);
+    if (zaxisID) {
+      index = atom->map(zaxisID);
       if (index == -1) nmissing++;
       else {
         index = domain->closest_image(i,index);
@@ -838,7 +845,7 @@ void PairAmoeba::torque2force(int i, double *trq,
 
   // get the local frame type and the frame-defining atoms
 
-  polaxe = atom->ivector[index_polaxe];
+  int *polaxe = atom->ivector[index_polaxe];
   axetyp = polaxe[i];
   if (axetyp == NOFRAME) return;
 
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 17ea496480..6869aa57e4 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -84,7 +84,7 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
   rpole = NULL;
   tq = NULL;
 
-  ired2local = NULL;
+  red2local = NULL;
   xred = NULL;
 
   uind = uinp = udirp = NULL;
@@ -166,7 +166,7 @@ PairAmoeba::~PairAmoeba()
   memory->destroy(rpole);
   memory->destroy(tq);
 
-  memory->destroy(ired2local);
+  memory->destroy(red2local);
   memory->destroy(xred);
 
   memory->destroy(uind);
@@ -289,7 +289,7 @@ void PairAmoeba::compute(int eflag, int vflag)
     kmpole();
 
     if (hippo) {
-      pval = atom->dvector[index_pval];
+      double *pval = atom->dvector[index_pval];
       double **pole = fixpole->astore;
       int nlocal = atom->nlocal;
       int itype,iclass;
@@ -316,7 +316,7 @@ void PairAmoeba::compute(int eflag, int vflag)
 
   // if reneighboring step:
   // augment neighbor list to include 1-5 neighbor flags
-  // re-create xyz axis2local and ired2local
+  // re-create xyz axis2local and red2local
   // re-create induce neighbor list
 
   if (neighbor->ago == 0) {
@@ -341,7 +341,7 @@ void PairAmoeba::compute(int eflag, int vflag)
     int nlocal = atom->nlocal;
 
     for (int i = 0; i < nlocal; i++) {
-      j = ired2local[i];
+      j = red2local[i];
       iclass = amtype2class[amtype[i]];
       rdn = kred[iclass];
       xred[i][0] = rdn*(x[i][0]-x[j][0]) + x[j][0];
@@ -707,17 +707,17 @@ void PairAmoeba::init_style()
   if (index_amgroup < 0 || flag || cols)
     error->all(FLERR,"Pair amoeba amgroup is not defined");
 
-  index_ired = atom->find_custom("ired",flag,cols);
-  if (index_ired < 0 || flag || cols)
-    error->all(FLERR,"Pair amoeba ired is not defined");
+  index_redID = atom->find_custom("redID",flag,cols);
+  if (index_redID < 0 || !flag || cols)
+    error->all(FLERR,"Pair amoeba redID is not defined");
   index_xaxis = atom->find_custom("xaxis",flag,cols);
-  if (index_xaxis < 0 || flag || cols)
+  if (index_xaxis < 0 || !flag || cols)
     error->all(FLERR,"Pair amoeba xaxis is not defined");
   index_yaxis = atom->find_custom("yaxis",flag,cols);
-  if (index_yaxis < 0 || flag || cols)
+  if (index_yaxis < 0 || !flag || cols)
     error->all(FLERR,"Pair amoeba yaxis is not defined");
   index_zaxis = atom->find_custom("zaxis",flag,cols);
-  if (index_zaxis < 0 || flag || cols)
+  if (index_zaxis < 0 || !flag || cols)
     error->all(FLERR,"Pair amoeba zaxis is not defined");
 
   index_polaxe = atom->find_custom("polaxe",flag,cols);
@@ -879,7 +879,7 @@ void PairAmoeba::init_style()
   // pval is not set until first call to compute(), and only for HIPPO
 
   if (first_flag) {
-    pval = atom->dvector[index_pval];
+    double *pval = atom->dvector[index_pval];
     int nlocal = atom->nlocal;
     for (int i = 0; i < nlocal; i++) pval[i] = 0.0;
   }
@@ -918,14 +918,13 @@ void PairAmoeba::init_style()
     fixupalt = (FixStore *) modify->fix[ifix];
   }
 
-  // assign hydrogen neighbors (ired) to each owned atom
+  // assign hydrogen neighbors (redID) to each owned atom
   // only set if kred[i] is non-zero and I is bonded to a single atom
-  // conceptually: non-zero if I is a hydrogen bonded to another atom
-  // NOTE: ired needs to be a tagint vector?  but atom ivector is not!
+  // conceptually: non-zero if I is hydrogen bonded to another atom
 
   if (amoeba) {
     amtype = atom->ivector[index_amtype];
-    ired = atom->ivector[index_ired];
+    double *redID = atom->dvector[index_redID];
 
     int **nspecial = atom->nspecial;
     tagint **special = atom->special;
@@ -937,13 +936,13 @@ void PairAmoeba::init_style()
       itype = amtype[i];
       iclass = amtype2class[itype];
       if (kred[iclass] == 0.0) {
-        ired[i] = 0;
+        redID[i] = 0.0;
       }
       else if (nspecial[i][0] != 1) {
-        ired[i] = 0;
+        redID[i] = 0.0;
       }
       else {
-        ired[i] = special[i][0];
+        redID[i] = ubuf(special[i][0]).d;
       }
     }
   }
@@ -1207,6 +1206,7 @@ int PairAmoeba::pack_forward_comm(int n, int *list, double *buf,
     }
 
   } else if (cfstyle == PVAL) {
+    double *pval = atom->dvector[index_pval];
     for (i = 0; i < n; i++) {
       j = list[i];
       buf[m++] = pval[j];
@@ -1310,6 +1310,7 @@ void PairAmoeba::unpack_forward_comm(int n, int first, double *buf)
     }
 
   } else if (cfstyle == PVAL) {
+    double *pval = atom->dvector[index_pval];
     for (i = first; i < last; i++) {
       pval[i] = buf[m++];
     }
@@ -2112,7 +2113,7 @@ void PairAmoeba::grow_local()
   memory->destroy(tq);
 
   if (amoeba) {
-    memory->destroy(ired2local);
+    memory->destroy(red2local);
     memory->destroy(xred);
   }
 
@@ -2163,7 +2164,7 @@ void PairAmoeba::grow_local()
   memory->create(tq,nmax,3,"amoeba:tq");
 
   if (amoeba) {
-    memory->create(ired2local,nmax,"amoeba:ired2local");
+    memory->create(red2local,nmax,"amoeba:red2local");
     memory->create(xred,nmax,3,"amoeba:xred");
   }
 
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 15ba4d8526..0057219b98 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -158,16 +158,11 @@ class PairAmoeba : public Pair {
 
   // static per-atom properties, must persist as atoms migrate
 
-  int index_amtype,index_amgroup,index_ired;
-  int index_xaxis,index_yaxis,index_zaxis;
-  int index_polaxe,index_pval;
+  int index_amtype,index_amgroup,index_redID;
+  int index_xaxis,index_yaxis,index_zaxis,index_polaxe,index_pval;
 
   int *amtype;                    // AMOEBA type, 1 to N_amtype
   int *amgroup;                   // AMOEBA polarization group, 1 to Ngroup
-  tagint *ired;                   // ID of atom that H is bonded to
-  tagint *xaxis,*yaxis,*zaxis;    // IDs of nearby atoms for multipole def
-  int *polaxe;
-  double *pval;
 
   char *id_pole,*id_udalt,*id_upalt;
   class FixStore *fixpole;        // stores pole = multipole components
@@ -252,7 +247,7 @@ class PairAmoeba : public Pair {
                                                // just for owned atoms
                                                // set to self if not defined
 
-  int *ired2local;   // local indices of ired IDs, computed for owned and ghost
+  int *red2local;    // local indices of ired IDs, computed for owned and ghost
   double **xred;     // altered coords for H atoms for Vdwl, comm to ghosts
 
   double **tq;       // torque from pairwise multipole, reverse comm from ghosts

From e20892fc89d3a7605ea3f8f4d8617557b66f225a Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 19 Apr 2022 15:35:26 -0600
Subject: [PATCH 136/585] one more tagint change

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

diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index b1be3ef30b..c52b8bbcac 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -622,7 +622,7 @@ void PairAmoeba::add_onefive_neighbors()
   int i,j,k,ii,jj,which,inum,jnum,n15;
   tagint jtag;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  int *list15;
+  tagint *list15;
 
   // test for overflow of reduced allowed size of neighbor list
 

From a51749b3e9e986b8638807e2b1b95102ae46cfd3 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 19 Apr 2022 16:30:32 -0600
Subject: [PATCH 137/585] force sign flip in improper amoeba

---
 src/AMOEBA/improper_amoeba.cpp | 32 ++++++++++++--------------------
 1 file changed, 12 insertions(+), 20 deletions(-)

diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index ad7e26d97e..63409dd1ab 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -201,38 +201,30 @@ void ImproperAmoeba::compute(int eflag, int vflag)
     fb[1] = -fa[1] - fc[1] - fd[1];
     fb[2] = -fa[2] - fc[2] - fd[2];
 
-    /*
-    printf("IMP DBAC %d %d %d %d: angle %g eng %g dedcos %g "
-           "fD %g %g %g fA %g %g %g fC %g %g %g\n",
-           atom->tag[id],atom->tag[ib],atom->tag[ia],atom->tag[ic],
-           angle,e,dedcos,fd[0],fd[1],fd[2],fa[0],fa[1],fa[2],
-           fc[0],fc[1],fc[2]);
-    */
-
     // apply force to each of 4 atoms
 
     if (newton_bond || id < nlocal) {
-      f[id][0] += fd[0];
-      f[id][1] += fd[1];
-      f[id][2] += fd[2];
+      f[id][0] -= fd[0];
+      f[id][1] -= fd[1];
+      f[id][2] -= fd[2];
     }
 
     if (newton_bond || ib < nlocal) {
-      f[ib][0] += fb[0];
-      f[ib][1] += fb[1];
-      f[ib][2] += fb[2];
+      f[ib][0] -= fb[0];
+      f[ib][1] -= fb[1];
+      f[ib][2] -= fb[2];
     }
 
     if (newton_bond || ia < nlocal) {
-      f[ia][0] += fa[0];
-      f[ia][1] += fa[1];
-      f[ia][2] += fa[2];
+      f[ia][0] -= fa[0];
+      f[ia][1] -= fa[1];
+      f[ia][2] -= fa[2];
     }
 
     if (newton_bond || ic < nlocal) {
-      f[ic][0] += fc[0];
-      f[ic][1] += fc[1];
-      f[ic][2] += fc[2];
+      f[ic][0] -= fc[0];
+      f[ic][1] -= fc[1];
+      f[ic][2] -= fc[2];
     }
 
     if (evflag)

From cfff30130f241434257c1794f30c9d63260d0c7f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 19 Apr 2022 16:33:54 -0600
Subject: [PATCH 138/585] tagint change

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

diff --git a/src/AMOEBA/atom_vec_amoeba.h b/src/AMOEBA/atom_vec_amoeba.h
index 8953023550..4de18f7261 100644
--- a/src/AMOEBA/atom_vec_amoeba.h
+++ b/src/AMOEBA/atom_vec_amoeba.h
@@ -39,7 +39,7 @@ class AtomVecAmoeba : public AtomVec {
   int *num_bond,*num_angle,*num_dihedral,*num_improper;
   int **bond_type,**angle_type,**dihedral_type,**improper_type;
   int **nspecial;
-  int *nspecial15,**special15;
+  int *nspecial15;
 
   int any_bond_negative,any_angle_negative,
     any_dihedral_negative,any_improper_negative;

From ee74d9761c89e1c2f0471a1f5a026af28945035e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 20 Apr 2022 09:41:06 -0600
Subject: [PATCH 139/585] reorder pitorsion atoms

---
 examples/amoeba/data.ubiquitin | 212 ++++++++++++++++-----------------
 tools/tinker/tinker2lmp.py     |   3 +-
 2 files changed, 108 insertions(+), 107 deletions(-)

diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index aada520e6d..653cbc3639 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -26425,112 +26425,112 @@ BiTorsions
 
 PiTorsions
 
-1 1 2 4 3 20 21 24
-2 1 21 23 22 37 38 41
-3 1 27 29 28 30 35 36
-4 1 38 40 39 56 57 60
-5 1 57 59 58 76 77 80
-6 2 62 65 63 64 66 71
-7 2 62 64 63 65 67 72
-8 2 63 71 64 66 68 73
-9 2 63 72 65 67 68 74
-10 2 64 73 66 68 67 75
-11 2 65 74 67 68 66 75
-12 1 77 79 78 92 93 96
-13 1 93 95 94 114 115 118
-14 1 115 117 116 128 129 132
-15 1 129 131 130 147 148 151
-16 1 148 150 149 161 162 165
-17 1 162 164 163 168 169 172
-18 1 169 171 170 190 191 194
-19 1 191 193 192 204 205 208
-20 1 205 207 206 223 224 227
-21 1 224 226 225 237 238 241
-22 1 238 240 239 256 257 260
-23 1 257 259 258 271 272 275
-24 1 272 274 273 287 288 291
-25 3 288 290 289 302 303 309
-26 1 303 305 304 316 317 320
-27 1 317 319 318 327 328 331
-28 1 328 330 329 339 340 343
-29 1 340 342 341 353 354 357
-30 1 354 356 355 372 373 376
-31 1 373 375 374 387 388 391
-32 1 388 390 389 401 402 405
-33 1 393 395 394 396 399 400
-34 1 402 404 403 417 418 421
-35 1 418 420 419 439 440 443
-36 1 440 442 441 449 450 453
-37 1 450 452 451 471 472 475
-38 1 472 474 473 490 491 494
-39 1 491 493 492 507 508 511
-40 1 497 499 498 500 505 506
-41 1 508 510 509 519 520 523
-42 1 520 522 521 541 542 545
-43 1 542 544 543 556 557 560
-44 1 557 559 558 563 564 567
-45 3 564 566 565 582 583 589
-46 3 583 585 584 596 597 603
-47 1 597 599 598 610 611 614
-48 1 611 613 612 622 623 626
-49 1 623 625 624 639 640 643
-50 1 629 631 630 632 637 638
-51 1 640 642 641 656 657 660
-52 1 646 648 647 649 654 655
-53 1 657 659 658 680 681 684
-54 1 681 683 682 699 700 703
-55 1 700 702 701 718 719 722
-56 1 719 721 720 738 739 742
-57 2 724 727 725 726 728 733
-58 2 724 726 725 727 729 734
-59 2 725 733 726 728 730 735
-60 2 725 734 727 729 730 736
-61 2 726 735 728 730 729 737
-62 2 727 736 729 730 728 737
-63 1 739 741 740 748 749 752
-64 1 749 751 750 755 756 759
-65 1 756 758 757 777 778 781
-66 1 778 780 779 794 795 798
-67 1 784 786 785 787 792 793
-68 1 795 797 796 813 814 817
-69 1 814 816 815 828 829 832
-70 1 829 831 830 840 841 844
-71 1 841 843 842 847 848 851
-72 1 848 850 849 871 872 875
-73 1 872 874 873 885 886 889
-74 1 886 888 887 904 905 908
-75 1 905 907 906 915 916 919
-76 1 916 918 917 927 928 931
-77 1 928 930 929 948 949 952
-78 2 933 936 934 935 937 943
-79 2 933 935 934 936 938 944
-80 2 934 943 935 937 939 945
-81 2 934 944 936 938 939 946
-82 2 935 945 937 939 938 940
-83 2 936 946 938 939 937 940
-84 1 949 951 950 962 963 966
-85 1 954 956 955 957 960 961
-86 1 963 965 964 981 982 985
-87 1 982 984 983 998 999 1002
-88 1 988 990 989 991 996 997
-89 1 999 1001 1000 1020 1021 1024
-90 1 1021 1023 1022 1035 1036 1039
-91 1 1036 1038 1037 1046 1047 1050
-92 1 1047 1049 1048 1060 1061 1064
-93 1 1061 1063 1062 1079 1080 1083
-94 1 1080 1082 1081 1097 1098 1101
-95 4 1085 1088 1086 1087 1089 1093
-96 5 1085 1087 1086 1088 1090 1094
-97 6 1086 1093 1087 1089 1090 1095
-98 4 1086 1094 1088 1090 1089 1096
-99 6 1087 1095 1089 1090 1088 1096
-100 1 1098 1100 1099 1116 1117 1120
-101 1 1117 1119 1118 1132 1133 1136
-102 1 1133 1135 1134 1151 1152 1155
-103 1 1152 1154 1153 1175 1176 1179
-104 1 1176 1178 1177 1194 1195 1198
-105 1 1195 1197 1196 1218 1219 1222
-106 1 1219 1221 1220 1225 1226 1229
+1 1 2 4 3 20 24 21
+2 1 21 23 22 37 41 38
+3 1 27 29 28 30 36 35
+4 1 38 40 39 56 60 57
+5 1 57 59 58 76 80 77
+6 2 62 65 63 64 71 66
+7 2 62 64 63 65 72 67
+8 2 63 71 64 66 73 68
+9 2 63 72 65 67 74 68
+10 2 64 73 66 68 75 67
+11 2 65 74 67 68 75 66
+12 1 77 79 78 92 96 93
+13 1 93 95 94 114 118 115
+14 1 115 117 116 128 132 129
+15 1 129 131 130 147 151 148
+16 1 148 150 149 161 165 162
+17 1 162 164 163 168 172 169
+18 1 169 171 170 190 194 191
+19 1 191 193 192 204 208 205
+20 1 205 207 206 223 227 224
+21 1 224 226 225 237 241 238
+22 1 238 240 239 256 260 257
+23 1 257 259 258 271 275 272
+24 1 272 274 273 287 291 288
+25 3 288 290 289 302 309 303
+26 1 303 305 304 316 320 317
+27 1 317 319 318 327 331 328
+28 1 328 330 329 339 343 340
+29 1 340 342 341 353 357 354
+30 1 354 356 355 372 376 373
+31 1 373 375 374 387 391 388
+32 1 388 390 389 401 405 402
+33 1 393 395 394 396 400 399
+34 1 402 404 403 417 421 418
+35 1 418 420 419 439 443 440
+36 1 440 442 441 449 453 450
+37 1 450 452 451 471 475 472
+38 1 472 474 473 490 494 491
+39 1 491 493 492 507 511 508
+40 1 497 499 498 500 506 505
+41 1 508 510 509 519 523 520
+42 1 520 522 521 541 545 542
+43 1 542 544 543 556 560 557
+44 1 557 559 558 563 567 564
+45 3 564 566 565 582 589 583
+46 3 583 585 584 596 603 597
+47 1 597 599 598 610 614 611
+48 1 611 613 612 622 626 623
+49 1 623 625 624 639 643 640
+50 1 629 631 630 632 638 637
+51 1 640 642 641 656 660 657
+52 1 646 648 647 649 655 654
+53 1 657 659 658 680 684 681
+54 1 681 683 682 699 703 700
+55 1 700 702 701 718 722 719
+56 1 719 721 720 738 742 739
+57 2 724 727 725 726 733 728
+58 2 724 726 725 727 734 729
+59 2 725 733 726 728 735 730
+60 2 725 734 727 729 736 730
+61 2 726 735 728 730 737 729
+62 2 727 736 729 730 737 728
+63 1 739 741 740 748 752 749
+64 1 749 751 750 755 759 756
+65 1 756 758 757 777 781 778
+66 1 778 780 779 794 798 795
+67 1 784 786 785 787 793 792
+68 1 795 797 796 813 817 814
+69 1 814 816 815 828 832 829
+70 1 829 831 830 840 844 841
+71 1 841 843 842 847 851 848
+72 1 848 850 849 871 875 872
+73 1 872 874 873 885 889 886
+74 1 886 888 887 904 908 905
+75 1 905 907 906 915 919 916
+76 1 916 918 917 927 931 928
+77 1 928 930 929 948 952 949
+78 2 933 936 934 935 943 937
+79 2 933 935 934 936 944 938
+80 2 934 943 935 937 945 939
+81 2 934 944 936 938 946 939
+82 2 935 945 937 939 940 938
+83 2 936 946 938 939 940 937
+84 1 949 951 950 962 966 963
+85 1 954 956 955 957 961 960
+86 1 963 965 964 981 985 982
+87 1 982 984 983 998 1002 999
+88 1 988 990 989 991 997 996
+89 1 999 1001 1000 1020 1024 1021
+90 1 1021 1023 1022 1035 1039 1036
+91 1 1036 1038 1037 1046 1050 1047
+92 1 1047 1049 1048 1060 1064 1061
+93 1 1061 1063 1062 1079 1083 1080
+94 1 1080 1082 1081 1097 1101 1098
+95 4 1085 1088 1086 1087 1093 1089
+96 5 1085 1087 1086 1088 1094 1090
+97 6 1086 1093 1087 1089 1095 1090
+98 4 1086 1094 1088 1090 1096 1089
+99 6 1087 1095 1089 1090 1096 1088
+100 1 1098 1100 1099 1116 1120 1117
+101 1 1117 1119 1118 1132 1136 1133
+102 1 1133 1135 1134 1151 1155 1152
+103 1 1152 1154 1153 1175 1179 1176
+104 1 1176 1178 1177 1194 1198 1195
+105 1 1195 1197 1196 1218 1222 1219
+106 1 1219 1221 1220 1225 1229 1226
 
 PiTorsion Coeffs
 
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index 3d871747b6..27376af0cf 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -755,7 +755,8 @@ for atom1 in id:
         atom5 = bonds[atom2-1][0]
         atom6 = bonds[atom2-1][1]
 
-      pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6))
+      #pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6))
+      pitorsionlist.append((atom3,atom4,atom1,atom2,atom6,atom5))
 
 # create bitorslist = list of 5-body interactions
 # generate topology via double loop over neighbors of central atom3

From 240056f5a67d04ffcdb9bbfcb86b0216337d3b9f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 20 Apr 2022 09:43:14 -0600
Subject: [PATCH 140/585] tweak to README

---
 examples/amoeba/README | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/examples/amoeba/README b/examples/amoeba/README
index 57138357eb..7207593c47 100644
--- a/examples/amoeba/README
+++ b/examples/amoeba/README
@@ -20,6 +20,4 @@ Data files in this directory were created by the tools/tinker/tinker2lmp.py scri
 
 ** ubiquitin:
 
-% python tinker2lmp.py -xyz ubiquitin.xyz -amoeba amoeba_ubiquitin.prm -data data.ubiquitin.new -pbc 54.99 41.91 41.91 -bitorsion bitorsion.ubiquitin.data.new
-
-
+% python tinker2lmp.py -xyz ubiquitin.xyz -amoeba amoeba_ubiquitin.prm -data data.ubiquitin -pbc 54.99 41.91 41.91 -bitorsion bitorsion.ubiquitin.data

From af1851a6bbd84163fe629a73b74cb921214e1970 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 20 Apr 2022 11:45:55 -0600
Subject: [PATCH 141/585] sign flip on pitorsion forces

---
 src/AMOEBA/fix_amoeba_pitorsion.cpp | 36 ++++++++++++++---------------
 1 file changed, 18 insertions(+), 18 deletions(-)

diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index 369c191963..19ec7e6786 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -501,44 +501,44 @@ void FixAmoebaPiTorsion::post_force(int vflag)
 
     if (ia < nlocal) {
       epitorsion += engfraction;
-      f[ia][0] -= dedxia;
-      f[ia][1] -= dedyia;
-      f[ia][2] -= dedzia;
+      f[ia][0] += dedxia;
+      f[ia][1] += dedyia;
+      f[ia][2] += dedzia;
     }
 
     if (ib < nlocal) {
       epitorsion += engfraction;
-      f[ib][0] -= dedxib;
-      f[ib][1] -= dedyib;
-      f[ib][2] -= dedzib;
+      f[ib][0] += dedxib;
+      f[ib][1] += dedyib;
+      f[ib][2] += dedzib;
     }
 
     if (ic < nlocal) {
       epitorsion += engfraction;
-      f[ic][0] -= dedxic;
-      f[ic][1] -= dedyic;
-      f[ic][2] -= dedzic;
+      f[ic][0] += dedxic;
+      f[ic][1] += dedyic;
+      f[ic][2] += dedzic;
     }
 
     if (id < nlocal) {
       epitorsion += engfraction;
-      f[id][0] -= dedxid;
-      f[id][1] -= dedyid;
-      f[id][2] -= dedzid;
+      f[id][0] += dedxid;
+      f[id][1] += dedyid;
+      f[id][2] += dedzid;
     }
 
     if (ie < nlocal) {
       epitorsion += engfraction;
-      f[ie][0] -= dedxie;
-      f[ie][1] -= dedyie;
-      f[ie][2] -= dedzie;
+      f[ie][0] += dedxie;
+      f[ie][1] += dedyie;
+      f[ie][2] += dedzie;
     }
 
     if (ig < nlocal) {
       epitorsion += engfraction;
-      f[ig][0] -= dedxig;
-      f[ig][1] -= dedyig;
-      f[ig][2] -= dedzig;
+      f[ig][0] += dedxig;
+      f[ig][1] += dedyig;
+      f[ig][2] += dedzig;
     }
 
     // virial tensor components

From f52e40772beeaf107c316a3377b416198a16f711 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 20 Apr 2022 14:16:11 -0600
Subject: [PATCH 142/585] bitorsion for ubi

---
 examples/amoeba/in.ubiquitin | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index ef6f55c6da..e8516dc09c 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -29,7 +29,7 @@ read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pit pitorsions PiTorsions &
                 fix bit bitorsions BiTorsions
 
-pair_style      amoeba
+pair_style      amoeba include bitorsion
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes

From 04ac4c469551fe3e173e4021a9344e51297f69e1 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 20 Apr 2022 16:55:56 -0600
Subject: [PATCH 143/585] debug info for bitorsions

---
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 68 ++++++++++++++++++++++++-----
 1 file changed, 56 insertions(+), 12 deletions(-)

diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 55841a4f5b..a6f522c430 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -392,6 +392,14 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     ie = bitorsion_list[n][4];
     btype = bitorsion_list[n][5];
 
+    if (n == 0)
+      printf("BITORSION: abcde %d %d %d %d %d\n",
+             atom->tag[ia],
+             atom->tag[ib],
+             atom->tag[ic],
+             atom->tag[id],
+             atom->tag[ie]);
+
     xia = x[ia][0];
     yia = x[ia][1];
     zia = x[ia][2];
@@ -455,12 +463,19 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     if (sign < 0.0) angle2 = -angle2;
     value2 = angle2;
 
+    if (n == 0)
+      printf("  angle1 %g angle2 %g value1 %g value2 %g\n",
+             angle1,angle2,value1,value2);
+
     // check for inverted chirality at the central atom
     // inputs = ib,ic,id
     // outputs = sign,value1,value2
 
     chkttor(ib,ic,id,sign,value1,value2);
 
+    if (n == 0)
+      printf("  post-chktor: value1 %g value2 %g\n",value1,value2);
+
     // 2 binary searches to find location of angles 1,2 in grid
     // ttx,tty are 0-indexed here, 1-indexed in Tinker
     // xlo,ylo = final location, each one less than in Tinker
@@ -487,6 +502,9 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     }
     ylo = nlo;
 
+    if (n == 0)
+      printf("  xlo/ylo: %d %d\n",xlo,ylo);
+
     // fill ftt,ft1,ft2,ft12 vecs with spline coeffs near xlo,ylo grid pt
     // ttx,tty,tbf,tbx,tby,tbxy are 0-indexed here, 1-indexed in Tinker
     // xlo,ylo,pos1,pos2 are all one less than in Tinker
@@ -519,31 +537,33 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     ft12[2] = tbxy[btype][pos2+1];
     ft12[3] = tbxy[btype][pos2];
 
+    if (n == 0)
+      printf("  pre-bcuint1 x1l %g xlu %g y1l %g y1u %g pos12 %d %d\n",
+             x1l,x1u,y1l,y1u,pos1,pos2);
+
     // bicuint1() uses bicubic interpolation to compute interpolated values
     // outputs = e,dedang1,dedang2
 
+    if (n == 0) {
+      printf("  ftt %g %g %g %g\n",ftt[0],ftt[1],ftt[2],ftt[3]);
+      printf("  ft1 %g %g %g %g\n",ft1[0],ft1[1],ft1[2],ft1[3]);
+      printf("  ft2 %g %g %g %g\n",ft2[0],ft2[1],ft2[2],ft2[3]);
+      printf("  ft12 %g %g %g %g\n",ft12[0],ft12[1],ft12[2],ft12[3]);
+    }
+
     bcuint1(ftt,ft1,ft2,ft12,x1l,x1u,y1l,y1u,value1,value2,
             e,dedang1,dedang2);
 
     dedang1 = sign * radian2degree * dedang1;
     dedang2 = sign * radian2degree * dedang2;
 
-    // DEBUG
-
-    /*
-    printf("BiTorsion: %d %d %d %d %d: angle12 %g %g: eng %g\n",
-           atom->tag[ia],
-           atom->tag[ib],
-           atom->tag[ic],
-           atom->tag[id],
-           atom->tag[ie],
-           angle1,angle2,e);
-    */
-
     // fraction of energy for each atom
 
     engfraction = e * onefifth;
 
+    if (n == 0)
+      printf("  post-bcuint1 dedang12 %g %g eng %g\n",dedang1,dedang2,e);
+
     // chain rule terms for first angle derivative components
 
     xca = xic - xia;
@@ -605,6 +625,9 @@ void FixAmoebaBiTorsion::post_force(int vflag)
 
     // increment the torsion-torsion energy and gradient
 
+    if (n == 0)
+      printf("  forceA dedia %g %g %g\n",dedxia,dedyia,dedzia);
+
     if (ia < nlocal) {
       ebitorsion += engfraction;
       f[ia][0] -= dedxia;
@@ -612,6 +635,12 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       f[ia][2] -= dedzia;
     }
 
+    if (n == 0)
+      printf("  forceB dedib %g %g %g\n",
+             dedxib+dedxib2,
+             dedyib+dedyib2,
+             dedzib+dedzib2);
+
     if (ib < nlocal) {
       ebitorsion += engfraction;
       f[ib][0] -= dedxib + dedxib2;
@@ -619,6 +648,12 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       f[ib][2] -= dedzib + dedzib2;
     }
 
+    if (n == 0)
+      printf("  forceC dedic %g %g %g\n",
+             dedxic+dedxic2,
+             dedyic+dedyic2,
+             dedzic+dedzic2);
+
     if (ic < nlocal) {
       ebitorsion += engfraction;
       f[ic][0] -= dedxic + dedxic2;
@@ -626,6 +661,12 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       f[ic][2] -= dedzic + dedzic2;
     }
 
+    if (n == 0)
+      printf("  forceD dedid %g %g %g\n",
+             dedxid+dedxid2,
+             dedyid+dedyid2,
+             dedzid+dedzid2);
+
     if (id < nlocal) {
       ebitorsion += engfraction;
       f[id][0] -= dedxid + dedxid2;
@@ -633,6 +674,9 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       f[id][2] -= dedzid + dedzid2;
     }
 
+    if (n == 0)
+      printf("  forceE dedie %g %g %g\n",dedxie2,dedyie2,dedzie2);
+
     if (ie < nlocal) {
       ebitorsion += engfraction;
       f[ie][0] -= dedxie2;

From 501ef071c5279a0c9c57ab989c38f017ca56c5aa Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 21 Apr 2022 10:06:53 -0600
Subject: [PATCH 144/585] revert to original pitorsion code

---
 examples/amoeba/data.ubiquitin      | 212 ++++++++++++++--------------
 examples/amoeba/in.ubiquitin        |   2 +-
 src/AMOEBA/fix_amoeba_pitorsion.cpp |   2 +-
 tools/tinker/tinker2lmp.py          |   3 +-
 4 files changed, 109 insertions(+), 110 deletions(-)

diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
index 653cbc3639..aada520e6d 100644
--- a/examples/amoeba/data.ubiquitin
+++ b/examples/amoeba/data.ubiquitin
@@ -26425,112 +26425,112 @@ BiTorsions
 
 PiTorsions
 
-1 1 2 4 3 20 24 21
-2 1 21 23 22 37 41 38
-3 1 27 29 28 30 36 35
-4 1 38 40 39 56 60 57
-5 1 57 59 58 76 80 77
-6 2 62 65 63 64 71 66
-7 2 62 64 63 65 72 67
-8 2 63 71 64 66 73 68
-9 2 63 72 65 67 74 68
-10 2 64 73 66 68 75 67
-11 2 65 74 67 68 75 66
-12 1 77 79 78 92 96 93
-13 1 93 95 94 114 118 115
-14 1 115 117 116 128 132 129
-15 1 129 131 130 147 151 148
-16 1 148 150 149 161 165 162
-17 1 162 164 163 168 172 169
-18 1 169 171 170 190 194 191
-19 1 191 193 192 204 208 205
-20 1 205 207 206 223 227 224
-21 1 224 226 225 237 241 238
-22 1 238 240 239 256 260 257
-23 1 257 259 258 271 275 272
-24 1 272 274 273 287 291 288
-25 3 288 290 289 302 309 303
-26 1 303 305 304 316 320 317
-27 1 317 319 318 327 331 328
-28 1 328 330 329 339 343 340
-29 1 340 342 341 353 357 354
-30 1 354 356 355 372 376 373
-31 1 373 375 374 387 391 388
-32 1 388 390 389 401 405 402
-33 1 393 395 394 396 400 399
-34 1 402 404 403 417 421 418
-35 1 418 420 419 439 443 440
-36 1 440 442 441 449 453 450
-37 1 450 452 451 471 475 472
-38 1 472 474 473 490 494 491
-39 1 491 493 492 507 511 508
-40 1 497 499 498 500 506 505
-41 1 508 510 509 519 523 520
-42 1 520 522 521 541 545 542
-43 1 542 544 543 556 560 557
-44 1 557 559 558 563 567 564
-45 3 564 566 565 582 589 583
-46 3 583 585 584 596 603 597
-47 1 597 599 598 610 614 611
-48 1 611 613 612 622 626 623
-49 1 623 625 624 639 643 640
-50 1 629 631 630 632 638 637
-51 1 640 642 641 656 660 657
-52 1 646 648 647 649 655 654
-53 1 657 659 658 680 684 681
-54 1 681 683 682 699 703 700
-55 1 700 702 701 718 722 719
-56 1 719 721 720 738 742 739
-57 2 724 727 725 726 733 728
-58 2 724 726 725 727 734 729
-59 2 725 733 726 728 735 730
-60 2 725 734 727 729 736 730
-61 2 726 735 728 730 737 729
-62 2 727 736 729 730 737 728
-63 1 739 741 740 748 752 749
-64 1 749 751 750 755 759 756
-65 1 756 758 757 777 781 778
-66 1 778 780 779 794 798 795
-67 1 784 786 785 787 793 792
-68 1 795 797 796 813 817 814
-69 1 814 816 815 828 832 829
-70 1 829 831 830 840 844 841
-71 1 841 843 842 847 851 848
-72 1 848 850 849 871 875 872
-73 1 872 874 873 885 889 886
-74 1 886 888 887 904 908 905
-75 1 905 907 906 915 919 916
-76 1 916 918 917 927 931 928
-77 1 928 930 929 948 952 949
-78 2 933 936 934 935 943 937
-79 2 933 935 934 936 944 938
-80 2 934 943 935 937 945 939
-81 2 934 944 936 938 946 939
-82 2 935 945 937 939 940 938
-83 2 936 946 938 939 940 937
-84 1 949 951 950 962 966 963
-85 1 954 956 955 957 961 960
-86 1 963 965 964 981 985 982
-87 1 982 984 983 998 1002 999
-88 1 988 990 989 991 997 996
-89 1 999 1001 1000 1020 1024 1021
-90 1 1021 1023 1022 1035 1039 1036
-91 1 1036 1038 1037 1046 1050 1047
-92 1 1047 1049 1048 1060 1064 1061
-93 1 1061 1063 1062 1079 1083 1080
-94 1 1080 1082 1081 1097 1101 1098
-95 4 1085 1088 1086 1087 1093 1089
-96 5 1085 1087 1086 1088 1094 1090
-97 6 1086 1093 1087 1089 1095 1090
-98 4 1086 1094 1088 1090 1096 1089
-99 6 1087 1095 1089 1090 1096 1088
-100 1 1098 1100 1099 1116 1120 1117
-101 1 1117 1119 1118 1132 1136 1133
-102 1 1133 1135 1134 1151 1155 1152
-103 1 1152 1154 1153 1175 1179 1176
-104 1 1176 1178 1177 1194 1198 1195
-105 1 1195 1197 1196 1218 1222 1219
-106 1 1219 1221 1220 1225 1229 1226
+1 1 2 4 3 20 21 24
+2 1 21 23 22 37 38 41
+3 1 27 29 28 30 35 36
+4 1 38 40 39 56 57 60
+5 1 57 59 58 76 77 80
+6 2 62 65 63 64 66 71
+7 2 62 64 63 65 67 72
+8 2 63 71 64 66 68 73
+9 2 63 72 65 67 68 74
+10 2 64 73 66 68 67 75
+11 2 65 74 67 68 66 75
+12 1 77 79 78 92 93 96
+13 1 93 95 94 114 115 118
+14 1 115 117 116 128 129 132
+15 1 129 131 130 147 148 151
+16 1 148 150 149 161 162 165
+17 1 162 164 163 168 169 172
+18 1 169 171 170 190 191 194
+19 1 191 193 192 204 205 208
+20 1 205 207 206 223 224 227
+21 1 224 226 225 237 238 241
+22 1 238 240 239 256 257 260
+23 1 257 259 258 271 272 275
+24 1 272 274 273 287 288 291
+25 3 288 290 289 302 303 309
+26 1 303 305 304 316 317 320
+27 1 317 319 318 327 328 331
+28 1 328 330 329 339 340 343
+29 1 340 342 341 353 354 357
+30 1 354 356 355 372 373 376
+31 1 373 375 374 387 388 391
+32 1 388 390 389 401 402 405
+33 1 393 395 394 396 399 400
+34 1 402 404 403 417 418 421
+35 1 418 420 419 439 440 443
+36 1 440 442 441 449 450 453
+37 1 450 452 451 471 472 475
+38 1 472 474 473 490 491 494
+39 1 491 493 492 507 508 511
+40 1 497 499 498 500 505 506
+41 1 508 510 509 519 520 523
+42 1 520 522 521 541 542 545
+43 1 542 544 543 556 557 560
+44 1 557 559 558 563 564 567
+45 3 564 566 565 582 583 589
+46 3 583 585 584 596 597 603
+47 1 597 599 598 610 611 614
+48 1 611 613 612 622 623 626
+49 1 623 625 624 639 640 643
+50 1 629 631 630 632 637 638
+51 1 640 642 641 656 657 660
+52 1 646 648 647 649 654 655
+53 1 657 659 658 680 681 684
+54 1 681 683 682 699 700 703
+55 1 700 702 701 718 719 722
+56 1 719 721 720 738 739 742
+57 2 724 727 725 726 728 733
+58 2 724 726 725 727 729 734
+59 2 725 733 726 728 730 735
+60 2 725 734 727 729 730 736
+61 2 726 735 728 730 729 737
+62 2 727 736 729 730 728 737
+63 1 739 741 740 748 749 752
+64 1 749 751 750 755 756 759
+65 1 756 758 757 777 778 781
+66 1 778 780 779 794 795 798
+67 1 784 786 785 787 792 793
+68 1 795 797 796 813 814 817
+69 1 814 816 815 828 829 832
+70 1 829 831 830 840 841 844
+71 1 841 843 842 847 848 851
+72 1 848 850 849 871 872 875
+73 1 872 874 873 885 886 889
+74 1 886 888 887 904 905 908
+75 1 905 907 906 915 916 919
+76 1 916 918 917 927 928 931
+77 1 928 930 929 948 949 952
+78 2 933 936 934 935 937 943
+79 2 933 935 934 936 938 944
+80 2 934 943 935 937 939 945
+81 2 934 944 936 938 939 946
+82 2 935 945 937 939 938 940
+83 2 936 946 938 939 937 940
+84 1 949 951 950 962 963 966
+85 1 954 956 955 957 960 961
+86 1 963 965 964 981 982 985
+87 1 982 984 983 998 999 1002
+88 1 988 990 989 991 996 997
+89 1 999 1001 1000 1020 1021 1024
+90 1 1021 1023 1022 1035 1036 1039
+91 1 1036 1038 1037 1046 1047 1050
+92 1 1047 1049 1048 1060 1061 1064
+93 1 1061 1063 1062 1079 1080 1083
+94 1 1080 1082 1081 1097 1098 1101
+95 4 1085 1088 1086 1087 1089 1093
+96 5 1085 1087 1086 1088 1090 1094
+97 6 1086 1093 1087 1089 1090 1095
+98 4 1086 1094 1088 1090 1089 1096
+99 6 1087 1095 1089 1090 1088 1096
+100 1 1098 1100 1099 1116 1117 1120
+101 1 1117 1119 1118 1132 1133 1136
+102 1 1133 1135 1134 1151 1152 1155
+103 1 1152 1154 1153 1175 1176 1179
+104 1 1176 1178 1177 1194 1195 1198
+105 1 1195 1197 1196 1218 1219 1222
+106 1 1219 1221 1220 1225 1226 1229
 
 PiTorsion Coeffs
 
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index e8516dc09c..cbae525bc1 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -29,7 +29,7 @@ read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pit pitorsions PiTorsions &
                 fix bit bitorsions BiTorsions
 
-pair_style      amoeba include bitorsion
+pair_style      amoeba include pitorsion
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index 19ec7e6786..014059661f 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -350,7 +350,7 @@ void FixAmoebaPiTorsion::post_force(int vflag)
     ic = pitorsion_list[n][2];
     id = pitorsion_list[n][3];
     ie = pitorsion_list[n][4];
-    ig = pitorsion_list[n][5];
+    ib = pitorsion_list[n][5];
     ptype = pitorsion_list[n][6];
 
     // compute the value of the pi-system torsion angle
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index 27376af0cf..3d871747b6 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -755,8 +755,7 @@ for atom1 in id:
         atom5 = bonds[atom2-1][0]
         atom6 = bonds[atom2-1][1]
 
-      #pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6))
-      pitorsionlist.append((atom3,atom4,atom1,atom2,atom6,atom5))
+      pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6))
 
 # create bitorslist = list of 5-body interactions
 # generate topology via double loop over neighbors of central atom3

From 1d12069daf1d0b771dde38ee7d2430e9f5760425 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 22 Apr 2022 13:18:30 -0600
Subject: [PATCH 145/585] fix typo in index

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

diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index 014059661f..19ec7e6786 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -350,7 +350,7 @@ void FixAmoebaPiTorsion::post_force(int vflag)
     ic = pitorsion_list[n][2];
     id = pitorsion_list[n][3];
     ie = pitorsion_list[n][4];
-    ib = pitorsion_list[n][5];
+    ig = pitorsion_list[n][5];
     ptype = pitorsion_list[n][6];
 
     // compute the value of the pi-system torsion angle

From a88efcbbda6e5b9c6858dea36235cf0ed5511dcb Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 22 Apr 2022 13:50:48 -0600
Subject: [PATCH 146/585] sign flip in pitorsion

---
 src/AMOEBA/fix_amoeba_pitorsion.cpp | 36 ++++++++++++++---------------
 1 file changed, 18 insertions(+), 18 deletions(-)

diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index 19ec7e6786..369c191963 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -501,44 +501,44 @@ void FixAmoebaPiTorsion::post_force(int vflag)
 
     if (ia < nlocal) {
       epitorsion += engfraction;
-      f[ia][0] += dedxia;
-      f[ia][1] += dedyia;
-      f[ia][2] += dedzia;
+      f[ia][0] -= dedxia;
+      f[ia][1] -= dedyia;
+      f[ia][2] -= dedzia;
     }
 
     if (ib < nlocal) {
       epitorsion += engfraction;
-      f[ib][0] += dedxib;
-      f[ib][1] += dedyib;
-      f[ib][2] += dedzib;
+      f[ib][0] -= dedxib;
+      f[ib][1] -= dedyib;
+      f[ib][2] -= dedzib;
     }
 
     if (ic < nlocal) {
       epitorsion += engfraction;
-      f[ic][0] += dedxic;
-      f[ic][1] += dedyic;
-      f[ic][2] += dedzic;
+      f[ic][0] -= dedxic;
+      f[ic][1] -= dedyic;
+      f[ic][2] -= dedzic;
     }
 
     if (id < nlocal) {
       epitorsion += engfraction;
-      f[id][0] += dedxid;
-      f[id][1] += dedyid;
-      f[id][2] += dedzid;
+      f[id][0] -= dedxid;
+      f[id][1] -= dedyid;
+      f[id][2] -= dedzid;
     }
 
     if (ie < nlocal) {
       epitorsion += engfraction;
-      f[ie][0] += dedxie;
-      f[ie][1] += dedyie;
-      f[ie][2] += dedzie;
+      f[ie][0] -= dedxie;
+      f[ie][1] -= dedyie;
+      f[ie][2] -= dedzie;
     }
 
     if (ig < nlocal) {
       epitorsion += engfraction;
-      f[ig][0] += dedxig;
-      f[ig][1] += dedyig;
-      f[ig][2] += dedzig;
+      f[ig][0] -= dedxig;
+      f[ig][1] -= dedyig;
+      f[ig][2] -= dedzig;
     }
 
     // virial tensor components

From e43730bd74113dd3e3545d99c5199b811425ee64 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 22 Apr 2022 15:30:16 -0600
Subject: [PATCH 147/585] add chkttor method to bitorsions

---
 examples/amoeba/in.ubiquitin        |   2 +-
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 129 ++++++++++++++++++++++++----
 src/AMOEBA/fix_amoeba_bitorsion.h   |   5 ++
 src/AMOEBA/pair_amoeba.cpp          |   4 +
 4 files changed, 124 insertions(+), 16 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index cbae525bc1..e8516dc09c 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -29,7 +29,7 @@ read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pit pitorsions PiTorsions &
                 fix bit bitorsions BiTorsions
 
-pair_style      amoeba include pitorsion
+pair_style      amoeba include bitorsion
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index a6f522c430..8714d263d4 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -185,18 +185,20 @@ void FixAmoebaBiTorsion::init()
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
-  // check if PairAmoeba or PairHippo disabled bitorsion terms
+  // error check that PairAmoeba or PairHiippo exist
 
-  Pair *pair = NULL;
+  pair = nullptr;
   pair = force->pair_match("amoeba",1,0);
   if (!pair) pair = force->pair_match("hippo",1,0);
 
-  if (!pair) disable = 0;
-  else {
-    int tmp;
-    int flag = *((int *) pair->extract("bitorsion_flag",tmp));
-    disable = flag ? 0 : 1;
-  }
+  if (!pair) 
+    error->all(FLERR,"Cannot use fix amoeba/bitorsion w/out pair amoeba/hippo");
+
+  // check if PairAmoeba or PairHippo disabled bitorsion terms
+
+  int tmp;
+  int flag = *((int *) pair->extract("bitorsion_flag",tmp));
+  disable = flag ? 0 : 1;
 
   // constant
 
@@ -324,7 +326,7 @@ void FixAmoebaBiTorsion::post_force(int vflag)
   int nx,ny,nlo,nhi,nt;
   int xlo,ylo;
   int pos1,pos2;
-  double e,fgrp,sign;
+  double e,fgrp,sign,dot;
   double angle1,angle2;
   double value1,value2;
   double cosine1,cosine2;
@@ -377,11 +379,19 @@ void FixAmoebaBiTorsion::post_force(int vflag)
   int eflag = eflag_caller;
   ev_init(eflag,vflag);
 
+  // set current ptrs to PairAmoeba amtype and atomic_num
+
+  int tmp;
+  amtype = (int *) pair->extract("amtype",tmp);
+  atomic_num = (int *) pair->extract("atomic_num",tmp);
+
+  // loop over local bitorsions
+
   double **x = atom->x;
   double **f = atom->f;
   int nlocal = atom->nlocal;
 
-  //printf("Nbitorsions %d\n",nbitorsion_list);
+  printf("Nbitorsions %d\n",nbitorsion_list);
 
   for (int n = 0; n < nbitorsion_list; n++) {
 
@@ -451,16 +461,16 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     cosine1 = (xt*xu + yt*yu + zt*zu) / rtru;
     cosine1 = MIN(1.0,MAX(-1.0,cosine1));
     angle1 = radian2degree * acos(cosine1);
-    sign = xba*xu + yba*yu + zba*zu;
-    if (sign < 0.0) angle1 = -angle1;
+    dot = xba*xu + yba*yu + zba*zu;
+    if (dot < 0.0) angle1 = -angle1;
     value1 = angle1;
 
     rdc = sqrt(xdc*xdc + ydc*ydc + zdc*zdc);
     cosine2 = (xu*xv + yu*yv + zu*zv) / rurv;
     cosine2 = MIN(1.0,MAX(-1.0,cosine2));
     angle2 = radian2degree * acos(cosine2);
-    sign = xcb*xv + ycb*yv + zcb*zv;
-    if (sign < 0.0) angle2 = -angle2;
+    dot = xcb*xv + ycb*yv + zcb*zv;
+    if (dot < 0.0) angle2 = -angle2;
     value2 = angle2;
 
     if (n == 0)
@@ -562,7 +572,8 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     engfraction = e * onefifth;
 
     if (n == 0)
-      printf("  post-bcuint1 dedang12 %g %g eng %g\n",dedang1,dedang2,e);
+      printf("  post-bcuint1 sign %g dedang12 %g %g eng %g\n",
+             sign,dedang1,dedang2,e);
 
     // chain rule terms for first angle derivative components
 
@@ -1275,11 +1286,85 @@ void FixAmoebaBiTorsion::cytsys(int n, double *dm, double *du,
 }
 
 /* ----------------------------------------------------------------------
+   chkttor tests the attached atoms at a torsion-torsion central
+   site and inverts the angle values if the site is chiral
 ------------------------------------------------------------------------- */
 
 void FixAmoebaBiTorsion::chkttor(int ib, int ic, int id,
                                  double &sign, double &value1, double &value2)
 {
+  int i,ia,ilocal,jlocal,klocal,jtype,ktype;
+  tagint j,k,m;
+  double xac,yac,zac;
+  double xbc,ybc,zbc;
+  double xdc,ydc,zdc;
+  double c1,c2,c3,vol;
+
+  // test for chirality at the central torsion-torsion site
+
+  sign = 1.0;
+  if (atom->nspecial[ic][0] != 4) return;
+
+  tagint **special = atom->special;
+  tagint *tag = atom->tag;
+
+  // j,k,m are atom IDs
+
+  j = 0;
+  for (i = 0; i < 4; i++) {
+    m = special[ic][i];
+    if (m != tag[ib] && m != tag[id]) {
+      if (j == 0) j = m;
+      else k = m;
+    }
+  }
+
+  // convert atom IDs j,k to local indices jlocal,klocal closest to atom IC
+
+  jlocal = atom->map(j);
+  jlocal = domain->closest_image(ic,jlocal);
+  jtype = amtype[jlocal];
+
+  klocal = atom->map(k);
+  klocal = domain->closest_image(ic,klocal);
+  ktype = amtype[klocal];
+
+  // atom ilocal = jlocal or klocal (or -1)
+  // set atom IA = ilocal
+
+  ilocal = -1;
+  if (jtype > ktype) ilocal = jlocal;
+  if (ktype > jtype) ilocal = klocal;
+  if (atomic_num[jtype] > atomic_num[ktype]) ilocal = jlocal;
+  if (atomic_num[ktype] > atomic_num[jtype]) ilocal = klocal;
+  if (ilocal < 0) return;
+  ia = ilocal;
+
+  // compute the signed parallelpiped volume at central site
+
+  double **x = atom->x;
+
+  xac = x[ia][0] - x[ic][0];
+  yac = x[ia][1] - x[ic][1];
+  zac = x[ia][2] - x[ic][2];
+  xbc = x[ib][0] - x[ic][0];
+  ybc = x[ib][1] - x[ic][1];
+  zbc = x[ib][2] - x[ic][2];
+  xdc = x[id][0] - x[ic][0];
+  ydc = x[id][1] - x[ic][1];
+  zdc = x[id][2] - x[ic][2];
+  c1 = ybc*zdc - zbc*ydc;
+  c2 = ydc*zac - zdc*yac;
+  c3 = yac*zbc - zac*ybc;
+  vol = xac*c1 + xbc*c2 + xdc*c3;
+
+  // invert the angle values if chirality has an inverted sign
+  
+  if (vol < 0.0) {
+    sign = -1.0;
+    value1 = -value1;
+    value2 = -value2;
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -1301,6 +1386,9 @@ void FixAmoebaBiTorsion::bcuint1(double *y, double *y1,
 
   bcucof(y,y1,y2,y12,x1u-x1l,x2u-x2l,c);
 
+  //printf("    bcuint1: c[1][1] %g c[4][1] %g c[1][4] %g c[4][4] %g\n",
+  //       c[0][0],c[3][0],c[0][3],c[3][3]);
+
   double t = (x1-x1l) / (x1u-x1l);
   double u = (x2-x2l) / (x2u-x2l);
 
@@ -1314,6 +1402,8 @@ void FixAmoebaBiTorsion::bcuint1(double *y, double *y1,
 
   ansy1 /= x1u-x1l;
   ansy2 /= x2u-x2l;
+
+  //printf("    bcuint1: t u %g %g ansy %g ansy12 %g %g\n",t,u,ansy,ansy1,ansy2);
 }
 
 /* ----------------------------------------------------------------------
@@ -1340,6 +1430,12 @@ void FixAmoebaBiTorsion::bcucof(double *y, double *y1, double *y2, double *y12,
     x[i+12] = y12[i] * d1d2;
   }
 
+  //printf("    bcucof: x[1] %g x[5] %g x[9] %g x[13] %g\n",
+  //      x[0],x[4],x[8],x[12]);
+
+  //printf("    bcucof: WT[3][1] %g WT[16][2] %g WT[7][5] %g\n",
+  //      WT[2][0],WT[15][1],WT[6][4]);
+
   // matrix multiply by the stored weight table
 
   for (i = 0; i < 16; i++) {
@@ -1349,6 +1445,9 @@ void FixAmoebaBiTorsion::bcucof(double *y, double *y1, double *y2, double *y12,
     cl[i] = xx;
   }
 
+  //printf("    bcucof: cl[1] %g cl[5] %g cl[9] %g cl[13] %g\n",
+  //       cl[0],cl[4],cl[8],cl[12]);
+
   // unpack the result into the coefficient table
 
   j = 0;
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
index 49a7b5b7ec..c27fa8e547 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.h
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -97,6 +97,11 @@ class FixAmoebaBiTorsion : public Fix {
   double **ttx,**tty,**tbf;
   double **tbx,**tby,**tbxy;
 
+  // data from PairAmoeba
+
+  class Pair *pair;
+  int *amtype,*atomic_num;
+
   // local methods
 
   void read_grid_data(char *);
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 6869aa57e4..0c9f6f8b6e 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -2078,6 +2078,10 @@ void PairAmoeba::mix()
 void *PairAmoeba::extract(const char *str, int &dim)
 {
   dim = 0;
+
+  if (strcmp(str,"amtype") == 0) return (void *) amtype;
+  if (strcmp(str,"atomic_num") == 0) return (void *) atomic_num;
+
   if (strcmp(str,"bond_flag") == 0) return (void *) &bond_flag;
   if (strcmp(str,"angle_flag") == 0) return (void *) &angle_flag;
   if (strcmp(str,"dihedral_flag") == 0) return (void *) &dihedral_flag;

From f7cdfdd884499cba6ce4a762edc5908b12f74028 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 22 Apr 2022 16:03:48 -0600
Subject: [PATCH 148/585] remove debug in bitorsion

---
 examples/amoeba/in.ubiquitin        |  4 +-
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 73 -----------------------------
 2 files changed, 2 insertions(+), 75 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index e8516dc09c..09df9aa5df 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -29,7 +29,7 @@ read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pit pitorsions PiTorsions &
                 fix bit bitorsions BiTorsions
 
-pair_style      amoeba include bitorsion
+pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
@@ -50,5 +50,5 @@ run             0
 
 #fix             1 all nve
 
-#thermo          1
+#thermo          10
 #run             100
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 8714d263d4..762a84ae2e 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -391,8 +391,6 @@ void FixAmoebaBiTorsion::post_force(int vflag)
   double **f = atom->f;
   int nlocal = atom->nlocal;
 
-  printf("Nbitorsions %d\n",nbitorsion_list);
-
   for (int n = 0; n < nbitorsion_list; n++) {
 
     ia = bitorsion_list[n][0];
@@ -402,14 +400,6 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     ie = bitorsion_list[n][4];
     btype = bitorsion_list[n][5];
 
-    if (n == 0)
-      printf("BITORSION: abcde %d %d %d %d %d\n",
-             atom->tag[ia],
-             atom->tag[ib],
-             atom->tag[ic],
-             atom->tag[id],
-             atom->tag[ie]);
-
     xia = x[ia][0];
     yia = x[ia][1];
     zia = x[ia][2];
@@ -473,19 +463,12 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     if (dot < 0.0) angle2 = -angle2;
     value2 = angle2;
 
-    if (n == 0)
-      printf("  angle1 %g angle2 %g value1 %g value2 %g\n",
-             angle1,angle2,value1,value2);
-
     // check for inverted chirality at the central atom
     // inputs = ib,ic,id
     // outputs = sign,value1,value2
 
     chkttor(ib,ic,id,sign,value1,value2);
 
-    if (n == 0)
-      printf("  post-chktor: value1 %g value2 %g\n",value1,value2);
-
     // 2 binary searches to find location of angles 1,2 in grid
     // ttx,tty are 0-indexed here, 1-indexed in Tinker
     // xlo,ylo = final location, each one less than in Tinker
@@ -512,9 +495,6 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     }
     ylo = nlo;
 
-    if (n == 0)
-      printf("  xlo/ylo: %d %d\n",xlo,ylo);
-
     // fill ftt,ft1,ft2,ft12 vecs with spline coeffs near xlo,ylo grid pt
     // ttx,tty,tbf,tbx,tby,tbxy are 0-indexed here, 1-indexed in Tinker
     // xlo,ylo,pos1,pos2 are all one less than in Tinker
@@ -547,20 +527,9 @@ void FixAmoebaBiTorsion::post_force(int vflag)
     ft12[2] = tbxy[btype][pos2+1];
     ft12[3] = tbxy[btype][pos2];
 
-    if (n == 0)
-      printf("  pre-bcuint1 x1l %g xlu %g y1l %g y1u %g pos12 %d %d\n",
-             x1l,x1u,y1l,y1u,pos1,pos2);
-
     // bicuint1() uses bicubic interpolation to compute interpolated values
     // outputs = e,dedang1,dedang2
 
-    if (n == 0) {
-      printf("  ftt %g %g %g %g\n",ftt[0],ftt[1],ftt[2],ftt[3]);
-      printf("  ft1 %g %g %g %g\n",ft1[0],ft1[1],ft1[2],ft1[3]);
-      printf("  ft2 %g %g %g %g\n",ft2[0],ft2[1],ft2[2],ft2[3]);
-      printf("  ft12 %g %g %g %g\n",ft12[0],ft12[1],ft12[2],ft12[3]);
-    }
-
     bcuint1(ftt,ft1,ft2,ft12,x1l,x1u,y1l,y1u,value1,value2,
             e,dedang1,dedang2);
 
@@ -571,10 +540,6 @@ void FixAmoebaBiTorsion::post_force(int vflag)
 
     engfraction = e * onefifth;
 
-    if (n == 0)
-      printf("  post-bcuint1 sign %g dedang12 %g %g eng %g\n",
-             sign,dedang1,dedang2,e);
-
     // chain rule terms for first angle derivative components
 
     xca = xic - xia;
@@ -636,9 +601,6 @@ void FixAmoebaBiTorsion::post_force(int vflag)
 
     // increment the torsion-torsion energy and gradient
 
-    if (n == 0)
-      printf("  forceA dedia %g %g %g\n",dedxia,dedyia,dedzia);
-
     if (ia < nlocal) {
       ebitorsion += engfraction;
       f[ia][0] -= dedxia;
@@ -646,12 +608,6 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       f[ia][2] -= dedzia;
     }
 
-    if (n == 0)
-      printf("  forceB dedib %g %g %g\n",
-             dedxib+dedxib2,
-             dedyib+dedyib2,
-             dedzib+dedzib2);
-
     if (ib < nlocal) {
       ebitorsion += engfraction;
       f[ib][0] -= dedxib + dedxib2;
@@ -659,12 +615,6 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       f[ib][2] -= dedzib + dedzib2;
     }
 
-    if (n == 0)
-      printf("  forceC dedic %g %g %g\n",
-             dedxic+dedxic2,
-             dedyic+dedyic2,
-             dedzic+dedzic2);
-
     if (ic < nlocal) {
       ebitorsion += engfraction;
       f[ic][0] -= dedxic + dedxic2;
@@ -672,12 +622,6 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       f[ic][2] -= dedzic + dedzic2;
     }
 
-    if (n == 0)
-      printf("  forceD dedid %g %g %g\n",
-             dedxid+dedxid2,
-             dedyid+dedyid2,
-             dedzid+dedzid2);
-
     if (id < nlocal) {
       ebitorsion += engfraction;
       f[id][0] -= dedxid + dedxid2;
@@ -685,9 +629,6 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       f[id][2] -= dedzid + dedzid2;
     }
 
-    if (n == 0)
-      printf("  forceE dedie %g %g %g\n",dedxie2,dedyie2,dedzie2);
-
     if (ie < nlocal) {
       ebitorsion += engfraction;
       f[ie][0] -= dedxie2;
@@ -1386,9 +1327,6 @@ void FixAmoebaBiTorsion::bcuint1(double *y, double *y1,
 
   bcucof(y,y1,y2,y12,x1u-x1l,x2u-x2l,c);
 
-  //printf("    bcuint1: c[1][1] %g c[4][1] %g c[1][4] %g c[4][4] %g\n",
-  //       c[0][0],c[3][0],c[0][3],c[3][3]);
-
   double t = (x1-x1l) / (x1u-x1l);
   double u = (x2-x2l) / (x2u-x2l);
 
@@ -1402,8 +1340,6 @@ void FixAmoebaBiTorsion::bcuint1(double *y, double *y1,
 
   ansy1 /= x1u-x1l;
   ansy2 /= x2u-x2l;
-
-  //printf("    bcuint1: t u %g %g ansy %g ansy12 %g %g\n",t,u,ansy,ansy1,ansy2);
 }
 
 /* ----------------------------------------------------------------------
@@ -1430,12 +1366,6 @@ void FixAmoebaBiTorsion::bcucof(double *y, double *y1, double *y2, double *y12,
     x[i+12] = y12[i] * d1d2;
   }
 
-  //printf("    bcucof: x[1] %g x[5] %g x[9] %g x[13] %g\n",
-  //      x[0],x[4],x[8],x[12]);
-
-  //printf("    bcucof: WT[3][1] %g WT[16][2] %g WT[7][5] %g\n",
-  //      WT[2][0],WT[15][1],WT[6][4]);
-
   // matrix multiply by the stored weight table
 
   for (i = 0; i < 16; i++) {
@@ -1445,9 +1375,6 @@ void FixAmoebaBiTorsion::bcucof(double *y, double *y1, double *y2, double *y12,
     cl[i] = xx;
   }
 
-  //printf("    bcucof: cl[1] %g cl[5] %g cl[9] %g cl[13] %g\n",
-  //       cl[0],cl[4],cl[8],cl[12]);
-
   // unpack the result into the coefficient table
 
   j = 0;

From 78aec491ff871ca2135b3861cd34f40b80ab89ca Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 22 Apr 2022 17:32:26 -0600
Subject: [PATCH 149/585] Minor tweaks

---
 examples/snap/grid.local.py | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/examples/snap/grid.local.py b/examples/snap/grid.local.py
index 8b8cb99d66..414558b79b 100755
--- a/examples/snap/grid.local.py
+++ b/examples/snap/grid.local.py
@@ -82,9 +82,11 @@ bgridlocalnrows = lmp.extract_compute("bgridlocal", LMP_STYLE_LOCAL, LMP_SIZE_RO
 print("bgridlocal nrows = ",bgridlocalnrows)
 bgridlocalncols = lmp.extract_compute("bgridlocal", LMP_STYLE_LOCAL, LMP_SIZE_COLS)
 print("bgridlocal ncols = ",bgridlocalncols)
-bgridlocalptr = lmp.extract_compute("bgridlocal", LMP_STYLE_LOCAL, LMP_TYPE_ARRAY)
-print("bgridlocal = ",bgridlocalptr)
-print("bgridlocal[0][0] = ",bgridlocalptr[5][10])
+
+if bgridlocalnrows > 0:
+    bgridlocalptr = lmp.extract_compute("bgridlocal", LMP_STYLE_LOCAL, LMP_TYPE_ARRAY)
+    print("bgridlocal = ",bgridlocalptr)
+    print("bgridlocal[0][0] = ",bgridlocalptr[5][10])
 
 # print out the LAMMPS array to a file
 

From 221142a36d38bda6504b7eda906da37b152ace07 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 28 Apr 2022 17:12:01 -0600
Subject: [PATCH 150/585] sign flips for virial terms

---
 src/AMOEBA/amoeba_charge_transfer.cpp | 12 ++---
 src/AMOEBA/amoeba_dispersion.cpp      | 18 +++----
 src/AMOEBA/amoeba_hal.cpp             | 12 ++---
 src/AMOEBA/amoeba_multipole.cpp       | 38 +++++++-------
 src/AMOEBA/amoeba_polar.cpp           | 72 +++++++++++++--------------
 src/AMOEBA/amoeba_repulsion.cpp       | 24 ++++-----
 src/AMOEBA/angle_amoeba.cpp           |  8 ++-
 src/AMOEBA/fix_amoeba_pitorsion.cpp   | 12 ++---
 src/AMOEBA/improper_amoeba.cpp        |  6 ++-
 9 files changed, 105 insertions(+), 97 deletions(-)

diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
index 1d395e9924..3ab5171d93 100644
--- a/src/AMOEBA/amoeba_charge_transfer.cpp
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -155,12 +155,12 @@ void PairAmoeba::charge_transfer()
       vyz = zr * frcy;
       vzz = zr * frcz;
 
-      virqxfer[0] += vxx;
-      virqxfer[1] += vyy;
-      virqxfer[2] += vzz;
-      virqxfer[3] += vxy;
-      virqxfer[4] += vxz;
-      virqxfer[5] += vyz;
+      virqxfer[0] -= vxx;
+      virqxfer[1] -= vyy;
+      virqxfer[2] -= vzz;
+      virqxfer[3] -= vxy;
+      virqxfer[4] -= vxz;
+      virqxfer[5] -= vyz;
 
       // energy = e
       // virial = 6-vec vir
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index a3cd114ae4..1969a3bf33 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -219,12 +219,12 @@ void PairAmoeba::dispersion_real()
       vzy = zr * dedy;
       vzz = zr * dedz;
 
-      virdisp[0] += vxx;
-      virdisp[1] += vyy;
-      virdisp[2] += vzz;
-      virdisp[3] += vyx;
-      virdisp[4] += vzx;
-      virdisp[5] += vzy;
+      virdisp[0] -= vxx;
+      virdisp[1] -= vyy;
+      virdisp[2] -= vzz;
+      virdisp[3] -= vyx;
+      virdisp[4] -= vzx;
+      virdisp[5] -= vzy;
 
       // energy = e
       // virial = 6-vec vir
@@ -418,8 +418,8 @@ void PairAmoeba::dispersion_kspace()
 
   if (me == 0) {
     edisp -= term;
-    virdisp[0] += term;
-    virdisp[1] += term;
-    virdisp[2] += term;
+    virdisp[0] -= term;
+    virdisp[1] -= term;
+    virdisp[2] -= term;
   }
 }
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index 01123251e7..561a2869a2 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -195,12 +195,12 @@ void PairAmoeba::hal()
       vzy = zr * dedy;
       vzz = zr * dedz;
 
-      virhal[0] += vxx;
-      virhal[1] += vyy;
-      virhal[2] += vzz;
-      virhal[3] += vyx;
-      virhal[4] += vzx;
-      virhal[5] += vzy;
+      virhal[0] -= vxx;
+      virhal[1] -= vyy;
+      virhal[2] -= vzz;
+      virhal[3] -= vyx;
+      virhal[4] -= vzx;
+      virhal[5] -= vzy;
 
       // energy = e
       // virial = 6-vec vir
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 5f66f41deb..3e19f89233 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -533,12 +533,12 @@ void PairAmoeba::multipole_real()
       vyz = -0.5 * (zr*frcy+yr*frcz);
       vzz = -zr * frcz;
 
-      virmpole[0] += vxx;
-      virmpole[1] += vyy;
-      virmpole[2] += vzz;
-      virmpole[3] += vxy;
-      virmpole[4] += vxz;
-      virmpole[5] += vyz;
+      virmpole[0] -= vxx;
+      virmpole[1] -= vyy;
+      virmpole[2] -= vzz;
+      virmpole[3] -= vxy;
+      virmpole[4] -= vxz;
+      virmpole[5] -= vyz;
 
       // energy = e
       // virial = 6-vec vir
@@ -583,12 +583,12 @@ void PairAmoeba::multipole_real()
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
     vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
 
-    virmpole[0] += vxx;
-    virmpole[1] += vyy;
-    virmpole[2] += vzz;
-    virmpole[3] += vxy;
-    virmpole[4] += vxz;
-    virmpole[5] += vyz;
+    virmpole[0] -= vxx;
+    virmpole[1] -= vyy;
+    virmpole[2] -= vzz;
+    virmpole[3] -= vxy;
+    virmpole[4] -= vxz;
+    virmpole[5] -= vyz;
   }
 }
 
@@ -781,7 +781,6 @@ void PairAmoeba::multipole_kspace()
     for (k = 0; k < 20; k++)
       fphi[i][k] *= felec;
   }
-  //printf("fphi elec %e %e %e %e \n",fphi[0][0],fphi[0][1],fphi[0][2],fphi[0][3]);
 
   // convert field from fractional to Cartesian
 
@@ -811,7 +810,6 @@ void PairAmoeba::multipole_kspace()
     f[i][2] -= h3;
   }
   empole += 0.5*e;
-  //printf("mpole_force %g %g %g \n", f[0][0], f[0][1], f[0][2]);
 
   // augment the permanent multipole virial contributions
 
@@ -878,12 +876,12 @@ void PairAmoeba::multipole_kspace()
 
   // increment total internal virial tensor components
 
-  virmpole[0] += vxx;
-  virmpole[1] += vyy;
-  virmpole[2] += vzz;
-  virmpole[3] += vxy;
-  virmpole[4] += vxz;
-  virmpole[5] += vyz;
+  virmpole[0] -= vxx;
+  virmpole[1] -= vyy;
+  virmpole[2] -= vzz;
+  virmpole[3] -= vxy;
+  virmpole[4] -= vxz;
+  virmpole[5] -= vyz;
 
   // free local memory
 
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index da84053f0d..d067fd5dc0 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -129,12 +129,12 @@ void PairAmoeba::polar()
     vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
 
-    virpolar[0] += vxx;
-    virpolar[1] += vyy;
-    virpolar[2] += vzz;
-    virpolar[3] += vxy;
-    virpolar[4] += vxz;
-    virpolar[5] += vyz;
+    virpolar[0] -= vxx;
+    virpolar[1] -= vyy;
+    virpolar[2] -= vzz;
+    virpolar[3] -= vxy;
+    virpolar[4] -= vxz;
+    virpolar[5] -= vyz;
   }
 
   // clean up
@@ -1155,12 +1155,12 @@ void PairAmoeba::polar_real()
       vyz = 0.5 * (zr*frcy+yr*frcz);
       vzz = zr * frcz;
 
-      virpolar[0] += vxx;
-      virpolar[1] += vyy;
-      virpolar[2] += vzz;
-      virpolar[3] += vxy;
-      virpolar[4] += vxz;
-      virpolar[5] += vyz;
+      virpolar[0] -= vxx;
+      virpolar[1] -= vyy;
+      virpolar[2] -= vzz;
+      virpolar[3] -= vxy;
+      virpolar[4] -= vxz;
+      virpolar[5] -= vyz;
 
       // energy = e
       // virial = 6-vec vir
@@ -1224,12 +1224,12 @@ void PairAmoeba::polar_real()
     vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
 
-    virpolar[0] += vxx;
-    virpolar[1] += vyy;
-    virpolar[2] += vzz;
-    virpolar[3] += vxy;
-    virpolar[4] += vxz;
-    virpolar[5] += vyz;
+    virpolar[0] -= vxx;
+    virpolar[1] -= vyy;
+    virpolar[2] -= vzz;
+    virpolar[3] -= vxy;
+    virpolar[4] -= vxz;
+    virpolar[5] -= vyz;
   }
 }
 
@@ -2125,12 +2125,12 @@ void PairAmoeba::polar_kspace()
             qgrid[k3][k2][k1][1]*qgrip[k3][k2][k1][1];
           eterm = 0.5 * felec * expterm * struc2;
           vterm = (2.0/hsq) * (1.0-term) * eterm;
-          virpolar[0] += h1*h1*vterm - eterm;
-          virpolar[1] += h2*h2*vterm - eterm;
-          virpolar[2] += h3*h3*vterm - eterm;
-          virpolar[3] += h1*h2*vterm;
-          virpolar[4] += h1*h3*vterm;
-          virpolar[5] += h2*h3*vterm;
+          virpolar[0] -= h1*h1*vterm - eterm;
+          virpolar[1] -= h2*h2*vterm - eterm;
+          virpolar[2] -= h3*h3*vterm - eterm;
+          virpolar[3] -= h1*h2*vterm;
+          virpolar[4] -= h1*h3*vterm;
+          virpolar[5] -= h2*h3*vterm;
         }
       }
 
@@ -2189,12 +2189,12 @@ void PairAmoeba::polar_kspace()
             qgrid[k3][k2][k1][1]*qgrip[k3][k2][k1][1];
           eterm = 0.5 * felec * expterm * struc2;
           vterm = (2.0/hsq) * (1.0-term) * eterm;
-          virpolar[0] += h1*h1*vterm - eterm;
-          virpolar[1] += h2*h2*vterm - eterm;
-          virpolar[2] += h3*h3*vterm - eterm;
-          virpolar[3] += h1*h2*vterm;
-          virpolar[4] += h1*h3*vterm;
-          virpolar[5] += h2*h3*vterm;
+          virpolar[0] -= h1*h1*vterm - eterm;
+          virpolar[1] -= h2*h2*vterm - eterm;
+          virpolar[2] -= h3*h3*vterm - eterm;
+          virpolar[3] -= h1*h2*vterm;
+          virpolar[4] -= h1*h3*vterm;
+          virpolar[5] -= h2*h3*vterm;
         }
       }
     }
@@ -2203,12 +2203,12 @@ void PairAmoeba::polar_kspace()
 
   // increment the total internal virial tensor components
 
-  virpolar[0] += vxx;
-  virpolar[1] += vyy;
-  virpolar[2] += vzz;
-  virpolar[3] += vxy;
-  virpolar[4] += vxz;
-  virpolar[5] += vyz;
+  virpolar[0] -= vxx;
+  virpolar[1] -= vyy;
+  virpolar[2] -= vzz;
+  virpolar[3] -= vxy;
+  virpolar[4] -= vxz;
+  virpolar[5] -= vyz;
 
   // deallocation of local arrays, some from induce
 
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index a0694aeef4..c2bd490715 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -361,12 +361,12 @@ void PairAmoeba::repulsion()
       vyz = -0.5 * (zr*frcy+yr*frcz);
       vzz = -zr * frcz;
 
-      virrepulse[0] += vxx;
-      virrepulse[1] += vyy;
-      virrepulse[2] += vzz;
-      virrepulse[3] += vxy;
-      virrepulse[4] += vxz;
-      virrepulse[5] += vyz;
+      virrepulse[0] -= vxx;
+      virrepulse[1] -= vyy;
+      virrepulse[2] -= vzz;
+      virrepulse[3] -= vxy;
+      virrepulse[4] -= vxz;
+      virrepulse[5] -= vyz;
 
       // energy = e
       // virial = 6-vec vir
@@ -414,12 +414,12 @@ void PairAmoeba::repulsion()
     vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
 
-    virrepulse[0] += vxx;
-    virrepulse[1] += vyy;
-    virrepulse[2] += vzz;
-    virrepulse[3] += vxy;
-    virrepulse[4] += vxz;
-    virrepulse[5] += vyz;
+    virrepulse[0] -= vxx;
+    virrepulse[1] -= vyy;
+    virrepulse[2] -= vzz;
+    virrepulse[3] -= vxy;
+    virrepulse[4] -= vxz;
+    virrepulse[5] -= vyz;
 
     // virial = 6-vec vir
     // NOTE: add tally function
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 98ee1953da..bb85783b6e 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -416,7 +416,13 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
     f[i4][2] -= f4[2];
   }
 
-  if (evflag) ev_tally4(i1,i2,i3,14,nlocal,newton_bond,eangle,f1,f2,f3,f4);
+  if (evflag) {
+    f1[0] = -f1[0]; f1[1] = -f1[1]; f1[2] = -f1[2]; 
+    f2[0] = -f2[0]; f2[1] = -f2[1]; f2[2] = -f2[2]; 
+    f3[0] = -f3[0]; f3[1] = -f3[1]; f3[2] = -f3[2]; 
+    f4[0] = -f4[0]; f4[1] = -f4[1]; f4[2] = -f4[2]; 
+    ev_tally4(i1,i2,i3,14,nlocal,newton_bond,eangle,f1,f2,f3,f4);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index 369c191963..eb4223e43b 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -555,12 +555,12 @@ void FixAmoebaPiTorsion::post_force(int vflag)
       vxterm = dedxid + dedxia + dedxib;
       vyterm = dedyid + dedyia + dedyib;
       vzterm = dedzid + dedzia + dedzib;
-      v[0] = xdc*vxterm + xcp*dedxip - xqd*dedxiq;
-      v[1] = ydc*vyterm + ycp*dedyip - yqd*dedyiq;
-      v[2] = zdc*vzterm + zcp*dedzip - zqd*dedziq;
-      v[3] = ydc*vxterm + ycp*dedxip - yqd*dedxiq;
-      v[4] = zdc*vxterm + zcp*dedxip - zqd*dedxiq;
-      v[5] = zdc*vyterm + zcp*dedyip - zqd*dedyiq;
+      v[0] = -xdc*vxterm - xcp*dedxip + xqd*dedxiq;
+      v[1] = -ydc*vyterm - ycp*dedyip + yqd*dedyiq;
+      v[2] = -zdc*vzterm - zcp*dedzip + zqd*dedziq;
+      v[3] = -ydc*vxterm - ycp*dedxip + yqd*dedxiq;
+      v[4] = -zdc*vxterm - zcp*dedxip + zqd*dedxiq;
+      v[5] = -zdc*vyterm - zcp*dedyip + zqd*dedyiq;
 
       ev_tally(nlist,list,6.0,e,v);
     }
diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index 63409dd1ab..c985386019 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -227,9 +227,13 @@ void ImproperAmoeba::compute(int eflag, int vflag)
       f[ic][2] -= fc[2];
     }
 
-    if (evflag)
+    if (evflag) {
+      fd[0] = -fd[0]; fd[1] = -fd[1]; fd[2] = -fd[2]; 
+      fa[0] = -fa[0]; fa[1] = -fa[1]; fa[2] = -fa[2]; 
+      fc[0] = -fc[0]; fc[1] = -fc[1]; fc[2] = -fc[2]; 
       ev_tally(id,ib,ia,ic,nlocal,newton_bond,e,fd,fa,fc,
                xdb,ydb,zdb,xab,yab,zab,xic-xia,yic-yia,zic-zia);
+    }
   }
 }
 

From 171b1020250f829043bba82c057ae31c133ad720 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 19 Apr 2022 16:46:21 -0400
Subject: [PATCH 151/585] AMOEBA package has a "hard" dependency on KSPACE

---
 cmake/CMakeLists.txt  |  1 +
 src/AMOEBA/Install.sh | 40 ++++++++++++++++++++++++++++++++++++++++
 2 files changed, 41 insertions(+)
 create mode 100644 src/AMOEBA/Install.sh

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 0b57eae4f4..1eb7f5f60f 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -329,6 +329,7 @@ pkg_depends(MPIIO MPI)
 pkg_depends(ATC MANYBODY)
 pkg_depends(LATBOLTZ MPI)
 pkg_depends(SCAFACOS MPI)
+pkg_depends(AMOEBA KSPACE)
 pkg_depends(DIELECTRIC KSPACE)
 pkg_depends(DIELECTRIC EXTRA-PAIR)
 pkg_depends(CG-DNA MOLECULE)
diff --git a/src/AMOEBA/Install.sh b/src/AMOEBA/Install.sh
new file mode 100644
index 0000000000..a4032d781e
--- /dev/null
+++ b/src/AMOEBA/Install.sh
@@ -0,0 +1,40 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# pair style amoeba calls KSPACE functions and requires FFT grid.
+
+if (test $1 = 1) then
+  if (test ! -e ../pppm.cpp) then
+    echo "Must install KSPACE package with AMOEBA package"
+    exit 1
+  fi
+fi
+
+for file in *.cpp *.h; do
+    action ${file}
+done

From 66f5cbb0702e5504b6d20318b18fec709b4ad387 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 23 Apr 2022 14:56:33 -0400
Subject: [PATCH 152/585] fix more tagint pointer bugs

---
 src/AMOEBA/atom_vec_amoeba.h | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/AMOEBA/atom_vec_amoeba.h b/src/AMOEBA/atom_vec_amoeba.h
index 4de18f7261..f7b559c74e 100644
--- a/src/AMOEBA/atom_vec_amoeba.h
+++ b/src/AMOEBA/atom_vec_amoeba.h
@@ -38,8 +38,7 @@ class AtomVecAmoeba : public AtomVec {
  private:
   int *num_bond,*num_angle,*num_dihedral,*num_improper;
   int **bond_type,**angle_type,**dihedral_type,**improper_type;
-  int **nspecial;
-  int *nspecial15;
+  int **nspecial, *nspecial15;
 
   int any_bond_negative,any_angle_negative,
     any_dihedral_negative,any_improper_negative;

From a2a6437575f01da0952ec55fb6ec544e6f0b7bad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 19 Apr 2022 16:48:14 -0400
Subject: [PATCH 153/585] simplify creation and lookup of fix store instances

---
 src/AMOEBA/pair_amoeba.cpp | 82 ++++++++++++--------------------------
 1 file changed, 26 insertions(+), 56 deletions(-)

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 0c9f6f8b6e..41b8dd5267 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -736,21 +736,14 @@ void PairAmoeba::init_style()
   // create a new fix STORE style for each atom's pole vector
   // id = "AMOEBA_pole", fix group = all
 
-  if (first_flag) {
-    int n = strlen("AMOEBA_pole") + 1;
-    id_pole = new char[n];
-    strcpy(id_pole,"AMOEBA_pole");
+  // TODO: shouldn't there be an instance_me added to the identifier
+  // in case there would be multiple pair style instances in a hybrid pair style?
 
-    char **newarg = new char*[6];
-    newarg[0] = id_pole;
-    newarg[1] = group->names[0];
-    newarg[2] = (char *) "STORE";
-    newarg[3] = (char *) "peratom";
-    newarg[4] = (char *) "1";
-    newarg[5] = (char *) "13";
-    modify->add_fix(6,newarg);
-    fixpole = (FixStore *) modify->fix[modify->nfix-1];
-    delete [] newarg;
+  Fix *myfix;
+  if (first_flag) {
+    id_pole = utils::strdup("AMOEBA_pole");
+    myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 13",id_pole,group->names[0]));
+    fixpole = dynamic_cast<FixStore *>(myfix);
   }
 
   // creation of per-atom storage
@@ -760,40 +753,15 @@ void PairAmoeba::init_style()
   // only if using preconditioner
 
   if (first_flag && use_pred) {
-    char ualt[8];
-    sprintf(ualt,"%d",maxualt);
+    id_udalt = utils::strdup("AMOEBA_udalt");
+    myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 {} 3",
+                                        id_udalt, group->names[0], maxualt));
+    fixudalt = dynamic_cast<FixStore *>(myfix);
 
-    int n = strlen("AMOEBA_udalt") + 1;
-    id_udalt = new char[n];
-    strcpy(id_udalt,"AMOEBA_udalt");
-
-    char **newarg = new char*[7];
-    newarg[0] = id_udalt;
-    newarg[1] = group->names[0];
-    newarg[2] = (char *) "STORE";
-    newarg[3] = (char *) "peratom";
-    newarg[4] = (char *) "1";
-    newarg[5] = ualt;
-    newarg[6] = (char *) "3";
-    modify->add_fix(7,newarg);
-    fixudalt = (FixStore *) modify->fix[modify->nfix-1];
-    delete [] newarg;
-
-    n = strlen("AMOEBA_upalt") + 1;
-    id_upalt = new char[n];
-    strcpy(id_udalt,"AMOEBA_upalt");
-
-    newarg = new char*[7];
-    newarg[0] = id_upalt;
-    newarg[1] = group->names[0];
-    newarg[2] = (char *) "STORE";
-    newarg[3] = (char *) "peratom";
-    newarg[4] = (char *) "1";
-    newarg[5] = ualt;
-    newarg[6] = (char *) "3";
-    modify->add_fix(7,newarg);
-    fixupalt = (FixStore *) modify->fix[modify->nfix-1];
-    delete [] newarg;
+    id_upalt = utils::strdup("AMOEBA_upalt");
+    myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 {} 3",
+                                        id_upalt, group->names[0], maxualt));
+    fixupalt = dynamic_cast<FixStore *>(myfix);
   }
 
   // create pages for storing pairwise data:
@@ -904,18 +872,20 @@ void PairAmoeba::init_style()
   // check for fixes which store persistent per-atom properties
 
   if (id_pole) {
-    int ifix = modify->find_fix(id_pole);
-    if (ifix < 0) error->all(FLERR,"Could not find pair amoeba fix ID");
-    fixpole = (FixStore *) modify->fix[ifix];
+    myfix = modify->get_fix_by_id(id_pole);
+    if (!myfix) error->all(FLERR,"Could not find internal pair amoeba fix STORE id {}", id_pole);
+    fixpole = dynamic_cast<FixStore *>(myfix);
+
   }
 
   if (id_udalt) {
-    int ifix = modify->find_fix(id_udalt);
-    if (ifix < 0) error->all(FLERR,"Could not find pair amoeba fix ID");
-    fixudalt = (FixStore *) modify->fix[ifix];
-    ifix = modify->find_fix(id_upalt);
-    if (ifix < 0) error->all(FLERR,"Could not find pair amoeba fix ID");
-    fixupalt = (FixStore *) modify->fix[ifix];
+    myfix = modify->get_fix_by_id(id_udalt);
+    if (!myfix) error->all(FLERR,"Could not find internal pair amoeba fix STORE id {}", id_udalt);
+    fixudalt = dynamic_cast<FixStore *>(myfix);
+
+    myfix = modify->get_fix_by_id(id_upalt);
+    if (!myfix) error->all(FLERR,"Could not find internal pair amoeba fix STORE id {}", id_upalt);
+    fixupalt = dynamic_cast<FixStore *>(myfix);
   }
 
   // assign hydrogen neighbors (redID) to each owned atom

From 723bf202c051bc4ba70d8136cf29c79bcfab6e96 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 19 Apr 2022 16:48:28 -0400
Subject: [PATCH 154/585] make use of utils::logmesg() and fmt::format

---
 src/AMOEBA/pair_amoeba.cpp | 172 ++++++++++++++++---------------------
 src/AMOEBA/pair_amoeba.h   |   2 +-
 2 files changed, 75 insertions(+), 99 deletions(-)

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 41b8dd5267..f8a0ceff70 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -156,9 +156,9 @@ PairAmoeba::~PairAmoeba()
     if (id_upalt) modify->delete_fix(id_upalt);
   }
 
-  delete [] id_pole;
-  delete [] id_udalt;
-  delete [] id_upalt;
+  delete[] id_pole;
+  delete[] id_udalt;
+  delete[] id_upalt;
 
   memory->destroy(xaxis2local);
   memory->destroy(yaxis2local);
@@ -218,14 +218,14 @@ PairAmoeba::~PairAmoeba()
   if (amoeba) deallocate_vdwl();
   deallocate_smallsize();
 
-  delete [] forcefield;
+  delete[] forcefield;
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
   }
 
-  delete [] factors;
+  delete[] factors;
 
   // DEBUG
 
@@ -475,32 +475,24 @@ void PairAmoeba::compute(int eflag, int vflag)
   MPI_Allreduce(&time_qxfer,&ave,1,MPI_DOUBLE,MPI_SUM,world);
   time_qxfer = ave/nprocs;
 
-  double time_amtot = time_init + time_hal + time_repulse + time_disp +
-    time_mpole + time_induce + time_polar + time_qxfer;
+  const double time_amtot = (time_init + time_hal + time_repulse + time_disp +
+                             time_mpole + time_induce + time_polar + time_qxfer) / 100.0;
 
   if (me == 0) {
     utils::logmesg(lmp,"\nAMEOBA/HIPPO timing info:\n");
-    utils::logmesg(lmp,"  Init   time: {:.6g} {:.6g}\n",
-                   time_init,time_init/time_amtot);
-    if (amoeba)
-      utils::logmesg(lmp,"  Hal    time: {:.6g} {:.6g}\n",
-                     time_hal,time_hal/time_amtot*100);
+    utils::logmesg(lmp,"  Init   time: {:.6g} {:.3g}%\n", time_init, time_init/time_amtot);
+    if (amoeba) {
+      utils::logmesg(lmp,"  Hal    time: {:.6g} {:.3g}%\n", time_hal, time_hal/time_amtot);
+    } else { // hippo
+      utils::logmesg(lmp,"  Repls  time: {:.6g} {:.3g}%\n", time_repulse, time_repulse/time_amtot);
+      utils::logmesg(lmp,"  Disp   time: {:.6g} {:.3g}%\n", time_disp, time_disp/time_amtot);
+    }
+    utils::logmesg(lmp,"  Mpole  time: {:.6g} {:.3g}%\n", time_mpole, time_mpole/time_amtot);
+    utils::logmesg(lmp,"  Induce time: {:.6g} {:.3g}%\n", time_induce, time_induce/time_amtot);
+    utils::logmesg(lmp,"  Polar  time: {:.6g} {:.3g}%\n", time_polar,time_polar/time_amtot);
     if (hippo)
-      utils::logmesg(lmp,"  Repls  time: {:.6g} {:.6g}\n",
-                     time_repulse,time_repulse/time_amtot*100);
-    if (hippo)
-      utils::logmesg(lmp,"  Disp   time: {:.6g} {:.6g}\n",
-                     time_disp,time_disp/time_amtot*100);
-    utils::logmesg(lmp,"  Mpole  time: {:.6g} {:.6g}\n",
-                   time_mpole,time_mpole/time_amtot*100);
-    utils::logmesg(lmp,"  Induce time: {:.6g} {:.6g}\n",
-                   time_induce,time_induce/time_amtot*100);
-    utils::logmesg(lmp,"  Polar  time: {:.6g} {:.6g}\n",
-                   time_polar,time_polar/time_amtot*100);
-    if (hippo)
-      utils::logmesg(lmp,"  Qxfer  time: {:.6g} {:.6g}\n",
-                     time_qxfer,time_qxfer/time_amtot*100);
-    utils::logmesg(lmp,"  Total  time: {:.6g}\n\n",time_amtot);
+      utils::logmesg(lmp,"  Qxfer  time: {:.6g} {:.6g}%\n", time_qxfer, time_qxfer/time_amtot);
+    utils::logmesg(lmp,"  Total  time: {:.6g}\n\n",time_amtot*100.0);
   }
 }
 
@@ -686,7 +678,7 @@ void PairAmoeba::init_style()
   // error checks
 
   if (!atom->q_flag)
-    error->all(FLERR,"Pair style amoeba/hippo requires atom attribute q");
+    error->all(FLERR,"Pair style {} requires atom attribute q", (amoeba) ? "amoeba" : "hippo");
   //if (!force->special_onefive)
   //  error->all(FLERR,"Pair style amoeba/hippo requires special_bonds one/five be set");
 
@@ -854,12 +846,7 @@ void PairAmoeba::init_style()
 
   // output FF settings to screen and logfile
 
-  if (first_flag) {
-    if (comm->me == 0) {
-      if (screen) print_settings(screen);
-      if (logfile) print_settings(logfile);
-    }
-  }
+  if (first_flag && (comm->me == 0)) print_settings();
 
   // all done with one-time initializations
 
@@ -940,99 +927,93 @@ void PairAmoeba::init_style()
   // open debug output files
   // names are hard-coded
 
-  if (me == 0) {
-    char fname[32];
-    sprintf(fname,"tmp.uind.kspace.%d",nprocs);
-    if (UIND_DEBUG) fp_uind = fopen(fname,"w");
-  }
+  if ((me == 0) && UIND_DEBUG)
+    fp_uind = fopen(fmt::format("tmp.uind.kspace.{}",nprocs).c_str(),"w");
 }
 
 /* ----------------------------------------------------------------------
    print settings to screen and logfile
 ------------------------------------------------------------------------- */
 
-void PairAmoeba::print_settings(FILE *fp)
+void PairAmoeba::print_settings()
 {
-  fprintf(fp,"AMOEBA/HIPPO force field settings\n");
+  std::string mesg = "AMOEBA/HIPPO force field settings\n";
 
   if (amoeba) {
     choose(HAL);
-    fprintf(fp,"  hal: cut %g taper %g vscale %g %g %g %g\n",
-            sqrt(off2),sqrt(cut2),
-            special_hal[1],special_hal[2],special_hal[3],special_hal[4]);
+    mesg += fmt::format("  hal: cut {} taper {} vscale {} {} {} {}\n",
+                        sqrt(off2),sqrt(cut2),
+                        special_hal[1],special_hal[2],special_hal[3],special_hal[4]);
   }
 
   if (hippo) {
     choose(REPULSE);
-    fprintf(fp,"  repulsion: cut %g taper %g rscale %g %g %g %g\n",
-            sqrt(off2),sqrt(cut2),
-            special_repel[1],special_repel[2],special_repel[3],special_repel[4]);
-  }
+    mesg += fmt::format("  repulsion: cut {} taper {} rscale {} {} {} {}\n",
+                        sqrt(off2),sqrt(cut2),
+                        special_repel[1],special_repel[2],special_repel[3],special_repel[4]);
 
-  if (hippo) {
     choose(QFER);
-    fprintf(fp,"  qxfer: cut %g taper %g mscale %g %g %g %g\n",
-            sqrt(off2),sqrt(cut2),
-            special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
-  }
+    mesg += fmt::format("  qxfer: cut {} taper {} mscale {} {} {} {}\n",
+                        sqrt(off2),sqrt(cut2),
+                        special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
 
-  if (hippo) {
     if (use_dewald) {
       choose(DISP_LONG);
-      fprintf(fp,"  dispersion: cut %g aewald %g bsorder %d "
-              "FFT %d %d %d dspscale %g %g %g %g\n",
-              sqrt(off2),aewald,bsdorder,ndfft1,ndfft2,ndfft3,
-              special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
+      mesg += fmt::format("  dispersion: cut {} aewald {} bsorder {} "
+                          "FFT {} {} {} dspscale {} {} {} {}\n",
+                          sqrt(off2),aewald,bsdorder,ndfft1,ndfft2,ndfft3,
+                          special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
     } else {
       choose(DISP);
-      fprintf(fp,"  dispersion: cut %g aewald %g dspscale %g %g %g %g\n",
-              sqrt(off2),aewald,
-              special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
+      mesg += fmt::format("  dispersion: cut {} aewald {} dspscale {} {} {} {}\n",
+                          sqrt(off2),aewald,
+                          special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
     }
   }
 
   if (use_ewald) {
     choose(MPOLE_LONG);
-    fprintf(fp,"  multipole: cut %g aewald %g bsorder %d "
-            "FFT %d %d %d mscale %g %g %g %g\n",
-            sqrt(off2),aewald,bseorder,nefft1,nefft2,nefft3,
-            special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+    mesg += fmt::format("  multipole: cut {} aewald {} bsorder {} "
+                        "FFT {} {} {} mscale {} {} {} {}\n",
+                        sqrt(off2),aewald,bseorder,nefft1,nefft2,nefft3,
+                        special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
   } else {
     choose(MPOLE);
-    fprintf(fp,"  multipole: cut %g aewald %g mscale %g %g %g %g\n",
-            sqrt(off2),aewald,
-            special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+    mesg += fmt::format("  multipole: cut {} aewald {} mscale {} {} {} {}\n",
+                        sqrt(off2),aewald,
+                        special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
   }
 
   if (use_ewald) {
     choose(POLAR_LONG);
-    fprintf(fp,"  polar: cut %g aewald %g bsorder %d FFT %d %d %d\n",
-            sqrt(off2),aewald,bsporder,nefft1,nefft2,nefft3);
-    fprintf(fp,"         pscale %g %g %g %g piscale %g %g %g %g "
-            "wscale %g %g %g %g d/u scale %g %g\n",
-            special_polar_pscale[1],special_polar_pscale[2],
-            special_polar_pscale[3],special_polar_pscale[4],
-            special_polar_piscale[1],special_polar_piscale[2],
-            special_polar_piscale[3],special_polar_piscale[4],
-            special_polar_wscale[1],special_polar_wscale[2],
-            special_polar_wscale[3],special_polar_wscale[4],
-            polar_dscale,polar_uscale);
+    mesg += fmt::format("  polar: cut {} aewald {} bsorder {} FFT {} {} {}\n",
+                        sqrt(off2),aewald,bsporder,nefft1,nefft2,nefft3);
+    mesg += fmt::format("         pscale {} {} {} {} piscale {} {} {} {} "
+                        "wscale {} {} {} {} d/u scale {} {}\n",
+                        special_polar_pscale[1],special_polar_pscale[2],
+                        special_polar_pscale[3],special_polar_pscale[4],
+                        special_polar_piscale[1],special_polar_piscale[2],
+                        special_polar_piscale[3],special_polar_piscale[4],
+                        special_polar_wscale[1],special_polar_wscale[2],
+                        special_polar_wscale[3],special_polar_wscale[4],
+                        polar_dscale,polar_uscale);
   } else {
     choose(POLAR);
-    fprintf(fp,"  polar: cut %g aewald %g\n",sqrt(off2),aewald);
-    fprintf(fp,"         pscale %g %g %g %g piscale %g %g %g %g "
-            "wscale %g %g %g %g d/u scale %g %g\n",
-            special_polar_pscale[1],special_polar_pscale[2],
-            special_polar_pscale[3],special_polar_pscale[4],
-            special_polar_piscale[1],special_polar_piscale[2],
-            special_polar_piscale[3],special_polar_piscale[4],
-            special_polar_wscale[1],special_polar_wscale[2],
-            special_polar_wscale[3],special_polar_wscale[4],
-            polar_dscale,polar_uscale);
+    mesg += fmt::format("  polar: cut {} aewald {}\n",sqrt(off2),aewald);
+    mesg += fmt::format("         pscale {} {} {} {} piscale {} {} {} {} "
+                        "wscale {} {} {} {} d/u scale {} {}\n",
+                        special_polar_pscale[1],special_polar_pscale[2],
+                        special_polar_pscale[3],special_polar_pscale[4],
+                        special_polar_piscale[1],special_polar_piscale[2],
+                        special_polar_piscale[3],special_polar_piscale[4],
+                        special_polar_wscale[1],special_polar_wscale[2],
+                        special_polar_wscale[3],special_polar_wscale[4],
+                        polar_dscale,polar_uscale);
   }
 
   choose(USOLV);
-  fprintf(fp,"  precondition: cut %g\n",sqrt(off2));
+  mesg += fmt::format("  precondition: cut {}\n",sqrt(off2));
+  utils::logmesg(lmp, mesg);
 }
 
 /* ----------------------------------------------------------------------
@@ -1678,12 +1659,7 @@ void PairAmoeba::assign_groups()
   bigint allbcount;
   MPI_Allreduce(&bcount,&allbcount,1,MPI_LMP_BIGINT,MPI_SUM,world);
 
-  if (comm->me == 0) {
-    if (screen)
-      fprintf(screen,"  AMOEBA/HIPPO group count: " BIGINT_FORMAT "\n",allbcount);
-    if (logfile)
-      fprintf(logfile,"  AMOEBA/HIPPO group count: " BIGINT_FORMAT "\n",allbcount);
-  }
+  if (comm->me == 0) utils::logmesg(lmp, "  AMOEBA/HIPPO group count: {}\n",allbcount);
 }
 
 /* ----------------------------------------------------------------------
@@ -2232,9 +2208,9 @@ void PairAmoeba::dump6(FILE *fp, const char *columns, double scale,
 
   if (me == 0) {
     fprintf(fp,"ITEM: TIMESTEP\n");
-    fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
+    fmt::print(fp,"{}\n",update->ntimestep);
     fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
-    fprintf(fp,BIGINT_FORMAT "\n",atom->natoms);
+    fmt::print(fp,"{}\n",atom->natoms);
     fprintf(fp,"ITEM: BOX BOUNDS %s\n",boundstr);
     fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[0],domain->boxhi[0]);
     fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[1],domain->boxhi[1]);
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 0057219b98..cd908ce534 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -405,7 +405,7 @@ class PairAmoeba : public Pair {
   // functions in pair_amoeba.cpp
 
   void allocate();
-  void print_settings(FILE *);
+  void print_settings();
 
   void initialize_vdwl();
   void allocate_vdwl();

From c086c20238e6ecc6a6027c6750ca2da0f9b55dbe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Apr 2022 20:04:25 -0400
Subject: [PATCH 155/585] reduce compiler warnings. adapt LAMMPS programming
 style

---
 src/AMOEBA/amoeba_charge_transfer.cpp |  5 -----
 src/AMOEBA/amoeba_dispersion.cpp      | 24 ++++++++++++------------
 src/AMOEBA/amoeba_file.cpp            | 11 ++++-------
 src/AMOEBA/amoeba_hal.cpp             | 12 +++---------
 src/AMOEBA/amoeba_kspace.cpp          | 12 ++----------
 src/AMOEBA/amoeba_multipole.cpp       | 18 ++++++------------
 6 files changed, 27 insertions(+), 55 deletions(-)

diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
index 3ab5171d93..7def2ec63d 100644
--- a/src/AMOEBA/amoeba_charge_transfer.cpp
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -29,18 +29,14 @@ enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
 void PairAmoeba::charge_transfer()
 {
   int i,j,ii,jj,itype,jtype,iclass,jclass;
-  int special_flag;
   double e,de,felec,fgrp;
   double rr1,r,r2;
   double r3,r4,r5;
   double xi,yi,zi;
   double xr,yr,zr;
   double chgi,chgj;
-  double chgij;
   double alphai,alphaj;
-  double alphaij;
   double expi,expj;
-  double expij;
   double frcx,frcy,frcz;
   double vxx,vyy,vzz;
   double vxy,vxz,vyz;
@@ -58,7 +54,6 @@ void PairAmoeba::charge_transfer()
 
   double **x = atom->x;
   double **f = atom->f;
-  int nlocal = atom->nlocal;
 
   // neigh list
 
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index 1969a3bf33..e780b29402 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -12,18 +12,24 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <cmath>
+
 #include "amoeba_convolution.h"
 #include "atom.h"
 #include "domain.h"
 #include "neigh_list.h"
 #include "fft3d_wrap.h"
 #include "math_const.h"
+#include "math_special.h"
 #include "memory.h"
 
+#include <cmath>
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+using MathSpecial::cube;
+using MathSpecial::powint;
+
 enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
 
 /* ----------------------------------------------------------------------
@@ -58,7 +64,7 @@ void PairAmoeba::dispersion()
   for (int i = 0; i < nlocal; i++) {
     itype = amtype[i];
     iclass = amtype2class[itype];
-    term = pow(aewald,6) / 12.0;
+    term = powint(aewald,6) / 12.0;
     edisp += term*csix[iclass]*csix[iclass];
   }
 }
@@ -73,7 +79,7 @@ void PairAmoeba::dispersion_real()
   int i,j,ii,jj,itype,jtype,iclass,jclass;
   double xi,yi,zi;
   double xr,yr,zr;
-  double e,de,fgrp;
+  double e,de;
   double ci,ck;
   double r,r2,r6,r7;
   double ai,ai2;
@@ -100,7 +106,6 @@ void PairAmoeba::dispersion_real()
 
   double **x = atom->x;
   double **f = atom->f;
-  int nlocal = atom->nlocal;
 
   // neigh list
 
@@ -193,7 +198,7 @@ void PairAmoeba::dispersion_real()
       scale = factor_disp * damp*damp;
       scale = scale - 1.0;
       e = -ci * ck * (expa+scale) / r6;
-      rterm = -pow(ralpha2,3) * expterm / r;
+      rterm = -cube(ralpha2) * expterm / r;
       de = -6.0*e/r2 - ci*ck*rterm/r7 - 2.0*ci*ck*factor_disp*damp*ddamp/r7;
 
       edisp += e;
@@ -243,13 +248,9 @@ void PairAmoeba::dispersion_real()
 
 void PairAmoeba::dispersion_kspace()
 {
-  int i,j,k,m,n,ix,iy,iz,ib,jb,kb,itype,iclass;
+  int i,j,k,m,n,ib,jb,kb,itype,iclass;
   int nhalf1,nhalf2,nhalf3;
   int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
-  int i0,iatm,igrd0;
-  int it1,it2,it3;
-  int j0,jgrd0;
-  int k0,kgrd0;
   double e,fi,denom;
   double r1,r2,r3;
   double h1,h2,h3;
@@ -270,7 +271,6 @@ void PairAmoeba::dispersion_kspace()
 
   // owned atoms
 
-  double **x = atom->x;
   double **f = atom->f;
   int nlocal = atom->nlocal;
 
@@ -318,7 +318,7 @@ void PairAmoeba::dispersion_kspace()
 
   bfac = MY_PI / aewald;
   fac1 = 2.0*pow(MY_PI,3.5);
-  fac2 = pow(aewald,3.0);
+  fac2 = cube(aewald);
   fac3 = -2.0*aewald*MY_PI*MY_PI;
   denom0 = (6.0*volbox)/pow(MY_PI,1.5);
 
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index 34fe2f87a9..d5ce88d848 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -259,14 +259,11 @@ void PairAmoeba::read_keyfile(char *filename)
 
   int me = comm->me;
   FILE *fptr;
-  char line[MAXLINE],next[MAXLINE];
+  char line[MAXLINE];
   if (me == 0) {
     fptr = utils::open_potential(filename,lmp,nullptr);
-    if (fptr == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open AMOEBA key file %s",filename);
-      error->one(FLERR,str);
-    }
+    if (fptr == NULL)
+      error->one(FLERR,"Cannot open AMOEBA key file {}: {}",filename, utils::getsyserror());
   }
 
   // read lines, one at a time
@@ -597,7 +594,7 @@ int PairAmoeba::read_section_line(FILE *fp, char *line,
 
   char *ptr,*copy,*copy_next;
   char **words,**words_next;
-  int nwords,nwords_next;
+  int nwords_next;
 
   copy = copy_next = NULL;
   words = words_next = NULL;
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index 561a2869a2..c4beeb1fe3 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -30,17 +30,14 @@ void PairAmoeba::hal()
 {
   int i,j,ii,jj,itype,jtype,iclass,jclass,iv,jv;
   int special_which;
-  double e,de,eps,rdn;
-  double fgrp,rv,rv7;
+  double e,de,eps;
+  double rv,rv7;
   double xi,yi,zi;
   double xr,yr,zr;
   double redi,rediv;
   double redj,redjv;
   double dedx,dedy,dedz;
-  double rho,rho6,rho7;
-  double tau,tau7,scal;
-  double s1,s2,t1,t2;
-  double dt1drho,dt2drho;
+  double rho,tau,tau7;
   double dtau,gtau;
   double taper,dtaper;
   double rik,rik2,rik3;
@@ -49,7 +46,6 @@ void PairAmoeba::hal()
   double vxx,vyy,vzz;
   double vyx,vzx,vzy;
   double factor_hal;
-  double vir[6];
 
   int inum,jnum;
   int *ilist,*jlist,*numneigh,**firstneigh;
@@ -60,9 +56,7 @@ void PairAmoeba::hal()
 
   // owned atoms
 
-  double **x = atom->x;
   double **f = atom->f;
-  int nlocal = atom->nlocal;
 
   // neigh list
 
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
index 00ec415c4c..7349a1dff5 100644
--- a/src/AMOEBA/amoeba_kspace.cpp
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -193,8 +193,7 @@ void PairAmoeba::dftmod(double *bsmod, double *bsarray, int nfft, int order)
 
 void PairAmoeba::bspline_fill()
 {
-  int i,ifr;
-  double xi,yi,zi;
+  int ifr;
   double w,fr,eps;
   double lamda[3];
 
@@ -525,7 +524,6 @@ void PairAmoeba::grid_mpole(double **fmp, double ***grid)
   double term0,term1,term2;
 
   int nlpts = (bsorder-1) / 2;
-  int nrpts = bsorder - nlpts - 1;
 
   // spread the permanent multipole moments onto the grid
 
@@ -605,7 +603,6 @@ void PairAmoeba::fphi_mpole(double ***grid, double **fphi)
   double tuv021,tuv102,tuv012,tuv111;
 
   int nlpts = (bsorder-1) / 2;
-  int nrpts = bsorder - nlpts - 1;
 
   // extract the permanent multipole field at each site
 
@@ -744,7 +741,6 @@ void PairAmoeba::grid_uind(double **fuind, double **fuinp, double ****grid)
   double term02,term12;
 
   int nlpts = (bsorder-1) / 2;
-  int nrpts = bsorder - nlpts - 1;
 
   // put the induced dipole moments onto the grid
 
@@ -815,7 +811,6 @@ void PairAmoeba::fphi_uind(double ****grid, double **fdip_phi1,
   double tuv021,tuv102,tuv012,tuv111;
 
   int nlpts = (bsorder-1) / 2;
-  int nrpts = bsorder - nlpts - 1;
 
   // extract the permanent multipole field at each site
 
@@ -1044,7 +1039,6 @@ void PairAmoeba::grid_disp(double ***grid)
   double term;
 
   int nlpts = (bsorder-1) / 2;
-  int nrpts = bsorder - nlpts - 1;
 
   // put the dispersion sites onto the grid
 
@@ -1083,10 +1077,8 @@ void PairAmoeba::grid_disp(double ***grid)
 
 void PairAmoeba::kewald()
 {
-  int i,k,next;
-  int nbig,minfft;
   int nfft1,nfft2,nfft3;
-  double delta,rmax;
+  double delta;
   double edens,ddens;
   double size,slope;
 
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 3e19f89233..4a43ea68f9 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -12,8 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <cmath>
-#include <cstring>
+
 #include "amoeba_convolution.h"
 #include "atom.h"
 #include "domain.h"
@@ -23,6 +22,9 @@
 #include "math_const.h"
 #include "memory.h"
 
+#include <cmath>
+#include <cstring>
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -44,20 +46,13 @@ enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
 
 void PairAmoeba::multipole()
 {
-  int i,j,ii,itype;
-  double e,em;
+  double e;
   double felec;
-  double term,fterm,vterm;
+  double term,fterm;
   double ci;
   double dix,diy,diz;
   double qixx,qixy,qixz,qiyy,qiyz,qizz;
-  double xq,yq,zq;
-  double xv,yv,zv;
-  double xd,yd,zd;
   double cii,dii,qii;
-  double xdfield,ydfield,zdfield;
-  double tem[3];
-  double frcx[3],frcy[3],frcz[3];
 
   // set cutoffs, taper coeffs, and PME params
 
@@ -66,7 +61,6 @@ void PairAmoeba::multipole()
 
   // owned atoms
 
-  double **x = atom->x;
   int nlocal = atom->nlocal;
 
   // zero repulsion torque on owned + ghost atoms

From ef84e0823311e0bdebf9cce3c8a97349c133d542 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Apr 2022 20:08:59 -0400
Subject: [PATCH 156/585] remove error docs

---
 src/AMOEBA/angle_amoeba.h         |  8 -------
 src/AMOEBA/atom_vec_amoeba.h      |  4 ----
 src/AMOEBA/fix_amoeba_bitorsion.h | 36 -------------------------------
 src/AMOEBA/fix_amoeba_pitorsion.h | 36 -------------------------------
 src/AMOEBA/improper_amoeba.h      | 13 -----------
 src/AMOEBA/pair_amoeba.h          | 10 ---------
 src/AMOEBA/pair_hippo.h           |  4 ----
 7 files changed, 111 deletions(-)

diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
index 05d8041286..635bd8735e 100644
--- a/src/AMOEBA/angle_amoeba.h
+++ b/src/AMOEBA/angle_amoeba.h
@@ -57,11 +57,3 @@ class AngleAmoeba : public Angle {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Incorrect args for angle coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-*/
diff --git a/src/AMOEBA/atom_vec_amoeba.h b/src/AMOEBA/atom_vec_amoeba.h
index f7b559c74e..46953020a8 100644
--- a/src/AMOEBA/atom_vec_amoeba.h
+++ b/src/AMOEBA/atom_vec_amoeba.h
@@ -50,7 +50,3 @@ class AtomVecAmoeba : public AtomVec {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-*/
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
index c27fa8e547..c46f0c45dc 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.h
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -126,39 +126,3 @@ class FixAmoebaBiTorsion : public Fix {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-UNDOCUMENTED
-
-E: CMAP atoms %d %d %d %d %d missing on proc %d at step %ld
-
-UNDOCUMENTED
-
-E: Invalid CMAP crossterm_type
-
-UNDOCUMENTED
-
-E: Cannot open fix cmap file %s
-
-UNDOCUMENTED
-
-E: CMAP: atan2 function cannot take 2 zero arguments
-
-UNDOCUMENTED
-
-E: Invalid read data header line for fix cmap
-
-UNDOCUMENTED
-
-E: Incorrect %s format in data file
-
-UNDOCUMENTED
-
-E: Too many CMAP crossterms for one atom
-
-UNDOCUMENTED
-
-*/
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.h b/src/AMOEBA/fix_amoeba_pitorsion.h
index d1404c2580..9c1f46a201 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.h
+++ b/src/AMOEBA/fix_amoeba_pitorsion.h
@@ -97,39 +97,3 @@ class FixAmoebaPiTorsion : public Fix {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-UNDOCUMENTED
-
-E: CMAP atoms %d %d %d %d %d missing on proc %d at step %ld
-
-UNDOCUMENTED
-
-E: Invalid CMAP crossterm_type
-
-UNDOCUMENTED
-
-E: Cannot open fix cmap file %s
-
-UNDOCUMENTED
-
-E: CMAP: atan2 function cannot take 2 zero arguments
-
-UNDOCUMENTED
-
-E: Invalid read data header line for fix cmap
-
-UNDOCUMENTED
-
-E: Incorrect %s format in data file
-
-UNDOCUMENTED
-
-E: Too many CMAP crossterms for one atom
-
-UNDOCUMENTED
-
-*/
diff --git a/src/AMOEBA/improper_amoeba.h b/src/AMOEBA/improper_amoeba.h
index 2c0cbaab6d..74423ac6c9 100644
--- a/src/AMOEBA/improper_amoeba.h
+++ b/src/AMOEBA/improper_amoeba.h
@@ -47,16 +47,3 @@ class ImproperAmoeba : public Improper {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-W: Improper problem: %d %ld %d %d %d %d
-
-Conformation of the 4 listed improper atoms is extreme; you may want
-to check your simulation geometry.
-
-E: Incorrect args for improper coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-*/
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index cd908ce534..744364df8e 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -482,13 +482,3 @@ class PairAmoeba : public Pair {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-*/
diff --git a/src/AMOEBA/pair_hippo.h b/src/AMOEBA/pair_hippo.h
index f54c2516e5..ac1b65a23a 100644
--- a/src/AMOEBA/pair_hippo.h
+++ b/src/AMOEBA/pair_hippo.h
@@ -33,7 +33,3 @@ class PairHippo : public PairAmoeba {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-*/

From 31281d466d5e20d98d1568c57e0a431e18bf5a62 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 5 May 2022 13:30:55 -0600
Subject: [PATCH 157/585] fix typo in angle_amoeba virial

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

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index bb85783b6e..e6f866f63b 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -421,7 +421,7 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
     f2[0] = -f2[0]; f2[1] = -f2[1]; f2[2] = -f2[2]; 
     f3[0] = -f3[0]; f3[1] = -f3[1]; f3[2] = -f3[2]; 
     f4[0] = -f4[0]; f4[1] = -f4[1]; f4[2] = -f4[2]; 
-    ev_tally4(i1,i2,i3,14,nlocal,newton_bond,eangle,f1,f2,f3,f4);
+    ev_tally4(i1,i2,i3,i4,nlocal,newton_bond,eangle,f1,f2,f3,f4);
   }
 }
 

From 329a29995275449d94edd6e2b29a1a5cc8aacf99 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 5 May 2022 13:34:32 -0600
Subject: [PATCH 158/585] virial change for bitorsions

---
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 762a84ae2e..2a028c7c96 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -659,12 +659,12 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       vzy2 = zdc*(dedyid2+dedyie2) - zcb*dedyib2 + zed*dedyie2;
       vzz2 = zdc*(dedzid2+dedzie2) - zcb*dedzib2 + zed*dedzie2;
 
-      v[0] += vxx + vxx2;
-      v[1] += vyy + vyy2;
-      v[2] += vzz + vzz2;
-      v[3] += vyx + vyx2;
-      v[4] += vzx + vzx2;
-      v[5] += vzy + vzy2;
+      v[0] = vxx + vxx2;
+      v[1] = vyy + vyy2;
+      v[2] = vzz + vzz2;
+      v[3] = vyx + vyx2;
+      v[4] = vzx + vzx2;
+      v[5] = vzy + vzy2;
 
       ev_tally(nlist,list,5.0,e,v);
     }

From 4e61530593d6c5a97af577c10c20072e0ca0daf8 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 5 May 2022 15:07:26 -0600
Subject: [PATCH 159/585] sign flip on bitorsion virial

---
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 2a028c7c96..a4db66f317 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -659,12 +659,12 @@ void FixAmoebaBiTorsion::post_force(int vflag)
       vzy2 = zdc*(dedyid2+dedyie2) - zcb*dedyib2 + zed*dedyie2;
       vzz2 = zdc*(dedzid2+dedzie2) - zcb*dedzib2 + zed*dedzie2;
 
-      v[0] = vxx + vxx2;
-      v[1] = vyy + vyy2;
-      v[2] = vzz + vzz2;
-      v[3] = vyx + vyx2;
-      v[4] = vzx + vzx2;
-      v[5] = vzy + vzy2;
+      v[0] = -vxx - vxx2;
+      v[1] = -vyy - vyy2;
+      v[2] = -vzz - vzz2;
+      v[3] = -vyx - vyx2;
+      v[4] = -vzx - vzx2;
+      v[5] = -vzy - vzy2;
 
       ev_tally(nlist,list,5.0,e,v);
     }

From 1f4ad991779a2326aa7bdcec0fa916d76bd1f3eb Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 6 May 2022 09:33:55 -0600
Subject: [PATCH 160/585] one more virial sign flip in dispersion

---
 src/AMOEBA/amoeba_dispersion.cpp | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index 1969a3bf33..5dd7aacc88 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -351,12 +351,12 @@ void PairAmoeba::dispersion_kspace()
           e = -(term1 / denom) * struc2;
           edisp += e;
           vterm = 3.0 * (fac1*erfcterm*h + fac3*expterm) * struc2/denom;
-          virdisp[0] += h1*h1*vterm - e;
-          virdisp[1] += h2*h2*vterm - e;
-          virdisp[2] += h3*h3*vterm - e;
-          virdisp[3] += h1*h2*vterm;
-          virdisp[4] += h1*h3*vterm;
-          virdisp[5] += h2*h3*vterm;
+          virdisp[0] -= h1*h1*vterm - e;
+          virdisp[1] -= h2*h2*vterm - e;
+          virdisp[2] -= h3*h3*vterm - e;
+          virdisp[3] -= h1*h2*vterm;
+          virdisp[4] -= h1*h3*vterm;
+          virdisp[5] -= h2*h3*vterm;
         } else term1 = 0.0;
         // NOTE: pre-calc this division only once
         gridfft[n] *= -(term1/denom);

From 510e78d4d31a1ee88a3013e4830a44c20754c5ae Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 17 May 2022 12:44:11 -0600
Subject: [PATCH 161/585] test scripts

---
 examples/amoeba/Compare.sh                  |    52 +
 examples/amoeba/Test.sh                     |    66 +
 examples/amoeba/dump.ubi.1                  | 19492 ++++++++++++++++++
 examples/amoeba/dump.ubi.32                 | 19492 ++++++++++++++++++
 examples/amoeba/dump.water_box.amoeba.1     |  7227 +++++++
 examples/amoeba/dump.water_box.amoeba.32    |  7227 +++++++
 examples/amoeba/dump.water_box.hippo.1      |  7227 +++++++
 examples/amoeba/dump.water_box.hippo.32     |  7227 +++++++
 examples/amoeba/dump.water_dimer.amoeba.1   |   165 +
 examples/amoeba/dump.water_dimer.amoeba.4   |   165 +
 examples/amoeba/dump.water_dimer.hippo.1    |   165 +
 examples/amoeba/dump.water_dimer.hippo.4    |   165 +
 examples/amoeba/dump.water_hexamer.amoeba.1 |   297 +
 examples/amoeba/dump.water_hexamer.amoeba.4 |   297 +
 examples/amoeba/dump.water_hexamer.hippo.1  |   297 +
 examples/amoeba/dump.water_hexamer.hippo.4  |   297 +
 examples/amoeba/in.ubiquitin                |    14 +-
 examples/amoeba/in.water_box.amoeba         |     6 +-
 examples/amoeba/in.water_box.hippo          |     6 +-
 examples/amoeba/in.water_dimer.amoeba       |     6 +-
 examples/amoeba/in.water_dimer.hippo        |     6 +-
 examples/amoeba/in.water_hexamer.amoeba     |    12 +-
 examples/amoeba/in.water_hexamer.hippo      |    12 +-
 examples/amoeba/log.ubi.1                   |   162 +
 examples/amoeba/log.ubi.32                  |   162 +
 examples/amoeba/log.water_box.amoeba.1      |   149 +
 examples/amoeba/log.water_box.amoeba.32     |   149 +
 examples/amoeba/log.water_box.hippo.1       |   153 +
 examples/amoeba/log.water_box.hippo.32      |   153 +
 examples/amoeba/log.water_dimer.amoeba.1    |   150 +
 examples/amoeba/log.water_dimer.amoeba.4    |   150 +
 examples/amoeba/log.water_dimer.hippo.1     |   154 +
 examples/amoeba/log.water_dimer.hippo.4     |   154 +
 examples/amoeba/log.water_hexamer.amoeba.1  |   149 +
 examples/amoeba/log.water_hexamer.amoeba.4  |   150 +
 examples/amoeba/log.water_hexamer.hippo.1   |   153 +
 examples/amoeba/log.water_hexamer.hippo.4   |   154 +
 37 files changed, 72044 insertions(+), 18 deletions(-)
 create mode 100644 examples/amoeba/Compare.sh
 create mode 100644 examples/amoeba/Test.sh
 create mode 100644 examples/amoeba/dump.ubi.1
 create mode 100644 examples/amoeba/dump.ubi.32
 create mode 100644 examples/amoeba/dump.water_box.amoeba.1
 create mode 100644 examples/amoeba/dump.water_box.amoeba.32
 create mode 100644 examples/amoeba/dump.water_box.hippo.1
 create mode 100644 examples/amoeba/dump.water_box.hippo.32
 create mode 100644 examples/amoeba/dump.water_dimer.amoeba.1
 create mode 100644 examples/amoeba/dump.water_dimer.amoeba.4
 create mode 100644 examples/amoeba/dump.water_dimer.hippo.1
 create mode 100644 examples/amoeba/dump.water_dimer.hippo.4
 create mode 100644 examples/amoeba/dump.water_hexamer.amoeba.1
 create mode 100644 examples/amoeba/dump.water_hexamer.amoeba.4
 create mode 100644 examples/amoeba/dump.water_hexamer.hippo.1
 create mode 100644 examples/amoeba/dump.water_hexamer.hippo.4
 create mode 100644 examples/amoeba/log.ubi.1
 create mode 100644 examples/amoeba/log.ubi.32
 create mode 100644 examples/amoeba/log.water_box.amoeba.1
 create mode 100644 examples/amoeba/log.water_box.amoeba.32
 create mode 100644 examples/amoeba/log.water_box.hippo.1
 create mode 100644 examples/amoeba/log.water_box.hippo.32
 create mode 100644 examples/amoeba/log.water_dimer.amoeba.1
 create mode 100644 examples/amoeba/log.water_dimer.amoeba.4
 create mode 100644 examples/amoeba/log.water_dimer.hippo.1
 create mode 100644 examples/amoeba/log.water_dimer.hippo.4
 create mode 100644 examples/amoeba/log.water_hexamer.amoeba.1
 create mode 100644 examples/amoeba/log.water_hexamer.amoeba.4
 create mode 100644 examples/amoeba/log.water_hexamer.hippo.1
 create mode 100644 examples/amoeba/log.water_hexamer.hippo.4

diff --git a/examples/amoeba/Compare.sh b/examples/amoeba/Compare.sh
new file mode 100644
index 0000000000..9c57bb8d92
--- /dev/null
+++ b/examples/amoeba/Compare.sh
@@ -0,0 +1,52 @@
+# compare test runs to original runs
+
+# dimer
+
+kdiff log.water_dimer.amoeba.1 log.water_dimer.amoeba.1.test
+kdiff dump.water_dimer.amoeba.1 dump.water_dimer.amoeba.1.test
+
+kdiff log.water_dimer.amoeba.4 log.water_dimer.amoeba.4.test
+kdiff dump.water_dimer.amoeba.4 dump.water_dimer.amoeba.4.test
+
+kdiff log.water_dimer.hippo.1 log.water_dimer.hippo.1.test
+kdiff dump.water_dimer.hippo.1 dump.water_dimer.hippo.1.test
+
+kdiff log.water_dimer.hippo.4 log.water_dimer.hippo.4.test
+kdiff dump.water_dimer.hippo.4 dump.water_dimer.hippo.4.test
+
+# hexamer
+
+kdiff log.water_hexamer.amoeba.1 log.water_hexamer.amoeba.1.test
+kdiff dump.water_hexamer.amoeba.1 dump.water_hexamer.amoeba.1.test
+
+kdiff log.water_hexamer.amoeba.4 log.water_hexamer.amoeba.4.test
+kdiff dump.water_hexamer.amoeba.4 dump.water_hexamer.amoeba.4.test
+
+kdiff log.water_hexamer.hippo.1 log.water_hexamer.hippo.1.test
+kdiff dump.water_hexamer.hippo.1 dump.water_hexamer.hippo.1.test
+
+kdiff log.water_hexamer.hippo.4 log.water_hexamer.hippo.4.test
+kdiff dump.water_hexamer.hippo.4 dump.water_dimer.hippo.4.test
+
+# water box
+
+kdiff log.water_box.amoeba.1 log.water_box.amoeba.1.test
+kdiff dump.water_box.amoeba.1 dump.water_box.amoeba.1.test
+
+kdiff log.water_box.amoeba.32 log.water_box.amoeba.32.test
+kdiff dump.water_box.amoeba.32 dump.water_box.amoeba.32.test
+
+kdiff log.water_box.hippo.1 log.water_box.hippo.1.test
+kdiff dump.water_box.hippo.1 dump.water_box.hippo.1.test
+
+kdiff log.water_box.hippo.32 log.water_box.hippo.32.test
+kdiff dump.water_box.hippo.32 dump.water_box.hippo.32.test
+
+# ubiquitin
+
+kdiff log.ubi.1 log.ubi.1.test
+kdiff dump.ubi.1 dump.ubi.1.test
+
+kdiff log.ubi.32 log.ubi.32.test
+kdiff dump.ubi.32 dump.ubi.32.test
+
diff --git a/examples/amoeba/Test.sh b/examples/amoeba/Test.sh
new file mode 100644
index 0000000000..54963918c6
--- /dev/null
+++ b/examples/amoeba/Test.sh
@@ -0,0 +1,66 @@
+# run test problems
+
+# dimer
+
+../../src/lmp_mpi < in.water_dimer.amoeba
+mv log.lammps log.water_dimer.amoeba.1.test
+mv dump.water_dimer dump.water_dimer.amoeba.1.test
+
+mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.amoeba
+mv log.lammps log.water_dimer.amoeba.4.test
+mv dump.water_dimer dump.water_dimer.amoeba.4.test
+
+../../src/lmp_mpi < in.water_dimer.hippo
+mv log.lammps log.water_dimer.hippo.1.test
+mv dump.water_dimer dump.water_dimer.hippo.1.test
+
+mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.hippo
+mv log.lammps log.water_dimer.hippo.4.test
+mv dump.water_dimer dump.water_dimer.hippo.4.test
+
+# hexamer
+
+../../src/lmp_mpi < in.water_hexamer.amoeba
+mv log.lammps log.water_hexamer.amoeba.1.test
+mv dump.water_hexamer dump.water_hexamer.amoeba.1.test
+
+mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.amoeba
+mv log.lammps log.water_hexamer.amoeba.4.test
+mv dump.water_hexamer dump.water_hexamer.amoeba.4.test
+
+../../src/lmp_mpi < in.water_hexamer.hippo
+mv log.lammps log.water_hexamer.hippo.1.test
+mv dump.water_hexamer dump.water_hexamer.hippo.1.test
+
+mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.hippo
+mv log.lammps log.water_hexamer.hippo.4.test
+mv dump.water_hexamer dump.water_hexamer.hippo.4.test
+
+# water box
+
+../../src/lmp_mpi < in.water_box.amoeba
+mv log.lammps log.water_box.amoeba.1.test
+mv dump.water_box dump.water_box.amoeba.1.test
+
+mpirun -np 32 ../../src/lmp_mpi < in.water_box.amoeba
+mv log.lammps log.water_box.amoeba.32.test
+mv dump.water_box dump.water_box.amoeba.32.test
+
+../../src/lmp_mpi < in.water_box.hippo
+mv log.lammps log.water_box.hippo.1.test
+mv dump.water_box dump.water_box.hippo.1.test
+
+mpirun -np 32 ../../src/lmp_mpi < in.water_box.hippo
+mv log.lammps log.water_box.hippo.32.test
+mv dump.water_box dump.water_box.hippo.32.test
+
+# ubiquitin
+
+../../src/lmp_mpi < in.ubiquitin
+mv log.lammps log.ubi.1.test
+mv dump.ubi dump.ubi.1.test
+
+mpirun -np 32 ../../src/lmp_mpi < in.ubiquitin
+mv log.lammps log.ubi.32.test
+mv dump.ubi dump.ubi.32.test
+
diff --git a/examples/amoeba/dump.ubi.1 b/examples/amoeba/dump.ubi.1
new file mode 100644
index 0000000000..743c5e68dc
--- /dev/null
+++ b/examples/amoeba/dump.ubi.1
@@ -0,0 +1,19492 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+9737
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 5.4990000000000002e+01
+0.0000000000000000e+00 4.1909999999999997e+01
+0.0000000000000000e+00 4.1909999999999997e+01
+ITEM: ATOMS id type x y z fx fy fz
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+2 2 9.59585 5.61686 40.5223 49.6095 -15.082 -19.7261
+3 2 8.19009 6.07902 40.3725 -38.3002 -36.0401 31.6494
+4 3 7.228 5.27674 40.5663 25.6537 34.3003 -15.2325
+5 4 9.24854 5.32486 0.671238 -4.4712 -3.37565 -7.28982
+6 4 10.3108 6.54317 0.309331 -11.8382 -28.5043 -8.77497
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diff --git a/examples/amoeba/dump.ubi.32 b/examples/amoeba/dump.ubi.32
new file mode 100644
index 0000000000..743c5e68dc
--- /dev/null
+++ b/examples/amoeba/dump.ubi.32
@@ -0,0 +1,19492 @@
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diff --git a/examples/amoeba/dump.water_box.amoeba.1 b/examples/amoeba/dump.water_box.amoeba.1
new file mode 100644
index 0000000000..9019401850
--- /dev/null
+++ b/examples/amoeba/dump.water_box.amoeba.1
@@ -0,0 +1,7227 @@
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diff --git a/examples/amoeba/dump.water_box.amoeba.32 b/examples/amoeba/dump.water_box.amoeba.32
new file mode 100644
index 0000000000..9019401850
--- /dev/null
+++ b/examples/amoeba/dump.water_box.amoeba.32
@@ -0,0 +1,7227 @@
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diff --git a/examples/amoeba/dump.water_box.hippo.1 b/examples/amoeba/dump.water_box.hippo.1
new file mode 100644
index 0000000000..33463a3a5d
--- /dev/null
+++ b/examples/amoeba/dump.water_box.hippo.1
@@ -0,0 +1,7227 @@
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diff --git a/examples/amoeba/dump.water_box.hippo.32 b/examples/amoeba/dump.water_box.hippo.32
new file mode 100644
index 0000000000..33463a3a5d
--- /dev/null
+++ b/examples/amoeba/dump.water_box.hippo.32
@@ -0,0 +1,7227 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+648
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.8643000000000001e+01
+0.0000000000000000e+00 1.8643000000000001e+01
+0.0000000000000000e+00 1.8643000000000001e+01
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diff --git a/examples/amoeba/dump.water_dimer.amoeba.1 b/examples/amoeba/dump.water_dimer.amoeba.1
new file mode 100644
index 0000000000..ec6d3eb2cd
--- /dev/null
+++ b/examples/amoeba/dump.water_dimer.amoeba.1
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diff --git a/examples/amoeba/dump.water_dimer.amoeba.4 b/examples/amoeba/dump.water_dimer.amoeba.4
new file mode 100644
index 0000000000..ec6d3eb2cd
--- /dev/null
+++ b/examples/amoeba/dump.water_dimer.amoeba.4
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diff --git a/examples/amoeba/dump.water_dimer.hippo.1 b/examples/amoeba/dump.water_dimer.hippo.1
new file mode 100644
index 0000000000..854055cac8
--- /dev/null
+++ b/examples/amoeba/dump.water_dimer.hippo.1
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diff --git a/examples/amoeba/dump.water_dimer.hippo.4 b/examples/amoeba/dump.water_dimer.hippo.4
new file mode 100644
index 0000000000..854055cac8
--- /dev/null
+++ b/examples/amoeba/dump.water_dimer.hippo.4
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diff --git a/examples/amoeba/dump.water_hexamer.amoeba.1 b/examples/amoeba/dump.water_hexamer.amoeba.1
new file mode 100644
index 0000000000..88e888cc45
--- /dev/null
+++ b/examples/amoeba/dump.water_hexamer.amoeba.1
@@ -0,0 +1,297 @@
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diff --git a/examples/amoeba/dump.water_hexamer.amoeba.4 b/examples/amoeba/dump.water_hexamer.amoeba.4
new file mode 100644
index 0000000000..88e888cc45
--- /dev/null
+++ b/examples/amoeba/dump.water_hexamer.amoeba.4
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diff --git a/examples/amoeba/dump.water_hexamer.hippo.1 b/examples/amoeba/dump.water_hexamer.hippo.1
new file mode 100644
index 0000000000..a808eb88d8
--- /dev/null
+++ b/examples/amoeba/dump.water_hexamer.hippo.1
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diff --git a/examples/amoeba/dump.water_hexamer.hippo.4 b/examples/amoeba/dump.water_hexamer.hippo.4
new file mode 100644
index 0000000000..a808eb88d8
--- /dev/null
+++ b/examples/amoeba/dump.water_hexamer.hippo.4
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+-2.5173543550999997e+00 2.6752353550999999e+00
+-1.5223951870999999e+00 2.0181841871000001e+00
+-1.7341615612999999e+00 2.2202425613000001e+00
+ITEM: ATOMS id type x y z fx fy fz
+1 1 -1.4951 -0.17739 1.46185 11.6291 -12.0775 13.5087
+2 2 -0.608426 -0.588808 1.60852 -19.0988 9.4339 -4.86631
+3 2 -2.01619 -0.397996 2.24676 4.77562 3.06476 -9.1756
+4 1 -1.72287 -0.352149 -1.31567 -8.10325 -4.84048 12.8242
+5 2 -1.86729 -0.479262 -0.356777 4.49726 3.58866 -11.0242
+6 2 -2.51926 -0.676876 -1.74282 3.42966 1.20159 -1.20299
+7 1 -0.581355 1.96754 -0.149521 -5.24612 -4.66563 2.71982
+8 2 -0.935394 1.51644 0.636953 2.89489 2.96603 -9.31226
+9 2 -0.942573 1.488 -0.91114 1.96254 2.34604 7.29302
+10 1 0.988651 -1.14425 1.44045 0.840008 -1.36718 -7.83612
+11 2 0.899639 -1.53136 0.543246 5.64911 9.69241 11.7913
+12 2 1.49178 -0.318235 1.33897 -3.7582 -9.86315 -4.79205
+13 1 0.974233 -1.37573 -1.35945 -3.77942 11.331 0.435153
+14 2 0.0583408 -1.08758 -1.49668 6.15796 -3.89994 -0.197074
+15 2 1.48764 -0.558876 -1.24121 -3.14566 -8.24544 0.525665
+16 1 1.97883 1.01496 -0.10404 -9.03485 15.6667 -0.929518
+17 2 1.11471 1.47883 -0.106249 11.9101 -8.77208 -0.858699
+18 2 2.63671 1.70526 -0.232286 -1.57994 -5.55972 1.09694
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 09df9aa5df..0af52b565a 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -36,19 +36,21 @@ special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 
 # thermo output
 
-compute virial all pressure NULL virial
+compute         virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
+dump            1 all custom 10 dump.ubi id type x y z fx fy fz
+dump_modify     1 sort id
+
 # zero step run
 
-dump            1 all custom 10 dump.ubi id type x y z fx fy fz
-run             0
+#run             0
 
 # dynamics
 
-#fix             1 all nve
+fix            1 all nve
 
-#thermo          10
-#run             100
+thermo         1
+run            10
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 1e1a72463e..1ee4fc0018 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -33,12 +33,16 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
 # zero step run
 
 #run             0
 
 # dynamics
 
-thermo          1
 fix             1 all nve
+
+thermo          10
 run             100
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 49acb58317..2c414017f6 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -33,12 +33,16 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
 # zero step run
 
 #run             0
 
 # dynamics
 
-thermo          1
 fix             1 all nve
+
+thermo          10
 run             100
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index 9e9cae8ac3..66fa60e351 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -33,12 +33,16 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
 # zero step run
 
 #run             0
 
 # dynamics
 
-thermo          1
 fix             1 all nve
+
+thermo          10
 run             100
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index 1e9755570a..5ed920ffda 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -33,12 +33,16 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
 # zero step run
 
 #run             0
 
 # dynamics
 
-thermo          1
 fix             1 all nve
+
+thermo          10
 run             100
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index 0ce596a06c..bc14833778 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -33,12 +33,16 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
 # zero step run
 
-run             0
+#run             0
 
 # dynamics
 
-#thermo          1
-#fix             1 all nve
-#run             100
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index 52f6e863a2..28a06dcefe 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -33,12 +33,16 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
 # zero step run
 
-run             0
+#run             0
 
 # dynamics
 
-#thermo          1
-#fix             1 all nve
-#run             100
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/log.ubi.1 b/examples/amoeba/log.ubi.1
new file mode 100644
index 0000000000..968a292fb5
--- /dev/null
+++ b/examples/amoeba/log.ubi.1
@@ -0,0 +1,162 @@
+LAMMPS (24 Mar 2022)
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+#read_data       data.ubiquitin fix amtype NULL "Tinker Types"
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
+Reading data file ...
+  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9737 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  scanning impropers ...
+  3 = max impropers/atom
+  reading bonds ...
+  6908 bonds
+  reading angles ...
+  5094 angles
+  reading dihedrals ...
+  3297 dihedrals
+  reading impropers ...
+  651 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.004 seconds
+  read_data CPU = 0.075 seconds
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    58 = max # of 1-5 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.006 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.ubi id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            10
+AMOEBA/HIPPO force field settings
+  hal: cut 12 taper 10.8 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 8 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 3196
+Per MPI rank memory allocation (min/avg/max) = 98.55 | 98.55 | 98.55 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
+         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
+         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
+         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
+         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
+         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
+         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
+         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
+         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
+         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0257147 0.00113515
+  Hal    time: 7.6011 33.5542
+  Mpole  time: 2.25841 9.96952
+  Induce time: 8.18934 36.151
+  Polar  time: 4.5786 20.2117
+  Total  time: 22.6532
+
+        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
+Loop time of 22.6992 on 1 procs for 10 steps with 9737 atoms
+
+Performance: 0.038 ns/day, 630.534 hours/ns, 0.441 timesteps/s
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 22.653     | 22.653     | 22.653     |   0.0 | 99.80
+Bond    | 0.014323   | 0.014323   | 0.014323   |   0.0 |  0.06
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0035064  | 0.0035064  | 0.0035064  |   0.0 |  0.02
+Output  | 0.024558   | 0.024558   | 0.024558   |   0.0 |  0.11
+Modify  | 0.002901   | 0.002901   | 0.002901   |   0.0 |  0.01
+Other   |            | 0.0006384  |            |       |  0.00
+
+Nlocal:           9737 ave        9737 max        9737 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          31511 ave       31511 max       31511 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:     5.6393e+06 ave  5.6393e+06 max  5.6393e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 5639296
+Ave neighs/atom = 579.16155
+Ave special neighs/atom = 3.1364897
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:25
diff --git a/examples/amoeba/log.ubi.32 b/examples/amoeba/log.ubi.32
new file mode 100644
index 0000000000..6a21c3cb16
--- /dev/null
+++ b/examples/amoeba/log.ubi.32
@@ -0,0 +1,162 @@
+LAMMPS (24 Mar 2022)
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+#read_data       data.ubiquitin fix amtype NULL "Tinker Types"
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
+Reading data file ...
+  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
+  4 by 2 by 4 MPI processor grid
+  reading atoms ...
+  9737 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  scanning impropers ...
+  3 = max impropers/atom
+  reading bonds ...
+  6908 bonds
+  reading angles ...
+  5094 angles
+  reading dihedrals ...
+  3297 dihedrals
+  reading impropers ...
+  651 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_data CPU = 0.125 seconds
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    58 = max # of 1-5 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.ubi id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            10
+AMOEBA/HIPPO force field settings
+  hal: cut 12 taper 10.8 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 8 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 3196
+Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.49 | 27.59 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
+         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
+         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
+         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
+         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
+         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
+         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
+         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
+         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
+         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0350369 0.0194083
+  Hal    time: 0.274414 15.2009
+  Mpole  time: 0.209885 11.6263
+  Induce time: 1.00414 55.6234
+  Polar  time: 0.281769 15.6083
+  Total  time: 1.80525
+
+        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
+Loop time of 1.82311 on 32 procs for 10 steps with 9737 atoms
+
+Performance: 0.474 ns/day, 50.642 hours/ns, 5.485 timesteps/s
+99.1% CPU use with 32 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.805      | 1.8057     | 1.8065     |   0.0 | 99.05
+Bond    | 0.00027    | 0.00076775 | 0.0023491  |   0.0 |  0.04
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0098412  | 0.011853   | 0.013048   |   0.8 |  0.65
+Output  | 0.0038478  | 0.0041268  | 0.0045236  |   0.2 |  0.23
+Modify  | 0.00019451 | 0.00034384 | 0.00063207 |   0.0 |  0.02
+Other   |            | 0.0003186  |            |       |  0.02
+
+Nlocal:        304.281 ave         326 max         273 min
+Histogram: 1 1 0 5 2 8 3 6 4 2
+Nghost:        7618.59 ave        7678 max        7545 min
+Histogram: 1 1 4 4 5 5 2 2 4 4
+Neighs:         176228 ave      204476 max      149390 min
+Histogram: 3 3 3 2 6 2 5 4 2 2
+
+Total # of neighbors = 5639296
+Ave neighs/atom = 579.16155
+Ave special neighs/atom = 3.1364897
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/amoeba/log.water_box.amoeba.1 b/examples/amoeba/log.water_box.amoeba.1
new file mode 100644
index 0000000000..f8f887d800
--- /dev/null
+++ b/examples/amoeba/log.water_box.amoeba.1
@@ -0,0 +1,149 @@
+LAMMPS (24 Mar 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.011 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 7 taper 6 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 50 50 50 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 50 50 50
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
+        10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
+        20   143.90097     -2358.3516      70.951764      76.777106      0              0              147.72887     -1933.0976     -7370.463      -7728.4884     -11580.562     -8676.0017     -807.21546      780.4123       2096.7667    
+        30   157.22768     -2375.4639      50.396281      87.108719      0              0              137.505       -1934.7321     -4449.9504     -6946.5881     -7865.3435     -4955.5443     -417.85139     -1004.0926     -36.630383    
+        40   150.92709     -2354.1768      78.484257      53.799494      0              0              132.28375     -1930.8175      353.40845     -939.7978      -4636.1858      475.75837     -1074.4762     -1584.304      -574.27211    
+        50   153.02614     -2388.7287      100.20124      65.814409      0              0              166.01565     -1927.5893      3975.1595      1366.008       426.2343       3887.1078     -1807.1658     -2534.8393     -2118.6912    
+        60   155.01798     -2364.31        92.948309      44.252938      0              0              137.20125     -1928.1435      5793.7978      3521.2541      1421.9416      6110.7678     -1536.937      -2559.5674     -1502.2038    
+        70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
+        80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
+        90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0251099 0.000637177
+  Hal    time: 0.924614 2.34626
+  Mpole  time: 2.51306 6.37702
+  Induce time: 29.8839 75.8319
+  Polar  time: 6.06136 15.381
+  Total  time: 39.408
+
+       100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
+Loop time of 39.4372 on 1 procs for 100 steps with 648 atoms
+
+Performance: 0.219 ns/day, 109.548 hours/ns, 2.536 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 39.408     | 39.408     | 39.408     |   0.0 | 99.93
+Bond    | 0.0033709  | 0.0033709  | 0.0033709  |   0.0 |  0.01
+Neigh   | 0.0054251  | 0.0054251  | 0.0054251  |   0.0 |  0.01
+Comm    | 0.0035919  | 0.0035919  | 0.0035919  |   0.0 |  0.01
+Output  | 0.014523   | 0.014523   | 0.014523   |   0.0 |  0.04
+Modify  | 0.00095298 | 0.00095298 | 0.00095298 |   0.0 |  0.00
+Other   |            | 0.001005   |            |       |  0.00
+
+Nlocal:            648 ave         648 max         648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4290 ave        4290 max        4290 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          98543 ave       98543 max       98543 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 98543
+Ave neighs/atom = 152.07253
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:40
diff --git a/examples/amoeba/log.water_box.amoeba.32 b/examples/amoeba/log.water_box.amoeba.32
new file mode 100644
index 0000000000..859e13e229
--- /dev/null
+++ b/examples/amoeba/log.water_box.amoeba.32
@@ -0,0 +1,149 @@
+LAMMPS (24 Mar 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  2 by 4 by 4 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_data CPU = 0.027 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 7 taper 6 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 50 50 50 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 50 50 50
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
+        10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
+        20   143.90097     -2358.3516      70.951764      76.777106      0              0              147.72887     -1933.0976     -7370.463      -7728.4884     -11580.562     -8676.0017     -807.21546      780.4123       2096.7667    
+        30   157.22768     -2375.4639      50.396281      87.108719      0              0              137.505       -1934.7321     -4449.9504     -6946.5881     -7865.3435     -4955.5443     -417.85139     -1004.0926     -36.630383    
+        40   150.92709     -2354.1768      78.484257      53.799494      0              0              132.28375     -1930.8175      353.40845     -939.7978      -4636.1858      475.75837     -1074.4762     -1584.304      -574.27211    
+        50   153.02614     -2388.7287      100.20124      65.814409      0              0              166.01565     -1927.5893      3975.1595      1366.008       426.2343       3887.1078     -1807.1658     -2534.8393     -2118.6912    
+        60   155.01798     -2364.31        92.948309      44.252938      0              0              137.20125     -1928.1435      5793.7978      3521.2541      1421.9416      6110.7678     -1536.937      -2559.5674     -1502.2038    
+        70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
+        80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
+        90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0525488 0.00776173
+  Hal    time: 0.037136 0.548518
+  Mpole  time: 0.586998 8.67026
+  Induce time: 5.01628 74.093
+  Polar  time: 1.07725 15.9116
+  Total  time: 6.77025
+
+       100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
+Loop time of 6.80378 on 32 procs for 100 steps with 648 atoms
+
+Performance: 1.270 ns/day, 18.899 hours/ns, 14.698 timesteps/s
+99.7% CPU use with 32 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 6.7643     | 6.7717     | 6.779      |   0.2 | 99.53
+Bond    | 0.00031311 | 0.00044449 | 0.00060974 |   0.0 |  0.01
+Neigh   | 0.00039627 | 0.00047385 | 0.00058355 |   0.0 |  0.01
+Comm    | 0.018079   | 0.025388   | 0.03285    |   2.6 |  0.37
+Output  | 0.0036767  | 0.0037103  | 0.0039596  |   0.1 |  0.05
+Modify  | 0.00040095 | 0.00049993 | 0.00061333 |   0.0 |  0.01
+Other   |            | 0.001545   |            |       |  0.02
+
+Nlocal:          20.25 ave          26 max          12 min
+Histogram: 1 1 3 1 2 7 3 11 1 2
+Nghost:        1381.97 ave        1413 max        1354 min
+Histogram: 3 5 4 0 6 3 1 4 5 1
+Neighs:        3079.47 ave        4080 max        1858 min
+Histogram: 1 3 1 2 5 6 7 5 0 2
+
+Total # of neighbors = 98543
+Ave neighs/atom = 152.07253
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:06
diff --git a/examples/amoeba/log.water_box.hippo.1 b/examples/amoeba/log.water_box.hippo.1
new file mode 100644
index 0000000000..a49db65721
--- /dev/null
+++ b/examples/amoeba/log.water_box.hippo.1
@@ -0,0 +1,153 @@
+LAMMPS (24 Mar 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.010 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
+        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
+        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
+        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
+        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
+        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
+        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
+        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
+        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0130348 0.00133126
+  Repls  time: 1.10221 11.257
+  Disp   time: 0.909199 9.28573
+  Mpole  time: 1.75286 17.9021
+  Induce time: 3.46637 35.4024
+  Polar  time: 2.22081 22.6813
+  Qxfer  time: 0.326863 3.33828
+  Total  time: 9.79136
+
+       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
+Loop time of 9.81706 on 1 procs for 100 steps with 648 atoms
+
+Performance: 0.880 ns/day, 27.270 hours/ns, 10.186 timesteps/s
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.7915     | 9.7915     | 9.7915     |   0.0 | 99.74
+Bond    | 0.0024566  | 0.0024566  | 0.0024566  |   0.0 |  0.03
+Neigh   | 0.0056616  | 0.0056616  | 0.0056616  |   0.0 |  0.06
+Comm    | 0.0022387  | 0.0022387  | 0.0022387  |   0.0 |  0.02
+Output  | 0.013878   | 0.013878   | 0.013878   |   0.0 |  0.14
+Modify  | 0.00062189 | 0.00062189 | 0.00062189 |   0.0 |  0.01
+Other   |            | 0.0007035  |            |       |  0.01
+
+Nlocal:            648 ave         648 max         648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4282 ave        4282 max        4282 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          98490 ave       98490 max       98490 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 98490
+Ave neighs/atom = 151.99074
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:10
diff --git a/examples/amoeba/log.water_box.hippo.32 b/examples/amoeba/log.water_box.hippo.32
new file mode 100644
index 0000000000..7686b5fd25
--- /dev/null
+++ b/examples/amoeba/log.water_box.hippo.32
@@ -0,0 +1,153 @@
+LAMMPS (24 Mar 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  2 by 4 by 4 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_data CPU = 0.027 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
+        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
+        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
+        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
+        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
+        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
+        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
+        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
+        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0225211 0.0138448
+  Repls  time: 0.0710727 4.36919
+  Disp   time: 0.147228 9.05085
+  Mpole  time: 0.271419 16.6855
+  Induce time: 0.760323 46.7408
+  Polar  time: 0.341361 20.9851
+  Qxfer  time: 0.0127489 0.783737
+  Total  time: 1.62668
+
+       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
+Loop time of 1.65072 on 32 procs for 100 steps with 648 atoms
+
+Performance: 5.234 ns/day, 4.585 hours/ns, 60.579 timesteps/s
+99.7% CPU use with 32 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.6233     | 1.6277     | 1.632      |   0.2 | 98.61
+Bond    | 0.0001841  | 0.00025145 | 0.00041274 |   0.0 |  0.02
+Neigh   | 0.00046301 | 0.00052361 | 0.00059181 |   0.0 |  0.03
+Comm    | 0.013032   | 0.017446   | 0.021961   |   1.7 |  1.06
+Output  | 0.0035779  | 0.0036051  | 0.0038143  |   0.1 |  0.22
+Modify  | 0.00011362 | 0.00018386 | 0.0002631  |   0.0 |  0.01
+Other   |            | 0.0009717  |            |       |  0.06
+
+Nlocal:          20.25 ave          27 max          12 min
+Histogram: 1 1 3 1 6 2 10 4 2 2
+Nghost:        1379.75 ave        1408 max        1345 min
+Histogram: 2 4 1 3 3 4 4 3 2 6
+Neighs:        3077.81 ave        4233 max        1858 min
+Histogram: 1 3 1 4 5 7 6 2 1 2
+
+Total # of neighbors = 98490
+Ave neighs/atom = 151.99074
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/amoeba/log.water_dimer.amoeba.1 b/examples/amoeba/log.water_dimer.amoeba.1
new file mode 100644
index 0000000000..869e0c0eff
--- /dev/null
+++ b/examples/amoeba/log.water_dimer.amoeba.1
@@ -0,0 +1,150 @@
+LAMMPS (24 Mar 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
+        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
+        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
+        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
+        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
+        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
+        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
+        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
+        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
+        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000126119 0.0205557
+  Hal    time: 0.000487693 7.94875
+  Mpole  time: 0.00066233 10.7951
+  Induce time: 0.00328101 53.4761
+  Polar  time: 0.0015627 25.4699
+  Total  time: 0.00613547
+
+       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
+Loop time of 0.00720187 on 1 procs for 100 steps with 6 atoms
+
+Performance: 1199.688 ns/day, 0.020 hours/ns, 13885.283 timesteps/s
+83.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0062208  | 0.0062208  | 0.0062208  |   0.0 | 86.38
+Bond    | 0.00010381 | 0.00010381 | 0.00010381 |   0.0 |  1.44
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.4955e-05 | 1.4955e-05 | 1.4955e-05 |   0.0 |  0.21
+Output  | 0.00075216 | 0.00075216 | 0.00075216 |   0.0 | 10.44
+Modify  | 4.5409e-05 | 4.5409e-05 | 4.5409e-05 |   0.0 |  0.63
+Other   |            | 6.472e-05  |            |       |  0.90
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_dimer.amoeba.4 b/examples/amoeba/log.water_dimer.amoeba.4
new file mode 100644
index 0000000000..e5396339d9
--- /dev/null
+++ b/examples/amoeba/log.water_dimer.amoeba.4
@@ -0,0 +1,150 @@
+LAMMPS (24 Mar 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.009 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
+        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
+        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
+        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
+        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
+        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
+        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
+        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
+        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
+        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000562834 0.0392455
+  Hal    time: 0.000119032 0.829992
+  Mpole  time: 0.000759989 5.29928
+  Induce time: 0.0118027 82.2984
+  Polar  time: 0.00108262 7.54891
+  Total  time: 0.0143414
+
+       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
+Loop time of 0.0169266 on 4 procs for 100 steps with 6 atoms
+
+Performance: 510.439 ns/day, 0.047 hours/ns, 5907.863 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.014229   | 0.01457    | 0.014803   |   0.2 | 86.08
+Bond    | 1.311e-05  | 4.1295e-05 | 6.8411e-05 |   0.0 |  0.24
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00067827 | 0.0008315  | 0.0011965  |   0.0 |  4.91
+Output  | 0.00094515 | 0.0010124  | 0.0011247  |   0.2 |  5.98
+Modify  | 2.1384e-05 | 4.0305e-05 | 5.4006e-05 |   0.0 |  0.24
+Other   |            | 0.0004309  |            |       |  2.55
+
+Nlocal:            1.5 ave           3 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            4.5 ave           6 max           3 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:           3.75 ave          12 max           0 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_dimer.hippo.1 b/examples/amoeba/log.water_dimer.hippo.1
new file mode 100644
index 0000000000..313c462c72
--- /dev/null
+++ b/examples/amoeba/log.water_dimer.hippo.1
@@ -0,0 +1,154 @@
+LAMMPS (24 Mar 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
+        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
+        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
+        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
+        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
+        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
+        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
+        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
+        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
+        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000114914 0.0215289
+  Repls  time: 0.000617533 11.5693
+  Disp   time: 0.000365952 6.85603
+  Mpole  time: 0.000944495 17.6949
+  Induce time: 0.00199722 37.4176
+  Polar  time: 0.0011473 21.4944
+  Qxfer  time: 0.000145366 2.7234
+  Total  time: 0.00533767
+
+       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
+Loop time of 0.0063791 on 1 procs for 100 steps with 6 atoms
+
+Performance: 1354.423 ns/day, 0.018 hours/ns, 15676.190 timesteps/s
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.005435   | 0.005435   | 0.005435   |   0.0 | 85.20
+Bond    | 8.7439e-05 | 8.7439e-05 | 8.7439e-05 |   0.0 |  1.37
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.447e-05  | 1.447e-05  | 1.447e-05  |   0.0 |  0.23
+Output  | 0.00073302 | 0.00073302 | 0.00073302 |   0.0 | 11.49
+Modify  | 4.6662e-05 | 4.6662e-05 | 4.6662e-05 |   0.0 |  0.73
+Other   |            | 6.248e-05  |            |       |  0.98
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_dimer.hippo.4 b/examples/amoeba/log.water_dimer.hippo.4
new file mode 100644
index 0000000000..a56de55964
--- /dev/null
+++ b/examples/amoeba/log.water_dimer.hippo.4
@@ -0,0 +1,154 @@
+LAMMPS (24 Mar 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.009 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
+        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
+        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
+        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
+        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
+        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
+        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
+        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
+        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
+        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000628997 0.0480375
+  Repls  time: 0.000859377 6.5632
+  Disp   time: 0.00015718 1.20041
+  Mpole  time: 0.00153385 11.7143
+  Induce time: 0.0085554 65.339
+  Polar  time: 0.00127985 9.77439
+  Qxfer  time: 7.40915e-05 0.565849
+  Total  time: 0.0130939
+
+       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
+Loop time of 0.0163786 on 4 procs for 100 steps with 6 atoms
+
+Performance: 527.519 ns/day, 0.045 hours/ns, 6105.545 timesteps/s
+98.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.012747   | 0.013356   | 0.013763   |   0.3 | 81.55
+Bond    | 1.4562e-05 | 5.3301e-05 | 0.00010757 |   0.0 |  0.33
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00061214 | 0.001076   | 0.0015518  |   1.0 |  6.57
+Output  | 0.0011991  | 0.0013282  | 0.0015124  |   0.3 |  8.11
+Modify  | 2.2511e-05 | 3.8778e-05 | 5.1854e-05 |   0.0 |  0.24
+Other   |            | 0.0005259  |            |       |  3.21
+
+Nlocal:            1.5 ave           3 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            4.5 ave           6 max           3 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:           3.75 ave          12 max           0 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.amoeba.1 b/examples/amoeba/log.water_hexamer.amoeba.1
new file mode 100644
index 0000000000..af23d3ff82
--- /dev/null
+++ b/examples/amoeba/log.water_hexamer.amoeba.1
@@ -0,0 +1,149 @@
+LAMMPS (24 Mar 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
+        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
+        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
+        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
+        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
+        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
+        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
+        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
+        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
+        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000298703 0.00766228
+  Hal    time: 0.00477252 12.2424
+  Mpole  time: 0.00429886 11.0274
+  Induce time: 0.0189419 48.5895
+  Polar  time: 0.0106573 27.338
+  Total  time: 0.0389836
+
+       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
+Loop time of 0.0403763 on 1 procs for 100 steps with 18 atoms
+
+Performance: 213.987 ns/day, 0.112 hours/ns, 2476.699 timesteps/s
+96.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.039062   | 0.039062   | 0.039062   |   0.0 | 96.74
+Bond    | 0.00018661 | 0.00018661 | 0.00018661 |   0.0 |  0.46
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.665e-05  | 1.665e-05  | 1.665e-05  |   0.0 |  0.04
+Output  | 0.0009741  | 0.0009741  | 0.0009741  |   0.0 |  2.41
+Modify  | 6.7026e-05 | 6.7026e-05 | 6.7026e-05 |   0.0 |  0.17
+Other   |            | 7.005e-05  |            |       |  0.17
+
+Nlocal:             18 ave          18 max          18 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            153 ave         153 max         153 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.amoeba.4 b/examples/amoeba/log.water_hexamer.amoeba.4
new file mode 100644
index 0000000000..a76513acad
--- /dev/null
+++ b/examples/amoeba/log.water_hexamer.amoeba.4
@@ -0,0 +1,150 @@
+LAMMPS (24 Mar 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.009 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
+        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
+        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
+        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
+        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
+        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
+        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
+        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
+        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
+        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000875735 0.0198199
+  Hal    time: 0.00136658 3.09288
+  Mpole  time: 0.0042176 9.5454
+  Induce time: 0.0311498 70.4992
+  Polar  time: 0.00655957 14.8458
+  Total  time: 0.0441847
+
+       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
+Loop time of 0.0471312 on 4 procs for 100 steps with 18 atoms
+
+Performance: 183.318 ns/day, 0.131 hours/ns, 2121.739 timesteps/s
+98.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.044346   | 0.044424   | 0.044557   |   0.0 | 94.26
+Bond    | 9.3929e-05 | 0.00010313 | 0.00011252 |   0.0 |  0.22
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00071684 | 0.00091755 | 0.0010385  |   0.0 |  1.95
+Output  | 0.0011333  | 0.0012027  | 0.0013253  |   0.2 |  2.55
+Modify  | 4.2618e-05 | 5.1978e-05 | 6.2018e-05 |   0.0 |  0.11
+Other   |            | 0.0004322  |            |       |  0.92
+
+Nlocal:            4.5 ave           6 max           3 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:           13.5 ave          15 max          12 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:          38.25 ave          77 max           9 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.hippo.1 b/examples/amoeba/log.water_hexamer.hippo.1
new file mode 100644
index 0000000000..520fb3e3e0
--- /dev/null
+++ b/examples/amoeba/log.water_hexamer.hippo.1
@@ -0,0 +1,153 @@
+LAMMPS (24 Mar 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
+        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
+        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
+        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
+        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
+        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
+        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
+        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
+        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
+        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000305988 0.00772963
+  Repls  time: 0.00615705 15.5535
+  Disp   time: 0.00270421 6.83116
+  Mpole  time: 0.00727575 18.3794
+  Induce time: 0.0137304 34.6848
+  Polar  time: 0.00789202 19.9362
+  Qxfer  time: 0.00151645 3.83073
+  Total  time: 0.0395864
+
+       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
+Loop time of 0.0411107 on 1 procs for 100 steps with 18 atoms
+
+Performance: 210.164 ns/day, 0.114 hours/ns, 2432.456 timesteps/s
+94.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.039681   | 0.039681   | 0.039681   |   0.0 | 96.52
+Bond    | 0.00018196 | 0.00018196 | 0.00018196 |   0.0 |  0.44
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.8274e-05 | 1.8274e-05 | 1.8274e-05 |   0.0 |  0.04
+Output  | 0.0010806  | 0.0010806  | 0.0010806  |   0.0 |  2.63
+Modify  | 7.5438e-05 | 7.5438e-05 | 7.5438e-05 |   0.0 |  0.18
+Other   |            | 7.382e-05  |            |       |  0.18
+
+Nlocal:             18 ave          18 max          18 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            153 ave         153 max         153 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.hippo.4 b/examples/amoeba/log.water_hexamer.hippo.4
new file mode 100644
index 0000000000..4800cbd6d5
--- /dev/null
+++ b/examples/amoeba/log.water_hexamer.hippo.4
@@ -0,0 +1,154 @@
+LAMMPS (24 Mar 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
+        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
+        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
+        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
+        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
+        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
+        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
+        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
+        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
+        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000674024 0.0214167
+  Repls  time: 0.00313927 9.97487
+  Disp   time: 0.000678053 2.15448
+  Mpole  time: 0.00411311 13.0692
+  Induce time: 0.018633 59.2054
+  Polar  time: 0.00385369 12.2449
+  Qxfer  time: 0.000376264 1.19556
+  Total  time: 0.0314718
+
+       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
+Loop time of 0.0345189 on 4 procs for 100 steps with 18 atoms
+
+Performance: 250.298 ns/day, 0.096 hours/ns, 2896.962 timesteps/s
+97.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.031394   | 0.031738   | 0.032246   |   0.2 | 91.94
+Bond    | 5.8552e-05 | 7.4876e-05 | 9.4475e-05 |   0.0 |  0.22
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00068606 | 0.0012736  | 0.0016838  |   1.2 |  3.69
+Output  | 0.00098398 | 0.0010248  | 0.0011389  |   0.2 |  2.97
+Modify  | 3.693e-05  | 4.5649e-05 | 5.4845e-05 |   0.0 |  0.13
+Other   |            | 0.0003625  |            |       |  1.05
+
+Nlocal:            4.5 ave           6 max           3 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:           13.5 ave          15 max          12 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:          38.25 ave          77 max           9 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00

From e07b46c77158dffa400ec5d1b9c2e556c365a667 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 17 May 2022 14:40:09 -0600
Subject: [PATCH 162/585] refactoring edits

---
 examples/amoeba/Compare.sh   |  56 ++++-----
 src/AMOEBA/amoeba_induce.cpp | 215 +----------------------------------
 src/AMOEBA/amoeba_polar.cpp  |  17 ---
 src/AMOEBA/amoeba_utils.cpp  |  56 +++++----
 src/AMOEBA/pair_amoeba.cpp   | 151 ++++++------------------
 src/AMOEBA/pair_amoeba.h     |   2 +-
 6 files changed, 89 insertions(+), 408 deletions(-)

diff --git a/examples/amoeba/Compare.sh b/examples/amoeba/Compare.sh
index 9c57bb8d92..8eaebcee30 100644
--- a/examples/amoeba/Compare.sh
+++ b/examples/amoeba/Compare.sh
@@ -2,51 +2,51 @@
 
 # dimer
 
-kdiff log.water_dimer.amoeba.1 log.water_dimer.amoeba.1.test
-kdiff dump.water_dimer.amoeba.1 dump.water_dimer.amoeba.1.test
+kdiff.py log.water_dimer.amoeba.1 log.water_dimer.amoeba.1.test
+kdiff.py dump.water_dimer.amoeba.1 dump.water_dimer.amoeba.1.test
 
-kdiff log.water_dimer.amoeba.4 log.water_dimer.amoeba.4.test
-kdiff dump.water_dimer.amoeba.4 dump.water_dimer.amoeba.4.test
+kdiff.py log.water_dimer.amoeba.4 log.water_dimer.amoeba.4.test
+kdiff.py dump.water_dimer.amoeba.4 dump.water_dimer.amoeba.4.test
 
-kdiff log.water_dimer.hippo.1 log.water_dimer.hippo.1.test
-kdiff dump.water_dimer.hippo.1 dump.water_dimer.hippo.1.test
+kdiff.py log.water_dimer.hippo.1 log.water_dimer.hippo.1.test
+kdiff.py dump.water_dimer.hippo.1 dump.water_dimer.hippo.1.test
 
-kdiff log.water_dimer.hippo.4 log.water_dimer.hippo.4.test
-kdiff dump.water_dimer.hippo.4 dump.water_dimer.hippo.4.test
+kdiff.py log.water_dimer.hippo.4 log.water_dimer.hippo.4.test
+kdiff.py dump.water_dimer.hippo.4 dump.water_dimer.hippo.4.test
 
 # hexamer
 
-kdiff log.water_hexamer.amoeba.1 log.water_hexamer.amoeba.1.test
-kdiff dump.water_hexamer.amoeba.1 dump.water_hexamer.amoeba.1.test
+kdiff.py log.water_hexamer.amoeba.1 log.water_hexamer.amoeba.1.test
+kdiff.py dump.water_hexamer.amoeba.1 dump.water_hexamer.amoeba.1.test
 
-kdiff log.water_hexamer.amoeba.4 log.water_hexamer.amoeba.4.test
-kdiff dump.water_hexamer.amoeba.4 dump.water_hexamer.amoeba.4.test
+kdiff.py log.water_hexamer.amoeba.4 log.water_hexamer.amoeba.4.test
+kdiff.py dump.water_hexamer.amoeba.4 dump.water_hexamer.amoeba.4.test
 
-kdiff log.water_hexamer.hippo.1 log.water_hexamer.hippo.1.test
-kdiff dump.water_hexamer.hippo.1 dump.water_hexamer.hippo.1.test
+kdiff.py log.water_hexamer.hippo.1 log.water_hexamer.hippo.1.test
+kdiff.py dump.water_hexamer.hippo.1 dump.water_hexamer.hippo.1.test
 
-kdiff log.water_hexamer.hippo.4 log.water_hexamer.hippo.4.test
-kdiff dump.water_hexamer.hippo.4 dump.water_dimer.hippo.4.test
+kdiff.py log.water_hexamer.hippo.4 log.water_hexamer.hippo.4.test
+kdiff.py dump.water_hexamer.hippo.4 dump.water_hexamer.hippo.4.test
 
 # water box
 
-kdiff log.water_box.amoeba.1 log.water_box.amoeba.1.test
-kdiff dump.water_box.amoeba.1 dump.water_box.amoeba.1.test
+kdiff.py log.water_box.amoeba.1 log.water_box.amoeba.1.test
+kdiff.py dump.water_box.amoeba.1 dump.water_box.amoeba.1.test
 
-kdiff log.water_box.amoeba.32 log.water_box.amoeba.32.test
-kdiff dump.water_box.amoeba.32 dump.water_box.amoeba.32.test
+kdiff.py log.water_box.amoeba.32 log.water_box.amoeba.32.test
+kdiff.py dump.water_box.amoeba.32 dump.water_box.amoeba.32.test
 
-kdiff log.water_box.hippo.1 log.water_box.hippo.1.test
-kdiff dump.water_box.hippo.1 dump.water_box.hippo.1.test
+kdiff.py log.water_box.hippo.1 log.water_box.hippo.1.test
+kdiff.py dump.water_box.hippo.1 dump.water_box.hippo.1.test
 
-kdiff log.water_box.hippo.32 log.water_box.hippo.32.test
-kdiff dump.water_box.hippo.32 dump.water_box.hippo.32.test
+kdiff.py log.water_box.hippo.32 log.water_box.hippo.32.test
+kdiff.py dump.water_box.hippo.32 dump.water_box.hippo.32.test
 
 # ubiquitin
 
-kdiff log.ubi.1 log.ubi.1.test
-kdiff dump.ubi.1 dump.ubi.1.test
+kdiff.py log.ubi.1 log.ubi.1.test
+kdiff.py dump.ubi.1 dump.ubi.1.test
 
-kdiff log.ubi.32 log.ubi.32.test
-kdiff dump.ubi.32 dump.ubi.32.test
+kdiff.py log.ubi.32 log.ubi.32.test
+kdiff.py dump.ubi.32 dump.ubi.32.test
 
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index cbd0a2c480..c23e6c4516 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -40,8 +40,6 @@ enum{GORDON1,GORDON2};
 
 #define DEBYE 4.80321    // conversion factor from q-Angs (real units) to Debye
 
-#define UIND_DEBUG 0
-
 /* ----------------------------------------------------------------------
    induce = induced dipole moments via pre-conditioned CG solver
    adapted from Tinker induce0a() routine
@@ -113,17 +111,6 @@ void PairAmoeba::induce()
   crstyle = FIELD;
   comm->reverse_comm(this);
 
-  // DEBUG statements
-
-  /*
-  for (i = 0; i < nlocal; i++)
-    if (atom->tag[i] == 1)
-      printf("AAA FIELD atom %d: field %g %g %g: fieldp %g %g %g\n",
-             atom->tag[i],
-             field[i][0],field[i][1],field[i][2],
-             fieldp[i][0],fieldp[i][1],fieldp[i][2]);
-  */
-
   // set induced dipoles to polarizability times direct field
 
   for (i = 0; i < nlocal; i++) {
@@ -138,17 +125,6 @@ void PairAmoeba::induce()
     }
   }
 
-  // DEBUG statements
-
-  /*
-  for (i = 0; i < nlocal; i++)
-    if (atom->tag[i] == 1)
-      printf("AAA UDIR atom %d: udir %g %g %g: udirp %g %g %g\n",
-             atom->tag[i],
-             DEBYE*udir[i][0],DEBYE*udir[i][1],DEBYE*udir[i][2],
-             DEBYE*udirp[i][0],DEBYE*udirp[i][1],DEBYE*udirp[i][2]);
-  */
-
   // get induced dipoles via the OPT extrapolation method
   // NOTE: any way to rewrite these loops to avoid allocating
   //       uopt,uoptp with a optorder+1 dimension, just optorder ??
@@ -258,20 +234,6 @@ void PairAmoeba::induce()
     crstyle = FIELD;
     comm->reverse_comm(this);
 
-    // DEBUG statements
-
-    /*
-    for (i = 0; i < nlocal; i++)
-      if (atom->tag[i] == 1)
-        printf("UFIELD atom %d: uind %g %g %g uinp %g %g %g "
-               "field %g %g %g: fieldp %g %g %g\n",
-               atom->tag[i],
-               uind[i][0],uind[i][1],uind[i][2],
-               uinp[i][0],uinp[i][1],uinp[i][2],
-               field[i][0],field[i][1],field[i][2],
-               fieldp[i][0],fieldp[i][1],fieldp[i][2]);
-    */
-
     // set initial conjugate gradient residual and conjugate vector
 
     for (i = 0; i < nlocal; i++) {
@@ -307,20 +269,6 @@ void PairAmoeba::induce()
       }
     }
 
-    // DEBUG statements
-
-    /*
-    for (i = 0; i < nlocal; i++)
-      if (atom->tag[i] == 1)
-        printf("CONJ atom %d: rsd %g %g %g rsdp %g %g %g "
-               "conj %g %g %g: conjp %g %g %g\n",
-               atom->tag[i],
-               rsd[i][0],rsd[i][1],rsd[i][2],
-               rsdp[i][0],rsdp[i][1],rsdp[i][2],
-               conj[i][0],conj[i][1],conj[i][2],
-               conjp[i][0],conjp[i][1],conjp[i][2]);
-    */
-
     // conjugate gradient iteration of the mutual induced dipoles
 
     while (!done) {
@@ -345,19 +293,6 @@ void PairAmoeba::induce()
       crstyle = FIELD;
       comm->reverse_comm(this);
 
-      // DEBUG statements
-
-      /*
-      for (i = 0; i < nlocal; i++)
-        if (atom->tag[i] == 1)
-          printf("POST-COMM FIELD atom %d: field %g %g %g: fieldp %g %g %g\n",
-                 atom->tag[i],
-                 uind[i][0],uind[i][1],uind[i][2],
-                 uinp[i][0],uinp[i][1],uinp[i][2],
-                 field[i][0],field[i][1],field[i][2],
-                 fieldp[i][0],fieldp[i][1],fieldp[i][2]);
-      */
-
       for (i = 0; i < nlocal; i++) {
         for (j = 0; j < 3; j++) {
           uind[i][j] = vec[i][j];
@@ -405,17 +340,6 @@ void PairAmoeba::induce()
         }
       }
 
-      // DEBUG statements
-
-      /*
-      for (i = 0; i < nlocal; i++)
-        if (atom->tag[i] == 1)
-          printf("POST-MPI UIND atom %d: uind %g %g %g: uinp %g %g %g\n",
-                 atom->tag[i],
-                 uind[i][0],uind[i][1],uind[i][2],
-                 uinp[i][0],uinp[i][1],uinp[i][2]);
-      */
-
       if (pcgprec) {
         cfstyle = RSD;
         comm->forward_comm(this);
@@ -424,20 +348,6 @@ void PairAmoeba::induce()
         comm->reverse_comm(this);
       }
 
-      // DEBUG statements
-
-      /*
-      for (i = 0; i < nlocal; i++)
-        if (atom->tag[i] == 1)
-          printf("POST-PRECOND atom %d: rsd %g %g %g: rsdp %g %g %g "
-                 "zrsd %g %g %g: zrsdp %g %g %g\n",
-                 atom->tag[i],
-                 rsd[i][0],rsd[i][1],rsd[i][2],
-                 rsdp[i][0],rsdp[i][1],rsdp[i][2],
-                 zrsd[i][0],zrsd[i][1],zrsd[i][2],
-                 zrsdp[i][0],zrsdp[i][1],zrsdp[i][2]);
-      */
-
       b = 0.0;
       bp = 0.0;
 
@@ -483,32 +393,12 @@ void PairAmoeba::induce()
       eps = MAX(epsd,epsp);
       eps = DEBYE * sqrt(eps/atom->natoms);
 
-      /*
-      if (debug) {
-        if (comm->me == 0 && screen) {
-          fprintf(screen,"SCF induced dipole moments: "
-                  "iter %d, RMS residual (Debye) %g\n",iter,eps);
-        }
-      }
-      */
-
       if (eps < poleps) done = true;
       if (eps > epsold) done = true;
       if (iter >= politer) done = true;
 
       //  apply a "peek" iteration to the mutual induced dipoles
 
-      // DEBUG statements
-
-      /*
-      printf("DONE %d\n",done);
-      for (i = 0; i < nlocal; i++)
-        printf("PRE-DONE UIND atom %d: uind %g %g %g: uinp %g %g %g\n",
-               atom->tag[i],
-               uind[i][0],uind[i][1],uind[i][2],
-               uinp[i][0],uinp[i][1],uinp[i][2]);
-      */
-
       if (done) {
         for (i = 0; i < nlocal; i++) {
           term = pcgpeek * poli[i];
@@ -518,17 +408,6 @@ void PairAmoeba::induce()
           }
         }
       }
-
-      // DEBUG statements
-
-      /*
-      for (i = 0; i < nlocal; i++)
-        if (atom->tag[i] == 1)
-          printf("POST-DONE UIND atom %d: uind %g %g %g: uinp %g %g %g\n",
-                 atom->tag[i],
-                 DEBYE*uind[i][0],DEBYE*uind[i][1],DEBYE*uind[i][2],
-                 DEBYE*uinp[i][0],DEBYE*uinp[i][1],DEBYE*uinp[i][2]);
-      */
     }
 
     // terminate the calculation if dipoles failed to converge
@@ -539,11 +418,6 @@ void PairAmoeba::induce()
         error->warning(FLERR,"AMOEBA induced dipoles did not converge");
   }
 
-  // DEBUG output to dump file
-
-  if (UIND_DEBUG)
-    dump6(fp_uind,"id uindx uindy uindz uinpx uinpy uinpz",DEBYE,uind,uinp);
-
   // deallocation of arrays
 
   memory->destroy(poli);
@@ -731,14 +605,6 @@ void PairAmoeba::ufield0c(double **field, double **fieldp)
       field[i][j] += term*uind[i][j];
       fieldp[i][j] += term*uinp[i][j];
     }
-
-    /*
-    // DEBUG
-
-    printf("UMUTUAL2B SELF i %d term %g aewald %g uind %g %g %g field %g %g %g\n",
-           atom->tag[i],term,aewald,
-           uind[i][0],uind[i][1],uind[i][2],field[i][0],field[i][1],field[i][2]);
-    */
   }
 }
 
@@ -939,18 +805,6 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
       pclist[3] = rr5*yr*yr - rr3;
       pclist[4] = rr5*yr*zr;
       pclist[5] = rr5*zr*zr - rr3;
-
-      // DEBUG
-
-      /*
-      printf("PCLIST: ij %d %d: pc1-6 %g %g %g %g %g %g\n",
-             atom->tag[i],atom->tag[j],
-             pclist[0],pclist[1],pclist[2],pclist[3],pclist[4],pclist[5]);
-      printf("  AMOEBA: scale35 %g %g pdamp %g thole %g "
-             "pgamma %g facUscale %g damp %g\n",
-             scale3,scale5,pdamp[jtype],thole[jtype],pgamma,factor_uscale,damp);
-      */
-
       pclist += 6;
     }
   }
@@ -1054,11 +908,6 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
     }
   }
 
-  /*
-  printf("fuind %g %g %g \n",fuind[0][0],fuind[0][1],fuind[0][2]);
-  printf("fuinp %g %g %g \n",fuinp[0][0],fuinp[0][1],fuinp[0][2]);
-  */
-
   // gridpre = my portion of 4d grid in brick decomp w/ ghost values
 
   double ****gridpre = (double ****) ic_kspace->zero();
@@ -1106,16 +955,6 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
 
   fphi_uind(gridpost,fdip_phi1,fdip_phi2,fdip_sum_phi);
 
-  // printf ("fdip_phi1_uind %g %g %g %g %g %g %g %g %g %g\n",
-  // fdip_phi1[0][0],
-  // fdip_phi1[0][1],fdip_phi1[0][2],fdip_phi1[0][3],fdip_phi1[0][4],fdip_phi1[0][5],
-  // fdip_phi1[0][6],fdip_phi1[0][7],fdip_phi1[0][8],fdip_phi1[0][9],fdip_phi1[0][10]);
-
-  // printf ("fdip_phi2_uind %g %g %g %g %g %g %g %g %g %g\n",
-  // fdip_phi2[0][0],
-  // fdip_phi2[0][1],fdip_phi2[0][2],fdip_phi2[0][3],fdip_phi2[0][4],fdip_phi2[0][5],
-  // fdip_phi2[0][6],fdip_phi2[0][7],fdip_phi2[0][8],fdip_phi2[0][9],fdip_phi2[0][10]);
-
   // store fractional reciprocal potentials for OPT method
 
   if (poltyp == OPT) {
@@ -1217,21 +1056,6 @@ void PairAmoeba::umutual2b(double **field, double **fieldp)
       fkp[1] = tdipdip[1]*uinpi[0] + tdipdip[3]*uinpi[1] + tdipdip[4]*uinpi[2];
       fkp[2] = tdipdip[2]*uinpi[0] + tdipdip[4]*uinpi[1] + tdipdip[5]*uinpi[2];
 
-      // DEBUG
-
-      /*
-      if (atom->tag[i] == 1 || atom->tag[j] == 1) {
-        printf ("TDIPDIP ij %d %d: tdd %g %g %g %g %g %g\n",
-                atom->tag[i],atom->tag[j],
-                tdipdip[0],tdipdip[1],tdipdip[2],
-                tdipdip[3],tdipdip[4],tdipdip[5]);
-        printf ("FIDFKD ij %d %d: fid %g %g %g fkd %g %g %g\n",
-                atom->tag[i],atom->tag[j],
-                fid[0],fid[1],fid[2],
-                fkd[0],fkd[1],fkd[2]);
-      }
-      */
-
       tdipdip += 6;
 
       // increment the field at each site due to this interaction
@@ -1375,11 +1199,6 @@ void PairAmoeba::udirect1(double **field)
 
   fphi_mpole(gridpost,fphi);
 
-        // printf ("fphi %g %g %g %g %g %g %g %g %g %g %g %g\n",
-        //      fphi[1][1],fphi[1][2],fphi[1][3],fphi[1][4],fphi[1][5],
-  //   fphi[1][6],fphi[1][7],fphi[1][8],fphi[1][9],fphi[1][10],
-  //   fphi[1][11],fphi[1][12]);
-
   // convert the field from fractional to Cartesian
 
   fphi_to_cphi(fphi,cphi);
@@ -1450,7 +1269,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  // NOTE: doesn't this have a problem if aewald is tiny ??
+  // NOTE: does this have a problem if aewald is tiny ??
 
   aesq2 = 2.0 * aewald * aewald;
   aesq2n = 0.0;
@@ -1496,18 +1315,6 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
       vali = pval[i];
     }
 
-    // DEBUG
-
-    /*
-    if (atom->tag[i] == 4) {
-      printf("Atom 4 is in group %d\n",igroup);
-      printf("Atoms in same group:");
-      for (int ig = 0; ig < atom->nlocal; ig++)
-        if (amgroup[ig] == igroup) printf(" %d",atom->tag[ig]);
-      printf("\n");
-    }
-    */
-
     // evaluate all sites within the cutoff distance
 
     for (jj = 0; jj < jnum; jj++) {
@@ -1546,16 +1353,6 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
         }
       }
 
-      // DEBUG
-
-      /*
-      if (atom->tag[i] == 4 || atom->tag[j] == 4) {
-        printf("PAIR ij %d %d ij group %d %d wpdu scale %g %g %g %g\n",
-               atom->tag[i],atom->tag[j],igroup,jgroup,
-               factor_wscale,factor_pscale,factor_dscale,factor_uscale);
-      }
-      */
-
       r = sqrt(r2);
       rr1 = 1.0 / r;
       rr2 = rr1 * rr1;
@@ -1749,16 +1546,6 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
           rr3ik = bn[1] - (1.0-scalek*dmpik[2])*rr3;
           rr5ik = bn[2] - (1.0-scalek*dmpik[4])*rr5;
 
-          // DEBUG
-
-          /*
-          if (atom->tag[i] == 1 || atom->tag[j] == 1)
-            printf ("DAMPMUT ij %d %d: bn12 %g %g dmpik-01234 %g %g %g %g %g\n",
-                    atom->tag[i],atom->tag[j],
-                    bn[1],bn[2],
-                    dmpik[0],dmpik[1],dmpik[2],dmpik[3],dmpik[4]);
-          */
-
           neighptr[n++] = j;
           tdipdip[ndip++] = -rr3ik + rr5ik*xr*xr;
           tdipdip[ndip++] = rr5ik*xr*yr;
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index d067fd5dc0..302121ebc6 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -23,10 +23,6 @@
 #include "math_const.h"
 #include "memory.h"
 
-// DEBUG
-
-#include "error.h"
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -1436,8 +1432,6 @@ void PairAmoeba::polar_kspace()
     }
   }
 
-  //PRINT fuind
-
   // gridpre2 = my portion of 4d grid in brick decomp w/ ghost values
 
   double ****gridpre2 = (double ****) pc_kspace->zero();
@@ -1880,17 +1874,6 @@ void PairAmoeba::polar_kspace()
 
   double ***gridpre = (double ***) p_kspace->zero();
 
-  // DEBUG
-
-  double psum = 0.0;
-  for (k = p_kspace->nzlo_out; k <= p_kspace->nzhi_out; k++) {
-    for (j = p_kspace->nylo_out; j <= p_kspace->nyhi_out; j++) {
-      for (i = p_kspace->nxlo_out; i <= p_kspace->nxhi_out; i++) {
-        psum += gridpre[k][j][i];
-      }
-    }
-  }
-
   // map atoms to grid
 
   grid_mpole(fmp,gridpre);
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index c52b8bbcac..059587a093 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -30,7 +30,7 @@ enum{NOFRAME,ZONLY,ZTHENX,BISECTOR,ZBISECT,THREEFOLD};
 
 /* ----------------------------------------------------------------------
    kmpole performs one-time assignment of
-     xaxis,yaxis,zaxis multipole neighbors to each owned atom
+     xyzaxis multipole neighbors to each owned atom
      any of the values can be 0 if not used
      yaxis can later be negative due to chkpole()
    also sets polaxe and pole[13] multipole for each owned atom
@@ -52,9 +52,7 @@ void PairAmoeba::kmpole()
 
   amtype = atom->ivector[index_amtype];
   int *polaxe = atom->ivector[index_polaxe];
-  double *xaxis = atom->dvector[index_xaxis];
-  double *yaxis = atom->dvector[index_yaxis];
-  double *zaxis = atom->dvector[index_zaxis];
+  double **xyzaxis = atom->darray[index_xyzaxis];
   double **pole = fixpole->astore;
 
   int **nspecial = atom->nspecial;
@@ -125,9 +123,9 @@ void PairAmoeba::kmpole()
             if (ktype == xtype) {
               if (ytype == 0 && !flag) {
                 flag = 1;
-                zaxis[i] = ubuf(jneigh).d;
-                xaxis[i] = ubuf(kneigh).d;
-                yaxis[i] = 0.0;
+                xyzaxis[i][2] = ubuf(jneigh).d;
+                xyzaxis[i][0] = ubuf(kneigh).d;
+                xyzaxis[i][1] = 0.0;
                 polaxe[i] = mpaxis[itype][iframe];
                 for (j = 0; j < 13; j++)
                   pole[i][j] = fpole[itype][iframe][j];
@@ -141,9 +139,9 @@ void PairAmoeba::kmpole()
                   mtype = amtype[m];
                   if (mtype == ytype && !flag) {
                     flag = 1;
-                    zaxis[i] = ubuf(jneigh).d;
-                    xaxis[i] = ubuf(kneigh).d;
-                    yaxis[i] = ubuf(mneigh).d;
+                    xyzaxis[i][2] = ubuf(jneigh).d;
+                    xyzaxis[i][0] = ubuf(kneigh).d;
+                    xyzaxis[i][1] = ubuf(mneigh).d;
                     polaxe[i] = mpaxis[itype][iframe];
                     for (j = 0; j < 13; j++)
                       pole[i][j] = fpole[itype][iframe][j];
@@ -183,9 +181,9 @@ void PairAmoeba::kmpole()
             if (ktype == xtype) {
               if (ytype == 0 && !flag) {
                 flag = 1;
-                zaxis[i] = ubuf(jneigh).d;
-                xaxis[i] = ubuf(kneigh).d;
-                yaxis[i] = 0.0;
+                xyzaxis[i][2] = ubuf(jneigh).d;
+                xyzaxis[i][0] = ubuf(kneigh).d;
+                xyzaxis[i][1] = 0.0;
                 polaxe[i] = mpaxis[itype][iframe];
                 for (j = 0; j < 13; j++)
                   pole[i][j] = fpole[itype][iframe][j];
@@ -203,9 +201,9 @@ void PairAmoeba::kmpole()
                   if (!path) continue;
                   if (mtype == ytype && !flag) {
                     flag = 1;
-                    zaxis[i] = ubuf(jneigh).d;
-                    xaxis[i] = ubuf(kneigh).d;
-                    yaxis[i] = ubuf(mneigh).d;
+                    xyzaxis[i][2] = ubuf(jneigh).d;
+                    xyzaxis[i][0] = ubuf(kneigh).d;
+                    xyzaxis[i][1] = ubuf(mneigh).d;
                     polaxe[i] = mpaxis[itype][iframe];
                     for (j = 0; j < 13; j++)
                       pole[i][j] = fpole[itype][iframe][j];
@@ -234,8 +232,8 @@ void PairAmoeba::kmpole()
         if (jtype == ztype) {
           if (xtype == 0 && !flag) {
             flag = 1;
-            zaxis[i] = ubuf(jneigh).d;
-            xaxis[i] = yaxis[i] = 0.0;
+            xyzaxis[i][2] = ubuf(jneigh).d;
+            xyzaxis[i][0] = xyzaxis[i][1] = 0.0;
             polaxe[i] = mpaxis[itype][iframe];
             for (j = 0; j < 13; j++)
               pole[i][j] = fpole[itype][iframe][j];
@@ -254,7 +252,7 @@ void PairAmoeba::kmpole()
       ztype = zpole[itype][iframe];
       if (ztype == 0 && !flag) {
         flag = 1;
-        zaxis[i] = xaxis[i] = yaxis[i] = 0.0;
+        xyzaxis[i][2] = xyzaxis[i][0] = xyzaxis[i][2] = 0.0;
         polaxe[i] = mpaxis[itype][iframe];
         for (j = 0; j < 13; j++)
           pole[i][j] = fpole[itype][iframe][j];
@@ -297,8 +295,8 @@ void PairAmoeba::chkpole(int i)
   double **pole = fixpole->astore;
 
   int *polaxe = atom->ivector[index_polaxe];
-  double *yaxis = atom->dvector[index_yaxis];
-  tagint yaxisID = (tagint) ubuf(yaxis[i]).i;
+  double **xyzaxis = atom->darray[index_xyzaxis];
+  tagint yaxisID = (tagint) ubuf(xyzaxis[i][1]).i;
 
   // test for chirality inversion
   // if not, return
@@ -334,7 +332,7 @@ void PairAmoeba::chkpole(int i)
   // flip sign in permanent yaxis, not yaxis2local
 
   if ((yaxisID < 0 && vol > 0.0) || (yaxisID > 0 && vol < 0.0)) {
-    yaxis[i] = -ubuf(yaxisID).d;
+    xyzaxis[i][1] = -ubuf(yaxisID).d;
     pole[i][2] = -pole[i][2];
     pole[i][5] = -pole[i][5];
     pole[i][7] = -pole[i][7];
@@ -716,21 +714,19 @@ void PairAmoeba::find_multipole_neighbors()
   tagint xaxisID,yaxisID,zaxisID;
 
   // grab current pts for xaxis,yaxis,zaxis
-  // xyz axis[i] = atom IDs that atom I uses for its multipole orientation
+  // xyzaxis[i] = atom IDs that atom I uses for its multipole orientation
   // can be zero if not used, in which case set local index to self
   // yaxis can be negative, in which case use absolute value
 
-  double *xaxis = atom->dvector[index_xaxis];
-  double *yaxis = atom->dvector[index_yaxis];
-  double *zaxis = atom->dvector[index_zaxis];
+  double **xyzaxis = atom->darray[index_xyzaxis];
 
   int nlocal = atom->nlocal;
   int nmissing = 0;
 
   for (int i = 0; i < nlocal; i++) {
-    xaxisID = (tagint) ubuf(xaxis[i]).i;
-    yaxisID = (tagint) ubuf(yaxis[i]).i;
-    zaxisID = (tagint) ubuf(zaxis[i]).i;
+    xaxisID = (tagint) ubuf(xyzaxis[i][0]).i;
+    yaxisID = (tagint) ubuf(xyzaxis[i][1]).i;
+    zaxisID = (tagint) ubuf(xyzaxis[i][2]).i;
 
     if (xaxisID) {
       index = atom->map(xaxisID);
@@ -742,7 +738,7 @@ void PairAmoeba::find_multipole_neighbors()
     } else xaxis2local[i] = i;
 
     if (yaxisID) {
-      if (yaxis[i] < 0) yaxisID = -yaxisID;
+      if (xyzaxis[i][1] < 0) yaxisID = -yaxisID;
       index = atom->map(yaxisID);
       if (index == -1) nmissing++;
       else {
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 0c9f6f8b6e..8bae12955a 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -316,7 +316,7 @@ void PairAmoeba::compute(int eflag, int vflag)
 
   // if reneighboring step:
   // augment neighbor list to include 1-5 neighbor flags
-  // re-create xyz axis2local and red2local
+  // re-create red2local and xyz axis2local
   // re-create induce neighbor list
 
   if (neighbor->ago == 0) {
@@ -710,15 +710,9 @@ void PairAmoeba::init_style()
   index_redID = atom->find_custom("redID",flag,cols);
   if (index_redID < 0 || !flag || cols)
     error->all(FLERR,"Pair amoeba redID is not defined");
-  index_xaxis = atom->find_custom("xaxis",flag,cols);
-  if (index_xaxis < 0 || !flag || cols)
-    error->all(FLERR,"Pair amoeba xaxis is not defined");
-  index_yaxis = atom->find_custom("yaxis",flag,cols);
-  if (index_yaxis < 0 || !flag || cols)
-    error->all(FLERR,"Pair amoeba yaxis is not defined");
-  index_zaxis = atom->find_custom("zaxis",flag,cols);
-  if (index_zaxis < 0 || !flag || cols)
-    error->all(FLERR,"Pair amoeba zaxis is not defined");
+  index_xyzaxis = atom->find_custom("xyzaxis",flag,cols);
+  if (index_xyzaxis < 0 || !flag || cols == 0)
+    error->all(FLERR,"Pair amoeba xyzaxis is not defined");
 
   index_polaxe = atom->find_custom("polaxe",flag,cols);
   if (index_polaxe < 0 || flag || cols)
@@ -1995,11 +1989,8 @@ void PairAmoeba::mix()
   double TWOSIX = pow(2.0,1.0/6.0);
 
   for (i = 1; i <= n_amclass; i++) {
-
-    // printf("MIX i %d nclass %d eps %g sigma %g\n",
-    //        i,n_amclass,vdwl_eps[i],vdwl_sigma[i]);
-
     for (j = i; j <= n_amclass; j++) {
+
       ei = vdwl_eps[i];
       ej = vdwl_eps[j];
       ri = vdwl_sigma[i];
@@ -2099,21 +2090,43 @@ void *PairAmoeba::extract(const char *str, int &dim)
 
 /* ----------------------------------------------------------------------
   grow local vectors and arrays if necessary
-  keep them atom->nmax in length
-  NOTE: some of these do not need to grow unless nlocal > atom->nmax
-        these are ones that never store ghost values
-        could realloc them separately
-        e.g. thetai,igrid,fopt
+  some need space for ghost atoms, most do not
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::grow_local()
 {
+  // only reallocate if nlocal > nmax
+
+  if (atom->nlocal > nmax) {
+  }
+
+
+
+    // forward/reverse comm, so ghost values
+    uind;
+    uinp;
+    uopt;
+    uoptp;
+    rsd;
+    rsdp;
+    xred;  // AMOEBA
+
+    memory->destroy(rsd);
+    memory->destroy(rsdp);
+    memory->create(rsd,nmax,3,"amoeba:rsd");
+    memory->create(rsdp,nmax,3,"amoeba:rsdp");
+
+
+    memory->destroy(rpole);
+    memory->create(rpole,nmax,13,"amoeba:rpole");
+
+  
+
   // free vectors and arrays
 
   memory->destroy(xaxis2local);
   memory->destroy(yaxis2local);
   memory->destroy(zaxis2local);
-  memory->destroy(rpole);
   memory->destroy(tq);
 
   if (amoeba) {
@@ -2134,8 +2147,6 @@ void PairAmoeba::grow_local()
   memory->destroy(fieldp);
   memory->destroy(ufld);
   memory->destroy(dufld);
-  memory->destroy(rsd);
-  memory->destroy(rsdp);
   memory->destroy(zrsd);
   memory->destroy(zrsdp);
 
@@ -2164,7 +2175,6 @@ void PairAmoeba::grow_local()
   memory->create(xaxis2local,nmax,"amoeba:xaxis2local");
   memory->create(yaxis2local,nmax,"amoeba:yaxis2local");
   memory->create(zaxis2local,nmax,"amoeba:zaxis2local");
-  memory->create(rpole,nmax,13,"amoeba:rpole");
   memory->create(tq,nmax,3,"amoeba:tq");
 
   if (amoeba) {
@@ -2185,8 +2195,6 @@ void PairAmoeba::grow_local()
   memory->create(fieldp,nmax,3,"amoeba:fieldp");
   memory->create(ufld,nmax,3,"amoeba:ufld");
   memory->create(dufld,nmax,6,"amoeba:dufld");
-  memory->create(rsd,nmax,3,"amoeba:rsd");
-  memory->create(rsdp,nmax,3,"amoeba:rsdp");
   memory->create(zrsd,nmax,3,"amoeba:zrsd");
   memory->create(zrsdp,nmax,3,"amoeba:zrsdp");
 
@@ -2212,96 +2220,3 @@ void PairAmoeba::grow_local()
   }
 }
 
-// ----------------------------------------------------------------------
-// debug output methods
-// ----------------------------------------------------------------------
-
-/* ----------------------------------------------------------------------
-   dump ID + 6 values from 2 (N,3) per-atom arrays
-   only proc 0 can write
-   file is already open
-------------------------------------------------------------------------- */
-
-void PairAmoeba::dump6(FILE *fp, const char *columns, double scale,
-                       double **a, double **b)
-{
-  int i,j,m;
-  MPI_Status status;
-  MPI_Request request;
-
-  // setup
-
-  int size_one = 7;
-  int nlocal = atom->nlocal;
-
-  char boundstr[9];          // encoding of boundary flags
-  domain->boundary_string(boundstr);
-
-  int maxlocal;
-  MPI_Allreduce(&nlocal,&maxlocal,1,MPI_INT,MPI_MAX,world);
-
-  double *buf;
-  memory->create(buf,maxlocal*size_one,"amoeba:buf");
-
-  // pack my data
-
-  tagint *tag = atom->tag;
-
-  m = 0;
-  for (i = 0; i < nlocal; i++) {
-    buf[m++] = tag[i];
-    buf[m++] = scale*a[i][0];
-    buf[m++] = scale*a[i][1];
-    buf[m++] = scale*a[i][2];
-    buf[m++] = scale*b[i][0];
-    buf[m++] = scale*b[i][1];
-    buf[m++] = scale*b[i][2];
-  }
-
-  // write file
-
-  if (me == 0) {
-    fprintf(fp,"ITEM: TIMESTEP\n");
-    fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
-    fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
-    fprintf(fp,BIGINT_FORMAT "\n",atom->natoms);
-    fprintf(fp,"ITEM: BOX BOUNDS %s\n",boundstr);
-    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[0],domain->boxhi[0]);
-    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[1],domain->boxhi[1]);
-    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[2],domain->boxhi[2]);
-    fprintf(fp,"ITEM: ATOMS %s\n",columns);
-  }
-
-  int nlines;
-  double tmp;
-
-  if (me == 0) {
-    for (int iproc = 0; iproc < nprocs; iproc++) {
-      if (iproc) {
-        MPI_Irecv(buf,maxlocal*size_one,MPI_DOUBLE,iproc,0,world,&request);
-        MPI_Send(&tmp,0,MPI_INT,iproc,0,world);
-        MPI_Wait(&request,&status);
-        MPI_Get_count(&status,MPI_DOUBLE,&nlines);
-        nlines /= size_one;
-      } else nlines = nlocal;
-
-      m = 0;
-      for (i = 0; i < nlines; i++) {
-        for (j = 0; j < size_one; j++) {
-          if (j == 0) fprintf(fp,"%d",static_cast<tagint> (buf[m]));
-          else fprintf(fp," %g",buf[m]);
-          m++;
-        }
-        fprintf(fp,"\n");
-      }
-    }
-
-  } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
-    MPI_Rsend(buf,nlocal*size_one,MPI_DOUBLE,0,0,world);
-  }
-
-  // clean up
-
-  memory->destroy(buf);
-}
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 0057219b98..5de382e2d9 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -159,7 +159,7 @@ class PairAmoeba : public Pair {
   // static per-atom properties, must persist as atoms migrate
 
   int index_amtype,index_amgroup,index_redID;
-  int index_xaxis,index_yaxis,index_zaxis,index_polaxe,index_pval;
+  int index_xyzaxis,index_polaxe,index_pval;
 
   int *amtype;                    // AMOEBA type, 1 to N_amtype
   int *amgroup;                   // AMOEBA polarization group, 1 to Ngroup

From dbcc08ba00f2542b788727304a864b593608f042 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 17 May 2022 16:26:53 -0600
Subject: [PATCH 163/585] more refactoring for memory usage

---
 examples/amoeba/dump.ubi                      | 19492 ++++++++++++++++
 examples/amoeba/dump.ubi.1.test               | 19492 ++++++++++++++++
 examples/amoeba/dump.ubi.32.test              | 19492 ++++++++++++++++
 examples/amoeba/dump.water_box.amoeba.1.test  |  7227 ++++++
 examples/amoeba/dump.water_box.amoeba.32.test |  7227 ++++++
 examples/amoeba/dump.water_box.hippo.1.test   |  7227 ++++++
 examples/amoeba/dump.water_box.hippo.32.test  |  7227 ++++++
 .../amoeba/dump.water_dimer.amoeba.1.test     |   165 +
 .../amoeba/dump.water_dimer.amoeba.4.test     |   165 +
 examples/amoeba/dump.water_dimer.hippo.1.test |   165 +
 examples/amoeba/dump.water_dimer.hippo.4.test |   165 +
 .../amoeba/dump.water_hexamer.amoeba.1.test   |   297 +
 .../amoeba/dump.water_hexamer.amoeba.4.test   |   297 +
 .../amoeba/dump.water_hexamer.hippo.1.test    |   297 +
 .../amoeba/dump.water_hexamer.hippo.4.test    |   297 +
 examples/amoeba/in.ubiquitin.test             |    56 +
 examples/amoeba/in.water_box.amoeba           |     5 +-
 examples/amoeba/in.water_box.amoeba.test      |    48 +
 examples/amoeba/in.water_box.hippo            |     5 +-
 examples/amoeba/in.water_box.hippo.test       |    48 +
 examples/amoeba/in.water_dimer.amoeba         |     5 +-
 examples/amoeba/in.water_dimer.amoeba.test    |    48 +
 examples/amoeba/in.water_dimer.hippo          |     5 +-
 examples/amoeba/in.water_dimer.hippo.test     |    48 +
 examples/amoeba/in.water_hexamer.amoeba       |     5 +-
 examples/amoeba/in.water_hexamer.amoeba.test  |    48 +
 examples/amoeba/in.water_hexamer.hippo        |     5 +-
 examples/amoeba/in.water_hexamer.hippo.test   |    48 +
 examples/amoeba/log.ubi.1.test                |   162 +
 examples/amoeba/log.ubi.32.test               |   162 +
 examples/amoeba/log.water_box.amoeba.1.test   |   149 +
 examples/amoeba/log.water_box.amoeba.32.test  |   149 +
 examples/amoeba/log.water_box.hippo.1.test    |   153 +
 examples/amoeba/log.water_box.hippo.32.test   |   153 +
 examples/amoeba/log.water_dimer.amoeba.1.test |   150 +
 examples/amoeba/log.water_dimer.amoeba.4.test |   150 +
 examples/amoeba/log.water_dimer.hippo.1.test  |   154 +
 examples/amoeba/log.water_dimer.hippo.4.test  |   154 +
 .../amoeba/log.water_hexamer.amoeba.1.test    |   149 +
 .../amoeba/log.water_hexamer.amoeba.4.test    |   150 +
 .../amoeba/log.water_hexamer.hippo.1.test     |   153 +
 .../amoeba/log.water_hexamer.hippo.4.test     |   154 +
 src/AMOEBA/amoeba_induce.cpp                  |    80 +-
 src/AMOEBA/amoeba_kspace.cpp                  |     1 -
 src/AMOEBA/amoeba_multipole.cpp               |    52 -
 src/AMOEBA/amoeba_polar.cpp                   |    37 -
 src/AMOEBA/pair_amoeba.cpp                    |   247 +-
 src/AMOEBA/pair_amoeba.h                      |    20 +-
 48 files changed, 91964 insertions(+), 221 deletions(-)
 create mode 100644 examples/amoeba/dump.ubi
 create mode 100644 examples/amoeba/dump.ubi.1.test
 create mode 100644 examples/amoeba/dump.ubi.32.test
 create mode 100644 examples/amoeba/dump.water_box.amoeba.1.test
 create mode 100644 examples/amoeba/dump.water_box.amoeba.32.test
 create mode 100644 examples/amoeba/dump.water_box.hippo.1.test
 create mode 100644 examples/amoeba/dump.water_box.hippo.32.test
 create mode 100644 examples/amoeba/dump.water_dimer.amoeba.1.test
 create mode 100644 examples/amoeba/dump.water_dimer.amoeba.4.test
 create mode 100644 examples/amoeba/dump.water_dimer.hippo.1.test
 create mode 100644 examples/amoeba/dump.water_dimer.hippo.4.test
 create mode 100644 examples/amoeba/dump.water_hexamer.amoeba.1.test
 create mode 100644 examples/amoeba/dump.water_hexamer.amoeba.4.test
 create mode 100644 examples/amoeba/dump.water_hexamer.hippo.1.test
 create mode 100644 examples/amoeba/dump.water_hexamer.hippo.4.test
 create mode 100644 examples/amoeba/in.ubiquitin.test
 create mode 100644 examples/amoeba/in.water_box.amoeba.test
 create mode 100644 examples/amoeba/in.water_box.hippo.test
 create mode 100644 examples/amoeba/in.water_dimer.amoeba.test
 create mode 100644 examples/amoeba/in.water_dimer.hippo.test
 create mode 100644 examples/amoeba/in.water_hexamer.amoeba.test
 create mode 100644 examples/amoeba/in.water_hexamer.hippo.test
 create mode 100644 examples/amoeba/log.ubi.1.test
 create mode 100644 examples/amoeba/log.ubi.32.test
 create mode 100644 examples/amoeba/log.water_box.amoeba.1.test
 create mode 100644 examples/amoeba/log.water_box.amoeba.32.test
 create mode 100644 examples/amoeba/log.water_box.hippo.1.test
 create mode 100644 examples/amoeba/log.water_box.hippo.32.test
 create mode 100644 examples/amoeba/log.water_dimer.amoeba.1.test
 create mode 100644 examples/amoeba/log.water_dimer.amoeba.4.test
 create mode 100644 examples/amoeba/log.water_dimer.hippo.1.test
 create mode 100644 examples/amoeba/log.water_dimer.hippo.4.test
 create mode 100644 examples/amoeba/log.water_hexamer.amoeba.1.test
 create mode 100644 examples/amoeba/log.water_hexamer.amoeba.4.test
 create mode 100644 examples/amoeba/log.water_hexamer.hippo.1.test
 create mode 100644 examples/amoeba/log.water_hexamer.hippo.4.test

diff --git a/examples/amoeba/dump.ubi b/examples/amoeba/dump.ubi
new file mode 100644
index 0000000000..743c5e68dc
--- /dev/null
+++ b/examples/amoeba/dump.ubi
@@ -0,0 +1,19492 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+9737
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 5.4990000000000002e+01
+0.0000000000000000e+00 4.1909999999999997e+01
+0.0000000000000000e+00 4.1909999999999997e+01
+ITEM: ATOMS id type x y z fx fy fz
+1 1 9.9631 5.60476 0.008413 6.29384 29.5246 19.0744
+2 2 9.59585 5.61686 40.5223 49.6095 -15.082 -19.7261
+3 2 8.19009 6.07902 40.3725 -38.3002 -36.0401 31.6494
+4 3 7.228 5.27674 40.5663 25.6537 34.3003 -15.2325
+5 4 9.24854 5.32486 0.671238 -4.4712 -3.37565 -7.28982
+6 4 10.3108 6.54317 0.309331 -11.8382 -28.5043 -8.77497
+7 4 10.7093 4.95217 0.170763 9.79439 -2.80927 4.02983
+8 4 10.3426 6.38567 40.0332 -19.5644 -29.2331 3.89265
+9 2 9.77742 4.13431 39.9813 -28.2245 -12.7597 2.79543
+10 2 9.48564 3.81758 38.4974 43.5672 -24.1926 -8.96475
+11 5 10.1176 2.11667 38.0047 -9.19737 11.9016 12.5734
+12 2 9.21456 1.10205 39.2112 31.2522 23.9396 11.6177
+13 4 8.99594 3.48122 40.5964 28.5446 19.8656 -13.413
+14 4 10.8136 3.75653 40.1807 -3.6049 4.77507 7.99264
+15 4 10.0744 4.47991 37.8007 -16.03 7.55553 14.4224
+16 4 8.42529 3.84402 38.2863 -20.8998 9.83371 -6.83213
+17 4 9.47601 1.46641 40.2263 -2.07893 -1.87234 0.341628
+18 4 9.53146 0.065851 39.1813 1.34892 -20.4385 -9.90461
+19 4 8.1577 1.22135 39.0727 -30.8502 -1.48556 -5.54631
+20 1 8.07565 7.408 40.3203 38.3461 4.68909 -14.5778
+21 2 6.84679 8.08521 40.1985 -59.0929 12.5985 8.76694
+22 2 6.18936 7.48414 38.9048 -11.7821 0.575019 41.3478
+23 3 6.7346 7.67531 37.8418 13.9355 0.826162 -41.115
+24 4 8.95137 7.92937 40.1018 -13.7432 5.12585 4.7357
+25 4 6.17099 7.78674 41.0889 17.7478 9.29385 -16.8634
+26 2 7.04543 9.68435 40.1788 6.06779 -36.4281 36.3417
+27 2 5.78315 10.5437 40.1541 10.0153 13.6856 -31.2349
+28 2 4.87823 10.4891 38.8981 8.0898 32.2503 -21.0798
+29 3 5.10035 11.2936 37.9551 -6.38068 -25.249 23.2549
+30 1 3.78765 9.69754 38.9447 7.74282 -10.5609 -2.0448
+31 4 7.77413 9.91905 39.4336 6.93206 10.4159 -38.5359
+32 4 7.65159 10.0279 41.0787 -15.5363 -12.6708 -2.68622
+33 4 6.21166 11.5927 40.0353 -14.0103 -9.11046 14.0038
+34 4 5.24199 10.4471 41.1154 -6.90019 6.03163 0.39253
+35 4 3.64982 9.13451 39.798 -8.63839 -3.4701 -4.98201
+36 4 3.18526 9.53497 38.0983 12.4509 11.2825 18.2671
+37 1 5.03649 6.76821 39.0271 29.2025 12.626 -49.9624
+38 2 4.1742 6.30537 37.9199 2.45922 -5.77224 11.4432
+39 2 2.7281 6.64357 38.2301 -33.27 13.9739 -28.2234
+40 3 2.48558 7.27851 39.247 -7.20167 1.94081 18.2399
+41 4 4.56901 6.92293 39.8729 -36.0812 -3.10094 47.9009
+42 4 4.41115 6.93099 37.0362 4.08063 -6.87028 -11.6053
+43 2 4.30896 4.77224 37.6863 5.60806 -34.2262 -10.7438
+44 2 3.61194 3.83713 38.7945 21.7291 41.8848 -7.6362
+45 2 5.81981 4.32753 37.5156 -0.302636 -10.5955 -12.2236
+46 2 3.74184 2.37563 38.4472 -21.3499 -20.7746 -35.862
+47 4 3.79188 4.51145 36.7016 6.3754 10.432 9.00978
+48 4 2.54774 4.08441 38.8361 -15.7139 1.18722 1.17999
+49 4 4.01487 4.13828 39.7949 0.987415 -11.5324 -1.87366
+50 4 6.38959 4.49596 38.46 -5.87199 -9.93517 1.91854
+51 4 6.36771 4.97617 36.7815 -14.8228 -10.6264 -0.132465
+52 4 5.90888 3.19548 37.1534 1.72477 39.701 11.5881
+53 4 3.39383 2.18531 37.3739 6.37275 7.50384 16.1992
+54 4 3.10231 1.69487 39.022 -2.76045 -1.11045 15.6564
+55 4 4.76015 2.00007 38.4839 16.883 -5.45935 8.37891
+56 1 1.68415 6.36719 37.3348 37.2769 -12.9922 15.6035
+57 2 0.304736 6.65563 37.6783 -19.186 -35.7743 -0.468083
+58 2 54.3638 5.41499 37.39 23.5408 9.01503 -19.9847
+59 3 54.8016 4.481 36.67 -18.0502 12.9096 17.6943
+60 4 1.81134 5.6821 36.5646 -2.38907 6.77101 2.69516
+61 4 0.26398 6.68603 38.7911 -5.02605 17.0245 3.77253
+62 2 54.6928 7.87629 36.9427 9.14228 37.5998 28.2049
+63 2 0.656467 9.08157 36.7109 -0.0956801 -8.96924 -14.639
+64 2 1.56488 9.23116 35.5658 -28.7887 -16.4207 21.28
+65 2 0.518242 10.1807 37.599 12.0453 -33.0617 -42.3022
+66 2 2.2549 10.4284 35.3456 -0.685553 9.51875 21.9154
+67 2 1.26608 11.2953 37.3573 -6.55985 56.8791 72.0683
+68 2 2.14201 11.4551 36.3269 43.9558 24.4422 -61.5967
+69 4 53.8494 8.28091 37.614 11.6877 -9.2043 -14.6276
+70 4 54.1796 7.56606 36.0251 1.84695 0.514683 -15.8045
+71 4 1.67027 8.40603 34.832 -2.56062 3.42592 3.08894
+72 4 54.8243 10.1788 38.4192 -16.1978 -2.83683 23.7337
+73 4 2.90465 10.5398 34.4584 1.04403 1.06161 3.93542
+74 4 1.2044 12.0958 38.199 3.2453 -15.1518 -32.2206
+75 4 2.76002 12.4636 36.1598 -24.4207 -43.5556 11.8549
+76 1 53.0705 5.5478 37.8043 -13.4682 25.7632 10.8407
+77 2 51.945 4.63101 37.5291 33.8243 -29.5042 -37.7332
+78 2 50.7838 5.44293 36.986 4.21111 -0.422475 -19.7833
+79 3 50.2621 6.29965 37.7355 -1.55474 -12.1519 -25.7528
+80 4 52.801 6.45436 38.3333 3.61532 -42.2821 -15.9338
+81 4 52.3053 3.83112 36.7028 -14.0928 30.7972 24.0178
+82 2 51.5456 3.79903 38.7793 9.75018 1.06621 4.26496
+83 2 50.3519 2.79661 38.4832 35.7171 10.1602 1.47909
+84 2 52.8174 3.02556 39.2171 -10.4567 -30.55 12.3487
+85 4 51.3202 4.51835 39.6193 -10.3559 -7.38818 -7.14654
+86 4 50.5612 2.13754 37.5331 -9.75373 16.6535 26.894
+87 4 49.4557 3.43665 38.3668 -10.8276 -7.01925 -6.76558
+88 4 50.2008 2.17632 39.4156 -2.83245 -1.1989 -13.0752
+89 4 53.3224 3.52205 40.064 3.32837 5.49303 2.41605
+90 4 53.5736 2.86114 38.4382 5.5955 2.25759 -8.48168
+91 4 52.5769 1.98664 39.5815 -0.855844 10.0945 -0.110617
+92 1 50.4393 5.19673 35.6351 -19.7264 9.67141 42.9571
+93 2 49.1691 5.71413 35.1171 8.57247 21.8964 -7.76629
+94 2 48.0882 4.65728 35.3507 -19.9883 30.8425 14.9148
+95 3 48.2827 3.53875 34.9335 -4.48089 -38.0316 -8.70437
+96 4 50.7426 4.33028 35.1784 2.31221 -1.81777 -1.86606
+97 4 48.9711 6.6281 35.7521 -11.2206 -0.672417 -16.6265
+98 2 49.2032 6.03091 33.5236 -0.851856 65.2811 26.1578
+99 2 47.9587 6.87959 32.9935 21.6676 -24.5773 11.3759
+100 2 48.0434 7.32811 31.5002 51.7858 -12.5586 -5.19204
+101 2 48.2074 6.22405 30.3724 28.294 -23.2516 17.4346
+102 1 48.1983 6.77555 28.9911 -71.9632 -28.6889 -6.605
+103 4 49.3393 5.11986 33.0139 -2.20502 -45.3575 -27.512
+104 4 50.0955 6.63289 33.1892 -0.645528 -4.64769 17.8413
+105 4 47.8013 7.74388 33.6913 1.36166 0.224784 -7.99748
+106 4 47.0904 6.22572 33.1496 -13.2574 -0.904539 -3.87726
+107 4 49.004 7.98659 31.3992 -27.9616 -9.11626 3.58403
+108 4 47.1978 7.96127 31.27 -20.0009 14.5444 -5.73856
+109 4 47.5417 5.33248 30.4619 -18.467 18.3391 -3.45282
+110 4 49.1897 5.66674 30.5732 -8.59668 22.4275 -14.4147
+111 4 48.9982 7.27964 28.7313 27.9214 19.6218 -9.55881
+112 4 47.3685 7.40493 28.8518 27.8731 -11.8414 7.77703
+113 4 48.0065 6.08598 28.2169 17.275 11.5652 28.2934
+114 1 46.9206 5.03778 35.9702 10.3577 18.9682 5.15831
+115 2 45.6557 4.25932 36.0398 9.08885 -0.641191 -14.1305
+116 2 44.8836 4.39003 34.674 17.924 -7.95306 73.8288
+117 3 45.3111 5.13887 33.8455 4.25406 24.8458 -47.415
+118 4 46.9247 5.98842 36.4259 -8.42518 -21.6093 -9.66
+119 4 45.9322 3.16772 36.074 -4.07513 2.77881 8.35057
+120 2 44.7235 4.66099 37.2497 -7.79148 27.6424 25.8282
+121 3 44.4559 6.1146 37.2032 37.085 -18.356 15.5747
+122 2 45.2448 4.26963 38.7181 22.7861 29.0575 -8.8559
+123 4 43.727 4.13168 37.1283 17.3832 10.5512 -0.864114
+124 4 45.2761 6.59903 37.5183 -34.0557 -21.4787 -11.7364
+125 4 45.8733 4.97275 39.4014 -10.271 -7.81482 -36.7347
+126 4 45.822 3.36133 38.5799 14.1835 -15.9263 3.29814
+127 4 44.4672 3.97387 39.4102 -27.3329 -5.40347 3.37723
+128 1 43.7561 3.68722 34.6039 -10.1769 -38.5504 10.0379
+129 2 42.7898 3.65331 33.5354 16.9998 -6.12306 -24.86
+130 2 41.7694 4.78815 33.7404 2.26966 -0.410412 -51.1213
+131 3 41.2522 5.37284 32.7445 13.6537 -18.3748 18.9894
+132 4 43.5295 2.98811 35.3697 5.99608 22.1557 -16.865
+133 4 43.3523 3.94914 32.5036 -19.5402 -19.5629 37.0771
+134 2 42.0755 2.18627 33.4863 21.9074 34.2086 -29.4327
+135 2 42.9391 0.859767 33.721 -6.85443 30.257 35.6042
+136 2 42.2358 41.4668 33.4285 -9.81834 -3.65893 -31.5778
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diff --git a/examples/amoeba/dump.ubi.1.test b/examples/amoeba/dump.ubi.1.test
new file mode 100644
index 0000000000..743c5e68dc
--- /dev/null
+++ b/examples/amoeba/dump.ubi.1.test
@@ -0,0 +1,19492 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
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+ITEM: BOX BOUNDS pp pp pp
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diff --git a/examples/amoeba/dump.ubi.32.test b/examples/amoeba/dump.ubi.32.test
new file mode 100644
index 0000000000..743c5e68dc
--- /dev/null
+++ b/examples/amoeba/dump.ubi.32.test
@@ -0,0 +1,19492 @@
+ITEM: TIMESTEP
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+ITEM: NUMBER OF ATOMS
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diff --git a/examples/amoeba/dump.water_box.amoeba.1.test b/examples/amoeba/dump.water_box.amoeba.1.test
new file mode 100644
index 0000000000..9019401850
--- /dev/null
+++ b/examples/amoeba/dump.water_box.amoeba.1.test
@@ -0,0 +1,7227 @@
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diff --git a/examples/amoeba/dump.water_box.amoeba.32.test b/examples/amoeba/dump.water_box.amoeba.32.test
new file mode 100644
index 0000000000..9019401850
--- /dev/null
+++ b/examples/amoeba/dump.water_box.amoeba.32.test
@@ -0,0 +1,7227 @@
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diff --git a/examples/amoeba/dump.water_box.hippo.1.test b/examples/amoeba/dump.water_box.hippo.1.test
new file mode 100644
index 0000000000..33463a3a5d
--- /dev/null
+++ b/examples/amoeba/dump.water_box.hippo.1.test
@@ -0,0 +1,7227 @@
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diff --git a/examples/amoeba/dump.water_box.hippo.32.test b/examples/amoeba/dump.water_box.hippo.32.test
new file mode 100644
index 0000000000..33463a3a5d
--- /dev/null
+++ b/examples/amoeba/dump.water_box.hippo.32.test
@@ -0,0 +1,7227 @@
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diff --git a/examples/amoeba/dump.water_dimer.amoeba.1.test b/examples/amoeba/dump.water_dimer.amoeba.1.test
new file mode 100644
index 0000000000..ec6d3eb2cd
--- /dev/null
+++ b/examples/amoeba/dump.water_dimer.amoeba.1.test
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diff --git a/examples/amoeba/dump.water_dimer.amoeba.4.test b/examples/amoeba/dump.water_dimer.amoeba.4.test
new file mode 100644
index 0000000000..ec6d3eb2cd
--- /dev/null
+++ b/examples/amoeba/dump.water_dimer.amoeba.4.test
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diff --git a/examples/amoeba/dump.water_dimer.hippo.1.test b/examples/amoeba/dump.water_dimer.hippo.1.test
new file mode 100644
index 0000000000..854055cac8
--- /dev/null
+++ b/examples/amoeba/dump.water_dimer.hippo.1.test
@@ -0,0 +1,165 @@
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diff --git a/examples/amoeba/dump.water_dimer.hippo.4.test b/examples/amoeba/dump.water_dimer.hippo.4.test
new file mode 100644
index 0000000000..854055cac8
--- /dev/null
+++ b/examples/amoeba/dump.water_dimer.hippo.4.test
@@ -0,0 +1,165 @@
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diff --git a/examples/amoeba/dump.water_hexamer.amoeba.1.test b/examples/amoeba/dump.water_hexamer.amoeba.1.test
new file mode 100644
index 0000000000..88e888cc45
--- /dev/null
+++ b/examples/amoeba/dump.water_hexamer.amoeba.1.test
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diff --git a/examples/amoeba/dump.water_hexamer.amoeba.4.test b/examples/amoeba/dump.water_hexamer.amoeba.4.test
new file mode 100644
index 0000000000..88e888cc45
--- /dev/null
+++ b/examples/amoeba/dump.water_hexamer.amoeba.4.test
@@ -0,0 +1,297 @@
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diff --git a/examples/amoeba/dump.water_hexamer.hippo.1.test b/examples/amoeba/dump.water_hexamer.hippo.1.test
new file mode 100644
index 0000000000..a808eb88d8
--- /dev/null
+++ b/examples/amoeba/dump.water_hexamer.hippo.1.test
@@ -0,0 +1,297 @@
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diff --git a/examples/amoeba/dump.water_hexamer.hippo.4.test b/examples/amoeba/dump.water_hexamer.hippo.4.test
new file mode 100644
index 0000000000..a808eb88d8
--- /dev/null
+++ b/examples/amoeba/dump.water_hexamer.hippo.4.test
@@ -0,0 +1,297 @@
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+5 2 -1.86247 -0.45623 -0.365408 -2.65258 -1.1368 1.02525
+6 2 -2.4895 -0.712321 -1.77001 -0.898587 -0.369019 2.21573
+7 1 -0.583063 1.97962 -0.135858 1.67055 0.570004 -0.383383
+8 2 -0.908051 1.51128 0.64094 -1.16679 -0.0785678 -0.520586
+9 2 -0.943124 1.49995 -0.888932 -0.754685 -0.199723 0.596245
+10 1 1.00431 -1.15529 1.43647 -0.676345 0.911353 -2.95012
+11 2 0.95109 -1.53365 0.551095 -1.85378 -3.64627 0.0738184
+12 2 1.52689 -0.36229 1.29214 1.34973 2.90443 2.73267
+13 1 0.96764 -1.3732 -1.34735 0.830518 -7.82237 0.0710001
+14 2 0.049796 -1.13062 -1.50565 0.0671147 3.17314 0.120857
+15 2 1.46341 -0.566541 -1.18509 -0.178936 4.65822 -0.507667
+16 1 1.98438 1.02188 -0.114233 -0.881295 -2.57322 0.275288
+17 2 1.13419 1.48172 -0.149659 1.87909 1.86036 0.463365
+18 2 2.6735 1.67987 -0.202074 -0.651386 1.64881 -0.399918
+ITEM: TIMESTEP
+80
+ITEM: NUMBER OF ATOMS
+18
+ITEM: BOX BOUNDS ss ss ss
+-2.5173543550999997e+00 2.6752353550999999e+00
+-1.5223951870999999e+00 2.0181841871000001e+00
+-1.7341615612999999e+00 2.2202425613000001e+00
+ITEM: ATOMS id type x y z fx fy fz
+1 1 -1.50978 -0.173017 1.45833 15.0482 -9.57345 5.77126
+2 2 -0.617503 -0.581602 1.56045 -17.3455 8.85736 -2.90765
+3 2 -1.99215 -0.403845 2.25671 0.833211 1.42908 -3.53001
+4 1 -1.71857 -0.360372 -1.31644 -7.32338 -2.11362 6.45601
+5 2 -1.89982 -0.440583 -0.365391 4.39327 0.727605 -4.87947
+6 2 -2.49827 -0.701359 -1.75982 2.51785 1.20426 -1.18541
+7 1 -0.581108 1.97455 -0.140769 -3.87733 -3.80002 1.10694
+8 2 -0.928789 1.51932 0.641149 2.19408 2.20718 -5.07369
+9 2 -0.943839 1.48954 -0.89443 1.32563 2.05291 3.72773
+10 1 0.995847 -1.14613 1.43537 0.755936 -5.6909 -0.46639
+11 2 0.966841 -1.55186 0.550806 1.56938 7.42451 5.54707
+12 2 1.55511 -0.362342 1.35836 -2.79165 -2.9995 -5.36768
+13 1 0.967816 -1.37465 -1.35163 -3.29308 4.65803 -0.872226
+14 2 0.0602027 -1.09254 -1.5264 2.56737 -3.64929 1.27094
+15 2 1.45854 -0.559392 -1.19328 1.84002 -1.84978 0.0538636
+16 1 1.98052 1.0158 -0.111184 -7.14388 11.5516 -0.816233
+17 2 1.12003 1.47724 -0.140032 8.70268 -6.85942 1.26876
+18 2 2.64114 1.706 -0.201685 0.0272078 -3.57662 -0.103793
+ITEM: TIMESTEP
+90
+ITEM: NUMBER OF ATOMS
+18
+ITEM: BOX BOUNDS ss ss ss
+-2.5173543550999997e+00 2.6752353550999999e+00
+-1.5223951870999999e+00 2.0181841871000001e+00
+-1.7341615612999999e+00 2.2202425613000001e+00
+ITEM: ATOMS id type x y z fx fy fz
+1 1 -1.50003 -0.175917 1.46165 15.3898 -11.884 8.8546
+2 2 -0.608584 -0.600731 1.57129 -23.7815 11.9323 -1.75151
+3 2 -2.00991 -0.394435 2.25305 5.57059 1.55514 -7.64598
+4 1 -1.72137 -0.357368 -1.31563 -1.93902 -0.246344 7.85181
+5 2 -1.87234 -0.43987 -0.353482 -0.118832 -0.772284 -11.4834
+6 2 -2.49861 -0.682857 -1.77755 1.48512 0.513779 4.12935
+7 1 -0.579472 1.97061 -0.145894 -8.85759 -8.26094 2.77276
+8 2 -0.945449 1.52054 0.635243 4.66427 4.57627 -6.94972
+9 2 -0.952686 1.48464 -0.897126 3.60343 4.09955 4.74753
+10 1 0.988258 -1.14419 1.44127 11.1074 1.88534 -20.9154
+11 2 0.971991 -1.50516 0.531218 -4.29535 0.162687 14.3489
+12 2 1.5415 -0.356231 1.32305 -5.76468 -4.25266 5.91571
+13 1 0.969416 -1.37359 -1.35605 -1.23717 3.53556 0.174563
+14 2 0.053578 -1.1004 -1.52114 7.10928 -0.236326 1.96556
+15 2 1.49219 -0.569722 -1.21186 -5.0738 -3.24139 -1.5161
+16 1 1.97824 1.01566 -0.108279 -8.95647 8.69277 0.191958
+17 2 1.10027 1.45664 -0.104435 15.9218 -5.21388 -1.22481
+18 2 2.64464 1.70165 -0.21558 -4.82724 -2.84557 0.534172
+ITEM: TIMESTEP
+100
+ITEM: NUMBER OF ATOMS
+18
+ITEM: BOX BOUNDS ss ss ss
+-2.5173543550999997e+00 2.6752353550999999e+00
+-1.5223951870999999e+00 2.0181841871000001e+00
+-1.7341615612999999e+00 2.2202425613000001e+00
+ITEM: ATOMS id type x y z fx fy fz
+1 1 -1.4951 -0.17739 1.46185 11.6291 -12.0775 13.5087
+2 2 -0.608426 -0.588808 1.60852 -19.0988 9.4339 -4.86631
+3 2 -2.01619 -0.397996 2.24676 4.77562 3.06476 -9.1756
+4 1 -1.72287 -0.352149 -1.31567 -8.10325 -4.84048 12.8242
+5 2 -1.86729 -0.479262 -0.356777 4.49726 3.58866 -11.0242
+6 2 -2.51926 -0.676876 -1.74282 3.42966 1.20159 -1.20299
+7 1 -0.581355 1.96754 -0.149521 -5.24612 -4.66563 2.71982
+8 2 -0.935394 1.51644 0.636953 2.89489 2.96603 -9.31226
+9 2 -0.942573 1.488 -0.91114 1.96254 2.34604 7.29302
+10 1 0.988651 -1.14425 1.44045 0.840008 -1.36718 -7.83612
+11 2 0.899639 -1.53136 0.543246 5.64911 9.69241 11.7913
+12 2 1.49178 -0.318235 1.33897 -3.7582 -9.86315 -4.79205
+13 1 0.974233 -1.37573 -1.35945 -3.77942 11.331 0.435153
+14 2 0.0583408 -1.08758 -1.49668 6.15796 -3.89994 -0.197074
+15 2 1.48764 -0.558876 -1.24121 -3.14566 -8.24544 0.525665
+16 1 1.97883 1.01496 -0.10404 -9.03485 15.6667 -0.929518
+17 2 1.11471 1.47883 -0.106249 11.9101 -8.77208 -0.858699
+18 2 2.63671 1.70526 -0.232286 -1.57994 -5.55972 1.09694
diff --git a/examples/amoeba/in.ubiquitin.test b/examples/amoeba/in.ubiquitin.test
new file mode 100644
index 0000000000..859c53e17f
--- /dev/null
+++ b/examples/amoeba/in.ubiquitin.test
@@ -0,0 +1,56 @@
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+# read data file
+
+read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
+                fix pit "pitorsion types" "PiTorsion Coeffs" &
+                fix pit pitorsions PiTorsions &
+                fix bit bitorsions BiTorsions
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.ubi id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            10
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 1ee4fc0018..62abab1a82 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
 
 # read data file
 
diff --git a/examples/amoeba/in.water_box.amoeba.test b/examples/amoeba/in.water_box.amoeba.test
new file mode 100644
index 0000000000..1ee4fc0018
--- /dev/null
+++ b/examples/amoeba/in.water_box.amoeba.test
@@ -0,0 +1,48 @@
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 2c414017f6..74dc6b6b08 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
 
 # read data file
 
diff --git a/examples/amoeba/in.water_box.hippo.test b/examples/amoeba/in.water_box.hippo.test
new file mode 100644
index 0000000000..2c414017f6
--- /dev/null
+++ b/examples/amoeba/in.water_box.hippo.test
@@ -0,0 +1,48 @@
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index 66fa60e351..cee3683d56 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
 
 # read data file
 
diff --git a/examples/amoeba/in.water_dimer.amoeba.test b/examples/amoeba/in.water_dimer.amoeba.test
new file mode 100644
index 0000000000..66fa60e351
--- /dev/null
+++ b/examples/amoeba/in.water_dimer.amoeba.test
@@ -0,0 +1,48 @@
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index 5ed920ffda..eab29aac9d 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
 
 # read data file
 
diff --git a/examples/amoeba/in.water_dimer.hippo.test b/examples/amoeba/in.water_dimer.hippo.test
new file mode 100644
index 0000000000..5ed920ffda
--- /dev/null
+++ b/examples/amoeba/in.water_dimer.hippo.test
@@ -0,0 +1,48 @@
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index bc14833778..e04da7cd88 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
 
 # read data file
 
diff --git a/examples/amoeba/in.water_hexamer.amoeba.test b/examples/amoeba/in.water_hexamer.amoeba.test
new file mode 100644
index 0000000000..bc14833778
--- /dev/null
+++ b/examples/amoeba/in.water_hexamer.amoeba.test
@@ -0,0 +1,48 @@
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index 28a06dcefe..3529b1b09c 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
 
 # read data file
 
diff --git a/examples/amoeba/in.water_hexamer.hippo.test b/examples/amoeba/in.water_hexamer.hippo.test
new file mode 100644
index 0000000000..28a06dcefe
--- /dev/null
+++ b/examples/amoeba/in.water_hexamer.hippo.test
@@ -0,0 +1,48 @@
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom &
+                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/log.ubi.1.test b/examples/amoeba/log.ubi.1.test
new file mode 100644
index 0000000000..f931a6aeb3
--- /dev/null
+++ b/examples/amoeba/log.ubi.1.test
@@ -0,0 +1,162 @@
+LAMMPS (24 Mar 2022)
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+#read_data       data.ubiquitin fix amtype NULL "Tinker Types"
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
+Reading data file ...
+  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9737 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  scanning impropers ...
+  3 = max impropers/atom
+  reading bonds ...
+  6908 bonds
+  reading angles ...
+  5094 angles
+  reading dihedrals ...
+  3297 dihedrals
+  reading impropers ...
+  651 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.004 seconds
+  read_data CPU = 0.076 seconds
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    58 = max # of 1-5 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.006 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.ubi id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            10
+AMOEBA/HIPPO force field settings
+  hal: cut 12 taper 10.8 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 8 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 3196
+Per MPI rank memory allocation (min/avg/max) = 98.55 | 98.55 | 98.55 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
+         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
+         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
+         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
+         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
+         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
+         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
+         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
+         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
+         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0295323 0.00130007
+  Hal    time: 7.40889 32.6154
+  Mpole  time: 2.19209 9.65001
+  Induce time: 8.54492 37.6164
+  Polar  time: 4.5405 19.9882
+  Total  time: 22.7159
+
+        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
+Loop time of 22.7636 on 1 procs for 10 steps with 9737 atoms
+
+Performance: 0.038 ns/day, 632.324 hours/ns, 0.439 timesteps/s
+98.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 22.716     | 22.716     | 22.716     |   0.0 | 99.79
+Bond    | 0.015795   | 0.015795   | 0.015795   |   0.0 |  0.07
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.003791   | 0.003791   | 0.003791   |   0.0 |  0.02
+Output  | 0.024013   | 0.024013   | 0.024013   |   0.0 |  0.11
+Modify  | 0.00335    | 0.00335    | 0.00335    |   0.0 |  0.01
+Other   |            | 0.0006405  |            |       |  0.00
+
+Nlocal:           9737 ave        9737 max        9737 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          31511 ave       31511 max       31511 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:     5.6393e+06 ave  5.6393e+06 max  5.6393e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 5639296
+Ave neighs/atom = 579.16155
+Ave special neighs/atom = 3.1364897
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:26
diff --git a/examples/amoeba/log.ubi.32.test b/examples/amoeba/log.ubi.32.test
new file mode 100644
index 0000000000..bdb97fe194
--- /dev/null
+++ b/examples/amoeba/log.ubi.32.test
@@ -0,0 +1,162 @@
+LAMMPS (24 Mar 2022)
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+#read_data       data.ubiquitin fix amtype NULL "Tinker Types"
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
+Reading data file ...
+  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
+  4 by 2 by 4 MPI processor grid
+  reading atoms ...
+  9737 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  scanning impropers ...
+  3 = max impropers/atom
+  reading bonds ...
+  6908 bonds
+  reading angles ...
+  5094 angles
+  reading dihedrals ...
+  3297 dihedrals
+  reading impropers ...
+  651 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_data CPU = 0.120 seconds
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    58 = max # of 1-5 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.ubi id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            10
+AMOEBA/HIPPO force field settings
+  hal: cut 12 taper 10.8 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 8 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 3196
+Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.49 | 27.59 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
+         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
+         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
+         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
+         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
+         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
+         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
+         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
+         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
+         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0255174 0.0162332
+  Hal    time: 0.273968 17.4289
+  Mpole  time: 0.202832 12.9035
+  Induce time: 0.79876 50.8142
+  Polar  time: 0.270839 17.2298
+  Total  time: 1.57192
+
+        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
+Loop time of 1.58782 on 32 procs for 10 steps with 9737 atoms
+
+Performance: 0.544 ns/day, 44.106 hours/ns, 6.298 timesteps/s
+99.3% CPU use with 32 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.5717     | 1.5724     | 1.5732     |   0.0 | 99.03
+Bond    | 0.00025512 | 0.00072817 | 0.0025027  |   0.0 |  0.05
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.008108   | 0.010596   | 0.011659   |   0.9 |  0.67
+Output  | 0.0032598  | 0.0035294  | 0.0038605  |   0.2 |  0.22
+Modify  | 0.00017743 | 0.00030162 | 0.00054742 |   0.0 |  0.02
+Other   |            | 0.0002902  |            |       |  0.02
+
+Nlocal:        304.281 ave         326 max         273 min
+Histogram: 1 1 0 5 2 8 3 6 4 2
+Nghost:        7618.59 ave        7678 max        7545 min
+Histogram: 1 1 4 4 5 5 2 2 4 4
+Neighs:         176228 ave      204476 max      149390 min
+Histogram: 3 3 3 2 6 2 5 4 2 2
+
+Total # of neighbors = 5639296
+Ave neighs/atom = 579.16155
+Ave special neighs/atom = 3.1364897
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/amoeba/log.water_box.amoeba.1.test b/examples/amoeba/log.water_box.amoeba.1.test
new file mode 100644
index 0000000000..dfdf8d27aa
--- /dev/null
+++ b/examples/amoeba/log.water_box.amoeba.1.test
@@ -0,0 +1,149 @@
+LAMMPS (24 Mar 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.010 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 7 taper 6 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 50 50 50 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 50 50 50
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
+        10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
+        20   143.90097     -2358.3516      70.951764      76.777106      0              0              147.72887     -1933.0976     -7370.463      -7728.4884     -11580.562     -8676.0017     -807.21546      780.4123       2096.7667    
+        30   157.22768     -2375.4639      50.396281      87.108719      0              0              137.505       -1934.7321     -4449.9504     -6946.5881     -7865.3435     -4955.5443     -417.85139     -1004.0926     -36.630383    
+        40   150.92709     -2354.1768      78.484257      53.799494      0              0              132.28375     -1930.8175      353.40845     -939.7978      -4636.1858      475.75837     -1074.4762     -1584.304      -574.27211    
+        50   153.02614     -2388.7287      100.20124      65.814409      0              0              166.01565     -1927.5893      3975.1595      1366.008       426.2343       3887.1078     -1807.1658     -2534.8393     -2118.6912    
+        60   155.01798     -2364.31        92.948309      44.252938      0              0              137.20125     -1928.1435      5793.7978      3521.2541      1421.9416      6110.7678     -1536.937      -2559.5674     -1502.2038    
+        70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
+        80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
+        90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0268067 0.000648832
+  Hal    time: 0.950781 2.30127
+  Mpole  time: 2.62623 6.35653
+  Induce time: 31.3736 75.9368
+  Polar  time: 6.33798 15.3405
+  Total  time: 41.3154
+
+       100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
+Loop time of 41.3458 on 1 procs for 100 steps with 648 atoms
+
+Performance: 0.209 ns/day, 114.849 hours/ns, 2.419 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 41.316     | 41.316     | 41.316     |   0.0 | 99.93
+Bond    | 0.0034989  | 0.0034989  | 0.0034989  |   0.0 |  0.01
+Neigh   | 0.0060545  | 0.0060545  | 0.0060545  |   0.0 |  0.01
+Comm    | 0.0037812  | 0.0037812  | 0.0037812  |   0.0 |  0.01
+Output  | 0.014701   | 0.014701   | 0.014701   |   0.0 |  0.04
+Modify  | 0.00098692 | 0.00098692 | 0.00098692 |   0.0 |  0.00
+Other   |            | 0.001033   |            |       |  0.00
+
+Nlocal:            648 ave         648 max         648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4290 ave        4290 max        4290 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          98543 ave       98543 max       98543 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 98543
+Ave neighs/atom = 152.07253
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:42
diff --git a/examples/amoeba/log.water_box.amoeba.32.test b/examples/amoeba/log.water_box.amoeba.32.test
new file mode 100644
index 0000000000..6f74cf5d2d
--- /dev/null
+++ b/examples/amoeba/log.water_box.amoeba.32.test
@@ -0,0 +1,149 @@
+LAMMPS (24 Mar 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  2 by 4 by 4 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_data CPU = 0.026 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 7 taper 6 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 50 50 50 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 50 50 50
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
+        10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
+        20   143.90097     -2358.3516      70.951764      76.777106      0              0              147.72887     -1933.0976     -7370.463      -7728.4884     -11580.562     -8676.0017     -807.21546      780.4123       2096.7667    
+        30   157.22768     -2375.4639      50.396281      87.108719      0              0              137.505       -1934.7321     -4449.9504     -6946.5881     -7865.3435     -4955.5443     -417.85139     -1004.0926     -36.630383    
+        40   150.92709     -2354.1768      78.484257      53.799494      0              0              132.28375     -1930.8175      353.40845     -939.7978      -4636.1858      475.75837     -1074.4762     -1584.304      -574.27211    
+        50   153.02614     -2388.7287      100.20124      65.814409      0              0              166.01565     -1927.5893      3975.1595      1366.008       426.2343       3887.1078     -1807.1658     -2534.8393     -2118.6912    
+        60   155.01798     -2364.31        92.948309      44.252938      0              0              137.20125     -1928.1435      5793.7978      3521.2541      1421.9416      6110.7678     -1536.937      -2559.5674     -1502.2038    
+        70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
+        80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
+        90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0370802 0.00577897
+  Hal    time: 0.0365961 0.570352
+  Mpole  time: 0.548509 8.54854
+  Induce time: 4.8345 75.346
+  Polar  time: 0.95968 14.9567
+  Total  time: 6.4164
+
+       100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
+Loop time of 6.44751 on 32 procs for 100 steps with 648 atoms
+
+Performance: 1.340 ns/day, 17.910 hours/ns, 15.510 timesteps/s
+99.8% CPU use with 32 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 6.4102     | 6.4179     | 6.4248     |   0.2 | 99.54
+Bond    | 0.00029057 | 0.00042623 | 0.00057421 |   0.0 |  0.01
+Neigh   | 0.00040172 | 0.00045575 | 0.00052495 |   0.0 |  0.01
+Comm    | 0.016267   | 0.023118   | 0.030703   |   2.6 |  0.36
+Output  | 0.0037201  | 0.003804   | 0.0040605  |   0.1 |  0.06
+Modify  | 0.00028994 | 0.00038094 | 0.0005128  |   0.0 |  0.01
+Other   |            | 0.001461   |            |       |  0.02
+
+Nlocal:          20.25 ave          26 max          12 min
+Histogram: 1 1 3 1 2 7 3 11 1 2
+Nghost:        1381.97 ave        1413 max        1354 min
+Histogram: 3 5 4 0 6 3 1 4 5 1
+Neighs:        3079.47 ave        4080 max        1858 min
+Histogram: 1 3 1 2 5 6 7 5 0 2
+
+Total # of neighbors = 98543
+Ave neighs/atom = 152.07253
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:06
diff --git a/examples/amoeba/log.water_box.hippo.1.test b/examples/amoeba/log.water_box.hippo.1.test
new file mode 100644
index 0000000000..d519e1ba86
--- /dev/null
+++ b/examples/amoeba/log.water_box.hippo.1.test
@@ -0,0 +1,153 @@
+LAMMPS (24 Mar 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
+        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
+        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
+        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
+        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
+        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
+        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
+        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
+        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0135815 0.00137415
+  Repls  time: 1.1283 11.4159
+  Disp   time: 0.913907 9.24672
+  Mpole  time: 1.76939 17.9023
+  Induce time: 3.50511 35.4639
+  Polar  time: 2.23426 22.6058
+  Qxfer  time: 0.319009 3.22767
+  Total  time: 9.88358
+
+       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
+Loop time of 9.91124 on 1 procs for 100 steps with 648 atoms
+
+Performance: 0.872 ns/day, 27.531 hours/ns, 10.090 timesteps/s
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.8837     | 9.8837     | 9.8837     |   0.0 | 99.72
+Bond    | 0.0026063  | 0.0026063  | 0.0026063  |   0.0 |  0.03
+Neigh   | 0.0058854  | 0.0058854  | 0.0058854  |   0.0 |  0.06
+Comm    | 0.002753   | 0.002753   | 0.002753   |   0.0 |  0.03
+Output  | 0.014779   | 0.014779   | 0.014779   |   0.0 |  0.15
+Modify  | 0.00071385 | 0.00071385 | 0.00071385 |   0.0 |  0.01
+Other   |            | 0.0007555  |            |       |  0.01
+
+Nlocal:            648 ave         648 max         648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4282 ave        4282 max        4282 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          98490 ave       98490 max       98490 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 98490
+Ave neighs/atom = 151.99074
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:10
diff --git a/examples/amoeba/log.water_box.hippo.32.test b/examples/amoeba/log.water_box.hippo.32.test
new file mode 100644
index 0000000000..d5208570c4
--- /dev/null
+++ b/examples/amoeba/log.water_box.hippo.32.test
@@ -0,0 +1,153 @@
+LAMMPS (24 Mar 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  2 by 4 by 4 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_data CPU = 0.026 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
+        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
+        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
+        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
+        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
+        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
+        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
+        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
+        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.0207283 0.0128038
+  Repls  time: 0.0699766 4.32242
+  Disp   time: 0.149724 9.24836
+  Mpole  time: 0.274572 16.9601
+  Induce time: 0.755302 46.6545
+  Polar  time: 0.336004 20.7548
+  Qxfer  time: 0.0126115 0.779003
+  Total  time: 1.61892
+
+       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
+Loop time of 1.64289 on 32 procs for 100 steps with 648 atoms
+
+Performance: 5.259 ns/day, 4.564 hours/ns, 60.868 timesteps/s
+99.7% CPU use with 32 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.6154     | 1.62       | 1.6242     |   0.2 | 98.61
+Bond    | 0.00017997 | 0.0002499  | 0.00040555 |   0.0 |  0.02
+Neigh   | 0.00042001 | 0.00048474 | 0.00059125 |   0.0 |  0.03
+Comm    | 0.012961   | 0.017336   | 0.021852   |   1.7 |  1.06
+Output  | 0.0036708  | 0.0037324  | 0.0039355  |   0.1 |  0.23
+Modify  | 0.0001113  | 0.00018285 | 0.00027874 |   0.0 |  0.01
+Other   |            | 0.0009209  |            |       |  0.06
+
+Nlocal:          20.25 ave          27 max          12 min
+Histogram: 1 1 3 1 6 2 10 4 2 2
+Nghost:        1379.75 ave        1408 max        1345 min
+Histogram: 2 4 1 3 3 4 4 3 2 6
+Neighs:        3077.81 ave        4233 max        1858 min
+Histogram: 1 3 1 4 5 7 6 2 1 2
+
+Total # of neighbors = 98490
+Ave neighs/atom = 151.99074
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/amoeba/log.water_dimer.amoeba.1.test b/examples/amoeba/log.water_dimer.amoeba.1.test
new file mode 100644
index 0000000000..c243c663cc
--- /dev/null
+++ b/examples/amoeba/log.water_dimer.amoeba.1.test
@@ -0,0 +1,150 @@
+LAMMPS (24 Mar 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
+        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
+        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
+        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
+        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
+        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
+        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
+        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
+        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
+        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000111558 0.0206865
+  Hal    time: 0.000425262 7.88575
+  Mpole  time: 0.000608653 11.2864
+  Induce time: 0.00283871 52.6391
+  Polar  time: 0.00139471 25.8625
+  Total  time: 0.00539279
+
+       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
+Loop time of 0.00640556 on 1 procs for 100 steps with 6 atoms
+
+Performance: 1348.828 ns/day, 0.018 hours/ns, 15611.435 timesteps/s
+79.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0054675  | 0.0054675  | 0.0054675  |   0.0 | 85.36
+Bond    | 9.3071e-05 | 9.3071e-05 | 9.3071e-05 |   0.0 |  1.45
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.5103e-05 | 1.5103e-05 | 1.5103e-05 |   0.0 |  0.24
+Output  | 0.00072279 | 0.00072279 | 0.00072279 |   0.0 | 11.28
+Modify  | 4.4005e-05 | 4.4005e-05 | 4.4005e-05 |   0.0 |  0.69
+Other   |            | 6.307e-05  |            |       |  0.98
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_dimer.amoeba.4.test b/examples/amoeba/log.water_dimer.amoeba.4.test
new file mode 100644
index 0000000000..9c351d757b
--- /dev/null
+++ b/examples/amoeba/log.water_dimer.amoeba.4.test
@@ -0,0 +1,150 @@
+LAMMPS (24 Mar 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.008 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
+        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
+        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
+        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
+        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
+        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
+        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
+        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
+        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
+        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000634572 0.0450252
+  Hal    time: 0.000117808 0.835889
+  Mpole  time: 0.000691769 4.90835
+  Induce time: 0.0116228 82.4677
+  Polar  time: 0.0010122 7.18191
+  Total  time: 0.0140937
+
+       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
+Loop time of 0.0169629 on 4 procs for 100 steps with 6 atoms
+
+Performance: 509.347 ns/day, 0.047 hours/ns, 5895.222 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.014227   | 0.014356   | 0.014521   |   0.1 | 84.63
+Bond    | 2.4327e-05 | 5.1278e-05 | 8.6189e-05 |   0.0 |  0.30
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00067884 | 0.00079493 | 0.00099578 |   0.0 |  4.69
+Output  | 0.0011363  | 0.0012476  | 0.0013572  |   0.2 |  7.35
+Modify  | 3.5088e-05 | 3.8645e-05 | 4.4792e-05 |   0.0 |  0.23
+Other   |            | 0.0004741  |            |       |  2.79
+
+Nlocal:            1.5 ave           3 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            4.5 ave           6 max           3 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:           3.75 ave          12 max           0 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_dimer.hippo.1.test b/examples/amoeba/log.water_dimer.hippo.1.test
new file mode 100644
index 0000000000..a4d1c6b668
--- /dev/null
+++ b/examples/amoeba/log.water_dimer.hippo.1.test
@@ -0,0 +1,154 @@
+LAMMPS (24 Mar 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.006 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
+        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
+        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
+        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
+        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
+        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
+        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
+        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
+        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
+        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000122127 0.0207713
+  Repls  time: 0.000661596 11.2524
+  Disp   time: 0.000406536 6.91434
+  Mpole  time: 0.00103934 17.677
+  Induce time: 0.00224082 38.1118
+  Polar  time: 0.00123925 21.0772
+  Qxfer  time: 0.000164716 2.80148
+  Total  time: 0.00587961
+
+       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
+Loop time of 0.00703205 on 1 procs for 100 steps with 6 atoms
+
+Performance: 1228.660 ns/day, 0.020 hours/ns, 14220.604 timesteps/s
+94.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0059768  | 0.0059768  | 0.0059768  |   0.0 | 84.99
+Bond    | 9.2998e-05 | 9.2998e-05 | 9.2998e-05 |   0.0 |  1.32
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.7052e-05 | 1.7052e-05 | 1.7052e-05 |   0.0 |  0.24
+Output  | 0.00082231 | 0.00082231 | 0.00082231 |   0.0 | 11.69
+Modify  | 5.0238e-05 | 5.0238e-05 | 5.0238e-05 |   0.0 |  0.71
+Other   |            | 7.262e-05  |            |       |  1.03
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_dimer.hippo.4.test b/examples/amoeba/log.water_dimer.hippo.4.test
new file mode 100644
index 0000000000..6283896e4f
--- /dev/null
+++ b/examples/amoeba/log.water_dimer.hippo.4.test
@@ -0,0 +1,154 @@
+LAMMPS (24 Mar 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.008 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
+        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
+        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
+        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
+        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
+        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
+        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
+        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
+        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
+        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.00050652 0.0494826
+  Repls  time: 0.00054788 5.35232
+  Disp   time: 9.848e-05 0.962064
+  Mpole  time: 0.000949974 9.28042
+  Induce time: 0.00725514 70.8764
+  Polar  time: 0.000826552 8.0747
+  Qxfer  time: 4.75238e-05 0.464266
+  Total  time: 0.0102363
+
+       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
+Loop time of 0.0126885 on 4 procs for 100 steps with 6 atoms
+
+Performance: 680.931 ns/day, 0.035 hours/ns, 7881.149 timesteps/s
+98.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.010297   | 0.010486   | 0.01066    |   0.1 | 82.64
+Bond    | 1.5435e-05 | 3.8769e-05 | 6.9606e-05 |   0.0 |  0.31
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00054274 | 0.00075815 | 0.00091745 |   0.0 |  5.98
+Output  | 0.00089374 | 0.00097565 | 0.0010809  |   0.0 |  7.69
+Modify  | 2.4069e-05 | 3.143e-05  | 3.8898e-05 |   0.0 |  0.25
+Other   |            | 0.0003984  |            |       |  3.14
+
+Nlocal:            1.5 ave           3 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            4.5 ave           6 max           3 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:           3.75 ave          12 max           0 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.amoeba.1.test b/examples/amoeba/log.water_hexamer.amoeba.1.test
new file mode 100644
index 0000000000..a866e00da6
--- /dev/null
+++ b/examples/amoeba/log.water_hexamer.amoeba.1.test
@@ -0,0 +1,149 @@
+LAMMPS (24 Mar 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.006 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
+        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
+        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
+        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
+        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
+        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
+        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
+        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
+        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
+        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000317854 0.00755342
+  Hal    time: 0.00509951 12.1184
+  Mpole  time: 0.0045403 10.7895
+  Induce time: 0.0205332 48.7946
+  Polar  time: 0.0115735 27.503
+  Total  time: 0.0420808
+
+       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
+Loop time of 0.0436474 on 1 procs for 100 steps with 18 atoms
+
+Performance: 197.950 ns/day, 0.121 hours/ns, 2291.090 timesteps/s
+98.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.042165   | 0.042165   | 0.042165   |   0.0 | 96.60
+Bond    | 0.00020639 | 0.00020639 | 0.00020639 |   0.0 |  0.47
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.9457e-05 | 1.9457e-05 | 1.9457e-05 |   0.0 |  0.04
+Output  | 0.0011074  | 0.0011074  | 0.0011074  |   0.0 |  2.54
+Modify  | 7.3538e-05 | 7.3538e-05 | 7.3538e-05 |   0.0 |  0.17
+Other   |            | 7.545e-05  |            |       |  0.17
+
+Nlocal:             18 ave          18 max          18 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            153 ave         153 max         153 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.amoeba.4.test b/examples/amoeba/log.water_hexamer.amoeba.4.test
new file mode 100644
index 0000000000..9bc98e71cf
--- /dev/null
+++ b/examples/amoeba/log.water_hexamer.amoeba.4.test
@@ -0,0 +1,150 @@
+LAMMPS (24 Mar 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.008 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
+        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
+        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
+        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
+        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
+        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
+        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
+        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
+        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
+        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000876489 0.0216648
+  Hal    time: 0.0012315 3.04398
+  Mpole  time: 0.00349354 8.63522
+  Induce time: 0.0293642 72.5816
+  Polar  time: 0.00547642 13.5365
+  Total  time: 0.0404569
+
+       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
+Loop time of 0.0431834 on 4 procs for 100 steps with 18 atoms
+
+Performance: 200.077 ns/day, 0.120 hours/ns, 2315.706 timesteps/s
+97.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.040628   | 0.040702   | 0.04082    |   0.0 | 94.25
+Bond    | 7.2822e-05 | 9.4953e-05 | 0.00011572 |   0.0 |  0.22
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00067844 | 0.00088282 | 0.0010398  |   0.0 |  2.04
+Output  | 0.0010464  | 0.0010868  | 0.0011886  |   0.2 |  2.52
+Modify  | 4.2857e-05 | 5.2307e-05 | 6.3734e-05 |   0.0 |  0.12
+Other   |            | 0.0003646  |            |       |  0.84
+
+Nlocal:            4.5 ave           6 max           3 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:           13.5 ave          15 max          12 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:          38.25 ave          77 max           9 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.hippo.1.test b/examples/amoeba/log.water_hexamer.hippo.1.test
new file mode 100644
index 0000000000..a11319fd33
--- /dev/null
+++ b/examples/amoeba/log.water_hexamer.hippo.1.test
@@ -0,0 +1,153 @@
+LAMMPS (24 Mar 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.006 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA/HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
+        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
+        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
+        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
+        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
+        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
+        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
+        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
+        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
+        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000259847 0.00745584
+  Repls  time: 0.00547792 15.7179
+  Disp   time: 0.00244273 7.00898
+  Mpole  time: 0.00635244 18.2272
+  Induce time: 0.0119383 34.2547
+  Polar  time: 0.00698809 20.051
+  Qxfer  time: 0.00138825 3.98334
+  Total  time: 0.0348515
+
+       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
+Loop time of 0.0363248 on 1 procs for 100 steps with 18 atoms
+
+Performance: 237.854 ns/day, 0.101 hours/ns, 2752.942 timesteps/s
+98.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.034944   | 0.034944   | 0.034944   |   0.0 | 96.20
+Bond    | 0.00016367 | 0.00016367 | 0.00016367 |   0.0 |  0.45
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.8118e-05 | 1.8118e-05 | 1.8118e-05 |   0.0 |  0.05
+Output  | 0.0010588  | 0.0010588  | 0.0010588  |   0.0 |  2.91
+Modify  | 7.1169e-05 | 7.1169e-05 | 7.1169e-05 |   0.0 |  0.20
+Other   |            | 6.941e-05  |            |       |  0.19
+
+Nlocal:             18 ave          18 max          18 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            153 ave         153 max         153 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.hippo.4.test b/examples/amoeba/log.water_hexamer.hippo.4.test
new file mode 100644
index 0000000000..fa89631c2c
--- /dev/null
+++ b/examples/amoeba/log.water_hexamer.hippo.4.test
@@ -0,0 +1,154 @@
+LAMMPS (24 Mar 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
+fix             extra2 all property/atom i_polaxe
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.009 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA/HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
+  AMOEBA/HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
+        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
+        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
+        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
+        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
+        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
+        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
+        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
+        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
+        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
+
+AMEOBA/HIPPO timing info:
+  Init   time: 0.000745036 0.0228122
+  Repls  time: 0.00327392 10.0244
+  Disp   time: 0.000684259 2.09513
+  Mpole  time: 0.00435168 13.3244
+  Induce time: 0.0190657 58.3773
+  Polar  time: 0.00415392 12.7189
+  Qxfer  time: 0.000380552 1.16521
+  Total  time: 0.0326595
+
+       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
+Loop time of 0.0358657 on 4 procs for 100 steps with 18 atoms
+
+Performance: 240.899 ns/day, 0.100 hours/ns, 2788.181 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.032583   | 0.03291    | 0.033445   |   0.2 | 91.76
+Bond    | 5.6993e-05 | 8.0508e-05 | 9.8801e-05 |   0.0 |  0.22
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00070037 | 0.0013312  | 0.0017469  |   1.1 |  3.71
+Output  | 0.0010287  | 0.0010873  | 0.0012054  |   0.2 |  3.03
+Modify  | 4.2091e-05 | 5.3037e-05 | 6.0581e-05 |   0.0 |  0.15
+Other   |            | 0.0004036  |            |       |  1.13
+
+Nlocal:            4.5 ave           6 max           3 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:           13.5 ave          15 max          12 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:          38.25 ave          77 max           9 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index c23e6c4516..a4b7b2e1c6 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -58,21 +58,10 @@ void PairAmoeba::induce()
   double sum,sump,term;
   double reduce[4],allreduce[4];
 
-  double *poli;
-  double **conj,**conjp;
-  double **vec,**vecp;
-  double **udir,**usum,**usump;
-
-  int debug = 1;
-
   // set cutoffs, taper coeffs, and PME params
-  // create qfac here, free at end of polar()
 
-  if (use_ewald) {
-    choose(POLAR_LONG);
-    int nmine = p_kspace->nfft_owned;
-    memory->create(qfac,nmine,"ameoba/induce:qfac");
-  } else choose(POLAR);
+  if (use_ewald) choose(POLAR_LONG);
+  else choose(POLAR);
 
   // owned atoms
 
@@ -89,19 +78,6 @@ void PairAmoeba::induce()
     }
   }
 
-  // allocation of arrays
-  // NOTE: not all are used by all methods
-  // NOTE: could be re-allocated dynamically
-
-  memory->create(poli,nlocal,"ameoba/induce:poli");
-  memory->create(conj,nlocal,3,"ameoba/induce:conj");
-  memory->create(conjp,nlocal,3,"ameoba/induce:conjp");
-  memory->create(vec,nlocal,3,"ameoba/induce:vec");
-  memory->create(vecp,nlocal,3,"ameoba/induce:vecp");
-  memory->create(udir,nlocal,3,"ameoba/induce:udir");
-  memory->create(usum,nlocal,3,"ameoba/induce:usum");
-  memory->create(usump,nlocal,3,"ameoba/induce:usump");
-
   // get the electrostatic field due to permanent multipoles
 
   dfield0c(field,fieldp);
@@ -288,8 +264,6 @@ void PairAmoeba::induce()
 
       ufield0c(field,fieldp);
 
-      //error->all(FLERR,"STOP");
-
       crstyle = FIELD;
       comm->reverse_comm(this);
 
@@ -418,17 +392,6 @@ void PairAmoeba::induce()
         error->warning(FLERR,"AMOEBA induced dipoles did not converge");
   }
 
-  // deallocation of arrays
-
-  memory->destroy(poli);
-  memory->destroy(conj);
-  memory->destroy(conjp);
-  memory->destroy(vec);
-  memory->destroy(vecp);
-  memory->destroy(udir);
-  memory->destroy(usum);
-  memory->destroy(usump);
-
   // update the lists of previous induced dipole values
   // shift previous m values up to m+1, add new values at m = 0
   // only when preconditioner is used
@@ -873,26 +836,11 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
   int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
   double term;
   double a[3][3];  // indices not flipped vs Fortran
-  double **fuind,**fuinp;
-  double **fdip_phi1,**fdip_phi2,**fdip_sum_phi;
-  double **dipfield1,**dipfield2;
 
   // return if the Ewald coefficient is zero
 
   if (aewald < 1.0e-6) return;
 
-  // perform dynamic allocation of some local arrays
-  // NOTE: avoid reallocation every step?
-
-  int nlocal = atom->nlocal;
-  memory->create(fuind,nlocal,3,"ameoba/induce:fuind");
-  memory->create(fuinp,nlocal,3,"ameoba/induce:fuinp");
-  memory->create(fdip_phi1,nlocal,10,"ameoba/induce:fdip_phi1");
-  memory->create(fdip_phi2,nlocal,10,"ameoba/induce:fdip_phi2");
-  memory->create(fdip_sum_phi,nlocal,20,"ameoba/induce:fdip_dum_phi");
-  memory->create(dipfield1,nlocal,3,"ameoba/induce:dipfield1");
-  memory->create(dipfield2,nlocal,3,"ameoba/induce:dipfield2");
-
   // convert Cartesian dipoles to fractional coordinates
 
   for (j = 0; j < 3; j++) {
@@ -901,6 +849,8 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
     a[2][j] = nfft3 * recip[2][j];
   }
 
+  int nlocal = atom->nlocal;
+
   for (i = 0; i < nlocal; i++) {
     for (j = 0; j < 3; j++) {
       fuind[i][j] = a[j][0]*uind[i][0] + a[j][1]*uind[i][1] + a[j][2]*uind[i][2];
@@ -991,16 +941,6 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
       fieldp[i][j] -= dipfield2[i][j];
     }
   }
-
-  // perform deallocation of some local arrays
-
-  memory->destroy(fuind);
-  memory->destroy(fuinp);
-  memory->destroy(fdip_phi1);
-  memory->destroy(fdip_phi2);
-  memory->destroy(fdip_sum_phi);
-  memory->destroy(dipfield1);
-  memory->destroy(dipfield2);
 }
 
 /* ----------------------------------------------------------------------
@@ -1096,16 +1036,6 @@ void PairAmoeba::udirect1(double **field)
   double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
   volterm = MY_PI * volbox;
 
-  // perform dynamic allocation of 4 Cartesian and fractional arrays
-  // deallocate in polar
-  // NOTE: avoid reallocation every step?
-
-  int nlocal = atom->nlocal;
-  memory->create(cmp,nlocal,10,"ameoba/induce:cmp");
-  memory->create(fmp,nlocal,10,"ameoba/induce:fmp");
-  memory->create(cphi,nlocal,10,"ameoba/induce:cphi");
-  memory->create(fphi,nlocal,20,"ameoba/induce:fphi");
-
   // FFT moduli pre-computations
   // set igrid for each atom and its B-spline coeffs
 
@@ -1119,6 +1049,8 @@ void PairAmoeba::udirect1(double **field)
 
   // copy the multipole moments into local storage areas
 
+  int nlocal = atom->nlocal;
+
   for (i = 0; i < nlocal; i++) {
     cmp[i][0] = rpole[i][0];
     cmp[i][1] = rpole[i][1];
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
index 00ec415c4c..d67fb50b34 100644
--- a/src/AMOEBA/amoeba_kspace.cpp
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -69,7 +69,6 @@ void PairAmoeba::moduli()
 
   double x = 0.0;
   bspline(x,bsorder,array);
-  //printf("AAA array %f %f %f %f \n",array[0],array[1],array[2],array[3]);
 
   for (i = 0; i < maxfft; i++) bsarray[i] = 0.0;
   for (i = 0; i < bsorder; i++) bsarray[i+1] = array[i];
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 3e19f89233..2c666419d1 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -89,9 +89,7 @@ void PairAmoeba::multipole()
 
   // compute the reciprocal space part of the Ewald summation
 
-  //printf("zero check %e \n",empole);
   if (mpole_kspace_flag) multipole_kspace();
-  //printf("kspace energy %e \n",empole);
 
   // compute the Ewald self-energy term over all the atoms
 
@@ -376,11 +374,6 @@ void PairAmoeba::multipole_real()
         alphak = palpha[jclass];
         valk = pval[j];
 
-        /*
-        printf("HIPPO MPOLE ij %d %d: pcore/alpha/val I %g %g %g: J %g %g %g\n",
-               atom->tag[i],atom->tag[j],corei,alphai,vali,corek,alphak,valk);
-        */
-
         term1 = corei*corek;
         term1i = corek*vali;
         term2i = corek*dir;
@@ -460,28 +453,6 @@ void PairAmoeba::multipole_real()
 
       empole += e;
 
-      // DEBUG
-
-      /*
-      count++;
-
-      if (imin == 68 && imax == 1021) {
-        //printf("AAA %d %d %16.12g\n",imin,imax,e);
-        printf("AAA %d: %d %d: %d %d: %d: %16.12g\n",
-               me,atom->tag[i],atom->tag[j],i,j,atom->nlocal,e);
-        printf("XYZ %g %g %g: %g %g %g\n",
-               x[i][0],x[i][1],x[i][2],x[j][0],x[j][1],x[j][2]);
-      }
-      */
-
-      /*
-      if (atom->tag[i] == 1 || atom->tag[j] == 1) {
-        printf("MPOLE %d %d %d: %15.12g %15.12g %g\n",
-               atom->tag[i],atom->tag[j],j,r,e,factor_mpole);
-        printf("  BN: %g %g %g: %g %g %g\n",bn[0],bn[1],bn[2],bn[3],bn[4],bn[5]);
-      }
-      */
-
       // compute the force components for this interaction
 
       frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) +
@@ -643,14 +614,6 @@ void PairAmoeba::multipole_kspace()
 
   felec = electric / am_dielectric;
 
-  // perform dynamic allocation of arrays
-  // NOTE: just do this one time?
-
-  memory->create(cmp,nlocal,10,"ameoba/mpole:cmp");
-  memory->create(fmp,nlocal,10,"ameoba/mpole:fmp");
-  memory->create(cphi,nlocal,10,"ameoba/mpole:cphi");
-  memory->create(fphi,nlocal,20,"ameoba/mpole:fphi");
-
   // FFT moduli pre-computations
   // set igrid for each atom and its B-spline coeffs
 
@@ -718,10 +681,6 @@ void PairAmoeba::multipole_kspace()
   pterm = pow((MY_PI/aewald),2.0);
   volterm = MY_PI * volbox;
 
-  // printf("bsmod1 %e %e %e %e %e %e \n",bsmod1[0],bsmod1[1],bsmod1[2],bsmod1[3],bsmod1[4],bsmod1[5]);
-  // printf("bsmod2 %e %e %e %e %e %e \n",bsmod2[0],bsmod2[1],bsmod2[2],bsmod2[3],bsmod2[4],bsmod2[5]);
-  // printf("bsmod3 %e %e %e %e %e %e \n",bsmod3[0],bsmod3[1],bsmod3[2],bsmod3[3],bsmod3[4],bsmod3[5]);
-
   n = 0;
   for (k = nzlo; k <= nzhi; k++) {
     for (j = nylo; j <= nyhi; j++) {
@@ -729,7 +688,6 @@ void PairAmoeba::multipole_kspace()
         r1 = (i >= nhalf1) ? i-nfft1 : i;
         r2 = (j >= nhalf2) ? j-nfft2 : j;
         r3 = (k >= nhalf3) ? k-nfft3 : k;
-  //printf("ijk %i %i %i r1r2r3 %f %f %f \n",i,j,k,r1,r2,r3);
         h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
         h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
         h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
@@ -739,7 +697,6 @@ void PairAmoeba::multipole_kspace()
         if (term > -50.0 && hsq != 0.0) {
           denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
           expterm = exp(term) / denom;
-    //printf("bsmod %e %e %e expterm %e \n",bsmod1[i],bsmod2[j],bsmod3[k],expterm);
           struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
           eterm = 0.5 * felec * expterm * struc2;
           vterm = (2.0/hsq) * (1.0-term) * eterm;
@@ -775,8 +732,6 @@ void PairAmoeba::multipole_kspace()
 
   fphi_mpole(gridpost,fphi);
 
-  //printf("fphi %e %e %e %e \n",fphi[0][0],fphi[0][1],fphi[0][2],fphi[0][3]);
-
   for (i = 0; i < nlocal; i++) {
     for (k = 0; k < 20; k++)
       fphi[i][k] *= felec;
@@ -882,13 +837,6 @@ void PairAmoeba::multipole_kspace()
   virmpole[3] -= vxy;
   virmpole[4] -= vxz;
   virmpole[5] -= vyz;
-
-  // free local memory
-
-  memory->destroy(cmp);
-  memory->destroy(fmp);
-  memory->destroy(cphi);
-  memory->destroy(fphi);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index 302121ebc6..e1c90a3f34 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -132,11 +132,6 @@ void PairAmoeba::polar()
     virpolar[4] -= vxz;
     virpolar[5] -= vyz;
   }
-
-  // clean up
-  // qfac was allocated in induce
-
-  if (use_ewald) memory->destroy(qfac);
 }
 
 /* ----------------------------------------------------------------------
@@ -1260,9 +1255,6 @@ void PairAmoeba::polar_kspace()
   double cphid[4],cphip[4];
   double a[3][3];    // indices not flipped vs Fortran
 
-  double **fuind,**fuinp,**fphid,**fphip;
-  double **fphidp,**cphidp;
-
   // indices into the electrostatic field array
   // decremented by 1 versus Fortran
 
@@ -1288,17 +1280,6 @@ void PairAmoeba::polar_kspace()
 
   felec = electric / am_dielectric;
 
-  // dynamic allocation of local arrays
-  // NOTE: just do this one time?
-  // NOTE: overlap with induce
-
-  memory->create(fuind,nlocal,3,"polar:fuind");
-  memory->create(fuinp,nlocal,3,"polar:fuinp");
-  memory->create(fphid,nlocal,10,"polar:fphid");
-  memory->create(fphip,nlocal,10,"polar:fphip");
-  memory->create(fphidp,nlocal,20,"polar:fphidp");
-  memory->create(cphidp,nlocal,10,"polar:cphidp");
-
   // remove scalar sum virial from prior multipole FFT
   // can only do this if multipoles were computed with same aeewald = apewald
   // else need to re-compute it via new long-range solve
@@ -1884,11 +1865,8 @@ void PairAmoeba::polar_kspace()
   gridfft = p_kspace->pre_convolution();
 
   // gridfft1 = copy of first FFT
-  // NOTE: need to allocate this, when is it freed?
 
-  FFT_SCALAR *gridfft1;
   int nfft_owned = p_kspace->nfft_owned;
-  memory->create(gridfft1,2*nfft_owned,"amoeba:gridfft1");
   memcpy(gridfft1,gridfft,2*nfft_owned*sizeof(FFT_SCALAR));
 
   // assign induced dipoles to the PME grid
@@ -1983,7 +1961,6 @@ void PairAmoeba::polar_kspace()
     double *gridfft = p_kspace->pre_convolution();
 
     // gridfft1 = copy of first FFT
-    // NOTE: do this same as above
 
     int nfft_owned = p_kspace->nfft_owned;
     memcpy(gridfft1,gridfft,2*nfft_owned*sizeof(double));
@@ -2192,18 +2169,4 @@ void PairAmoeba::polar_kspace()
   virpolar[3] -= vxy;
   virpolar[4] -= vxz;
   virpolar[5] -= vyz;
-
-  // deallocation of local arrays, some from induce
-
-  memory->destroy(gridfft1);
-  memory->destroy(cmp);
-  memory->destroy(fmp);
-  memory->destroy(cphi);
-  memory->destroy(fphi);
-  memory->destroy(fuind);
-  memory->destroy(fuinp);
-  memory->destroy(fphid);
-  memory->destroy(fphip);
-  memory->destroy(fphidp);
-  memory->destroy(cphidp);
 }
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 8bae12955a..21feb94af8 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -95,12 +95,26 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
   rsd = rsdp = NULL;
   zrsd = zrsdp = NULL;
 
+  cmp = fmp = NULL;
+  cphi = fphi = NULL;
+
+  poli = NULL;
+  conj = conjp = NULL;
+  vec = vecp = NULL;
+  udir = usum = usump = NULL;
+
+  fuind = fuinp = NULL;
+  fdip_phi1 = fdip_phi2 = fdip_sum_phi = NULL;
+  dipfield1 = dipfield2 = NULL;
+
+  fphid = fphip = NULL;
+  fphidp = cphidp = NULL;
+
   bsordermax = 0;
   thetai1 = thetai2 = thetai3 = NULL;
   bsmod1 = bsmod2 = bsmod3 = NULL;
   bsbuild = NULL;
   igrid = NULL;
-
   m_kspace = p_kspace = pc_kspace = d_kspace = NULL;
   i_kspace = ic_kspace = NULL;
 
@@ -117,6 +131,9 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
   firstneigh_pcpc = NULL;
   dpage_pcpc = NULL;
 
+  qfac = NULL;
+  gridfft1 = NULL;
+
   initialize_type_class();
   initialize_vdwl();
   initialize_smallsize();
@@ -176,6 +193,7 @@ PairAmoeba::~PairAmoeba()
   memory->destroy(uoptp);
   memory->destroy(fopt);
   memory->destroy(foptp);
+
   memory->destroy(field);
   memory->destroy(fieldp);
   memory->destroy(ufld);
@@ -185,15 +203,46 @@ PairAmoeba::~PairAmoeba()
   memory->destroy(zrsd);
   memory->destroy(zrsdp);
 
+  memory->destroy(cmp);
+  memory->destroy(fmp);
+  memory->destroy(cphi);
+  memory->destroy(fphi);
+
+  memory->destroy(poli);
+  memory->destroy(conj);
+  memory->destroy(conjp);
+  memory->destroy(vec);
+  memory->destroy(vecp);
+  memory->destroy(udir);
+  memory->destroy(usum);
+  memory->destroy(usump);
+
+  memory->destroy(fuind);
+  memory->destroy(fuinp);
+  memory->destroy(fdip_phi1);
+  memory->destroy(fdip_phi2);
+  memory->destroy(fdip_sum_phi);
+  memory->destroy(dipfield1);
+  memory->destroy(dipfield2);
+
+  memory->destroy(fphid);
+  memory->destroy(fphip);
+  memory->destroy(fphidp);
+  memory->destroy(cphidp);
+
   memory->destroy(thetai1);
   memory->destroy(thetai2);
   memory->destroy(thetai3);
+  memory->destroy(igrid);
+
   memory->destroy(bsmod1);
   memory->destroy(bsmod2);
   memory->destroy(bsmod3);
   memory->destroy(bsbuild);
-  memory->destroy(igrid);
 
+  memory->destroy(qfac);
+  memory->destroy(gridfft1);
+ 
   delete m_kspace;
   delete p_kspace;
   delete pc_kspace;
@@ -263,7 +312,7 @@ void PairAmoeba::compute(int eflag, int vflag)
 
   // grow local vectors and arrays if necessary
 
-  if (atom->nlocal + atom->nghost > nmax) grow_local();
+  if (atom->nmax > nmax) grow_local();
 
   // set amtype/amgroup ptrs for rest of compute() to use it
 
@@ -824,6 +873,13 @@ void PairAmoeba::init_style()
         new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,INDUCE_GRID);
       ic_kspace =
         new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,INDUCE_GRIDC);
+
+      // qfac is shared by induce and polar
+      // gridfft1 is copy of FFT grid used within polar
+
+      int nmine = p_kspace->nfft_owned;
+      memory->create(qfac,nmine,"ameoba/induce:qfac");
+      memory->create(gridfft1,2*nmine,"amoeba/polar:gridfft1");
     }
     if (use_dewald) {
       d_kspace =
@@ -2090,43 +2146,17 @@ void *PairAmoeba::extract(const char *str, int &dim)
 
 /* ----------------------------------------------------------------------
   grow local vectors and arrays if necessary
-  some need space for ghost atoms, most do not
+  keep them all atom->nmax in length even if ghost storage not needed
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::grow_local()
 {
-  // only reallocate if nlocal > nmax
-
-  if (atom->nlocal > nmax) {
-  }
-
-
-
-    // forward/reverse comm, so ghost values
-    uind;
-    uinp;
-    uopt;
-    uoptp;
-    rsd;
-    rsdp;
-    xred;  // AMOEBA
-
-    memory->destroy(rsd);
-    memory->destroy(rsdp);
-    memory->create(rsd,nmax,3,"amoeba:rsd");
-    memory->create(rsdp,nmax,3,"amoeba:rsdp");
-
-
-    memory->destroy(rpole);
-    memory->create(rpole,nmax,13,"amoeba:rpole");
-
-  
-
-  // free vectors and arrays
+ // free vectors and arrays
 
   memory->destroy(xaxis2local);
   memory->destroy(yaxis2local);
   memory->destroy(zaxis2local);
+  memory->destroy(rpole);
   memory->destroy(tq);
 
   if (amoeba) {
@@ -2143,17 +2173,57 @@ void PairAmoeba::grow_local()
     memory->destroy(fopt);
     memory->destroy(foptp);
   }
+
   memory->destroy(field);
   memory->destroy(fieldp);
   memory->destroy(ufld);
   memory->destroy(dufld);
+  memory->destroy(rsd);
+  memory->destroy(rsdp);
   memory->destroy(zrsd);
   memory->destroy(zrsdp);
 
-  memory->destroy(thetai1);
-  memory->destroy(thetai2);
-  memory->destroy(thetai3);
-  memory->destroy(igrid);
+  // multipole
+
+  memory->destroy(cmp);
+  memory->destroy(fmp);
+  memory->destroy(cphi);
+  memory->destroy(fphi);
+
+  // induce
+
+  memory->destroy(poli);
+  memory->destroy(conj);
+  memory->destroy(conjp);
+  memory->destroy(vec);
+  memory->destroy(vecp);
+  memory->destroy(udir);
+  memory->destroy(usum);
+  memory->destroy(usump);
+
+  memory->destroy(fuind);
+  memory->destroy(fuinp);
+  memory->destroy(fdip_phi1);
+  memory->destroy(fdip_phi2);
+  memory->destroy(fdip_sum_phi);
+  memory->destroy(dipfield1);
+  memory->destroy(dipfield2);
+
+  // polar
+
+  memory->destroy(fphid);
+  memory->destroy(fphip);
+  memory->destroy(fphidp);
+  memory->destroy(cphidp);
+
+  if (use_ewald || use_dewald) {
+    memory->destroy(thetai1);
+    memory->destroy(thetai2);
+    memory->destroy(thetai3);
+    memory->destroy(igrid);
+  }
+
+  // dipole and PCG neighbor lists
 
   memory->destroy(numneigh_dipole);
   memory->sfree(firstneigh_dipole);
@@ -2170,11 +2240,11 @@ void PairAmoeba::grow_local()
   nmax = atom->nmax;
 
   // re-allocate vectors and arrays
-  // note use of optorder+1 for uopt and uoptp
 
   memory->create(xaxis2local,nmax,"amoeba:xaxis2local");
   memory->create(yaxis2local,nmax,"amoeba:yaxis2local");
   memory->create(zaxis2local,nmax,"amoeba:zaxis2local");
+  memory->create(rpole,nmax,13,"amoeba:rpole");
   memory->create(tq,nmax,3,"amoeba:tq");
 
   if (amoeba) {
@@ -2182,6 +2252,8 @@ void PairAmoeba::grow_local()
     memory->create(xred,nmax,3,"amoeba:xred");
   }
 
+  // note use of optorder+1 for uopt and uoptp
+
   memory->create(uind,nmax,3,"amoeba:uind");
   memory->create(uinp,nmax,3,"amoeba:uinp");
   memory->create(udirp,nmax,3,"amoeba:uinp");
@@ -2191,13 +2263,49 @@ void PairAmoeba::grow_local()
     memory->create(fopt,nmax,optorder,10,"amoeba:fopt");
     memory->create(foptp,nmax,optorder,10,"amoeba:foptp");
   }
+
   memory->create(field,nmax,3,"amoeba:field");
   memory->create(fieldp,nmax,3,"amoeba:fieldp");
   memory->create(ufld,nmax,3,"amoeba:ufld");
   memory->create(dufld,nmax,6,"amoeba:dufld");
+  memory->create(rsd,nmax,3,"amoeba:rsd");
+  memory->create(rsdp,nmax,3,"amoeba:rsdp");
   memory->create(zrsd,nmax,3,"amoeba:zrsd");
   memory->create(zrsdp,nmax,3,"amoeba:zrsdp");
 
+  // multipole
+
+  memory->create(cmp,nmax,10,"ameoba/mpole:cmp");
+  memory->create(fmp,nmax,10,"ameoba/mpole:fmp");
+  memory->create(cphi,nmax,10,"ameoba/mpole:cphi");
+  memory->create(fphi,nmax,20,"ameoba/mpole:fphi");
+
+  // induce
+
+  memory->create(poli,nmax,"ameoba/induce:poli");
+  memory->create(conj,nmax,3,"ameoba/induce:conj");
+  memory->create(conjp,nmax,3,"ameoba/induce:conjp");
+  memory->create(vec,nmax,3,"ameoba/induce:vec");
+  memory->create(vecp,nmax,3,"ameoba/induce:vecp");
+  memory->create(udir,nmax,3,"ameoba/induce:udir");
+  memory->create(usum,nmax,3,"ameoba/induce:usum");
+  memory->create(usump,nmax,3,"ameoba/induce:usump");
+
+  memory->create(fuind,nmax,3,"ameoba/induce:fuind");
+  memory->create(fuinp,nmax,3,"ameoba/induce:fuinp");
+  memory->create(fdip_phi1,nmax,10,"ameoba/induce:fdip_phi1");
+  memory->create(fdip_phi2,nmax,10,"ameoba/induce:fdip_phi2");
+  memory->create(fdip_sum_phi,nmax,20,"ameoba/induce:fdip_dum_phi");
+  memory->create(dipfield1,nmax,3,"ameoba/induce:dipfield1");
+  memory->create(dipfield2,nmax,3,"ameoba/induce:dipfield2");
+
+  // polar
+
+  memory->create(fphid,nmax,10,"polar:fphid");
+  memory->create(fphip,nmax,10,"polar:fphip");
+  memory->create(fphidp,nmax,20,"polar:fphidp");
+  memory->create(cphidp,nmax,10,"polar:cphidp");
+
   if (use_ewald || use_dewald) {
     memory->create(thetai1,nmax,bsordermax,4,"amoeba:thetai1");
     memory->create(thetai2,nmax,bsordermax,4,"amoeba:thetai2");
@@ -2220,3 +2328,68 @@ void PairAmoeba::grow_local()
   }
 }
 
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays and FFTs
+------------------------------------------------------------------------- */
+
+double PairAmoeba::memory_usage()
+{
+  double bytes = 0.0;
+
+  bytes += (double) 3 * nmax * sizeof(int);       // xyz axis2local
+  bytes += (double) 13 * nmax * sizeof(double);   // rpole
+  bytes += (double) 3 * nmax * sizeof(double);    // tq
+
+  if (amoeba) {
+    bytes += (double) nmax * sizeof(int);          // red22local
+    bytes += (double) 3 * nmax * sizeof(double);   // xred
+  }
+
+  bytes += (double) 9 * nmax * sizeof(double);         // uind/uinp/udirp
+  if (poltyp == OPT) {
+    bytes += (double) 6 * (optorder+1) * nmax * sizeof(double);   // uopt/uoptp
+    bytes += (double) 20 * optorder * nmax * sizeof(double);      // fopt/foptp
+  }
+
+  bytes += (double) 15 * nmax * sizeof(double);   // field/fieldp/ufld/dufld
+  bytes += (double) 12 * nmax * sizeof(double);   // rsd/rsdp/zrsd/zrsdp
+
+  bytes += (double) 50 * nmax * sizeof(double);   // cmp/fmp/cphi/fphi
+
+  bytes += (double) nmax * sizeof(double);        // poli
+  bytes += (double) 12 * nmax * sizeof(double);   // conj/conjp/vec/vecp
+  bytes += (double) 9 * nmax * sizeof(double);    // udir/usum/usump
+
+  bytes += (double) 6 * nmax * sizeof(double);    // fuind/fuinp
+  bytes += (double) 20 * nmax * sizeof(double);   // fdip_phi1/fdip_phi1
+  bytes += (double) 20 * nmax * sizeof(double);   // fdip_sum_phi
+  bytes += (double) 6 * nmax * sizeof(double);    // dipfield1/dipfield2
+
+  bytes += (double) 50 * nmax * sizeof(double);   // fphid/fphip/fphidp/cphidp
+
+  if (use_ewald || use_dewald) {
+    bytes += (double) 12 * bsordermax * nmax *sizeof(double);   // theta123
+    bytes += (double) 3 * nmax *sizeof(int);                    // igrid
+  }    
+
+  bytes += (double) nmax * sizeof(int);        // numneigh_dipole
+  bytes += (double) nmax * sizeof(int *);      // firstneigh_dipole
+  bytes += (double) nmax * sizeof(double *);   // firstneigh_dipdip
+  for (int i = 0; i < comm->nthreads; i++) {   // 2 neighbor lists
+    bytes += ipage_dipole[i].size();
+    bytes += dpage_dipdip[i].size();
+  }
+
+  if (poltyp == MUTUAL && pcgprec) {
+    bytes += (double) nmax * sizeof(int);        // numneigh_rpecond
+    bytes += (double) nmax * sizeof(int *);      // firstneigh_precond
+    bytes += (double) nmax * sizeof(double *);   // firstneigh_pcpc
+    for (int i = 0; i < comm->nthreads; i++) {   // 2 neighbor lists
+      bytes += ipage_precond[i].size();
+      bytes += dpage_pcpc[i].size();
+    }
+  }
+
+  return bytes;
+}
+
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 5de382e2d9..f557f81772 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -58,6 +58,7 @@ class PairAmoeba : public Pair {
   void unpack_reverse_grid(int, void *, int, int *);
 
   void *extract(const char *, int &);
+  double memory_usage();
 
  protected:
   int me,nprocs;
@@ -267,6 +268,18 @@ class PairAmoeba : public Pair {
   double ***fopt,***foptp;        // computed in induce, used by polar, if OPT
                                   // Nlocal x optorder x 10
 
+  double *poli;
+  double **conj,**conjp;
+  double **vec,**vecp;
+  double **udir,**usum,**usump;
+
+  double **fuind,**fuinp;
+  double **fdip_phi1,**fdip_phi2,**fdip_sum_phi;
+  double **dipfield1,**dipfield2;
+
+  double **fphid,**fphip;
+  double **fphidp,**cphidp;
+
   // derived local neighbor lists
 
   int *numneigh_dipole;          // number of dipole neighs for each atom
@@ -314,8 +327,11 @@ class PairAmoeba : public Pair {
 
   // Kspace data for induce and polar
 
-  double *qfac;                         // convoulution pre-factors
-  double **cmp,**fmp,**cphi,**fphi;     // Cartesian and fractional multipoles
+  double *qfac;                    // convoulution pre-factors
+  double *gridfft1;                // copy of p_kspace FFT grid
+
+  double **cmp,**fmp;              // Cartesian and fractional multipoles
+  double **cphi,**fphi;     
 
   // params for current KSpace solve and FFT being worked on
 

From df2ecf5bf8c2f033832fe818e173832eddda8f7f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 18 May 2022 08:49:31 -0600
Subject: [PATCH 164/585] timings, energy, virial tallying

---
 src/AMOEBA/amoeba_charge_transfer.cpp |  31 +++---
 src/AMOEBA/amoeba_dispersion.cpp      |  55 ++++++-----
 src/AMOEBA/amoeba_hal.cpp             |  31 +++---
 src/AMOEBA/amoeba_multipole.cpp       | 131 +++++++++++++-------------
 src/AMOEBA/amoeba_polar.cpp           |  53 ++++++-----
 src/AMOEBA/amoeba_repulsion.cpp       |  42 +++------
 src/AMOEBA/pair_amoeba.cpp            | 117 +++++++++++------------
 src/AMOEBA/pair_amoeba.h              |   1 +
 src/finish.cpp                        |   5 +
 src/pair.h                            |   1 +
 src/pair_hybrid.cpp                   |   6 ++
 src/pair_hybrid.h                     |   1 +
 12 files changed, 230 insertions(+), 244 deletions(-)

diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
index 3ab5171d93..a0928e1e63 100644
--- a/src/AMOEBA/amoeba_charge_transfer.cpp
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -148,25 +148,20 @@ void PairAmoeba::charge_transfer()
 
       // increment the internal virial tensor components
 
-      vxx = xr * frcx;
-      vxy = yr * frcx;
-      vxz = zr * frcx;
-      vyy = yr * frcy;
-      vyz = zr * frcy;
-      vzz = zr * frcz;
+      if (vflag_global) {
+        vxx = xr * frcx;
+        vxy = yr * frcx;
+        vxz = zr * frcx;
+        vyy = yr * frcy;
+        vyz = zr * frcy;
+        vzz = zr * frcz;
 
-      virqxfer[0] -= vxx;
-      virqxfer[1] -= vyy;
-      virqxfer[2] -= vzz;
-      virqxfer[3] -= vxy;
-      virqxfer[4] -= vxz;
-      virqxfer[5] -= vyz;
-
-      // energy = e
-      // virial = 6-vec vir
-      // NOTE: add tally function
-
-      if (evflag) {
+        virqxfer[0] -= vxx;
+        virqxfer[1] -= vyy;
+        virqxfer[2] -= vzz;
+        virqxfer[3] -= vxy;
+        virqxfer[4] -= vxz;
+        virqxfer[5] -= vyz;
       }
     }
   }
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index 5dd7aacc88..83405cfab9 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -212,25 +212,20 @@ void PairAmoeba::dispersion_real()
 
       // increment the internal virial tensor components
 
-      vxx = xr * dedx;
-      vyx = yr * dedx;
-      vzx = zr * dedx;
-      vyy = yr * dedy;
-      vzy = zr * dedy;
-      vzz = zr * dedz;
+      if (vflag_global) {
+        vxx = xr * dedx;
+        vyx = yr * dedx;
+        vzx = zr * dedx;
+        vyy = yr * dedy;
+        vzy = zr * dedy;
+        vzz = zr * dedz;
 
-      virdisp[0] -= vxx;
-      virdisp[1] -= vyy;
-      virdisp[2] -= vzz;
-      virdisp[3] -= vyx;
-      virdisp[4] -= vzx;
-      virdisp[5] -= vzy;
-
-      // energy = e
-      // virial = 6-vec vir
-      // NOTE: add tally function
-
-      if (evflag) {
+        virdisp[0] -= vxx;
+        virdisp[1] -= vyy;
+        virdisp[2] -= vzz;
+        virdisp[3] -= vyx;
+        virdisp[4] -= vzx;
+        virdisp[5] -= vzy;
       }
     }
   }
@@ -350,13 +345,15 @@ void PairAmoeba::dispersion_kspace()
           struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
           e = -(term1 / denom) * struc2;
           edisp += e;
-          vterm = 3.0 * (fac1*erfcterm*h + fac3*expterm) * struc2/denom;
-          virdisp[0] -= h1*h1*vterm - e;
-          virdisp[1] -= h2*h2*vterm - e;
-          virdisp[2] -= h3*h3*vterm - e;
-          virdisp[3] -= h1*h2*vterm;
-          virdisp[4] -= h1*h3*vterm;
-          virdisp[5] -= h2*h3*vterm;
+          if (vflag_global) {
+            vterm = 3.0 * (fac1*erfcterm*h + fac3*expterm) * struc2/denom;
+            virdisp[0] -= h1*h1*vterm - e;
+            virdisp[1] -= h2*h2*vterm - e;
+            virdisp[2] -= h3*h3*vterm - e;
+            virdisp[3] -= h1*h2*vterm;
+            virdisp[4] -= h1*h3*vterm;
+            virdisp[5] -= h2*h3*vterm;
+          }
         } else term1 = 0.0;
         // NOTE: pre-calc this division only once
         gridfft[n] *= -(term1/denom);
@@ -418,8 +415,10 @@ void PairAmoeba::dispersion_kspace()
 
   if (me == 0) {
     edisp -= term;
-    virdisp[0] -= term;
-    virdisp[1] -= term;
-    virdisp[2] -= term;
+    if (vflag_global) {
+      virdisp[0] -= term;
+      virdisp[1] -= term;
+      virdisp[2] -= term;
+    }
   }
 }
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index 561a2869a2..d73a24ab21 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -188,25 +188,20 @@ void PairAmoeba::hal()
 
       // increment the internal virial tensor components
 
-      vxx = xr * dedx;
-      vyx = yr * dedx;
-      vzx = zr * dedx;
-      vyy = yr * dedy;
-      vzy = zr * dedy;
-      vzz = zr * dedz;
+      if (vflag_global) {
+        vxx = xr * dedx;
+        vyx = yr * dedx;
+        vzx = zr * dedx;
+        vyy = yr * dedy;
+        vzy = zr * dedy;
+        vzz = zr * dedz;
 
-      virhal[0] -= vxx;
-      virhal[1] -= vyy;
-      virhal[2] -= vzz;
-      virhal[3] -= vyx;
-      virhal[4] -= vzx;
-      virhal[5] -= vzy;
-
-      // energy = e
-      // virial = 6-vec vir
-      // NOTE: add tally function
-
-      if (evflag) {
+        virhal[0] -= vxx;
+        virhal[1] -= vyy;
+        virhal[2] -= vzz;
+        virhal[3] -= vyx;
+        virhal[4] -= vzx;
+        virhal[5] -= vzy;
       }
     }
   }
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 2c666419d1..faf54584c6 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -497,25 +497,20 @@ void PairAmoeba::multipole_real()
 
       // increment the virial due to pairwise Cartesian forces
 
-      vxx = -xr * frcx;
-      vxy = -0.5 * (yr*frcx+xr*frcy);
-      vxz = -0.5 * (zr*frcx+xr*frcz);
-      vyy = -yr * frcy;
-      vyz = -0.5 * (zr*frcy+yr*frcz);
-      vzz = -zr * frcz;
-
-      virmpole[0] -= vxx;
-      virmpole[1] -= vyy;
-      virmpole[2] -= vzz;
-      virmpole[3] -= vxy;
-      virmpole[4] -= vxz;
-      virmpole[5] -= vyz;
-
-      // energy = e
-      // virial = 6-vec vir
-      // NOTE: add tally function
-
-      if (evflag) {
+      if (vflag_global) {
+        vxx = -xr * frcx;
+        vxy = -0.5 * (yr*frcx+xr*frcy);
+        vxz = -0.5 * (zr*frcx+xr*frcz);
+        vyy = -yr * frcy;
+        vyz = -0.5 * (zr*frcy+yr*frcz);
+        vzz = -zr * frcz;
+      
+        virmpole[0] -= vxx;
+        virmpole[1] -= vyy;
+        virmpole[2] -= vzz;
+        virmpole[3] -= vxy;
+        virmpole[4] -= vxz;
+        virmpole[5] -= vyz;
       }
     }
   }
@@ -530,6 +525,8 @@ void PairAmoeba::multipole_real()
   for (i = 0; i < nlocal; i++) {
     torque2force(i,tq[i],fix,fiy,fiz,f);
 
+    if (!vflag_global) continue;
+
     iz = zaxis2local[i];
     ix = xaxis2local[i];
     iy = yaxis2local[i];
@@ -543,7 +540,7 @@ void PairAmoeba::multipole_real()
     xiy = x[iy][0] - x[i][0];
     yiy = x[iy][1] - x[i][1];
     ziy = x[iy][2] - x[i][2];
-
+    
     vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
     vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
                  xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
@@ -553,7 +550,7 @@ void PairAmoeba::multipole_real()
     vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
     vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
-
+    
     virmpole[0] -= vxx;
     virmpole[1] -= vyy;
     virmpole[2] -= vzz;
@@ -768,22 +765,24 @@ void PairAmoeba::multipole_kspace()
 
   // augment the permanent multipole virial contributions
 
-  for (i = 0; i < nlocal; i++) {
-    vxx = vxx - cmp[i][1]*cphi[i][1] - 2.0*cmp[i][4]*cphi[i][4] -
-      cmp[i][7]*cphi[i][7] - cmp[i][8]*cphi[i][8];
-    vxy = vxy - 0.5*(cmp[i][2]*cphi[i][1]+cmp[i][1]*cphi[i][2]) -
-      (cmp[i][4]+cmp[i][5])*cphi[i][7] - 0.5*cmp[i][7]*(cphi[i][4]+cphi[i][5]) -
-      0.5*(cmp[i][8]*cphi[i][9]+cmp[i][9]*cphi[i][8]);
-    vxz = vxz - 0.5*(cmp[i][3]*cphi[i][1]+cmp[i][1]*cphi[i][3]) -
-      (cmp[i][4]+cmp[i][6])*cphi[i][8] - 0.5*cmp[i][8]*(cphi[i][4]+cphi[i][6]) -
-      0.5*(cmp[i][7]*cphi[i][9]+cmp[i][9]*cphi[i][7]);
-    vyy = vyy - cmp[i][2]*cphi[i][2] - 2.0*cmp[i][5]*cphi[i][5] -
-      cmp[i][7]*cphi[i][7] - cmp[i][9]*cphi[i][9];
-    vyz = vyz - 0.5*(cmp[i][3]*cphi[i][2]+cmp[i][2]*cphi[i][3]) -
-      (cmp[i][5]+cmp[i][6])*cphi[i][9] - 0.5*cmp[i][9]*(cphi[i][5]+cphi[i][6]) -
-      0.5*(cmp[i][7]*cphi[i][8]+cmp[i][8]*cphi[i][7]);
-    vzz = vzz - cmp[i][3]*cphi[i][3] - 2.0*cmp[i][6]*cphi[i][6] -
-      cmp[i][8]*cphi[i][8] - cmp[i][9]*cphi[i][9];
+  if (vflag_global) {
+    for (i = 0; i < nlocal; i++) {
+      vxx = vxx - cmp[i][1]*cphi[i][1] - 2.0*cmp[i][4]*cphi[i][4] -
+        cmp[i][7]*cphi[i][7] - cmp[i][8]*cphi[i][8];
+      vxy = vxy - 0.5*(cmp[i][2]*cphi[i][1]+cmp[i][1]*cphi[i][2]) -
+        (cmp[i][4]+cmp[i][5])*cphi[i][7] - 0.5*cmp[i][7]*(cphi[i][4]+cphi[i][5]) -
+        0.5*(cmp[i][8]*cphi[i][9]+cmp[i][9]*cphi[i][8]);
+      vxz = vxz - 0.5*(cmp[i][3]*cphi[i][1]+cmp[i][1]*cphi[i][3]) -
+        (cmp[i][4]+cmp[i][6])*cphi[i][8] - 0.5*cmp[i][8]*(cphi[i][4]+cphi[i][6]) -
+        0.5*(cmp[i][7]*cphi[i][9]+cmp[i][9]*cphi[i][7]);
+      vyy = vyy - cmp[i][2]*cphi[i][2] - 2.0*cmp[i][5]*cphi[i][5] -
+        cmp[i][7]*cphi[i][7] - cmp[i][9]*cphi[i][9];
+      vyz = vyz - 0.5*(cmp[i][3]*cphi[i][2]+cmp[i][2]*cphi[i][3]) -
+        (cmp[i][5]+cmp[i][6])*cphi[i][9] - 0.5*cmp[i][9]*(cphi[i][5]+cphi[i][6]) -
+        0.5*(cmp[i][7]*cphi[i][8]+cmp[i][8]*cphi[i][7]);
+      vzz = vzz - cmp[i][3]*cphi[i][3] - 2.0*cmp[i][6]*cphi[i][6] -
+        cmp[i][8]*cphi[i][8] - cmp[i][9]*cphi[i][9];
+    }
   }
 
   // resolve site torques then increment forces and virial
@@ -804,39 +803,43 @@ void PairAmoeba::multipole_kspace()
 
     torque2force(i,tem,fix,fiy,fiz,f);
 
-    iz = zaxis2local[i];
-    ix = xaxis2local[i];
-    iy = yaxis2local[i];
+    if (vflag_global) {
+      iz = zaxis2local[i];
+      ix = xaxis2local[i];
+      iy = yaxis2local[i];
 
-    xiz = x[iz][0] - x[i][0];
-    yiz = x[iz][1] - x[i][1];
-    ziz = x[iz][2] - x[i][2];
-    xix = x[ix][0] - x[i][0];
-    yix = x[ix][1] - x[i][1];
-    zix = x[ix][2] - x[i][2];
-    xiy = x[iy][0] - x[i][0];
-    yiy = x[iy][1] - x[i][1];
-    ziy = x[iy][2] - x[i][2];
+      xiz = x[iz][0] - x[i][0];
+      yiz = x[iz][1] - x[i][1];
+      ziz = x[iz][2] - x[i][2];
+      xix = x[ix][0] - x[i][0];
+      yix = x[ix][1] - x[i][1];
+      zix = x[ix][2] - x[i][2];
+      xiy = x[iy][0] - x[i][0];
+      yiy = x[iy][1] - x[i][1];
+      ziy = x[iy][2] - x[i][2];
 
-    vxx += xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
-    vxy += 0.5*(yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
-                xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
-    vxz += 0.5*(zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
-                xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
-    vyy += yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
-    vyz += 0.5*(zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
-                yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
-    vzz += zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+      vxx += xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+      vxy += 0.5*(yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
+                  xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+      vxz += 0.5*(zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
+                  xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+      vyy += yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+      vyz += 0.5*(zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
+                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+      vzz += zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+    }
   }
 
   // increment total internal virial tensor components
 
-  virmpole[0] -= vxx;
-  virmpole[1] -= vyy;
-  virmpole[2] -= vzz;
-  virmpole[3] -= vxy;
-  virmpole[4] -= vxz;
-  virmpole[5] -= vyz;
+  if (vflag_global) {
+    virmpole[0] -= vxx;
+    virmpole[1] -= vyy;
+    virmpole[2] -= vzz;
+    virmpole[3] -= vxy;
+    virmpole[4] -= vxz;
+    virmpole[5] -= vyz;
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index e1c90a3f34..75acd402f9 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -100,6 +100,8 @@ void PairAmoeba::polar()
 
     torque2force(i,tep,fix,fiy,fiz,f);
 
+    if (!vflag_global) continue;
+
     iz = zaxis2local[i];
     ix = xaxis2local[i];
     iy = yaxis2local[i];
@@ -113,7 +115,7 @@ void PairAmoeba::polar()
     xiy = x[iy][0] - x[i][0];
     yiy = x[iy][1] - x[i][1];
     ziy = x[iy][2] - x[i][2];
-
+    
     vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
     vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
     vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
@@ -124,7 +126,7 @@ void PairAmoeba::polar()
                  xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
     vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
-
+    
     virpolar[0] -= vxx;
     virpolar[1] -= vyy;
     virpolar[2] -= vzz;
@@ -1139,25 +1141,20 @@ void PairAmoeba::polar_real()
 
       // increment the virial due to pairwise Cartesian forces
 
-      vxx = xr * frcx;
-      vxy = 0.5 * (yr*frcx+xr*frcy);
-      vxz = 0.5 * (zr*frcx+xr*frcz);
-      vyy = yr * frcy;
-      vyz = 0.5 * (zr*frcy+yr*frcz);
-      vzz = zr * frcz;
+      if (vflag_global) {
+        vxx = xr * frcx;
+        vxy = 0.5 * (yr*frcx+xr*frcy);
+        vxz = 0.5 * (zr*frcx+xr*frcz);
+        vyy = yr * frcy;
+        vyz = 0.5 * (zr*frcy+yr*frcz);
+        vzz = zr * frcz;
 
-      virpolar[0] -= vxx;
-      virpolar[1] -= vyy;
-      virpolar[2] -= vzz;
-      virpolar[3] -= vxy;
-      virpolar[4] -= vxz;
-      virpolar[5] -= vyz;
-
-      // energy = e
-      // virial = 6-vec vir
-      // NOTE: add tally function
-
-      if (evflag) {
+        virpolar[0] -= vxx;
+        virpolar[1] -= vyy;
+        virpolar[2] -= vzz;
+        virpolar[3] -= vxy;
+        virpolar[4] -= vxz;
+        virpolar[5] -= vyz;
       }
     }
   }
@@ -1191,6 +1188,8 @@ void PairAmoeba::polar_real()
 
     torque2force(i,tep,fix,fiy,fiz,f);
 
+    if (!vflag_global) continue;
+
     iz = zaxis2local[i];
     ix = xaxis2local[i];
     iy = yaxis2local[i];
@@ -2163,10 +2162,12 @@ void PairAmoeba::polar_kspace()
 
   // increment the total internal virial tensor components
 
-  virpolar[0] -= vxx;
-  virpolar[1] -= vyy;
-  virpolar[2] -= vzz;
-  virpolar[3] -= vxy;
-  virpolar[4] -= vxz;
-  virpolar[5] -= vyz;
+  if (vflag_global) {
+    virpolar[0] -= vxx;
+    virpolar[1] -= vyy;
+    virpolar[2] -= vzz;
+    virpolar[3] -= vxy;
+    virpolar[4] -= vxz;
+    virpolar[5] -= vyz;
+  }
 }
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index c2bd490715..632996c264 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -354,32 +354,24 @@ void PairAmoeba::repulsion()
 
       // increment the virial due to pairwise Cartesian forces
 
-      vxx = -xr * frcx;
-      vxy = -0.5 * (yr*frcx+xr*frcy);
-      vxz = -0.5 * (zr*frcx+xr*frcz);
-      vyy = -yr * frcy;
-      vyz = -0.5 * (zr*frcy+yr*frcz);
-      vzz = -zr * frcz;
+      if (vflag_global) {
+        vxx = -xr * frcx;
+        vxy = -0.5 * (yr*frcx+xr*frcy);
+        vxz = -0.5 * (zr*frcx+xr*frcz);
+        vyy = -yr * frcy;
+        vyz = -0.5 * (zr*frcy+yr*frcz);
+        vzz = -zr * frcz;
 
-      virrepulse[0] -= vxx;
-      virrepulse[1] -= vyy;
-      virrepulse[2] -= vzz;
-      virrepulse[3] -= vxy;
-      virrepulse[4] -= vxz;
-      virrepulse[5] -= vyz;
-
-      // energy = e
-      // virial = 6-vec vir
-      // NOTE: add tally function
-
-      if (evflag) {
+        virrepulse[0] -= vxx;
+        virrepulse[1] -= vyy;
+        virrepulse[2] -= vzz;
+        virrepulse[3] -= vxy;
+        virrepulse[4] -= vxz;
+        virrepulse[5] -= vyz;
       }
     }
   }
 
-  // DEBUG
-  //fclose(fp);
-
   // reverse comm to sum torque from ghost atoms to owned atoms
 
   crstyle = TORQUE;
@@ -390,6 +382,8 @@ void PairAmoeba::repulsion()
   for (i = 0; i < nlocal; i++) {
     torque2force(i,tq[i],fix,fiy,fiz,f);
 
+    if (!vflag_global) continue;
+
     iz = zaxis2local[i];
     ix = xaxis2local[i];
     iy = yaxis2local[i];
@@ -420,12 +414,6 @@ void PairAmoeba::repulsion()
     virrepulse[3] -= vxy;
     virrepulse[4] -= vxz;
     virrepulse[5] -= vyz;
-
-    // virial = 6-vec vir
-    // NOTE: add tally function
-
-    if (evflag) {
-    }
   }
 }
 
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 21feb94af8..74013fd5e0 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -49,8 +49,6 @@ enum{GEAR,ASPC,LSQR};
 
 #define DELTASTACK 16
 
-#define UIND_DEBUG 0       // also in amoeba_induce.cpp
-
 /* ---------------------------------------------------------------------- */
 
 PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
@@ -67,10 +65,16 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
   me = comm->me;
   nprocs = comm->nprocs;
 
-  // force field settings
+  // pair style settings
 
   one_coeff = 1;
   single_enable = 0;
+  no_virial_fdotr_compute = 1;
+
+  nextra = 6;
+  pvector = new double[nextra];
+
+  // force field settings
 
   amoeba = 1;
   hippo = 0;
@@ -165,6 +169,8 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
 
 PairAmoeba::~PairAmoeba()
 {
+  delete [] pvector;
+
   // check nfix in case all fixes have already been deleted
 
   if (modify->nfix) {
@@ -275,26 +281,12 @@ PairAmoeba::~PairAmoeba()
   }
 
   delete [] factors;
-
-  // DEBUG
-
-  if (me == 0 && UIND_DEBUG) fclose(fp_uind);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void PairAmoeba::compute(int eflag, int vflag)
 {
-  // DEBUG timer init
-
-  if (update->ntimestep <= 1) {
-    time_init = time_hal = time_repulse = time_disp = time_mpole = 0.0;
-    time_induce = time_polar = time_qxfer = 0.0;
-  }
-
-  double evdwl;
-
-  evdwl = 0.0;
   ev_init(eflag,vflag);
 
   // zero energy/virial components
@@ -358,6 +350,13 @@ void PairAmoeba::compute(int eflag, int vflag)
   // end of one-time initializations
   // -------------------------------------------------------------------
 
+  // initialize timers on first compute() call after setup
+
+  if (update->ntimestep <= update->beginstep+1) {
+    time_init = time_hal = time_repulse = time_disp = time_mpole = 0.0;
+    time_induce = time_polar = time_qxfer = 0.0;
+  }
+
   double time0,time1,time2,time3,time4,time5,time6,time7,time8;
 
   MPI_Barrier(world);
@@ -462,29 +461,27 @@ void PairAmoeba::compute(int eflag, int vflag)
   // charge transfer, pairwise
 
   if (hippo && qxfer_flag) charge_transfer();
-
   time8 = MPI_Wtime();
 
-  // energy, force, virial summations
+  // store energy components for output by compute pair command
 
-  eng_vdwl = ehal + erepulse + edisp + empole + epolar + eqxfer;
+  pvector[0] = ehal;
+  pvector[2] = erepulse;
+  pvector[3] = edisp;
+  pvector[4] = empole;
+  pvector[5] = epolar;
+  pvector[6] = eqxfer;
 
-  double **f = atom->f;
-  nlocal = atom->nlocal;
-  int nall = nlocal + atom->nghost;
+  // energy & virial summations
+
+  eng_vdwl = ehal + edisp;
+  eng_coul = erepulse + empole + epolar + eqxfer;
 
   for (int i = 0; i < 6; i++)
     virial[i] = virhal[i] + virrepulse[i] + virdisp[i] +
       virpolar[i] + virmpole[i] + virqxfer[i];
 
-  // virial computation
-  // NOTE: how does this work for AMOEBA ?
-  // do all terms get summed this way, or only pairwise
-  // it is 2x what summed virial[6] above is
-
-  // if (vflag_fdotr) virial_fdotr_compute();
-
-  // timing information
+  // accumulate timing information
 
   time_init    += time1 - time0;
   time_hal     += time2 - time1;
@@ -494,15 +491,18 @@ void PairAmoeba::compute(int eflag, int vflag)
   time_induce  += time6 - time5;
   time_polar   += time7 - time6;
   time_qxfer   += time8 - time7;
+}
 
-  // timing output
-
-  if (update->ntimestep < update->laststep) return;
+/* ----------------------------------------------------------------------
+   print out AMOEBA/HIPPO timing info at end of run
+------------------------------------------------------------------------- */
 
+void PairAmoeba::finish()
+{
   double ave;
   MPI_Allreduce(&time_init,&ave,1,MPI_DOUBLE,MPI_SUM,world);
   time_init = ave/nprocs;
-
+  
   MPI_Allreduce(&time_hal,&ave,1,MPI_DOUBLE,MPI_SUM,world);
   time_hal = ave/nprocs;
 
@@ -524,32 +524,32 @@ void PairAmoeba::compute(int eflag, int vflag)
   MPI_Allreduce(&time_qxfer,&ave,1,MPI_DOUBLE,MPI_SUM,world);
   time_qxfer = ave/nprocs;
 
-  double time_amtot = time_init + time_hal + time_repulse + time_disp +
+  double time_total = time_init + time_hal + time_repulse + time_disp +
     time_mpole + time_induce + time_polar + time_qxfer;
 
   if (me == 0) {
-    utils::logmesg(lmp,"\nAMEOBA/HIPPO timing info:\n");
-    utils::logmesg(lmp,"  Init   time: {:.6g} {:.6g}\n",
-                   time_init,time_init/time_amtot);
+    utils::logmesg(lmp,"\nAMEOBA/HIPPO timing breakdown:\n");
+    utils::logmesg(lmp,"  Init    time: {:.6g} {:.6g}\n",
+                   time_init,time_init/time_total);
     if (amoeba)
-      utils::logmesg(lmp,"  Hal    time: {:.6g} {:.6g}\n",
-                     time_hal,time_hal/time_amtot*100);
+      utils::logmesg(lmp,"  Hal     time: {:.6g} {:.6g}\n",
+                     time_hal,time_hal/time_total*100);
     if (hippo)
-      utils::logmesg(lmp,"  Repls  time: {:.6g} {:.6g}\n",
-                     time_repulse,time_repulse/time_amtot*100);
+      utils::logmesg(lmp,"  Repulse time: {:.6g} {:.6g}\n",
+                     time_repulse,time_repulse/time_total*100);
     if (hippo)
-      utils::logmesg(lmp,"  Disp   time: {:.6g} {:.6g}\n",
-                     time_disp,time_disp/time_amtot*100);
-    utils::logmesg(lmp,"  Mpole  time: {:.6g} {:.6g}\n",
-                   time_mpole,time_mpole/time_amtot*100);
-    utils::logmesg(lmp,"  Induce time: {:.6g} {:.6g}\n",
-                   time_induce,time_induce/time_amtot*100);
-    utils::logmesg(lmp,"  Polar  time: {:.6g} {:.6g}\n",
-                   time_polar,time_polar/time_amtot*100);
+      utils::logmesg(lmp,"  Disp    time: {:.6g} {:.6g}\n",
+                     time_disp,time_disp/time_total*100);
+    utils::logmesg(lmp,"  Mpole   time: {:.6g} {:.6g}\n",
+                   time_mpole,time_mpole/time_total*100);
+    utils::logmesg(lmp,"  Induce  time: {:.6g} {:.6g}\n",
+                   time_induce,time_induce/time_total*100);
+    utils::logmesg(lmp,"  Polar   time: {:.6g} {:.6g}\n",
+                   time_polar,time_polar/time_total*100);
     if (hippo)
-      utils::logmesg(lmp,"  Qxfer  time: {:.6g} {:.6g}\n",
-                     time_qxfer,time_qxfer/time_amtot*100);
-    utils::logmesg(lmp,"  Total  time: {:.6g}\n\n",time_amtot);
+      utils::logmesg(lmp,"  Qxfer   time: {:.6g} {:.6g}\n",
+                     time_qxfer,time_qxfer/time_total*100);
+    utils::logmesg(lmp,"  Total   time: {:.6g}\n",time_total);
   }
 }
 
@@ -1016,15 +1016,6 @@ void PairAmoeba::init_style()
   // request neighbor lists
 
   int irequest = neighbor->request(this,instance_me);
-
-  // open debug output files
-  // names are hard-coded
-
-  if (me == 0) {
-    char fname[32];
-    sprintf(fname,"tmp.uind.kspace.%d",nprocs);
-    if (UIND_DEBUG) fp_uind = fopen(fname,"w");
-  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index f557f81772..21811d2610 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -46,6 +46,7 @@ class PairAmoeba : public Pair {
   void coeff(int, char **);
   void init_style();
   double init_one(int, int);
+  void finish();
 
   int pack_forward_comm(int, int *, double *, int, int *);
   void unpack_forward_comm(int, int, double *);
diff --git a/src/finish.cpp b/src/finish.cpp
index ea472682a2..b74bcf3a0e 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -28,6 +28,7 @@
 #include "neigh_request.h"
 #include "neighbor.h"           // IWYU pragma: keep
 #include "output.h"
+#include "pair.h"
 #include "thermo.h"
 #include "timer.h"              // IWYU pragma: keep
 #include "universe.h"
@@ -214,6 +215,10 @@ void Finish::end(int flag)
     }
   }
 
+  // pair_style timing stats if provided
+
+  if (force->pair) force->pair->finish();
+
   // PRD stats
 
   if (prdflag) {
diff --git a/src/pair.h b/src/pair.h
index 8c1c8340eb..cb36009af1 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -169,6 +169,7 @@ class Pair : protected Pointers {
     return 0.0;
   }
 
+  virtual void finish() {}
   virtual void settings(int, char **) = 0;
   virtual void coeff(int, char **) = 0;
 
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 82dce4d5f2..5977a8b101 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -192,6 +192,12 @@ void PairHybrid::compute(int eflag, int vflag)
   if (vflag_fdotr) virial_fdotr_compute();
 }
 
+/* ---------------------------------------------------------------------- */
+
+void PairHybrid::finish()
+{
+  for (int m = 0; m < nstyles; m++) styles[m]->finish();
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index ee56783700..358e8d28d0 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -46,6 +46,7 @@ class PairHybrid : public Pair {
   void init_style() override;
   double init_one(int, int) override;
   void setup() override;
+  void finish();
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
   double single(int, int, int, int, double, double, double, double &) override;

From 2b51a92231c3c2e339e77786821bf977aa9bc431 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 18 May 2022 10:13:56 -0600
Subject: [PATCH 165/585] error check for per-atom eng/virial request

---
 src/AMOEBA/pair_amoeba.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 74013fd5e0..d59c0570af 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -289,6 +289,10 @@ void PairAmoeba::compute(int eflag, int vflag)
 {
   ev_init(eflag,vflag);
 
+  if (eflag_atom || vflag_atom)
+    error->all(FLERR,"Cannot (yet) compute per-atom energy/virial "
+               "with pair_style amoeba/hippo");
+
   // zero energy/virial components
 
   ehal = erepulse = edisp = epolar = empole = eqxfer = 0.0;

From 15eebd43b9a568262b14cfc7bd8060eabb65098c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 18 May 2022 15:47:43 -0600
Subject: [PATCH 166/585] address some NOTE comments

---
 src/AMOEBA/amoeba_convolution.cpp |  6 ++----
 src/AMOEBA/amoeba_convolution.h   |  2 +-
 src/AMOEBA/amoeba_dispersion.cpp  | 11 ++++-------
 src/AMOEBA/amoeba_file.cpp        |  2 --
 src/AMOEBA/amoeba_induce.cpp      |  9 ++-------
 src/AMOEBA/amoeba_utils.cpp       |  3 ++-
 src/AMOEBA/angle_amoeba.cpp       |  9 +++++----
 7 files changed, 16 insertions(+), 26 deletions(-)

diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp
index 4759a047df..bb99f48422 100644
--- a/src/AMOEBA/amoeba_convolution.cpp
+++ b/src/AMOEBA/amoeba_convolution.cpp
@@ -72,9 +72,7 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
   flag3d = 1;
   if (which == POLAR_GRIDC || which == INDUCE_GRIDC) flag3d = 0;
 
-  // NOTE: worry about overflow
-
-  nfft_global = nx * ny * nz;
+  nfft_global = (bingint) nx * ny * nz;
 
   // global indices of grid range from 0 to N-1
   // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
@@ -111,7 +109,7 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
   // dist[3] = particle position bound = subbox + skin/2.0
   //   convert to triclinic if necessary
   // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping
-  // NOTE: this needs to be computed same as IGRID in amoeba
+  // NOTE: this needs to be computed same as IGRID in PairAmoeba
 
   double *prd,*boxlo,*sublo,*subhi;
   int triclinic = domain->triclinic;
diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h
index d15fe8d198..270a501a71 100644
--- a/src/AMOEBA/amoeba_convolution.h
+++ b/src/AMOEBA/amoeba_convolution.h
@@ -33,11 +33,11 @@ class AmoebaConvolution : protected Pointers {
  public:
   int nx,ny,nz;
   int order;
-  int nfft_global;             // nx * ny * nz
   int nfft_owned;              // owned grid points in FFT decomp
   int nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in;
   int nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out;
   int nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft;
+  bigint nfft_global;          // nx * ny * nz
   double *grid_brick_start;    // lower left corner of (c)grid_brick data
 
   AmoebaConvolution(class LAMMPS *, class Pair *,
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index 83405cfab9..905a67c92e 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -245,7 +245,7 @@ void PairAmoeba::dispersion_kspace()
   int it1,it2,it3;
   int j0,jgrd0;
   int k0,kgrd0;
-  double e,fi,denom;
+  double e,fi,denom,scale;
   double r1,r2,r3;
   double h1,h2,h3;
   double term,vterm;
@@ -317,9 +317,6 @@ void PairAmoeba::dispersion_kspace()
   fac3 = -2.0*aewald*MY_PI*MY_PI;
   denom0 = (6.0*volbox)/pow(MY_PI,1.5);
 
-  //qgrid[0][0][0][0] = 0.0;   // NOTE: why is this needed?
-  //qgrid[0][0][0][1] = 0.0;
-
   n = 0;
   for (k = nzlo; k <= nzhi; k++) {
     for (j = nylo; j <= nyhi; j++) {
@@ -355,9 +352,9 @@ void PairAmoeba::dispersion_kspace()
             virdisp[5] -= h2*h3*vterm;
           }
         } else term1 = 0.0;
-        // NOTE: pre-calc this division only once
-        gridfft[n] *= -(term1/denom);
-        gridfft[n+1] *= -(term1/denom);
+        scale = -term1 / denom;
+        gridfft[n] *= scale;
+        gridfft[n+1] *= scale;
         n += 2;
       }
     }
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index 34fe2f87a9..431edfd557 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -107,8 +107,6 @@ void PairAmoeba::read_prmfile(char *filename)
     if (n < 0) break;
     MPI_Bcast(line,n+1,MPI_CHAR,0,world);
 
-    //printf("Section: %s\n",line);
-
     if (strstr(line,"Force Field") == line) section = FFIELD;
     else if (strstr(line,"Literature") == line) section = LITERATURE;
     else if (strstr(line,"Atom Type") == line) section = ATOMTYPE;
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index a4b7b2e1c6..1d911177ee 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -102,8 +102,8 @@ void PairAmoeba::induce()
   }
 
   // get induced dipoles via the OPT extrapolation method
-  // NOTE: any way to rewrite these loops to avoid allocating
-  //       uopt,uoptp with a optorder+1 dimension, just optorder ??
+  // NOTE: could rewrite these loops to avoid allocating
+  //       uopt,uoptp with a optorder+1 dimension, just optorder
   //       since no need to store optorder+1 values after these loops
 
   if (poltyp == OPT) {
@@ -332,8 +332,6 @@ void PairAmoeba::induce()
         }
       }
 
-      // NOTE: comp of b,bp and allreduce only needed if pcgprec ?
-
       reduce[0] = b;
       reduce[1] = bp;
       MPI_Allreduce(reduce,allreduce,4,MPI_DOUBLE,MPI_SUM,world);
@@ -458,7 +456,6 @@ void PairAmoeba::ulspred()
     }
 
   // derive normal equations corresponding to least squares fit
-  // NOTE: check all N vs N-1 indices in code from here down
 
   } else if (polpred == LSQR) {
     double ***udalt = fixudalt->tstore;
@@ -1201,8 +1198,6 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  // NOTE: does this have a problem if aewald is tiny ??
-
   aesq2 = 2.0 * aewald * aewald;
   aesq2n = 0.0;
   if (aewald > 0.0) aesq2n = 1.0 / (MY_PIS*aewald);
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 059587a093..7bb95a26a2 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -34,7 +34,6 @@ enum{NOFRAME,ZONLY,ZTHENX,BISECTOR,ZBISECT,THREEFOLD};
      any of the values can be 0 if not used
      yaxis can later be negative due to chkpole()
    also sets polaxe and pole[13] multipole for each owned atom
-   NOTE: may not always do this identically to Tinker b/c atom order matters
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::kmpole()
@@ -71,6 +70,8 @@ void PairAmoeba::kmpole()
     flag = 0;
 
     // create a sorted version of bond/angle neighs from special[][]
+    // NOTE: this is try and do it identically to Tinker 
+    //   b/c I think in Tinker, atom order matters as to which case is seen fist
 
     for (j = 0; j < nspecial[i][0]; j++)
       bondneigh[j] = special[i][j];
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index e6f866f63b..c81e22c8f3 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -315,7 +315,7 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
   rap2 = xap*xap + yap*yap + zap*zap;
   rcp2 = xcp*xcp + ycp*ycp + zcp*zcp;
 
-  // NOTE: can these be 0.0 ?  what to do?
+  // Tinker just skips the computation in either is zero
 
   if (rap2 == 0.0 || rcp2 == 0.0) return;
 
@@ -825,7 +825,10 @@ void AngleAmoeba::write_data(FILE *fp)
     fprintf(fp,"%d %g %g\n",i,ub_k[i],ub_r0[i]);
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   only computes tinker_angle() and tinker_bondangle()
+   does not compute tinker_anglep() and tinker_urey_bradley()
+---------------------------------------------------------------------- */
 
 double AngleAmoeba::single(int type, int i1, int i2, int i3)
 {
@@ -866,7 +869,5 @@ double AngleAmoeba::single(int type, int i1, int i2, int i3)
   double dr2 = r2 - ba_r2[type];
   energy += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
 
-  // NOTE: add UB term
-
   return energy;
 }

From 06ad1198448cab2a3d17f73306dac22226684339 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Wed, 18 May 2022 17:15:36 -0600
Subject: [PATCH 167/585] Initial refactor of view allocation in Kokkos package

---
 src/KOKKOS/memory_kokkos.h         |  22 ++-
 src/KOKKOS/pair_pace_kokkos.cpp    | 206 ++++++++++++++---------------
 src/KOKKOS/pair_reaxff_kokkos.cpp  | 161 +++++++---------------
 src/KOKKOS/pair_reaxff_kokkos.h    |   1 -
 src/KOKKOS/pair_snap_kokkos.h      |  33 +----
 src/KOKKOS/pair_snap_kokkos_impl.h |  34 ++---
 src/KOKKOS/sna_kokkos_impl.h       | 201 ++++++++++++++--------------
 7 files changed, 283 insertions(+), 375 deletions(-)

diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index e82746f34d..092e20b6c7 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -20,6 +20,8 @@
 
 namespace LAMMPS_NS {
 
+typedef MemoryKokkos MemKK;
+
 class MemoryKokkos : public Memory {
  public:
   MemoryKokkos(class LAMMPS *lmp) : Memory(lmp) {}
@@ -279,44 +281,50 @@ void destroy_kokkos(TYPE data, typename TYPE::value_type** &array)
 ------------------------------------------------------------------------- */
 
 template <typename TYPE>
-void realloc_kokkos(TYPE &data, const char *name, int n1)
+static void realloc_kokkos(TYPE &data, const char *name, int n1)
 {
   data = TYPE();
+  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1);
 }
 
 template <typename TYPE>
-void realloc_kokkos(TYPE &data, const char *name, int n1, int n2)
+static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2)
 {
   data = TYPE();
+  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2);
 }
 
 template <typename TYPE>
-void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3)
+static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3)
 {
   data = TYPE();
+  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3);
 }
 
 template <typename TYPE>
-void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4)
+static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4)
 {
   data = TYPE();
+  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3,n4);
 }
 
 template <typename TYPE>
-void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4, int n5)
+static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4, int n5)
 {
   data = TYPE();
+  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3,n4,n5);
 }
 
 template <typename TYPE>
-void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4, int n5, int n6)
+static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4, int n5, int n6)
 {
   data = TYPE();
+  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3,n4,n5,n6);
 }
 
@@ -325,7 +333,7 @@ void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4
 ------------------------------------------------------------------------- */
 
 template <typename TYPE>
-double memory_usage(TYPE &data)
+static double memory_usage(TYPE &data)
 {
   return data.span() * sizeof(typename TYPE::value_type);
 }
diff --git a/src/KOKKOS/pair_pace_kokkos.cpp b/src/KOKKOS/pair_pace_kokkos.cpp
index ddf3bf9107..9d78b63167 100644
--- a/src/KOKKOS/pair_pace_kokkos.cpp
+++ b/src/KOKKOS/pair_pace_kokkos.cpp
@@ -104,55 +104,55 @@ void PairPACEKokkos<DeviceType>::grow(int natom, int maxneigh)
 
   if ((int)A.extent(0) < natom) {
 
-    memoryKK->realloc_kokkos(A, "pace:A", natom, nelements, nradmax + 1, (lmax + 1) * (lmax + 1));
-    memoryKK->realloc_kokkos(A_rank1, "pace:A_rank1", natom, nelements, nradbase);
+    MemKK::realloc_kokkos(A, "pace:A", natom, nelements, nradmax + 1, (lmax + 1) * (lmax + 1));
+    MemKK::realloc_kokkos(A_rank1, "pace:A_rank1", natom, nelements, nradbase);
 
-    memoryKK->realloc_kokkos(A_list, "pace:A_list", natom, idx_rho_max, basis_set->rankmax);
+    MemKK::realloc_kokkos(A_list, "pace:A_list", natom, idx_rho_max, basis_set->rankmax);
     //size is +1 of max to avoid out-of-boundary array access in double-triangular scheme
-    memoryKK->realloc_kokkos(A_forward_prod, "pace:A_forward_prod", natom, idx_rho_max, basis_set->rankmax + 1);
+    MemKK::realloc_kokkos(A_forward_prod, "pace:A_forward_prod", natom, idx_rho_max, basis_set->rankmax + 1);
 
-    memoryKK->realloc_kokkos(e_atom, "pace:e_atom", natom);
-    memoryKK->realloc_kokkos(rhos, "pace:rhos", natom, basis_set->ndensitymax + 1); // +1 density for core repulsion
-    memoryKK->realloc_kokkos(dF_drho, "pace:dF_drho", natom, basis_set->ndensitymax + 1); // +1 density for core repulsion
+    MemKK::realloc_kokkos(e_atom, "pace:e_atom", natom);
+    MemKK::realloc_kokkos(rhos, "pace:rhos", natom, basis_set->ndensitymax + 1); // +1 density for core repulsion
+    MemKK::realloc_kokkos(dF_drho, "pace:dF_drho", natom, basis_set->ndensitymax + 1); // +1 density for core repulsion
 
-    memoryKK->realloc_kokkos(weights, "pace:weights", natom, nelements, nradmax + 1, (lmax + 1) * (lmax + 1));
-    memoryKK->realloc_kokkos(weights_rank1, "pace:weights_rank1", natom, nelements, nradbase);
+    MemKK::realloc_kokkos(weights, "pace:weights", natom, nelements, nradmax + 1, (lmax + 1) * (lmax + 1));
+    MemKK::realloc_kokkos(weights_rank1, "pace:weights_rank1", natom, nelements, nradbase);
 
     // hard-core repulsion
-    memoryKK->realloc_kokkos(rho_core, "pace:rho_core", natom);
-    memoryKK->realloc_kokkos(dF_drho_core, "pace:dF_drho_core", natom);
-    memoryKK->realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, idx_rho_max, basis_set->rankmax);
+    MemKK::realloc_kokkos(rho_core, "pace:rho_core", natom);
+    MemKK::realloc_kokkos(dF_drho_core, "pace:dF_drho_core", natom);
+    MemKK::realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, idx_rho_max, basis_set->rankmax);
   }
 
   if (((int)ylm.extent(0) < natom) || ((int)ylm.extent(1) < maxneigh)) {
 
     // radial functions
-    memoryKK->realloc_kokkos(fr, "pace:fr", natom, maxneigh, nradmax, lmax + 1);
-    memoryKK->realloc_kokkos(dfr, "pace:dfr", natom, maxneigh, nradmax, lmax + 1);
-    memoryKK->realloc_kokkos(gr, "pace:gr", natom, maxneigh, nradbase);
-    memoryKK->realloc_kokkos(dgr, "pace:dgr", natom, maxneigh, nradbase);
+    MemKK::realloc_kokkos(fr, "pace:fr", natom, maxneigh, nradmax, lmax + 1);
+    MemKK::realloc_kokkos(dfr, "pace:dfr", natom, maxneigh, nradmax, lmax + 1);
+    MemKK::realloc_kokkos(gr, "pace:gr", natom, maxneigh, nradbase);
+    MemKK::realloc_kokkos(dgr, "pace:dgr", natom, maxneigh, nradbase);
     const int max_num_functions = MAX(nradbase, nradmax*(lmax + 1));
-    memoryKK->realloc_kokkos(d_values, "pace:d_values", natom, maxneigh, max_num_functions);
-    memoryKK->realloc_kokkos(d_derivatives, "pace:d_derivatives", natom, maxneigh, max_num_functions);
+    MemKK::realloc_kokkos(d_values, "pace:d_values", natom, maxneigh, max_num_functions);
+    MemKK::realloc_kokkos(d_derivatives, "pace:d_derivatives", natom, maxneigh, max_num_functions);
 
     // hard-core repulsion
-    memoryKK->realloc_kokkos(cr, "pace:cr", natom, maxneigh);
-    memoryKK->realloc_kokkos(dcr, "pace:dcr", natom, maxneigh);
+    MemKK::realloc_kokkos(cr, "pace:cr", natom, maxneigh);
+    MemKK::realloc_kokkos(dcr, "pace:dcr", natom, maxneigh);
 
     // spherical harmonics
-    memoryKK->realloc_kokkos(plm, "pace:plm", natom, maxneigh, (lmax + 1) * (lmax + 1));
-    memoryKK->realloc_kokkos(dplm, "pace:dplm", natom, maxneigh, (lmax + 1) * (lmax + 1));
-    memoryKK->realloc_kokkos(ylm, "pace:ylm", natom, maxneigh, (lmax + 1) * (lmax + 1));
-    memoryKK->realloc_kokkos(dylm, "pace:dylm", natom, maxneigh, (lmax + 1) * (lmax + 1));
+    MemKK::realloc_kokkos(plm, "pace:plm", natom, maxneigh, (lmax + 1) * (lmax + 1));
+    MemKK::realloc_kokkos(dplm, "pace:dplm", natom, maxneigh, (lmax + 1) * (lmax + 1));
+    MemKK::realloc_kokkos(ylm, "pace:ylm", natom, maxneigh, (lmax + 1) * (lmax + 1));
+    MemKK::realloc_kokkos(dylm, "pace:dylm", natom, maxneigh, (lmax + 1) * (lmax + 1));
 
     // short neigh list
-    memoryKK->realloc_kokkos(d_ncount, "pace:ncount", natom);
-    memoryKK->realloc_kokkos(d_mu, "pace:mu", natom, maxneigh);
-    memoryKK->realloc_kokkos(d_rhats, "pace:rhats", natom, maxneigh);
-    memoryKK->realloc_kokkos(d_rnorms, "pace:rnorms", natom, maxneigh);
-    memoryKK->realloc_kokkos(d_nearest, "pace:nearest", natom, maxneigh);
+    MemKK::realloc_kokkos(d_ncount, "pace:ncount", natom);
+    MemKK::realloc_kokkos(d_mu, "pace:mu", natom, maxneigh);
+    MemKK::realloc_kokkos(d_rhats, "pace:rhats", natom, maxneigh);
+    MemKK::realloc_kokkos(d_rnorms, "pace:rnorms", natom, maxneigh);
+    MemKK::realloc_kokkos(d_nearest, "pace:nearest", natom, maxneigh);
 
-    memoryKK->realloc_kokkos(f_ij, "pace:f_ij", natom, maxneigh);
+    MemKK::realloc_kokkos(f_ij, "pace:f_ij", natom, maxneigh);
   }
 }
 
@@ -163,11 +163,11 @@ void PairPACEKokkos<DeviceType>::copy_pertype()
 {
   auto basis_set = aceimpl->basis_set;
 
-  memoryKK->realloc_kokkos(d_rho_core_cutoff, "pace:rho_core_cutoff", nelements);
-  memoryKK->realloc_kokkos(d_drho_core_cutoff, "pace:drho_core_cutoff", nelements);
-  memoryKK->realloc_kokkos(d_E0vals, "pace:E0vals", nelements);
-  memoryKK->realloc_kokkos(d_ndensity, "pace:ndensity", nelements);
-  memoryKK->realloc_kokkos(d_npoti, "pace:npoti", nelements);
+  MemKK::realloc_kokkos(d_rho_core_cutoff, "pace:rho_core_cutoff", nelements);
+  MemKK::realloc_kokkos(d_drho_core_cutoff, "pace:drho_core_cutoff", nelements);
+  MemKK::realloc_kokkos(d_E0vals, "pace:E0vals", nelements);
+  MemKK::realloc_kokkos(d_ndensity, "pace:ndensity", nelements);
+  MemKK::realloc_kokkos(d_npoti, "pace:npoti", nelements);
 
   auto h_rho_core_cutoff = Kokkos::create_mirror_view(d_rho_core_cutoff);
   auto h_drho_core_cutoff = Kokkos::create_mirror_view(d_drho_core_cutoff);
@@ -196,8 +196,8 @@ void PairPACEKokkos<DeviceType>::copy_pertype()
   Kokkos::deep_copy(d_ndensity, h_ndensity);
   Kokkos::deep_copy(d_npoti, h_npoti);
 
-  memoryKK->realloc_kokkos(d_wpre, "pace:wpre", nelements, basis_set->ndensitymax);
-  memoryKK->realloc_kokkos(d_mexp, "pace:mexp", nelements, basis_set->ndensitymax);
+  MemKK::realloc_kokkos(d_wpre, "pace:wpre", nelements, basis_set->ndensitymax);
+  MemKK::realloc_kokkos(d_mexp, "pace:mexp", nelements, basis_set->ndensitymax);
 
   auto h_wpre = Kokkos::create_mirror_view(d_wpre);
   auto h_mexp = Kokkos::create_mirror_view(d_mexp);
@@ -266,7 +266,7 @@ void PairPACEKokkos<DeviceType>::copy_tilde()
   idx_rho_max = 0;
   int total_basis_size_max = 0;
 
-  memoryKK->realloc_kokkos(d_idx_rho_count, "pace:idx_rho_count", nelements);
+  MemKK::realloc_kokkos(d_idx_rho_count, "pace:idx_rho_count", nelements);
   auto h_idx_rho_count = Kokkos::create_mirror_view(d_idx_rho_count);
 
   for (int n = 0; n < nelements; n++) {
@@ -295,14 +295,14 @@ void PairPACEKokkos<DeviceType>::copy_tilde()
 
   Kokkos::deep_copy(d_idx_rho_count, h_idx_rho_count);
 
-  memoryKK->realloc_kokkos(d_rank, "pace:rank", nelements, total_basis_size_max);
-  memoryKK->realloc_kokkos(d_num_ms_combs, "pace:num_ms_combs", nelements, total_basis_size_max);
-  memoryKK->realloc_kokkos(d_offsets, "pace:offsets", nelements, idx_rho_max);
-  memoryKK->realloc_kokkos(d_mus, "pace:mus", nelements, total_basis_size_max, basis_set->rankmax);
-  memoryKK->realloc_kokkos(d_ns, "pace:ns", nelements, total_basis_size_max, basis_set->rankmax);
-  memoryKK->realloc_kokkos(d_ls, "pace:ls", nelements, total_basis_size_max, basis_set->rankmax);
-  memoryKK->realloc_kokkos(d_ms_combs, "pace:ms_combs", nelements, idx_rho_max, basis_set->rankmax);
-  memoryKK->realloc_kokkos(d_ctildes, "pace:ctildes", nelements, idx_rho_max, basis_set->ndensitymax);
+  MemKK::realloc_kokkos(d_rank, "pace:rank", nelements, total_basis_size_max);
+  MemKK::realloc_kokkos(d_num_ms_combs, "pace:num_ms_combs", nelements, total_basis_size_max);
+  MemKK::realloc_kokkos(d_offsets, "pace:offsets", nelements, idx_rho_max);
+  MemKK::realloc_kokkos(d_mus, "pace:mus", nelements, total_basis_size_max, basis_set->rankmax);
+  MemKK::realloc_kokkos(d_ns, "pace:ns", nelements, total_basis_size_max, basis_set->rankmax);
+  MemKK::realloc_kokkos(d_ls, "pace:ls", nelements, total_basis_size_max, basis_set->rankmax);
+  MemKK::realloc_kokkos(d_ms_combs, "pace:ms_combs", nelements, idx_rho_max, basis_set->rankmax);
+  MemKK::realloc_kokkos(d_ctildes, "pace:ctildes", nelements, idx_rho_max, basis_set->ndensitymax);
 
   auto h_rank = Kokkos::create_mirror_view(d_rank);
   auto h_num_ms_combs = Kokkos::create_mirror_view(d_num_ms_combs);
@@ -418,10 +418,10 @@ void PairPACEKokkos<DeviceType>::init_style()
 
   // spherical harmonics
 
-  memoryKK->realloc_kokkos(alm, "pace:alm", (lmax + 1) * (lmax + 1));
-  memoryKK->realloc_kokkos(blm, "pace:blm", (lmax + 1) * (lmax + 1));
-  memoryKK->realloc_kokkos(cl, "pace:cl", lmax + 1);
-  memoryKK->realloc_kokkos(dl, "pace:dl", lmax + 1);
+  MemKK::realloc_kokkos(alm, "pace:alm", (lmax + 1) * (lmax + 1));
+  MemKK::realloc_kokkos(blm, "pace:blm", (lmax + 1) * (lmax + 1));
+  MemKK::realloc_kokkos(cl, "pace:cl", lmax + 1);
+  MemKK::realloc_kokkos(dl, "pace:dl", lmax + 1);
 
   pre_compute_harmonics(lmax);
   copy_pertype();
@@ -474,12 +474,12 @@ void PairPACEKokkos<DeviceType>::allocate()
   PairPACE::allocate();
 
   int n = atom->ntypes + 1;
-  memoryKK->realloc_kokkos(d_map, "pace:map", n);
+  MemKK::realloc_kokkos(d_map, "pace:map", n);
 
-  memoryKK->realloc_kokkos(k_cutsq, "pace:cutsq", n, n);
+  MemKK::realloc_kokkos(k_cutsq, "pace:cutsq", n, n);
   d_cutsq = k_cutsq.template view<DeviceType>();
 
-  memoryKK->realloc_kokkos(k_scale, "pace:scale", n, n);
+  MemKK::realloc_kokkos(k_scale, "pace:scale", n, n);
   d_scale = k_scale.template view<DeviceType>();
 }
 
@@ -1651,56 +1651,56 @@ double PairPACEKokkos<DeviceType>::memory_usage()
 {
   double bytes = 0;
 
-  bytes += memoryKK->memory_usage(A);
-  bytes += memoryKK->memory_usage(A_rank1);
-  bytes += memoryKK->memory_usage(A_list);
-  bytes += memoryKK->memory_usage(A_forward_prod);
-  bytes += memoryKK->memory_usage(e_atom);
-  bytes += memoryKK->memory_usage(rhos);
-  bytes += memoryKK->memory_usage(dF_drho);
-  bytes += memoryKK->memory_usage(weights);
-  bytes += memoryKK->memory_usage(weights_rank1);
-  bytes += memoryKK->memory_usage(rho_core);
-  bytes += memoryKK->memory_usage(dF_drho_core);
-  bytes += memoryKK->memory_usage(dB_flatten);
-  bytes += memoryKK->memory_usage(fr);
-  bytes += memoryKK->memory_usage(dfr);
-  bytes += memoryKK->memory_usage(gr);
-  bytes += memoryKK->memory_usage(dgr);
-  bytes += memoryKK->memory_usage(d_values);
-  bytes += memoryKK->memory_usage(d_derivatives);
-  bytes += memoryKK->memory_usage(cr);
-  bytes += memoryKK->memory_usage(dcr);
-  bytes += memoryKK->memory_usage(plm);
-  bytes += memoryKK->memory_usage(dplm);
-  bytes += memoryKK->memory_usage(ylm);
-  bytes += memoryKK->memory_usage(dylm);
-  bytes += memoryKK->memory_usage(d_ncount);
-  bytes += memoryKK->memory_usage(d_mu);
-  bytes += memoryKK->memory_usage(d_rhats);
-  bytes += memoryKK->memory_usage(d_rnorms);
-  bytes += memoryKK->memory_usage(d_nearest);
-  bytes += memoryKK->memory_usage(f_ij);
-  bytes += memoryKK->memory_usage(d_rho_core_cutoff);
-  bytes += memoryKK->memory_usage(d_drho_core_cutoff);
-  bytes += memoryKK->memory_usage(d_E0vals);
-  bytes += memoryKK->memory_usage(d_ndensity);
-  bytes += memoryKK->memory_usage(d_npoti);
-  bytes += memoryKK->memory_usage(d_wpre);
-  bytes += memoryKK->memory_usage(d_mexp);
-  bytes += memoryKK->memory_usage(d_idx_rho_count);
-  bytes += memoryKK->memory_usage(d_rank);
-  bytes += memoryKK->memory_usage(d_num_ms_combs);
-  bytes += memoryKK->memory_usage(d_offsets);
-  bytes += memoryKK->memory_usage(d_mus);
-  bytes += memoryKK->memory_usage(d_ns);
-  bytes += memoryKK->memory_usage(d_ls);
-  bytes += memoryKK->memory_usage(d_ms_combs);
-  bytes += memoryKK->memory_usage(d_ctildes);
-  bytes += memoryKK->memory_usage(alm);
-  bytes += memoryKK->memory_usage(blm);
-  bytes += memoryKK->memory_usage(cl);
-  bytes += memoryKK->memory_usage(dl);
+  bytes += MemKK::memory_usage(A);
+  bytes += MemKK::memory_usage(A_rank1);
+  bytes += MemKK::memory_usage(A_list);
+  bytes += MemKK::memory_usage(A_forward_prod);
+  bytes += MemKK::memory_usage(e_atom);
+  bytes += MemKK::memory_usage(rhos);
+  bytes += MemKK::memory_usage(dF_drho);
+  bytes += MemKK::memory_usage(weights);
+  bytes += MemKK::memory_usage(weights_rank1);
+  bytes += MemKK::memory_usage(rho_core);
+  bytes += MemKK::memory_usage(dF_drho_core);
+  bytes += MemKK::memory_usage(dB_flatten);
+  bytes += MemKK::memory_usage(fr);
+  bytes += MemKK::memory_usage(dfr);
+  bytes += MemKK::memory_usage(gr);
+  bytes += MemKK::memory_usage(dgr);
+  bytes += MemKK::memory_usage(d_values);
+  bytes += MemKK::memory_usage(d_derivatives);
+  bytes += MemKK::memory_usage(cr);
+  bytes += MemKK::memory_usage(dcr);
+  bytes += MemKK::memory_usage(plm);
+  bytes += MemKK::memory_usage(dplm);
+  bytes += MemKK::memory_usage(ylm);
+  bytes += MemKK::memory_usage(dylm);
+  bytes += MemKK::memory_usage(d_ncount);
+  bytes += MemKK::memory_usage(d_mu);
+  bytes += MemKK::memory_usage(d_rhats);
+  bytes += MemKK::memory_usage(d_rnorms);
+  bytes += MemKK::memory_usage(d_nearest);
+  bytes += MemKK::memory_usage(f_ij);
+  bytes += MemKK::memory_usage(d_rho_core_cutoff);
+  bytes += MemKK::memory_usage(d_drho_core_cutoff);
+  bytes += MemKK::memory_usage(d_E0vals);
+  bytes += MemKK::memory_usage(d_ndensity);
+  bytes += MemKK::memory_usage(d_npoti);
+  bytes += MemKK::memory_usage(d_wpre);
+  bytes += MemKK::memory_usage(d_mexp);
+  bytes += MemKK::memory_usage(d_idx_rho_count);
+  bytes += MemKK::memory_usage(d_rank);
+  bytes += MemKK::memory_usage(d_num_ms_combs);
+  bytes += MemKK::memory_usage(d_offsets);
+  bytes += MemKK::memory_usage(d_mus);
+  bytes += MemKK::memory_usage(d_ns);
+  bytes += MemKK::memory_usage(d_ls);
+  bytes += MemKK::memory_usage(d_ms_combs);
+  bytes += MemKK::memory_usage(d_ctildes);
+  bytes += MemKK::memory_usage(alm);
+  bytes += MemKK::memory_usage(blm);
+  bytes += MemKK::memory_usage(cl);
+  bytes += MemKK::memory_usage(dl);
 
   if (k_splines_gk.h_view.data()) {
     for (int i = 0; i < nelements; i++) {
diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index 192300d642..7f905c069f 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -36,6 +36,7 @@
 #include "kokkos.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "memory_kokkos.h"
 #include "neigh_request.h"
 #include "neighbor.h"
 
@@ -78,8 +79,8 @@ PairReaxFFKokkos<DeviceType>::PairReaxFFKokkos(LAMMPS *lmp) : PairReaxFF(lmp)
   k_error_flag = DAT::tdual_int_scalar("pair:error_flag");
   k_nbuf_local = DAT::tdual_int_scalar("pair:nbuf_local");
 
-  d_torsion_pack = t_reax_int4_2d("reaxff:torsion_pack",1,2);
-  d_angular_pack = t_reax_int4_2d("reaxff:angular_pack",1,2);
+  MemKK::realloc_kokkos(d_torsion_pack,"reaxff:torsion_pack",1,2);
+  MemKK::realloc_kokkos(d_angular_pack,"reaxff:angular_pack",1,2);
 
   k_count_angular_torsion = DAT::tdual_int_1d("PairReaxFF::count_angular_torsion",2);
   d_count_angular_torsion = k_count_angular_torsion.template view<DeviceType>();
@@ -959,9 +960,9 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   count_torsion = h_count_angular_torsion(1);
 
   if (count_angular > (int)d_angular_pack.extent(0))
-    d_angular_pack = t_reax_int4_2d("reaxff:angular_pack",(int)(count_angular * 1.1),2);
+    MemKK::realloc_kokkos(d_angular_pack,"reaxff:angular_pack",(int)(count_angular * 1.1),2);
   if (count_torsion > (int)d_torsion_pack.extent(0))
-    d_torsion_pack = t_reax_int4_2d("reaxff:torsion_pack",(int)(count_torsion * 1.1),2);
+    MemKK::realloc_kokkos(d_torsion_pack,"reaxff:torsion_pack",(int)(count_torsion * 1.1),2);
 
   // need to zero to re-count
   h_count_angular_torsion(0) = 0;
@@ -1512,131 +1513,63 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTabulatedLJCoulo
 template<class DeviceType>
 void PairReaxFFKokkos<DeviceType>::allocate_array()
 {
-  // deallocate first to reduce memory overhead
-
-  deallocate_array();
-
   if (cut_hbsq > 0.0) {
-    d_hb_first = typename AT::t_int_1d("reaxff/kk:hb_first",nmax);
-    d_hb_num = typename AT::t_int_1d("reaxff/kk:hb_num",nmax);
-    d_hb_list = typename AT::t_int_1d("reaxff/kk:hb_list",nmax*maxhb);
+    MemKK::realloc_kokkos(d_hb_first,"reaxff/kk:hb_first",nmax);
+    MemKK::realloc_kokkos(d_hb_num,"reaxff/kk:hb_num",nmax);
+    MemKK::realloc_kokkos(d_hb_list,"reaxff/kk:hb_list",nmax*maxhb);
   }
-  d_bo_first = typename AT::t_int_1d("reaxff/kk:bo_first",nmax);
-  d_bo_num = typename AT::t_int_1d("reaxff/kk:bo_num",nmax);
-  d_bo_list = typename AT::t_int_1d("reaxff/kk:bo_list",nmax*maxbo);
+  MemKK::realloc_kokkos(d_bo_first,"reaxff/kk:bo_first",nmax);
+  MemKK::realloc_kokkos(d_bo_num,"reaxff/kk:bo_num",nmax);
+  MemKK::realloc_kokkos(d_bo_list,"reaxff/kk:bo_list",nmax*maxbo);
 
-  d_BO = typename AT::t_ffloat_2d_dl("reaxff/kk:BO",nmax,maxbo);
-  d_BO_s = typename AT::t_ffloat_2d_dl("reaxff/kk:BO",nmax,maxbo);
-  d_BO_pi = typename AT::t_ffloat_2d_dl("reaxff/kk:BO_pi",nmax,maxbo);
-  d_BO_pi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:BO_pi2",nmax,maxbo);
+  MemKK::realloc_kokkos(d_BO,"reaxff/kk:BO",nmax,maxbo);
+  MemKK::realloc_kokkos(d_BO_s,"reaxff/kk:BO",nmax,maxbo);
+  MemKK::realloc_kokkos(d_BO_pi,"reaxff/kk:BO_pi",nmax,maxbo);
+  MemKK::realloc_kokkos(d_BO_pi2,"reaxff/kk:BO_pi2",nmax,maxbo);
 
-  d_dln_BOp_pi = typename AT::t_ffloat_2d_dl("reaxff/kk:d_dln_BOp_pi",nmax,maxbo);
-  d_dln_BOp_pi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:d_dln_BOp_pi2",nmax,maxbo);
+  MemKK::realloc_kokkos(d_dln_BOp_pi,"reaxff/kk:d_dln_BOp_pi",nmax,maxbo);
+  MemKK::realloc_kokkos(d_dln_BOp_pi2,"reaxff/kk:d_dln_BOp_pi2",nmax,maxbo);
 
-  d_C1dbo = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C1dbo",nmax,maxbo);
-  d_C2dbo = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C2dbo",nmax,maxbo);
-  d_C3dbo = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C3dbo",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C1dbo,"reaxff/kk:d_C1dbo",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C2dbo,"reaxff/kk:d_C2dbo",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C3dbo,"reaxff/kk:d_C3dbo",nmax,maxbo);
 
-  d_C1dbopi = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C1dbopi",nmax,maxbo);
-  d_C2dbopi = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C2dbopi",nmax,maxbo);
-  d_C3dbopi = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C3dbopi",nmax,maxbo);
-  d_C4dbopi = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C4dbopi",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C1dbopi,"reaxff/kk:d_C1dbopi",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C2dbopi,"reaxff/kk:d_C2dbopi",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C3dbopi,"reaxff/kk:d_C3dbopi",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C4dbopi,"reaxff/kk:d_C4dbopi",nmax,maxbo);
 
-  d_C1dbopi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C1dbopi2",nmax,maxbo);
-  d_C2dbopi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C2dbopi2",nmax,maxbo);
-  d_C3dbopi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C3dbopi2",nmax,maxbo);
-  d_C4dbopi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C4dbopi2",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C1dbopi2,"reaxff/kk:d_C1dbopi2",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C2dbopi2,"reaxff/kk:d_C2dbopi2",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C3dbopi2,"reaxff/kk:d_C3dbopi2",nmax,maxbo);
+  MemKK::realloc_kokkos(d_C4dbopi2,"reaxff/kk:d_C4dbopi2",nmax,maxbo);
 
-  d_dBOp = typename AT::t_ffloat_2d_dl("reaxff/kk:dBOp",nmax,maxbo);
+  MemKK::realloc_kokkos(d_dBOp,"reaxff/kk:dBOp",nmax,maxbo);
 
-  d_dDeltap_self = typename AT::t_ffloat_2d_dl("reaxff/kk:dDeltap_self",nmax,3);
-  d_Deltap_boc = typename AT::t_ffloat_1d("reaxff/kk:Deltap_boc",nmax);
-  d_Deltap = typename AT::t_ffloat_1d("reaxff/kk:Deltap",nmax);
-  d_total_bo = typename AT::t_ffloat_1d("reaxff/kk:total_bo",nmax);
+  MemKK::realloc_kokkos(d_dDeltap_self,"reaxff/kk:dDeltap_self",nmax,3);
+  MemKK::realloc_kokkos(d_Deltap_boc,"reaxff/kk:Deltap_boc",nmax);
+  MemKK::realloc_kokkos(d_Deltap,"reaxff/kk:Deltap",nmax);
+  MemKK::realloc_kokkos(d_total_bo,"reaxff/kk:total_bo",nmax);
 
-  d_Cdbo = typename AT::t_ffloat_2d_dl("reaxff/kk:Cdbo",nmax,3*maxbo);
-  d_Cdbopi = typename AT::t_ffloat_2d_dl("reaxff/kk:Cdbopi",nmax,3*maxbo);
-  d_Cdbopi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:Cdbopi2",nmax,3*maxbo);
+  MemKK::realloc_kokkos(d_Cdbo,"reaxff/kk:Cdbo",nmax,3*maxbo);
+  MemKK::realloc_kokkos(d_Cdbopi,"reaxff/kk:Cdbopi",nmax,3*maxbo);
+  MemKK::realloc_kokkos(d_Cdbopi2,"reaxff/kk:Cdbopi2",nmax,3*maxbo);
 
-  d_Delta = typename AT::t_ffloat_1d("reaxff/kk:Delta",nmax);
-  d_Delta_boc = typename AT::t_ffloat_1d("reaxff/kk:Delta_boc",nmax);
-  d_dDelta_lp = typename AT::t_ffloat_1d("reaxff/kk:dDelta_lp",nmax);
-  d_Delta_lp = typename AT::t_ffloat_1d("reaxff/kk:Delta_lp",nmax);
-  d_Delta_lp_temp = typename AT::t_ffloat_1d("reaxff/kk:Delta_lp_temp",nmax);
-  d_CdDelta = typename AT::t_ffloat_1d("reaxff/kk:CdDelta",nmax);
-  d_sum_ovun = typename AT::t_ffloat_2d_dl("reaxff/kk:sum_ovun",nmax,3);
+  MemKK::realloc_kokkos(d_Delta,"reaxff/kk:Delta",nmax);
+  MemKK::realloc_kokkos(d_Delta_boc,"reaxff/kk:Delta_boc",nmax);
+  MemKK::realloc_kokkos(d_dDelta_lp,"reaxff/kk:dDelta_lp",nmax);
+  MemKK::realloc_kokkos(d_Delta_lp,"reaxff/kk:Delta_lp",nmax);
+  MemKK::realloc_kokkos(d_Delta_lp_temp,"reaxff/kk:Delta_lp_temp",nmax);
+  MemKK::realloc_kokkos(d_CdDelta,"reaxff/kk:CdDelta",nmax);
+  MemKK::realloc_kokkos(d_sum_ovun,"reaxff/kk:sum_ovun",nmax,3);
 
   // FixReaxFFBonds
-  d_abo = typename AT::t_ffloat_2d("reaxff/kk:abo",nmax,maxbo);
-  d_neighid = typename AT::t_tagint_2d("reaxff/kk:neighid",nmax,maxbo);
-  d_numneigh_bonds = typename AT::t_int_1d("reaxff/kk:numneigh_bonds",nmax);
+  MemKK::realloc_kokkos(d_abo,"reaxff/kk:abo",nmax,maxbo);
+  MemKK::realloc_kokkos(d_neighid,"reaxff/kk:neighid",nmax,maxbo);
+  MemKK::realloc_kokkos(d_numneigh_bonds,"reaxff/kk:numneigh_bonds",nmax);
 
   // ComputeAngular intermediates
-  d_angular_intermediates = typename AT::t_ffloat_2d("reaxff/kk:angular_intermediates",nmax,4);
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairReaxFFKokkos<DeviceType>::deallocate_array()
-{
-  if (cut_hbsq > 0.0) {
-    d_hb_first = typename AT::t_int_1d();
-    d_hb_num = typename AT::t_int_1d();
-    d_hb_list = typename AT::t_int_1d();
-  }
-  d_bo_first = typename AT::t_int_1d();
-  d_bo_num = typename AT::t_int_1d();
-  d_bo_list = typename AT::t_int_1d();
-
-  d_BO = typename AT::t_ffloat_2d_dl();
-  d_BO_s = typename AT::t_ffloat_2d_dl();
-  d_BO_pi = typename AT::t_ffloat_2d_dl();
-  d_BO_pi2 = typename AT::t_ffloat_2d_dl();
-
-  d_dln_BOp_pi = typename AT::t_ffloat_2d_dl();
-  d_dln_BOp_pi2 = typename AT::t_ffloat_2d_dl();
-
-  d_C1dbo = typename AT::t_ffloat_2d_dl();
-  d_C2dbo = typename AT::t_ffloat_2d_dl();
-  d_C3dbo = typename AT::t_ffloat_2d_dl();
-
-  d_C1dbopi = typename AT::t_ffloat_2d_dl();
-  d_C2dbopi = typename AT::t_ffloat_2d_dl();
-  d_C3dbopi = typename AT::t_ffloat_2d_dl();
-  d_C4dbopi = typename AT::t_ffloat_2d_dl();
-
-  d_C1dbopi2 = typename AT::t_ffloat_2d_dl();
-  d_C2dbopi2 = typename AT::t_ffloat_2d_dl();
-  d_C3dbopi2 = typename AT::t_ffloat_2d_dl();
-  d_C4dbopi2 = typename AT::t_ffloat_2d_dl();
-
-  d_dBOp = typename AT::t_ffloat_2d_dl();
-
-  d_dDeltap_self = typename AT::t_ffloat_2d_dl();
-  d_Deltap_boc = typename AT::t_ffloat_1d();
-  d_Deltap = typename AT::t_ffloat_1d();
-  d_total_bo = typename AT::t_ffloat_1d();
-
-  d_Cdbo = typename AT::t_ffloat_2d_dl();
-  d_Cdbopi = typename AT::t_ffloat_2d_dl();
-  d_Cdbopi2 = typename AT::t_ffloat_2d_dl();
-
-  d_Delta = typename AT::t_ffloat_1d();
-  d_Delta_boc = typename AT::t_ffloat_1d();
-  d_dDelta_lp = typename AT::t_ffloat_1d();
-  d_Delta_lp = typename AT::t_ffloat_1d();
-  d_Delta_lp_temp = typename AT::t_ffloat_1d();
-  d_CdDelta = typename AT::t_ffloat_1d();
-  d_sum_ovun = typename AT::t_ffloat_2d_dl();
-
-  // FixReaxFFBonds
-  d_abo = typename AT::t_ffloat_2d();
-  d_neighid = typename AT::t_tagint_2d();
-  d_numneigh_bonds = typename AT::t_int_1d();
-
-  // ComputeAngular intermediates
-  d_angular_intermediates = typename AT::t_ffloat_2d();
+  MemKK::realloc_kokkos(d_angular_intermediates,"reaxff/kk:angular_intermediates",nmax,4);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h
index 64d9ced875..434f3c63fa 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.h
+++ b/src/KOKKOS/pair_reaxff_kokkos.h
@@ -384,7 +384,6 @@ class PairReaxFFKokkos : public PairReaxFF {
  protected:
   void allocate();
   void allocate_array();
-  void deallocate_array();
   void setup();
   void init_md();
   int Init_Lookup_Tables();
diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 2cd0003478..2937359822 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -238,44 +238,14 @@ class PairSNAPKokkos : public PairSNAP {
   typename AT::t_efloat_1d d_eatom;
   typename AT::t_virial_array d_vatom;
 
-  typedef Kokkos::View<F_FLOAT**> t_bvec;
-  t_bvec bvec;
-  typedef Kokkos::View<F_FLOAT***> t_dbvec;
-  t_dbvec dbvec;
   SNAKokkos<DeviceType, real_type, vector_length> snaKK;
 
   int inum,max_neighs,chunk_size,chunk_offset;
-  int host_flag;
+  int host_flag,neighflag;
 
   int eflag,vflag;
 
   void allocate() override;
-  //void read_files(char *, char *);
-  /*template<class DeviceType>
-  inline int equal(double* x,double* y);
-  template<class DeviceType>
-  inline double dist2(double* x,double* y);
-  double extra_cutoff();
-  void load_balance();
-  void set_sna_to_shared(int snaid,int i);
-  void build_per_atom_arrays();*/
-
-  int neighflag;
-
-  Kokkos::View<T_INT*, DeviceType> ilistmast;
-  Kokkos::View<T_INT*, DeviceType> ghostilist;
-  Kokkos::View<T_INT*, DeviceType> ghostnumneigh;
-  Kokkos::View<T_INT*, DeviceType> ghostneighs;
-  Kokkos::View<T_INT*, DeviceType> ghostfirstneigh;
-
-  Kokkos::View<T_INT**, Kokkos::LayoutRight, DeviceType> i_pairs;
-  Kokkos::View<T_INT***, Kokkos::LayoutRight, DeviceType> i_rij;
-  Kokkos::View<T_INT**, Kokkos::LayoutRight, DeviceType> i_inside;
-  Kokkos::View<F_FLOAT**, Kokkos::LayoutRight, DeviceType> i_wj;
-  Kokkos::View<F_FLOAT***, Kokkos::LayoutRight, DeviceType>i_rcutij;
-  Kokkos::View<T_INT*, DeviceType> i_ninside;
-  Kokkos::View<F_FLOAT****, Kokkos::LayoutRight, DeviceType> i_uarraytot_r, i_uarraytot_i;
-  Kokkos::View<F_FLOAT******, Kokkos::LayoutRight, DeviceType> i_zarray_r, i_zarray_i;
 
   Kokkos::View<real_type*, DeviceType> d_radelem;              // element radii
   Kokkos::View<real_type*, DeviceType> d_wjelem;               // elements weights
@@ -286,7 +256,6 @@ class PairSNAPKokkos : public PairSNAP {
   Kokkos::View<T_INT*, DeviceType> d_ninside;                // ninside for all atoms in list
   Kokkos::View<real_type**, DeviceType> d_beta;                // betas for all atoms in list
   Kokkos::View<real_type***, Kokkos::LayoutLeft, DeviceType> d_beta_pack;          // betas for all atoms in list, GPU
-  Kokkos::View<real_type**, DeviceType> d_bispectrum;          // bispectrum components for all atoms in list
 
   typedef Kokkos::DualView<F_FLOAT**, DeviceType> tdual_fparams;
   tdual_fparams k_cutsq;
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index c2657f8534..0656a1f9ee 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -206,10 +206,10 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in,
 
   if (beta_max < inum) {
     beta_max = inum;
-    d_beta = Kokkos::View<real_type**, DeviceType>("PairSNAPKokkos:beta",ncoeff,inum);
+    MemKK::realloc_kokkos(d_beta,"PairSNAPKokkos:beta",ncoeff,inum);
     if (!host_flag)
-      d_beta_pack = Kokkos::View<real_type***, Kokkos::LayoutLeft, DeviceType>("PairSNAPKokkos:beta_pack",vector_length,ncoeff,(inum + vector_length - 1) / vector_length);
-    d_ninside = Kokkos::View<int*, DeviceType>("PairSNAPKokkos:ninside",inum);
+      MemKK::realloc_kokkos(d_beta_pack,"PairSNAPKokkos:beta_pack",vector_length,ncoeff,(inum + vector_length - 1) / vector_length);
+    MemKK::realloc_kokkos(d_ninside,"PairSNAPKokkos:ninside",inum);
   }
 
   chunk_size = MIN(chunksize,inum); // "chunksize" variable is set by user
@@ -545,7 +545,7 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::allocate()
   PairSNAP::allocate();
 
   int n = atom->ntypes;
-  d_map = Kokkos::View<T_INT*, DeviceType>("PairSNAPKokkos::map",n+1);
+  MemKK::realloc_kokkos(d_map,"PairSNAPKokkos::map",n+1);
 }
 
 
@@ -574,11 +574,11 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::coeff(int narg, char
 
   // Set up element lists
 
-  d_radelem = Kokkos::View<real_type*, DeviceType>("pair:radelem",nelements);
-  d_wjelem = Kokkos::View<real_type*, DeviceType>("pair:wjelem",nelements);
-  d_coeffelem = Kokkos::View<real_type**, Kokkos::LayoutRight, DeviceType>("pair:coeffelem",nelements,ncoeffall);
-  d_sinnerelem = Kokkos::View<real_type*, DeviceType>("pair:sinnerelem",nelements);
-  d_dinnerelem = Kokkos::View<real_type*, DeviceType>("pair:dinnerelem",nelements);
+  MemKK::realloc_kokkos(d_radelem,"pair:radelem",nelements);
+  MemKK::realloc_kokkos(d_wjelem,"pair:wjelem",nelements);
+  MemKK::realloc_kokkos(d_coeffelem,"pair:coeffelem",nelements,ncoeffall);
+  MemKK::realloc_kokkos(d_sinnerelem,"pair:sinnerelem",nelements);
+  MemKK::realloc_kokkos(d_dinnerelem,"pair:dinnerelem",nelements);
 
   auto h_radelem = Kokkos::create_mirror_view(d_radelem);
   auto h_wjelem = Kokkos::create_mirror_view(d_wjelem);
@@ -1411,12 +1411,16 @@ template<class DeviceType, typename real_type, int vector_length>
 double PairSNAPKokkos<DeviceType, real_type, vector_length>::memory_usage()
 {
   double bytes = Pair::memory_usage();
-  int n = atom->ntypes+1;
-  bytes += n*n*sizeof(int);
-  bytes += n*n*sizeof(real_type);
-  bytes += (2*ncoeffall)*sizeof(real_type);
-  bytes += (ncoeff*3)*sizeof(real_type);
-  bytes += snaKK.memory_usage();
+  bytes += MemKK::memory_usage(d_beta);
+  if (!host_flag)
+    bytes += MemKK::memory_usage(d_beta_pack);
+  bytes += MemKK::memory_usage(d_ninside);
+  bytes += MemKK::memory_usage(d_map);
+  bytes += MemKK::memory_usage(d_radelem);
+  bytes += MemKK::memory_usage(d_wjelem);
+  bytes += MemKK::memory_usage(d_coeffelem);
+  bytes += MemKK::memory_usage(d_sinnerelem);
+  bytes += MemKK::memory_usage(d_dinnerelem);
   return bytes;
 }
 
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 77130b9781..8d81a4a65b 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -17,6 +17,7 @@
 ------------------------------------------------------------------------- */
 
 #include "sna_kokkos.h"
+#include "memory_kokkos.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
@@ -62,12 +63,12 @@ SNAKokkos<DeviceType, real_type, vector_length>::SNAKokkos(real_type rfac0_in,
   build_indexlist();
 
   int jdimpq = twojmax + 2;
-  rootpqarray = t_sna_2d("SNAKokkos::rootpqarray",jdimpq,jdimpq);
+  MemKK::realloc_kokkos(rootpqarray,"SNAKokkos::rootpqarray",jdimpq,jdimpq);
 
-  cglist = t_sna_1d("SNAKokkos::cglist",idxcg_max);
+  MemKK::realloc_kokkos(cglist,"SNAKokkos::cglist",idxcg_max);
 
   if (bzero_flag) {
-    bzero = Kokkos::View<real_type*, Kokkos::LayoutRight, DeviceType>("sna:bzero",twojmax+1);
+    MemKK::realloc_kokkos(bzero,"sna:bzero",twojmax+1);
     auto h_bzero = Kokkos::create_mirror_view(bzero);
 
     double www = wself*wself*wself;
@@ -95,7 +96,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
   // index list for cglist
 
   int jdim = twojmax + 1;
-  idxcg_block = Kokkos::View<int***, DeviceType>(Kokkos::NoInit("SNAKokkos::idxcg_block"),jdim,jdim,jdim);
+  MemKK::realloc_kokkos(idxcg_block,"SNAKokkos::idxcg_block",jdim,jdim,jdim);
   auto h_idxcg_block = Kokkos::create_mirror_view(idxcg_block);
 
   int idxcg_count = 0;
@@ -113,7 +114,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
   // index list for uarray
   // need to include both halves
 
-  idxu_block = Kokkos::View<int*, DeviceType>(Kokkos::NoInit("SNAKokkos::idxu_block"),jdim);
+  MemKK::realloc_kokkos(idxu_block,"SNAKokkos::idxu_block",jdim);
   auto h_idxu_block = Kokkos::create_mirror_view(idxu_block);
 
   int idxu_count = 0;
@@ -128,7 +129,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
   Kokkos::deep_copy(idxu_block,h_idxu_block);
 
   // index list for half uarray
-  idxu_half_block = Kokkos::View<int*, DeviceType>(Kokkos::NoInit("SNAKokkos::idxu_half_block"),jdim);
+  MemKK::realloc_kokkos(idxu_half_block,"SNAKokkos::idxu_half_block",jdim);
   auto h_idxu_half_block = Kokkos::create_mirror_view(idxu_half_block);
 
   int idxu_half_count = 0;
@@ -142,7 +143,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
   Kokkos::deep_copy(idxu_half_block, h_idxu_half_block);
 
   // mapping between full and half indexing, encoding flipping
-  idxu_full_half = Kokkos::View<FullHalfMapper*, DeviceType>(Kokkos::NoInit("SNAKokkos::idxu_full_half"),idxu_max);
+  MemKK::realloc_kokkos(idxu_full_half,"SNAKokkos::idxu_full_half",idxu_max);
   auto h_idxu_full_half = Kokkos::create_mirror_view(idxu_full_half);
 
   idxu_count = 0;
@@ -169,7 +170,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
   // index list for "cache" uarray
   // this is the GPU scratch memory requirements
   // applied the CPU structures
-  idxu_cache_block = Kokkos::View<int*, DeviceType>(Kokkos::NoInit("SNAKokkos::idxu_cache_block"),jdim);
+  MemKK::realloc_kokkos(idxu_cache_block,"SNAKokkos::idxu_cache_block",jdim);
   auto h_idxu_cache_block = Kokkos::create_mirror_view(idxu_cache_block);
 
   int idxu_cache_count = 0;
@@ -191,7 +192,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
         if (j >= j1) idxb_count++;
 
   idxb_max = idxb_count;
-  idxb = Kokkos::View<int*[3], DeviceType>(Kokkos::NoInit("SNAKokkos::idxb"),idxb_max);
+  MemKK::realloc_kokkos(idxb,"SNAKokkos::idxb",idxb_max);
   auto h_idxb = Kokkos::create_mirror_view(idxb);
 
   idxb_count = 0;
@@ -208,7 +209,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
 
   // reverse index list for beta and b
 
-  idxb_block = Kokkos::View<int***, DeviceType>(Kokkos::NoInit("SNAKokkos::idxb_block"),jdim,jdim,jdim);
+  MemKK::realloc_kokkos(idxb_block,"SNAKokkos::idxb_block",jdim,jdim,jdim);
   auto h_idxb_block = Kokkos::create_mirror_view(idxb_block);
 
   idxb_count = 0;
@@ -234,10 +235,10 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
             idxz_count++;
 
   idxz_max = idxz_count;
-  idxz = Kokkos::View<int*[10], DeviceType>(Kokkos::NoInit("SNAKokkos::idxz"),idxz_max);
+  MemKK::realloc_kokkos(idxz,"SNAKokkos::idxz",idxz_max);
   auto h_idxz = Kokkos::create_mirror_view(idxz);
 
-  idxz_block = Kokkos::View<int***, DeviceType>(Kokkos::NoInit("SNAKokkos::idxz_block"), jdim,jdim,jdim);
+  MemKK::realloc_kokkos(idxz_block,"SNAKokkos::idxz_block", jdim,jdim,jdim);
   auto h_idxz_block = Kokkos::create_mirror_view(idxz_block);
 
   idxz_count = 0;
@@ -294,59 +295,59 @@ void SNAKokkos<DeviceType, real_type, vector_length>::grow_rij(int newnatom, int
   natom = newnatom;
   nmax = newnmax;
 
-  rij = t_sna_3d(Kokkos::NoInit("sna:rij"),natom,nmax,3);
-  wj = t_sna_2d(Kokkos::NoInit("sna:wj"),natom,nmax);
-  rcutij = t_sna_2d(Kokkos::NoInit("sna:rcutij"),natom,nmax);
-  sinnerij = t_sna_2d(Kokkos::NoInit("sna:sinnerij"),natom,nmax);
-  dinnerij = t_sna_2d(Kokkos::NoInit("sna:dinnerij"),natom,nmax);
-  inside = t_sna_2i(Kokkos::NoInit("sna:inside"),natom,nmax);
-  element = t_sna_2i(Kokkos::NoInit("sna:element"),natom,nmax);
-  dedr = t_sna_3d(Kokkos::NoInit("sna:dedr"),natom,nmax,3);
+  MemKK::realloc_kokkos(rij,"sna:rij",natom,nmax,3);
+  MemKK::realloc_kokkos(wj,"sna:wj",natom,nmax);
+  MemKK::realloc_kokkos(rcutij,"sna:rcutij",natom,nmax);
+  MemKK::realloc_kokkos(sinnerij,"sna:sinnerij",natom,nmax);
+  MemKK::realloc_kokkos(dinnerij,"sna:dinnerij",natom,nmax);
+  MemKK::realloc_kokkos(inside,"sna:inside",natom,nmax);
+  MemKK::realloc_kokkos(element,"sna:element",natom,nmax);
+  MemKK::realloc_kokkos(dedr,"sna:dedr",natom,nmax,3);
 
 #ifdef LMP_KOKKOS_GPU
   if (!host_flag) {
     const int natom_div = (natom + vector_length - 1) / vector_length;
 
-    a_pack = t_sna_3c_ll(Kokkos::NoInit("sna:a_pack"),vector_length,nmax,natom_div);
-    b_pack = t_sna_3c_ll(Kokkos::NoInit("sna:b_pack"),vector_length,nmax,natom_div);
-    da_pack = t_sna_4c_ll(Kokkos::NoInit("sna:da_pack"),vector_length,nmax,natom_div,3);
-    db_pack = t_sna_4c_ll(Kokkos::NoInit("sna:db_pack"),vector_length,nmax,natom_div,3);
-    sfac_pack = t_sna_4d_ll(Kokkos::NoInit("sna:sfac_pack"),vector_length,nmax,natom_div,4);
-    ulisttot = t_sna_3c_ll(Kokkos::NoInit("sna:ulisttot"),1,1,1); // dummy allocation
-    ulisttot_full = t_sna_3c_ll(Kokkos::NoInit("sna:ulisttot"),1,1,1);
-    ulisttot_re_pack = t_sna_4d_ll(Kokkos::NoInit("sna:ulisttot_re_pack"),vector_length,idxu_half_max,nelements,natom_div);
-    ulisttot_im_pack = t_sna_4d_ll(Kokkos::NoInit("sna:ulisttot_im_pack"),vector_length,idxu_half_max,nelements,natom_div);
-    ulisttot_pack = t_sna_4c_ll(Kokkos::NoInit("sna:ulisttot_pack"),vector_length,idxu_max,nelements,natom_div);
-    ulist = t_sna_3c_ll(Kokkos::NoInit("sna:ulist"),1,1,1);
-    zlist = t_sna_3c_ll(Kokkos::NoInit("sna:zlist"),1,1,1);
-    zlist_pack = t_sna_4c_ll(Kokkos::NoInit("sna:zlist_pack"),vector_length,idxz_max,ndoubles,natom_div);
-    blist = t_sna_3d(Kokkos::NoInit("sna:blist"),natom,ntriples,idxb_max);
-    blist_pack = t_sna_4d_ll(Kokkos::NoInit("sna:blist_pack"),vector_length,idxb_max,ntriples,natom_div);
-    ylist = t_sna_3c_ll(Kokkos::NoInit("sna:ylist"),1,1,1);
-    ylist_pack_re = t_sna_4d_ll(Kokkos::NoInit("sna:ylist_pack_re"),vector_length,idxu_half_max,nelements,natom_div);
-    ylist_pack_im = t_sna_4d_ll(Kokkos::NoInit("sna:ylist_pack_im"),vector_length,idxu_half_max,nelements,natom_div);
-    dulist = t_sna_4c3_ll(Kokkos::NoInit("sna:dulist"),1,1,1);
+    MemKK::realloc_kokkos(a_pack,"sna:a_pack",vector_length,nmax,natom_div);
+    MemKK::realloc_kokkos(b_pack,"sna:b_pack",vector_length,nmax,natom_div);
+    MemKK::realloc_kokkos(da_pack,"sna:da_pack",vector_length,nmax,natom_div,3);
+    MemKK::realloc_kokkos(db_pack,"sna:db_pack",vector_length,nmax,natom_div,3);
+    MemKK::realloc_kokkos(sfac_pack,"sna:sfac_pack",vector_length,nmax,natom_div,4);
+    MemKK::realloc_kokkos(ulisttot,"sna:ulisttot",1,1,1); // dummy allocation
+    MemKK::realloc_kokkos(ulisttot_full,"sna:ulisttot",1,1,1);
+    MemKK::realloc_kokkos(ulisttot_re_pack,"sna:ulisttot_re_pack",vector_length,idxu_half_max,nelements,natom_div);
+    MemKK::realloc_kokkos(ulisttot_im_pack,"sna:ulisttot_im_pack",vector_length,idxu_half_max,nelements,natom_div);
+    MemKK::realloc_kokkos(ulisttot_pack,"sna:ulisttot_pack",vector_length,idxu_max,nelements,natom_div);
+    MemKK::realloc_kokkos(ulist,"sna:ulist",1,1,1);
+    MemKK::realloc_kokkos(zlist,"sna:zlist",1,1,1);
+    MemKK::realloc_kokkos(zlist_pack,"sna:zlist_pack",vector_length,idxz_max,ndoubles,natom_div);
+    MemKK::realloc_kokkos(blist,"sna:blist",natom,ntriples,idxb_max);
+    MemKK::realloc_kokkos(blist_pack,"sna:blist_pack",vector_length,idxb_max,ntriples,natom_div);
+    MemKK::realloc_kokkos(ylist,"sna:ylist",1,1,1);
+    MemKK::realloc_kokkos(ylist_pack_re,"sna:ylist_pack_re",vector_length,idxu_half_max,nelements,natom_div);
+    MemKK::realloc_kokkos(ylist_pack_im,"sna:ylist_pack_im",vector_length,idxu_half_max,nelements,natom_div);
+    MemKK::realloc_kokkos(dulist,"sna:dulist",1,1,1);
   } else {
 #endif
-    a_pack = t_sna_3c_ll(Kokkos::NoInit("sna:a_pack"),1,1,1);
-    b_pack = t_sna_3c_ll(Kokkos::NoInit("sna:b_pack"),1,1,1);
-    da_pack = t_sna_4c_ll(Kokkos::NoInit("sna:da_pack"),1,1,1,1);
-    db_pack = t_sna_4c_ll(Kokkos::NoInit("sna:db_pack"),1,1,1,1);
-    sfac_pack = t_sna_4d_ll(Kokkos::NoInit("sna:sfac_pack"),1,1,1,1);
-    ulisttot = t_sna_3c_ll(Kokkos::NoInit("sna:ulisttot"),idxu_half_max,nelements,natom);
-    ulisttot_full = t_sna_3c_ll(Kokkos::NoInit("sna:ulisttot_full"),idxu_max,nelements,natom);
-    ulisttot_re_pack = t_sna_4d_ll(Kokkos::NoInit("sna:ulisttot_re"),1,1,1,1);
-    ulisttot_im_pack = t_sna_4d_ll(Kokkos::NoInit("sna:ulisttot_im"),1,1,1,1);
-    ulisttot_pack = t_sna_4c_ll(Kokkos::NoInit("sna:ulisttot_pack"),1,1,1,1);
-    ulist = t_sna_3c_ll(Kokkos::NoInit("sna:ulist"),idxu_cache_max,natom,nmax);
-    zlist = t_sna_3c_ll(Kokkos::NoInit("sna:zlist"),idxz_max,ndoubles,natom);
-    zlist_pack = t_sna_4c_ll(Kokkos::NoInit("sna:zlist_pack"),1,1,1,1);
-    blist = t_sna_3d(Kokkos::NoInit("sna:blist"),natom,ntriples,idxb_max);
-    blist_pack = t_sna_4d_ll(Kokkos::NoInit("sna:blist_pack"),1,1,1,1);
-    ylist = t_sna_3c_ll(Kokkos::NoInit("sna:ylist"),idxu_half_max,nelements,natom);
-    ylist_pack_re = t_sna_4d_ll(Kokkos::NoInit("sna:ylist_pack_re"),1,1,1,1);
-    ylist_pack_im = t_sna_4d_ll(Kokkos::NoInit("sna:ylist_pack_im"),1,1,1,1);
-    dulist = t_sna_4c3_ll(Kokkos::NoInit("sna:dulist"),idxu_cache_max,natom,nmax);
+    MemKK::realloc_kokkos(a_pack,"sna:a_pack",1,1,1);
+    MemKK::realloc_kokkos(b_pack,"sna:b_pack",1,1,1);
+    MemKK::realloc_kokkos(da_pack,"sna:da_pack",1,1,1,1);
+    MemKK::realloc_kokkos(db_pack,"sna:db_pack",1,1,1,1);
+    MemKK::realloc_kokkos(sfac_pack,"sna:sfac_pack",1,1,1,1);
+    MemKK::realloc_kokkos(ulisttot,"sna:ulisttot",idxu_half_max,nelements,natom);
+    MemKK::realloc_kokkos(ulisttot_full,"sna:ulisttot_full",idxu_max,nelements,natom);
+    MemKK::realloc_kokkos(ulisttot_re_pack,"sna:ulisttot_re",1,1,1,1);
+    MemKK::realloc_kokkos(ulisttot_im_pack,"sna:ulisttot_im",1,1,1,1);
+    MemKK::realloc_kokkos(ulisttot_pack,"sna:ulisttot_pack",1,1,1,1);
+    MemKK::realloc_kokkos(ulist,"sna:ulist",idxu_cache_max,natom,nmax);
+    MemKK::realloc_kokkos(zlist,"sna:zlist",idxz_max,ndoubles,natom);
+    MemKK::realloc_kokkos(zlist_pack,"sna:zlist_pack",1,1,1,1);
+    MemKK::realloc_kokkos(blist,"sna:blist",natom,ntriples,idxb_max);
+    MemKK::realloc_kokkos(blist_pack,"sna:blist_pack",1,1,1,1);
+    MemKK::realloc_kokkos(ylist,"sna:ylist",idxu_half_max,nelements,natom);
+    MemKK::realloc_kokkos(ylist_pack_re,"sna:ylist_pack_re",1,1,1,1);
+    MemKK::realloc_kokkos(ylist_pack_im,"sna:ylist_pack_im",1,1,1,1);
+    MemKK::realloc_kokkos(dulist,"sna:dulist",idxu_cache_max,natom,nmax);
 
 #ifdef LMP_KOKKOS_GPU
   }
@@ -2356,74 +2357,68 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_s_dsfac(const real
 template<class DeviceType, typename real_type, int vector_length>
 double SNAKokkos<DeviceType, real_type, vector_length>::memory_usage()
 {
-  int jdimpq = twojmax + 2;
-  int jdim = twojmax + 1;
-  double bytes;
+  double bytes = 0;
 
-  bytes = 0;
-
-  bytes += jdimpq*jdimpq * sizeof(real_type);               // pqarray
-  bytes += idxcg_max * sizeof(real_type);                   // cglist
+  bytes += MemKK::memory_usage(rootpqarray);
+  bytes += MemKK::memory_usage(cglist);
 
 #ifdef LMP_KOKKOS_GPU
   if (!host_flag) {
 
-    auto natom_pad = (natom+vector_length-1)/vector_length;
-
-    bytes += natom_pad * nmax * sizeof(real_type) * 2;     // a_pack
-    bytes += natom_pad * nmax * sizeof(real_type) * 2;     // b_pack
-    bytes += natom_pad * nmax * 3 * sizeof(real_type) * 2; // da_pack
-    bytes += natom_pad * nmax * 3 * sizeof(real_type) * 2; // db_pack
-    bytes += natom_pad * nmax * 4 * sizeof(real_type);     // sfac_pack
+    bytes += MemKK::memory_usage(a_pack);
+    bytes += MemKK::memory_usage(b_pack);
+    bytes += MemKK::memory_usage(da_pack);
+    bytes += MemKK::memory_usage(db_pack);
+    bytes += MemKK::memory_usage(sfac_pack);
 
 
-    bytes += natom_pad * idxu_half_max * nelements * sizeof(real_type);     // ulisttot_re_pack
-    bytes += natom_pad * idxu_half_max * nelements * sizeof(real_type);     // ulisttot_im_pack
-    bytes += natom_pad * idxu_max * nelements * sizeof(real_type) * 2;      // ulisttot_pack
+    bytes += MemKK::memory_usage(ulisttot_re_pack);
+    bytes += MemKK::memory_usage(ulisttot_im_pack);
+    bytes += MemKK::memory_usage(ulisttot_pack);
 
-    bytes += natom_pad * idxz_max * ndoubles * sizeof(real_type) * 2;   // zlist_pack
-    bytes += natom_pad * idxb_max * ntriples * sizeof(real_type);       // blist_pack
+    bytes += MemKK::memory_usage(zlist_pack);
+    bytes += MemKK::memory_usage(blist_pack);
 
-    bytes += natom_pad * idxu_half_max * nelements * sizeof(real_type); // ylist_pack_re
-    bytes += natom_pad * idxu_half_max * nelements * sizeof(real_type); // ylist_pack_im
+    bytes += MemKK::memory_usage(ylist_pack_re);
+    bytes += MemKK::memory_usage(ylist_pack_im);
   } else {
 #endif
 
-    bytes += natom * nmax * idxu_cache_max * sizeof(real_type) * 2;     // ulist
-    bytes += natom * idxu_half_max * nelements * sizeof(real_type) * 2; // ulisttot
-    bytes += natom * idxu_max * nelements * sizeof(real_type) * 2;      // ulisttot_full
+    bytes += MemKK::memory_usage(ulist);
+    bytes += MemKK::memory_usage(ulisttot);
+    bytes += MemKK::memory_usage(ulisttot_full);
 
-    bytes += natom * idxz_max * ndoubles * sizeof(real_type) * 2;       // zlist
-    bytes += natom * idxb_max * ntriples * sizeof(real_type);           // blist
+    bytes += MemKK::memory_usage(zlist);
+    bytes += MemKK::memory_usage(blist);
 
-    bytes += natom * idxu_half_max * nelements * sizeof(real_type) * 2; // ylist
+    bytes += MemKK::memory_usage(ylist);
 
-    bytes += natom * nmax * idxu_cache_max * 3 * sizeof(real_type) * 2; // dulist
+    bytes += MemKK::memory_usage(dulist);
 #ifdef LMP_KOKKOS_GPU
   }
 #endif
 
-  bytes += natom * nmax * 3 * sizeof(real_type);            // dedr
+  bytes += MemKK::memory_usage(dedr);
 
-  bytes += jdim * jdim * jdim * sizeof(int);             // idxcg_block
-  bytes += jdim * sizeof(int);                           // idxu_block
-  bytes += jdim * sizeof(int);                           // idxu_half_block
-  bytes += idxu_max * sizeof(FullHalfMapper);            // idxu_full_half
-  bytes += jdim * sizeof(int);                           // idxu_cache_block
-  bytes += jdim * jdim * jdim * sizeof(int);             // idxz_block
-  bytes += jdim * jdim * jdim * sizeof(int);             // idxb_block
+  bytes += MemKK::memory_usage(idxcg_block);
+  bytes += MemKK::memory_usage(idxu_block);
+  bytes += MemKK::memory_usage(idxu_half_block);
+  bytes += MemKK::memory_usage(idxu_full_half);
+  bytes += MemKK::memory_usage(idxu_cache_block);
+  bytes += MemKK::memory_usage(idxz_block);
+  bytes += MemKK::memory_usage(idxb_block);
 
-  bytes += idxz_max * 10 * sizeof(int);                  // idxz
-  bytes += idxb_max * 3 * sizeof(int);                   // idxb
+  bytes += MemKK::memory_usage(idxz);
+  bytes += MemKK::memory_usage(idxb);
 
-  bytes += jdim * sizeof(real_type);                        // bzero
+  bytes += MemKK::memory_usage(bzero);
 
-  bytes += natom * nmax * 3 * sizeof(real_type);            // rij
-  bytes += natom * nmax * sizeof(real_type);                // inside
-  bytes += natom * nmax * sizeof(real_type);                // wj
-  bytes += natom * nmax * sizeof(real_type);                // rcutij
-  bytes += natom * nmax * sizeof(real_type);                // sinnerij
-  bytes += natom * nmax * sizeof(real_type);                // dinnerij
+  bytes += MemKK::memory_usage(rij);
+  bytes += MemKK::memory_usage(inside);
+  bytes += MemKK::memory_usage(wj);
+  bytes += MemKK::memory_usage(rcutij);
+  bytes += MemKK::memory_usage(sinnerij);
+  bytes += MemKK::memory_usage(dinnerij);
 
   return bytes;
 }

From d8d6884defef6c5b08c91c98c8259a6eb3599724 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 19 May 2022 09:09:57 -0600
Subject: [PATCH 168/585] Remove use_count check, reduce memory use in ReaxFF

---
 src/KOKKOS/memory_kokkos.h        |  6 ----
 src/KOKKOS/pair_reaxff_kokkos.cpp | 58 +++++++++++--------------------
 src/KOKKOS/pair_reaxff_kokkos.h   | 22 +++++-------
 3 files changed, 29 insertions(+), 57 deletions(-)

diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index 092e20b6c7..4d4d200745 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -284,7 +284,6 @@ template <typename TYPE>
 static void realloc_kokkos(TYPE &data, const char *name, int n1)
 {
   data = TYPE();
-  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1);
 }
 
@@ -292,7 +291,6 @@ template <typename TYPE>
 static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2)
 {
   data = TYPE();
-  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2);
 }
 
@@ -300,7 +298,6 @@ template <typename TYPE>
 static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3)
 {
   data = TYPE();
-  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3);
 }
 
@@ -308,7 +305,6 @@ template <typename TYPE>
 static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4)
 {
   data = TYPE();
-  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3,n4);
 }
 
@@ -316,7 +312,6 @@ template <typename TYPE>
 static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4, int n5)
 {
   data = TYPE();
-  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3,n4,n5);
 }
 
@@ -324,7 +319,6 @@ template <typename TYPE>
 static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4, int n5, int n6)
 {
   data = TYPE();
-  assert(data.use_count() == 0);
   data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3,n4,n5,n6);
 }
 
diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index 7f905c069f..61f3bb3037 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -884,17 +884,10 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsFull>(0,ignum),*this);
 
   // allocate duplicated memory
-  if (need_dup) {
+  if (need_dup)
     dup_CdDelta = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_CdDelta);
-    //dup_Cdbo    = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_Cdbo);
-    //dup_Cdbopi  = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_Cdbopi);
-    //dup_Cdbopi2 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_Cdbopi2);
-  } else {
+  else
     ndup_CdDelta = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_CdDelta);
-    //ndup_Cdbo    = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_Cdbo);
-    //ndup_Cdbopi  = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_Cdbopi);
-    //ndup_Cdbopi2 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_Cdbopi2);
-  }
 
   // reduction over duplicated memory
   if (need_dup)
@@ -1034,26 +1027,12 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   if (need_dup) {
     Kokkos::Experimental::contribute(d_dDeltap_self, dup_dDeltap_self); // needed in ComputeBond2
     Kokkos::Experimental::contribute(d_CdDelta, dup_CdDelta); // needed in ComputeBond2
-
-    //Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in UpdateBond, but also used in UpdateBond
-    //Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in UpdateBond, but also used in UpdateBond
-    //Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in UpdateBond, but also used in UpdateBond
-    //dup_Cdbo.reset_except(d_Cdbo);
-    //dup_Cdbopi.reset_except(d_Cdbopi);
-    //dup_Cdbopi2.reset_except(d_Cdbopi2);
   }
 
   // Bond force
   if (neighflag == HALF) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxUpdateBond<HALF>>(0,ignum),*this);
 
-    // reduction over duplicated memory
-    //if (need_dup) {
-    //  Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in ComputeBond2
-    //  Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in ComputeBond2
-    //  Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in ComputeBond2
-    //}
-
     if (vflag_either)
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeBond2<HALF,1>>(0,ignum),*this,ev);
     else
@@ -1063,13 +1042,6 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   } else { //if (neighflag == HALFTHREAD) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxUpdateBond<HALFTHREAD>>(0,ignum),*this);
 
-    // reduction over duplicated memory
-    //if (need_dup) {
-    //  Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in ComputeBond2
-    //  Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in ComputeBond2
-    //  Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in ComputeBond2
-    //}
-
     if (vflag_either)
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeBond2<HALFTHREAD,1>>(0,ignum),*this,ev);
     else
@@ -1117,7 +1089,7 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   copymode = 0;
 
-  // free duplicated memory
+  // free scatterview memory
   if (need_dup) {
     dup_f            = decltype(dup_f)();
     dup_eatom        = decltype(dup_eatom)();
@@ -1125,9 +1097,13 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     dup_dDeltap_self = decltype(dup_dDeltap_self)();
     dup_total_bo     = decltype(dup_total_bo)();
     dup_CdDelta      = decltype(dup_CdDelta)();
-    //dup_Cdbo         = decltype(dup_Cdbo)();
-    //dup_Cdbopi       = decltype(dup_Cdbopi)();
-    //dup_Cdbopi2      = decltype(dup_Cdbopi2)();
+  } else {
+    ndup_f            = decltype(ndup_f)();
+    ndup_eatom        = decltype(ndup_eatom)();
+    ndup_vatom        = decltype(ndup_vatom)();
+    ndup_dDeltap_self = decltype(ndup_dDeltap_self)();
+    ndup_total_bo     = decltype(ndup_total_bo)();
+    ndup_CdDelta      = decltype(ndup_CdDelta)();
   }
 
   d_neighbors = typename AT::t_neighbors_2d();
@@ -1513,6 +1489,17 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTabulatedLJCoulo
 template<class DeviceType>
 void PairReaxFFKokkos<DeviceType>::allocate_array()
 {
+  // free scatterview memory
+  if (need_dup) {
+    dup_dDeltap_self = decltype(dup_dDeltap_self)();
+    dup_total_bo     = decltype(dup_total_bo)();
+    dup_CdDelta      = decltype(dup_CdDelta)();
+  } else {
+    ndup_dDeltap_self = decltype(ndup_dDeltap_self)();
+    ndup_total_bo     = decltype(ndup_total_bo)();
+    ndup_CdDelta      = decltype(ndup_CdDelta)();
+  }
+
   if (cut_hbsq > 0.0) {
     MemKK::realloc_kokkos(d_hb_first,"reaxff/kk:hb_first",nmax);
     MemKK::realloc_kokkos(d_hb_num,"reaxff/kk:hb_num",nmax);
@@ -3482,9 +3469,6 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxUpdateBond<NEIGHFLAG>,
   Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,KKDeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value>> a_Cdbo = d_Cdbo;
   Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,KKDeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value>> a_Cdbopi = d_Cdbopi;
   Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,KKDeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value>> a_Cdbopi2 = d_Cdbopi2;
-  //auto a_Cdbo = dup_Cdbo.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
-  //auto a_Cdbopi = dup_Cdbopi.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
-  //auto a_Cdbopi2 = dup_Cdbopi2.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
 
   const int i = d_ilist[ii];
   const tagint itag = tag(i);
diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h
index 434f3c63fa..39b323a0fe 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.h
+++ b/src/KOKKOS/pair_reaxff_kokkos.h
@@ -435,6 +435,8 @@ class PairReaxFFKokkos : public PairReaxFF {
   typename AT::t_ffloat_2d_dl d_C1dbopi2, d_C2dbopi2, d_C3dbopi2, d_C4dbopi2;
   typename AT::t_ffloat_2d_dl d_Cdbo, d_Cdbopi, d_Cdbopi2, d_dDeltap_self;
 
+  int need_dup;
+
   using KKDeviceType = typename KKDevice<DeviceType>::value;
 
   template<typename DataType, typename Layout>
@@ -443,27 +445,19 @@ class PairReaxFFKokkos : public PairReaxFF {
   template<typename DataType, typename Layout>
   using NonDupScatterView = KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterNonDuplicated>;
 
-  DupScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout> dup_total_bo;
-  DupScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout> dup_CdDelta;
-  DupScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout> dup_eatom;
   DupScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout> dup_f;
+  DupScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout> dup_eatom;
   DupScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout> dup_vatom;
   DupScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout> dup_dDeltap_self;
-  DupScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout> dup_Cdbo;
-  DupScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout> dup_Cdbopi;
-  DupScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout> dup_Cdbopi2;
+  DupScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout> dup_total_bo;
+  DupScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout> dup_CdDelta;
 
-  NonDupScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout> ndup_total_bo;
-  NonDupScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout> ndup_CdDelta;
-  NonDupScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout> ndup_eatom;
   NonDupScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout> ndup_f;
+  NonDupScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout> ndup_eatom;
   NonDupScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout> ndup_vatom;
   NonDupScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout> ndup_dDeltap_self;
-  NonDupScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout> ndup_Cdbo;
-  NonDupScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout> ndup_Cdbopi;
-  NonDupScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout> ndup_Cdbopi2;
-
-  int need_dup;
+  NonDupScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout> ndup_total_bo;
+  NonDupScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout> ndup_CdDelta;
 
   typedef Kokkos::DualView<F_FLOAT**[7],typename DeviceType::array_layout,DeviceType> tdual_ffloat_2d_n7;
   typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;

From a9431208a267737215ab22bb1507b9d0df8c8843 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 19 May 2022 10:35:10 -0600
Subject: [PATCH 169/585] Use c++11 variadic magic, suggested by @weinbe2

---
 src/KOKKOS/memory_kokkos.h | 41 +++-----------------------------------
 1 file changed, 3 insertions(+), 38 deletions(-)

diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index 4d4d200745..b421bcc825 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -280,46 +280,11 @@ void destroy_kokkos(TYPE data, typename TYPE::value_type** &array)
    deallocate first to reduce memory use
 ------------------------------------------------------------------------- */
 
-template <typename TYPE>
-static void realloc_kokkos(TYPE &data, const char *name, int n1)
+template <typename TYPE, typename... Indices>
+static void realloc_kokkos(TYPE &data, const char *name, Indices... ns)
 {
   data = TYPE();
-  data = TYPE(Kokkos::NoInit(std::string(name)),n1);
-}
-
-template <typename TYPE>
-static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2)
-{
-  data = TYPE();
-  data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2);
-}
-
-template <typename TYPE>
-static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3)
-{
-  data = TYPE();
-  data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3);
-}
-
-template <typename TYPE>
-static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4)
-{
-  data = TYPE();
-  data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3,n4);
-}
-
-template <typename TYPE>
-static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4, int n5)
-{
-  data = TYPE();
-  data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3,n4,n5);
-}
-
-template <typename TYPE>
-static void realloc_kokkos(TYPE &data, const char *name, int n1, int n2, int n3, int n4, int n5, int n6)
-{
-  data = TYPE();
-  data = TYPE(Kokkos::NoInit(std::string(name)),n1,n2,n3,n4,n5,n6);
+  data = TYPE(Kokkos::NoInit(std::string(name)), ns...);
 }
 
 /* ----------------------------------------------------------------------

From 872e4de6ab9c91cd8e1001457cc39f558e38e53e Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Thu, 19 May 2022 23:21:15 +0200
Subject: [PATCH 170/585] Rolled back the Modine transpose

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

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index 0d8738e230..ec385f6a13 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -230,9 +230,9 @@ void ComputeGridLocal::set_grid_local()
 void ComputeGridLocal::assign_coords()
 {
   int igrid = 0;
-  for (int ix = nxlo; ix <= nxhi; ix++)
+  for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
-      for (int iz = nzlo; iz <= nzhi; iz++) {
+      for (int ix = nxlo; ix <= nxhi; ix++) {
 	alocal[igrid][0] = ix;
 	alocal[igrid][1] = iy;
 	alocal[igrid][2] = iz;
@@ -260,9 +260,9 @@ void ComputeGridLocal::assign_coords()
 void ComputeGridLocal::copy_gridlocal_to_local_array()
 {
   int igrid = 0;
-  for (int ix = nxlo; ix <= nxhi; ix++)
+  for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
-      for (int iz = nzlo; iz <= nzhi; iz++) {
+      for (int ix = nxlo; ix <= nxhi; ix++) {
 	for (int icol = size_local_cols_base; icol < size_local_cols; icol++)
 	  alocal[igrid][icol] = gridlocal[icol][iz][iy][ix];
 	igrid++;

From 4801fa00f8f19301c55687012dfe31d6a3abbb37 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 May 2022 22:53:48 -0400
Subject: [PATCH 171/585] update MathJax to latest bugfix release

---
 doc/Makefile | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/Makefile b/doc/Makefile
index 113a64ec10..d63adc1ac4 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -13,6 +13,7 @@ VENV           = $(BUILDDIR)/docenv
 ANCHORCHECK    = $(VENV)/bin/rst_anchor_check
 SPHINXCONFIG   = $(BUILDDIR)/utils/sphinx-config
 MATHJAX        = $(SPHINXCONFIG)/_static/mathjax
+MATHJAXTAG     = 3.2.1
 
 PYTHON         = $(word 3,$(shell type python3))
 DOXYGEN        = $(word 3,$(shell type doxygen))
@@ -235,7 +236,7 @@ $(VENV):
 	)
 
 $(MATHJAX):
-	@git clone -b 3.2.0 -c advice.detachedHead=0 --depth 1 https://github.com/mathjax/MathJax.git $@
+	@git clone -b $(MATHJAXTAG) -c advice.detachedHead=0 --depth 1 https://github.com/mathjax/MathJax.git $@
 
 $(ANCHORCHECK): $(VENV)
 	@( \

From 36d091baeb6acd94ae055f25fed7c7a67183453d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 May 2022 23:06:54 -0400
Subject: [PATCH 172/585] fix underline

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

diff --git a/doc/src/min_style.rst b/doc/src/min_style.rst
index 2b1bb08c5f..eab43ed3ca 100644
--- a/doc/src/min_style.rst
+++ b/doc/src/min_style.rst
@@ -4,7 +4,7 @@ min_style cg command
 ====================
 
 min_style hftn command
-====================
+======================
 
 min_style sd command
 ====================

From 13fc4f3588e86e7eca8e6410069434c3ade5f2b2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 May 2022 23:07:12 -0400
Subject: [PATCH 173/585] must install wheel package before all other packages

---
 doc/Makefile               | 1 +
 doc/utils/requirements.txt | 1 -
 2 files changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/Makefile b/doc/Makefile
index d63adc1ac4..07b201b07e 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -231,6 +231,7 @@ $(VENV):
 		$(PYTHON) -m venv $(VENV); \
 		. $(VENV)/bin/activate; \
 		pip $(PIP_OPTIONS) install --upgrade pip; \
+		pip $(PIP_OPTIONS) install --upgrade wheel; \
 		pip $(PIP_OPTIONS) install -r $(BUILDDIR)/utils/requirements.txt; \
 		deactivate;\
 	)
diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 9ff18b3652..1f5711dd6b 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -6,4 +6,3 @@ breathe
 Pygments
 six
 pyyaml
-wheel

From 07e93a643a1bb342aa2edf1fe9fd45317cd85999 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 May 2022 23:36:54 -0400
Subject: [PATCH 174/585] spelling

---
 doc/utils/sphinx-config/false_positives.txt | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index c8450c570b..319d1b0a41 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1319,6 +1319,7 @@ hexatic
 hexorder
 Heyes
 HfO
+hftn
 hgrid
 hhmrr
 Hibbs
@@ -2798,6 +2799,7 @@ quatk
 quatw
 queryargs
 Queteschiner
+quickmin
 qw
 qx
 qy
@@ -3051,6 +3053,7 @@ screenshot
 screenshots
 Scripps
 Scripta
+sd
 sdk
 sdpd
 SDPD

From bfb126ec7c44062e32b92d7cb41c5db5d829f9bf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 May 2022 23:37:55 -0400
Subject: [PATCH 175/585] make neighbor list searches optionally check for the
 request ID

---
 src/neighbor.cpp | 12 ++++++------
 src/neighbor.h   |  8 ++++++--
 2 files changed, 12 insertions(+), 8 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 2c7ce0004b..432ac8206c 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1742,15 +1742,15 @@ void Neighbor::requests_new2old()
 /* ----------------------------------------------------------------------
    find and return request made by classptr
    if not found or classptr = nullptr, return nullptr
-   TODO: should have optional argument "id" to match ID if multiple requests
+   id is optional and defaults to 0, which is the request id value unless set explicitly
 ------------------------------------------------------------------------- */
 
-NeighRequest *Neighbor::find_request(void *classptr) const
+NeighRequest *Neighbor::find_request(void *classptr, const int id) const
 {
   if (classptr == nullptr) return nullptr;
 
   for (int i = 0; i < nrequest; i++)
-    if (requests[i]->requestor == classptr) return requests[i];
+    if ((requests[i]->requestor == classptr) && (requests[i]->id == id)) return requests[i];
 
   return nullptr;
 }
@@ -1770,15 +1770,15 @@ const std::vector<NeighRequest *> Neighbor::get_pair_requests() const
 /* ----------------------------------------------------------------------
    find and return list requested by classptr
    if not found or classptr = nullptr, return nullptr
-   TODO: should have optional argument "id" to match ID if multiple requests
+   id is optional and defaults to 0, which is the request id value unless set explicitly
 ------------------------------------------------------------------------- */
 
-NeighList *Neighbor::find_list(void *classptr) const
+NeighList *Neighbor::find_list(void *classptr, const int id) const
 {
   if (classptr == nullptr) return nullptr;
 
   for (int i = 0; i < nlist; i++)
-    if (lists[i]->requestor == classptr) return lists[i];
+    if ((requests[i]->requestor == classptr) && (requests[i]->id == id)) return lists[i];
 
   return nullptr;
 }
diff --git a/src/neighbor.h b/src/neighbor.h
index 06601f96a7..3492693766 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -153,8 +153,12 @@ class Neighbor : protected Pointers {
 
   void exclusion_group_group_delete(int, int);    // rm a group-group exclusion
   int exclude_setting();                          // return exclude value to accelerator pkg
-  NeighList *find_list(void *) const;             // find a neighbor list based on requestor
-  NeighRequest *find_request(void *) const;       // find a neighbor request based on requestor
+
+  // find a neighbor list based on requestor
+  NeighList *find_list(void *, const int id = 0) const;
+  // find a neighbor request based on requestor
+  NeighRequest *find_request(void *, const int id = 0) const;
+
   const std::vector<NeighRequest *> get_pair_requests() const;
   int any_full();                // Check if any old requests had full neighbor lists
   void build_collection(int);    // build peratom collection array starting at the given index

From 814daf7f4f89c7ff48e6d619f508d76f83b1a99a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 May 2022 01:06:09 -0400
Subject: [PATCH 176/585] fix cut-n-paste error

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

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 432ac8206c..560392ae6d 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1778,7 +1778,7 @@ NeighList *Neighbor::find_list(void *classptr, const int id) const
   if (classptr == nullptr) return nullptr;
 
   for (int i = 0; i < nlist; i++)
-    if ((requests[i]->requestor == classptr) && (requests[i]->id == id)) return lists[i];
+    if ((lists[i]->requestor == classptr) && (lists[i]->id == id)) return lists[i];
 
   return nullptr;
 }

From 21c2f8a74b14aca9b7ba09171a837f9f1cdcd219 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 May 2022 01:06:21 -0400
Subject: [PATCH 177/585] fix miscalculated example

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

diff --git a/doc/src/Howto_body.rst b/doc/src/Howto_body.rst
index cc02e3d52f..88fa2d9c97 100644
--- a/doc/src/Howto_body.rst
+++ b/doc/src/Howto_body.rst
@@ -239,7 +239,7 @@ is consistent with the 6 moments of inertia: ixx iyy izz ixy ixz iyz =
 
 .. parsed-literal::
 
-   3 1 27
+   3 1 19
    4
    1 1 4 0 0 0
    -0.7071 -0.7071 0

From a16974ca485015e2d9f76477398cf9addb09a8ce Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 May 2022 06:51:36 -0400
Subject: [PATCH 178/585] enable and apply clang-format

---
 src/pair_yukawa.cpp | 162 +++++++++++++++++++++-----------------------
 1 file changed, 78 insertions(+), 84 deletions(-)

diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp
index 620ca294c3..e1190b614f 100644
--- a/src/pair_yukawa.cpp
+++ b/src/pair_yukawa.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -14,14 +13,14 @@
 
 #include "pair_yukawa.h"
 
-#include <cmath>
 #include "atom.h"
-#include "force.h"
 #include "comm.h"
-#include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
 
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
@@ -53,13 +52,13 @@ PairYukawa::~PairYukawa()
 
 void PairYukawa::compute(int eflag, int vflag)
 {
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,r2inv,r,rinv,screening,forceyukawa,factor;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i, j, ii, jj, inum, jnum, itype, jtype;
+  double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
+  double rsq, r2inv, r, rinv, screening, forceyukawa, factor;
+  int *ilist, *jlist, *numneigh, **firstneigh;
 
   evdwl = 0.0;
-  ev_init(eflag,vflag);
+  ev_init(eflag, vflag);
 
   double **x = atom->x;
   double **f = atom->f;
@@ -92,25 +91,25 @@ void PairYukawa::compute(int eflag, int vflag)
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];
       delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
+      rsq = delx * delx + dely * dely + delz * delz;
       jtype = type[j];
 
       if (rsq < cutsq[itype][jtype]) {
-        r2inv = 1.0/rsq;
+        r2inv = 1.0 / rsq;
         r = sqrt(rsq);
-        rinv = 1.0/r;
-        screening = exp(-kappa*r);
+        rinv = 1.0 / r;
+        screening = exp(-kappa * r);
         forceyukawa = a[itype][jtype] * screening * (kappa + rinv);
 
-        fpair = factor*forceyukawa * r2inv;
+        fpair = factor * forceyukawa * r2inv;
 
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
+        f[i][0] += delx * fpair;
+        f[i][1] += dely * fpair;
+        f[i][2] += delz * fpair;
         if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
+          f[j][0] -= delx * fpair;
+          f[j][1] -= dely * fpair;
+          f[j][2] -= delz * fpair;
         }
 
         if (eflag) {
@@ -118,8 +117,7 @@ void PairYukawa::compute(int eflag, int vflag)
           evdwl *= factor;
         }
 
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
+        if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
       }
     }
   }
@@ -134,18 +132,17 @@ void PairYukawa::compute(int eflag, int vflag)
 void PairYukawa::allocate()
 {
   allocated = 1;
-  int n = atom->ntypes;
+  int np1 = atom->ntypes + 1;
 
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
+  memory->create(setflag, np1, np1, "pair:setflag");
+  for (int i = 1; i < np1; i++)
+    for (int j = i; j < np1; j++) setflag[i][j] = 0;
 
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  memory->create(rad,n+1,"pair:rad");
-  memory->create(cut,n+1,n+1,"pair:cut");
-  memory->create(a,n+1,n+1,"pair:a");
-  memory->create(offset,n+1,n+1,"pair:offset");
+  memory->create(cutsq, np1, np1, "pair:cutsq");
+  memory->create(rad, np1, "pair:rad");
+  memory->create(cut, np1, np1, "pair:cut");
+  memory->create(a, np1, np1, "pair:a");
+  memory->create(offset, np1, np1, "pair:offset");
 }
 
 /* ----------------------------------------------------------------------
@@ -154,15 +151,15 @@ void PairYukawa::allocate()
 
 void PairYukawa::settings(int narg, char **arg)
 {
-  if (narg != 2) error->all(FLERR,"Illegal pair_style command");
+  if (narg != 2) error->all(FLERR, "Illegal pair_style command");
 
-  kappa = utils::numeric(FLERR,arg[0],false,lmp);
-  cut_global = utils::numeric(FLERR,arg[1],false,lmp);
+  kappa = utils::numeric(FLERR, arg[0], false, lmp);
+  cut_global = utils::numeric(FLERR, arg[1], false, lmp);
 
   // reset cutoffs that have been explicitly set
 
   if (allocated) {
-    int i,j;
+    int i, j;
     for (i = 1; i <= atom->ntypes; i++)
       for (j = i; j <= atom->ntypes; j++)
         if (setflag[i][j]) cut[i][j] = cut_global;
@@ -175,22 +172,21 @@ void PairYukawa::settings(int narg, char **arg)
 
 void PairYukawa::coeff(int narg, char **arg)
 {
-  if (narg < 3 || narg > 4)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg < 3 || narg > 4) error->all(FLERR, "Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
-  int ilo,ihi,jlo,jhi;
-  utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
-  utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
+  int ilo, ihi, jlo, jhi;
+  utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
+  utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
 
-  double a_one = utils::numeric(FLERR,arg[2],false,lmp);
+  double a_one = utils::numeric(FLERR, arg[2], false, lmp);
 
   double cut_one = cut_global;
-  if (narg == 4) cut_one = utils::numeric(FLERR,arg[3],false,lmp);
+  if (narg == 4) cut_one = utils::numeric(FLERR, arg[3], false, lmp);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
+    for (int j = MAX(jlo, i); j <= jhi; j++) {
       a[i][j] = a_one;
       cut[i][j] = cut_one;
       setflag[i][j] = 1;
@@ -198,7 +194,7 @@ void PairYukawa::coeff(int narg, char **arg)
     }
   }
 
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -208,14 +204,15 @@ void PairYukawa::coeff(int narg, char **arg)
 double PairYukawa::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) {
-    a[i][j] = mix_energy(a[i][i],a[j][j],1.0,1.0);
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+    a[i][j] = mix_energy(a[i][i], a[j][j], 1.0, 1.0);
+    cut[i][j] = mix_distance(cut[i][i], cut[j][j]);
   }
 
   if (offset_flag && (cut[i][j] > 0.0)) {
     double screening = exp(-kappa * cut[i][j]);
     offset[i][j] = a[i][j] * screening / cut[i][j];
-  } else offset[i][j] = 0.0;
+  } else
+    offset[i][j] = 0.0;
 
   a[j][i] = a[i][j];
   offset[j][i] = offset[i][j];
@@ -231,13 +228,13 @@ void PairYukawa::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
-  int i,j;
+  int i, j;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      fwrite(&setflag[i][j], sizeof(int), 1, fp);
       if (setflag[i][j]) {
-        fwrite(&a[i][j],sizeof(double),1,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
+        fwrite(&a[i][j], sizeof(double), 1, fp);
+        fwrite(&cut[i][j], sizeof(double), 1, fp);
       }
     }
 }
@@ -252,19 +249,19 @@ void PairYukawa::read_restart(FILE *fp)
 
   allocate();
 
-  int i,j;
+  int i, j;
   int me = comm->me;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
+      MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
       if (setflag[i][j]) {
         if (me == 0) {
-          utils::sfread(FLERR,&a[i][j],sizeof(double),1,fp,nullptr,error);
-          utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
+          utils::sfread(FLERR, &a[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
         }
-        MPI_Bcast(&a[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&a[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
       }
     }
 }
@@ -275,10 +272,10 @@ void PairYukawa::read_restart(FILE *fp)
 
 void PairYukawa::write_restart_settings(FILE *fp)
 {
-  fwrite(&kappa,sizeof(double),1,fp);
-  fwrite(&cut_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&kappa, sizeof(double), 1, fp);
+  fwrite(&cut_global, sizeof(double), 1, fp);
+  fwrite(&offset_flag, sizeof(int), 1, fp);
+  fwrite(&mix_flag, sizeof(int), 1, fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -288,15 +285,15 @@ void PairYukawa::write_restart_settings(FILE *fp)
 void PairYukawa::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
-    utils::sfread(FLERR,&kappa,sizeof(double),1,fp,nullptr,error);
-    utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error);
-    utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,nullptr,error);
-    utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error);
+    utils::sfread(FLERR, &kappa, sizeof(double), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error);
   }
-  MPI_Bcast(&kappa,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&kappa, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world);
+  MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
 }
 
 /* ----------------------------------------------------------------------
@@ -305,8 +302,7 @@ void PairYukawa::read_restart_settings(FILE *fp)
 
 void PairYukawa::write_data(FILE *fp)
 {
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g\n",i,a[i][i]);
+  for (int i = 1; i <= atom->ntypes; i++) fprintf(fp, "%d %g\n", i, a[i][i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -316,25 +312,23 @@ void PairYukawa::write_data(FILE *fp)
 void PairYukawa::write_data_all(FILE *fp)
 {
   for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g %g\n",i,j,a[i][j],cut[i][j]);
+    for (int j = i; j <= atom->ntypes; j++) fprintf(fp, "%d %d %g %g\n", i, j, a[i][j], cut[i][j]);
 }
 
 /* ---------------------------------------------------------------------- */
 
 double PairYukawa::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
-                          double /*factor_coul*/, double factor_lj,
-                          double &fforce)
+                          double /*factor_coul*/, double factor_lj, double &fforce)
 {
-  double r2inv,r,rinv,screening,forceyukawa,phi;
+  double r2inv, r, rinv, screening, forceyukawa, phi;
 
-  r2inv = 1.0/rsq;
+  r2inv = 1.0 / rsq;
   r = sqrt(rsq);
-  rinv = 1.0/r;
-  screening = exp(-kappa*r);
+  rinv = 1.0 / r;
+  screening = exp(-kappa * r);
   forceyukawa = a[itype][jtype] * screening * (kappa + rinv);
-  fforce = factor_lj*forceyukawa * r2inv;
+  fforce = factor_lj * forceyukawa * r2inv;
 
   phi = a[itype][jtype] * screening * rinv - offset[itype][jtype];
-  return factor_lj*phi;
+  return factor_lj * phi;
 }

From 08b1034d54a4f9c6afef6b556bf342b0ce4e03fd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 May 2022 07:12:25 -0400
Subject: [PATCH 179/585] enable and apply clang-format

---
 src/pair_zero.cpp | 111 +++++++++++++++++++++-------------------------
 1 file changed, 50 insertions(+), 61 deletions(-)

diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp
index 5c229d6b71..83505edd35 100644
--- a/src/pair_zero.cpp
+++ b/src/pair_zero.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -20,8 +19,8 @@
 
 #include "atom.h"
 #include "comm.h"
-#include "memory.h"
 #include "error.h"
+#include "memory.h"
 
 #include <cstring>
 
@@ -29,11 +28,12 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairZero::PairZero(LAMMPS *lmp) : Pair(lmp) {
-  coeffflag=1;
-  writedata=1;
-  single_enable=1;
-  respa_enable=1;
+PairZero::PairZero(LAMMPS *lmp) : Pair(lmp)
+{
+  coeffflag = 1;
+  writedata = 1;
+  single_enable = 1;
+  respa_enable = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -51,15 +51,15 @@ PairZero::~PairZero()
 
 void PairZero::compute(int eflag, int vflag)
 {
- ev_init(eflag,vflag);
- if (vflag_fdotr) virial_fdotr_compute();
+  ev_init(eflag, vflag);
+  if (vflag_fdotr) virial_fdotr_compute();
 }
 
 /* ---------------------------------------------------------------------- */
 
 void PairZero::compute_outer(int eflag, int vflag)
 {
- ev_init(eflag,vflag);
+  ev_init(eflag, vflag);
 }
 
 /* ----------------------------------------------------------------------
@@ -69,15 +69,14 @@ void PairZero::compute_outer(int eflag, int vflag)
 void PairZero::allocate()
 {
   allocated = 1;
-  int n = atom->ntypes;
+  int np1 = atom->ntypes + 1;
 
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
+  memory->create(setflag, np1, np1, "pair:setflag");
+  for (int i = 1; i < np1; i++)
+    for (int j = i; j < np1; j++) setflag[i][j] = 0;
 
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(cutsq, np1, np1, "pair:cutsq");
+  memory->create(cut, np1, np1, "pair:cut");
 }
 
 /* ----------------------------------------------------------------------
@@ -86,22 +85,22 @@ void PairZero::allocate()
 
 void PairZero::settings(int narg, char **arg)
 {
-  if ((narg != 1) && (narg != 2))
-    error->all(FLERR,"Illegal pair_style command");
+  if ((narg != 1) && (narg != 2)) error->all(FLERR, "Illegal pair_style command");
 
-  cut_global = utils::numeric(FLERR,arg[0],false,lmp);
+  cut_global = utils::numeric(FLERR, arg[0], false, lmp);
   if (narg == 2) {
-    if (strcmp("nocoeff",arg[1]) == 0) coeffflag=0;
-    else error->all(FLERR,"Illegal pair_style command");
+    if (strcmp("nocoeff", arg[1]) == 0)
+      coeffflag = 0;
+    else
+      error->all(FLERR, "Illegal pair_style command");
   }
 
   // reset cutoffs that have been explicitly set
 
   if (allocated) {
-    int i,j;
+    int i, j;
     for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-        cut[i][j] = cut_global;
+      for (j = i + 1; j <= atom->ntypes; j++) cut[i][j] = cut_global;
   }
 }
 
@@ -112,27 +111,27 @@ void PairZero::settings(int narg, char **arg)
 void PairZero::coeff(int narg, char **arg)
 {
   if ((narg < 2) || (coeffflag && narg > 3))
-    error->all(FLERR,"Incorrect args for pair coefficients");
+    error->all(FLERR, "Incorrect args for pair coefficients");
 
   if (!allocated) allocate();
 
-  int ilo,ihi,jlo,jhi;
-  utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
-  utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
+  int ilo, ihi, jlo, jhi;
+  utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
+  utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
 
   double cut_one = cut_global;
-  if (coeffflag && (narg == 3)) cut_one = utils::numeric(FLERR,arg[2],false,lmp);
+  if (coeffflag && (narg == 3)) cut_one = utils::numeric(FLERR, arg[2], false, lmp);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
+    for (int j = MAX(jlo, i); j <= jhi; j++) {
       cut[i][j] = cut_one;
       setflag[i][j] = 1;
       count++;
     }
   }
 
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -141,9 +140,7 @@ void PairZero::coeff(int narg, char **arg)
 
 double PairZero::init_one(int i, int j)
 {
-  if (setflag[i][j] == 0) {
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
-  }
+  if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i], cut[j][j]); }
 
   return cut[i][j];
 }
@@ -156,13 +153,11 @@ void PairZero::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
-  int i,j;
+  int i, j;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&cut[i][j],sizeof(double),1,fp);
-      }
+      fwrite(&setflag[i][j], sizeof(int), 1, fp);
+      if (setflag[i][j]) { fwrite(&cut[i][j], sizeof(double), 1, fp); }
     }
 }
 
@@ -175,17 +170,15 @@ void PairZero::read_restart(FILE *fp)
   read_restart_settings(fp);
   allocate();
 
-  int i,j;
+  int i, j;
   int me = comm->me;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
+      MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
       if (setflag[i][j]) {
-        if (me == 0) {
-          utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
-        }
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        if (me == 0) { utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); }
+        MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
       }
     }
 }
@@ -196,8 +189,8 @@ void PairZero::read_restart(FILE *fp)
 
 void PairZero::write_restart_settings(FILE *fp)
 {
-  fwrite(&cut_global,sizeof(double),1,fp);
-  fwrite(&coeffflag,sizeof(int),1,fp);
+  fwrite(&cut_global, sizeof(double), 1, fp);
+  fwrite(&coeffflag, sizeof(int), 1, fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -208,11 +201,11 @@ void PairZero::read_restart_settings(FILE *fp)
 {
   int me = comm->me;
   if (me == 0) {
-    utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error);
-    utils::sfread(FLERR,&coeffflag,sizeof(int),1,fp,nullptr,error);
+    utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &coeffflag, sizeof(int), 1, fp, nullptr, error);
   }
-  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&coeffflag,1,MPI_INT,0,world);
+  MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&coeffflag, 1, MPI_INT, 0, world);
 }
 
 /* ----------------------------------------------------------------------
@@ -221,8 +214,7 @@ void PairZero::read_restart_settings(FILE *fp)
 
 void PairZero::write_data(FILE *fp)
 {
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d\n",i);
+  for (int i = 1; i <= atom->ntypes; i++) fprintf(fp, "%d\n", i);
 }
 
 /* ----------------------------------------------------------------------
@@ -232,17 +224,14 @@ void PairZero::write_data(FILE *fp)
 void PairZero::write_data_all(FILE *fp)
 {
   for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g\n",i,j,cut[i][j]);
+    for (int j = i; j <= atom->ntypes; j++) fprintf(fp, "%d %d %g\n", i, j, cut[i][j]);
 }
 
 /* ---------------------------------------------------------------------- */
 
-double PairZero::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */,
-                        double /* rsq */, double /*factor_coul*/,
-                        double /* factor_lj */, double &fforce)
+double PairZero::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */, double /* rsq */,
+                        double /*factor_coul*/, double /* factor_lj */, double &fforce)
 {
   fforce = 0.0;
   return 0.0;
 }
-

From 7eb926c853a242a538f5d1a98b588f6b5e9d006f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 May 2022 07:14:05 -0400
Subject: [PATCH 180/585] clarify the description of pair style none

explain that pair style none is effectively deleting any existing
pair style and that communication and neighbor list cutoff are affected.
update those explanations for changes to LAMMPS that allow adjusting
those not just with the neighbor list skin.
Also add that pair_coeff must not be used.
---
 doc/src/pair_none.rst | 41 +++++++++++++++++++++++++----------------
 1 file changed, 25 insertions(+), 16 deletions(-)

diff --git a/doc/src/pair_none.rst b/doc/src/pair_none.rst
index 3dc87a7815..0bb366bce1 100644
--- a/doc/src/pair_none.rst
+++ b/doc/src/pair_none.rst
@@ -20,28 +20,37 @@ Examples
 Description
 """""""""""
 
-Using a pair style of none means pair forces and energies are not
-computed.
+Using a pair style of *none* means that any previous pair style setting
+will be deleted and pairwise forces and energies are not computed.
 
-With this choice, the force cutoff is 0.0, which means that only atoms
-within the neighbor skin distance (see the :doc:`neighbor <neighbor>`
-command) are communicated between processors.  You must insure the
-skin distance is large enough to acquire atoms needed for computing
-bonds, angles, etc.
+As a consequence there will be a pairwise force cutoff of 0.0, which has
+implications for the default setting of the neighbor list and the
+communication cutoff.  Those are the sum of the largest pairwise cutoff
+and the neighbor skin distance (see the documentation of the
+:doc:`neighbor <neighbor>` command and the :doc:`comm_modify
+<comm_modify>` command).  When you have bonds, angles, dihedrals, or
+impropers defined at the same time, you must set the communication
+cutoff so that communication cutoff distance is large enough to acquire
+and communicate sufficient ghost atoms from neighboring sub-domains as
+needed for computing bonds, angles, etc.
 
-A pair style of *none* will also prevent pairwise neighbor lists from
-being built.  However if the :doc:`neighbor <neighbor>` style is *bin*,
-data structures for binning are still allocated.  If the neighbor skin
-distance is small, then these data structures can consume a large
-amount of memory.  So you should either set the neighbor style to
-*nsq* or set the skin distance to a larger value.
+A pair style of *none* will also not request a pairwise neighbor list.
+However if the :doc:`neighbor <neighbor>` style is *bin*, data
+structures for binning are still allocated.  If the neighbor list cutoff
+is small, then these data structures can consume a large amount of
+memory.  So you should either set the neighbor style to *nsq* or set the
+skin distance to a larger value.
 
-See the :doc:`pair_style zero <pair_zero>` for a way to trigger the
-building of a neighbor lists, but compute no pairwise interactions.
+See the :doc:`pair_style zero <pair_zero>` for a way to set a pairwise
+cutoff and thus trigger the building of a neighbor lists and setting
+a corresponding communication cutoff, but compute no pairwise interactions.
 
 Restrictions
 """"""""""""
-none
+
+You must not use a :doc:`pair_coeff <pair_coeff>` command with this pair
+style.  Since there is no interaction computed, you cannot set any
+coefficients for it.
 
 Related commands
 """"""""""""""""

From 2c5ce83d59fe5c8da4c87feedd074cf5d48147fe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 May 2022 09:27:16 -0400
Subject: [PATCH 181/585] must set Output::next_dump_any to current step with
 rerun

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

diff --git a/src/rerun.cpp b/src/rerun.cpp
index b788cfcaec..f0048a3ce2 100644
--- a/src/rerun.cpp
+++ b/src/rerun.cpp
@@ -165,6 +165,7 @@ void Rerun::command(int narg, char **arg)
     modify->init();
     update->integrate->setup_minimal(1);
     modify->end_of_step();
+    output->next_dump_any = ntimestep;
     if (firstflag) output->setup();
     else if (output->next) output->write(ntimestep);
 

From 2b001f9505aff2fe538d78c42720960025b412df Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 20 May 2022 13:21:55 -0600
Subject: [PATCH 182/585] Fix subdomain check for triclinic

---
 src/compute_grid_local.cpp | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index ec385f6a13..66eb0c5db3 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -81,6 +81,7 @@ void ComputeGridLocal::setup()
 
 /* ----------------------------------------------------------------------
    convert global array indexes to box coords
+   for triclinic, these will be lamda coords
 ------------------------------------------------------------------------- */
 
 void ComputeGridLocal::grid2x(int ix, int iy, int iz, double *x)
@@ -88,8 +89,6 @@ void ComputeGridLocal::grid2x(int ix, int iy, int iz, double *x)
   x[0] = ix*delx;
   x[1] = iy*dely;
   x[2] = iz*delz;
-
-  if (triclinic) domain->lamda2x(x, x);
 }
 
 /* ----------------------------------------------------------------------
@@ -245,6 +244,10 @@ void ComputeGridLocal::assign_coords()
 	    xgrid[1] < sublo[1] || xgrid[1] > subhi[1] ||
 	    xgrid[2] < sublo[2] || xgrid[2] > subhi[2])
 	  error->one(FLERR,"Invalid gridpoint position in compute grid/local");
+
+	// convert lamda to x, y, z, after sudomain check
+	
+	if (triclinic) domain->lamda2x(xgrid, xgrid);
 	
 	alocal[igrid][3] = xgrid[0];
 	alocal[igrid][4] = xgrid[1];

From c3ce77bc8c4aec79e36b7b8dd76a31f885e0dff2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 May 2022 16:33:46 -0400
Subject: [PATCH 183/585] improve energy scaling sanity checks

---
 src/RIGID/fix_ehex.cpp | 11 ++++++++---
 1 file changed, 8 insertions(+), 3 deletions(-)

diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
index 1962578691..6bbd1b7424 100644
--- a/src/RIGID/fix_ehex.cpp
+++ b/src/RIGID/fix_ehex.cpp
@@ -253,9 +253,10 @@ void FixEHEX::rescale()
 
   escale = 1. + (F * dt) / Kr;
 
-  // safety check for kinetic energy
+  // safety checks for kinetic energy rescaling
 
-  if (escale < 0.0) error->all(FLERR, "Fix ehex kinetic energy went negative");
+  if (escale < 0.0) error->all(FLERR, "Fix ehex kinetic energy went negative: {}", escale);
+  if (escale > 100.0) error->all(FLERR, "Fix ehex kinetic energy rescaling too large: {}", escale);
 
   scale = sqrt(escale);
   vsub[0] = (scale - 1.0) * vcm[0];
@@ -569,7 +570,11 @@ void FixEHEX::com_properties(double *vr, double *sfr, double *sfvr, double *K, d
 
   *mr = buf[4];
 
-  if (*mr < 1.e-14) { error->all(FLERR, "Fix ehex error mass of region is close to zero"); }
+  if (nlocal > 0)
+    mi = (rmass) ? rmass[0] : mass[type[0]];
+  else
+    mi = 1.0;
+  if ((*mr / mi) < 1.e-14)  error->all(FLERR, "Fix ehex error mass of region is close to zero");
 
   // total kinetic energy of region
 

From e3e849b266ec555f9c81d5c1454f36761957a396 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 May 2022 07:37:25 -0400
Subject: [PATCH 184/585] skip compressed file format tests if gzip executable
 is not found

---
 unittest/formats/CMakeLists.txt | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt
index 8a198d4c64..5122dd7ca3 100644
--- a/unittest/formats/CMakeLists.txt
+++ b/unittest/formats/CMakeLists.txt
@@ -46,9 +46,8 @@ target_link_libraries(test_dump_atom PRIVATE lammps GTest::GMock)
 add_test(NAME DumpAtom COMMAND test_dump_atom)
 set_tests_properties(DumpAtom PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
 
-if(PKG_COMPRESS)
-    find_program(GZIP_BINARY NAMES gzip REQUIRED)
-
+find_program(GZIP_EXECUTABLE NAMES gzip)
+if(PKG_COMPRESS AND GZIP_FOUND)
     add_executable(test_dump_atom_compressed test_dump_atom_compressed.cpp compressed_dump_test_main.cpp)
     target_link_libraries(test_dump_atom_compressed PRIVATE lammps GTest::GMock)
 

From 007588f9cbf4410684ecf71cf348bd0dc0025a82 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 May 2022 18:56:58 -0400
Subject: [PATCH 185/585] use GZIP executable variable name consistently

---
 unittest/formats/CMakeLists.txt | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt
index 5122dd7ca3..f1408de4d7 100644
--- a/unittest/formats/CMakeLists.txt
+++ b/unittest/formats/CMakeLists.txt
@@ -64,19 +64,19 @@ if(PKG_COMPRESS AND GZIP_FOUND)
     target_link_libraries(test_dump_xyz_compressed PRIVATE lammps GTest::GMock)
 
     add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz)
-    set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
+    set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_EXECUTABLE}")
 
     add_test(NAME DumpCustomGZ COMMAND test_dump_custom_compressed gz)
-    set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
+    set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_EXECUTABLE}")
 
     add_test(NAME DumpCfgGZ COMMAND test_dump_cfg_compressed gz)
-    set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
+    set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_EXECUTABLE}")
 
     add_test(NAME DumpLocalGZ COMMAND test_dump_local_compressed gz)
-    set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
+    set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_EXECUTABLE}")
 
     add_test(NAME DumpXYZGZ COMMAND test_dump_xyz_compressed gz)
-    set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
+    set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_EXECUTABLE}")
 
     find_package(PkgConfig REQUIRED)
     pkg_check_modules(Zstd IMPORTED_TARGET libzstd>=1.4)

From 93692ce308fa822cabfb77ffed7205b3097a9442 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 May 2022 23:33:13 -0400
Subject: [PATCH 186/585] Improved Windows and Visual Studio  version detection

This now uses the CurrentBuild key to detect the Windows version and only falls back to product name, if that fails.
This is needed because Windows 11 reports itself as Windows 10 in the product name key.
---
 src/platform.cpp | 63 +++++++++++++++++++++++++++++++++++++++++++-----
 1 file changed, 57 insertions(+), 6 deletions(-)

diff --git a/src/platform.cpp b/src/platform.cpp
index 907b4ef677..932b38f48c 100644
--- a/src/platform.cpp
+++ b/src/platform.cpp
@@ -186,13 +186,57 @@ std::string platform::os_info()
   char value[1024];
   DWORD value_length = 1024;
   const char *subkey = "SOFTWARE\\Microsoft\\Windows NT\\CurrentVersion";
-  const char *entry = "ProductName";
+  const char *entry = "CurrentBuild";
   RegGetValue(HKEY_LOCAL_MACHINE, subkey, entry, RRF_RT_REG_SZ, nullptr, &value,
               (LPDWORD) &value_length);
   // enforce zero termination
   value[1023] = '\0';
-  buf = value;
-
+  auto build = std::string(value);
+  
+  if (build == "6002") {
+      buf = "Windows Vista";
+  } else if (build == "7601") {
+    buf = "Windows 7";
+  } else if (build == "9200") {
+    buf = "Windows 8";
+  } else if (build == "9600") {
+    buf = "Windows 8.1";
+  } else if (build == "10240") {
+    buf = "Windows 10 1507";
+  } else if (build == "10586") {
+    buf = "Windows 10 1511";
+  } else if (build == "14393") {
+    buf = "Windows 10 1607";
+  } else if (build == "15063") {
+    buf = "Windows 10 1703";
+  } else if (build == "16299") {
+    buf = "Windows 10 1709";
+  } else if (build == "17134") {
+    buf = "Windows 10 1803";
+  } else if (build == "17763") {
+    buf = "Windows 10 1809";
+  } else if (build == "18362") {
+    buf = "Windows 10 1903";
+  } else if (build == "18363") {
+    buf = "Windows 10 1909";
+  } else if (build == "19041") {
+    buf = "Windows 10 2004";
+  } else if (build == "19042") {
+    buf = "Windows 10 20H2";
+  } else if (build == "19043") {
+    buf = "Windows 10 21H1";
+  } else if (build == "19044") {
+    buf = "Windows 10 21H2";
+  } else if (build == "22000") {
+    buf = "Windows 11 21H2";
+  } else {
+    const char *entry = "ProductName";
+    RegGetValue(HKEY_LOCAL_MACHINE, subkey, entry, RRF_RT_REG_SZ, nullptr, &value,
+                (LPDWORD) &value_length);
+    // enforce zero termination
+    value[1023] = '\0';
+    buf = value;
+  }
   DWORD fullversion, majorv, minorv, buildv = 0;
   fullversion = GetVersion();
   majorv = (DWORD) (LOBYTE(LOWORD(fullversion)));
@@ -303,11 +347,18 @@ std::string platform::compiler_info()
                     __MINGW32_MINOR_VERSION, __VERSION__);
 #elif defined(__GNUC__)
   buf = fmt::format("GNU C++ {}", __VERSION__);
-#elif defined(_MSC_VER) && (_MSC_VER > 1920) && (_MSC_VER < 2000)
+#elif defined(_MSC_VER) && (_MSC_VER >= 1920) && (_MSC_VER < 1930)
   constexpr int major = _MSC_VER / 100;
   constexpr int minor = _MSC_VER - major * 100;
-  buf = "Microsoft Visual Studio 20" + std::to_string(major) + ", C/C++ " +
-      std::to_string(major - 5) + "." + std::to_string(minor);
+  constexpr int patch = minor - 20;
+  buf = fmt::format("Microsoft Visual Studio 2019 Version 16.{}, C/C++ {}.{}", patch, major - 5,
+                    minor);
+#elif defined(_MSC_VER) && (_MSC_VER >= 1930) && (_MSC_VER < 2000)
+  constexpr int major = _MSC_VER / 100;
+  constexpr int minor = _MSC_VER - major * 100;
+  constexpr int patch = minor - 30;
+  buf = fmt::format("Microsoft Visual Studio 2022 Version 17.{}, C/C++ {}.{}", patch, major - 5,
+                    minor);
 #else
   buf = "(Unknown)";
 #endif

From b407b2f23963f8022f22bf90224600b9a8c6d49a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 May 2022 23:35:47 -0400
Subject: [PATCH 187/585] apply clang-format

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

diff --git a/src/platform.cpp b/src/platform.cpp
index 932b38f48c..5e396d3f63 100644
--- a/src/platform.cpp
+++ b/src/platform.cpp
@@ -192,9 +192,9 @@ std::string platform::os_info()
   // enforce zero termination
   value[1023] = '\0';
   auto build = std::string(value);
-  
+
   if (build == "6002") {
-      buf = "Windows Vista";
+    buf = "Windows Vista";
   } else if (build == "7601") {
     buf = "Windows 7";
   } else if (build == "9200") {

From 9a973e67fa22298874321a5beb8721fa39adccd3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 22 May 2022 03:29:33 -0400
Subject: [PATCH 188/585] enable and apply clang-format

---
 src/angle_deprecated.cpp       |  12 +--
 src/body.cpp                   |   3 +-
 src/bond_deprecated.cpp        |  10 +--
 src/compute_angle.cpp          |  29 +++---
 src/compute_bond.cpp           |  30 +++----
 src/compute_com.cpp            |  14 ++-
 src/compute_deprecated.cpp     |   8 +-
 src/compute_erotate_sphere.cpp |  17 ++--
 src/compute_ke.cpp             |  17 ++--
 src/compute_stress_atom.cpp    | 159 ++++++++++++++++-----------------
 src/dihedral_deprecated.cpp    |   8 +-
 src/dump_deprecated.cpp        |   9 +-
 src/fix_deprecated.cpp         |  23 +++--
 src/fix_nph.cpp                |  14 ++-
 src/fix_nph_sphere.cpp         |  14 ++-
 src/fix_npt.cpp                |  14 ++-
 src/fix_npt_sphere.cpp         |  14 ++-
 src/fix_nvt.cpp                |  12 +--
 src/improper_deprecated.cpp    |   1 -
 src/kspace_deprecated.cpp      |  10 +--
 src/minimize.cpp               |  19 ++--
 src/pair_deprecated.cpp        |  16 ++--
 src/region_deprecated.cpp      |  10 +--
 23 files changed, 196 insertions(+), 267 deletions(-)

diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp
index 55e1651b94..60cdab3398 100644
--- a/src/angle_deprecated.cpp
+++ b/src/angle_deprecated.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -19,8 +18,8 @@
 #include "angle_deprecated.h"
 #include "angle_hybrid.h"
 #include "comm.h"
-#include "force.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
@@ -33,17 +32,14 @@ void AngleDeprecated::settings(int, char **)
   // hybrid substyles are created in AngleHybrid::settings(), so when this is
   // called, our style was just added at the end of the list of substyles
 
-  if (utils::strmatch(my_style,"^hybrid")) {
+  if (utils::strmatch(my_style, "^hybrid")) {
     auto hybrid = dynamic_cast<AngleHybrid *>(force->angle);
     my_style = hybrid->keywords[hybrid->nstyles];
   }
 
   if (my_style == "DEPRECATED") {
-    if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nAngle style 'DEPRECATED' is a dummy style\n\n");
+    if (lmp->comm->me == 0) utils::logmesg(lmp, "\nAngle style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
-  error->all(FLERR,"This angle style is no longer available");
+  error->all(FLERR, "This angle style is no longer available");
 }
-
-
diff --git a/src/body.cpp b/src/body.cpp
index 51b2672040..f59acdfc66 100644
--- a/src/body.cpp
+++ b/src/body.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -29,5 +28,5 @@ Body::Body(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
 
 Body::~Body()
 {
-  delete [] style;
+  delete[] style;
 }
diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp
index 98bf6ea9ae..6d4c17b5d0 100644
--- a/src/bond_deprecated.cpp
+++ b/src/bond_deprecated.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -34,17 +33,14 @@ void BondDeprecated::settings(int, char **)
   // hybrid substyles are created in BondHybrid::settings(), so when this is
   // called, our style was just added at the end of the list of substyles
 
-  if (utils::strmatch(my_style,"^hybrid")) {
+  if (utils::strmatch(my_style, "^hybrid")) {
     auto hybrid = dynamic_cast<BondHybrid *>(force->bond);
     my_style = hybrid->keywords[hybrid->nstyles];
   }
 
   if (my_style == "DEPRECATED") {
-    if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nBond style 'DEPRECATED' is a dummy style\n\n");
+    if (lmp->comm->me == 0) utils::logmesg(lmp, "\nBond style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
-  error->all(FLERR,"This bond style is no longer available");
+  error->all(FLERR, "This bond style is no longer available");
 }
-
-
diff --git a/src/compute_angle.cpp b/src/compute_angle.cpp
index e4db464f28..bf1241754d 100644
--- a/src/compute_angle.cpp
+++ b/src/compute_angle.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -25,10 +24,9 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeAngle::ComputeAngle(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  emine(nullptr)
+    Compute(lmp, narg, arg), emine(nullptr)
 {
-  if (narg != 3) error->all(FLERR,"Illegal compute angle command");
+  if (narg != 3) error->all(FLERR, "Illegal compute angle command");
 
   vector_flag = 1;
   extvector = 1;
@@ -37,9 +35,8 @@ ComputeAngle::ComputeAngle(LAMMPS *lmp, int narg, char **arg) :
 
   // check if bond style hybrid exists
 
-  angle = dynamic_cast<AngleHybrid *>( force->angle_match("hybrid"));
-  if (!angle)
-    error->all(FLERR,"Angle style for compute angle command is not hybrid");
+  angle = dynamic_cast<AngleHybrid *>(force->angle_match("hybrid"));
+  if (!angle) error->all(FLERR, "Angle style for compute angle command is not hybrid");
   size_vector = nsub = angle->nstyles;
 
   emine = new double[nsub];
@@ -50,8 +47,8 @@ ComputeAngle::ComputeAngle(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeAngle::~ComputeAngle()
 {
-  delete [] emine;
-  delete [] vector;
+  delete[] emine;
+  delete[] vector;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -60,11 +57,10 @@ void ComputeAngle::init()
 {
   // recheck angle style in case it has been changed
 
-  angle = dynamic_cast<AngleHybrid *>( force->angle_match("hybrid"));
-  if (!angle)
-    error->all(FLERR,"Angle style for compute angle command is not hybrid");
+  angle = dynamic_cast<AngleHybrid *>(force->angle_match("hybrid"));
+  if (!angle) error->all(FLERR, "Angle style for compute angle command is not hybrid");
   if (angle->nstyles != nsub)
-    error->all(FLERR,"Angle style for compute angle command has changed");
+    error->all(FLERR, "Angle style for compute angle command has changed");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -73,10 +69,9 @@ void ComputeAngle::compute_vector()
 {
   invoked_vector = update->ntimestep;
   if (update->eflag_global != invoked_vector)
-    error->all(FLERR,"Energy was not tallied on needed timestep");
+    error->all(FLERR, "Energy was not tallied on needed timestep");
 
-  for (int i = 0; i < nsub; i++)
-    emine[i] = angle->styles[i]->energy;
+  for (int i = 0; i < nsub; i++) emine[i] = angle->styles[i]->energy;
 
-  MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(emine, vector, nsub, MPI_DOUBLE, MPI_SUM, world);
 }
diff --git a/src/compute_bond.cpp b/src/compute_bond.cpp
index 38f15211e0..c0d65c55d5 100644
--- a/src/compute_bond.cpp
+++ b/src/compute_bond.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -25,10 +24,9 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  emine(nullptr)
+    Compute(lmp, narg, arg), emine(nullptr)
 {
-  if (narg != 3) error->all(FLERR,"Illegal compute bond command");
+  if (narg != 3) error->all(FLERR, "Illegal compute bond command");
 
   vector_flag = 1;
   extvector = 1;
@@ -37,9 +35,8 @@ ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
 
   // check if bond style hybrid exists
 
-  bond = dynamic_cast<BondHybrid *>( force->bond_match("hybrid"));
-  if (!bond)
-    error->all(FLERR,"Bond style for compute bond command is not hybrid");
+  bond = dynamic_cast<BondHybrid *>(force->bond_match("hybrid"));
+  if (!bond) error->all(FLERR, "Bond style for compute bond command is not hybrid");
   size_vector = nsub = bond->nstyles;
 
   emine = new double[nsub];
@@ -50,8 +47,8 @@ ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeBond::~ComputeBond()
 {
-  delete [] emine;
-  delete [] vector;
+  delete[] emine;
+  delete[] vector;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -60,11 +57,9 @@ void ComputeBond::init()
 {
   // recheck bond style in case it has been changed
 
-  bond = dynamic_cast<BondHybrid *>( force->bond_match("hybrid"));
-  if (!bond)
-    error->all(FLERR,"Bond style for compute bond command is not hybrid");
-  if (bond->nstyles != nsub)
-    error->all(FLERR,"Bond style for compute bond command has changed");
+  bond = dynamic_cast<BondHybrid *>(force->bond_match("hybrid"));
+  if (!bond) error->all(FLERR, "Bond style for compute bond command is not hybrid");
+  if (bond->nstyles != nsub) error->all(FLERR, "Bond style for compute bond command has changed");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -73,10 +68,9 @@ void ComputeBond::compute_vector()
 {
   invoked_vector = update->ntimestep;
   if (update->eflag_global != invoked_vector)
-    error->all(FLERR,"Energy was not tallied on needed timestep");
+    error->all(FLERR, "Energy was not tallied on needed timestep");
 
-  for (int i = 0; i < nsub; i++)
-    emine[i] = bond->styles[i]->energy;
+  for (int i = 0; i < nsub; i++) emine[i] = bond->styles[i]->energy;
 
-  MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(emine, vector, nsub, MPI_DOUBLE, MPI_SUM, world);
 }
diff --git a/src/compute_com.cpp b/src/compute_com.cpp
index e40fb6d9b3..539fd5dcd9 100644
--- a/src/compute_com.cpp
+++ b/src/compute_com.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -13,18 +12,17 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_com.h"
-#include "update.h"
-#include "group.h"
 #include "error.h"
+#include "group.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-ComputeCOM::ComputeCOM(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+ComputeCOM::ComputeCOM(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
 {
-  if (narg != 3) error->all(FLERR,"Illegal compute com command");
+  if (narg != 3) error->all(FLERR, "Illegal compute com command");
 
   vector_flag = 1;
   size_vector = 3;
@@ -37,7 +35,7 @@ ComputeCOM::ComputeCOM(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeCOM::~ComputeCOM()
 {
-  delete [] vector;
+  delete[] vector;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -54,5 +52,5 @@ void ComputeCOM::compute_vector()
   invoked_vector = update->ntimestep;
   if (group->dynamic[igroup]) masstotal = group->mass(igroup);
 
-  group->xcm(igroup,masstotal,vector);
+  group->xcm(igroup, masstotal, vector);
 }
diff --git a/src/compute_deprecated.cpp b/src/compute_deprecated.cpp
index 4747afdf99..fca119a456 100644
--- a/src/compute_deprecated.cpp
+++ b/src/compute_deprecated.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -21,15 +20,14 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-ComputeDeprecated::ComputeDeprecated(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+ComputeDeprecated::ComputeDeprecated(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
 {
   std::string my_style = style;
 
   if (my_style == "DEPRECATED") {
     if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nCompute style 'DEPRECATED' is a dummy style\n\n");
+      utils::logmesg(lmp, "\nCompute style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
-  error->all(FLERR,"This compute style is no longer available");
+  error->all(FLERR, "This compute style is no longer available");
 }
diff --git a/src/compute_erotate_sphere.cpp b/src/compute_erotate_sphere.cpp
index 22b7c4b46d..3e863eaf65 100644
--- a/src/compute_erotate_sphere.cpp
+++ b/src/compute_erotate_sphere.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -21,22 +20,21 @@
 
 using namespace LAMMPS_NS;
 
-#define INERTIA 0.4          // moment of inertia prefactor for sphere
+#define INERTIA 0.4    // moment of inertia prefactor for sphere
 
 /* ---------------------------------------------------------------------- */
 
 ComputeERotateSphere::ComputeERotateSphere(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+    Compute(lmp, narg, arg)
 {
-  if (narg != 3) error->all(FLERR,"Illegal compute erotate/sphere command");
+  if (narg != 3) error->all(FLERR, "Illegal compute erotate/sphere command");
 
   scalar_flag = 1;
   extscalar = 1;
 
   // error check
 
-  if (!atom->sphere_flag)
-    error->all(FLERR,"Compute erotate/sphere requires atom style sphere");
+  if (!atom->sphere_flag) error->all(FLERR, "Compute erotate/sphere requires atom style sphere");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -64,10 +62,11 @@ double ComputeERotateSphere::compute_scalar()
   double erotate = 0.0;
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit)
-      erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
-                  omega[i][2]*omega[i][2]) * radius[i]*radius[i]*rmass[i];
+      erotate +=
+          (omega[i][0] * omega[i][0] + omega[i][1] * omega[i][1] + omega[i][2] * omega[i][2]) *
+          radius[i] * radius[i] * rmass[i];
 
-  MPI_Allreduce(&erotate,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&erotate, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
   scalar *= pfactor;
   return scalar;
 }
diff --git a/src/compute_ke.cpp b/src/compute_ke.cpp
index ea011eccc1..c515522195 100644
--- a/src/compute_ke.cpp
+++ b/src/compute_ke.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -15,18 +14,17 @@
 #include "compute_ke.h"
 
 #include "atom.h"
-#include "update.h"
-#include "force.h"
 #include "error.h"
+#include "force.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-ComputeKE::ComputeKE(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+ComputeKE::ComputeKE(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
 {
-  if (narg != 3) error->all(FLERR,"Illegal compute ke command");
+  if (narg != 3) error->all(FLERR, "Illegal compute ke command");
 
   scalar_flag = 1;
   extscalar = 1;
@@ -57,15 +55,14 @@ double ComputeKE::compute_scalar()
   if (rmass) {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
-        ke += rmass[i] * (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
+        ke += rmass[i] * (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]);
   } else {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
-        ke += mass[type[i]] *
-          (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
+        ke += mass[type[i]] * (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]);
   }
 
-  MPI_Allreduce(&ke,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&ke, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
   scalar *= pfactor;
   return scalar;
 }
diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp
index ac69667294..f9c24847a1 100644
--- a/src/compute_stress_atom.cpp
+++ b/src/compute_stress_atom.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -33,15 +32,14 @@
 
 using namespace LAMMPS_NS;
 
-enum{NOBIAS,BIAS};
+enum { NOBIAS, BIAS };
 
 /* ---------------------------------------------------------------------- */
 
 ComputeStressAtom::ComputeStressAtom(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  id_temp(nullptr), stress(nullptr)
+    Compute(lmp, narg, arg), id_temp(nullptr), stress(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal compute stress/atom command");
+  if (narg < 4) error->all(FLERR, "Illegal compute stress/atom command");
 
   peratom_flag = 1;
   size_peratom_cols = 6;
@@ -52,17 +50,15 @@ ComputeStressAtom::ComputeStressAtom(LAMMPS *lmp, int narg, char **arg) :
   // store temperature ID used by stress computation
   // insure it is valid for temperature computation
 
-  if (strcmp(arg[3],"NULL") == 0) id_temp = nullptr;
+  if (strcmp(arg[3], "NULL") == 0)
+    id_temp = nullptr;
   else {
     id_temp = utils::strdup(arg[3]);
 
     int icompute = modify->find_compute(id_temp);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find compute stress/atom temperature ID");
+    if (icompute < 0) error->all(FLERR, "Could not find compute stress/atom temperature ID");
     if (modify->compute[icompute]->tempflag == 0)
-      error->all(FLERR,
-                 "Compute stress/atom temperature ID does not "
-                 "compute temperature");
+      error->all(FLERR, "Compute stress/atom temperature ID does not compute temperature");
   }
 
   // process optional args
@@ -81,19 +77,28 @@ ComputeStressAtom::ComputeStressAtom(LAMMPS *lmp, int narg, char **arg) :
     fixflag = 0;
     int iarg = 4;
     while (iarg < narg) {
-      if (strcmp(arg[iarg],"ke") == 0) keflag = 1;
-      else if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
-      else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
-      else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
-      else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1;
-      else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1;
-      else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1;
-      else if (strcmp(arg[iarg],"fix") == 0) fixflag = 1;
-      else if (strcmp(arg[iarg],"virial") == 0) {
+      if (strcmp(arg[iarg], "ke") == 0)
+        keflag = 1;
+      else if (strcmp(arg[iarg], "pair") == 0)
+        pairflag = 1;
+      else if (strcmp(arg[iarg], "bond") == 0)
+        bondflag = 1;
+      else if (strcmp(arg[iarg], "angle") == 0)
+        angleflag = 1;
+      else if (strcmp(arg[iarg], "dihedral") == 0)
+        dihedralflag = 1;
+      else if (strcmp(arg[iarg], "improper") == 0)
+        improperflag = 1;
+      else if (strcmp(arg[iarg], "kspace") == 0)
+        kspaceflag = 1;
+      else if (strcmp(arg[iarg], "fix") == 0)
+        fixflag = 1;
+      else if (strcmp(arg[iarg], "virial") == 0) {
         pairflag = 1;
         bondflag = angleflag = dihedralflag = improperflag = 1;
         kspaceflag = fixflag = 1;
-      } else error->all(FLERR,"Illegal compute stress/atom command");
+      } else
+        error->all(FLERR, "Illegal compute stress/atom command");
       iarg++;
     }
   }
@@ -105,7 +110,7 @@ ComputeStressAtom::ComputeStressAtom(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeStressAtom::~ComputeStressAtom()
 {
-  delete [] id_temp;
+  delete[] id_temp;
   memory->destroy(stress);
 }
 
@@ -118,24 +123,26 @@ void ComputeStressAtom::init()
 
   if (id_temp) {
     int icompute = modify->find_compute(id_temp);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find compute stress/atom temperature ID");
+    if (icompute < 0) error->all(FLERR, "Could not find compute stress/atom temperature ID");
     temperature = modify->compute[icompute];
-    if (temperature->tempbias) biasflag = BIAS;
-    else biasflag = NOBIAS;
-  } else biasflag = NOBIAS;
+    if (temperature->tempbias)
+      biasflag = BIAS;
+    else
+      biasflag = NOBIAS;
+  } else
+    biasflag = NOBIAS;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeStressAtom::compute_peratom()
 {
-  int i,j;
+  int i, j;
   double onemass;
 
   invoked_peratom = update->ntimestep;
   if (update->vflag_atom != invoked_peratom)
-    error->all(FLERR,"Per-atom virial was not tallied on needed timestep");
+    error->all(FLERR, "Per-atom virial was not tallied on needed timestep");
 
   // grow local stress array if necessary
   // needs to be atom->nmax in length
@@ -143,7 +150,7 @@ void ComputeStressAtom::compute_peratom()
   if (atom->nmax > nmax) {
     memory->destroy(stress);
     nmax = atom->nmax;
-    memory->create(stress,nmax,6,"stress/atom:stress");
+    memory->create(stress, nmax, 6, "stress/atom:stress");
     array_atom = stress;
   }
 
@@ -166,51 +173,44 @@ void ComputeStressAtom::compute_peratom()
   // clear local stress array
 
   for (i = 0; i < ntotal; i++)
-    for (j = 0; j < 6; j++)
-      stress[i][j] = 0.0;
+    for (j = 0; j < 6; j++) stress[i][j] = 0.0;
 
   // add in per-atom contributions from each force
 
   if (pairflag && force->pair && force->pair->compute_flag) {
     double **vatom = force->pair->vatom;
     for (i = 0; i < npair; i++)
-      for (j = 0; j < 6; j++)
-        stress[i][j] += vatom[i][j];
+      for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j];
   }
 
   if (bondflag && force->bond) {
     double **vatom = force->bond->vatom;
     for (i = 0; i < nbond; i++)
-      for (j = 0; j < 6; j++)
-        stress[i][j] += vatom[i][j];
+      for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j];
   }
 
   if (angleflag && force->angle) {
     double **vatom = force->angle->vatom;
     for (i = 0; i < nbond; i++)
-      for (j = 0; j < 6; j++)
-        stress[i][j] += vatom[i][j];
+      for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j];
   }
 
   if (dihedralflag && force->dihedral) {
     double **vatom = force->dihedral->vatom;
     for (i = 0; i < nbond; i++)
-      for (j = 0; j < 6; j++)
-        stress[i][j] += vatom[i][j];
+      for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j];
   }
 
   if (improperflag && force->improper) {
     double **vatom = force->improper->vatom;
     for (i = 0; i < nbond; i++)
-      for (j = 0; j < 6; j++)
-        stress[i][j] += vatom[i][j];
+      for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j];
   }
 
   if (kspaceflag && force->kspace && force->kspace->compute_flag) {
     double **vatom = force->kspace->vatom;
     for (i = 0; i < nkspace; i++)
-      for (j = 0; j < 6; j++)
-        stress[i][j] += vatom[i][j];
+      for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j];
   }
 
   // add in per-atom contributions from relevant fixes
@@ -225,15 +225,13 @@ void ComputeStressAtom::compute_peratom()
         double **vatom = ifix->vatom;
         if (vatom)
           for (i = 0; i < nlocal; i++)
-            for (j = 0; j < 6; j++)
-              stress[i][j] += vatom[i][j];
+            for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j];
       }
   }
 
   // communicate ghost virials between neighbor procs
 
-  if (force->newton || (force->kspace && force->kspace->tip4pflag))
-    comm->reverse_comm(this);
+  if (force->newton || (force->kspace && force->kspace->tip4pflag)) comm->reverse_comm(this);
 
   // zero virial of atoms not in group
   // only do this after comm since ghost contributions must be included
@@ -266,24 +264,24 @@ void ComputeStressAtom::compute_peratom()
         for (i = 0; i < nlocal; i++)
           if (mask[i] & groupbit) {
             onemass = mvv2e * rmass[i];
-            stress[i][0] += onemass*v[i][0]*v[i][0];
-            stress[i][1] += onemass*v[i][1]*v[i][1];
-            stress[i][2] += onemass*v[i][2]*v[i][2];
-            stress[i][3] += onemass*v[i][0]*v[i][1];
-            stress[i][4] += onemass*v[i][0]*v[i][2];
-            stress[i][5] += onemass*v[i][1]*v[i][2];
+            stress[i][0] += onemass * v[i][0] * v[i][0];
+            stress[i][1] += onemass * v[i][1] * v[i][1];
+            stress[i][2] += onemass * v[i][2] * v[i][2];
+            stress[i][3] += onemass * v[i][0] * v[i][1];
+            stress[i][4] += onemass * v[i][0] * v[i][2];
+            stress[i][5] += onemass * v[i][1] * v[i][2];
           }
 
       } else {
         for (i = 0; i < nlocal; i++)
           if (mask[i] & groupbit) {
             onemass = mvv2e * mass[type[i]];
-            stress[i][0] += onemass*v[i][0]*v[i][0];
-            stress[i][1] += onemass*v[i][1]*v[i][1];
-            stress[i][2] += onemass*v[i][2]*v[i][2];
-            stress[i][3] += onemass*v[i][0]*v[i][1];
-            stress[i][4] += onemass*v[i][0]*v[i][2];
-            stress[i][5] += onemass*v[i][1]*v[i][2];
+            stress[i][0] += onemass * v[i][0] * v[i][0];
+            stress[i][1] += onemass * v[i][1] * v[i][1];
+            stress[i][2] += onemass * v[i][2] * v[i][2];
+            stress[i][3] += onemass * v[i][0] * v[i][1];
+            stress[i][4] += onemass * v[i][0] * v[i][2];
+            stress[i][5] += onemass * v[i][1] * v[i][2];
           }
       }
 
@@ -292,35 +290,34 @@ void ComputeStressAtom::compute_peratom()
       // invoke temperature if it hasn't been already
       // this insures bias factor is pre-computed
 
-      if (keflag && temperature->invoked_scalar != update->ntimestep)
-        temperature->compute_scalar();
+      if (keflag && temperature->invoked_scalar != update->ntimestep) temperature->compute_scalar();
 
       if (rmass) {
         for (i = 0; i < nlocal; i++)
           if (mask[i] & groupbit) {
-            temperature->remove_bias(i,v[i]);
+            temperature->remove_bias(i, v[i]);
             onemass = mvv2e * rmass[i];
-            stress[i][0] += onemass*v[i][0]*v[i][0];
-            stress[i][1] += onemass*v[i][1]*v[i][1];
-            stress[i][2] += onemass*v[i][2]*v[i][2];
-            stress[i][3] += onemass*v[i][0]*v[i][1];
-            stress[i][4] += onemass*v[i][0]*v[i][2];
-            stress[i][5] += onemass*v[i][1]*v[i][2];
-            temperature->restore_bias(i,v[i]);
+            stress[i][0] += onemass * v[i][0] * v[i][0];
+            stress[i][1] += onemass * v[i][1] * v[i][1];
+            stress[i][2] += onemass * v[i][2] * v[i][2];
+            stress[i][3] += onemass * v[i][0] * v[i][1];
+            stress[i][4] += onemass * v[i][0] * v[i][2];
+            stress[i][5] += onemass * v[i][1] * v[i][2];
+            temperature->restore_bias(i, v[i]);
           }
 
       } else {
         for (i = 0; i < nlocal; i++)
           if (mask[i] & groupbit) {
-            temperature->remove_bias(i,v[i]);
+            temperature->remove_bias(i, v[i]);
             onemass = mvv2e * mass[type[i]];
-            stress[i][0] += onemass*v[i][0]*v[i][0];
-            stress[i][1] += onemass*v[i][1]*v[i][1];
-            stress[i][2] += onemass*v[i][2]*v[i][2];
-            stress[i][3] += onemass*v[i][0]*v[i][1];
-            stress[i][4] += onemass*v[i][0]*v[i][2];
-            stress[i][5] += onemass*v[i][1]*v[i][2];
-            temperature->restore_bias(i,v[i]);
+            stress[i][0] += onemass * v[i][0] * v[i][0];
+            stress[i][1] += onemass * v[i][1] * v[i][1];
+            stress[i][2] += onemass * v[i][2] * v[i][2];
+            stress[i][3] += onemass * v[i][0] * v[i][1];
+            stress[i][4] += onemass * v[i][0] * v[i][2];
+            stress[i][5] += onemass * v[i][1] * v[i][2];
+            temperature->restore_bias(i, v[i]);
           }
       }
     }
@@ -344,7 +341,7 @@ void ComputeStressAtom::compute_peratom()
 
 int ComputeStressAtom::pack_reverse_comm(int n, int first, double *buf)
 {
-  int i,m,last;
+  int i, m, last;
 
   m = 0;
   last = first + n;
@@ -363,7 +360,7 @@ int ComputeStressAtom::pack_reverse_comm(int n, int first, double *buf)
 
 void ComputeStressAtom::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  int i,j,m;
+  int i, j, m;
 
   m = 0;
   for (i = 0; i < n; i++) {
@@ -383,6 +380,6 @@ void ComputeStressAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputeStressAtom::memory_usage()
 {
-  double bytes = (double)nmax*6 * sizeof(double);
+  double bytes = (double) nmax * 6 * sizeof(double);
   return bytes;
 }
diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp
index 57ea7f1afa..63afe28dff 100644
--- a/src/dihedral_deprecated.cpp
+++ b/src/dihedral_deprecated.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -23,7 +22,6 @@
 #include "error.h"
 #include "force.h"
 
-
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -36,15 +34,15 @@ void DihedralDeprecated::settings(int, char **)
   // so when this is called, our style was just added at the end
   // of the list of substyles
 
-  if (utils::strmatch(my_style,"^hybrid")) {
+  if (utils::strmatch(my_style, "^hybrid")) {
     auto hybrid = dynamic_cast<DihedralHybrid *>(force->dihedral);
     my_style = hybrid->keywords[hybrid->nstyles];
   }
 
   if (my_style == "DEPRECATED") {
     if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nDihedral style 'DEPRECATED' is a dummy style\n\n");
+      utils::logmesg(lmp, "\nDihedral style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
-  error->all(FLERR,"This dihedral style is no longer available");
+  error->all(FLERR, "This dihedral style is no longer available");
 }
diff --git a/src/dump_deprecated.cpp b/src/dump_deprecated.cpp
index fdd9d06dbc..1c4fb59390 100644
--- a/src/dump_deprecated.cpp
+++ b/src/dump_deprecated.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -21,15 +20,13 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-DumpDeprecated::DumpDeprecated(LAMMPS *lmp, int narg, char **arg) :
-  Dump(lmp, narg, arg)
+DumpDeprecated::DumpDeprecated(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
 {
   std::string my_style = style;
 
   if (my_style == "DEPRECATED") {
-    if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nDump style 'DEPRECATED' is a dummy style\n\n");
+    if (lmp->comm->me == 0) utils::logmesg(lmp, "\nDump style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
-  error->all(FLERR,"This dump style is no longer available");
+  error->all(FLERR, "This dump style is no longer available");
 }
diff --git a/src/fix_deprecated.cpp b/src/fix_deprecated.cpp
index 017ae9ff1b..23e219c7c1 100644
--- a/src/fix_deprecated.cpp
+++ b/src/fix_deprecated.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -17,23 +16,21 @@
 #include "comm.h"
 #include "error.h"
 
-
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-FixDeprecated::FixDeprecated(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg)
+FixDeprecated::FixDeprecated(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   std::string my_style = style;
 
   if (my_style == "DEPRECATED") {
-    if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nFix style 'DEPRECATED' is a dummy style\n\n");
+    if (lmp->comm->me == 0) utils::logmesg(lmp, "\nFix style 'DEPRECATED' is a dummy style\n\n");
     return;
-  } else if (utils::strmatch(my_style,"^ave/spatial")) {
+  } else if (utils::strmatch(my_style, "^ave/spatial")) {
     if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nFix styles 'ave/spatial' and 'ave/spatial/sphere'"
+      utils::logmesg(lmp,
+                     "\nFix styles 'ave/spatial' and 'ave/spatial/sphere'"
                      " have been replaced\nby the more general fix ave/chunk "
                      "and compute chunk/atom commands.\nAll ave/spatial and "
                      "ave/spatial/sphere functionality is available in these"
@@ -44,14 +41,16 @@ FixDeprecated::FixDeprecated(LAMMPS *lmp, int narg, char **arg) :
                      "compute chunk/atom:\n  dim, origin, delta, region, "
                      "bound, discard, units\n\n");
   } else if (my_style == "lb/pc") {
-    utils::logmesg(lmp,"\nFix style 'lb/pc' has been removed from the LATBOLTZ"
-                     " package; 'fix nve' can be used in its place.\n\n");
+    utils::logmesg(lmp,
+                   "\nFix style 'lb/pc' has been removed from the LATBOLTZ"
+                   " package; 'fix nve' can be used in its place.\n\n");
   } else if (my_style == "lb/rigid/pc/sphere") {
-    utils::logmesg(lmp,"\nFix style 'lb/rigid/pc/sphere' has been removed from"
+    utils::logmesg(lmp,
+                   "\nFix style 'lb/rigid/pc/sphere' has been removed from"
                    " the LATBOLTZ package; 'fix rigid' can be used in its place.\n\n");
   } else if (my_style == "client/md") {
     if (lmp->comm->me == 0)
       utils::logmesg(lmp, "\nThe MESSAGE package has been replaced by the MDI package.\n\n");
   }
-  error->all(FLERR,"This fix style is no longer available");
+  error->all(FLERR, "This fix style is no longer available");
 }
diff --git a/src/fix_nph.cpp b/src/fix_nph.cpp
index 2f007c803e..0a8f67e4b0 100644
--- a/src/fix_nph.cpp
+++ b/src/fix_nph.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -22,13 +21,10 @@ using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
-  FixNH(lmp, narg, arg)
+FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) : FixNH(lmp, narg, arg)
 {
-  if (tstat_flag)
-    error->all(FLERR,"Temperature control can not be used with fix nph");
-  if (!pstat_flag)
-    error->all(FLERR,"Pressure control must be used with fix nph");
+  if (tstat_flag) error->all(FLERR, "Temperature control can not be used with fix nph");
+  if (!pstat_flag) error->all(FLERR, "Pressure control must be used with fix nph");
 
   // create a new compute temp style
   // id = fix-ID + temp
@@ -36,7 +32,7 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
   // and thus its KE/temperature contribution should use group all
 
   id_temp = utils::strdup(std::string(id) + "_temp");
-  modify->add_compute(fmt::format("{} all temp",id_temp));
+  modify->add_compute(fmt::format("{} all temp", id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
@@ -44,6 +40,6 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
   // pass id_temp as 4th arg to pressure constructor
 
   id_press = utils::strdup(std::string(id) + "_press");
-  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
+  modify->add_compute(fmt::format("{} all pressure {}", id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/fix_nph_sphere.cpp b/src/fix_nph_sphere.cpp
index bd51c3b7f7..75aab70f06 100644
--- a/src/fix_nph_sphere.cpp
+++ b/src/fix_nph_sphere.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -22,13 +21,10 @@ using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixNPHSphere::FixNPHSphere(LAMMPS *lmp, int narg, char **arg) :
-  FixNHSphere(lmp, narg, arg)
+FixNPHSphere::FixNPHSphere(LAMMPS *lmp, int narg, char **arg) : FixNHSphere(lmp, narg, arg)
 {
-  if (tstat_flag)
-    error->all(FLERR,"Temperature control can not be used with fix nph/sphere");
-  if (!pstat_flag)
-    error->all(FLERR,"Pressure control must be used with fix nph/sphere");
+  if (tstat_flag) error->all(FLERR, "Temperature control can not be used with fix nph/sphere");
+  if (!pstat_flag) error->all(FLERR, "Pressure control must be used with fix nph/sphere");
 
   // create a new compute temp style
   // id = fix-ID + temp
@@ -36,7 +32,7 @@ FixNPHSphere::FixNPHSphere(LAMMPS *lmp, int narg, char **arg) :
   // and thus its KE/temperature contribution should use group all
 
   id_temp = utils::strdup(std::string(id) + "_temp");
-  modify->add_compute(fmt::format("{} all temp/sphere",id_temp));
+  modify->add_compute(fmt::format("{} all temp/sphere", id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
@@ -44,6 +40,6 @@ FixNPHSphere::FixNPHSphere(LAMMPS *lmp, int narg, char **arg) :
   // pass id_temp as 4th arg to pressure constructor
 
   id_press = utils::strdup(std::string(id) + "_press");
-  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
+  modify->add_compute(fmt::format("{} all pressure {}", id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/fix_npt.cpp b/src/fix_npt.cpp
index fb02919041..ff94ae678d 100644
--- a/src/fix_npt.cpp
+++ b/src/fix_npt.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -22,13 +21,10 @@ using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
-  FixNH(lmp, narg, arg)
+FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) : FixNH(lmp, narg, arg)
 {
-  if (!tstat_flag)
-    error->all(FLERR,"Temperature control must be used with fix npt");
-  if (!pstat_flag)
-    error->all(FLERR,"Pressure control must be used with fix npt");
+  if (!tstat_flag) error->all(FLERR, "Temperature control must be used with fix npt");
+  if (!pstat_flag) error->all(FLERR, "Pressure control must be used with fix npt");
 
   // create a new compute temp style
   // id = fix-ID + temp
@@ -36,7 +32,7 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
   // and thus its KE/temperature contribution should use group all
 
   id_temp = utils::strdup(std::string(id) + "_temp");
-  modify->add_compute(fmt::format("{} all temp",id_temp));
+  modify->add_compute(fmt::format("{} all temp", id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
@@ -44,6 +40,6 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
   // pass id_temp as 4th arg to pressure constructor
 
   id_press = utils::strdup(std::string(id) + "_press");
-  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
+  modify->add_compute(fmt::format("{} all pressure {}", id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/fix_npt_sphere.cpp b/src/fix_npt_sphere.cpp
index fe5d5df6f6..64279b1099 100644
--- a/src/fix_npt_sphere.cpp
+++ b/src/fix_npt_sphere.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -22,13 +21,10 @@ using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixNPTSphere::FixNPTSphere(LAMMPS *lmp, int narg, char **arg) :
-  FixNHSphere(lmp, narg, arg)
+FixNPTSphere::FixNPTSphere(LAMMPS *lmp, int narg, char **arg) : FixNHSphere(lmp, narg, arg)
 {
-  if (!tstat_flag)
-    error->all(FLERR,"Temperature control must be used with fix npt/sphere");
-  if (!pstat_flag)
-    error->all(FLERR,"Pressure control must be used with fix npt/sphere");
+  if (!tstat_flag) error->all(FLERR, "Temperature control must be used with fix npt/sphere");
+  if (!pstat_flag) error->all(FLERR, "Pressure control must be used with fix npt/sphere");
 
   // create a new compute temp style
   // id = fix-ID + temp
@@ -36,7 +32,7 @@ FixNPTSphere::FixNPTSphere(LAMMPS *lmp, int narg, char **arg) :
   // and thus its KE/temperature contribution should use group all
 
   id_temp = utils::strdup(std::string(id) + "_temp");
-  modify->add_compute(fmt::format("{} all temp/sphere",id_temp));
+  modify->add_compute(fmt::format("{} all temp/sphere", id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
@@ -44,6 +40,6 @@ FixNPTSphere::FixNPTSphere(LAMMPS *lmp, int narg, char **arg) :
   // pass id_temp as 4th arg to pressure constructor
 
   id_press = utils::strdup(std::string(id) + "_press");
-  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
+  modify->add_compute(fmt::format("{} all pressure {}", id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/fix_nvt.cpp b/src/fix_nvt.cpp
index e27f3ccc67..11404bf90d 100644
--- a/src/fix_nvt.cpp
+++ b/src/fix_nvt.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -23,18 +22,15 @@ using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixNVT::FixNVT(LAMMPS *lmp, int narg, char **arg) :
-  FixNH(lmp, narg, arg)
+FixNVT::FixNVT(LAMMPS *lmp, int narg, char **arg) : FixNH(lmp, narg, arg)
 {
-  if (!tstat_flag)
-    error->all(FLERR,"Temperature control must be used with fix nvt");
-  if (pstat_flag)
-    error->all(FLERR,"Pressure control can not be used with fix nvt");
+  if (!tstat_flag) error->all(FLERR, "Temperature control must be used with fix nvt");
+  if (pstat_flag) error->all(FLERR, "Pressure control can not be used with fix nvt");
 
   // create a new compute temp style
   // id = fix-ID + temp
 
   id_temp = utils::strdup(std::string(id) + "_temp");
-  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
+  modify->add_compute(fmt::format("{} {} temp", id_temp, group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp
index b1e3d3511b..7b757e62e1 100644
--- a/src/improper_deprecated.cpp
+++ b/src/improper_deprecated.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
diff --git a/src/kspace_deprecated.cpp b/src/kspace_deprecated.cpp
index 46a3e6df6b..62605542d8 100644
--- a/src/kspace_deprecated.cpp
+++ b/src/kspace_deprecated.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -19,8 +18,8 @@
 #include "kspace_deprecated.h"
 
 #include "comm.h"
-#include "force.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
@@ -31,11 +30,8 @@ void KSpaceDeprecated::settings(int, char **)
   std::string my_style = force->kspace_style;
 
   if (my_style == "DEPRECATED") {
-    if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nKSpace style 'DEPRECATED' is a dummy style\n\n");
+    if (lmp->comm->me == 0) utils::logmesg(lmp, "\nKSpace style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
-  error->all(FLERR,"This kspace style is no longer available");
+  error->all(FLERR, "This kspace style is no longer available");
 }
-
-
diff --git a/src/minimize.cpp b/src/minimize.cpp
index 206bc51914..e9c6ec25b3 100644
--- a/src/minimize.cpp
+++ b/src/minimize.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -32,28 +31,26 @@ Minimize::Minimize(LAMMPS *lmp) : Command(lmp) {}
 
 void Minimize::command(int narg, char **arg)
 {
-  if (narg != 4) error->all(FLERR,"Illegal minimize command");
+  if (narg != 4) error->all(FLERR, "Illegal minimize command");
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"Minimize command before simulation box is defined");
+    error->all(FLERR, "Minimize command before simulation box is defined");
 
   // ignore minimize command, if walltime limit was already reached
   if (timer->is_timeout()) return;
 
-  update->etol = utils::numeric(FLERR,arg[0],false,lmp);
-  update->ftol = utils::numeric(FLERR,arg[1],false,lmp);
-  update->nsteps = utils::inumeric(FLERR,arg[2],false,lmp);
-  update->max_eval = utils::inumeric(FLERR,arg[3],false,lmp);
+  update->etol = utils::numeric(FLERR, arg[0], false, lmp);
+  update->ftol = utils::numeric(FLERR, arg[1], false, lmp);
+  update->nsteps = utils::inumeric(FLERR, arg[2], false, lmp);
+  update->max_eval = utils::inumeric(FLERR, arg[3], false, lmp);
 
-  if (update->etol < 0.0 || update->ftol < 0.0)
-    error->all(FLERR,"Illegal minimize command");
+  if (update->etol < 0.0 || update->ftol < 0.0) error->all(FLERR, "Illegal minimize command");
 
   if (lmp->citeme) lmp->citeme->flush();
   update->whichflag = 2;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->firststep + update->nsteps;
-  if (update->laststep < 0)
-    error->all(FLERR,"Too many iterations");
+  if (update->laststep < 0) error->all(FLERR, "Too many iterations");
 
   lmp->init();
   timer->init_timeout();
diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp
index 691eff124f..cafb0ce7c0 100644
--- a/src/pair_deprecated.cpp
+++ b/src/pair_deprecated.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -18,11 +17,10 @@
 
 #include "pair_deprecated.h"
 
-#include "pair_hybrid.h"
 #include "comm.h"
-#include "force.h"
 #include "error.h"
-
+#include "force.h"
+#include "pair_hybrid.h"
 
 using namespace LAMMPS_NS;
 
@@ -35,21 +33,21 @@ void PairDeprecated::settings(int, char **)
   // hybrid substyles are created in PairHybrid::settings(), so when this is
   // called, our style was just added at the end of the list of substyles
 
-  if (utils::strmatch(my_style,"^hybrid")) {
+  if (utils::strmatch(my_style, "^hybrid")) {
     auto hybrid = dynamic_cast<PairHybrid *>(force->pair);
     my_style = hybrid->keywords[hybrid->nstyles];
   }
 
   if (my_style == "DEPRECATED") {
-    if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nPair style 'DEPRECATED' is a dummy style\n\n");
+    if (lmp->comm->me == 0) utils::logmesg(lmp, "\nPair style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
 
   if (my_style == "reax") {
     if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nPair style 'reax' has been removed from LAMMPS "
+      utils::logmesg(lmp,
+                     "\nPair style 'reax' has been removed from LAMMPS "
                      "after the 12 December 2018 version\n\n");
   }
-  error->all(FLERR,"This pair style is no longer available");
+  error->all(FLERR, "This pair style is no longer available");
 }
diff --git a/src/region_deprecated.cpp b/src/region_deprecated.cpp
index e6d81fdc44..bc59d77259 100644
--- a/src/region_deprecated.cpp
+++ b/src/region_deprecated.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -17,20 +16,17 @@
 #include "comm.h"
 #include "error.h"
 
-
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-RegionDeprecated::RegionDeprecated(LAMMPS *lmp, int narg, char **arg) :
-  Region(lmp, narg, arg)
+RegionDeprecated::RegionDeprecated(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
 {
   std::string my_style = style;
 
   if (my_style == "DEPRECATED") {
-    if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nRegion style 'DEPRECATED' is a dummy style\n\n");
+    if (lmp->comm->me == 0) utils::logmesg(lmp, "\nRegion style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
-  error->all(FLERR,"This region style is no longer available");
+  error->all(FLERR, "This region style is no longer available");
 }

From cd8bef3b0b3c60ed5e1b9e9388efcb7848adcb31 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 22 May 2022 07:04:35 -0400
Subject: [PATCH 189/585] enable and apply clang-format

---
 src/compute_dihedral.cpp               | 29 ++++++++++------------
 src/compute_improper.cpp               | 33 +++++++++++---------------
 src/fix_dummy.cpp                      | 31 ++++++++++++++----------
 src/fix_nve_noforce.cpp                | 12 ++++------
 src/fix_nvt_sphere.cpp                 | 13 ++++------
 src/fix_wall_harmonic.cpp              | 30 ++++++++++++-----------
 src/fix_wall_morse.cpp                 | 31 +++++++++++++-----------
 src/npair_copy.cpp                     |  1 -
 src/npair_full_bin_atomonly.cpp        | 14 +++++------
 src/npair_halffull_newtoff.cpp         |  8 +++----
 src/npair_skip_size.cpp                |  8 +++----
 src/nstencil_full_bin_2d.cpp           |  6 ++---
 src/nstencil_full_bin_3d.cpp           |  7 +++---
 src/nstencil_full_ghost_bin_2d.cpp     |  7 +++---
 src/nstencil_full_ghost_bin_3d.cpp     |  7 +++---
 src/nstencil_full_multi_2d.cpp         |  6 ++---
 src/nstencil_full_multi_old_2d.cpp     |  9 ++++---
 src/nstencil_full_multi_old_3d.cpp     |  9 ++++---
 src/nstencil_half_bin_2d.cpp           |  6 ++---
 src/nstencil_half_bin_2d_tri.cpp       |  9 +++----
 src/nstencil_half_bin_3d.cpp           |  7 +++---
 src/nstencil_half_bin_3d_tri.cpp       | 10 ++++----
 src/nstencil_half_multi_old_2d.cpp     | 12 ++++------
 src/nstencil_half_multi_old_2d_tri.cpp | 12 ++++------
 src/nstencil_half_multi_old_3d.cpp     | 12 ++++------
 src/nstencil_half_multi_old_3d_tri.cpp | 12 ++++------
 src/ntopo_bond_all.cpp                 | 28 ++++++++++------------
 src/ntopo_bond_partial.cpp             | 28 ++++++++++------------
 src/reader.cpp                         | 20 ++++++++--------
 src/write_dump.cpp                     | 31 +++++++++++-------------
 30 files changed, 202 insertions(+), 246 deletions(-)

diff --git a/src/compute_dihedral.cpp b/src/compute_dihedral.cpp
index 86fd1b116e..2fda5b1f1c 100644
--- a/src/compute_dihedral.cpp
+++ b/src/compute_dihedral.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -25,10 +24,9 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeDihedral::ComputeDihedral(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  emine(nullptr)
+    Compute(lmp, narg, arg), emine(nullptr)
 {
-  if (narg != 3) error->all(FLERR,"Illegal compute dihedral command");
+  if (narg != 3) error->all(FLERR, "Illegal compute dihedral command");
 
   vector_flag = 1;
   extvector = 1;
@@ -37,9 +35,8 @@ ComputeDihedral::ComputeDihedral(LAMMPS *lmp, int narg, char **arg) :
 
   // check if dihedral style hybrid exists
 
-  dihedral = dynamic_cast<DihedralHybrid *>( force->dihedral_match("hybrid"));
-  if (!dihedral)
-    error->all(FLERR, "Dihedral style for compute dihedral command is not hybrid");
+  dihedral = dynamic_cast<DihedralHybrid *>(force->dihedral_match("hybrid"));
+  if (!dihedral) error->all(FLERR, "Dihedral style for compute dihedral command is not hybrid");
   size_vector = nsub = dihedral->nstyles;
 
   emine = new double[nsub];
@@ -50,8 +47,8 @@ ComputeDihedral::ComputeDihedral(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeDihedral::~ComputeDihedral()
 {
-  delete [] emine;
-  delete [] vector;
+  delete[] emine;
+  delete[] vector;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -60,11 +57,10 @@ void ComputeDihedral::init()
 {
   // recheck dihedral style in case it has been changed
 
-  dihedral = dynamic_cast<DihedralHybrid *>( force->dihedral_match("hybrid"));
-  if (!dihedral)
-    error->all(FLERR, "Dihedral style for compute dihedral command is not hybrid");
+  dihedral = dynamic_cast<DihedralHybrid *>(force->dihedral_match("hybrid"));
+  if (!dihedral) error->all(FLERR, "Dihedral style for compute dihedral command is not hybrid");
   if (dihedral->nstyles != nsub)
-    error->all(FLERR,"Dihedral style for compute dihedral command has changed");
+    error->all(FLERR, "Dihedral style for compute dihedral command has changed");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -73,10 +69,9 @@ void ComputeDihedral::compute_vector()
 {
   invoked_vector = update->ntimestep;
   if (update->eflag_global != invoked_vector)
-    error->all(FLERR,"Energy was not tallied on needed timestep");
+    error->all(FLERR, "Energy was not tallied on needed timestep");
 
-  for (int i = 0; i < nsub; i++)
-    emine[i] = dihedral->styles[i]->energy;
+  for (int i = 0; i < nsub; i++) emine[i] = dihedral->styles[i]->energy;
 
-  MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(emine, vector, nsub, MPI_DOUBLE, MPI_SUM, world);
 }
diff --git a/src/compute_improper.cpp b/src/compute_improper.cpp
index 3e0780be49..d2b426c5b3 100644
--- a/src/compute_improper.cpp
+++ b/src/compute_improper.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -14,21 +13,20 @@
 
 #include "compute_improper.h"
 
-#include "update.h"
+#include "error.h"
 #include "force.h"
 #include "improper.h"
 #include "improper_hybrid.h"
-#include "error.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
 ComputeImproper::ComputeImproper(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  emine(nullptr)
+    Compute(lmp, narg, arg), emine(nullptr)
 {
-  if (narg != 3) error->all(FLERR,"Illegal compute improper command");
+  if (narg != 3) error->all(FLERR, "Illegal compute improper command");
 
   vector_flag = 1;
   extvector = 1;
@@ -37,9 +35,8 @@ ComputeImproper::ComputeImproper(LAMMPS *lmp, int narg, char **arg) :
 
   // check if improper style hybrid exists
 
-  improper = dynamic_cast<ImproperHybrid *>( force->improper_match("hybrid"));
-  if (!improper)
-    error->all(FLERR, "Improper style for compute improper command is not hybrid");
+  improper = dynamic_cast<ImproperHybrid *>(force->improper_match("hybrid"));
+  if (!improper) error->all(FLERR, "Improper style for compute improper command is not hybrid");
   size_vector = nsub = improper->nstyles;
 
   emine = new double[nsub];
@@ -50,8 +47,8 @@ ComputeImproper::ComputeImproper(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeImproper::~ComputeImproper()
 {
-  delete [] emine;
-  delete [] vector;
+  delete[] emine;
+  delete[] vector;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -60,11 +57,10 @@ void ComputeImproper::init()
 {
   // recheck improper style in case it has been changed
 
-  improper = dynamic_cast<ImproperHybrid *>( force->improper_match("hybrid"));
-  if (!improper)
-    error->all(FLERR, "Improper style for compute improper command is not hybrid");
+  improper = dynamic_cast<ImproperHybrid *>(force->improper_match("hybrid"));
+  if (!improper) error->all(FLERR, "Improper style for compute improper command is not hybrid");
   if (improper->nstyles != nsub)
-    error->all(FLERR,"Improper style for compute improper command has changed");
+    error->all(FLERR, "Improper style for compute improper command has changed");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -73,10 +69,9 @@ void ComputeImproper::compute_vector()
 {
   invoked_vector = update->ntimestep;
   if (update->eflag_global != invoked_vector)
-    error->all(FLERR,"Energy was not tallied on needed timestep");
+    error->all(FLERR, "Energy was not tallied on needed timestep");
 
-  for (int i = 0; i < nsub; i++)
-    emine[i] = improper->styles[i]->energy;
+  for (int i = 0; i < nsub; i++) emine[i] = improper->styles[i]->energy;
 
-  MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(emine, vector, nsub, MPI_DOUBLE, MPI_SUM, world);
 }
diff --git a/src/fix_dummy.cpp b/src/fix_dummy.cpp
index d8a4df173b..eb8c08f43e 100644
--- a/src/fix_dummy.cpp
+++ b/src/fix_dummy.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -13,16 +12,16 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_dummy.h"
-#include <cstring>
 #include "error.h"
 
+#include <cstring>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixDummy::FixDummy(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg)
+FixDummy::FixDummy(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   // process optional args
   // customize here and in setmask() by adding a new keyword from fix.h
@@ -39,14 +38,22 @@ FixDummy::FixDummy(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg = 3;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"initial_integrate") == 0) initial_integrate_flag = 1;
-    else if (strcmp(arg[iarg],"final_integrate") == 0) final_integrate_flag = 1;
-    else if (strcmp(arg[iarg],"pre_exchange") == 0) pre_exchange_flag = 1;
-    else if (strcmp(arg[iarg],"pre_neighbor") == 0) pre_neighbor_flag = 1;
-    else if (strcmp(arg[iarg],"pre_force") == 0) pre_force_flag = 1;
-    else if (strcmp(arg[iarg],"post_force") == 0) post_force_flag = 1;
-    else if (strcmp(arg[iarg],"end_of_step") == 0) end_of_step_flag = 1;
-    else error->all(FLERR,"Illegal fix DUMMY command");
+    if (strcmp(arg[iarg], "initial_integrate") == 0)
+      initial_integrate_flag = 1;
+    else if (strcmp(arg[iarg], "final_integrate") == 0)
+      final_integrate_flag = 1;
+    else if (strcmp(arg[iarg], "pre_exchange") == 0)
+      pre_exchange_flag = 1;
+    else if (strcmp(arg[iarg], "pre_neighbor") == 0)
+      pre_neighbor_flag = 1;
+    else if (strcmp(arg[iarg], "pre_force") == 0)
+      pre_force_flag = 1;
+    else if (strcmp(arg[iarg], "post_force") == 0)
+      post_force_flag = 1;
+    else if (strcmp(arg[iarg], "end_of_step") == 0)
+      end_of_step_flag = 1;
+    else
+      error->all(FLERR, "Illegal fix DUMMY command");
     iarg++;
   }
 }
diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp
index d043dcbd4a..7b79dcc267 100644
--- a/src/fix_nve_noforce.cpp
+++ b/src/fix_nve_noforce.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -24,10 +23,9 @@ using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixNVENoforce::FixNVENoforce(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg)
+FixNVENoforce::FixNVENoforce(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
-  if (narg != 3) error->all(FLERR,"Illegal fix nve/noforce command");
+  if (narg != 3) error->all(FLERR, "Illegal fix nve/noforce command");
 
   time_integrate = 1;
 }
@@ -48,8 +46,8 @@ void FixNVENoforce::init()
 {
   dtv = update->dt;
 
-  if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+  if (utils::strmatch(update->integrate_style, "^respa"))
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -75,7 +73,7 @@ void FixNVENoforce::initial_integrate(int /*vflag*/)
 
 void FixNVENoforce::initial_integrate_respa(int vflag, int ilevel, int flag)
 {
-  if (flag) return;             // only used by NPT,NPH
+  if (flag) return;    // only used by NPT,NPH
 
   dtv = step_respa[ilevel];
 
diff --git a/src/fix_nvt_sphere.cpp b/src/fix_nvt_sphere.cpp
index aff4462356..349da470c7 100644
--- a/src/fix_nvt_sphere.cpp
+++ b/src/fix_nvt_sphere.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -23,19 +22,15 @@ using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixNVTSphere::FixNVTSphere(LAMMPS *lmp, int narg, char **arg) :
-  FixNHSphere(lmp, narg, arg)
+FixNVTSphere::FixNVTSphere(LAMMPS *lmp, int narg, char **arg) : FixNHSphere(lmp, narg, arg)
 {
-  if (!tstat_flag)
-    error->all(FLERR,"Temperature control must be used with fix nvt/sphere");
-  if (pstat_flag)
-    error->all(FLERR,"Pressure control can not be used with fix nvt/sphere");
+  if (!tstat_flag) error->all(FLERR, "Temperature control must be used with fix nvt/sphere");
+  if (pstat_flag) error->all(FLERR, "Pressure control can not be used with fix nvt/sphere");
 
   // create a new compute temp style
   // id = fix-ID + temp
 
   id_temp = utils::strdup(std::string(id) + "_temp");
-  modify->add_compute(fmt::format("{} {} temp/sphere",
-                                  id_temp,group->names[igroup]));
+  modify->add_compute(fmt::format("{} {} temp/sphere", id_temp, group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/fix_wall_harmonic.cpp b/src/fix_wall_harmonic.cpp
index 1afca23c96..4b55dde8aa 100644
--- a/src/fix_wall_harmonic.cpp
+++ b/src/fix_wall_harmonic.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -21,8 +20,7 @@ using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixWallHarmonic::FixWallHarmonic(LAMMPS *lmp, int narg, char **arg) :
-  FixWall(lmp, narg, arg)
+FixWallHarmonic::FixWallHarmonic(LAMMPS *lmp, int narg, char **arg) : FixWall(lmp, narg, arg)
 {
   dynamic_group_allow = 1;
 }
@@ -36,7 +34,7 @@ FixWallHarmonic::FixWallHarmonic(LAMMPS *lmp, int narg, char **arg) :
 
 void FixWallHarmonic::wall_particle(int m, int which, double coord)
 {
-  double delta,dr,fwall;
+  double delta, dr, fwall;
   double vn;
 
   double **x = atom->x;
@@ -52,25 +50,29 @@ void FixWallHarmonic::wall_particle(int m, int which, double coord)
 
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
-      if (side < 0) delta = x[i][dim] - coord;
-      else delta = coord - x[i][dim];
+      if (side < 0)
+        delta = x[i][dim] - coord;
+      else
+        delta = coord - x[i][dim];
       if (delta >= cutoff[m]) continue;
       if (delta <= 0.0) {
         onflag = 1;
         continue;
       }
-      dr = cutoff[m]-delta;
-      fwall = side * 2.0*epsilon[m]*dr;
+      dr = cutoff[m] - delta;
+      fwall = side * 2.0 * epsilon[m] * dr;
       f[i][dim] -= fwall;
-      ewall[0] += epsilon[m]*dr*dr;
-      ewall[m+1] += fwall;
+      ewall[0] += epsilon[m] * dr * dr;
+      ewall[m + 1] += fwall;
 
       if (evflag) {
-        if (side < 0) vn = -fwall*delta;
-        else vn = fwall*delta;
-        v_tally(dim,i,vn);
+        if (side < 0)
+          vn = -fwall * delta;
+        else
+          vn = fwall * delta;
+        v_tally(dim, i, vn);
       }
     }
 
-  if (onflag) error->one(FLERR,"Particle on or inside fix wall surface");
+  if (onflag) error->one(FLERR, "Particle on or inside fix wall surface");
 }
diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp
index afac920c01..942e8e0e04 100644
--- a/src/fix_wall_morse.cpp
+++ b/src/fix_wall_morse.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -13,17 +12,17 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_wall_morse.h"
-#include <cmath>
 #include "atom.h"
 #include "error.h"
 
+#include <cmath>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixWallMorse::FixWallMorse(LAMMPS *lmp, int narg, char **arg) :
-  FixWall(lmp, narg, arg)
+FixWallMorse::FixWallMorse(LAMMPS *lmp, int narg, char **arg) : FixWall(lmp, narg, arg)
 {
   dynamic_group_allow = 1;
 }
@@ -34,7 +33,7 @@ void FixWallMorse::precompute(int m)
 {
   coeff1[m] = 2.0 * epsilon[m] * alpha[m];
   const double alpha_dr = -alpha[m] * (cutoff[m] - sigma[m]);
-  offset[m] = epsilon[m] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
+  offset[m] = epsilon[m] * (exp(2.0 * alpha_dr) - 2.0 * exp(alpha_dr));
 }
 
 /* ----------------------------------------------------------------------
@@ -46,7 +45,7 @@ void FixWallMorse::precompute(int m)
 
 void FixWallMorse::wall_particle(int m, int which, double coord)
 {
-  double delta,fwall;
+  double delta, fwall;
   double vn;
 
   double **x = atom->x;
@@ -62,8 +61,10 @@ void FixWallMorse::wall_particle(int m, int which, double coord)
 
   for (int i = 0; i < nlocal; i++) {
     if (mask[i] & groupbit) {
-      if (side < 0) delta = x[i][dim] - coord;
-      else delta = coord - x[i][dim];
+      if (side < 0)
+        delta = x[i][dim] - coord;
+      else
+        delta = coord - x[i][dim];
       if (delta >= cutoff[m]) continue;
       if (delta <= 0.0) {
         onflag = 1;
@@ -71,18 +72,20 @@ void FixWallMorse::wall_particle(int m, int which, double coord)
       }
       double dr = delta - sigma[m];
       double dexp = exp(-alpha[m] * dr);
-      fwall = side * coeff1[m] * (dexp*dexp - dexp) / delta;
-      ewall[0] += epsilon[m] * (dexp*dexp - 2.0*dexp) - offset[m];
+      fwall = side * coeff1[m] * (dexp * dexp - dexp) / delta;
+      ewall[0] += epsilon[m] * (dexp * dexp - 2.0 * dexp) - offset[m];
       f[i][dim] -= fwall;
-      ewall[m+1] += fwall;
+      ewall[m + 1] += fwall;
 
       if (evflag) {
-        if (side < 0) vn = -fwall*delta;
-        else vn = fwall*delta;
+        if (side < 0)
+          vn = -fwall * delta;
+        else
+          vn = fwall * delta;
         v_tally(dim, i, vn);
       }
     }
   }
 
-  if (onflag) error->one(FLERR,"Particle on or inside fix wall surface");
+  if (onflag) error->one(FLERR, "Particle on or inside fix wall surface");
 }
diff --git a/src/npair_copy.cpp b/src/npair_copy.cpp
index b3cab53e0a..38a36d0ba5 100644
--- a/src/npair_copy.cpp
+++ b/src/npair_copy.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
diff --git a/src/npair_full_bin_atomonly.cpp b/src/npair_full_bin_atomonly.cpp
index b8c4378280..aa7a91dbbe 100644
--- a/src/npair_full_bin_atomonly.cpp
+++ b/src/npair_full_bin_atomonly.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -32,8 +31,8 @@ NPairFullBinAtomonly::NPairFullBinAtomonly(LAMMPS *lmp) : NPair(lmp) {}
 
 void NPairFullBinAtomonly::build(NeighList *list)
 {
-  int i,j,k,n,itype,jtype,ibin;
-  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int i, j, k, n, itype, jtype, ibin;
+  double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
   int *neighptr;
 
   double **x = atom->x;
@@ -66,16 +65,16 @@ void NPairFullBinAtomonly::build(NeighList *list)
     ibin = atom2bin[i];
 
     for (k = 0; k < nstencil; k++) {
-      for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
+      for (j = binhead[ibin + stencil[k]]; j >= 0; j = bins[j]) {
         if (i == j) continue;
 
         jtype = type[j];
-        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+        if (exclude && exclusion(i, j, itype, jtype, mask, molecule)) continue;
 
         delx = xtmp - x[j][0];
         dely = ytmp - x[j][1];
         delz = ztmp - x[j][2];
-        rsq = delx*delx + dely*dely + delz*delz;
+        rsq = delx * delx + dely * dely + delz * delz;
 
         if (rsq <= cutneighsq[itype][jtype]) neighptr[n++] = j;
       }
@@ -85,8 +84,7 @@ void NPairFullBinAtomonly::build(NeighList *list)
     firstneigh[i] = neighptr;
     numneigh[i] = n;
     ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
   }
 
   list->inum = inum;
diff --git a/src/npair_halffull_newtoff.cpp b/src/npair_halffull_newtoff.cpp
index 475325c2f0..57c121b933 100644
--- a/src/npair_halffull_newtoff.cpp
+++ b/src/npair_halffull_newtoff.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -35,8 +34,8 @@ NPairHalffullNewtoff::NPairHalffullNewtoff(LAMMPS *lmp) : NPair(lmp) {}
 
 void NPairHalffullNewtoff::build(NeighList *list)
 {
-  int i,j,ii,jj,n,jnum,joriginal;
-  int *neighptr,*jlist;
+  int i, j, ii, jj, n, jnum, joriginal;
+  int *neighptr, *jlist;
 
   int *ilist = list->ilist;
   int *numneigh = list->numneigh;
@@ -74,8 +73,7 @@ void NPairHalffullNewtoff::build(NeighList *list)
     firstneigh[i] = neighptr;
     numneigh[i] = n;
     ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
   }
 
   list->inum = inum;
diff --git a/src/npair_skip_size.cpp b/src/npair_skip_size.cpp
index f4fe760e08..b0134fd82c 100644
--- a/src/npair_skip_size.cpp
+++ b/src/npair_skip_size.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -32,8 +31,8 @@ NPairSkipSize::NPairSkipSize(LAMMPS *lmp) : NPair(lmp) {}
 
 void NPairSkipSize::build(NeighList *list)
 {
-  int i,j,ii,jj,n,itype,jnum,joriginal;
-  int *neighptr,*jlist;
+  int i, j, ii, jj, n, itype, jnum, joriginal;
+  int *neighptr, *jlist;
 
   int *type = atom->type;
   int *ilist = list->ilist;
@@ -80,8 +79,7 @@ void NPairSkipSize::build(NeighList *list)
     firstneigh[i] = neighptr;
     numneigh[i] = n;
     ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
   }
 
   list->inum = inum;
diff --git a/src/nstencil_full_bin_2d.cpp b/src/nstencil_full_bin_2d.cpp
index ba4ca97ed6..5c79f3ae8a 100644
--- a/src/nstencil_full_bin_2d.cpp
+++ b/src/nstencil_full_bin_2d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -26,12 +25,11 @@ NStencilFullBin2d::NStencilFullBin2d(LAMMPS *lmp) : NStencil(lmp) {}
 
 void NStencilFullBin2d::create()
 {
-  int i,j;
+  int i, j;
 
   nstencil = 0;
 
   for (j = -sy; j <= sy; j++)
     for (i = -sx; i <= sx; i++)
-      if (bin_distance(i,j,0) < cutneighmaxsq)
-        stencil[nstencil++] = j*mbinx + i;
+      if (bin_distance(i, j, 0) < cutneighmaxsq) stencil[nstencil++] = j * mbinx + i;
 }
diff --git a/src/nstencil_full_bin_3d.cpp b/src/nstencil_full_bin_3d.cpp
index 8aa593eb0b..837bf109f2 100644
--- a/src/nstencil_full_bin_3d.cpp
+++ b/src/nstencil_full_bin_3d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -26,13 +25,13 @@ NStencilFullBin3d::NStencilFullBin3d(LAMMPS *lmp) : NStencil(lmp) {}
 
 void NStencilFullBin3d::create()
 {
-  int i,j,k;
+  int i, j, k;
 
   nstencil = 0;
 
   for (k = -sz; k <= sz; k++)
     for (j = -sy; j <= sy; j++)
       for (i = -sx; i <= sx; i++)
-        if (bin_distance(i,j,k) < cutneighmaxsq)
-          stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
+        if (bin_distance(i, j, k) < cutneighmaxsq)
+          stencil[nstencil++] = k * mbiny * mbinx + j * mbinx + i;
 }
diff --git a/src/nstencil_full_ghost_bin_2d.cpp b/src/nstencil_full_ghost_bin_2d.cpp
index b5a6bac56c..32c4440647 100644
--- a/src/nstencil_full_ghost_bin_2d.cpp
+++ b/src/nstencil_full_ghost_bin_2d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -29,16 +28,16 @@ NStencilFullGhostBin2d::NStencilFullGhostBin2d(LAMMPS *lmp) : NStencil(lmp)
 
 void NStencilFullGhostBin2d::create()
 {
-  int i,j;
+  int i, j;
 
   nstencil = 0;
 
   for (j = -sy; j <= sy; j++)
     for (i = -sx; i <= sx; i++)
-      if (bin_distance(i,j,0) < cutneighmaxsq) {
+      if (bin_distance(i, j, 0) < cutneighmaxsq) {
         stencilxyz[nstencil][0] = i;
         stencilxyz[nstencil][1] = j;
         stencilxyz[nstencil][2] = 0;
-        stencil[nstencil++] = j*mbinx + i;
+        stencil[nstencil++] = j * mbinx + i;
       }
 }
diff --git a/src/nstencil_full_ghost_bin_3d.cpp b/src/nstencil_full_ghost_bin_3d.cpp
index 2023495c34..3d43e35e04 100644
--- a/src/nstencil_full_ghost_bin_3d.cpp
+++ b/src/nstencil_full_ghost_bin_3d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -29,17 +28,17 @@ NStencilFullGhostBin3d::NStencilFullGhostBin3d(LAMMPS *lmp) : NStencil(lmp)
 
 void NStencilFullGhostBin3d::create()
 {
-  int i,j,k;
+  int i, j, k;
 
   nstencil = 0;
 
   for (k = -sz; k <= sz; k++)
     for (j = -sy; j <= sy; j++)
       for (i = -sx; i <= sx; i++)
-        if (bin_distance(i,j,k) < cutneighmaxsq) {
+        if (bin_distance(i, j, k) < cutneighmaxsq) {
           stencilxyz[nstencil][0] = i;
           stencilxyz[nstencil][1] = j;
           stencilxyz[nstencil][2] = k;
-          stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
+          stencil[nstencil++] = k * mbiny * mbinx + j * mbinx + i;
         }
 }
diff --git a/src/nstencil_full_multi_2d.cpp b/src/nstencil_full_multi_2d.cpp
index 52ae88d09e..d6e5fd2a9d 100644
--- a/src/nstencil_full_multi_2d.cpp
+++ b/src/nstencil_full_multi_2d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -50,7 +49,6 @@ void NStencilFullMulti2d::create()
   int n = ncollections;
   double cutsq;
 
-
   for (icollection = 0; icollection < n; icollection++) {
     for (jcollection = 0; jcollection < n; jcollection++) {
       if (flag_skip_multi[icollection][jcollection]) {
@@ -72,8 +70,8 @@ void NStencilFullMulti2d::create()
 
       for (j = -sy; j <= sy; j++)
         for (i = -sx; i <= sx; i++)
-          if (bin_distance_multi(i,j,0,bin_collection) < cutsq)
-                stencil_multi[icollection][jcollection][ns++] = j*mbinx + i;
+          if (bin_distance_multi(i, j, 0, bin_collection) < cutsq)
+            stencil_multi[icollection][jcollection][ns++] = j * mbinx + i;
 
       nstencil_multi[icollection][jcollection] = ns;
     }
diff --git a/src/nstencil_full_multi_old_2d.cpp b/src/nstencil_full_multi_old_2d.cpp
index d653e1080e..3747e99699 100644
--- a/src/nstencil_full_multi_old_2d.cpp
+++ b/src/nstencil_full_multi_old_2d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -27,8 +26,8 @@ NStencilFullMultiOld2d::NStencilFullMultiOld2d(LAMMPS *lmp) : NStencil(lmp) {}
 
 void NStencilFullMultiOld2d::create()
 {
-  int i,j,n;
-  double rsq,typesq;
+  int i, j, n;
+  double rsq, typesq;
   int *s;
   double *distsq;
 
@@ -40,10 +39,10 @@ void NStencilFullMultiOld2d::create()
     n = 0;
     for (j = -sy; j <= sy; j++)
       for (i = -sx; i <= sx; i++) {
-        rsq = bin_distance(i,j,0);
+        rsq = bin_distance(i, j, 0);
         if (rsq < typesq) {
           distsq[n] = rsq;
-          s[n++] = j*mbinx + i;
+          s[n++] = j * mbinx + i;
         }
       }
     nstencil_multi_old[itype] = n;
diff --git a/src/nstencil_full_multi_old_3d.cpp b/src/nstencil_full_multi_old_3d.cpp
index 849ee5a9f9..04f10c5362 100644
--- a/src/nstencil_full_multi_old_3d.cpp
+++ b/src/nstencil_full_multi_old_3d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -27,8 +26,8 @@ NStencilFullMultiOld3d::NStencilFullMultiOld3d(LAMMPS *lmp) : NStencil(lmp) {}
 
 void NStencilFullMultiOld3d::create()
 {
-  int i,j,k,n;
-  double rsq,typesq;
+  int i, j, k, n;
+  double rsq, typesq;
   int *s;
   double *distsq;
 
@@ -41,10 +40,10 @@ void NStencilFullMultiOld3d::create()
     for (k = -sz; k <= sz; k++)
       for (j = -sy; j <= sy; j++)
         for (i = -sx; i <= sx; i++) {
-          rsq = bin_distance(i,j,k);
+          rsq = bin_distance(i, j, k);
           if (rsq < typesq) {
             distsq[n] = rsq;
-            s[n++] = k*mbiny*mbinx + j*mbinx + i;
+            s[n++] = k * mbiny * mbinx + j * mbinx + i;
           }
         }
     nstencil_multi_old[itype] = n;
diff --git a/src/nstencil_half_bin_2d.cpp b/src/nstencil_half_bin_2d.cpp
index 004d6a8016..b1ad0237a7 100644
--- a/src/nstencil_half_bin_2d.cpp
+++ b/src/nstencil_half_bin_2d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -26,13 +25,12 @@ NStencilHalfBin2d::NStencilHalfBin2d(LAMMPS *lmp) : NStencil(lmp) {}
 
 void NStencilHalfBin2d::create()
 {
-  int i,j;
+  int i, j;
 
   nstencil = 0;
 
   for (j = 0; j <= sy; j++)
     for (i = -sx; i <= sx; i++)
       if (j > 0 || (j == 0 && i > 0))
-        if (bin_distance(i,j,0) < cutneighmaxsq)
-          stencil[nstencil++] = j*mbinx + i;
+        if (bin_distance(i, j, 0) < cutneighmaxsq) stencil[nstencil++] = j * mbinx + i;
 }
diff --git a/src/nstencil_half_bin_2d_tri.cpp b/src/nstencil_half_bin_2d_tri.cpp
index 9f5ace1ed1..7b7ce962a2 100644
--- a/src/nstencil_half_bin_2d_tri.cpp
+++ b/src/nstencil_half_bin_2d_tri.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -18,8 +17,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfBin2dTri::NStencilHalfBin2dTri(LAMMPS *lmp) :
-  NStencil(lmp) {}
+NStencilHalfBin2dTri::NStencilHalfBin2dTri(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
@@ -27,12 +25,11 @@ NStencilHalfBin2dTri::NStencilHalfBin2dTri(LAMMPS *lmp) :
 
 void NStencilHalfBin2dTri::create()
 {
-  int i,j;
+  int i, j;
 
   nstencil = 0;
 
   for (j = 0; j <= sy; j++)
     for (i = -sx; i <= sx; i++)
-      if (bin_distance(i,j,0) < cutneighmaxsq)
-        stencil[nstencil++] = j*mbinx + i;
+      if (bin_distance(i, j, 0) < cutneighmaxsq) stencil[nstencil++] = j * mbinx + i;
 }
diff --git a/src/nstencil_half_bin_3d.cpp b/src/nstencil_half_bin_3d.cpp
index a8cacdb601..736bf151ee 100644
--- a/src/nstencil_half_bin_3d.cpp
+++ b/src/nstencil_half_bin_3d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -26,7 +25,7 @@ NStencilHalfBin3d::NStencilHalfBin3d(LAMMPS *lmp) : NStencil(lmp) {}
 
 void NStencilHalfBin3d::create()
 {
-  int i,j,k;
+  int i, j, k;
 
   nstencil = 0;
 
@@ -34,6 +33,6 @@ void NStencilHalfBin3d::create()
     for (j = -sy; j <= sy; j++)
       for (i = -sx; i <= sx; i++)
         if (k > 0 || j > 0 || (j == 0 && i > 0))
-          if (bin_distance(i,j,k) < cutneighmaxsq)
-            stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
+          if (bin_distance(i, j, k) < cutneighmaxsq)
+            stencil[nstencil++] = k * mbiny * mbinx + j * mbinx + i;
 }
diff --git a/src/nstencil_half_bin_3d_tri.cpp b/src/nstencil_half_bin_3d_tri.cpp
index 8d1920ae8c..a5376d0208 100644
--- a/src/nstencil_half_bin_3d_tri.cpp
+++ b/src/nstencil_half_bin_3d_tri.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -18,8 +17,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfBin3dTri::NStencilHalfBin3dTri(LAMMPS *lmp) :
-  NStencil(lmp) {}
+NStencilHalfBin3dTri::NStencilHalfBin3dTri(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
@@ -27,13 +25,13 @@ NStencilHalfBin3dTri::NStencilHalfBin3dTri(LAMMPS *lmp) :
 
 void NStencilHalfBin3dTri::create()
 {
-  int i,j,k;
+  int i, j, k;
 
   nstencil = 0;
 
   for (k = 0; k <= sz; k++)
     for (j = -sy; j <= sy; j++)
       for (i = -sx; i <= sx; i++)
-        if (bin_distance(i,j,k) < cutneighmaxsq)
-          stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
+        if (bin_distance(i, j, k) < cutneighmaxsq)
+          stencil[nstencil++] = k * mbiny * mbinx + j * mbinx + i;
 }
diff --git a/src/nstencil_half_multi_old_2d.cpp b/src/nstencil_half_multi_old_2d.cpp
index 7a2f5a25e2..b4869b37f4 100644
--- a/src/nstencil_half_multi_old_2d.cpp
+++ b/src/nstencil_half_multi_old_2d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -19,8 +18,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfMultiOld2d::
-NStencilHalfMultiOld2d(LAMMPS *lmp) : NStencil(lmp) {}
+NStencilHalfMultiOld2d::NStencilHalfMultiOld2d(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
@@ -28,8 +26,8 @@ NStencilHalfMultiOld2d(LAMMPS *lmp) : NStencil(lmp) {}
 
 void NStencilHalfMultiOld2d::create()
 {
-  int i,j,n;
-  double rsq,typesq;
+  int i, j, n;
+  double rsq, typesq;
   int *s;
   double *distsq;
 
@@ -42,10 +40,10 @@ void NStencilHalfMultiOld2d::create()
     for (j = 0; j <= sy; j++)
       for (i = -sx; i <= sx; i++)
         if (j > 0 || (j == 0 && i > 0)) {
-          rsq = bin_distance(i,j,0);
+          rsq = bin_distance(i, j, 0);
           if (rsq < typesq) {
             distsq[n] = rsq;
-            s[n++] = j*mbinx + i;
+            s[n++] = j * mbinx + i;
           }
         }
     nstencil_multi_old[itype] = n;
diff --git a/src/nstencil_half_multi_old_2d_tri.cpp b/src/nstencil_half_multi_old_2d_tri.cpp
index 7e5158cc31..e6cf2d311e 100644
--- a/src/nstencil_half_multi_old_2d_tri.cpp
+++ b/src/nstencil_half_multi_old_2d_tri.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -19,8 +18,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfMultiOld2dTri::
-NStencilHalfMultiOld2dTri(LAMMPS *lmp) : NStencil(lmp) {}
+NStencilHalfMultiOld2dTri::NStencilHalfMultiOld2dTri(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
@@ -28,8 +26,8 @@ NStencilHalfMultiOld2dTri(LAMMPS *lmp) : NStencil(lmp) {}
 
 void NStencilHalfMultiOld2dTri::create()
 {
-  int i,j,n;
-  double rsq,typesq;
+  int i, j, n;
+  double rsq, typesq;
   int *s;
   double *distsq;
 
@@ -41,10 +39,10 @@ void NStencilHalfMultiOld2dTri::create()
     n = 0;
     for (j = 0; j <= sy; j++)
       for (i = -sx; i <= sx; i++) {
-        rsq = bin_distance(i,j,0);
+        rsq = bin_distance(i, j, 0);
         if (rsq < typesq) {
           distsq[n] = rsq;
-          s[n++] = j*mbinx + i;
+          s[n++] = j * mbinx + i;
         }
       }
     nstencil_multi_old[itype] = n;
diff --git a/src/nstencil_half_multi_old_3d.cpp b/src/nstencil_half_multi_old_3d.cpp
index cdb22c2d13..ada8c66610 100644
--- a/src/nstencil_half_multi_old_3d.cpp
+++ b/src/nstencil_half_multi_old_3d.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -19,8 +18,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfMultiOld3d::
-NStencilHalfMultiOld3d(LAMMPS *lmp) : NStencil(lmp) {}
+NStencilHalfMultiOld3d::NStencilHalfMultiOld3d(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
@@ -28,8 +26,8 @@ NStencilHalfMultiOld3d(LAMMPS *lmp) : NStencil(lmp) {}
 
 void NStencilHalfMultiOld3d::create()
 {
-  int i,j,k,n;
-  double rsq,typesq;
+  int i, j, k, n;
+  double rsq, typesq;
   int *s;
   double *distsq;
 
@@ -43,10 +41,10 @@ void NStencilHalfMultiOld3d::create()
       for (j = -sy; j <= sy; j++)
         for (i = -sx; i <= sx; i++)
           if (k > 0 || j > 0 || (j == 0 && i > 0)) {
-            rsq = bin_distance(i,j,k);
+            rsq = bin_distance(i, j, k);
             if (rsq < typesq) {
               distsq[n] = rsq;
-              s[n++] = k*mbiny*mbinx + j*mbinx + i;
+              s[n++] = k * mbiny * mbinx + j * mbinx + i;
             }
           }
     nstencil_multi_old[itype] = n;
diff --git a/src/nstencil_half_multi_old_3d_tri.cpp b/src/nstencil_half_multi_old_3d_tri.cpp
index 6fb9b6d3d1..c58fe509ef 100644
--- a/src/nstencil_half_multi_old_3d_tri.cpp
+++ b/src/nstencil_half_multi_old_3d_tri.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -19,8 +18,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfMultiOld3dTri::
-NStencilHalfMultiOld3dTri(LAMMPS *lmp) : NStencil(lmp) {}
+NStencilHalfMultiOld3dTri::NStencilHalfMultiOld3dTri(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
@@ -28,8 +26,8 @@ NStencilHalfMultiOld3dTri(LAMMPS *lmp) : NStencil(lmp) {}
 
 void NStencilHalfMultiOld3dTri::create()
 {
-  int i,j,k,n;
-  double rsq,typesq;
+  int i, j, k, n;
+  double rsq, typesq;
   int *s;
   double *distsq;
 
@@ -42,10 +40,10 @@ void NStencilHalfMultiOld3dTri::create()
     for (k = 0; k <= sz; k++)
       for (j = -sy; j <= sy; j++)
         for (i = -sx; i <= sx; i++) {
-          rsq = bin_distance(i,j,k);
+          rsq = bin_distance(i, j, k);
           if (rsq < typesq) {
             distsq[n] = rsq;
-            s[n++] = k*mbiny*mbinx + j*mbinx + i;
+            s[n++] = k * mbiny * mbinx + j * mbinx + i;
           }
         }
     nstencil_multi_old[itype] = n;
diff --git a/src/ntopo_bond_all.cpp b/src/ntopo_bond_all.cpp
index ab397cab7b..b3cd3011a5 100644
--- a/src/ntopo_bond_all.cpp
+++ b/src/ntopo_bond_all.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -15,14 +14,13 @@
 #include "ntopo_bond_all.h"
 
 #include "atom.h"
-#include "force.h"
 #include "domain.h"
-#include "update.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "output.h"
 #include "thermo.h"
-#include "memory.h"
-#include "error.h"
-
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
@@ -39,7 +37,7 @@ NTopoBondAll::NTopoBondAll(LAMMPS *lmp) : NTopo(lmp)
 
 void NTopoBondAll::build()
 {
-  int i,m,atom1;
+  int i, m, atom1;
 
   int nlocal = atom->nlocal;
   int *num_bond = atom->num_bond;
@@ -58,16 +56,17 @@ void NTopoBondAll::build()
       if (atom1 == -1) {
         nmissing++;
         if (lostbond == Thermo::ERROR)
-          error->one(FLERR,"Bond atoms {} {} missing on "
-                                       "proc {} at step {}",tag[i],
-                                       bond_atom[i][m],me,update->ntimestep);
+          error->one(FLERR,
+                     "Bond atoms {} {} missing on "
+                     "proc {} at step {}",
+                     tag[i], bond_atom[i][m], me, update->ntimestep);
         continue;
       }
-      atom1 = domain->closest_image(i,atom1);
+      atom1 = domain->closest_image(i, atom1);
       if (newton_bond || i < atom1) {
         if (nbondlist == maxbond) {
           maxbond += DELTA;
-          memory->grow(bondlist,maxbond,3,"neigh_topo:bondlist");
+          memory->grow(bondlist, maxbond, 3, "neigh_topo:bondlist");
         }
         bondlist[nbondlist][0] = i;
         bondlist[nbondlist][1] = atom1;
@@ -80,7 +79,6 @@ void NTopoBondAll::build()
   if (lostbond == Thermo::IGNORE) return;
 
   int all;
-  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
-  if (all && (me == 0))
-    error->warning(FLERR,"Bond atoms missing at step {}",update->ntimestep);
+  MPI_Allreduce(&nmissing, &all, 1, MPI_INT, MPI_SUM, world);
+  if (all && (me == 0)) error->warning(FLERR, "Bond atoms missing at step {}", update->ntimestep);
 }
diff --git a/src/ntopo_bond_partial.cpp b/src/ntopo_bond_partial.cpp
index 851703776b..de6d0bf151 100644
--- a/src/ntopo_bond_partial.cpp
+++ b/src/ntopo_bond_partial.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -15,14 +14,13 @@
 #include "ntopo_bond_partial.h"
 
 #include "atom.h"
-#include "force.h"
 #include "domain.h"
-#include "update.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "output.h"
 #include "thermo.h"
-#include "memory.h"
-#include "error.h"
-
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
@@ -39,7 +37,7 @@ NTopoBondPartial::NTopoBondPartial(LAMMPS *lmp) : NTopo(lmp)
 
 void NTopoBondPartial::build()
 {
-  int i,m,atom1;
+  int i, m, atom1;
 
   int nlocal = atom->nlocal;
   int *num_bond = atom->num_bond;
@@ -59,16 +57,17 @@ void NTopoBondPartial::build()
       if (atom1 == -1) {
         nmissing++;
         if (lostbond == Thermo::ERROR)
-          error->one(FLERR,"Bond atoms {} {} missing on "
-                                       "proc {} at step {}",tag[i],
-                                       bond_atom[i][m],me,update->ntimestep);
+          error->one(FLERR,
+                     "Bond atoms {} {} missing on "
+                     "proc {} at step {}",
+                     tag[i], bond_atom[i][m], me, update->ntimestep);
         continue;
       }
-      atom1 = domain->closest_image(i,atom1);
+      atom1 = domain->closest_image(i, atom1);
       if (newton_bond || i < atom1) {
         if (nbondlist == maxbond) {
           maxbond += DELTA;
-          memory->grow(bondlist,maxbond,3,"neigh_topo:bondlist");
+          memory->grow(bondlist, maxbond, 3, "neigh_topo:bondlist");
         }
         bondlist[nbondlist][0] = i;
         bondlist[nbondlist][1] = atom1;
@@ -81,7 +80,6 @@ void NTopoBondPartial::build()
   if (lostbond == Thermo::IGNORE) return;
 
   int all;
-  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
-  if (all && (me == 0))
-    error->warning(FLERR,"Bond atoms missing at step {}",update->ntimestep);
+  MPI_Allreduce(&nmissing, &all, 1, MPI_INT, MPI_SUM, world);
+  if (all && (me == 0)) error->warning(FLERR, "Bond atoms missing at step {}", update->ntimestep);
 }
diff --git a/src/reader.cpp b/src/reader.cpp
index eb8cd9ffb6..c7b99260e7 100644
--- a/src/reader.cpp
+++ b/src/reader.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -41,19 +40,19 @@ void Reader::open_file(const std::string &file)
   if (platform::has_compress_extension(file)) {
     compressed = true;
     fp = platform::compressed_read(file);
-    if (!fp) error->one(FLERR,"Cannot open compressed file for reading");
+    if (!fp) error->one(FLERR, "Cannot open compressed file for reading");
   } else {
     compressed = false;
     if (utils::strmatch(file, "\\.bin$")) {
       binary = true;
-      fp = fopen(file.c_str(),"rb");
+      fp = fopen(file.c_str(), "rb");
     } else {
-      fp = fopen(file.c_str(),"r");
+      fp = fopen(file.c_str(), "r");
       binary = false;
     }
   }
 
-  if (!fp) error->one(FLERR,"Cannot open file {}: {}", file, utils::getsyserror());
+  if (!fp) error->one(FLERR, "Cannot open file {}: {}", file, utils::getsyserror());
 }
 
 /* ----------------------------------------------------------------------
@@ -64,8 +63,10 @@ void Reader::open_file(const std::string &file)
 void Reader::close_file()
 {
   if (fp == nullptr) return;
-  if (compressed) platform::pclose(fp);
-  else fclose(fp);
+  if (compressed)
+    platform::pclose(fp);
+  else
+    fclose(fp);
   fp = nullptr;
 }
 
@@ -73,8 +74,7 @@ void Reader::close_file()
    detect unused arguments
 ------------------------------------------------------------------------- */
 
-void Reader::settings(int narg, char** /*args*/)
+void Reader::settings(int narg, char ** /*args*/)
 {
-  if (narg > 0)
-    error->all(FLERR,"Illegal read_dump command");
+  if (narg > 0) error->all(FLERR, "Illegal read_dump command");
 }
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index e9f610fe31..2ce28f01e4 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -34,41 +33,39 @@ using namespace LAMMPS_NS;
 
 void WriteDump::command(int narg, char **arg)
 {
-  if (narg < 3) error->all(FLERR,"Illegal write_dump command");
+  if (narg < 3) error->all(FLERR, "Illegal write_dump command");
 
   // modindex = index in args of "modify" keyword
   // will be narg if "modify" is not present
 
   int modindex;
   for (modindex = 0; modindex < narg; modindex++)
-    if (strcmp(arg[modindex],"modify") == 0) break;
+    if (strcmp(arg[modindex], "modify") == 0) break;
 
   // create the Dump instance
   // create dump command line with extra required args
 
-  auto dumpargs = new char*[modindex+2];
-  dumpargs[0] = (char *) "WRITE_DUMP"; // dump id
-  dumpargs[1] = arg[0];                // group
-  dumpargs[2] = arg[1];                // dump style
-  std::string ntimestep = std::to_string(MAX(update->ntimestep,1));
-  dumpargs[3] = (char *) ntimestep.c_str();          // dump frequency
+  auto dumpargs = new char *[modindex + 2];
+  dumpargs[0] = (char *) "WRITE_DUMP";    // dump id
+  dumpargs[1] = arg[0];                   // group
+  dumpargs[2] = arg[1];                   // dump style
+  std::string ntimestep = std::to_string(MAX(update->ntimestep, 1));
+  dumpargs[3] = (char *) ntimestep.c_str();    // dump frequency
 
-  for (int i = 2; i < modindex; ++i) dumpargs[i+2] = arg[i];
+  for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i];
 
-  Dump *dump = output->add_dump(modindex+2, dumpargs);
-  if (modindex < narg) dump->modify_params(narg-modindex-1,&arg[modindex+1]);
+  Dump *dump = output->add_dump(modindex + 2, dumpargs);
+  if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]);
 
   // write out one frame and then delete the dump again
   // set multifile_override for DumpImage so that filename needs no "*"
 
-  if (strcmp(arg[1],"image") == 0)
-    (dynamic_cast<DumpImage *>( dump))->multifile_override = 1;
+  if (strcmp(arg[1], "image") == 0) (dynamic_cast<DumpImage *>(dump))->multifile_override = 1;
 
-  if (strcmp(arg[1],"cfg") == 0)
-    (dynamic_cast<DumpCFG *>( dump))->multifile_override = 1;
+  if (strcmp(arg[1], "cfg") == 0) (dynamic_cast<DumpCFG *>(dump))->multifile_override = 1;
 
   if ((update->first_update == 0) && (comm->me == 0))
-    error->warning(FLERR,"Calling write_dump before a full system init.");
+    error->warning(FLERR, "Calling write_dump before a full system init.");
 
   dump->init();
   dump->write();

From 7d3d986d184437bb242fb384ac249ae4d3decce0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 22 May 2022 14:03:20 -0400
Subject: [PATCH 190/585] download, build, and link a missing jpeg library with
 CMake

---
 cmake/CMakeLists.libjpeg | 1482 ++++++++++++++++++++++++++++++++++++++
 cmake/CMakeLists.txt     |   16 +-
 2 files changed, 1497 insertions(+), 1 deletion(-)
 create mode 100644 cmake/CMakeLists.libjpeg

diff --git a/cmake/CMakeLists.libjpeg b/cmake/CMakeLists.libjpeg
new file mode 100644
index 0000000000..f03eba40aa
--- /dev/null
+++ b/cmake/CMakeLists.libjpeg
@@ -0,0 +1,1482 @@
+cmake_minimum_required(VERSION 3.10)
+# When using CMake 3.4 and later, don't export symbols from executables unless
+# the CMAKE_ENABLE_EXPORTS variable is set.
+if(POLICY CMP0065)
+  cmake_policy(SET CMP0065 NEW)
+endif()
+if (POLICY CMP0077)
+  cmake_policy(SET CMP0077 NEW)
+endif()
+if(CMAKE_EXECUTABLE_SUFFIX)
+  set(CMAKE_EXECUTABLE_SUFFIX_TMP ${CMAKE_EXECUTABLE_SUFFIX})
+endif()
+
+project(libjpeg-turbo C)
+set(VERSION 2.1.3)
+set(COPYRIGHT_YEAR "1991-2022")
+string(REPLACE "." ";" VERSION_TRIPLET ${VERSION})
+list(GET VERSION_TRIPLET 0 VERSION_MAJOR)
+list(GET VERSION_TRIPLET 1 VERSION_MINOR)
+list(GET VERSION_TRIPLET 2 VERSION_REVISION)
+function(pad_number NUMBER OUTPUT_LEN)
+  string(LENGTH "${${NUMBER}}" INPUT_LEN)
+  if(INPUT_LEN LESS OUTPUT_LEN)
+    math(EXPR ZEROES "${OUTPUT_LEN} - ${INPUT_LEN} - 1")
+    set(NUM ${${NUMBER}})
+    foreach(C RANGE ${ZEROES})
+      set(NUM "0${NUM}")
+    endforeach()
+    set(${NUMBER} ${NUM} PARENT_SCOPE)
+  endif()
+endfunction()
+pad_number(VERSION_MINOR 3)
+pad_number(VERSION_REVISION 3)
+set(LIBJPEG_TURBO_VERSION_NUMBER ${VERSION_MAJOR}${VERSION_MINOR}${VERSION_REVISION})
+
+# CMake 3.14 and later sets CMAKE_MACOSX_BUNDLE to TRUE by default when
+# CMAKE_SYSTEM_NAME is iOS, tvOS, or watchOS, which breaks the libjpeg-turbo
+# build.  (Specifically, when CMAKE_MACOSX_BUNDLE is TRUE, executables for
+# Apple platforms are built as application bundles, which causes CMake to
+# complain that our install() directives for executables do not specify a
+# BUNDLE DESTINATION.  Even if CMake did not complain, building executables as
+# application bundles would break our iOS packages.)
+set(CMAKE_MACOSX_BUNDLE FALSE)
+
+string(TIMESTAMP DEFAULT_BUILD "%Y%m%d")
+set(BUILD ${DEFAULT_BUILD} CACHE STRING "Build string (default: ${DEFAULT_BUILD})")
+
+# NOTE: On Windows, this does nothing except when using MinGW or Cygwin.
+# CMAKE_BUILD_TYPE has no meaning in Visual Studio, and it always defaults to
+# Debug when using NMake.
+if(NOT CMAKE_BUILD_TYPE)
+  set(CMAKE_BUILD_TYPE Release)
+endif()
+message(STATUS "CMAKE_BUILD_TYPE = ${CMAKE_BUILD_TYPE}")
+
+message(STATUS "VERSION = ${VERSION}, BUILD = ${BUILD}")
+
+include(cmakescripts/PackageInfo.cmake)
+
+# Detect CPU type and whether we're building 64-bit or 32-bit code
+math(EXPR BITS "${CMAKE_SIZEOF_VOID_P} * 8")
+string(TOLOWER ${CMAKE_SYSTEM_PROCESSOR} CMAKE_SYSTEM_PROCESSOR_LC)
+set(COUNT 1)
+foreach(ARCH ${CMAKE_OSX_ARCHITECTURES})
+  if(COUNT GREATER 1)
+    message(FATAL_ERROR "The libjpeg-turbo build system does not support multiple values in CMAKE_OSX_ARCHITECTURES.")
+  endif()
+  math(EXPR COUNT "${COUNT}+1")
+endforeach()
+if(CMAKE_SYSTEM_PROCESSOR_LC MATCHES "x86_64" OR
+  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "amd64" OR
+  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "i[0-9]86" OR
+  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "x86" OR
+  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "ia32")
+  if(BITS EQUAL 64 OR CMAKE_C_COMPILER_ABI MATCHES "ELF X32")
+    set(CPU_TYPE x86_64)
+  else()
+    set(CPU_TYPE i386)
+  endif()
+  if(NOT CMAKE_SYSTEM_PROCESSOR STREQUAL ${CPU_TYPE})
+    set(CMAKE_SYSTEM_PROCESSOR ${CPU_TYPE})
+  endif()
+elseif(CMAKE_SYSTEM_PROCESSOR_LC STREQUAL "aarch64" OR
+  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "^arm")
+  if(BITS EQUAL 64)
+    set(CPU_TYPE arm64)
+  else()
+    set(CPU_TYPE arm)
+  endif()
+elseif(CMAKE_SYSTEM_PROCESSOR_LC MATCHES "^ppc" OR
+  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "^powerpc")
+  set(CPU_TYPE powerpc)
+else()
+  set(CPU_TYPE ${CMAKE_SYSTEM_PROCESSOR_LC})
+endif()
+if(CMAKE_OSX_ARCHITECTURES MATCHES "x86_64" OR
+  CMAKE_OSX_ARCHITECTURES MATCHES "arm64" OR
+  CMAKE_OSX_ARCHITECTURES MATCHES "i386")
+  set(CPU_TYPE ${CMAKE_OSX_ARCHITECTURES})
+endif()
+if(CMAKE_OSX_ARCHITECTURES MATCHES "ppc")
+  set(CPU_TYPE powerpc)
+endif()
+if(MSVC_IDE AND CMAKE_GENERATOR_PLATFORM MATCHES "arm64")
+  set(CPU_TYPE arm64)
+endif()
+
+message(STATUS "${BITS}-bit build (${CPU_TYPE})")
+
+macro(report_directory var)
+  if(CMAKE_INSTALL_${var} STREQUAL CMAKE_INSTALL_FULL_${var})
+    message(STATUS "CMAKE_INSTALL_${var} = ${CMAKE_INSTALL_${var}}")
+  else()
+    message(STATUS "CMAKE_INSTALL_${var} = ${CMAKE_INSTALL_${var}} (${CMAKE_INSTALL_FULL_${var}})")
+  endif()
+  mark_as_advanced(CLEAR CMAKE_INSTALL_${var})
+endmacro()
+
+set(DIRLIST "BINDIR;DATAROOTDIR;DOCDIR;INCLUDEDIR;LIBDIR")
+if(UNIX)
+  list(APPEND DIRLIST "MANDIR")
+endif()
+foreach(dir ${DIRLIST})
+  report_directory(${dir})
+endforeach()
+
+
+###############################################################################
+# CONFIGURATION OPTIONS
+###############################################################################
+
+macro(boolean_number var)
+  if(${var})
+    set(${var} 1 ${ARGN})
+  else()
+    set(${var} 0 ${ARGN})
+  endif()
+endmacro()
+
+option(ENABLE_SHARED "Build shared libraries" FALSE)
+boolean_number(ENABLE_SHARED)
+option(ENABLE_STATIC "Build static libraries" TRUE)
+boolean_number(ENABLE_STATIC)
+option(REQUIRE_SIMD "Generate a fatal error if SIMD extensions are not available for this platform (default is to fall back to a non-SIMD build)" FALSE)
+boolean_number(REQUIRE_SIMD)
+option(WITH_12BIT "Encode/decode JPEG images with 12-bit samples (implies WITH_ARITH_DEC=0 WITH_ARITH_ENC=0 WITH_JAVA=0 WITH_SIMD=0 WITH_TURBOJPEG=0 )" FALSE)
+boolean_number(WITH_12BIT)
+option(WITH_ARITH_DEC "Include arithmetic decoding support when emulating the libjpeg v6b API/ABI" TRUE)
+boolean_number(WITH_ARITH_DEC)
+option(WITH_ARITH_ENC "Include arithmetic encoding support when emulating the libjpeg v6b API/ABI" TRUE)
+boolean_number(WITH_ARITH_ENC)
+if(CMAKE_C_COMPILER_ABI MATCHES "ELF X32")
+  set(WITH_JAVA 0)
+else()
+  option(WITH_JAVA "Build Java wrapper for the TurboJPEG API library (implies ENABLE_SHARED=1)" FALSE)
+  boolean_number(WITH_JAVA)
+endif()
+option(WITH_JPEG7 "Emulate libjpeg v7 API/ABI (this makes ${CMAKE_PROJECT_NAME} backward-incompatible with libjpeg v6b)" FALSE)
+boolean_number(WITH_JPEG7)
+option(WITH_JPEG8 "Emulate libjpeg v8 API/ABI (this makes ${CMAKE_PROJECT_NAME} backward-incompatible with libjpeg v6b)" FALSE)
+boolean_number(WITH_JPEG8)
+option(WITH_MEM_SRCDST "Include in-memory source/destination manager functions when emulating the libjpeg v6b or v7 API/ABI" TRUE)
+boolean_number(WITH_MEM_SRCDST)
+option(WITH_SIMD "Include SIMD extensions, if available for this platform" FALSE)
+boolean_number(WITH_SIMD)
+option(WITH_TURBOJPEG "Include the TurboJPEG API library and associated test programs" FALSE)
+boolean_number(WITH_TURBOJPEG)
+option(WITH_FUZZ "Build fuzz targets" FALSE)
+
+macro(report_option var desc)
+  if(${var})
+    message(STATUS "${desc} enabled (${var} = ${${var}})")
+  else()
+    message(STATUS "${desc} disabled (${var} = ${${var}})")
+  endif()
+endmacro()
+
+if(WITH_JAVA)
+  set(ENABLE_SHARED 1)
+endif()
+
+# Explicitly setting CMAKE_POSITION_INDEPENDENT_CODE=FALSE disables PIC for all
+# targets, which will cause the shared library builds to fail.  Thus, if shared
+# libraries are enabled and CMAKE_POSITION_INDEPENDENT_CODE is explicitly set
+# to FALSE, we need to unset it, thus restoring the default behavior
+# (automatically using PIC for shared library targets.)
+if(DEFINED CMAKE_POSITION_INDEPENDENT_CODE AND
+  NOT CMAKE_POSITION_INDEPENDENT_CODE AND ENABLE_SHARED)
+  unset(CMAKE_POSITION_INDEPENDENT_CODE CACHE)
+endif()
+
+report_option(ENABLE_SHARED "Shared libraries")
+report_option(ENABLE_STATIC "Static libraries")
+
+if(ENABLE_SHARED)
+  set(CMAKE_INSTALL_RPATH ${CMAKE_INSTALL_FULL_LIBDIR})
+endif()
+
+if(WITH_JPEG8 OR WITH_JPEG7)
+  set(WITH_ARITH_ENC 1)
+  set(WITH_ARITH_DEC 1)
+endif()
+if(WITH_JPEG8)
+  set(WITH_MEM_SRCDST 0)
+endif()
+
+if(WITH_12BIT)
+  set(WITH_ARITH_DEC 0)
+  set(WITH_ARITH_ENC 0)
+  set(WITH_JAVA 0)
+  set(WITH_SIMD 0)
+  set(WITH_TURBOJPEG 0)
+  set(BITS_IN_JSAMPLE 12)
+else()
+  set(BITS_IN_JSAMPLE 8)
+endif()
+report_option(WITH_12BIT "12-bit JPEG support")
+
+if(WITH_ARITH_DEC)
+  set(D_ARITH_CODING_SUPPORTED 1)
+endif()
+if(NOT WITH_12BIT)
+  report_option(WITH_ARITH_DEC "Arithmetic decoding support")
+endif()
+
+if(WITH_ARITH_ENC)
+  set(C_ARITH_CODING_SUPPORTED 1)
+endif()
+if(NOT WITH_12BIT)
+  report_option(WITH_ARITH_ENC "Arithmetic encoding support")
+endif()
+
+if(NOT WITH_12BIT)
+  report_option(WITH_TURBOJPEG "TurboJPEG API library")
+  report_option(WITH_JAVA "TurboJPEG Java wrapper")
+endif()
+
+if(WITH_MEM_SRCDST)
+  set(MEM_SRCDST_SUPPORTED 1)
+  set(MEM_SRCDST_FUNCTIONS "global:  jpeg_mem_dest;  jpeg_mem_src;")
+endif()
+if(NOT WITH_JPEG8)
+  report_option(WITH_MEM_SRCDST "In-memory source/destination managers")
+endif()
+
+set(SO_AGE 2)
+if(WITH_MEM_SRCDST)
+  set(SO_AGE 3)
+endif()
+
+if(WITH_JPEG8)
+  set(JPEG_LIB_VERSION 80)
+elseif(WITH_JPEG7)
+  set(JPEG_LIB_VERSION 70)
+else()
+  set(JPEG_LIB_VERSION 62)
+endif()
+
+math(EXPR JPEG_LIB_VERSION_DIV10 "${JPEG_LIB_VERSION} / 10")
+math(EXPR JPEG_LIB_VERSION_MOD10 "${JPEG_LIB_VERSION} % 10")
+if(JPEG_LIB_VERSION STREQUAL "62")
+  set(DEFAULT_SO_MAJOR_VERSION ${JPEG_LIB_VERSION})
+else()
+  set(DEFAULT_SO_MAJOR_VERSION ${JPEG_LIB_VERSION_DIV10})
+endif()
+if(JPEG_LIB_VERSION STREQUAL "80")
+  set(DEFAULT_SO_MINOR_VERSION 2)
+else()
+  set(DEFAULT_SO_MINOR_VERSION 0)
+endif()
+
+# This causes SO_MAJOR_VERSION/SO_MINOR_VERSION to reset to defaults if
+# WITH_JPEG7 or WITH_JPEG8 has changed.
+if((DEFINED WITH_JPEG7_INT AND NOT WITH_JPEG7 EQUAL WITH_JPEG7_INT) OR
+  (DEFINED WITH_JPEG8_INT AND NOT WITH_JPEG8 EQUAL WITH_JPEG8_INT))
+  set(FORCE_SO_VERSION "FORCE")
+endif()
+set(WITH_JPEG7_INT ${WITH_JPEG7} CACHE INTERNAL "")
+set(WITH_JPEG8_INT ${WITH_JPEG8} CACHE INTERNAL "")
+
+set(SO_MAJOR_VERSION ${DEFAULT_SO_MAJOR_VERSION} CACHE STRING
+  "Major version of the libjpeg API shared library (default: ${DEFAULT_SO_MAJOR_VERSION})"
+  ${FORCE_SO_VERSION})
+set(SO_MINOR_VERSION ${DEFAULT_SO_MINOR_VERSION} CACHE STRING
+  "Minor version of the libjpeg API shared library (default: ${DEFAULT_SO_MINOR_VERSION})"
+  ${FORCE_SO_VERSION})
+
+set(JPEG_LIB_VERSION_DECIMAL "${JPEG_LIB_VERSION_DIV10}.${JPEG_LIB_VERSION_MOD10}")
+message(STATUS "Emulating libjpeg API/ABI v${JPEG_LIB_VERSION_DECIMAL} (WITH_JPEG7 = ${WITH_JPEG7}, WITH_JPEG8 = ${WITH_JPEG8})")
+message(STATUS "libjpeg API shared library version = ${SO_MAJOR_VERSION}.${SO_AGE}.${SO_MINOR_VERSION}")
+
+# Because the TurboJPEG API library uses versioned symbols and changes the
+# names of functions whenever they are modified in a backward-incompatible
+# manner, it is always backward-ABI-compatible with itself, so the major and
+# minor SO versions don't change.  However, we increase the middle number (the
+# SO "age") whenever functions are added to the API.
+set(TURBOJPEG_SO_MAJOR_VERSION 0)
+set(TURBOJPEG_SO_AGE 2)
+set(TURBOJPEG_SO_VERSION 0.${TURBOJPEG_SO_AGE}.0)
+
+
+###############################################################################
+# COMPILER SETTINGS
+###############################################################################
+
+if(MSVC)
+  option(WITH_CRT_DLL
+    "Link all ${CMAKE_PROJECT_NAME} libraries and executables with the C run-time DLL (msvcr*.dll) instead of the static C run-time library (libcmt*.lib.)  The default is to use the C run-time DLL only with the libraries and executables that need it."
+    FALSE)
+  if(NOT WITH_CRT_DLL)
+    # Use the static C library for all build types
+    foreach(var CMAKE_C_FLAGS CMAKE_C_FLAGS_DEBUG CMAKE_C_FLAGS_RELEASE
+      CMAKE_C_FLAGS_MINSIZEREL CMAKE_C_FLAGS_RELWITHDEBINFO)
+      if(${var} MATCHES "/MD")
+        string(REGEX REPLACE "/MD" "/MT" ${var} "${${var}}")
+      endif()
+    endforeach()
+  endif()
+  add_definitions(-D_CRT_NONSTDC_NO_WARNINGS)
+endif()
+
+if(CMAKE_COMPILER_IS_GNUCC OR CMAKE_C_COMPILER_ID STREQUAL "Clang")
+  # Use the maximum optimization level for release builds
+  foreach(var CMAKE_C_FLAGS_RELEASE CMAKE_C_FLAGS_RELWITHDEBINFO)
+    if(${var} MATCHES "-O2")
+      string(REGEX REPLACE "-O2" "-O3" ${var} "${${var}}")
+    endif()
+  endforeach()
+endif()
+
+if(CMAKE_SYSTEM_NAME STREQUAL "SunOS")
+  if(CMAKE_C_COMPILER_ID MATCHES "SunPro")
+    # Use the maximum optimization level for release builds
+    foreach(var CMAKE_C_FLAGS_RELEASE CMAKE_C_FLAGS_RELWITHDEBINFO)
+      if(${var} MATCHES "-xO3")
+        string(REGEX REPLACE "-xO3" "-xO5" ${var} "${${var}}")
+      endif()
+      if(${var} MATCHES "-xO2")
+        string(REGEX REPLACE "-xO2" "-xO5" ${var} "${${var}}")
+      endif()
+    endforeach()
+  endif()
+endif()
+
+string(TOUPPER ${CMAKE_BUILD_TYPE} CMAKE_BUILD_TYPE_UC)
+
+set(EFFECTIVE_C_FLAGS "${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE_UC}}")
+message(STATUS "Compiler flags = ${EFFECTIVE_C_FLAGS}")
+
+set(EFFECTIVE_LD_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS_${CMAKE_BUILD_TYPE_UC}}")
+message(STATUS "Linker flags = ${EFFECTIVE_LD_FLAGS}")
+
+include(CheckCSourceCompiles)
+include(CheckIncludeFiles)
+include(CheckTypeSize)
+
+check_type_size("size_t" SIZE_T)
+check_type_size("unsigned long" UNSIGNED_LONG)
+
+if(SIZE_T EQUAL UNSIGNED_LONG)
+  check_c_source_compiles("int main(int argc, char **argv) { unsigned long a = argc;  return __builtin_ctzl(a); }"
+    HAVE_BUILTIN_CTZL)
+endif()
+if(MSVC)
+  check_include_files("intrin.h" HAVE_INTRIN_H)
+endif()
+
+if(UNIX)
+  if(CMAKE_CROSSCOMPILING)
+    set(RIGHT_SHIFT_IS_UNSIGNED 0)
+  else()
+    include(CheckCSourceRuns)
+    check_c_source_runs("
+      #include <stdio.h>
+      #include <stdlib.h>
+      int is_shifting_signed (long arg) {
+        long res = arg >> 4;
+        if (res == -0x7F7E80CL)
+          return 1; /* right shift is signed */
+        /* see if unsigned-shift hack will fix it. */
+        /* we can't just test exact value since it depends on width of long... */
+        res |= (~0L) << (32-4);
+        if (res == -0x7F7E80CL)
+          return 0; /* right shift is unsigned */
+        printf(\"Right shift isn't acting as I expect it to.\\\\n\");
+        printf(\"I fear the JPEG software will not work at all.\\\\n\\\\n\");
+        return 0; /* try it with unsigned anyway */
+      }
+      int main (void) {
+        exit(is_shifting_signed(-0x7F7E80B1L));
+      }" RIGHT_SHIFT_IS_UNSIGNED)
+  endif()
+endif()
+
+if(MSVC)
+  set(INLINE_OPTIONS "__inline;inline")
+else()
+  set(INLINE_OPTIONS "__inline__;inline")
+endif()
+option(FORCE_INLINE "Force function inlining" TRUE)
+boolean_number(FORCE_INLINE)
+if(FORCE_INLINE)
+  if(MSVC)
+    list(INSERT INLINE_OPTIONS 0 "__forceinline")
+  else()
+    list(INSERT INLINE_OPTIONS 0 "inline __attribute__((always_inline))")
+    list(INSERT INLINE_OPTIONS 0 "__inline__ __attribute__((always_inline))")
+  endif()
+endif()
+foreach(inline ${INLINE_OPTIONS})
+  check_c_source_compiles("${inline} static int foo(void) { return 0; } int main(void) { return foo(); }"
+    INLINE_WORKS)
+  if(INLINE_WORKS)
+    set(INLINE ${inline})
+    break()
+  endif()
+endforeach()
+if(NOT INLINE_WORKS)
+  message(FATAL_ERROR "Could not determine how to inline functions.")
+endif()
+message(STATUS "INLINE = ${INLINE} (FORCE_INLINE = ${FORCE_INLINE})")
+
+if(WITH_TURBOJPEG)
+  if(MSVC)
+    set(THREAD_LOCAL "__declspec(thread)")
+  else()
+    set(THREAD_LOCAL "__thread")
+  endif()
+  check_c_source_compiles("${THREAD_LOCAL} int i;  int main(void) { i = 0;  return i; }" HAVE_THREAD_LOCAL)
+  if(HAVE_THREAD_LOCAL)
+    message(STATUS "THREAD_LOCAL = ${THREAD_LOCAL}")
+  else()
+    message(WARNING "Thread-local storage is not available.  The TurboJPEG API library's global error handler will not be thread-safe.")
+    unset(THREAD_LOCAL)
+  endif()
+endif()
+
+if(UNIX AND NOT APPLE)
+  file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/conftest.map "VERS_1 { global: *; };")
+  set(CMAKE_REQUIRED_FLAGS
+    "-Wl,--version-script,${CMAKE_CURRENT_BINARY_DIR}/conftest.map")
+  check_c_source_compiles("int main(void) { return 0; }" HAVE_VERSION_SCRIPT)
+  set(CMAKE_REQUIRED_FLAGS)
+  file(REMOVE ${CMAKE_CURRENT_BINARY_DIR}/conftest.map)
+  if(HAVE_VERSION_SCRIPT)
+    message(STATUS "Linker supports GNU-style version scripts")
+    set(MAPFLAG "-Wl,--version-script,")
+    set(TJMAPFLAG "-Wl,--version-script,")
+  else()
+    message(STATUS "Linker does not support GNU-style version scripts")
+    if(CMAKE_SYSTEM_NAME STREQUAL "SunOS")
+      # The Solaris linker doesn't like our version script for the libjpeg API
+      # library, but the version script for the TurboJPEG API library should
+      # still work.
+      file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/conftest.map
+        "VERS_1 { global: foo;  local: *; }; VERS_2 { global: foo2; } VERS_1;")
+      set(CMAKE_REQUIRED_FLAGS "-Wl,-M,${CMAKE_CURRENT_BINARY_DIR}/conftest.map -shared")
+      check_c_source_compiles("int foo() { return 0; } int foo2() { return 2; }"
+        HAVE_MAPFILE)
+      set(CMAKE_REQUIRED_FLAGS)
+      file(REMOVE ${CMAKE_CURRENT_BINARY_DIR}/conftest.map)
+      if(HAVE_MAPFILE)
+        message(STATUS "Linker supports mapfiles")
+        set(TJMAPFLAG "-Wl,-M,")
+      else()
+        message(STATUS "Linker does not support mapfiles")
+      endif()
+    endif()
+  endif()
+endif()
+
+# Generate files
+if(WIN32)
+  configure_file(${CMAKE_CURRENT_SOURCE_DIR}/win/jconfig.h.in jconfig.h)
+else()
+  configure_file(jconfig.h.in jconfig.h)
+endif()
+configure_file(jconfigint.h.in jconfigint.h)
+configure_file(jversion.h.in jversion.h)
+if(UNIX)
+  configure_file(libjpeg.map.in libjpeg.map)
+endif()
+
+# Include directories and compiler definitions
+include_directories(${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR})
+
+
+###############################################################################
+# TARGETS
+###############################################################################
+
+if(CMAKE_EXECUTABLE_SUFFIX_TMP)
+  set(CMAKE_EXECUTABLE_SUFFIX ${CMAKE_EXECUTABLE_SUFFIX_TMP})
+endif()
+message(STATUS "CMAKE_EXECUTABLE_SUFFIX = ${CMAKE_EXECUTABLE_SUFFIX}")
+
+set(JPEG_SOURCES jcapimin.c jcapistd.c jccoefct.c jccolor.c jcdctmgr.c jchuff.c
+  jcicc.c jcinit.c jcmainct.c jcmarker.c jcmaster.c jcomapi.c jcparam.c
+  jcphuff.c jcprepct.c jcsample.c jctrans.c jdapimin.c jdapistd.c jdatadst.c
+  jdatasrc.c jdcoefct.c jdcolor.c jddctmgr.c jdhuff.c jdicc.c jdinput.c
+  jdmainct.c jdmarker.c jdmaster.c jdmerge.c jdphuff.c jdpostct.c jdsample.c
+  jdtrans.c jerror.c jfdctflt.c jfdctfst.c jfdctint.c jidctflt.c jidctfst.c
+  jidctint.c jidctred.c jquant1.c jquant2.c jutils.c jmemmgr.c jmemnobs.c)
+
+if(WITH_ARITH_ENC OR WITH_ARITH_DEC)
+  set(JPEG_SOURCES ${JPEG_SOURCES} jaricom.c)
+endif()
+
+if(WITH_ARITH_ENC)
+  set(JPEG_SOURCES ${JPEG_SOURCES} jcarith.c)
+endif()
+
+if(WITH_ARITH_DEC)
+  set(JPEG_SOURCES ${JPEG_SOURCES} jdarith.c)
+endif()
+
+if(WITH_SIMD)
+  add_subdirectory(simd)
+  if(NEON_INTRINSICS)
+    add_definitions(-DNEON_INTRINSICS)
+  endif()
+elseif(NOT WITH_12BIT)
+  message(STATUS "SIMD extensions: None (WITH_SIMD = ${WITH_SIMD})")
+endif()
+if(WITH_SIMD)
+  message(STATUS "SIMD extensions: ${CPU_TYPE} (WITH_SIMD = ${WITH_SIMD})")
+  if(MSVC_IDE OR XCODE)
+    set_source_files_properties(${SIMD_OBJS} PROPERTIES GENERATED 1)
+  endif()
+else()
+  add_library(simd OBJECT jsimd_none.c)
+  if(NOT WIN32 AND (CMAKE_POSITION_INDEPENDENT_CODE OR ENABLE_SHARED))
+    set_target_properties(simd PROPERTIES POSITION_INDEPENDENT_CODE 1)
+  endif()
+endif()
+
+if(WITH_JAVA)
+  add_subdirectory(java)
+endif()
+
+if(ENABLE_SHARED)
+  add_subdirectory(sharedlib)
+endif()
+
+if(ENABLE_STATIC)
+  add_library(jpeg-static STATIC ${JPEG_SOURCES} $<TARGET_OBJECTS:simd>
+    ${SIMD_OBJS})
+  if(NOT MSVC)
+    set_target_properties(jpeg-static PROPERTIES OUTPUT_NAME jpeg)
+  endif()
+endif()
+
+if(WITH_TURBOJPEG)
+  if(ENABLE_SHARED)
+    set(TURBOJPEG_SOURCES ${JPEG_SOURCES} $<TARGET_OBJECTS:simd> ${SIMD_OBJS}
+      turbojpeg.c transupp.c jdatadst-tj.c jdatasrc-tj.c rdbmp.c rdppm.c
+      wrbmp.c wrppm.c)
+    set(TJMAPFILE ${CMAKE_CURRENT_SOURCE_DIR}/turbojpeg-mapfile)
+    if(WITH_JAVA)
+      set(TURBOJPEG_SOURCES ${TURBOJPEG_SOURCES} turbojpeg-jni.c)
+      include_directories(${JAVA_INCLUDE_PATH} ${JAVA_INCLUDE_PATH2})
+      set(TJMAPFILE ${CMAKE_CURRENT_SOURCE_DIR}/turbojpeg-mapfile.jni)
+    endif()
+    if(MSVC)
+      configure_file(${CMAKE_SOURCE_DIR}/win/turbojpeg.rc.in
+        ${CMAKE_BINARY_DIR}/win/turbojpeg.rc)
+      set(TURBOJPEG_SOURCES ${TURBOJPEG_SOURCES}
+        ${CMAKE_BINARY_DIR}/win/turbojpeg.rc)
+    endif()
+    add_library(turbojpeg SHARED ${TURBOJPEG_SOURCES})
+    set_property(TARGET turbojpeg PROPERTY COMPILE_FLAGS
+      "-DBMP_SUPPORTED -DPPM_SUPPORTED")
+    if(WIN32)
+      set_target_properties(turbojpeg PROPERTIES DEFINE_SYMBOL DLLDEFINE)
+    endif()
+    if(MINGW)
+      set_target_properties(turbojpeg PROPERTIES LINK_FLAGS -Wl,--kill-at)
+    endif()
+    if(APPLE AND (NOT CMAKE_OSX_DEPLOYMENT_TARGET OR
+                  CMAKE_OSX_DEPLOYMENT_TARGET VERSION_GREATER 10.4))
+      if(NOT CMAKE_SHARED_LIBRARY_RUNTIME_C_FLAG)
+        set(CMAKE_SHARED_LIBRARY_RUNTIME_C_FLAG "-Wl,-rpath,")
+      endif()
+      set_target_properties(turbojpeg PROPERTIES MACOSX_RPATH 1)
+    endif()
+    set_target_properties(turbojpeg PROPERTIES
+      SOVERSION ${TURBOJPEG_SO_MAJOR_VERSION} VERSION ${TURBOJPEG_SO_VERSION})
+    if(TJMAPFLAG)
+      set_target_properties(turbojpeg PROPERTIES
+        LINK_FLAGS "${TJMAPFLAG}${TJMAPFILE}")
+    endif()
+
+    add_executable(tjunittest tjunittest.c tjutil.c md5/md5.c md5/md5hl.c)
+    target_link_libraries(tjunittest turbojpeg)
+
+    add_executable(tjbench tjbench.c tjutil.c)
+    target_link_libraries(tjbench turbojpeg)
+    if(UNIX)
+      target_link_libraries(tjbench m)
+    endif()
+
+    add_executable(tjexample tjexample.c)
+    target_link_libraries(tjexample turbojpeg)
+  endif()
+
+  if(ENABLE_STATIC)
+    add_library(turbojpeg-static STATIC ${JPEG_SOURCES} $<TARGET_OBJECTS:simd>
+      ${SIMD_OBJS} turbojpeg.c transupp.c jdatadst-tj.c jdatasrc-tj.c rdbmp.c
+      rdppm.c wrbmp.c wrppm.c)
+    set_property(TARGET turbojpeg-static PROPERTY COMPILE_FLAGS
+      "-DBMP_SUPPORTED -DPPM_SUPPORTED")
+    if(NOT MSVC)
+      set_target_properties(turbojpeg-static PROPERTIES OUTPUT_NAME turbojpeg)
+    endif()
+
+    add_executable(tjunittest-static tjunittest.c tjutil.c md5/md5.c
+      md5/md5hl.c)
+    target_link_libraries(tjunittest-static turbojpeg-static)
+
+    add_executable(tjbench-static tjbench.c tjutil.c)
+    target_link_libraries(tjbench-static turbojpeg-static)
+    if(UNIX)
+      target_link_libraries(tjbench-static m)
+    endif()
+  endif()
+endif()
+
+if(WIN32)
+  set(USE_SETMODE "-DUSE_SETMODE")
+endif()
+if(WITH_12BIT)
+  set(COMPILE_FLAGS "-DGIF_SUPPORTED -DPPM_SUPPORTED ${USE_SETMODE}")
+else()
+  set(COMPILE_FLAGS "-DBMP_SUPPORTED -DGIF_SUPPORTED -DPPM_SUPPORTED -DTARGA_SUPPORTED ${USE_SETMODE}")
+  set(CJPEG_BMP_SOURCES rdbmp.c rdtarga.c)
+  set(DJPEG_BMP_SOURCES wrbmp.c wrtarga.c)
+endif()
+
+if(ENABLE_STATIC)
+  add_executable(cjpeg-static cjpeg.c cdjpeg.c rdgif.c rdppm.c rdswitch.c
+    ${CJPEG_BMP_SOURCES})
+  set_property(TARGET cjpeg-static PROPERTY COMPILE_FLAGS ${COMPILE_FLAGS})
+  target_link_libraries(cjpeg-static jpeg-static)
+
+  add_executable(djpeg-static djpeg.c cdjpeg.c rdcolmap.c rdswitch.c wrgif.c
+    wrppm.c ${DJPEG_BMP_SOURCES})
+  set_property(TARGET djpeg-static PROPERTY COMPILE_FLAGS ${COMPILE_FLAGS})
+  target_link_libraries(djpeg-static jpeg-static)
+
+  add_executable(jpegtran-static jpegtran.c cdjpeg.c rdswitch.c transupp.c)
+  target_link_libraries(jpegtran-static jpeg-static)
+  set_property(TARGET jpegtran-static PROPERTY COMPILE_FLAGS "${USE_SETMODE}")
+endif()
+
+add_executable(rdjpgcom rdjpgcom.c)
+
+add_executable(wrjpgcom wrjpgcom.c)
+
+
+###############################################################################
+# TESTS
+###############################################################################
+
+if(WITH_FUZZ)
+  add_subdirectory(fuzz)
+endif()
+
+add_executable(strtest strtest.c)
+
+add_subdirectory(md5)
+
+if(MSVC_IDE OR XCODE)
+  set(OBJDIR "\${CTEST_CONFIGURATION_TYPE}/")
+else()
+  set(OBJDIR "")
+endif()
+
+enable_testing()
+
+if(WITH_12BIT)
+  set(TESTORIG testorig12.jpg)
+  set(MD5_JPEG_RGB_ISLOW 9d7369207c520d37f2c1cbfcb82b2964)
+  set(MD5_JPEG_RGB_ISLOW2 a00bd20d8ae49684640ef7177d2e0b64)
+  set(MD5_PPM_RGB_ISLOW f3301d2219783b8b3d942b7239fa50c0)
+  set(MD5_JPEG_422_IFAST_OPT 7322e3bd2f127f7de4b40d4480ce60e4)
+  set(MD5_PPM_422_IFAST 79807fa552899e66a04708f533e16950)
+  set(MD5_JPEG_440_ISLOW e25c1912e38367be505a89c410c1c2d2)
+  set(MD5_PPM_440_ISLOW e7d2e26288870cfcb30f3114ad01e380)
+  set(MD5_PPM_422M_IFAST 07737bfe8a7c1c87aaa393a0098d16b0)
+  set(MD5_JPEG_420_IFAST_Q100_PROG 9447cef4803d9b0f74bcf333cc710a29)
+  set(MD5_PPM_420_Q100_IFAST 1b3730122709f53d007255e8dfd3305e)
+  set(MD5_PPM_420M_Q100_IFAST 980a1a3c5bf9510022869d30b7d26566)
+  set(MD5_JPEG_GRAY_ISLOW 235c90707b16e2e069f37c888b2636d9)
+  set(MD5_PPM_GRAY_ISLOW 7213c10af507ad467da5578ca5ee1fca)
+  set(MD5_PPM_GRAY_ISLOW_RGB e96ee81c30a6ed422d466338bd3de65d)
+  set(MD5_JPEG_420S_IFAST_OPT 7af8e60be4d9c227ec63ac9b6630855e)
+
+  set(MD5_JPEG_3x2_FLOAT_PROG_SSE a8c17daf77b457725ec929e215b603f8)
+  set(MD5_PPM_3x2_FLOAT_SSE 42876ab9e5c2f76a87d08db5fbd57956)
+  set(MD5_JPEG_3x2_FLOAT_PROG_NO_FP_CONTRACT a8c17daf77b457725ec929e215b603f8)
+  set(MD5_PPM_3x2_FLOAT_NO_FP_CONTRACT ${MD5_PPM_3x2_FLOAT_SSE})
+  set(MD5_JPEG_3x2_FLOAT_PROG_FP_CONTRACT
+    ${MD5_JPEG_3x2_FLOAT_PROG_NO_FP_CONTRACT})
+  set(MD5_PPM_3x2_FLOAT_FP_CONTRACT ${MD5_PPM_3x2_FLOAT_SSE})
+  set(MD5_JPEG_3x2_FLOAT_PROG_387 bc6dbbefac2872f6b9d6c4a0ae60c3c0)
+  set(MD5_PPM_3x2_FLOAT_387 bcc5723c61560463ac60f772e742d092)
+  set(MD5_JPEG_3x2_FLOAT_PROG_MSVC e27840755870fa849872e58aa0cd1400)
+  set(MD5_PPM_3x2_FLOAT_MSVC 6c2880b83bb1aa41dfe330e7a9768690)
+
+  set(MD5_JPEG_3x2_IFAST_PROG 1396cc2b7185cfe943d408c9d305339e)
+  set(MD5_PPM_3x2_IFAST 3975985ef6eeb0a2cdc58daa651ccc00)
+  set(MD5_PPM_420M_ISLOW_2_1 4ca6be2a6f326ff9eaab63e70a8259c0)
+  set(MD5_PPM_420M_ISLOW_15_8 12aa9f9534c1b3d7ba047322226365eb)
+  set(MD5_PPM_420M_ISLOW_13_8 f7e22817c7b25e1393e4ec101e9d4e96)
+  set(MD5_PPM_420M_ISLOW_11_8 800a16f9f4dc9b293197bfe11be10a82)
+  set(MD5_PPM_420M_ISLOW_9_8 06b7a92a9bc69f4dc36ec40f1937d55c)
+  set(MD5_PPM_420M_ISLOW_7_8 3ec444a14a4ab4eab88ffc49c48eca43)
+  set(MD5_PPM_420M_ISLOW_3_4 3e726b7ea872445b19437d1c1d4f0d93)
+  set(MD5_PPM_420M_ISLOW_5_8 a8a771abdc94301d20ffac119b2caccd)
+  set(MD5_PPM_420M_ISLOW_1_2 b419124dd5568b085787234866102866)
+  set(MD5_PPM_420M_ISLOW_3_8 343d19015531b7bbe746124127244fa8)
+  set(MD5_PPM_420M_ISLOW_1_4 35fd59d866e44659edfa3c18db2a3edb)
+  set(MD5_PPM_420M_ISLOW_1_8 ccaed48ac0aedefda5d4abe4013f4ad7)
+  set(MD5_PPM_420_ISLOW_SKIP15_31 86664cd9dc956536409e44e244d20a97)
+  set(MD5_PPM_420_ISLOW_PROG_CROP62x62_71_71 452a21656115a163029cfba5c04fa76a)
+  set(MD5_PPM_444_ISLOW_SKIP1_6 ef63901f71ef7a75cd78253fc0914f84)
+  set(MD5_PPM_444_ISLOW_PROG_CROP98x98_13_13 15b173fb5872d9575572fbcc1b05956f)
+  set(MD5_JPEG_CROP cdb35ff4b4519392690ea040c56ea99c)
+else()
+  set(TESTORIG testorig.jpg)
+  set(MD5_JPEG_RGB_ISLOW 1d44a406f61da743b5fd31c0a9abdca3)
+  set(MD5_JPEG_RGB_ISLOW2 31d121e57b6c2934c890a7fc7763bcd4)
+  set(MD5_PPM_RGB_ISLOW 00a257f5393fef8821f2b88ac7421291)
+  set(MD5_BMP_RGB_ISLOW_565 f07d2e75073e4bb10f6c6f4d36e2e3be)
+  set(MD5_BMP_RGB_ISLOW_565D 4cfa0928ef3e6bb626d7728c924cfda4)
+  set(MD5_JPEG_422_IFAST_OPT 2540287b79d913f91665e660303ab2c8)
+  set(MD5_PPM_422_IFAST 35bd6b3f833bad23de82acea847129fa)
+  set(MD5_JPEG_440_ISLOW 538bc02bd4b4658fd85de6ece6cbeda6)
+  set(MD5_PPM_440_ISLOW 11e7eab7ef7ef3276934bb7e7b6bb377)
+  set(MD5_PPM_422M_IFAST 8dbc65323d62cca7c91ba02dd1cfa81d)
+  set(MD5_BMP_422M_IFAST_565 3294bd4d9a1f2b3d08ea6020d0db7065)
+  set(MD5_BMP_422M_IFAST_565D da98c9c7b6039511be4a79a878a9abc1)
+  set(MD5_JPEG_420_IFAST_Q100_PROG 0ba15f9dab81a703505f835f9dbbac6d)
+  set(MD5_PPM_420_Q100_IFAST 5a732542015c278ff43635e473a8a294)
+  set(MD5_PPM_420M_Q100_IFAST ff692ee9323a3b424894862557c092f1)
+  set(MD5_JPEG_GRAY_ISLOW 72b51f894b8f4a10b3ee3066770aa38d)
+  set(MD5_PPM_GRAY_ISLOW 8d3596c56eace32f205deccc229aa5ed)
+  set(MD5_PPM_GRAY_ISLOW_RGB 116424ac07b79e5e801f00508eab48ec)
+  set(MD5_BMP_GRAY_ISLOW_565 12f78118e56a2f48b966f792fedf23cc)
+  set(MD5_BMP_GRAY_ISLOW_565D bdbbd616441a24354c98553df5dc82db)
+  set(MD5_JPEG_420S_IFAST_OPT 388708217ac46273ca33086b22827ed8)
+
+  set(MD5_JPEG_3x2_FLOAT_PROG_SSE 343e3f8caf8af5986ebaf0bdc13b5c71)
+  set(MD5_PPM_3x2_FLOAT_SSE 1a75f36e5904d6fc3a85a43da9ad89bb)
+  set(MD5_JPEG_3x2_FLOAT_PROG_NO_FP_CONTRACT 9bca803d2042bd1eb03819e2bf92b3e5)
+  set(MD5_PPM_3x2_FLOAT_NO_FP_CONTRACT f6bfab038438ed8f5522fbd33595dcdc)
+  set(MD5_JPEG_3x2_FLOAT_PROG_FP_CONTRACT
+    ${MD5_JPEG_3x2_FLOAT_PROG_NO_FP_CONTRACT})
+  set(MD5_PPM_3x2_FLOAT_FP_CONTRACT 0e917a34193ef976b679a6b069b1be26)
+  set(MD5_JPEG_3x2_FLOAT_PROG_387 1657664a410e0822c924b54f6f65e6e9)
+  set(MD5_PPM_3x2_FLOAT_387 cb0a1f027f3d2917c902b5640214e025)
+  set(MD5_JPEG_3x2_FLOAT_PROG_MSVC 7999ce9cd0ee9b6c7043b7351ab7639d)
+  set(MD5_PPM_3x2_FLOAT_MSVC 28cdc448a6b75e97892f0e0f8d4b21f3)
+
+  set(MD5_JPEG_3x2_IFAST_PROG 1ee5d2c1a77f2da495f993c8c7cceca5)
+  set(MD5_PPM_3x2_IFAST fd283664b3b49127984af0a7f118fccd)
+  set(MD5_JPEG_420_ISLOW_ARI e986fb0a637a8d833d96e8a6d6d84ea1)
+  set(MD5_JPEG_444_ISLOW_PROGARI 0a8f1c8f66e113c3cf635df0a475a617)
+  set(MD5_PPM_420M_IFAST_ARI 57251da28a35b46eecb7177d82d10e0e)
+  set(MD5_JPEG_420_ISLOW 9a68f56bc76e466aa7e52f415d0f4a5f)
+  set(MD5_PPM_420M_ISLOW_2_1 9f9de8c0612f8d06869b960b05abf9c9)
+  set(MD5_PPM_420M_ISLOW_15_8 b6875bc070720b899566cc06459b63b7)
+  set(MD5_PPM_420M_ISLOW_13_8 bc3452573c8152f6ae552939ee19f82f)
+  set(MD5_PPM_420M_ISLOW_11_8 d8cc73c0aaacd4556569b59437ba00a5)
+  set(MD5_PPM_420M_ISLOW_9_8 d25e61bc7eac0002f5b393aa223747b6)
+  set(MD5_PPM_420M_ISLOW_7_8 ddb564b7c74a09494016d6cd7502a946)
+  set(MD5_PPM_420M_ISLOW_3_4 8ed8e68808c3fbc4ea764fc9d2968646)
+  set(MD5_PPM_420M_ISLOW_5_8 a3363274999da2366a024efae6d16c9b)
+  set(MD5_PPM_420M_ISLOW_1_2 e692a315cea26b988c8e8b29a5dbcd81)
+  set(MD5_PPM_420M_ISLOW_3_8 79eca9175652ced755155c90e785a996)
+  set(MD5_PPM_420M_ISLOW_1_4 79cd778f8bf1a117690052cacdd54eca)
+  set(MD5_PPM_420M_ISLOW_1_8 391b3d4aca640c8567d6f8745eb2142f)
+  set(MD5_BMP_420_ISLOW_256 4980185e3776e89bd931736e1cddeee6)
+  set(MD5_BMP_420_ISLOW_565 bf9d13e16c4923b92e1faa604d7922cb)
+  set(MD5_BMP_420_ISLOW_565D 6bde71526acc44bcff76f696df8638d2)
+  set(MD5_BMP_420M_ISLOW_565 8dc0185245353cfa32ad97027342216f)
+  set(MD5_BMP_420M_ISLOW_565D ce034037d212bc403330df6f915c161b)
+  set(MD5_PPM_420_ISLOW_SKIP15_31 c4c65c1e43d7275cd50328a61e6534f0)
+  set(MD5_PPM_420_ISLOW_ARI_SKIP16_139 087c6b123db16ac00cb88c5b590bb74a)
+  set(MD5_PPM_420_ISLOW_PROG_CROP62x62_71_71 26eb36ccc7d1f0cb80cdabb0ac8b5d99)
+  set(MD5_PPM_420_ISLOW_ARI_CROP53x53_4_4 886c6775af22370257122f8b16207e6d)
+  set(MD5_PPM_444_ISLOW_SKIP1_6 5606f86874cf26b8fcee1117a0a436a6)
+  set(MD5_PPM_444_ISLOW_PROG_CROP98x98_13_13 db87dc7ce26bcdc7a6b56239ce2b9d6c)
+  set(MD5_PPM_444_ISLOW_ARI_CROP37x37_0_0 cb57b32bd6d03e35432362f7bf184b6d)
+  set(MD5_JPEG_CROP b4197f377e621c4e9b1d20471432610d)
+endif()
+
+if(WITH_JAVA)
+  add_test(TJUnitTest
+    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
+      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
+      TJUnitTest)
+  add_test(TJUnitTest-yuv
+    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
+      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
+      TJUnitTest -yuv)
+  add_test(TJUnitTest-yuv-nopad
+    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
+      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
+      TJUnitTest -yuv -noyuvpad)
+  add_test(TJUnitTest-bi
+    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
+      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
+      TJUnitTest -bi)
+  add_test(TJUnitTest-bi-yuv
+    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
+      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
+      TJUnitTest -bi -yuv)
+  add_test(TJUnitTest-bi-yuv-nopad
+    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
+      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
+      TJUnitTest -bi -yuv -noyuvpad)
+endif()
+
+set(TEST_LIBTYPES "")
+if(ENABLE_SHARED)
+  set(TEST_LIBTYPES ${TEST_LIBTYPES} shared)
+endif()
+if(ENABLE_STATIC)
+  set(TEST_LIBTYPES ${TEST_LIBTYPES} static)
+endif()
+
+set(TESTIMAGES ${CMAKE_CURRENT_SOURCE_DIR}/testimages)
+set(MD5CMP ${CMAKE_CURRENT_BINARY_DIR}/md5/md5cmp)
+if(CMAKE_CROSSCOMPILING)
+  file(RELATIVE_PATH TESTIMAGES ${CMAKE_CURRENT_BINARY_DIR} ${TESTIMAGES})
+  file(RELATIVE_PATH MD5CMP ${CMAKE_CURRENT_BINARY_DIR} ${MD5CMP})
+endif()
+
+# The output of the floating point DCT/IDCT algorithms differs depending on the
+# type of floating point math used, so the FLOATTEST CMake variable must be
+# set in order to tell the testing system which floating point results it
+# should expect:
+#
+# sse = validate against the expected results from the libjpeg-turbo SSE SIMD
+#       extensions
+# no-fp-contract = validate against the expected results from the C code when
+#                  floating point expression contraction is disabled (the
+#                  default with Clang, with GCC when building for platforms
+#                  that lack fused multiply-add [FMA] instructions, or when
+#                  passing -ffp-contract=off to the compiler)
+# fp-contract = validate against the expected results from the C code when
+#               floating point expression contraction is enabled (the default
+#               with GCC when building for platforms that have fused multiply-
+#               add [FMA] instructions or when passing -ffp-contract=fast to
+#               the compiler)
+# 387 = validate against the expected results from the C code when the 387 FPU
+#       is being used for floating point math (which is generally the default
+#       with x86 compilers)
+# msvc = validate against the expected results from the C code when compiled
+#        with a 32-bit version of Visual C++
+
+if(CPU_TYPE STREQUAL "x86_64" OR CPU_TYPE STREQUAL "i386")
+  if(WITH_SIMD)
+    set(DEFAULT_FLOATTEST sse)
+  elseif(CPU_TYPE STREQUAL "x86_64")
+    set(DEFAULT_FLOATTEST no-fp-contract)
+  elseif(CPU_TYPE STREQUAL "i386" AND MSVC)
+    set(DEFAULT_FLOATTEST msvc)
+  # else we can't really set an intelligent default for i386.  The appropriate
+  # value could be 387, no-fp-contract, or fp-contract, depending on the
+  # compiler and compiler options.  We leave it to the user to set FLOATTEST
+  # manually.
+  endif()
+else()
+  if((CPU_TYPE STREQUAL "powerpc" OR CPU_TYPE STREQUAL "arm64") AND
+    NOT CMAKE_C_COMPILER_ID STREQUAL "Clang" AND NOT MSVC)
+    set(DEFAULT_FLOATTEST fp-contract)
+  else()
+    set(DEFAULT_FLOATTEST no-fp-contract)
+  endif()
+endif()
+
+# This causes FLOATTEST to reset to the default value if WITH_SIMD has
+# changed.
+if(DEFINED WITH_SIMD_INT AND NOT WITH_SIMD EQUAL WITH_SIMD_INT)
+  set(FORCE_FLOATTEST "FORCE")
+endif()
+set(WITH_SIMD_INT ${WITH_SIMD} CACHE INTERNAL "")
+set(FLOATTEST ${DEFAULT_FLOATTEST} CACHE STRING
+  "The type of floating point math used by the floating point DCT/IDCT algorithms.  This tells the testing system which numerical results it should expect from those tests.  [sse = libjpeg-turbo x86/x86-64 SIMD extensions, no-fp-contract = generic FPU with floating point expression contraction disabled, fp-contract = generic FPU with floating point expression contraction enabled, 387 = 387 FPU, msvc = 32-bit Visual Studio] (default = ${DEFAULT_FLOATTEST})"
+  ${FORCE_FLOATTEST})
+message(STATUS "FLOATTEST = ${FLOATTEST}")
+
+if(FLOATTEST)
+  string(TOUPPER ${FLOATTEST} FLOATTEST_UC)
+  string(REGEX REPLACE "-" "_" FLOATTEST_UC ${FLOATTEST_UC})
+  string(TOLOWER ${FLOATTEST} FLOATTEST)
+  if(NOT FLOATTEST STREQUAL "sse" AND
+    NOT FLOATTEST STREQUAL "no-fp-contract" AND
+    NOT FLOATTEST STREQUAL "fp-contract" AND NOT FLOATTEST STREQUAL "387" AND
+    NOT FLOATTEST STREQUAL "msvc")
+    message(FATAL_ERROR "\"${FLOATTEST}\" is not a valid value for FLOATTEST.")
+  endif()
+endif()
+
+foreach(libtype ${TEST_LIBTYPES})
+  if(libtype STREQUAL "static")
+    set(suffix -static)
+  endif()
+  if(WITH_TURBOJPEG)
+    add_test(tjunittest-${libtype}
+      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix})
+    add_test(tjunittest-${libtype}-alloc
+      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix} -alloc)
+    add_test(tjunittest-${libtype}-yuv
+      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix} -yuv)
+    add_test(tjunittest-${libtype}-yuv-alloc
+      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix} -yuv -alloc)
+    add_test(tjunittest-${libtype}-yuv-nopad
+      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix} -yuv -noyuvpad)
+    add_test(tjunittest-${libtype}-bmp
+      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix} -bmp)
+
+    set(MD5_PPM_GRAY_TILE 89d3ca21213d9d864b50b4e4e7de4ca6)
+    set(MD5_PPM_420_8x8_TILE 847fceab15c5b7b911cb986cf0f71de3)
+    set(MD5_PPM_420_16x16_TILE ca45552a93687e078f7137cc4126a7b0)
+    set(MD5_PPM_420_32x32_TILE d8676f1d6b68df358353bba9844f4a00)
+    set(MD5_PPM_420_64x64_TILE 4e4c1a3d7ea4bace4f868bcbe83b7050)
+    set(MD5_PPM_420_128x128_TILE f24c3429c52265832beab9df72a0ceae)
+    set(MD5_PPM_420M_8x8_TILE bc25320e1f4c31ce2e610e43e9fd173c)
+    set(MD5_PPM_420M_TILE 75ffdf14602258c5c189522af57fa605)
+    set(MD5_PPM_422_8x8_TILE d83dacd9fc73b0a6f10c09acad64eb1e)
+    set(MD5_PPM_422_16x16_TILE 35077fb610d72dd743b1eb0cbcfe10fb)
+    set(MD5_PPM_422_32x32_TILE e6902ed8a449ecc0f0d6f2bf945f65f7)
+    set(MD5_PPM_422_64x64_TILE 2b4502a8f316cedbde1da7bce3d2231e)
+    set(MD5_PPM_422_128x128_TILE f0b5617d578f5e13c8eee215d64d4877)
+    set(MD5_PPM_422M_8x8_TILE 828941d7f41cd6283abd6beffb7fd51d)
+    set(MD5_PPM_422M_TILE e877ae1324c4a280b95376f7f018172f)
+    set(MD5_PPM_444_TILE 7964e41e67cfb8d0a587c0aa4798f9c3)
+
+    # Test compressing from/decompressing to an arbitrary subregion of a larger
+    # image buffer
+    add_test(tjbench-${libtype}-tile-cp
+      ${CMAKE_COMMAND} -E copy_if_different ${TESTIMAGES}/testorig.ppm
+        testout_tile.ppm)
+    add_test(tjbench-${libtype}-tile
+      ${CMAKE_CROSSCOMPILING_EMULATOR} tjbench${suffix} testout_tile.ppm 95
+        -rgb -quiet -tile -benchtime 0.01 -warmup 0)
+    set_tests_properties(tjbench-${libtype}-tile
+      PROPERTIES DEPENDS tjbench-${libtype}-tile-cp)
+
+    foreach(tile 8 16 32 64 128)
+      add_test(tjbench-${libtype}-tile-gray-${tile}x${tile}-cmp
+        ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP} ${MD5_PPM_GRAY_TILE}
+          testout_tile_GRAY_Q95_${tile}x${tile}.ppm)
+      foreach(subsamp 420 422)
+        add_test(tjbench-${libtype}-tile-${subsamp}-${tile}x${tile}-cmp
+          ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP}
+            ${MD5_PPM_${subsamp}_${tile}x${tile}_TILE}
+            testout_tile_${subsamp}_Q95_${tile}x${tile}.ppm)
+      endforeach()
+      add_test(tjbench-${libtype}-tile-444-${tile}x${tile}-cmp
+        ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP} ${MD5_PPM_444_TILE}
+          testout_tile_444_Q95_${tile}x${tile}.ppm)
+      foreach(subsamp gray 420 422 444)
+        set_tests_properties(tjbench-${libtype}-tile-${subsamp}-${tile}x${tile}-cmp
+          PROPERTIES DEPENDS tjbench-${libtype}-tile)
+      endforeach()
+    endforeach()
+
+    add_test(tjbench-${libtype}-tilem-cp
+      ${CMAKE_COMMAND} -E copy_if_different ${TESTIMAGES}/testorig.ppm
+        testout_tilem.ppm)
+    add_test(tjbench-${libtype}-tilem
+      ${CMAKE_CROSSCOMPILING_EMULATOR} tjbench${suffix} testout_tilem.ppm 95
+        -rgb -fastupsample -quiet -tile -benchtime 0.01 -warmup 0)
+    set_tests_properties(tjbench-${libtype}-tilem
+      PROPERTIES DEPENDS tjbench-${libtype}-tilem-cp)
+
+    add_test(tjbench-${libtype}-tile-420m-8x8-cmp
+      ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP} ${MD5_PPM_420M_8x8_TILE}
+        testout_tilem_420_Q95_8x8.ppm)
+    add_test(tjbench-${libtype}-tile-422m-8x8-cmp
+      ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP} ${MD5_PPM_422M_8x8_TILE}
+        testout_tilem_422_Q95_8x8.ppm)
+    foreach(tile 16 32 64 128)
+      foreach(subsamp 420 422)
+        add_test(tjbench-${libtype}-tile-${subsamp}m-${tile}x${tile}-cmp
+          ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP}
+            ${MD5_PPM_${subsamp}M_TILE}
+            testout_tilem_${subsamp}_Q95_${tile}x${tile}.ppm)
+      endforeach()
+    endforeach()
+    foreach(tile 8 16 32 64 128)
+      foreach(subsamp 420 422)
+        set_tests_properties(tjbench-${libtype}-tile-${subsamp}m-${tile}x${tile}-cmp
+          PROPERTIES DEPENDS tjbench-${libtype}-tilem)
+      endforeach()
+    endforeach()
+  endif()
+
+  # These tests are carefully crafted to provide full coverage of as many of
+  # the underlying algorithms as possible (including all of the
+  # SIMD-accelerated ones.)
+
+  macro(add_bittest PROG NAME ARGS OUTFILE INFILE MD5SUM)
+    add_test(${PROG}-${libtype}-${NAME}
+      ${CMAKE_CROSSCOMPILING_EMULATOR} ${PROG}${suffix} ${ARGS}
+        -outfile ${OUTFILE} ${INFILE})
+    add_test(${PROG}-${libtype}-${NAME}-cmp
+      ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP} ${MD5SUM} ${OUTFILE})
+    set_tests_properties(${PROG}-${libtype}-${NAME}-cmp PROPERTIES
+      DEPENDS ${PROG}-${libtype}-${NAME})
+    if(${ARGC} GREATER 6)
+      set(DEPENDS ${ARGN})
+      set_tests_properties(${PROG}-${libtype}-${NAME} PROPERTIES
+        DEPENDS ${DEPENDS})
+    endif()
+  endmacro()
+
+  # CC: null  SAMP: fullsize  FDCT: islow  ENT: huff
+  add_bittest(cjpeg rgb-islow "-rgb;-dct;int;-icc;${TESTIMAGES}/test1.icc"
+    testout_rgb_islow.jpg ${TESTIMAGES}/testorig.ppm
+    ${MD5_JPEG_RGB_ISLOW})
+
+  # CC: null  SAMP: fullsize  IDCT: islow  ENT: huff
+  add_bittest(djpeg rgb-islow "-dct;int;-ppm;-icc;testout_rgb_islow.icc"
+    testout_rgb_islow.ppm testout_rgb_islow.jpg
+    ${MD5_PPM_RGB_ISLOW} cjpeg-${libtype}-rgb-islow)
+
+  add_test(djpeg-${libtype}-rgb-islow-icc-cmp
+    ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP}
+      b06a39d730129122e85c1363ed1bbc9e testout_rgb_islow.icc)
+  set_tests_properties(djpeg-${libtype}-rgb-islow-icc-cmp PROPERTIES
+    DEPENDS djpeg-${libtype}-rgb-islow)
+
+  add_bittest(jpegtran icc "-copy;all;-icc;${TESTIMAGES}/test2.icc"
+    testout_rgb_islow2.jpg testout_rgb_islow.jpg
+    ${MD5_JPEG_RGB_ISLOW2} cjpeg-${libtype}-rgb-islow)
+
+  if(NOT WITH_12BIT)
+    # CC: RGB->RGB565  SAMP: fullsize  IDCT: islow  ENT: huff
+    add_bittest(djpeg rgb-islow-565 "-dct;int;-rgb565;-dither;none;-bmp"
+      testout_rgb_islow_565.bmp testout_rgb_islow.jpg
+      ${MD5_BMP_RGB_ISLOW_565} cjpeg-${libtype}-rgb-islow)
+
+    # CC: RGB->RGB565 (dithered)  SAMP: fullsize  IDCT: islow  ENT: huff
+    add_bittest(djpeg rgb-islow-565D "-dct;int;-rgb565;-bmp"
+      testout_rgb_islow_565D.bmp testout_rgb_islow.jpg
+      ${MD5_BMP_RGB_ISLOW_565D} cjpeg-${libtype}-rgb-islow)
+  endif()
+
+  # CC: RGB->YCC  SAMP: fullsize/h2v1  FDCT: ifast  ENT: 2-pass huff
+  add_bittest(cjpeg 422-ifast-opt "-sample;2x1;-dct;fast;-opt"
+    testout_422_ifast_opt.jpg ${TESTIMAGES}/testorig.ppm
+    ${MD5_JPEG_422_IFAST_OPT})
+
+  # CC: YCC->RGB  SAMP: fullsize/h2v1 fancy  IDCT: ifast  ENT: huff
+  add_bittest(djpeg 422-ifast "-dct;fast"
+    testout_422_ifast.ppm testout_422_ifast_opt.jpg
+    ${MD5_PPM_422_IFAST} cjpeg-${libtype}-422-ifast-opt)
+
+  # CC: RGB->YCC  SAMP: fullsize/h1v2  FDCT: islow  ENT: huff
+  add_bittest(cjpeg 440-islow "-sample;1x2;-dct;int"
+    testout_440_islow.jpg ${TESTIMAGES}/testorig.ppm
+    ${MD5_JPEG_440_ISLOW})
+
+  # CC: YCC->RGB  SAMP: fullsize/h1v2 fancy  IDCT: islow  ENT: huff
+  add_bittest(djpeg 440-islow "-dct;int"
+    testout_440_islow.ppm testout_440_islow.jpg
+    ${MD5_PPM_440_ISLOW} cjpeg-${libtype}-440-islow)
+
+  # CC: YCC->RGB  SAMP: h2v1 merged  IDCT: ifast  ENT: huff
+  add_bittest(djpeg 422m-ifast "-dct;fast;-nosmooth"
+    testout_422m_ifast.ppm testout_422_ifast_opt.jpg
+    ${MD5_PPM_422M_IFAST} cjpeg-${libtype}-422-ifast-opt)
+
+  if(NOT WITH_12BIT)
+    # CC: YCC->RGB565  SAMP: h2v1 merged  IDCT: ifast  ENT: huff
+    add_bittest(djpeg 422m-ifast-565
+      "-dct;int;-nosmooth;-rgb565;-dither;none;-bmp"
+      testout_422m_ifast_565.bmp testout_422_ifast_opt.jpg
+      ${MD5_BMP_422M_IFAST_565} cjpeg-${libtype}-422-ifast-opt)
+
+    # CC: YCC->RGB565 (dithered)  SAMP: h2v1 merged  IDCT: ifast  ENT: huff
+    add_bittest(djpeg 422m-ifast-565D "-dct;int;-nosmooth;-rgb565;-bmp"
+      testout_422m_ifast_565D.bmp testout_422_ifast_opt.jpg
+      ${MD5_BMP_422M_IFAST_565D} cjpeg-${libtype}-422-ifast-opt)
+  endif()
+
+  # CC: RGB->YCC  SAMP: fullsize/h2v2  FDCT: ifast  ENT: prog huff
+  add_bittest(cjpeg 420-q100-ifast-prog
+    "-sample;2x2;-quality;100;-dct;fast;-scans;${TESTIMAGES}/test.scan"
+    testout_420_q100_ifast_prog.jpg ${TESTIMAGES}/testorig.ppm
+    ${MD5_JPEG_420_IFAST_Q100_PROG})
+
+  # CC: YCC->RGB  SAMP: fullsize/h2v2 fancy  IDCT: ifast  ENT: prog huff
+  add_bittest(djpeg 420-q100-ifast-prog "-dct;fast"
+    testout_420_q100_ifast.ppm testout_420_q100_ifast_prog.jpg
+    ${MD5_PPM_420_Q100_IFAST} cjpeg-${libtype}-420-q100-ifast-prog)
+
+  # CC: YCC->RGB  SAMP: h2v2 merged  IDCT: ifast  ENT: prog huff
+  add_bittest(djpeg 420m-q100-ifast-prog "-dct;fast;-nosmooth"
+    testout_420m_q100_ifast.ppm testout_420_q100_ifast_prog.jpg
+    ${MD5_PPM_420M_Q100_IFAST} cjpeg-${libtype}-420-q100-ifast-prog)
+
+  # CC: RGB->Gray  SAMP: fullsize  FDCT: islow  ENT: huff
+  add_bittest(cjpeg gray-islow "-gray;-dct;int"
+    testout_gray_islow.jpg ${TESTIMAGES}/testorig.ppm
+    ${MD5_JPEG_GRAY_ISLOW})
+
+  # CC: Gray->Gray  SAMP: fullsize  IDCT: islow  ENT: huff
+  add_bittest(djpeg gray-islow "-dct;int"
+    testout_gray_islow.ppm testout_gray_islow.jpg
+    ${MD5_PPM_GRAY_ISLOW} cjpeg-${libtype}-gray-islow)
+
+  # CC: Gray->RGB  SAMP: fullsize  IDCT: islow  ENT: huff
+  add_bittest(djpeg gray-islow-rgb "-dct;int;-rgb"
+    testout_gray_islow_rgb.ppm testout_gray_islow.jpg
+    ${MD5_PPM_GRAY_ISLOW_RGB} cjpeg-${libtype}-gray-islow)
+
+  if(NOT WITH_12BIT)
+    # CC: Gray->RGB565  SAMP: fullsize  IDCT: islow  ENT: huff
+    add_bittest(djpeg gray-islow-565 "-dct;int;-rgb565;-dither;none;-bmp"
+      testout_gray_islow_565.bmp testout_gray_islow.jpg
+      ${MD5_BMP_GRAY_ISLOW_565} cjpeg-${libtype}-gray-islow)
+
+    # CC: Gray->RGB565 (dithered)  SAMP: fullsize  IDCT: islow  ENT: huff
+    add_bittest(djpeg gray-islow-565D "-dct;int;-rgb565;-bmp"
+      testout_gray_islow_565D.bmp testout_gray_islow.jpg
+      ${MD5_BMP_GRAY_ISLOW_565D} cjpeg-${libtype}-gray-islow)
+  endif()
+
+  # CC: RGB->YCC  SAMP: fullsize smooth/h2v2 smooth  FDCT: islow
+  # ENT: 2-pass huff
+  add_bittest(cjpeg 420s-ifast-opt "-sample;2x2;-smooth;1;-dct;int;-opt"
+    testout_420s_ifast_opt.jpg ${TESTIMAGES}/testorig.ppm
+    ${MD5_JPEG_420S_IFAST_OPT})
+
+  if(FLOATTEST)
+    # CC: RGB->YCC  SAMP: fullsize/int  FDCT: float  ENT: prog huff
+    add_bittest(cjpeg 3x2-float-prog "-sample;3x2;-dct;float;-prog"
+      testout_3x2_float_prog.jpg ${TESTIMAGES}/testorig.ppm
+      ${MD5_JPEG_3x2_FLOAT_PROG_${FLOATTEST_UC}})
+
+    # CC: YCC->RGB  SAMP: fullsize/int  IDCT: float  ENT: prog huff
+    add_bittest(djpeg 3x2-float-prog "-dct;float"
+      testout_3x2_float.ppm testout_3x2_float_prog.jpg
+      ${MD5_PPM_3x2_FLOAT_${FLOATTEST_UC}} cjpeg-${libtype}-3x2-float-prog)
+  endif()
+
+    # CC: RGB->YCC  SAMP: fullsize/int  FDCT: ifast  ENT: prog huff
+  add_bittest(cjpeg 3x2-ifast-prog "-sample;3x2;-dct;fast;-prog"
+    testout_3x2_ifast_prog.jpg ${TESTIMAGES}/testorig.ppm
+    ${MD5_JPEG_3x2_IFAST_PROG})
+
+  # CC: YCC->RGB  SAMP: fullsize/int  IDCT: ifast  ENT: prog huff
+  add_bittest(djpeg 3x2-ifast-prog "-dct;fast"
+    testout_3x2_ifast.ppm testout_3x2_ifast_prog.jpg
+    ${MD5_PPM_3x2_IFAST} cjpeg-${libtype}-3x2-ifast-prog)
+
+  if(WITH_ARITH_ENC)
+    # CC: YCC->RGB  SAMP: fullsize/h2v2  FDCT: islow  ENT: arith
+    add_bittest(cjpeg 420-islow-ari "-dct;int;-arithmetic"
+      testout_420_islow_ari.jpg ${TESTIMAGES}/testorig.ppm
+      ${MD5_JPEG_420_ISLOW_ARI})
+
+    add_bittest(jpegtran 420-islow-ari "-arithmetic"
+      testout_420_islow_ari2.jpg ${TESTIMAGES}/testimgint.jpg
+      ${MD5_JPEG_420_ISLOW_ARI})
+
+    # CC: YCC->RGB  SAMP: fullsize  FDCT: islow  ENT: prog arith
+    add_bittest(cjpeg 444-islow-progari
+      "-sample;1x1;-dct;int;-prog;-arithmetic"
+      testout_444_islow_progari.jpg ${TESTIMAGES}/testorig.ppm
+      ${MD5_JPEG_444_ISLOW_PROGARI})
+  endif()
+
+  if(WITH_ARITH_DEC)
+    # CC: RGB->YCC  SAMP: h2v2 merged  IDCT: ifast  ENT: arith
+    add_bittest(djpeg 420m-ifast-ari "-fast;-skip;1,20;-ppm"
+      testout_420m_ifast_ari.ppm ${TESTIMAGES}/testimgari.jpg
+      ${MD5_PPM_420M_IFAST_ARI})
+
+    add_bittest(jpegtran 420-islow ""
+      testout_420_islow.jpg ${TESTIMAGES}/testimgari.jpg
+      ${MD5_JPEG_420_ISLOW})
+  endif()
+
+  # 2/1--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 16x16 islow  ENT: huff
+  # 15/8--  CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 15x15 islow  ENT: huff
+  # 13/8--  CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 13x13 islow  ENT: huff
+  # 11/8--  CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 11x11 islow  ENT: huff
+  # 9/8--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 9x9 islow  ENT: huff
+  # 7/8--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 7x7 islow/14x14 islow
+  #         ENT: huff
+  # 3/4--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 6x6 islow/12x12 islow
+  #         ENT: huff
+  # 5/8--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 5x5 islow/10x10 islow
+  #         ENT: huff
+  # 1/2--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 4x4 islow/8x8 islow
+  #         ENT: huff
+  # 3/8--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 3x3 islow/6x6 islow
+  #         ENT: huff
+  # 1/4--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 2x2 islow/4x4 islow
+  #         ENT: huff
+  # 1/8--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 1x1 islow/2x2 islow
+  #         ENT: huff
+  foreach(scale 2_1 15_8 13_8 11_8 9_8 7_8 3_4 5_8 1_2 3_8 1_4 1_8)
+    string(REGEX REPLACE "_" "/" scalearg ${scale})
+    add_bittest(djpeg 420m-islow-${scale}
+      "-dct;int;-scale;${scalearg};-nosmooth;-ppm"
+      testout_420m_islow_${scale}.ppm ${TESTIMAGES}/${TESTORIG}
+      ${MD5_PPM_420M_ISLOW_${scale}})
+  endforeach()
+
+  if(NOT WITH_12BIT)
+    # CC: YCC->RGB (dithered)  SAMP: h2v2 fancy  IDCT: islow  ENT: huff
+    add_bittest(djpeg 420-islow-256 "-dct;int;-colors;256;-bmp"
+      testout_420_islow_256.bmp ${TESTIMAGES}/${TESTORIG}
+      ${MD5_BMP_420_ISLOW_256})
+
+    # CC: YCC->RGB565  SAMP: h2v2 fancy  IDCT: islow  ENT: huff
+    add_bittest(djpeg 420-islow-565 "-dct;int;-rgb565;-dither;none;-bmp"
+      testout_420_islow_565.bmp ${TESTIMAGES}/${TESTORIG}
+      ${MD5_BMP_420_ISLOW_565})
+
+    # CC: YCC->RGB565 (dithered)  SAMP: h2v2 fancy  IDCT: islow  ENT: huff
+    add_bittest(djpeg 420-islow-565D "-dct;int;-rgb565;-bmp"
+      testout_420_islow_565D.bmp ${TESTIMAGES}/${TESTORIG}
+      ${MD5_BMP_420_ISLOW_565D})
+
+    # CC: YCC->RGB565  SAMP: h2v2 merged  IDCT: islow  ENT: huff
+    add_bittest(djpeg 420m-islow-565
+      "-dct;int;-nosmooth;-rgb565;-dither;none;-bmp"
+      testout_420m_islow_565.bmp ${TESTIMAGES}/${TESTORIG}
+      ${MD5_BMP_420M_ISLOW_565})
+
+    # CC: YCC->RGB565 (dithered)  SAMP: h2v2 merged  IDCT: islow  ENT: huff
+    add_bittest(djpeg 420m-islow-565D "-dct;int;-nosmooth;-rgb565;-bmp"
+      testout_420m_islow_565D.bmp ${TESTIMAGES}/${TESTORIG}
+      ${MD5_BMP_420M_ISLOW_565D})
+  endif()
+
+  # Partial decode tests.  These tests are designed to cover all of the
+  # possible code paths in jpeg_skip_scanlines().
+
+  # Context rows: Yes  Intra-iMCU row: Yes  iMCU row prefetch: No   ENT: huff
+  add_bittest(djpeg 420-islow-skip15_31 "-dct;int;-skip;15,31;-ppm"
+    testout_420_islow_skip15,31.ppm ${TESTIMAGES}/${TESTORIG}
+    ${MD5_PPM_420_ISLOW_SKIP15_31})
+
+  # Context rows: Yes  Intra-iMCU row: No   iMCU row prefetch: Yes  ENT: arith
+  if(WITH_ARITH_DEC)
+    add_bittest(djpeg 420-islow-ari-skip16_139 "-dct;int;-skip;16,139;-ppm"
+      testout_420_islow_ari_skip16,139.ppm ${TESTIMAGES}/testimgari.jpg
+      ${MD5_PPM_420_ISLOW_ARI_SKIP16_139})
+  endif()
+
+  # Context rows: Yes  Intra-iMCU row: No   iMCU row prefetch: No   ENT: prog huff
+  add_test(cjpeg-${libtype}-420-islow-prog
+    ${CMAKE_CROSSCOMPILING_EMULATOR} cjpeg${suffix} -dct int -prog
+      -outfile testout_420_islow_prog.jpg ${TESTIMAGES}/testorig.ppm)
+  add_bittest(djpeg 420-islow-prog-crop62x62_71_71
+    "-dct;int;-crop;62x62+71+71;-ppm"
+    testout_420_islow_prog_crop62x62,71,71.ppm testout_420_islow_prog.jpg
+    ${MD5_PPM_420_ISLOW_PROG_CROP62x62_71_71} cjpeg-${libtype}-420-islow-prog)
+
+  # Context rows: Yes  Intra-iMCU row: No   iMCU row prefetch: No   ENT: arith
+  if(WITH_ARITH_DEC)
+    add_bittest(djpeg 420-islow-ari-crop53x53_4_4
+      "-dct;int;-crop;53x53+4+4;-ppm"
+      testout_420_islow_ari_crop53x53,4,4.ppm ${TESTIMAGES}/testimgari.jpg
+      ${MD5_PPM_420_ISLOW_ARI_CROP53x53_4_4})
+  endif()
+
+  # Context rows: No   Intra-iMCU row: Yes  ENT: huff
+  add_test(cjpeg-${libtype}-444-islow
+    ${CMAKE_CROSSCOMPILING_EMULATOR} cjpeg${suffix} -dct int -sample 1x1
+      -outfile testout_444_islow.jpg ${TESTIMAGES}/testorig.ppm)
+  add_bittest(djpeg 444-islow-skip1_6 "-dct;int;-skip;1,6;-ppm"
+    testout_444_islow_skip1,6.ppm testout_444_islow.jpg
+    ${MD5_PPM_444_ISLOW_SKIP1_6} cjpeg-${libtype}-444-islow)
+
+  # Context rows: No   Intra-iMCU row: No   ENT: prog huff
+  add_test(cjpeg-${libtype}-444-islow-prog
+    ${CMAKE_CROSSCOMPILING_EMULATOR} cjpeg${suffix} -dct int -prog -sample 1x1
+      -outfile testout_444_islow_prog.jpg ${TESTIMAGES}/testorig.ppm)
+  add_bittest(djpeg 444-islow-prog-crop98x98_13_13
+    "-dct;int;-crop;98x98+13+13;-ppm"
+    testout_444_islow_prog_crop98x98,13,13.ppm testout_444_islow_prog.jpg
+    ${MD5_PPM_444_ISLOW_PROG_CROP98x98_13_13} cjpeg-${libtype}-444-islow-prog)
+
+  # Context rows: No   Intra-iMCU row: No   ENT: arith
+  if(WITH_ARITH_ENC)
+    add_test(cjpeg-${libtype}-444-islow-ari
+      ${CMAKE_CROSSCOMPILING_EMULATOR} cjpeg${suffix} -dct int -arithmetic
+        -sample 1x1 -outfile testout_444_islow_ari.jpg
+        ${TESTIMAGES}/testorig.ppm)
+    if(WITH_ARITH_DEC)
+      add_bittest(djpeg 444-islow-ari-crop37x37_0_0
+        "-dct;int;-crop;37x37+0+0;-ppm"
+        testout_444_islow_ari_crop37x37,0,0.ppm testout_444_islow_ari.jpg
+        ${MD5_PPM_444_ISLOW_ARI_CROP37x37_0_0} cjpeg-${libtype}-444-islow-ari)
+    endif()
+  endif()
+
+  add_bittest(jpegtran crop "-crop;120x90+20+50;-transpose;-perfect"
+    testout_crop.jpg ${TESTIMAGES}/${TESTORIG}
+    ${MD5_JPEG_CROP})
+
+endforeach()
+
+add_custom_target(testclean COMMAND ${CMAKE_COMMAND} -P
+  ${CMAKE_CURRENT_SOURCE_DIR}/cmakescripts/testclean.cmake)
+
+configure_file(croptest.in croptest @ONLY)
+add_custom_target(croptest
+  COMMAND echo croptest
+  COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/croptest)
+
+if(WITH_TURBOJPEG)
+  configure_file(tjbenchtest.in tjbenchtest @ONLY)
+  configure_file(tjexampletest.in tjexampletest @ONLY)
+  if(WIN32)
+    set(BASH bash)
+  endif()
+  if(WITH_JAVA)
+    configure_file(tjbenchtest.java.in tjbenchtest.java @ONLY)
+    configure_file(tjexampletest.java.in tjexampletest.java @ONLY)
+    add_custom_target(tjtest
+      COMMAND echo tjbenchtest
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest
+      COMMAND echo tjbenchtest -alloc
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -alloc
+      COMMAND echo tjbenchtest -yuv
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -yuv
+      COMMAND echo tjbenchtest -yuv -alloc
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -yuv -alloc
+      COMMAND echo tjbenchtest -progressive
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -progressive
+      COMMAND echo tjbenchtest -progressive -yuv
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -progressive -yuv
+      COMMAND echo tjexampletest
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjexampletest
+      COMMAND echo tjbenchtest.java
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest.java
+      COMMAND echo tjbenchtest.java -yuv
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest.java -yuv
+      COMMAND echo tjbenchtest.java -progressive
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest.java -progressive
+      COMMAND echo tjexampletest.java -progressive -yuv
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest.java
+        -progressive -yuv
+      COMMAND echo tjexampletest.java
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjexampletest.java
+      DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest
+        ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest.java
+        ${CMAKE_CURRENT_BINARY_DIR}/tjexampletest)
+  else()
+    add_custom_target(tjtest
+      COMMAND echo tjbenchtest
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest
+      COMMAND echo tjbenchtest -alloc
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -alloc
+      COMMAND echo tjbenchtest -yuv
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -yuv
+      COMMAND echo tjbenchtest -yuv -alloc
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -yuv -alloc
+      COMMAND echo tjbenchtest -progressive
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -progressive
+      COMMAND echo tjbenchtest -progressive -yuv
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -progressive -yuv
+      COMMAND echo tjexampletest
+      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjexampletest
+      DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest)
+  endif()
+endif()
+
+
+###############################################################################
+# INSTALLATION
+###############################################################################
+
+set(EXE ${CMAKE_EXECUTABLE_SUFFIX})
+
+if(WITH_TURBOJPEG)
+  if(ENABLE_SHARED)
+    install(TARGETS turbojpeg EXPORT ${CMAKE_PROJECT_NAME}Targets
+      INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
+      ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
+      LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
+      RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
+    install(TARGETS tjbench
+      RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
+    if(NOT CMAKE_VERSION VERSION_LESS "3.1" AND MSVC AND
+      CMAKE_C_LINKER_SUPPORTS_PDB)
+      install(FILES "$<TARGET_PDB_FILE:turbojpeg>"
+        DESTINATION ${CMAKE_INSTALL_BINDIR} OPTIONAL)
+    endif()
+  endif()
+  if(ENABLE_STATIC)
+    install(TARGETS turbojpeg-static EXPORT ${CMAKE_PROJECT_NAME}Targets
+      INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
+      ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    if(NOT ENABLE_SHARED)
+      if(MSVC_IDE OR XCODE)
+        set(DIR "${CMAKE_CURRENT_BINARY_DIR}/\${CMAKE_INSTALL_CONFIG_NAME}")
+      else()
+        set(DIR ${CMAKE_CURRENT_BINARY_DIR})
+      endif()
+      install(PROGRAMS ${DIR}/tjbench-static${EXE}
+        DESTINATION ${CMAKE_INSTALL_BINDIR} RENAME tjbench${EXE})
+    endif()
+  endif()
+  install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/turbojpeg.h
+    DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
+endif()
+
+if(ENABLE_STATIC)
+  install(TARGETS jpeg-static EXPORT ${CMAKE_PROJECT_NAME}Targets
+    INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
+    ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+  if(NOT ENABLE_SHARED)
+    if(MSVC_IDE OR XCODE)
+      set(DIR "${CMAKE_CURRENT_BINARY_DIR}/\${CMAKE_INSTALL_CONFIG_NAME}")
+    else()
+      set(DIR ${CMAKE_CURRENT_BINARY_DIR})
+    endif()
+    install(PROGRAMS ${DIR}/cjpeg-static${EXE}
+      DESTINATION ${CMAKE_INSTALL_BINDIR} RENAME cjpeg${EXE})
+    install(PROGRAMS ${DIR}/djpeg-static${EXE}
+      DESTINATION ${CMAKE_INSTALL_BINDIR} RENAME djpeg${EXE})
+    install(PROGRAMS ${DIR}/jpegtran-static${EXE}
+      DESTINATION ${CMAKE_INSTALL_BINDIR} RENAME jpegtran${EXE})
+  endif()
+endif()
+
+install(TARGETS rdjpgcom wrjpgcom RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
+
+install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/README.ijg
+  ${CMAKE_CURRENT_SOURCE_DIR}/README.md ${CMAKE_CURRENT_SOURCE_DIR}/example.txt
+  ${CMAKE_CURRENT_SOURCE_DIR}/tjexample.c
+  ${CMAKE_CURRENT_SOURCE_DIR}/libjpeg.txt
+  ${CMAKE_CURRENT_SOURCE_DIR}/structure.txt
+  ${CMAKE_CURRENT_SOURCE_DIR}/usage.txt ${CMAKE_CURRENT_SOURCE_DIR}/wizard.txt
+  ${CMAKE_CURRENT_SOURCE_DIR}/LICENSE.md DESTINATION ${CMAKE_INSTALL_DOCDIR})
+if(WITH_JAVA)
+  install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/java/TJExample.java
+    DESTINATION ${CMAKE_INSTALL_DOCDIR})
+endif()
+
+if(UNIX OR MINGW)
+  install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/cjpeg.1
+    ${CMAKE_CURRENT_SOURCE_DIR}/djpeg.1 ${CMAKE_CURRENT_SOURCE_DIR}/jpegtran.1
+    ${CMAKE_CURRENT_SOURCE_DIR}/rdjpgcom.1
+    ${CMAKE_CURRENT_SOURCE_DIR}/wrjpgcom.1
+    DESTINATION ${CMAKE_INSTALL_MANDIR}/man1)
+endif()
+install(FILES ${CMAKE_CURRENT_BINARY_DIR}/pkgscripts/libjpeg.pc
+  ${CMAKE_CURRENT_BINARY_DIR}/pkgscripts/libturbojpeg.pc
+  DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
+install(FILES
+  ${CMAKE_CURRENT_BINARY_DIR}/pkgscripts/${CMAKE_PROJECT_NAME}Config.cmake
+  ${CMAKE_CURRENT_BINARY_DIR}/pkgscripts/${CMAKE_PROJECT_NAME}ConfigVersion.cmake
+  DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/${CMAKE_PROJECT_NAME})
+install(EXPORT ${CMAKE_PROJECT_NAME}Targets
+  NAMESPACE ${CMAKE_PROJECT_NAME}::
+  DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/${CMAKE_PROJECT_NAME})
+
+install(FILES ${CMAKE_CURRENT_BINARY_DIR}/jconfig.h
+  ${CMAKE_CURRENT_SOURCE_DIR}/jerror.h ${CMAKE_CURRENT_SOURCE_DIR}/jmorecfg.h
+  ${CMAKE_CURRENT_SOURCE_DIR}/jpeglib.h
+  DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
+
+include(cmakescripts/BuildPackages.cmake)
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/cmakescripts/cmake_uninstall.cmake.in"
+  "cmake_uninstall.cmake" IMMEDIATE @ONLY)
+
+add_custom_target(uninstall COMMAND ${CMAKE_COMMAND} -P cmake_uninstall.cmake)
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index c5a3707865..82280e3ce9 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -418,9 +418,23 @@ endif()
 # tweak jpeg library names to avoid linker errors with MinGW cross-compilation
 set(JPEG_NAMES libjpeg libjpeg-62)
 find_package(JPEG QUIET)
+if((NOT JPEG_FOUND) AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
+    set(LIBJPEG_URL https://sourceforge.net/projects/libjpeg-turbo/files/2.1.3/libjpeg-turbo-2.1.3.tar.gz)
+    set(LIBJPEG_MD5 85244dedeaf06f636a9e7ddea6d236d8)
+    mark_as_advanced(LIBJPEG_URL)
+    mark_as_advanced(LIBJPEG_MD5)
+    include(ExternalCMakeProject)
+    ExternalCmakeProject(libjpeg ${LIBJPEG_URL} ${LIBJPEG_MD5} libjpeg-turbo . CMakeLists.libjpeg)
+    add_library(JPEG::JPEG ALIAS jpeg-static)
+    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-src")
+    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-build")
+    set(JPEG_FOUND TRUE)
+endif()
 option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND})
 if(WITH_JPEG)
-  find_package(JPEG REQUIRED)
+  if(NOT JPEG_FOUND)
+    find_package(JPEG REQUIRED)
+  endif() 
   target_compile_definitions(lammps PRIVATE -DLAMMPS_JPEG)
   if(CMAKE_VERSION VERSION_LESS 3.12)
     target_include_directories(lammps PRIVATE ${JPEG_INCLUDE_DIRS})

From 1959cd7037d1f09dea9b187832fbb4fc3a15f57f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 22 May 2022 17:45:42 -0400
Subject: [PATCH 191/585] download, build, and link missing png and zlib
 libraries with CMake

---
 cmake/CMakeLists.libjpeg              | 869 +-------------------------
 cmake/CMakeLists.png                  | 741 ++++++++++++++++++++++
 cmake/CMakeLists.txt                  |  33 +-
 cmake/CMakeLists.zlib                 | 195 ++++++
 cmake/Modules/Packages/COMPRESS.cmake |   6 +-
 5 files changed, 972 insertions(+), 872 deletions(-)
 create mode 100644 cmake/CMakeLists.png
 create mode 100644 cmake/CMakeLists.zlib

diff --git a/cmake/CMakeLists.libjpeg b/cmake/CMakeLists.libjpeg
index f03eba40aa..f0bd85a90d 100644
--- a/cmake/CMakeLists.libjpeg
+++ b/cmake/CMakeLists.libjpeg
@@ -589,18 +589,6 @@ if(WITH_TURBOJPEG)
       set_target_properties(turbojpeg PROPERTIES
         LINK_FLAGS "${TJMAPFLAG}${TJMAPFILE}")
     endif()
-
-    add_executable(tjunittest tjunittest.c tjutil.c md5/md5.c md5/md5hl.c)
-    target_link_libraries(tjunittest turbojpeg)
-
-    add_executable(tjbench tjbench.c tjutil.c)
-    target_link_libraries(tjbench turbojpeg)
-    if(UNIX)
-      target_link_libraries(tjbench m)
-    endif()
-
-    add_executable(tjexample tjexample.c)
-    target_link_libraries(tjexample turbojpeg)
   endif()
 
   if(ENABLE_STATIC)
@@ -612,16 +600,6 @@ if(WITH_TURBOJPEG)
     if(NOT MSVC)
       set_target_properties(turbojpeg-static PROPERTIES OUTPUT_NAME turbojpeg)
     endif()
-
-    add_executable(tjunittest-static tjunittest.c tjutil.c md5/md5.c
-      md5/md5hl.c)
-    target_link_libraries(tjunittest-static turbojpeg-static)
-
-    add_executable(tjbench-static tjbench.c tjutil.c)
-    target_link_libraries(tjbench-static turbojpeg-static)
-    if(UNIX)
-      target_link_libraries(tjbench-static m)
-    endif()
   endif()
 endif()
 
@@ -634,849 +612,4 @@ else()
   set(COMPILE_FLAGS "-DBMP_SUPPORTED -DGIF_SUPPORTED -DPPM_SUPPORTED -DTARGA_SUPPORTED ${USE_SETMODE}")
   set(CJPEG_BMP_SOURCES rdbmp.c rdtarga.c)
   set(DJPEG_BMP_SOURCES wrbmp.c wrtarga.c)
-endif()
-
-if(ENABLE_STATIC)
-  add_executable(cjpeg-static cjpeg.c cdjpeg.c rdgif.c rdppm.c rdswitch.c
-    ${CJPEG_BMP_SOURCES})
-  set_property(TARGET cjpeg-static PROPERTY COMPILE_FLAGS ${COMPILE_FLAGS})
-  target_link_libraries(cjpeg-static jpeg-static)
-
-  add_executable(djpeg-static djpeg.c cdjpeg.c rdcolmap.c rdswitch.c wrgif.c
-    wrppm.c ${DJPEG_BMP_SOURCES})
-  set_property(TARGET djpeg-static PROPERTY COMPILE_FLAGS ${COMPILE_FLAGS})
-  target_link_libraries(djpeg-static jpeg-static)
-
-  add_executable(jpegtran-static jpegtran.c cdjpeg.c rdswitch.c transupp.c)
-  target_link_libraries(jpegtran-static jpeg-static)
-  set_property(TARGET jpegtran-static PROPERTY COMPILE_FLAGS "${USE_SETMODE}")
-endif()
-
-add_executable(rdjpgcom rdjpgcom.c)
-
-add_executable(wrjpgcom wrjpgcom.c)
-
-
-###############################################################################
-# TESTS
-###############################################################################
-
-if(WITH_FUZZ)
-  add_subdirectory(fuzz)
-endif()
-
-add_executable(strtest strtest.c)
-
-add_subdirectory(md5)
-
-if(MSVC_IDE OR XCODE)
-  set(OBJDIR "\${CTEST_CONFIGURATION_TYPE}/")
-else()
-  set(OBJDIR "")
-endif()
-
-enable_testing()
-
-if(WITH_12BIT)
-  set(TESTORIG testorig12.jpg)
-  set(MD5_JPEG_RGB_ISLOW 9d7369207c520d37f2c1cbfcb82b2964)
-  set(MD5_JPEG_RGB_ISLOW2 a00bd20d8ae49684640ef7177d2e0b64)
-  set(MD5_PPM_RGB_ISLOW f3301d2219783b8b3d942b7239fa50c0)
-  set(MD5_JPEG_422_IFAST_OPT 7322e3bd2f127f7de4b40d4480ce60e4)
-  set(MD5_PPM_422_IFAST 79807fa552899e66a04708f533e16950)
-  set(MD5_JPEG_440_ISLOW e25c1912e38367be505a89c410c1c2d2)
-  set(MD5_PPM_440_ISLOW e7d2e26288870cfcb30f3114ad01e380)
-  set(MD5_PPM_422M_IFAST 07737bfe8a7c1c87aaa393a0098d16b0)
-  set(MD5_JPEG_420_IFAST_Q100_PROG 9447cef4803d9b0f74bcf333cc710a29)
-  set(MD5_PPM_420_Q100_IFAST 1b3730122709f53d007255e8dfd3305e)
-  set(MD5_PPM_420M_Q100_IFAST 980a1a3c5bf9510022869d30b7d26566)
-  set(MD5_JPEG_GRAY_ISLOW 235c90707b16e2e069f37c888b2636d9)
-  set(MD5_PPM_GRAY_ISLOW 7213c10af507ad467da5578ca5ee1fca)
-  set(MD5_PPM_GRAY_ISLOW_RGB e96ee81c30a6ed422d466338bd3de65d)
-  set(MD5_JPEG_420S_IFAST_OPT 7af8e60be4d9c227ec63ac9b6630855e)
-
-  set(MD5_JPEG_3x2_FLOAT_PROG_SSE a8c17daf77b457725ec929e215b603f8)
-  set(MD5_PPM_3x2_FLOAT_SSE 42876ab9e5c2f76a87d08db5fbd57956)
-  set(MD5_JPEG_3x2_FLOAT_PROG_NO_FP_CONTRACT a8c17daf77b457725ec929e215b603f8)
-  set(MD5_PPM_3x2_FLOAT_NO_FP_CONTRACT ${MD5_PPM_3x2_FLOAT_SSE})
-  set(MD5_JPEG_3x2_FLOAT_PROG_FP_CONTRACT
-    ${MD5_JPEG_3x2_FLOAT_PROG_NO_FP_CONTRACT})
-  set(MD5_PPM_3x2_FLOAT_FP_CONTRACT ${MD5_PPM_3x2_FLOAT_SSE})
-  set(MD5_JPEG_3x2_FLOAT_PROG_387 bc6dbbefac2872f6b9d6c4a0ae60c3c0)
-  set(MD5_PPM_3x2_FLOAT_387 bcc5723c61560463ac60f772e742d092)
-  set(MD5_JPEG_3x2_FLOAT_PROG_MSVC e27840755870fa849872e58aa0cd1400)
-  set(MD5_PPM_3x2_FLOAT_MSVC 6c2880b83bb1aa41dfe330e7a9768690)
-
-  set(MD5_JPEG_3x2_IFAST_PROG 1396cc2b7185cfe943d408c9d305339e)
-  set(MD5_PPM_3x2_IFAST 3975985ef6eeb0a2cdc58daa651ccc00)
-  set(MD5_PPM_420M_ISLOW_2_1 4ca6be2a6f326ff9eaab63e70a8259c0)
-  set(MD5_PPM_420M_ISLOW_15_8 12aa9f9534c1b3d7ba047322226365eb)
-  set(MD5_PPM_420M_ISLOW_13_8 f7e22817c7b25e1393e4ec101e9d4e96)
-  set(MD5_PPM_420M_ISLOW_11_8 800a16f9f4dc9b293197bfe11be10a82)
-  set(MD5_PPM_420M_ISLOW_9_8 06b7a92a9bc69f4dc36ec40f1937d55c)
-  set(MD5_PPM_420M_ISLOW_7_8 3ec444a14a4ab4eab88ffc49c48eca43)
-  set(MD5_PPM_420M_ISLOW_3_4 3e726b7ea872445b19437d1c1d4f0d93)
-  set(MD5_PPM_420M_ISLOW_5_8 a8a771abdc94301d20ffac119b2caccd)
-  set(MD5_PPM_420M_ISLOW_1_2 b419124dd5568b085787234866102866)
-  set(MD5_PPM_420M_ISLOW_3_8 343d19015531b7bbe746124127244fa8)
-  set(MD5_PPM_420M_ISLOW_1_4 35fd59d866e44659edfa3c18db2a3edb)
-  set(MD5_PPM_420M_ISLOW_1_8 ccaed48ac0aedefda5d4abe4013f4ad7)
-  set(MD5_PPM_420_ISLOW_SKIP15_31 86664cd9dc956536409e44e244d20a97)
-  set(MD5_PPM_420_ISLOW_PROG_CROP62x62_71_71 452a21656115a163029cfba5c04fa76a)
-  set(MD5_PPM_444_ISLOW_SKIP1_6 ef63901f71ef7a75cd78253fc0914f84)
-  set(MD5_PPM_444_ISLOW_PROG_CROP98x98_13_13 15b173fb5872d9575572fbcc1b05956f)
-  set(MD5_JPEG_CROP cdb35ff4b4519392690ea040c56ea99c)
-else()
-  set(TESTORIG testorig.jpg)
-  set(MD5_JPEG_RGB_ISLOW 1d44a406f61da743b5fd31c0a9abdca3)
-  set(MD5_JPEG_RGB_ISLOW2 31d121e57b6c2934c890a7fc7763bcd4)
-  set(MD5_PPM_RGB_ISLOW 00a257f5393fef8821f2b88ac7421291)
-  set(MD5_BMP_RGB_ISLOW_565 f07d2e75073e4bb10f6c6f4d36e2e3be)
-  set(MD5_BMP_RGB_ISLOW_565D 4cfa0928ef3e6bb626d7728c924cfda4)
-  set(MD5_JPEG_422_IFAST_OPT 2540287b79d913f91665e660303ab2c8)
-  set(MD5_PPM_422_IFAST 35bd6b3f833bad23de82acea847129fa)
-  set(MD5_JPEG_440_ISLOW 538bc02bd4b4658fd85de6ece6cbeda6)
-  set(MD5_PPM_440_ISLOW 11e7eab7ef7ef3276934bb7e7b6bb377)
-  set(MD5_PPM_422M_IFAST 8dbc65323d62cca7c91ba02dd1cfa81d)
-  set(MD5_BMP_422M_IFAST_565 3294bd4d9a1f2b3d08ea6020d0db7065)
-  set(MD5_BMP_422M_IFAST_565D da98c9c7b6039511be4a79a878a9abc1)
-  set(MD5_JPEG_420_IFAST_Q100_PROG 0ba15f9dab81a703505f835f9dbbac6d)
-  set(MD5_PPM_420_Q100_IFAST 5a732542015c278ff43635e473a8a294)
-  set(MD5_PPM_420M_Q100_IFAST ff692ee9323a3b424894862557c092f1)
-  set(MD5_JPEG_GRAY_ISLOW 72b51f894b8f4a10b3ee3066770aa38d)
-  set(MD5_PPM_GRAY_ISLOW 8d3596c56eace32f205deccc229aa5ed)
-  set(MD5_PPM_GRAY_ISLOW_RGB 116424ac07b79e5e801f00508eab48ec)
-  set(MD5_BMP_GRAY_ISLOW_565 12f78118e56a2f48b966f792fedf23cc)
-  set(MD5_BMP_GRAY_ISLOW_565D bdbbd616441a24354c98553df5dc82db)
-  set(MD5_JPEG_420S_IFAST_OPT 388708217ac46273ca33086b22827ed8)
-
-  set(MD5_JPEG_3x2_FLOAT_PROG_SSE 343e3f8caf8af5986ebaf0bdc13b5c71)
-  set(MD5_PPM_3x2_FLOAT_SSE 1a75f36e5904d6fc3a85a43da9ad89bb)
-  set(MD5_JPEG_3x2_FLOAT_PROG_NO_FP_CONTRACT 9bca803d2042bd1eb03819e2bf92b3e5)
-  set(MD5_PPM_3x2_FLOAT_NO_FP_CONTRACT f6bfab038438ed8f5522fbd33595dcdc)
-  set(MD5_JPEG_3x2_FLOAT_PROG_FP_CONTRACT
-    ${MD5_JPEG_3x2_FLOAT_PROG_NO_FP_CONTRACT})
-  set(MD5_PPM_3x2_FLOAT_FP_CONTRACT 0e917a34193ef976b679a6b069b1be26)
-  set(MD5_JPEG_3x2_FLOAT_PROG_387 1657664a410e0822c924b54f6f65e6e9)
-  set(MD5_PPM_3x2_FLOAT_387 cb0a1f027f3d2917c902b5640214e025)
-  set(MD5_JPEG_3x2_FLOAT_PROG_MSVC 7999ce9cd0ee9b6c7043b7351ab7639d)
-  set(MD5_PPM_3x2_FLOAT_MSVC 28cdc448a6b75e97892f0e0f8d4b21f3)
-
-  set(MD5_JPEG_3x2_IFAST_PROG 1ee5d2c1a77f2da495f993c8c7cceca5)
-  set(MD5_PPM_3x2_IFAST fd283664b3b49127984af0a7f118fccd)
-  set(MD5_JPEG_420_ISLOW_ARI e986fb0a637a8d833d96e8a6d6d84ea1)
-  set(MD5_JPEG_444_ISLOW_PROGARI 0a8f1c8f66e113c3cf635df0a475a617)
-  set(MD5_PPM_420M_IFAST_ARI 57251da28a35b46eecb7177d82d10e0e)
-  set(MD5_JPEG_420_ISLOW 9a68f56bc76e466aa7e52f415d0f4a5f)
-  set(MD5_PPM_420M_ISLOW_2_1 9f9de8c0612f8d06869b960b05abf9c9)
-  set(MD5_PPM_420M_ISLOW_15_8 b6875bc070720b899566cc06459b63b7)
-  set(MD5_PPM_420M_ISLOW_13_8 bc3452573c8152f6ae552939ee19f82f)
-  set(MD5_PPM_420M_ISLOW_11_8 d8cc73c0aaacd4556569b59437ba00a5)
-  set(MD5_PPM_420M_ISLOW_9_8 d25e61bc7eac0002f5b393aa223747b6)
-  set(MD5_PPM_420M_ISLOW_7_8 ddb564b7c74a09494016d6cd7502a946)
-  set(MD5_PPM_420M_ISLOW_3_4 8ed8e68808c3fbc4ea764fc9d2968646)
-  set(MD5_PPM_420M_ISLOW_5_8 a3363274999da2366a024efae6d16c9b)
-  set(MD5_PPM_420M_ISLOW_1_2 e692a315cea26b988c8e8b29a5dbcd81)
-  set(MD5_PPM_420M_ISLOW_3_8 79eca9175652ced755155c90e785a996)
-  set(MD5_PPM_420M_ISLOW_1_4 79cd778f8bf1a117690052cacdd54eca)
-  set(MD5_PPM_420M_ISLOW_1_8 391b3d4aca640c8567d6f8745eb2142f)
-  set(MD5_BMP_420_ISLOW_256 4980185e3776e89bd931736e1cddeee6)
-  set(MD5_BMP_420_ISLOW_565 bf9d13e16c4923b92e1faa604d7922cb)
-  set(MD5_BMP_420_ISLOW_565D 6bde71526acc44bcff76f696df8638d2)
-  set(MD5_BMP_420M_ISLOW_565 8dc0185245353cfa32ad97027342216f)
-  set(MD5_BMP_420M_ISLOW_565D ce034037d212bc403330df6f915c161b)
-  set(MD5_PPM_420_ISLOW_SKIP15_31 c4c65c1e43d7275cd50328a61e6534f0)
-  set(MD5_PPM_420_ISLOW_ARI_SKIP16_139 087c6b123db16ac00cb88c5b590bb74a)
-  set(MD5_PPM_420_ISLOW_PROG_CROP62x62_71_71 26eb36ccc7d1f0cb80cdabb0ac8b5d99)
-  set(MD5_PPM_420_ISLOW_ARI_CROP53x53_4_4 886c6775af22370257122f8b16207e6d)
-  set(MD5_PPM_444_ISLOW_SKIP1_6 5606f86874cf26b8fcee1117a0a436a6)
-  set(MD5_PPM_444_ISLOW_PROG_CROP98x98_13_13 db87dc7ce26bcdc7a6b56239ce2b9d6c)
-  set(MD5_PPM_444_ISLOW_ARI_CROP37x37_0_0 cb57b32bd6d03e35432362f7bf184b6d)
-  set(MD5_JPEG_CROP b4197f377e621c4e9b1d20471432610d)
-endif()
-
-if(WITH_JAVA)
-  add_test(TJUnitTest
-    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
-      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
-      TJUnitTest)
-  add_test(TJUnitTest-yuv
-    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
-      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
-      TJUnitTest -yuv)
-  add_test(TJUnitTest-yuv-nopad
-    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
-      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
-      TJUnitTest -yuv -noyuvpad)
-  add_test(TJUnitTest-bi
-    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
-      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
-      TJUnitTest -bi)
-  add_test(TJUnitTest-bi-yuv
-    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
-      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
-      TJUnitTest -bi -yuv)
-  add_test(TJUnitTest-bi-yuv-nopad
-    ${Java_JAVA_EXECUTABLE} ${JAVAARGS} -cp java/turbojpeg.jar
-      -Djava.library.path=${CMAKE_CURRENT_BINARY_DIR}/${OBJDIR}
-      TJUnitTest -bi -yuv -noyuvpad)
-endif()
-
-set(TEST_LIBTYPES "")
-if(ENABLE_SHARED)
-  set(TEST_LIBTYPES ${TEST_LIBTYPES} shared)
-endif()
-if(ENABLE_STATIC)
-  set(TEST_LIBTYPES ${TEST_LIBTYPES} static)
-endif()
-
-set(TESTIMAGES ${CMAKE_CURRENT_SOURCE_DIR}/testimages)
-set(MD5CMP ${CMAKE_CURRENT_BINARY_DIR}/md5/md5cmp)
-if(CMAKE_CROSSCOMPILING)
-  file(RELATIVE_PATH TESTIMAGES ${CMAKE_CURRENT_BINARY_DIR} ${TESTIMAGES})
-  file(RELATIVE_PATH MD5CMP ${CMAKE_CURRENT_BINARY_DIR} ${MD5CMP})
-endif()
-
-# The output of the floating point DCT/IDCT algorithms differs depending on the
-# type of floating point math used, so the FLOATTEST CMake variable must be
-# set in order to tell the testing system which floating point results it
-# should expect:
-#
-# sse = validate against the expected results from the libjpeg-turbo SSE SIMD
-#       extensions
-# no-fp-contract = validate against the expected results from the C code when
-#                  floating point expression contraction is disabled (the
-#                  default with Clang, with GCC when building for platforms
-#                  that lack fused multiply-add [FMA] instructions, or when
-#                  passing -ffp-contract=off to the compiler)
-# fp-contract = validate against the expected results from the C code when
-#               floating point expression contraction is enabled (the default
-#               with GCC when building for platforms that have fused multiply-
-#               add [FMA] instructions or when passing -ffp-contract=fast to
-#               the compiler)
-# 387 = validate against the expected results from the C code when the 387 FPU
-#       is being used for floating point math (which is generally the default
-#       with x86 compilers)
-# msvc = validate against the expected results from the C code when compiled
-#        with a 32-bit version of Visual C++
-
-if(CPU_TYPE STREQUAL "x86_64" OR CPU_TYPE STREQUAL "i386")
-  if(WITH_SIMD)
-    set(DEFAULT_FLOATTEST sse)
-  elseif(CPU_TYPE STREQUAL "x86_64")
-    set(DEFAULT_FLOATTEST no-fp-contract)
-  elseif(CPU_TYPE STREQUAL "i386" AND MSVC)
-    set(DEFAULT_FLOATTEST msvc)
-  # else we can't really set an intelligent default for i386.  The appropriate
-  # value could be 387, no-fp-contract, or fp-contract, depending on the
-  # compiler and compiler options.  We leave it to the user to set FLOATTEST
-  # manually.
-  endif()
-else()
-  if((CPU_TYPE STREQUAL "powerpc" OR CPU_TYPE STREQUAL "arm64") AND
-    NOT CMAKE_C_COMPILER_ID STREQUAL "Clang" AND NOT MSVC)
-    set(DEFAULT_FLOATTEST fp-contract)
-  else()
-    set(DEFAULT_FLOATTEST no-fp-contract)
-  endif()
-endif()
-
-# This causes FLOATTEST to reset to the default value if WITH_SIMD has
-# changed.
-if(DEFINED WITH_SIMD_INT AND NOT WITH_SIMD EQUAL WITH_SIMD_INT)
-  set(FORCE_FLOATTEST "FORCE")
-endif()
-set(WITH_SIMD_INT ${WITH_SIMD} CACHE INTERNAL "")
-set(FLOATTEST ${DEFAULT_FLOATTEST} CACHE STRING
-  "The type of floating point math used by the floating point DCT/IDCT algorithms.  This tells the testing system which numerical results it should expect from those tests.  [sse = libjpeg-turbo x86/x86-64 SIMD extensions, no-fp-contract = generic FPU with floating point expression contraction disabled, fp-contract = generic FPU with floating point expression contraction enabled, 387 = 387 FPU, msvc = 32-bit Visual Studio] (default = ${DEFAULT_FLOATTEST})"
-  ${FORCE_FLOATTEST})
-message(STATUS "FLOATTEST = ${FLOATTEST}")
-
-if(FLOATTEST)
-  string(TOUPPER ${FLOATTEST} FLOATTEST_UC)
-  string(REGEX REPLACE "-" "_" FLOATTEST_UC ${FLOATTEST_UC})
-  string(TOLOWER ${FLOATTEST} FLOATTEST)
-  if(NOT FLOATTEST STREQUAL "sse" AND
-    NOT FLOATTEST STREQUAL "no-fp-contract" AND
-    NOT FLOATTEST STREQUAL "fp-contract" AND NOT FLOATTEST STREQUAL "387" AND
-    NOT FLOATTEST STREQUAL "msvc")
-    message(FATAL_ERROR "\"${FLOATTEST}\" is not a valid value for FLOATTEST.")
-  endif()
-endif()
-
-foreach(libtype ${TEST_LIBTYPES})
-  if(libtype STREQUAL "static")
-    set(suffix -static)
-  endif()
-  if(WITH_TURBOJPEG)
-    add_test(tjunittest-${libtype}
-      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix})
-    add_test(tjunittest-${libtype}-alloc
-      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix} -alloc)
-    add_test(tjunittest-${libtype}-yuv
-      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix} -yuv)
-    add_test(tjunittest-${libtype}-yuv-alloc
-      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix} -yuv -alloc)
-    add_test(tjunittest-${libtype}-yuv-nopad
-      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix} -yuv -noyuvpad)
-    add_test(tjunittest-${libtype}-bmp
-      ${CMAKE_CROSSCOMPILING_EMULATOR} tjunittest${suffix} -bmp)
-
-    set(MD5_PPM_GRAY_TILE 89d3ca21213d9d864b50b4e4e7de4ca6)
-    set(MD5_PPM_420_8x8_TILE 847fceab15c5b7b911cb986cf0f71de3)
-    set(MD5_PPM_420_16x16_TILE ca45552a93687e078f7137cc4126a7b0)
-    set(MD5_PPM_420_32x32_TILE d8676f1d6b68df358353bba9844f4a00)
-    set(MD5_PPM_420_64x64_TILE 4e4c1a3d7ea4bace4f868bcbe83b7050)
-    set(MD5_PPM_420_128x128_TILE f24c3429c52265832beab9df72a0ceae)
-    set(MD5_PPM_420M_8x8_TILE bc25320e1f4c31ce2e610e43e9fd173c)
-    set(MD5_PPM_420M_TILE 75ffdf14602258c5c189522af57fa605)
-    set(MD5_PPM_422_8x8_TILE d83dacd9fc73b0a6f10c09acad64eb1e)
-    set(MD5_PPM_422_16x16_TILE 35077fb610d72dd743b1eb0cbcfe10fb)
-    set(MD5_PPM_422_32x32_TILE e6902ed8a449ecc0f0d6f2bf945f65f7)
-    set(MD5_PPM_422_64x64_TILE 2b4502a8f316cedbde1da7bce3d2231e)
-    set(MD5_PPM_422_128x128_TILE f0b5617d578f5e13c8eee215d64d4877)
-    set(MD5_PPM_422M_8x8_TILE 828941d7f41cd6283abd6beffb7fd51d)
-    set(MD5_PPM_422M_TILE e877ae1324c4a280b95376f7f018172f)
-    set(MD5_PPM_444_TILE 7964e41e67cfb8d0a587c0aa4798f9c3)
-
-    # Test compressing from/decompressing to an arbitrary subregion of a larger
-    # image buffer
-    add_test(tjbench-${libtype}-tile-cp
-      ${CMAKE_COMMAND} -E copy_if_different ${TESTIMAGES}/testorig.ppm
-        testout_tile.ppm)
-    add_test(tjbench-${libtype}-tile
-      ${CMAKE_CROSSCOMPILING_EMULATOR} tjbench${suffix} testout_tile.ppm 95
-        -rgb -quiet -tile -benchtime 0.01 -warmup 0)
-    set_tests_properties(tjbench-${libtype}-tile
-      PROPERTIES DEPENDS tjbench-${libtype}-tile-cp)
-
-    foreach(tile 8 16 32 64 128)
-      add_test(tjbench-${libtype}-tile-gray-${tile}x${tile}-cmp
-        ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP} ${MD5_PPM_GRAY_TILE}
-          testout_tile_GRAY_Q95_${tile}x${tile}.ppm)
-      foreach(subsamp 420 422)
-        add_test(tjbench-${libtype}-tile-${subsamp}-${tile}x${tile}-cmp
-          ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP}
-            ${MD5_PPM_${subsamp}_${tile}x${tile}_TILE}
-            testout_tile_${subsamp}_Q95_${tile}x${tile}.ppm)
-      endforeach()
-      add_test(tjbench-${libtype}-tile-444-${tile}x${tile}-cmp
-        ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP} ${MD5_PPM_444_TILE}
-          testout_tile_444_Q95_${tile}x${tile}.ppm)
-      foreach(subsamp gray 420 422 444)
-        set_tests_properties(tjbench-${libtype}-tile-${subsamp}-${tile}x${tile}-cmp
-          PROPERTIES DEPENDS tjbench-${libtype}-tile)
-      endforeach()
-    endforeach()
-
-    add_test(tjbench-${libtype}-tilem-cp
-      ${CMAKE_COMMAND} -E copy_if_different ${TESTIMAGES}/testorig.ppm
-        testout_tilem.ppm)
-    add_test(tjbench-${libtype}-tilem
-      ${CMAKE_CROSSCOMPILING_EMULATOR} tjbench${suffix} testout_tilem.ppm 95
-        -rgb -fastupsample -quiet -tile -benchtime 0.01 -warmup 0)
-    set_tests_properties(tjbench-${libtype}-tilem
-      PROPERTIES DEPENDS tjbench-${libtype}-tilem-cp)
-
-    add_test(tjbench-${libtype}-tile-420m-8x8-cmp
-      ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP} ${MD5_PPM_420M_8x8_TILE}
-        testout_tilem_420_Q95_8x8.ppm)
-    add_test(tjbench-${libtype}-tile-422m-8x8-cmp
-      ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP} ${MD5_PPM_422M_8x8_TILE}
-        testout_tilem_422_Q95_8x8.ppm)
-    foreach(tile 16 32 64 128)
-      foreach(subsamp 420 422)
-        add_test(tjbench-${libtype}-tile-${subsamp}m-${tile}x${tile}-cmp
-          ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP}
-            ${MD5_PPM_${subsamp}M_TILE}
-            testout_tilem_${subsamp}_Q95_${tile}x${tile}.ppm)
-      endforeach()
-    endforeach()
-    foreach(tile 8 16 32 64 128)
-      foreach(subsamp 420 422)
-        set_tests_properties(tjbench-${libtype}-tile-${subsamp}m-${tile}x${tile}-cmp
-          PROPERTIES DEPENDS tjbench-${libtype}-tilem)
-      endforeach()
-    endforeach()
-  endif()
-
-  # These tests are carefully crafted to provide full coverage of as many of
-  # the underlying algorithms as possible (including all of the
-  # SIMD-accelerated ones.)
-
-  macro(add_bittest PROG NAME ARGS OUTFILE INFILE MD5SUM)
-    add_test(${PROG}-${libtype}-${NAME}
-      ${CMAKE_CROSSCOMPILING_EMULATOR} ${PROG}${suffix} ${ARGS}
-        -outfile ${OUTFILE} ${INFILE})
-    add_test(${PROG}-${libtype}-${NAME}-cmp
-      ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP} ${MD5SUM} ${OUTFILE})
-    set_tests_properties(${PROG}-${libtype}-${NAME}-cmp PROPERTIES
-      DEPENDS ${PROG}-${libtype}-${NAME})
-    if(${ARGC} GREATER 6)
-      set(DEPENDS ${ARGN})
-      set_tests_properties(${PROG}-${libtype}-${NAME} PROPERTIES
-        DEPENDS ${DEPENDS})
-    endif()
-  endmacro()
-
-  # CC: null  SAMP: fullsize  FDCT: islow  ENT: huff
-  add_bittest(cjpeg rgb-islow "-rgb;-dct;int;-icc;${TESTIMAGES}/test1.icc"
-    testout_rgb_islow.jpg ${TESTIMAGES}/testorig.ppm
-    ${MD5_JPEG_RGB_ISLOW})
-
-  # CC: null  SAMP: fullsize  IDCT: islow  ENT: huff
-  add_bittest(djpeg rgb-islow "-dct;int;-ppm;-icc;testout_rgb_islow.icc"
-    testout_rgb_islow.ppm testout_rgb_islow.jpg
-    ${MD5_PPM_RGB_ISLOW} cjpeg-${libtype}-rgb-islow)
-
-  add_test(djpeg-${libtype}-rgb-islow-icc-cmp
-    ${CMAKE_CROSSCOMPILING_EMULATOR} ${MD5CMP}
-      b06a39d730129122e85c1363ed1bbc9e testout_rgb_islow.icc)
-  set_tests_properties(djpeg-${libtype}-rgb-islow-icc-cmp PROPERTIES
-    DEPENDS djpeg-${libtype}-rgb-islow)
-
-  add_bittest(jpegtran icc "-copy;all;-icc;${TESTIMAGES}/test2.icc"
-    testout_rgb_islow2.jpg testout_rgb_islow.jpg
-    ${MD5_JPEG_RGB_ISLOW2} cjpeg-${libtype}-rgb-islow)
-
-  if(NOT WITH_12BIT)
-    # CC: RGB->RGB565  SAMP: fullsize  IDCT: islow  ENT: huff
-    add_bittest(djpeg rgb-islow-565 "-dct;int;-rgb565;-dither;none;-bmp"
-      testout_rgb_islow_565.bmp testout_rgb_islow.jpg
-      ${MD5_BMP_RGB_ISLOW_565} cjpeg-${libtype}-rgb-islow)
-
-    # CC: RGB->RGB565 (dithered)  SAMP: fullsize  IDCT: islow  ENT: huff
-    add_bittest(djpeg rgb-islow-565D "-dct;int;-rgb565;-bmp"
-      testout_rgb_islow_565D.bmp testout_rgb_islow.jpg
-      ${MD5_BMP_RGB_ISLOW_565D} cjpeg-${libtype}-rgb-islow)
-  endif()
-
-  # CC: RGB->YCC  SAMP: fullsize/h2v1  FDCT: ifast  ENT: 2-pass huff
-  add_bittest(cjpeg 422-ifast-opt "-sample;2x1;-dct;fast;-opt"
-    testout_422_ifast_opt.jpg ${TESTIMAGES}/testorig.ppm
-    ${MD5_JPEG_422_IFAST_OPT})
-
-  # CC: YCC->RGB  SAMP: fullsize/h2v1 fancy  IDCT: ifast  ENT: huff
-  add_bittest(djpeg 422-ifast "-dct;fast"
-    testout_422_ifast.ppm testout_422_ifast_opt.jpg
-    ${MD5_PPM_422_IFAST} cjpeg-${libtype}-422-ifast-opt)
-
-  # CC: RGB->YCC  SAMP: fullsize/h1v2  FDCT: islow  ENT: huff
-  add_bittest(cjpeg 440-islow "-sample;1x2;-dct;int"
-    testout_440_islow.jpg ${TESTIMAGES}/testorig.ppm
-    ${MD5_JPEG_440_ISLOW})
-
-  # CC: YCC->RGB  SAMP: fullsize/h1v2 fancy  IDCT: islow  ENT: huff
-  add_bittest(djpeg 440-islow "-dct;int"
-    testout_440_islow.ppm testout_440_islow.jpg
-    ${MD5_PPM_440_ISLOW} cjpeg-${libtype}-440-islow)
-
-  # CC: YCC->RGB  SAMP: h2v1 merged  IDCT: ifast  ENT: huff
-  add_bittest(djpeg 422m-ifast "-dct;fast;-nosmooth"
-    testout_422m_ifast.ppm testout_422_ifast_opt.jpg
-    ${MD5_PPM_422M_IFAST} cjpeg-${libtype}-422-ifast-opt)
-
-  if(NOT WITH_12BIT)
-    # CC: YCC->RGB565  SAMP: h2v1 merged  IDCT: ifast  ENT: huff
-    add_bittest(djpeg 422m-ifast-565
-      "-dct;int;-nosmooth;-rgb565;-dither;none;-bmp"
-      testout_422m_ifast_565.bmp testout_422_ifast_opt.jpg
-      ${MD5_BMP_422M_IFAST_565} cjpeg-${libtype}-422-ifast-opt)
-
-    # CC: YCC->RGB565 (dithered)  SAMP: h2v1 merged  IDCT: ifast  ENT: huff
-    add_bittest(djpeg 422m-ifast-565D "-dct;int;-nosmooth;-rgb565;-bmp"
-      testout_422m_ifast_565D.bmp testout_422_ifast_opt.jpg
-      ${MD5_BMP_422M_IFAST_565D} cjpeg-${libtype}-422-ifast-opt)
-  endif()
-
-  # CC: RGB->YCC  SAMP: fullsize/h2v2  FDCT: ifast  ENT: prog huff
-  add_bittest(cjpeg 420-q100-ifast-prog
-    "-sample;2x2;-quality;100;-dct;fast;-scans;${TESTIMAGES}/test.scan"
-    testout_420_q100_ifast_prog.jpg ${TESTIMAGES}/testorig.ppm
-    ${MD5_JPEG_420_IFAST_Q100_PROG})
-
-  # CC: YCC->RGB  SAMP: fullsize/h2v2 fancy  IDCT: ifast  ENT: prog huff
-  add_bittest(djpeg 420-q100-ifast-prog "-dct;fast"
-    testout_420_q100_ifast.ppm testout_420_q100_ifast_prog.jpg
-    ${MD5_PPM_420_Q100_IFAST} cjpeg-${libtype}-420-q100-ifast-prog)
-
-  # CC: YCC->RGB  SAMP: h2v2 merged  IDCT: ifast  ENT: prog huff
-  add_bittest(djpeg 420m-q100-ifast-prog "-dct;fast;-nosmooth"
-    testout_420m_q100_ifast.ppm testout_420_q100_ifast_prog.jpg
-    ${MD5_PPM_420M_Q100_IFAST} cjpeg-${libtype}-420-q100-ifast-prog)
-
-  # CC: RGB->Gray  SAMP: fullsize  FDCT: islow  ENT: huff
-  add_bittest(cjpeg gray-islow "-gray;-dct;int"
-    testout_gray_islow.jpg ${TESTIMAGES}/testorig.ppm
-    ${MD5_JPEG_GRAY_ISLOW})
-
-  # CC: Gray->Gray  SAMP: fullsize  IDCT: islow  ENT: huff
-  add_bittest(djpeg gray-islow "-dct;int"
-    testout_gray_islow.ppm testout_gray_islow.jpg
-    ${MD5_PPM_GRAY_ISLOW} cjpeg-${libtype}-gray-islow)
-
-  # CC: Gray->RGB  SAMP: fullsize  IDCT: islow  ENT: huff
-  add_bittest(djpeg gray-islow-rgb "-dct;int;-rgb"
-    testout_gray_islow_rgb.ppm testout_gray_islow.jpg
-    ${MD5_PPM_GRAY_ISLOW_RGB} cjpeg-${libtype}-gray-islow)
-
-  if(NOT WITH_12BIT)
-    # CC: Gray->RGB565  SAMP: fullsize  IDCT: islow  ENT: huff
-    add_bittest(djpeg gray-islow-565 "-dct;int;-rgb565;-dither;none;-bmp"
-      testout_gray_islow_565.bmp testout_gray_islow.jpg
-      ${MD5_BMP_GRAY_ISLOW_565} cjpeg-${libtype}-gray-islow)
-
-    # CC: Gray->RGB565 (dithered)  SAMP: fullsize  IDCT: islow  ENT: huff
-    add_bittest(djpeg gray-islow-565D "-dct;int;-rgb565;-bmp"
-      testout_gray_islow_565D.bmp testout_gray_islow.jpg
-      ${MD5_BMP_GRAY_ISLOW_565D} cjpeg-${libtype}-gray-islow)
-  endif()
-
-  # CC: RGB->YCC  SAMP: fullsize smooth/h2v2 smooth  FDCT: islow
-  # ENT: 2-pass huff
-  add_bittest(cjpeg 420s-ifast-opt "-sample;2x2;-smooth;1;-dct;int;-opt"
-    testout_420s_ifast_opt.jpg ${TESTIMAGES}/testorig.ppm
-    ${MD5_JPEG_420S_IFAST_OPT})
-
-  if(FLOATTEST)
-    # CC: RGB->YCC  SAMP: fullsize/int  FDCT: float  ENT: prog huff
-    add_bittest(cjpeg 3x2-float-prog "-sample;3x2;-dct;float;-prog"
-      testout_3x2_float_prog.jpg ${TESTIMAGES}/testorig.ppm
-      ${MD5_JPEG_3x2_FLOAT_PROG_${FLOATTEST_UC}})
-
-    # CC: YCC->RGB  SAMP: fullsize/int  IDCT: float  ENT: prog huff
-    add_bittest(djpeg 3x2-float-prog "-dct;float"
-      testout_3x2_float.ppm testout_3x2_float_prog.jpg
-      ${MD5_PPM_3x2_FLOAT_${FLOATTEST_UC}} cjpeg-${libtype}-3x2-float-prog)
-  endif()
-
-    # CC: RGB->YCC  SAMP: fullsize/int  FDCT: ifast  ENT: prog huff
-  add_bittest(cjpeg 3x2-ifast-prog "-sample;3x2;-dct;fast;-prog"
-    testout_3x2_ifast_prog.jpg ${TESTIMAGES}/testorig.ppm
-    ${MD5_JPEG_3x2_IFAST_PROG})
-
-  # CC: YCC->RGB  SAMP: fullsize/int  IDCT: ifast  ENT: prog huff
-  add_bittest(djpeg 3x2-ifast-prog "-dct;fast"
-    testout_3x2_ifast.ppm testout_3x2_ifast_prog.jpg
-    ${MD5_PPM_3x2_IFAST} cjpeg-${libtype}-3x2-ifast-prog)
-
-  if(WITH_ARITH_ENC)
-    # CC: YCC->RGB  SAMP: fullsize/h2v2  FDCT: islow  ENT: arith
-    add_bittest(cjpeg 420-islow-ari "-dct;int;-arithmetic"
-      testout_420_islow_ari.jpg ${TESTIMAGES}/testorig.ppm
-      ${MD5_JPEG_420_ISLOW_ARI})
-
-    add_bittest(jpegtran 420-islow-ari "-arithmetic"
-      testout_420_islow_ari2.jpg ${TESTIMAGES}/testimgint.jpg
-      ${MD5_JPEG_420_ISLOW_ARI})
-
-    # CC: YCC->RGB  SAMP: fullsize  FDCT: islow  ENT: prog arith
-    add_bittest(cjpeg 444-islow-progari
-      "-sample;1x1;-dct;int;-prog;-arithmetic"
-      testout_444_islow_progari.jpg ${TESTIMAGES}/testorig.ppm
-      ${MD5_JPEG_444_ISLOW_PROGARI})
-  endif()
-
-  if(WITH_ARITH_DEC)
-    # CC: RGB->YCC  SAMP: h2v2 merged  IDCT: ifast  ENT: arith
-    add_bittest(djpeg 420m-ifast-ari "-fast;-skip;1,20;-ppm"
-      testout_420m_ifast_ari.ppm ${TESTIMAGES}/testimgari.jpg
-      ${MD5_PPM_420M_IFAST_ARI})
-
-    add_bittest(jpegtran 420-islow ""
-      testout_420_islow.jpg ${TESTIMAGES}/testimgari.jpg
-      ${MD5_JPEG_420_ISLOW})
-  endif()
-
-  # 2/1--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 16x16 islow  ENT: huff
-  # 15/8--  CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 15x15 islow  ENT: huff
-  # 13/8--  CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 13x13 islow  ENT: huff
-  # 11/8--  CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 11x11 islow  ENT: huff
-  # 9/8--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 9x9 islow  ENT: huff
-  # 7/8--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 7x7 islow/14x14 islow
-  #         ENT: huff
-  # 3/4--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 6x6 islow/12x12 islow
-  #         ENT: huff
-  # 5/8--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 5x5 islow/10x10 islow
-  #         ENT: huff
-  # 1/2--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 4x4 islow/8x8 islow
-  #         ENT: huff
-  # 3/8--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 3x3 islow/6x6 islow
-  #         ENT: huff
-  # 1/4--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 2x2 islow/4x4 islow
-  #         ENT: huff
-  # 1/8--   CC: YCC->RGB  SAMP: h2v2 merged  IDCT: 1x1 islow/2x2 islow
-  #         ENT: huff
-  foreach(scale 2_1 15_8 13_8 11_8 9_8 7_8 3_4 5_8 1_2 3_8 1_4 1_8)
-    string(REGEX REPLACE "_" "/" scalearg ${scale})
-    add_bittest(djpeg 420m-islow-${scale}
-      "-dct;int;-scale;${scalearg};-nosmooth;-ppm"
-      testout_420m_islow_${scale}.ppm ${TESTIMAGES}/${TESTORIG}
-      ${MD5_PPM_420M_ISLOW_${scale}})
-  endforeach()
-
-  if(NOT WITH_12BIT)
-    # CC: YCC->RGB (dithered)  SAMP: h2v2 fancy  IDCT: islow  ENT: huff
-    add_bittest(djpeg 420-islow-256 "-dct;int;-colors;256;-bmp"
-      testout_420_islow_256.bmp ${TESTIMAGES}/${TESTORIG}
-      ${MD5_BMP_420_ISLOW_256})
-
-    # CC: YCC->RGB565  SAMP: h2v2 fancy  IDCT: islow  ENT: huff
-    add_bittest(djpeg 420-islow-565 "-dct;int;-rgb565;-dither;none;-bmp"
-      testout_420_islow_565.bmp ${TESTIMAGES}/${TESTORIG}
-      ${MD5_BMP_420_ISLOW_565})
-
-    # CC: YCC->RGB565 (dithered)  SAMP: h2v2 fancy  IDCT: islow  ENT: huff
-    add_bittest(djpeg 420-islow-565D "-dct;int;-rgb565;-bmp"
-      testout_420_islow_565D.bmp ${TESTIMAGES}/${TESTORIG}
-      ${MD5_BMP_420_ISLOW_565D})
-
-    # CC: YCC->RGB565  SAMP: h2v2 merged  IDCT: islow  ENT: huff
-    add_bittest(djpeg 420m-islow-565
-      "-dct;int;-nosmooth;-rgb565;-dither;none;-bmp"
-      testout_420m_islow_565.bmp ${TESTIMAGES}/${TESTORIG}
-      ${MD5_BMP_420M_ISLOW_565})
-
-    # CC: YCC->RGB565 (dithered)  SAMP: h2v2 merged  IDCT: islow  ENT: huff
-    add_bittest(djpeg 420m-islow-565D "-dct;int;-nosmooth;-rgb565;-bmp"
-      testout_420m_islow_565D.bmp ${TESTIMAGES}/${TESTORIG}
-      ${MD5_BMP_420M_ISLOW_565D})
-  endif()
-
-  # Partial decode tests.  These tests are designed to cover all of the
-  # possible code paths in jpeg_skip_scanlines().
-
-  # Context rows: Yes  Intra-iMCU row: Yes  iMCU row prefetch: No   ENT: huff
-  add_bittest(djpeg 420-islow-skip15_31 "-dct;int;-skip;15,31;-ppm"
-    testout_420_islow_skip15,31.ppm ${TESTIMAGES}/${TESTORIG}
-    ${MD5_PPM_420_ISLOW_SKIP15_31})
-
-  # Context rows: Yes  Intra-iMCU row: No   iMCU row prefetch: Yes  ENT: arith
-  if(WITH_ARITH_DEC)
-    add_bittest(djpeg 420-islow-ari-skip16_139 "-dct;int;-skip;16,139;-ppm"
-      testout_420_islow_ari_skip16,139.ppm ${TESTIMAGES}/testimgari.jpg
-      ${MD5_PPM_420_ISLOW_ARI_SKIP16_139})
-  endif()
-
-  # Context rows: Yes  Intra-iMCU row: No   iMCU row prefetch: No   ENT: prog huff
-  add_test(cjpeg-${libtype}-420-islow-prog
-    ${CMAKE_CROSSCOMPILING_EMULATOR} cjpeg${suffix} -dct int -prog
-      -outfile testout_420_islow_prog.jpg ${TESTIMAGES}/testorig.ppm)
-  add_bittest(djpeg 420-islow-prog-crop62x62_71_71
-    "-dct;int;-crop;62x62+71+71;-ppm"
-    testout_420_islow_prog_crop62x62,71,71.ppm testout_420_islow_prog.jpg
-    ${MD5_PPM_420_ISLOW_PROG_CROP62x62_71_71} cjpeg-${libtype}-420-islow-prog)
-
-  # Context rows: Yes  Intra-iMCU row: No   iMCU row prefetch: No   ENT: arith
-  if(WITH_ARITH_DEC)
-    add_bittest(djpeg 420-islow-ari-crop53x53_4_4
-      "-dct;int;-crop;53x53+4+4;-ppm"
-      testout_420_islow_ari_crop53x53,4,4.ppm ${TESTIMAGES}/testimgari.jpg
-      ${MD5_PPM_420_ISLOW_ARI_CROP53x53_4_4})
-  endif()
-
-  # Context rows: No   Intra-iMCU row: Yes  ENT: huff
-  add_test(cjpeg-${libtype}-444-islow
-    ${CMAKE_CROSSCOMPILING_EMULATOR} cjpeg${suffix} -dct int -sample 1x1
-      -outfile testout_444_islow.jpg ${TESTIMAGES}/testorig.ppm)
-  add_bittest(djpeg 444-islow-skip1_6 "-dct;int;-skip;1,6;-ppm"
-    testout_444_islow_skip1,6.ppm testout_444_islow.jpg
-    ${MD5_PPM_444_ISLOW_SKIP1_6} cjpeg-${libtype}-444-islow)
-
-  # Context rows: No   Intra-iMCU row: No   ENT: prog huff
-  add_test(cjpeg-${libtype}-444-islow-prog
-    ${CMAKE_CROSSCOMPILING_EMULATOR} cjpeg${suffix} -dct int -prog -sample 1x1
-      -outfile testout_444_islow_prog.jpg ${TESTIMAGES}/testorig.ppm)
-  add_bittest(djpeg 444-islow-prog-crop98x98_13_13
-    "-dct;int;-crop;98x98+13+13;-ppm"
-    testout_444_islow_prog_crop98x98,13,13.ppm testout_444_islow_prog.jpg
-    ${MD5_PPM_444_ISLOW_PROG_CROP98x98_13_13} cjpeg-${libtype}-444-islow-prog)
-
-  # Context rows: No   Intra-iMCU row: No   ENT: arith
-  if(WITH_ARITH_ENC)
-    add_test(cjpeg-${libtype}-444-islow-ari
-      ${CMAKE_CROSSCOMPILING_EMULATOR} cjpeg${suffix} -dct int -arithmetic
-        -sample 1x1 -outfile testout_444_islow_ari.jpg
-        ${TESTIMAGES}/testorig.ppm)
-    if(WITH_ARITH_DEC)
-      add_bittest(djpeg 444-islow-ari-crop37x37_0_0
-        "-dct;int;-crop;37x37+0+0;-ppm"
-        testout_444_islow_ari_crop37x37,0,0.ppm testout_444_islow_ari.jpg
-        ${MD5_PPM_444_ISLOW_ARI_CROP37x37_0_0} cjpeg-${libtype}-444-islow-ari)
-    endif()
-  endif()
-
-  add_bittest(jpegtran crop "-crop;120x90+20+50;-transpose;-perfect"
-    testout_crop.jpg ${TESTIMAGES}/${TESTORIG}
-    ${MD5_JPEG_CROP})
-
-endforeach()
-
-add_custom_target(testclean COMMAND ${CMAKE_COMMAND} -P
-  ${CMAKE_CURRENT_SOURCE_DIR}/cmakescripts/testclean.cmake)
-
-configure_file(croptest.in croptest @ONLY)
-add_custom_target(croptest
-  COMMAND echo croptest
-  COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/croptest)
-
-if(WITH_TURBOJPEG)
-  configure_file(tjbenchtest.in tjbenchtest @ONLY)
-  configure_file(tjexampletest.in tjexampletest @ONLY)
-  if(WIN32)
-    set(BASH bash)
-  endif()
-  if(WITH_JAVA)
-    configure_file(tjbenchtest.java.in tjbenchtest.java @ONLY)
-    configure_file(tjexampletest.java.in tjexampletest.java @ONLY)
-    add_custom_target(tjtest
-      COMMAND echo tjbenchtest
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest
-      COMMAND echo tjbenchtest -alloc
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -alloc
-      COMMAND echo tjbenchtest -yuv
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -yuv
-      COMMAND echo tjbenchtest -yuv -alloc
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -yuv -alloc
-      COMMAND echo tjbenchtest -progressive
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -progressive
-      COMMAND echo tjbenchtest -progressive -yuv
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -progressive -yuv
-      COMMAND echo tjexampletest
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjexampletest
-      COMMAND echo tjbenchtest.java
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest.java
-      COMMAND echo tjbenchtest.java -yuv
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest.java -yuv
-      COMMAND echo tjbenchtest.java -progressive
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest.java -progressive
-      COMMAND echo tjexampletest.java -progressive -yuv
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest.java
-        -progressive -yuv
-      COMMAND echo tjexampletest.java
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjexampletest.java
-      DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest
-        ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest.java
-        ${CMAKE_CURRENT_BINARY_DIR}/tjexampletest)
-  else()
-    add_custom_target(tjtest
-      COMMAND echo tjbenchtest
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest
-      COMMAND echo tjbenchtest -alloc
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -alloc
-      COMMAND echo tjbenchtest -yuv
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -yuv
-      COMMAND echo tjbenchtest -yuv -alloc
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -yuv -alloc
-      COMMAND echo tjbenchtest -progressive
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -progressive
-      COMMAND echo tjbenchtest -progressive -yuv
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest -progressive -yuv
-      COMMAND echo tjexampletest
-      COMMAND ${BASH} ${CMAKE_CURRENT_BINARY_DIR}/tjexampletest
-      DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/tjbenchtest)
-  endif()
-endif()
-
-
-###############################################################################
-# INSTALLATION
-###############################################################################
-
-set(EXE ${CMAKE_EXECUTABLE_SUFFIX})
-
-if(WITH_TURBOJPEG)
-  if(ENABLE_SHARED)
-    install(TARGETS turbojpeg EXPORT ${CMAKE_PROJECT_NAME}Targets
-      INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
-      ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
-      LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
-      RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
-    install(TARGETS tjbench
-      RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
-    if(NOT CMAKE_VERSION VERSION_LESS "3.1" AND MSVC AND
-      CMAKE_C_LINKER_SUPPORTS_PDB)
-      install(FILES "$<TARGET_PDB_FILE:turbojpeg>"
-        DESTINATION ${CMAKE_INSTALL_BINDIR} OPTIONAL)
-    endif()
-  endif()
-  if(ENABLE_STATIC)
-    install(TARGETS turbojpeg-static EXPORT ${CMAKE_PROJECT_NAME}Targets
-      INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
-      ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-    if(NOT ENABLE_SHARED)
-      if(MSVC_IDE OR XCODE)
-        set(DIR "${CMAKE_CURRENT_BINARY_DIR}/\${CMAKE_INSTALL_CONFIG_NAME}")
-      else()
-        set(DIR ${CMAKE_CURRENT_BINARY_DIR})
-      endif()
-      install(PROGRAMS ${DIR}/tjbench-static${EXE}
-        DESTINATION ${CMAKE_INSTALL_BINDIR} RENAME tjbench${EXE})
-    endif()
-  endif()
-  install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/turbojpeg.h
-    DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
-endif()
-
-if(ENABLE_STATIC)
-  install(TARGETS jpeg-static EXPORT ${CMAKE_PROJECT_NAME}Targets
-    INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
-    ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-  if(NOT ENABLE_SHARED)
-    if(MSVC_IDE OR XCODE)
-      set(DIR "${CMAKE_CURRENT_BINARY_DIR}/\${CMAKE_INSTALL_CONFIG_NAME}")
-    else()
-      set(DIR ${CMAKE_CURRENT_BINARY_DIR})
-    endif()
-    install(PROGRAMS ${DIR}/cjpeg-static${EXE}
-      DESTINATION ${CMAKE_INSTALL_BINDIR} RENAME cjpeg${EXE})
-    install(PROGRAMS ${DIR}/djpeg-static${EXE}
-      DESTINATION ${CMAKE_INSTALL_BINDIR} RENAME djpeg${EXE})
-    install(PROGRAMS ${DIR}/jpegtran-static${EXE}
-      DESTINATION ${CMAKE_INSTALL_BINDIR} RENAME jpegtran${EXE})
-  endif()
-endif()
-
-install(TARGETS rdjpgcom wrjpgcom RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
-
-install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/README.ijg
-  ${CMAKE_CURRENT_SOURCE_DIR}/README.md ${CMAKE_CURRENT_SOURCE_DIR}/example.txt
-  ${CMAKE_CURRENT_SOURCE_DIR}/tjexample.c
-  ${CMAKE_CURRENT_SOURCE_DIR}/libjpeg.txt
-  ${CMAKE_CURRENT_SOURCE_DIR}/structure.txt
-  ${CMAKE_CURRENT_SOURCE_DIR}/usage.txt ${CMAKE_CURRENT_SOURCE_DIR}/wizard.txt
-  ${CMAKE_CURRENT_SOURCE_DIR}/LICENSE.md DESTINATION ${CMAKE_INSTALL_DOCDIR})
-if(WITH_JAVA)
-  install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/java/TJExample.java
-    DESTINATION ${CMAKE_INSTALL_DOCDIR})
-endif()
-
-if(UNIX OR MINGW)
-  install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/cjpeg.1
-    ${CMAKE_CURRENT_SOURCE_DIR}/djpeg.1 ${CMAKE_CURRENT_SOURCE_DIR}/jpegtran.1
-    ${CMAKE_CURRENT_SOURCE_DIR}/rdjpgcom.1
-    ${CMAKE_CURRENT_SOURCE_DIR}/wrjpgcom.1
-    DESTINATION ${CMAKE_INSTALL_MANDIR}/man1)
-endif()
-install(FILES ${CMAKE_CURRENT_BINARY_DIR}/pkgscripts/libjpeg.pc
-  ${CMAKE_CURRENT_BINARY_DIR}/pkgscripts/libturbojpeg.pc
-  DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
-install(FILES
-  ${CMAKE_CURRENT_BINARY_DIR}/pkgscripts/${CMAKE_PROJECT_NAME}Config.cmake
-  ${CMAKE_CURRENT_BINARY_DIR}/pkgscripts/${CMAKE_PROJECT_NAME}ConfigVersion.cmake
-  DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/${CMAKE_PROJECT_NAME})
-install(EXPORT ${CMAKE_PROJECT_NAME}Targets
-  NAMESPACE ${CMAKE_PROJECT_NAME}::
-  DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/${CMAKE_PROJECT_NAME})
-
-install(FILES ${CMAKE_CURRENT_BINARY_DIR}/jconfig.h
-  ${CMAKE_CURRENT_SOURCE_DIR}/jerror.h ${CMAKE_CURRENT_SOURCE_DIR}/jmorecfg.h
-  ${CMAKE_CURRENT_SOURCE_DIR}/jpeglib.h
-  DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
-
-include(cmakescripts/BuildPackages.cmake)
-
-configure_file("${CMAKE_CURRENT_SOURCE_DIR}/cmakescripts/cmake_uninstall.cmake.in"
-  "cmake_uninstall.cmake" IMMEDIATE @ONLY)
-
-add_custom_target(uninstall COMMAND ${CMAKE_COMMAND} -P cmake_uninstall.cmake)
+endif()
\ No newline at end of file
diff --git a/cmake/CMakeLists.png b/cmake/CMakeLists.png
new file mode 100644
index 0000000000..2521ab41be
--- /dev/null
+++ b/cmake/CMakeLists.png
@@ -0,0 +1,741 @@
+# CMakeLists.txt
+
+# Copyright (C) 2018 Cosmin Truta
+# Copyright (C) 2007,2009-2018 Glenn Randers-Pehrson
+# Written by Christian Ehrlicher, 2007
+# Revised by Roger Lowman, 2009-2010
+# Revised by Clifford Yapp, 2011-2012,2017
+# Revised by Roger Leigh, 2016
+# Revised by Andreas Franek, 2016
+# Revised by Sam Serrels, 2017
+# Revised by Vadim Barkov, 2017
+# Revised by Vicky Pfau, 2018
+# Revised by Cameron Cawley, 2018
+# Revised by Cosmin Truta, 2018
+# Revised by Kyle Bentley, 2018
+
+# This code is released under the libpng license.
+# For conditions of distribution and use, see the disclaimer
+# and license in png.h
+
+cmake_minimum_required(VERSION 3.10)
+cmake_policy(VERSION 3.1)
+# When using CMake 3.4 and later, don't export symbols from executables unless
+# the CMAKE_ENABLE_EXPORTS variable is set.
+if(POLICY CMP0065)
+  cmake_policy(SET CMP0065 NEW)
+endif()
+if (POLICY CMP0077)
+  cmake_policy(SET CMP0077 NEW)
+endif()
+set(CMAKE_ALLOW_LOOSE_LOOP_CONSTRUCTS ON)
+
+project(libpng C ASM)
+enable_testing()
+
+set(PNGLIB_MAJOR 1)
+set(PNGLIB_MINOR 6)
+set(PNGLIB_RELEASE 37)
+set(PNGLIB_NAME libpng${PNGLIB_MAJOR}${PNGLIB_MINOR})
+set(PNGLIB_VERSION ${PNGLIB_MAJOR}.${PNGLIB_MINOR}.${PNGLIB_RELEASE})
+
+include(GNUInstallDirs)
+
+# needed packages
+
+# Allow users to specify location of Zlib.
+# Useful if zlib is being built alongside this as a sub-project.
+option(PNG_BUILD_ZLIB "Custom zlib Location, else find_package is used" ON)
+
+if(NOT PNG_BUILD_ZLIB)
+  find_package(ZLIB REQUIRED)
+  include_directories(${ZLIB_INCLUDE_DIR})
+endif()
+
+if(UNIX AND NOT APPLE AND NOT BEOS AND NOT HAIKU)
+  find_library(M_LIBRARY m)
+else()
+  # libm is not needed and/or not available
+  set(M_LIBRARY "")
+endif()
+
+# COMMAND LINE OPTIONS
+option(PNG_SHARED "Build shared lib" OFF)
+option(PNG_STATIC "Build static lib" ON)
+option(PNG_TESTS  "Build libpng tests" OFF)
+
+# Many more configuration options could be added here
+option(PNG_FRAMEWORK "Build OS X framework" OFF)
+option(PNG_DEBUG "Build with debug output" OFF)
+option(PNG_HARDWARE_OPTIMIZATIONS "Enable hardware optimizations" OFF)
+
+set(PNG_PREFIX "" CACHE STRING "Prefix to add to the API function names")
+set(DFA_XTRA "" CACHE FILEPATH "File containing extra configuration settings")
+
+if(PNG_HARDWARE_OPTIMIZATIONS)
+
+# set definitions and sources for arm
+if(CMAKE_SYSTEM_PROCESSOR MATCHES "^arm" OR
+  CMAKE_SYSTEM_PROCESSOR MATCHES "^aarch64")
+  set(PNG_ARM_NEON_POSSIBLE_VALUES check on off)
+  set(PNG_ARM_NEON "check" CACHE STRING "Enable ARM NEON optimizations:
+     check: (default) use internal checking code;
+     off: disable the optimizations;
+     on: turn on unconditionally.")
+  set_property(CACHE PNG_ARM_NEON PROPERTY STRINGS
+     ${PNG_ARM_NEON_POSSIBLE_VALUES})
+  list(FIND PNG_ARM_NEON_POSSIBLE_VALUES ${PNG_ARM_NEON} index)
+  if(index EQUAL -1)
+    message(FATAL_ERROR
+            "PNG_ARM_NEON must be one of [${PNG_ARM_NEON_POSSIBLE_VALUES}]")
+  elseif(NOT ${PNG_ARM_NEON} STREQUAL "off")
+    set(libpng_arm_sources
+      arm/arm_init.c
+      arm/filter_neon.S
+      arm/filter_neon_intrinsics.c
+      arm/palette_neon_intrinsics.c)
+
+    if(${PNG_ARM_NEON} STREQUAL "on")
+      add_definitions(-DPNG_ARM_NEON_OPT=2)
+    elseif(${PNG_ARM_NEON} STREQUAL "check")
+      add_definitions(-DPNG_ARM_NEON_CHECK_SUPPORTED)
+    endif()
+  else()
+    add_definitions(-DPNG_ARM_NEON_OPT=0)
+  endif()
+endif()
+
+# set definitions and sources for powerpc
+if(CMAKE_SYSTEM_PROCESSOR MATCHES "^powerpc*" OR
+   CMAKE_SYSTEM_PROCESSOR MATCHES "^ppc64*")
+  set(PNG_POWERPC_VSX_POSSIBLE_VALUES on off)
+  set(PNG_POWERPC_VSX "on" CACHE STRING "Enable POWERPC VSX optimizations:
+     off: disable the optimizations.")
+  set_property(CACHE PNG_POWERPC_VSX PROPERTY STRINGS
+     ${PNG_POWERPC_VSX_POSSIBLE_VALUES})
+  list(FIND PNG_POWERPC_VSX_POSSIBLE_VALUES ${PNG_POWERPC_VSX} index)
+  if(index EQUAL -1)
+    message(FATAL_ERROR
+            "PNG_POWERPC_VSX must be one of [${PNG_POWERPC_VSX_POSSIBLE_VALUES}]")
+  elseif(NOT ${PNG_POWERPC_VSX} STREQUAL "off")
+    set(libpng_powerpc_sources
+      powerpc/powerpc_init.c
+      powerpc/filter_vsx_intrinsics.c)
+    if(${PNG_POWERPC_VSX} STREQUAL "on")
+      add_definitions(-DPNG_POWERPC_VSX_OPT=2)
+    endif()
+  else()
+    add_definitions(-DPNG_POWERPC_VSX_OPT=0)
+  endif()
+endif()
+
+# set definitions and sources for intel
+if(CMAKE_SYSTEM_PROCESSOR MATCHES "^i?86" OR
+   CMAKE_SYSTEM_PROCESSOR MATCHES "^x86_64*")
+  set(PNG_INTEL_SSE_POSSIBLE_VALUES on off)
+  set(PNG_INTEL_SSE "on" CACHE STRING "Enable INTEL_SSE optimizations:
+     off: disable the optimizations")
+  set_property(CACHE PNG_INTEL_SSE PROPERTY STRINGS
+     ${PNG_INTEL_SSE_POSSIBLE_VALUES})
+  list(FIND PNG_INTEL_SSE_POSSIBLE_VALUES ${PNG_INTEL_SSE} index)
+  if(index EQUAL -1)
+    message(FATAL_ERROR
+            "PNG_INTEL_SSE must be one of [${PNG_INTEL_SSE_POSSIBLE_VALUES}]")
+  elseif(NOT ${PNG_INTEL_SSE} STREQUAL "off")
+    set(libpng_intel_sources
+      intel/intel_init.c
+      intel/filter_sse2_intrinsics.c)
+    if(${PNG_INTEL_SSE} STREQUAL "on")
+      add_definitions(-DPNG_INTEL_SSE_OPT=1)
+    endif()
+  else()
+    add_definitions(-DPNG_INTEL_SSE_OPT=0)
+  endif()
+endif()
+
+# set definitions and sources for MIPS
+if(CMAKE_SYSTEM_PROCESSOR MATCHES "mipsel*" OR
+   CMAKE_SYSTEM_PROCESSOR MATCHES "mips64el*")
+  set(PNG_MIPS_MSA_POSSIBLE_VALUES on off)
+  set(PNG_MIPS_MSA "on" CACHE STRING "Enable MIPS_MSA optimizations:
+     off: disable the optimizations")
+  set_property(CACHE PNG_MIPS_MSA PROPERTY STRINGS
+     ${PNG_MIPS_MSA_POSSIBLE_VALUES})
+  list(FIND PNG_MIPS_MSA_POSSIBLE_VALUES ${PNG_MIPS_MSA} index)
+  if(index EQUAL -1)
+    message(FATAL_ERROR
+            "PNG_MIPS_MSA must be one of [${PNG_MIPS_MSA_POSSIBLE_VALUES}]")
+  elseif(NOT ${PNG_MIPS_MSA} STREQUAL "off")
+    set(libpng_mips_sources
+      mips/mips_init.c
+      mips/filter_msa_intrinsics.c)
+    if(${PNG_MIPS_MSA} STREQUAL "on")
+      add_definitions(-DPNG_MIPS_MSA_OPT=2)
+    endif()
+  else()
+    add_definitions(-DPNG_MIPS_MSA_OPT=0)
+  endif()
+endif()
+
+else(PNG_HARDWARE_OPTIMIZATIONS)
+
+# set definitions and sources for arm
+if(CMAKE_SYSTEM_PROCESSOR MATCHES "^arm" OR
+   CMAKE_SYSTEM_PROCESSOR MATCHES "^aarch64")
+  add_definitions(-DPNG_ARM_NEON_OPT=0)
+endif()
+
+# set definitions and sources for powerpc
+if(CMAKE_SYSTEM_PROCESSOR MATCHES "^powerpc*" OR
+   CMAKE_SYSTEM_PROCESSOR MATCHES "^ppc64*")
+  add_definitions(-DPNG_POWERPC_VSX_OPT=0)
+endif()
+
+# set definitions and sources for intel
+if(CMAKE_SYSTEM_PROCESSOR MATCHES "^i?86" OR
+   CMAKE_SYSTEM_PROCESSOR MATCHES "^x86_64*")
+  add_definitions(-DPNG_INTEL_SSE_OPT=0)
+endif()
+
+# set definitions and sources for MIPS
+if(CMAKE_SYSTEM_PROCESSOR MATCHES "mipsel*" OR
+   CMAKE_SYSTEM_PROCESSOR MATCHES "mips64el*")
+  add_definitions(-DPNG_MIPS_MSA_OPT=0)
+endif()
+
+endif(PNG_HARDWARE_OPTIMIZATIONS)
+
+# SET LIBNAME
+set(PNG_LIB_NAME png${PNGLIB_MAJOR}${PNGLIB_MINOR})
+
+# to distinguish between debug and release lib
+set(CMAKE_DEBUG_POSTFIX "d")
+
+include(CheckCSourceCompiles)
+option(ld-version-script "Enable linker version script" ON)
+if(ld-version-script AND NOT APPLE)
+  # Check if LD supports linker scripts.
+  file(WRITE "${CMAKE_CURRENT_BINARY_DIR}/conftest.map" "VERS_1 {
+        global: sym;
+        local: *;
+};
+
+VERS_2 {
+        global: sym2;
+                main;
+} VERS_1;
+")
+  set(CMAKE_REQUIRED_FLAGS_SAVE ${CMAKE_REQUIRED_FLAGS})
+  set(CMAKE_REQUIRED_FLAGS ${CMAKE_REQUIRED_FLAGS} "-Wl,--version-script='${CMAKE_CURRENT_BINARY_DIR}/conftest.map'")
+  check_c_source_compiles("void sym(void) {}
+void sym2(void) {}
+int main(void) {return 0;}
+" HAVE_LD_VERSION_SCRIPT)
+  if(NOT HAVE_LD_VERSION_SCRIPT)
+    set(CMAKE_REQUIRED_FLAGS ${CMAKE_REQUIRED_FLAGS_SAVE} "-Wl,-M -Wl,${CMAKE_CURRENT_BINARY_DIR}/conftest.map")
+  check_c_source_compiles("void sym(void) {}
+void sym2(void) {}
+int main(void) {return 0;}
+" HAVE_SOLARIS_LD_VERSION_SCRIPT)
+  endif()
+  set(CMAKE_REQUIRED_FLAGS ${CMAKE_REQUIRED_FLAGS_SAVE})
+  file(REMOVE "${CMAKE_CURRENT_BINARY_DIR}/conftest.map")
+endif()
+
+# Find symbol prefix.  Likely obsolete and unnecessary with recent
+# toolchains (it's not done in many other projects).
+function(symbol_prefix)
+  set(SYMBOL_PREFIX)
+
+  execute_process(COMMAND "${CMAKE_C_COMPILER}" "-E" "-"
+                  INPUT_FILE /dev/null
+                  OUTPUT_VARIABLE OUT
+                  RESULT_VARIABLE STATUS)
+
+  if(CPP_FAIL)
+    message(WARNING "Failed to run the C preprocessor")
+  endif()
+
+  string(REPLACE "\n" ";" OUT "${OUT}")
+  foreach(line ${OUT})
+    string(REGEX MATCH "^PREFIX=" found_match "${line}")
+    if(found_match)
+      string(REGEX REPLACE "^PREFIX=(.*\)" "\\1" prefix "${line}")
+      string(REGEX MATCH "__USER_LABEL_PREFIX__" found_match "${prefix}")
+      if(found_match)
+        string(REGEX REPLACE "(.*)__USER_LABEL_PREFIX__(.*)" "\\1\\2" prefix "${prefix}")
+      endif()
+      set(SYMBOL_PREFIX "${prefix}")
+    endif()
+  endforeach()
+
+  message(STATUS "Symbol prefix: ${SYMBOL_PREFIX}")
+  set(SYMBOL_PREFIX "${SYMBOL_PREFIX}" PARENT_SCOPE)
+endfunction()
+
+if(UNIX)
+  symbol_prefix()
+endif()
+
+find_program(AWK NAMES gawk awk)
+
+include_directories(${CMAKE_CURRENT_BINARY_DIR})
+
+if(NOT AWK OR ANDROID)
+  # No awk available to generate sources; use pre-built pnglibconf.h
+  configure_file(${CMAKE_CURRENT_SOURCE_DIR}/scripts/pnglibconf.h.prebuilt
+                 ${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h)
+  add_custom_target(genfiles) # Dummy
+else()
+  include(CMakeParseArguments)
+  # Generate .chk from .out with awk
+  # generate_chk(INPUT inputfile OUTPUT outputfile [DEPENDS dep1 [dep2...]])
+  function(generate_chk)
+    set(options)
+    set(oneValueArgs INPUT OUTPUT)
+    set(multiValueArgs DEPENDS)
+    cmake_parse_arguments(_GC "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN})
+    if(NOT _GC_INPUT)
+      message(FATAL_ERROR "generate_chk: Missing INPUT argument")
+    endif()
+    if(NOT _GC_OUTPUT)
+      message(FATAL_ERROR "generate_chk: Missing OUTPUT argument")
+    endif()
+
+    add_custom_command(OUTPUT "${_GC_OUTPUT}"
+                       COMMAND "${CMAKE_COMMAND}"
+                               "-DINPUT=${_GC_INPUT}"
+                               "-DOUTPUT=${_GC_OUTPUT}"
+                               -P "${CMAKE_CURRENT_BINARY_DIR}/scripts/genchk.cmake"
+                       DEPENDS "${_GC_INPUT}" ${_GC_DEPENDS}
+                       WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
+  endfunction()
+
+  # Generate .out from .c with awk
+  # generate_out(INPUT inputfile OUTPUT outputfile [DEPENDS dep1 [dep2...]])
+  function(generate_out)
+    set(options)
+    set(oneValueArgs INPUT OUTPUT)
+    set(multiValueArgs DEPENDS)
+    cmake_parse_arguments(_GO "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN})
+    if(NOT _GO_INPUT)
+      message(FATAL_ERROR "generate_out: Missing INPUT argument")
+    endif()
+    if(NOT _GO_OUTPUT)
+      message(FATAL_ERROR "generate_out: Missing OUTPUT argument")
+    endif()
+
+    add_custom_command(OUTPUT "${_GO_OUTPUT}"
+                       COMMAND "${CMAKE_COMMAND}"
+                               "-DINPUT=${_GO_INPUT}"
+                               "-DOUTPUT=${_GO_OUTPUT}"
+                               -P "${CMAKE_CURRENT_BINARY_DIR}/scripts/genout.cmake"
+                       DEPENDS "${_GO_INPUT}" ${_GO_DEPENDS}
+                       WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
+  endfunction()
+
+  # Generate specific source file with awk
+  # generate_source(OUTPUT outputfile [DEPENDS dep1 [dep2...]])
+  function(generate_source)
+    set(options)
+    set(oneValueArgs OUTPUT)
+    set(multiValueArgs DEPENDS)
+    cmake_parse_arguments(_GSO "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN})
+    if(NOT _GSO_OUTPUT)
+      message(FATAL_ERROR "generate_source: Missing OUTPUT argument")
+    endif()
+
+    add_custom_command(OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/${_GSO_OUTPUT}"
+                       COMMAND "${CMAKE_COMMAND}"
+                               "-DOUTPUT=${_GSO_OUTPUT}"
+                               -P "${CMAKE_CURRENT_BINARY_DIR}/scripts/gensrc.cmake"
+                       DEPENDS ${_GSO_DEPENDS}
+                       WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
+  endfunction()
+
+  # Copy file
+  function(generate_copy source destination)
+    add_custom_command(OUTPUT "${destination}"
+                       COMMAND "${CMAKE_COMMAND}" -E remove "${destination}"
+                       COMMAND "${CMAKE_COMMAND}" -E copy "${source}"
+                                                          "${destination}"
+                       DEPENDS "${source}")
+  endfunction()
+
+  # Generate scripts/pnglibconf.h
+  generate_source(OUTPUT "scripts/pnglibconf.c"
+                  DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/scripts/pnglibconf.dfa"
+                          "${CMAKE_CURRENT_SOURCE_DIR}/scripts/options.awk"
+                          "${CMAKE_CURRENT_SOURCE_DIR}/pngconf.h")
+
+  # Generate pnglibconf.c
+  generate_source(OUTPUT "pnglibconf.c"
+                  DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/scripts/pnglibconf.dfa"
+                          "${CMAKE_CURRENT_SOURCE_DIR}/scripts/options.awk"
+                          "${CMAKE_CURRENT_SOURCE_DIR}/pngconf.h")
+
+  if(PNG_PREFIX)
+    set(PNGLIBCONF_H_EXTRA_DEPENDS
+        "${CMAKE_CURRENT_BINARY_DIR}/scripts/prefix.out"
+        "${CMAKE_CURRENT_SOURCE_DIR}/scripts/macro.lst")
+    set(PNGPREFIX_H_EXTRA_DEPENDS
+        "${CMAKE_CURRENT_BINARY_DIR}/scripts/intprefix.out")
+  endif()
+
+  generate_out(INPUT "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.c"
+               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.out")
+
+  # Generate pnglibconf.h
+  generate_source(OUTPUT "pnglibconf.h"
+                  DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.out"
+                          ${PNGLIBCONF_H_EXTRA_DEPENDS})
+
+  generate_out(INPUT "${CMAKE_CURRENT_SOURCE_DIR}/scripts/intprefix.c"
+               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/intprefix.out"
+               DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h")
+
+  generate_out(INPUT "${CMAKE_CURRENT_SOURCE_DIR}/scripts/prefix.c"
+               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/prefix.out"
+               DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/png.h"
+                       "${CMAKE_CURRENT_SOURCE_DIR}/pngconf.h"
+                       "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.out")
+
+  # Generate pngprefix.h
+  generate_source(OUTPUT "pngprefix.h"
+                  DEPENDS ${PNGPREFIX_H_EXTRA_DEPENDS})
+
+  generate_out(INPUT "${CMAKE_CURRENT_SOURCE_DIR}/scripts/sym.c"
+               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/sym.out"
+               DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h")
+
+  generate_out(INPUT "${CMAKE_CURRENT_SOURCE_DIR}/scripts/symbols.c"
+               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.out"
+               DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/png.h"
+                       "${CMAKE_CURRENT_SOURCE_DIR}/pngconf.h"
+                       "${CMAKE_CURRENT_SOURCE_DIR}/scripts/pnglibconf.h.prebuilt")
+
+  generate_out(INPUT "${CMAKE_CURRENT_SOURCE_DIR}/scripts/vers.c"
+               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/vers.out"
+               DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/png.h"
+                       "${CMAKE_CURRENT_SOURCE_DIR}/pngconf.h"
+                       "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h")
+
+  generate_chk(INPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.out"
+               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.chk"
+               DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/scripts/checksym.awk"
+                       "${CMAKE_CURRENT_SOURCE_DIR}/scripts/symbols.def")
+
+  add_custom_target(symbol-check DEPENDS
+                    "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.chk")
+
+  generate_copy("${CMAKE_CURRENT_BINARY_DIR}/scripts/sym.out"
+                "${CMAKE_CURRENT_BINARY_DIR}/libpng.sym")
+  generate_copy("${CMAKE_CURRENT_BINARY_DIR}/scripts/vers.out"
+                "${CMAKE_CURRENT_BINARY_DIR}/libpng.vers")
+
+  add_custom_target(genvers DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/libpng.vers")
+  add_custom_target(gensym DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/libpng.sym")
+
+  add_custom_target("genprebuilt"
+                    COMMAND "${CMAKE_COMMAND}"
+                            "-DOUTPUT=scripts/pnglibconf.h.prebuilt"
+                            -P "${CMAKE_CURRENT_BINARY_DIR}/scripts/gensrc.cmake"
+                    WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
+
+  # A single target handles generation of all generated files.  If
+  # they are depended upon separately by multiple targets, this
+  # confuses parallel make (it would require a separate top-level
+  # target for each file to track the dependencies properly).
+  add_custom_target(genfiles DEPENDS
+    "${CMAKE_CURRENT_BINARY_DIR}/libpng.sym"
+    "${CMAKE_CURRENT_BINARY_DIR}/libpng.vers"
+    "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.c"
+    "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h"
+    "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.out"
+    "${CMAKE_CURRENT_BINARY_DIR}/pngprefix.h"
+    "${CMAKE_CURRENT_BINARY_DIR}/scripts/intprefix.out"
+    "${CMAKE_CURRENT_BINARY_DIR}/scripts/pnglibconf.c"
+    "${CMAKE_CURRENT_BINARY_DIR}/scripts/prefix.out"
+    "${CMAKE_CURRENT_BINARY_DIR}/scripts/sym.out"
+    "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.chk"
+    "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.out"
+    "${CMAKE_CURRENT_BINARY_DIR}/scripts/vers.out")
+endif(NOT AWK OR ANDROID)
+
+# OUR SOURCES
+set(libpng_public_hdrs
+  png.h
+  pngconf.h
+  "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h"
+)
+set(libpng_private_hdrs
+  pngpriv.h
+  pngdebug.h
+  pnginfo.h
+  pngstruct.h
+)
+if(AWK AND NOT ANDROID)
+  list(APPEND libpng_private_hdrs "${CMAKE_CURRENT_BINARY_DIR}/pngprefix.h")
+endif()
+set(libpng_sources
+  ${libpng_public_hdrs}
+  ${libpng_private_hdrs}
+  png.c
+  pngerror.c
+  pngget.c
+  pngmem.c
+  pngpread.c
+  pngread.c
+  pngrio.c
+  pngrtran.c
+  pngrutil.c
+  pngset.c
+  pngtrans.c
+  pngwio.c
+  pngwrite.c
+  pngwtran.c
+  pngwutil.c
+  ${libpng_arm_sources}
+  ${libpng_intel_sources}
+  ${libpng_mips_sources}
+  ${libpng_powerpc_sources}
+)
+set(pngtest_sources
+  pngtest.c
+)
+set(pngvalid_sources
+  contrib/libtests/pngvalid.c
+)
+set(pngstest_sources
+  contrib/libtests/pngstest.c
+)
+set(pngunknown_sources
+  contrib/libtests/pngunknown.c
+)
+set(pngimage_sources
+  contrib/libtests/pngimage.c
+)
+set(pngfix_sources
+  contrib/tools/pngfix.c
+)
+set(png_fix_itxt_sources
+  contrib/tools/png-fix-itxt.c
+)
+
+if(MSVC)
+  add_definitions(-D_CRT_SECURE_NO_DEPRECATE)
+endif()
+
+if(PNG_DEBUG)
+  add_definitions(-DPNG_DEBUG)
+endif()
+
+# NOW BUILD OUR TARGET
+include_directories(${CMAKE_CURRENT_SOURCE_DIR} ${ZLIB_INCLUDE_DIR})
+
+unset(PNG_LIB_TARGETS)
+
+if(PNG_STATIC)
+  # does not work without changing name
+  set(PNG_LIB_NAME_STATIC png_static)
+  add_library(png_static STATIC ${libpng_sources})
+  add_dependencies(png_static genfiles)
+  # MSVC doesn't use a different file extension for shared vs. static
+  # libs.  We are able to change OUTPUT_NAME to remove the _static
+  # for all other platforms.
+  if(NOT MSVC)
+    set_target_properties(png_static PROPERTIES
+      OUTPUT_NAME "${PNG_LIB_NAME}"
+      CLEAN_DIRECT_OUTPUT 1)
+  else()
+    set_target_properties(png_static PROPERTIES
+      OUTPUT_NAME "${PNG_LIB_NAME}_static"
+      CLEAN_DIRECT_OUTPUT 1)
+  endif()
+  list(APPEND PNG_LIB_TARGETS png_static)
+  if(MSVC)
+    # msvc does not append 'lib' - do it here to have consistent name
+    set_target_properties(png_static PROPERTIES PREFIX "lib")
+  endif()
+  target_link_libraries(png_static ${M_LIBRARY})
+endif()
+
+if(NOT PNG_LIB_TARGETS)
+  message(SEND_ERROR
+    "No library variant selected to build. "
+    "Please enable at least one of the following options: "
+    "PNG_STATIC, PNG_SHARED, PNG_FRAMEWORK")
+endif()
+
+# Set a variable with CMake code which:
+# Creates a symlink from src to dest (if possible) or alternatively
+# copies if different.
+include(CMakeParseArguments)
+
+function(create_symlink DEST_FILE)
+
+  cmake_parse_arguments(S "" "FILE;TARGET" "" ${ARGN})
+
+  if(NOT S_TARGET AND NOT S_FILE)
+    message(FATAL_ERROR "create_symlink: Missing TARGET or FILE argument")
+  endif()
+
+  if(S_TARGET AND S_FILE)
+    message(FATAL_ERROR "create_symlink: Both source file ${S_FILE} and build target ${S_TARGET} arguments are present; can only have one.")
+  endif()
+
+  if(S_FILE)
+    # If we don't need to symlink something that's coming from a build target,
+    # we can go ahead and symlink/copy at configure time.
+    if(CMAKE_HOST_WIN32 AND NOT CYGWIN)
+      execute_process(
+        COMMAND "${CMAKE_COMMAND}" -E copy_if_different ${S_FILE} ${DEST_FILE}
+        WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
+    else()
+      execute_process(
+        COMMAND ${CMAKE_COMMAND} -E create_symlink ${S_FILE} ${DEST_FILE}
+        WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
+    endif()
+  endif()
+
+  if(S_TARGET)
+    # We need to use generator expressions, which can be a bit tricky, so for
+    # simplicity make the symlink a POST_BUILD step and use the TARGET
+    # signature of add_custom_command.
+    if(CMAKE_HOST_WIN32 AND NOT CYGWIN)
+      add_custom_command(TARGET ${S_TARGET} POST_BUILD
+        COMMAND "${CMAKE_COMMAND}" -E copy_if_different $<TARGET_LINKER_FILE_NAME:${S_TARGET}> $<TARGET_LINKER_FILE_DIR:${S_TARGET}>/${DEST_FILE})
+    else()
+      add_custom_command(TARGET ${S_TARGET} POST_BUILD
+        COMMAND "${CMAKE_COMMAND}" -E create_symlink $<TARGET_LINKER_FILE_NAME:${S_TARGET}> $<TARGET_LINKER_FILE_DIR:${S_TARGET}>/${DEST_FILE})
+    endif()
+  endif()
+
+endfunction()
+
+# Create source generation scripts.
+configure_file(${CMAKE_CURRENT_SOURCE_DIR}/scripts/genchk.cmake.in
+               ${CMAKE_CURRENT_BINARY_DIR}/scripts/genchk.cmake @ONLY)
+configure_file(${CMAKE_CURRENT_SOURCE_DIR}/scripts/genout.cmake.in
+               ${CMAKE_CURRENT_BINARY_DIR}/scripts/genout.cmake @ONLY)
+configure_file(${CMAKE_CURRENT_SOURCE_DIR}/scripts/gensrc.cmake.in
+               ${CMAKE_CURRENT_BINARY_DIR}/scripts/gensrc.cmake @ONLY)
+
+# libpng is a library so default to 'lib'
+if(NOT DEFINED CMAKE_INSTALL_LIBDIR)
+  set(CMAKE_INSTALL_LIBDIR lib)
+endif()
+
+# CREATE PKGCONFIG FILES
+# We use the same files like ./configure, so we have to set its vars.
+# Only do this on Windows for Cygwin - the files don't make much sense outside
+# of a UNIX look-alike.
+if(NOT WIN32 OR CYGWIN OR MINGW)
+  set(prefix      ${CMAKE_INSTALL_PREFIX})
+  set(exec_prefix ${CMAKE_INSTALL_PREFIX})
+  set(libdir      ${CMAKE_INSTALL_FULL_LIBDIR})
+  set(includedir  ${CMAKE_INSTALL_FULL_INCLUDEDIR})
+  set(LIBS        "-lz -lm")
+  configure_file(${CMAKE_CURRENT_SOURCE_DIR}/libpng.pc.in
+    ${CMAKE_CURRENT_BINARY_DIR}/${PNGLIB_NAME}.pc @ONLY)
+  create_symlink(libpng.pc FILE ${PNGLIB_NAME}.pc)
+
+  configure_file(${CMAKE_CURRENT_SOURCE_DIR}/libpng-config.in
+    ${CMAKE_CURRENT_BINARY_DIR}/${PNGLIB_NAME}-config @ONLY)
+  create_symlink(libpng-config FILE ${PNGLIB_NAME}-config)
+endif()
+
+# SET UP LINKS
+if(PNG_SHARED)
+  set_target_properties(png PROPERTIES
+#   VERSION 16.${PNGLIB_RELEASE}.1.6.37
+    VERSION 16.${PNGLIB_RELEASE}.0
+    SOVERSION 16
+    CLEAN_DIRECT_OUTPUT 1)
+endif()
+
+# INSTALL
+if(NOT SKIP_INSTALL_LIBRARIES AND NOT SKIP_INSTALL_ALL)
+  install(TARGETS ${PNG_LIB_TARGETS}
+          EXPORT libpng
+          RUNTIME DESTINATION bin
+          LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
+          ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
+          FRAMEWORK DESTINATION ${CMAKE_INSTALL_LIBDIR})
+
+  if(PNG_SHARED)
+    # Create a symlink for libpng.dll.a => libpng16.dll.a on Cygwin
+    if(CYGWIN OR MINGW)
+      create_symlink(libpng${CMAKE_IMPORT_LIBRARY_SUFFIX} TARGET png)
+      install(FILES $<TARGET_LINKER_FILE_DIR:png>/libpng${CMAKE_IMPORT_LIBRARY_SUFFIX}
+              DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    endif()
+
+    if(NOT WIN32)
+      create_symlink(libpng${CMAKE_SHARED_LIBRARY_SUFFIX} TARGET png)
+      install(FILES $<TARGET_LINKER_FILE_DIR:png>/libpng${CMAKE_SHARED_LIBRARY_SUFFIX}
+              DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    endif()
+  endif()
+
+  if(PNG_STATIC)
+    if(NOT WIN32 OR CYGWIN OR MINGW)
+      create_symlink(libpng${CMAKE_STATIC_LIBRARY_SUFFIX} TARGET png_static)
+      install(FILES $<TARGET_LINKER_FILE_DIR:png_static>/libpng${CMAKE_STATIC_LIBRARY_SUFFIX}
+              DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    endif()
+  endif()
+endif()
+
+if(NOT SKIP_INSTALL_HEADERS AND NOT SKIP_INSTALL_ALL)
+  install(FILES ${libpng_public_hdrs} DESTINATION include)
+  install(FILES ${libpng_public_hdrs} DESTINATION include/${PNGLIB_NAME})
+endif()
+if(NOT SKIP_INSTALL_EXECUTABLES AND NOT SKIP_INSTALL_ALL)
+  if(NOT WIN32 OR CYGWIN OR MINGW)
+    install(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/libpng-config DESTINATION bin)
+    install(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/${PNGLIB_NAME}-config DESTINATION bin)
+  endif()
+endif()
+
+if(NOT SKIP_INSTALL_PROGRAMS AND NOT SKIP_INSTALL_ALL)
+  install(TARGETS ${PNG_BIN_TARGETS}
+          RUNTIME DESTINATION bin)
+endif()
+
+if(NOT SKIP_INSTALL_FILES AND NOT SKIP_INSTALL_ALL)
+  # Install man pages
+  if(NOT PNG_MAN_DIR)
+    set(PNG_MAN_DIR "share/man")
+  endif()
+  install(FILES libpng.3 libpngpf.3 DESTINATION ${PNG_MAN_DIR}/man3)
+  install(FILES png.5 DESTINATION ${PNG_MAN_DIR}/man5)
+  # Install pkg-config files
+  if(NOT CMAKE_HOST_WIN32 OR CYGWIN OR MINGW)
+    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libpng.pc
+            DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
+    install(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/libpng-config
+            DESTINATION bin)
+    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${PNGLIB_NAME}.pc
+            DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
+    install(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/${PNGLIB_NAME}-config
+            DESTINATION bin)
+  endif()
+endif()
+
+# Create an export file that CMake users can include() to import our targets.
+if(NOT SKIP_INSTALL_EXPORT AND NOT SKIP_INSTALL_ALL)
+  install(EXPORT libpng DESTINATION lib/libpng FILE lib${PNG_LIB_NAME}.cmake)
+endif()
+
+# what's with libpng-manual.txt and all the extra files?
+
+# UNINSTALL
+# do we need this?
+
+# DIST
+# do we need this?
+
+# to create msvc import lib for mingw compiled shared lib
+# pexports libpng.dll > libpng.def
+# lib /def:libpng.def /machine:x86
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 82280e3ce9..ff187c6366 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -446,14 +446,43 @@ endif()
 
 find_package(PNG QUIET)
 find_package(ZLIB QUIET)
+if((NOT ZLIB_FOUND) AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
+  set(LIBZ_URL http://prdownloads.sourceforge.net/libpng/zlib-1.2.11.tar.gz)
+  set(LIBZ_MD5 1c9f62f0778697a09d36121ead88e08e)
+  mark_as_advanced(LIBZ_URL)
+  mark_as_advanced(LIBZ_MD5)
+  include(ExternalCMakeProject)
+  ExternalCmakeProject(libz ${LIBZ_URL} ${LIBZ_MD5} zlib . CMakeLists.zlib)
+  add_library(ZLIB::ZLIB ALIAS zlibstatic)
+  target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-src")
+  target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-build")
+  set(ZLIB_FOUND TRUE)
+  set(ZLIB_INCLUDE_DIR "${CMAKE_BINARY_DIR}/_deps/libz-src;${CMAKE_BINARY_DIR}/_deps/libz-build")
+endif()
+if((NOT PNG_FOUND) AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
+  set(LIBPNG_URL http://prdownloads.sourceforge.net/libpng/libpng-1.6.37.tar.gz)
+  set(LIBPNG_MD5 6c7519f6c75939efa0ed3053197abd54)
+  mark_as_advanced(LIBPNG_URL)
+  mark_as_advanced(LIBPNG_MD5)
+  include(ExternalCMakeProject)
+  ExternalCmakeProject(libpng ${LIBPNG_URL} ${LIBPNG_MD5} libpng . CMakeLists.png)
+  add_library(PNG::PNG ALIAS png_static)
+  target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-src")
+  target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-build")
+  set(PNG_FOUND TRUE)
+endif()
 if(PNG_FOUND AND ZLIB_FOUND)
   option(WITH_PNG "Enable PNG support" ON)
 else()
   option(WITH_PNG "Enable PNG support" OFF)
 endif()
 if(WITH_PNG)
-  find_package(PNG REQUIRED)
-  find_package(ZLIB REQUIRED)
+  if(NOT PNG_FOUND)
+    find_package(PNG REQUIRED)
+  endif()
+  if(NOT ZLIB_FOUND)
+    find_package(ZLIB REQUIRED)
+  endif()
   target_link_libraries(lammps PRIVATE PNG::PNG ZLIB::ZLIB)
   target_compile_definitions(lammps PRIVATE -DLAMMPS_PNG)
 endif()
diff --git a/cmake/CMakeLists.zlib b/cmake/CMakeLists.zlib
new file mode 100644
index 0000000000..a33f14ce64
--- /dev/null
+++ b/cmake/CMakeLists.zlib
@@ -0,0 +1,195 @@
+cmake_minimum_required(VERSION 3.10)
+# When using CMake 3.4 and later, don't export symbols from executables unless
+# the CMAKE_ENABLE_EXPORTS variable is set.
+if(POLICY CMP0065)
+  cmake_policy(SET CMP0065 NEW)
+endif()
+if (POLICY CMP0077)
+  cmake_policy(SET CMP0077 NEW)
+endif()
+set(CMAKE_ALLOW_LOOSE_LOOP_CONSTRUCTS ON)
+
+project(zlib C)
+
+set(VERSION "1.2.11")
+
+option(ASM686 "Enable building i686 assembly implementation" OFF)
+option(AMD64 "Enable building amd64 assembly implementation" OFF)
+
+set(INSTALL_BIN_DIR "${CMAKE_INSTALL_PREFIX}/bin" CACHE PATH "Installation directory for executables")
+set(INSTALL_LIB_DIR "${CMAKE_INSTALL_PREFIX}/lib" CACHE PATH "Installation directory for libraries")
+set(INSTALL_INC_DIR "${CMAKE_INSTALL_PREFIX}/include" CACHE PATH "Installation directory for headers")
+set(INSTALL_MAN_DIR "${CMAKE_INSTALL_PREFIX}/share/man" CACHE PATH "Installation directory for manual pages")
+set(INSTALL_PKGCONFIG_DIR "${CMAKE_INSTALL_PREFIX}/share/pkgconfig" CACHE PATH "Installation directory for pkgconfig (.pc) files")
+
+include(CheckTypeSize)
+include(CheckFunctionExists)
+include(CheckIncludeFile)
+include(CheckCSourceCompiles)
+
+check_include_file(sys/types.h HAVE_SYS_TYPES_H)
+check_include_file(stdint.h    HAVE_STDINT_H)
+check_include_file(stddef.h    HAVE_STDDEF_H)
+
+#
+# Check to see if we have large file support
+#
+set(CMAKE_REQUIRED_DEFINITIONS -D_LARGEFILE64_SOURCE=1)
+# We add these other definitions here because CheckTypeSize.cmake
+# in CMake 2.4.x does not automatically do so and we want
+# compatibility with CMake 2.4.x.
+if(HAVE_SYS_TYPES_H)
+    list(APPEND CMAKE_REQUIRED_DEFINITIONS -DHAVE_SYS_TYPES_H)
+endif()
+if(HAVE_STDINT_H)
+    list(APPEND CMAKE_REQUIRED_DEFINITIONS -DHAVE_STDINT_H)
+endif()
+if(HAVE_STDDEF_H)
+    list(APPEND CMAKE_REQUIRED_DEFINITIONS -DHAVE_STDDEF_H)
+endif()
+check_type_size(off64_t OFF64_T)
+check_type_size(off64_t OFF64_T)
+if(HAVE_OFF64_T)
+   add_definitions(-D_LARGEFILE64_SOURCE=1)
+endif()
+set(CMAKE_REQUIRED_DEFINITIONS) # clear variable
+
+#
+# Check for fseeko
+#
+check_function_exists(fseeko HAVE_FSEEKO)
+if(NOT HAVE_FSEEKO)
+    add_definitions(-DNO_FSEEKO)
+endif()
+
+#
+# Check for unistd.h
+#
+check_include_file(unistd.h Z_HAVE_UNISTD_H)
+
+if(MSVC)
+    set(CMAKE_DEBUG_POSTFIX "d")
+    add_definitions(-D_CRT_SECURE_NO_DEPRECATE)
+    add_definitions(-D_CRT_NONSTDC_NO_DEPRECATE)
+    include_directories(${CMAKE_CURRENT_SOURCE_DIR})
+endif()
+
+if(NOT CMAKE_CURRENT_SOURCE_DIR STREQUAL CMAKE_CURRENT_BINARY_DIR)
+    # If we're doing an out of source build and the user has a zconf.h
+    # in their source tree...
+    if(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/zconf.h)
+        file(RENAME ${CMAKE_CURRENT_SOURCE_DIR}/zconf.h ${CMAKE_CURRENT_SOURCE_DIR}/zconf.h.included)
+  endif()
+endif()
+
+set(ZLIB_PC ${CMAKE_CURRENT_BINARY_DIR}/zlib.pc)
+configure_file( ${CMAKE_CURRENT_SOURCE_DIR}/zlib.pc.cmakein
+		${ZLIB_PC} @ONLY)
+configure_file(	${CMAKE_CURRENT_SOURCE_DIR}/zconf.h.cmakein
+		${CMAKE_CURRENT_BINARY_DIR}/zconf.h @ONLY)
+include_directories(${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_SOURCE_DIR})
+
+
+#============================================================================
+# zlib
+#============================================================================
+
+set(ZLIB_PUBLIC_HDRS
+    ${CMAKE_CURRENT_BINARY_DIR}/zconf.h
+    zlib.h
+)
+set(ZLIB_PRIVATE_HDRS
+    crc32.h
+    deflate.h
+    gzguts.h
+    inffast.h
+    inffixed.h
+    inflate.h
+    inftrees.h
+    trees.h
+    zutil.h
+)
+set(ZLIB_SRCS
+    adler32.c
+    compress.c
+    crc32.c
+    deflate.c
+    gzclose.c
+    gzlib.c
+    gzread.c
+    gzwrite.c
+    inflate.c
+    infback.c
+    inftrees.c
+    inffast.c
+    trees.c
+    uncompr.c
+    zutil.c
+)
+
+if(NOT MINGW)
+    set(ZLIB_DLL_SRCS
+        win32/zlib1.rc # If present will override custom build rule below.
+    )
+endif()
+
+if(CMAKE_COMPILER_IS_GNUCC)
+    if(ASM686)
+        set(ZLIB_ASMS contrib/asm686/match.S)
+    elseif (AMD64)
+        set(ZLIB_ASMS contrib/amd64/amd64-match.S)
+    endif ()
+
+	if(ZLIB_ASMS)
+		add_definitions(-DASMV)
+		set_source_files_properties(${ZLIB_ASMS} PROPERTIES LANGUAGE C COMPILE_FLAGS -DNO_UNDERLINE)
+	endif()
+endif()
+
+if(MSVC)
+    if(ASM686)
+		ENABLE_LANGUAGE(ASM_MASM)
+        set(ZLIB_ASMS
+			contrib/masmx86/inffas32.asm
+			contrib/masmx86/match686.asm
+		)
+    elseif (AMD64)
+		ENABLE_LANGUAGE(ASM_MASM)
+        set(ZLIB_ASMS
+			contrib/masmx64/gvmat64.asm
+			contrib/masmx64/inffasx64.asm
+		)
+    endif()
+
+	if(ZLIB_ASMS)
+		add_definitions(-DASMV -DASMINF)
+	endif()
+endif()
+
+# parse the full version number from zlib.h and include in ZLIB_FULL_VERSION
+file(READ ${CMAKE_CURRENT_SOURCE_DIR}/zlib.h _zlib_h_contents)
+string(REGEX REPLACE ".*#define[ \t]+ZLIB_VERSION[ \t]+\"([-0-9A-Za-z.]+)\".*"
+    "\\1" ZLIB_FULL_VERSION ${_zlib_h_contents})
+
+if(MINGW)
+    # This gets us DLL resource information when compiling on MinGW.
+    if(NOT CMAKE_RC_COMPILER)
+        set(CMAKE_RC_COMPILER windres.exe)
+    endif()
+
+    add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/zlib1rc.obj
+                       COMMAND ${CMAKE_RC_COMPILER}
+                            -D GCC_WINDRES
+                            -I ${CMAKE_CURRENT_SOURCE_DIR}
+                            -I ${CMAKE_CURRENT_BINARY_DIR}
+                            -o ${CMAKE_CURRENT_BINARY_DIR}/zlib1rc.obj
+                            -i ${CMAKE_CURRENT_SOURCE_DIR}/win32/zlib1.rc)
+    set(ZLIB_DLL_SRCS ${CMAKE_CURRENT_BINARY_DIR}/zlib1rc.obj)
+endif(MINGW)
+
+add_library(zlibstatic STATIC ${ZLIB_SRCS} ${ZLIB_ASMS} ${ZLIB_PUBLIC_HDRS} ${ZLIB_PRIVATE_HDRS})
+
+if(UNIX)
+    # On unix-like platforms the library is almost always called libz
+   set_target_properties(zlibstatic PROPERTIES OUTPUT_NAME z)
+endif()
\ No newline at end of file
diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake
index bdcf1aa3f8..599f1d0079 100644
--- a/cmake/Modules/Packages/COMPRESS.cmake
+++ b/cmake/Modules/Packages/COMPRESS.cmake
@@ -1,4 +1,6 @@
-find_package(ZLIB REQUIRED)
+if(NOT ZLIB_FOUND)
+  find_package(ZLIB REQUIRED)
+endif()
 target_link_libraries(lammps PRIVATE ZLIB::ZLIB)
 
 find_package(PkgConfig QUIET)
@@ -8,4 +10,4 @@ if(PkgConfig_FOUND)
     target_compile_definitions(lammps PRIVATE -DLAMMPS_ZSTD)
     target_link_libraries(lammps PRIVATE PkgConfig::Zstd)
   endif()
-endif()
+endif()
\ No newline at end of file

From d905d3fbf5bfd4fa9f48240bc13b589e726ca70e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 22 May 2022 17:46:12 -0400
Subject: [PATCH 192/585] reorganize build settings and presets

---
 cmake/CMakeSettings.json    | 94 ++++++++++++-------------------------
 cmake/presets/windows.cmake |  2 +
 2 files changed, 33 insertions(+), 63 deletions(-)

diff --git a/cmake/CMakeSettings.json b/cmake/CMakeSettings.json
index b0f940277f..6d4894f5c2 100644
--- a/cmake/CMakeSettings.json
+++ b/cmake/CMakeSettings.json
@@ -8,7 +8,7 @@
       "installRoot": "${workspaceRoot}\\install\\${name}",
       "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
       "buildCommandArgs": "",
-      "ctestCommandArgs": "",
+      "ctestCommandArgs": "-V",
       "inheritEnvironments": [ "msvc_x64_x64" ],
       "variables": [
         {
@@ -26,11 +26,6 @@
           "value": "True",
           "type": "BOOL"
         },
-        {
-          "name": "PKG_PYTHON",
-          "value": "True",
-          "type": "BOOL"
-        },
         {
           "name": "ENABLE_TESTING",
           "value": "True",
@@ -46,7 +41,7 @@
       "installRoot": "${workspaceRoot}\\install\\${name}",
       "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
       "buildCommandArgs": "",
-      "ctestCommandArgs": "",
+      "ctestCommandArgs": "-V",
       "inheritEnvironments": [ "msvc_x64_x64" ],
       "variables": [
         {
@@ -64,11 +59,6 @@
           "value": "True",
           "type": "BOOL"
         },
-        {
-          "name": "PKG_PYTHON",
-          "value": "True",
-          "type": "BOOL"
-        },
         {
           "name": "ENABLE_TESTING",
           "value": "True",
@@ -102,11 +92,6 @@
           "value": "True",
           "type": "BOOL"
         },
-        {
-          "name": "PKG_PYTHON",
-          "value": "True",
-          "type": "BOOL"
-        },
         {
           "name": "ENABLE_TESTING",
           "value": "True",
@@ -122,7 +107,7 @@
       "installRoot": "${workspaceRoot}\\install\\${name}",
       "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe",
       "buildCommandArgs": "",
-      "ctestCommandArgs": "",
+      "ctestCommandArgs": "-V",
       "inheritEnvironments": [ "clang_cl_x64" ],
       "variables": [
         {
@@ -140,11 +125,6 @@
           "value": "True",
           "type": "BOOL"
         },
-        {
-          "name": "PKG_PYTHON",
-          "value": "True",
-          "type": "BOOL"
-        },
         {
           "name": "ENABLE_TESTING",
           "value": "True",
@@ -158,9 +138,16 @@
       "configurationType": "Debug",
       "buildRoot": "${workspaceRoot}\\build\\${name}",
       "installRoot": "${workspaceRoot}\\install\\${name}",
+      "buildCommandArgs": "",
+      "ctestCommandArgs": "-V",
       "inheritEnvironments": [],
       "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows-intel-llvm.cmake -C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
       "variables": [
+        {
+          "name": "PKG_ELECTRON",
+          "value": "True",
+          "type": "BOOL"
+        },
         {
           "name": "BUILD_SHARED_LIBS",
           "value": "True",
@@ -176,11 +163,6 @@
           "value": "True",
           "type": "BOOL"
         },
-        {
-          "name": "PKG_PYTHON",
-          "value": "True",
-          "type": "BOOL"
-        },
         {
           "name": "ENABLE_TESTING",
           "value": "True",
@@ -190,11 +172,6 @@
           "name": "FFT",
           "value": "MKL",
           "type": "STRING"
-        },
-        {
-          "name": "PKG_PLUGIN",
-          "value": "True",
-          "type": "BOOL"
         }
       ]
     },
@@ -205,8 +182,15 @@
       "buildRoot": "${workspaceRoot}\\build\\${name}",
       "installRoot": "${workspaceRoot}\\install\\${name}",
       "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows-intel-llvm.cmake -C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
+      "buildCommandArgs": "",
+      "ctestCommandArgs": "-V",
       "inheritEnvironments": [],
       "variables": [
+        {
+          "name": "PKG_ELECTRON",
+          "value": "True",
+          "type": "BOOL"
+        },
         {
           "name": "BUILD_SHARED_LIBS",
           "value": "True",
@@ -222,11 +206,6 @@
           "value": "True",
           "type": "BOOL"
         },
-        {
-          "name": "PKG_PYTHON",
-          "value": "True",
-          "type": "BOOL"
-        },
         {
           "name": "ENABLE_TESTING",
           "value": "True",
@@ -236,11 +215,6 @@
           "name": "FFT",
           "value": "MKL",
           "type": "STRING"
-        },
-        {
-          "name": "PKG_PLUGIN",
-          "value": "True",
-          "type": "BOOL"
         }
       ]
     },
@@ -251,8 +225,15 @@
       "buildRoot": "${workspaceRoot}\\build\\${name}",
       "installRoot": "${workspaceRoot}\\install\\${name}",
       "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows-intel-classic.cmake -C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
+      "buildCommandArgs": "",
+      "ctestCommandArgs": "-V",
       "inheritEnvironments": [],
       "variables": [
+        {
+          "name": "PKG_ELECTRON",
+          "value": "True",
+          "type": "BOOL"
+        },
         {
           "name": "BUILD_SHARED_LIBS",
           "value": "True",
@@ -268,11 +249,6 @@
           "value": "True",
           "type": "BOOL"
         },
-        {
-          "name": "PKG_PYTHON",
-          "value": "True",
-          "type": "BOOL"
-        },
         {
           "name": "ENABLE_TESTING",
           "value": "False",
@@ -282,11 +258,6 @@
           "name": "FFT",
           "value": "MKL",
           "type": "STRING"
-        },
-        {
-          "name": "PKG_PLUGIN",
-          "value": "True",
-          "type": "BOOL"
         }
       ]
     },
@@ -297,8 +268,15 @@
       "buildRoot": "${workspaceRoot}\\build\\${name}",
       "installRoot": "${workspaceRoot}\\install\\${name}",
       "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows-intel-classic.cmake -C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
+      "buildCommandArgs": "",
+      "ctestCommandArgs": "-V",
       "inheritEnvironments": [],
       "variables": [
+        {
+          "name": "PKG_ELECTRON",
+          "value": "True",
+          "type": "BOOL"
+        },
         {
           "name": "BUILD_SHARED_LIBS",
           "value": "True",
@@ -314,11 +292,6 @@
           "value": "True",
           "type": "BOOL"
         },
-        {
-          "name": "PKG_PYTHON",
-          "value": "True",
-          "type": "BOOL"
-        },
         {
           "name": "ENABLE_TESTING",
           "value": "False",
@@ -328,11 +301,6 @@
           "name": "FFT",
           "value": "MKL",
           "type": "STRING"
-        },
-        {
-          "name": "PKG_PLUGIN",
-          "value": "True",
-          "type": "BOOL"
         }
       ]
     }
diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake
index c83b16d855..5a3ac217f1 100644
--- a/cmake/presets/windows.cmake
+++ b/cmake/presets/windows.cmake
@@ -9,6 +9,7 @@ set(WIN_PACKAGES
   CLASS2
   COLLOID
   COLVARS
+  COMPRESS
   CORESHELL
   DIELECTRIC
   DIFFRACTION
@@ -43,6 +44,7 @@ set(WIN_PACKAGES
   PERI
   PHONON
   POEMS
+  PLUGIN
   PTM
   QEQ
   QTB

From 46df8abe756d6f7ac5a3ef220eb0ddd5a23d98fa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 22 May 2022 17:49:54 -0400
Subject: [PATCH 193/585] rename jpeg cmake file for consistency

---
 cmake/{CMakeLists.libjpeg => CMakeLists.jpeg} | 0
 cmake/CMakeLists.txt                          | 2 +-
 2 files changed, 1 insertion(+), 1 deletion(-)
 rename cmake/{CMakeLists.libjpeg => CMakeLists.jpeg} (100%)

diff --git a/cmake/CMakeLists.libjpeg b/cmake/CMakeLists.jpeg
similarity index 100%
rename from cmake/CMakeLists.libjpeg
rename to cmake/CMakeLists.jpeg
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index ff187c6366..cffc854f0f 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -424,7 +424,7 @@ if((NOT JPEG_FOUND) AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
     mark_as_advanced(LIBJPEG_URL)
     mark_as_advanced(LIBJPEG_MD5)
     include(ExternalCMakeProject)
-    ExternalCmakeProject(libjpeg ${LIBJPEG_URL} ${LIBJPEG_MD5} libjpeg-turbo . CMakeLists.libjpeg)
+    ExternalCmakeProject(libjpeg ${LIBJPEG_URL} ${LIBJPEG_MD5} libjpeg-turbo . CMakeLists.jpeg)
     add_library(JPEG::JPEG ALIAS jpeg-static)
     target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-src")
     target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-build")

From 0069c4b56277f6bbb26ea79ff83823c27d57acc3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 22 May 2022 18:10:26 -0400
Subject: [PATCH 194/585] update docs for automatic jpeg/png/zlib library
 download and build with CMake

---
 doc/src/Build_settings.rst | 28 ++++++++++++++++------------
 1 file changed, 16 insertions(+), 12 deletions(-)

diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst
index 6053bdbf8a..76ef308d2c 100644
--- a/doc/src/Build_settings.rst
+++ b/doc/src/Build_settings.rst
@@ -287,8 +287,8 @@ Output of JPG, PNG, and movie files
 
 The :doc:`dump image <dump_image>` command has options to output JPEG or
 PNG image files.  Likewise the :doc:`dump movie <dump_image>` command
-outputs movie files in MPEG format.  Using these options requires the
-following settings:
+outputs movie files in a variety of movie formats.  Using these options
+requires the following settings:
 
 .. tabs::
 
@@ -297,15 +297,15 @@ following settings:
       .. code-block:: bash
 
          -D WITH_JPEG=value      # yes or no
-                                 # default = yes if CMake finds JPEG files, else no
+                                 # default = yes
          -D WITH_PNG=value       # yes or no
-                                 # default = yes if CMake finds PNG and ZLIB files, else no
+                                 # default = yes
          -D WITH_FFMPEG=value    # yes or no
                                  # default = yes if CMake can find ffmpeg, else no
 
-      Usually these settings are all that is needed.  If CMake cannot
-      find the graphics header, library, executable files, you can set
-      these variables:
+      Usually these settings are all that is needed.  If those libraries
+      or executables are installed but CMake cannot find the graphics header,
+      library, or executable files, you can set these variables accordingly:
 
       .. code-block:: bash
 
@@ -317,6 +317,9 @@ following settings:
          -D ZLIB_LIBRARY=path        # path to libz.a (.so) file
          -D FFMPEG_EXECUTABLE=path   # path to ffmpeg executable
 
+      Otherwise, CMake will attempt to download, build, and link with
+      jpeg, png, and zlib libraries statically from source code.
+         
    .. tab:: Traditional make
 
       .. code-block:: make
@@ -328,11 +331,12 @@ following settings:
          JPG_LIB = -ljpeg -lpng -lz       # library names
 
       As with CMake, you do not need to set ``JPG_INC`` or ``JPG_PATH``,
-      if make can find the graphics header and library files.  You must
-      specify ``JPG_LIB`` with a list of graphics libraries to include
-      in the link.  You must insure ffmpeg is in a directory where
-      LAMMPS can find it at runtime, that is a directory in your PATH
-      environment variable.
+      if make can find the graphics header and library files in their
+      default system locations.  You must specify ``JPG_LIB`` with a
+      list of graphics libraries to include in the link.  You must make
+      certain that the ffmpeg executable (or ffmpeg.exe on Windows) is
+      in a directory where LAMMPS can find it at runtime; that is
+      usually a directory list in your ``PATH`` environment variable.
 
 Using ``ffmpeg`` to output movie files requires that your machine
 supports the "popen" function in the standard runtime library.

From 9f7833668ac2f7075b6542b6b6fdafd31a24395f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 22 May 2022 18:15:10 -0400
Subject: [PATCH 195/585] whitespace

---
 cmake/Modules/Packages/COMPRESS.cmake | 2 +-
 doc/src/Build_settings.rst            | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake
index 599f1d0079..d9e2ccf7ad 100644
--- a/cmake/Modules/Packages/COMPRESS.cmake
+++ b/cmake/Modules/Packages/COMPRESS.cmake
@@ -10,4 +10,4 @@ if(PkgConfig_FOUND)
     target_compile_definitions(lammps PRIVATE -DLAMMPS_ZSTD)
     target_link_libraries(lammps PRIVATE PkgConfig::Zstd)
   endif()
-endif()
\ No newline at end of file
+endif()
diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst
index 76ef308d2c..bdae796bae 100644
--- a/doc/src/Build_settings.rst
+++ b/doc/src/Build_settings.rst
@@ -319,7 +319,7 @@ requires the following settings:
 
       Otherwise, CMake will attempt to download, build, and link with
       jpeg, png, and zlib libraries statically from source code.
-         
+
    .. tab:: Traditional make
 
       .. code-block:: make

From b461a49eee5caa45f6c6457d37ac82d8704652fb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 May 2022 11:14:17 -0400
Subject: [PATCH 196/585] use _EXECUTABLE consistently instead of _BINARY

---
 unittest/formats/CMakeLists.txt               | 32 +++++++++----------
 .../formats/compressed_dump_test_main.cpp     |  4 +--
 unittest/formats/test_atom_styles.cpp         |  5 ++-
 unittest/formats/test_dump_atom.cpp           | 24 +++++++-------
 .../formats/test_dump_atom_compressed.cpp     | 24 +++++++-------
 unittest/formats/test_dump_cfg_compressed.cpp | 14 ++++----
 unittest/formats/test_dump_custom.cpp         | 12 +++----
 .../formats/test_dump_custom_compressed.cpp   | 16 +++++-----
 unittest/formats/test_dump_local.cpp          |  6 ++--
 .../formats/test_dump_local_compressed.cpp    | 18 +++++------
 unittest/formats/test_dump_netcdf.cpp         | 12 +++----
 unittest/formats/test_dump_xyz_compressed.cpp | 12 +++----
 12 files changed, 89 insertions(+), 90 deletions(-)

diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt
index f1408de4d7..5b5dd056c9 100644
--- a/unittest/formats/CMakeLists.txt
+++ b/unittest/formats/CMakeLists.txt
@@ -64,39 +64,39 @@ if(PKG_COMPRESS AND GZIP_FOUND)
     target_link_libraries(test_dump_xyz_compressed PRIVATE lammps GTest::GMock)
 
     add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz)
-    set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_EXECUTABLE}")
+    set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_EXECUTABLE=${GZIP_EXECUTABLE}")
 
     add_test(NAME DumpCustomGZ COMMAND test_dump_custom_compressed gz)
-    set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_EXECUTABLE}")
+    set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_EXECUTABLE=${GZIP_EXECUTABLE}")
 
     add_test(NAME DumpCfgGZ COMMAND test_dump_cfg_compressed gz)
-    set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_EXECUTABLE}")
+    set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_EXECUTABLE=${GZIP_EXECUTABLE}")
 
     add_test(NAME DumpLocalGZ COMMAND test_dump_local_compressed gz)
-    set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_EXECUTABLE}")
+    set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_EXECUTABLE=${GZIP_EXECUTABLE}")
 
     add_test(NAME DumpXYZGZ COMMAND test_dump_xyz_compressed gz)
-    set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_EXECUTABLE}")
+    set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_EXECUTABLE=${GZIP_EXECUTABLE}")
 
-    find_package(PkgConfig REQUIRED)
+    find_package(PkgConfig)
     pkg_check_modules(Zstd IMPORTED_TARGET libzstd>=1.4)
-    find_program(ZSTD_BINARY NAMES zstd)
+    find_program(ZSTD_EXECUTABLE NAMES zstd)
 
-    if(Zstd_FOUND AND ZSTD_BINARY)
+    if(Zstd_FOUND AND ZSTD_EXECUTABLE)
         add_test(NAME DumpAtomZstd COMMAND test_dump_atom_compressed zstd)
-        set_tests_properties(DumpAtomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
+        set_tests_properties(DumpAtomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_EXECUTABLE=${ZSTD_EXECUTABLE}")
 
         add_test(NAME DumpCustomZstd COMMAND test_dump_custom_compressed zstd)
-        set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
+        set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_EXECUTABLE=${ZSTD_EXECUTABLE}")
 
         add_test(NAME DumpCfgZstd COMMAND test_dump_cfg_compressed zstd)
-        set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
+        set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_EXECUTABLE=${ZSTD_EXECUTABLE}")
 
         add_test(NAME DumpLocalZstd COMMAND test_dump_local_compressed zstd)
-        set_tests_properties(DumpLocalZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
+        set_tests_properties(DumpLocalZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_EXECUTABLE=${ZSTD_EXECUTABLE}")
 
         add_test(NAME DumpXYZZstd COMMAND test_dump_xyz_compressed zstd)
-        set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
+        set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_EXECUTABLE=${ZSTD_EXECUTABLE}")
     endif()
 endif()
 
@@ -121,11 +121,11 @@ if(PKG_NETCDF)
   target_link_libraries(test_dump_netcdf PRIVATE lammps GTest::GMock)
   add_test(NAME DumpNetCDF COMMAND test_dump_netcdf)
   if(NOT (NCDUMP STREQUAL "NCDUMP-NOTFOUND"))
-    set_tests_properties(DumpNetCDF PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};NCDUMP_BINARY=${NCDUMP}")
+    set_tests_properties(DumpNetCDF PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};NCDUMP_EXECUTABLE=${NCDUMP}")
   endif()
 endif()
 
 if(BUILD_TOOLS)
-    set_tests_properties(DumpAtom PROPERTIES ENVIRONMENT "BINARY2TXT_BINARY=$<TARGET_FILE:binary2txt>")
-    set_tests_properties(DumpCustom PROPERTIES ENVIRONMENT "BINARY2TXT_BINARY=$<TARGET_FILE:binary2txt>")
+    set_tests_properties(DumpAtom PROPERTIES ENVIRONMENT "BINARY2TXT_EXECUTABLE=$<TARGET_FILE:binary2txt>")
+    set_tests_properties(DumpCustom PROPERTIES ENVIRONMENT "BINARY2TXT_EXECUTABLE=$<TARGET_FILE:binary2txt>")
 endif()
diff --git a/unittest/formats/compressed_dump_test_main.cpp b/unittest/formats/compressed_dump_test_main.cpp
index e85f616776..c96682d8b7 100644
--- a/unittest/formats/compressed_dump_test_main.cpp
+++ b/unittest/formats/compressed_dump_test_main.cpp
@@ -22,7 +22,7 @@
 
 const char *COMPRESS_SUFFIX    = nullptr;
 const char *COMPRESS_EXTENSION = nullptr;
-char *COMPRESS_BINARY          = nullptr;
+char *COMPRESS_EXECUTABLE      = nullptr;
 bool verbose                   = false;
 
 int main(int argc, char **argv)
@@ -46,7 +46,7 @@ int main(int argc, char **argv)
         return 1;
     }
 
-    COMPRESS_BINARY = getenv("COMPRESS_BINARY");
+    COMPRESS_EXECUTABLE = getenv("COMPRESS_EXECUTABLE");
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index c4c79238aa..c712ffd763 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -2123,7 +2123,7 @@ TEST_F(AtomStyleTest, body_nparticle)
                              "12.0 0.0 12.0 0.0 0.0 0.0\n"
                              "0.0 1.0 0.0\n"
                              "0.0 -3.0 0.0\n";
-    FILE *fp               = fopen("input_atom_styles.data", "w");
+    FILE *fp = fopen("input_atom_styles.data", "w");
     fputs(data_file, fp);
     fclose(fp);
     BEGIN_HIDE_OUTPUT();
@@ -5159,7 +5159,7 @@ TEST_F(AtomStyleTest, oxdna)
     EXPECT_NEAR(bonus[9].shape[1], 0.5869922515711705, EPSILON);
     EXPECT_NEAR(bonus[9].shape[2], 0.5869922515711705, EPSILON);
 
-    EXPECT_NEAR(bonus[0].quat[0], 0.9890278201757743, EPSILON); 
+    EXPECT_NEAR(bonus[0].quat[0], 0.9890278201757743, EPSILON);
     EXPECT_NEAR(bonus[0].quat[1], 0.01779228232037064, EPSILON);
     EXPECT_NEAR(bonus[0].quat[2], -0.14337734159225404, EPSILON);
     EXPECT_NEAR(bonus[0].quat[3], 0.030827642240801516, EPSILON);
@@ -5246,7 +5246,6 @@ TEST_F(AtomStyleTest, oxdna)
     ASSERT_EQ(id5p[GETIDX(10)], -1);
 
     END_HIDE_OUTPUT();
-
 }
 
 } // namespace LAMMPS_NS
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 6303d2c019..c9e5223f19 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -25,8 +25,8 @@
 
 using ::testing::Eq;
 
-char *BINARY2TXT_BINARY = nullptr;
-bool verbose            = false;
+char *BINARY2TXT_EXECUTABLE = nullptr;
+bool verbose                = false;
 
 class DumpAtomTest : public MeltTest {
     std::string dump_style = "atom";
@@ -100,7 +100,7 @@ public:
     std::string convert_binary_to_text(std::string binary_file)
     {
         BEGIN_HIDE_OUTPUT();
-        std::string cmdline = fmt::format("{} {}", BINARY2TXT_BINARY, binary_file);
+        std::string cmdline = fmt::format("{} {}", BINARY2TXT_EXECUTABLE, binary_file);
         system(cmdline.c_str());
         END_HIDE_OUTPUT();
         return fmt::format("{}.txt", binary_file);
@@ -328,7 +328,7 @@ TEST_F(DumpAtomTest, triclinic_with_image_run0)
 
 TEST_F(DumpAtomTest, binary_run0)
 {
-    if (!BINARY2TXT_BINARY) GTEST_SKIP();
+    if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
 
     auto text_file   = text_dump_filename("run0");
     auto binary_file = binary_dump_filename("run0");
@@ -349,7 +349,7 @@ TEST_F(DumpAtomTest, binary_run0)
 
 TEST_F(DumpAtomTest, binary_with_units_run0)
 {
-    if (!BINARY2TXT_BINARY) GTEST_SKIP();
+    if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
 
     auto text_file   = text_dump_filename("with_units_run0");
     auto binary_file = binary_dump_filename("with_units_run0");
@@ -370,7 +370,7 @@ TEST_F(DumpAtomTest, binary_with_units_run0)
 
 TEST_F(DumpAtomTest, binary_with_time_run0)
 {
-    if (!BINARY2TXT_BINARY) GTEST_SKIP();
+    if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
 
     auto text_file   = text_dump_filename("with_time_run0");
     auto binary_file = binary_dump_filename("with_time_run0");
@@ -391,7 +391,7 @@ TEST_F(DumpAtomTest, binary_with_time_run0)
 
 TEST_F(DumpAtomTest, binary_triclinic_run0)
 {
-    if (!BINARY2TXT_BINARY) GTEST_SKIP();
+    if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
 
     auto text_file   = text_dump_filename("tri_run0");
     auto binary_file = binary_dump_filename("tri_run0");
@@ -413,7 +413,7 @@ TEST_F(DumpAtomTest, binary_triclinic_run0)
 
 TEST_F(DumpAtomTest, binary_triclinic_with_units_run0)
 {
-    if (!BINARY2TXT_BINARY) GTEST_SKIP();
+    if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
 
     auto text_file   = text_dump_filename("tri_with_units_run0");
     auto binary_file = binary_dump_filename("tri_with_units_run0");
@@ -435,7 +435,7 @@ TEST_F(DumpAtomTest, binary_triclinic_with_units_run0)
 
 TEST_F(DumpAtomTest, binary_triclinic_with_time_run0)
 {
-    if (!BINARY2TXT_BINARY) GTEST_SKIP();
+    if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
 
     auto text_file   = text_dump_filename("tri_with_time_run0");
     auto binary_file = binary_dump_filename("tri_with_time_run0");
@@ -457,7 +457,7 @@ TEST_F(DumpAtomTest, binary_triclinic_with_time_run0)
 
 TEST_F(DumpAtomTest, binary_triclinic_with_image_run0)
 {
-    if (!BINARY2TXT_BINARY) GTEST_SKIP();
+    if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
 
     auto text_file   = text_dump_filename("tri_with_image_run0");
     auto binary_file = binary_dump_filename("tri_with_image_run0");
@@ -649,7 +649,7 @@ TEST_F(DumpAtomTest, write_dump)
 
 TEST_F(DumpAtomTest, binary_write_dump)
 {
-    if (!BINARY2TXT_BINARY) GTEST_SKIP();
+    if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
 
     auto reference = binary_dump_filename("write_run0_ref");
     auto dump_file = fmt::format("write_{}", binary_dump_filename("write_dump_atom_run*_p%"));
@@ -693,7 +693,7 @@ int main(int argc, char **argv)
         }
     }
 
-    BINARY2TXT_BINARY = getenv("BINARY2TXT_BINARY");
+    BINARY2TXT_EXECUTABLE = getenv("BINARY2TXT_EXECUTABLE");
 
     if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
 
diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp
index dcc3d49d6e..419ad0eb81 100644
--- a/unittest/formats/test_dump_atom_compressed.cpp
+++ b/unittest/formats/test_dump_atom_compressed.cpp
@@ -33,7 +33,7 @@ public:
 
 TEST_F(DumpAtomCompressTest, compressed_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto text_file       = text_dump_filename("run0.melt");
     auto compressed_file = compressed_dump_filename("run0.melt");
@@ -62,7 +62,7 @@ TEST_F(DumpAtomCompressTest, compressed_run0)
 
 TEST_F(DumpAtomCompressTest, compressed_no_buffer_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto text_file       = text_dump_filename("no_buffer_run0.melt");
     auto compressed_file = compressed_dump_filename("no_buffer_run0.melt");
@@ -91,7 +91,7 @@ TEST_F(DumpAtomCompressTest, compressed_no_buffer_run0)
 
 TEST_F(DumpAtomCompressTest, compressed_multi_file_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_run1_*.melt";
     auto base_name_0       = "multi_file_run1_0.melt";
@@ -131,7 +131,7 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_run1)
 
 TEST_F(DumpAtomCompressTest, compressed_multi_file_with_pad_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_pad_run1_*.melt";
     auto base_name_0       = "multi_file_pad_run1_000.melt";
@@ -172,7 +172,7 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_with_pad_run1)
 
 TEST_F(DumpAtomCompressTest, compressed_multi_file_with_maxfiles_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_maxfiles_run1_*.melt";
     auto base_name_0       = "multi_file_maxfiles_run1_0.melt";
@@ -218,7 +218,7 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_with_maxfiles_run1)
 
 TEST_F(DumpAtomCompressTest, compressed_with_units_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "with_units_run0.melt";
     auto text_file       = text_dump_filename(base_name);
@@ -242,7 +242,7 @@ TEST_F(DumpAtomCompressTest, compressed_with_units_run0)
 
 TEST_F(DumpAtomCompressTest, compressed_with_time_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "with_time_run0.melt";
     auto text_file       = text_dump_filename(base_name);
@@ -266,7 +266,7 @@ TEST_F(DumpAtomCompressTest, compressed_with_time_run0)
 
 TEST_F(DumpAtomCompressTest, compressed_triclinic_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "tri_run0.melt";
     auto text_file       = text_dump_filename(base_name);
@@ -291,7 +291,7 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_run0)
 
 TEST_F(DumpAtomCompressTest, compressed_triclinic_with_units_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "tri_with_units_run0.melt";
     auto text_file       = text_dump_filename(base_name);
@@ -316,7 +316,7 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_units_run0)
 
 TEST_F(DumpAtomCompressTest, compressed_triclinic_with_time_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "tri_with_time_run0.melt";
     auto text_file       = text_dump_filename(base_name);
@@ -341,7 +341,7 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_time_run0)
 
 TEST_F(DumpAtomCompressTest, compressed_triclinic_with_image_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "tri_with_image_run0.melt";
     auto text_file       = text_dump_filename(base_name);
@@ -394,7 +394,7 @@ TEST_F(DumpAtomCompressTest, compressed_modify_multi_bad_param)
 
 TEST_F(DumpAtomCompressTest, compressed_modify_clevel_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "modify_clevel_run0.melt";
     auto text_file       = text_dump_filename(base_name);
diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp
index 67d7084ab9..29afec06ce 100644
--- a/unittest/formats/test_dump_cfg_compressed.cpp
+++ b/unittest/formats/test_dump_cfg_compressed.cpp
@@ -33,7 +33,7 @@ public:
 
 TEST_F(DumpCfgCompressTest, compressed_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name        = "run*.melt.cfg";
     auto text_files       = text_dump_filename(base_name);
@@ -67,7 +67,7 @@ TEST_F(DumpCfgCompressTest, compressed_run0)
 
 TEST_F(DumpCfgCompressTest, compressed_no_buffer_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name        = "no_buffer_run*.melt.cfg";
     auto text_files       = text_dump_filename(base_name);
@@ -101,7 +101,7 @@ TEST_F(DumpCfgCompressTest, compressed_no_buffer_run0)
 
 TEST_F(DumpCfgCompressTest, compressed_unwrap_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name        = "unwrap_run*.melt.cfg";
     auto text_files       = text_dump_filename(base_name);
@@ -130,7 +130,7 @@ TEST_F(DumpCfgCompressTest, compressed_unwrap_run0)
 
 TEST_F(DumpCfgCompressTest, compressed_multi_file_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_run1_*.melt.cfg";
     auto base_name_0       = "multi_file_run1_0.melt.cfg";
@@ -172,7 +172,7 @@ TEST_F(DumpCfgCompressTest, compressed_multi_file_run1)
 
 TEST_F(DumpCfgCompressTest, compressed_multi_file_with_pad_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_pad_run1_*.melt.cfg";
     auto base_name_0       = "multi_file_pad_run1_000.melt.cfg";
@@ -214,7 +214,7 @@ TEST_F(DumpCfgCompressTest, compressed_multi_file_with_pad_run1)
 
 TEST_F(DumpCfgCompressTest, compressed_multi_file_with_maxfiles_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_maxfiles_run1_*.melt.cfg";
     auto base_name_0       = "multi_file_maxfiles_run1_0.melt.cfg";
@@ -292,7 +292,7 @@ TEST_F(DumpCfgCompressTest, compressed_modify_multi_bad_param)
 
 TEST_F(DumpCfgCompressTest, compressed_modify_clevel_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "modify_clevel_run*.melt.cfg";
     auto base_name_0       = "modify_clevel_run0.melt.cfg";
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index 40e22f5a11..ee297b194e 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -23,8 +23,8 @@
 
 using ::testing::Eq;
 
-char *BINARY2TXT_BINARY = nullptr;
-bool verbose            = false;
+char *BINARY2TXT_EXECUTABLE = nullptr;
+bool verbose                = false;
 
 class DumpCustomTest : public MeltTest {
     std::string dump_style = "custom";
@@ -100,7 +100,7 @@ public:
     std::string convert_binary_to_text(std::string binary_file)
     {
         BEGIN_HIDE_OUTPUT();
-        std::string cmdline = fmt::format("{} {}", BINARY2TXT_BINARY, binary_file);
+        std::string cmdline = fmt::format("{} {}", BINARY2TXT_EXECUTABLE, binary_file);
         system(cmdline.c_str());
         END_HIDE_OUTPUT();
         return fmt::format("{}.txt", binary_file);
@@ -210,7 +210,7 @@ TEST_F(DumpCustomTest, custom_run0)
 
 TEST_F(DumpCustomTest, binary_run1)
 {
-    if (!BINARY2TXT_BINARY) GTEST_SKIP();
+    if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
 
     auto text_file   = text_dump_filename("run1");
     auto binary_file = binary_dump_filename("run1");
@@ -251,7 +251,7 @@ TEST_F(DumpCustomTest, triclinic_run1)
 
 TEST_F(DumpCustomTest, binary_triclinic_run1)
 {
-    if (!BINARY2TXT_BINARY) GTEST_SKIP();
+    if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
 
     auto text_file   = text_dump_filename("tri_run1");
     auto binary_file = binary_dump_filename("tri_run1");
@@ -399,7 +399,7 @@ int main(int argc, char **argv)
         }
     }
 
-    BINARY2TXT_BINARY = getenv("BINARY2TXT_BINARY");
+    BINARY2TXT_EXECUTABLE = getenv("BINARY2TXT_EXECUTABLE");
 
     if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
 
diff --git a/unittest/formats/test_dump_custom_compressed.cpp b/unittest/formats/test_dump_custom_compressed.cpp
index a69fd98c41..fec751b358 100644
--- a/unittest/formats/test_dump_custom_compressed.cpp
+++ b/unittest/formats/test_dump_custom_compressed.cpp
@@ -29,7 +29,7 @@ public:
 
 TEST_F(DumpCustomCompressTest, compressed_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "custom_run1.melt";
     auto text_file       = text_dump_filename(base_name);
@@ -59,7 +59,7 @@ TEST_F(DumpCustomCompressTest, compressed_run1)
 
 TEST_F(DumpCustomCompressTest, compressed_with_time_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "with_time_custom_run1.melt";
     auto text_file       = text_dump_filename(base_name);
@@ -89,7 +89,7 @@ TEST_F(DumpCustomCompressTest, compressed_with_time_run1)
 
 TEST_F(DumpCustomCompressTest, compressed_no_buffer_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "no_buffer_custom_run1.melt";
     auto text_file       = text_dump_filename(base_name);
@@ -119,7 +119,7 @@ TEST_F(DumpCustomCompressTest, compressed_no_buffer_run1)
 
 TEST_F(DumpCustomCompressTest, compressed_triclinic_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "custom_tri_run1.melt";
     auto text_file       = text_dump_filename(base_name);
@@ -146,7 +146,7 @@ TEST_F(DumpCustomCompressTest, compressed_triclinic_run1)
 
 TEST_F(DumpCustomCompressTest, compressed_multi_file_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_run1_*.melt.custom";
     auto base_name_0       = "multi_file_run1_0.melt.custom";
@@ -188,7 +188,7 @@ TEST_F(DumpCustomCompressTest, compressed_multi_file_run1)
 
 TEST_F(DumpCustomCompressTest, compressed_multi_file_with_pad_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_pad_run1_*.melt.custom";
     auto base_name_0       = "multi_file_pad_run1_000.melt.custom";
@@ -230,7 +230,7 @@ TEST_F(DumpCustomCompressTest, compressed_multi_file_with_pad_run1)
 
 TEST_F(DumpCustomCompressTest, compressed_multi_file_with_maxfiles_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_maxfiles_run1_*.melt.custom";
     auto base_name_0       = "multi_file_maxfiles_run1_0.melt.custom";
@@ -304,7 +304,7 @@ TEST_F(DumpCustomCompressTest, compressed_modify_multi_bad_param)
 
 TEST_F(DumpCustomCompressTest, compressed_modify_clevel_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "modify_clevel_run0.melt.custom";
     auto text_file       = text_dump_filename(base_name);
diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp
index 3b8b36f06f..5471145309 100644
--- a/unittest/formats/test_dump_local.cpp
+++ b/unittest/formats/test_dump_local.cpp
@@ -25,8 +25,8 @@
 
 using ::testing::Eq;
 
-char *BINARY2TXT_BINARY = nullptr;
-bool verbose            = false;
+char *BINARY2TXT_EXECUTABLE = nullptr;
+bool verbose                = false;
 
 class DumpLocalTest : public MeltTest {
     std::string dump_style = "local";
@@ -253,7 +253,7 @@ int main(int argc, char **argv)
         }
     }
 
-    BINARY2TXT_BINARY = getenv("BINARY2TXT_BINARY");
+    BINARY2TXT_EXECUTABLE = getenv("BINARY2TXT_EXECUTABLE");
 
     if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
 
diff --git a/unittest/formats/test_dump_local_compressed.cpp b/unittest/formats/test_dump_local_compressed.cpp
index 2f4c6086c2..b1161927c6 100644
--- a/unittest/formats/test_dump_local_compressed.cpp
+++ b/unittest/formats/test_dump_local_compressed.cpp
@@ -38,7 +38,7 @@ public:
 
 TEST_F(DumpLocalCompressTest, compressed_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "run*.melt.local";
     auto base_name_0       = "run0.melt.local";
@@ -71,7 +71,7 @@ TEST_F(DumpLocalCompressTest, compressed_run0)
 
 TEST_F(DumpLocalCompressTest, compressed_no_buffer_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "no_buffer_run*.melt.local";
     auto base_name_0       = "no_buffer_run0.melt.local";
@@ -104,7 +104,7 @@ TEST_F(DumpLocalCompressTest, compressed_no_buffer_run0)
 
 TEST_F(DumpLocalCompressTest, compressed_with_time_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "with_time_run*.melt.local";
     auto base_name_0       = "with_time_run0.melt.local";
@@ -137,7 +137,7 @@ TEST_F(DumpLocalCompressTest, compressed_with_time_run0)
 
 TEST_F(DumpLocalCompressTest, compressed_with_units_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "with_units_run*.melt.local";
     auto base_name_0       = "with_units_run0.melt.local";
@@ -170,7 +170,7 @@ TEST_F(DumpLocalCompressTest, compressed_with_units_run0)
 
 TEST_F(DumpLocalCompressTest, compressed_triclinic_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
     enable_triclinic();
 
     auto base_name         = "triclinic_run*.melt.local";
@@ -204,7 +204,7 @@ TEST_F(DumpLocalCompressTest, compressed_triclinic_run0)
 
 TEST_F(DumpLocalCompressTest, compressed_multi_file_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_run1_*.melt.local";
     auto base_name_0       = "multi_file_run1_0.melt.local";
@@ -246,7 +246,7 @@ TEST_F(DumpLocalCompressTest, compressed_multi_file_run1)
 
 TEST_F(DumpLocalCompressTest, compressed_multi_file_with_pad_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_pad_run1_*.melt.local";
     auto base_name_0       = "multi_file_pad_run1_000.melt.local";
@@ -288,7 +288,7 @@ TEST_F(DumpLocalCompressTest, compressed_multi_file_with_pad_run1)
 
 TEST_F(DumpLocalCompressTest, compressed_multi_file_with_maxfiles_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_maxfiles_run1_*.melt.local";
     auto base_name_0       = "multi_file_maxfiles_run1_0.melt.local";
@@ -368,7 +368,7 @@ TEST_F(DumpLocalCompressTest, compressed_modify_multi_bad_param)
 
 TEST_F(DumpLocalCompressTest, compressed_modify_clevel_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "modify_clevel_run0.melt.local";
     auto text_file       = text_dump_filename(base_name);
diff --git a/unittest/formats/test_dump_netcdf.cpp b/unittest/formats/test_dump_netcdf.cpp
index 8b4110b352..6d377369ee 100644
--- a/unittest/formats/test_dump_netcdf.cpp
+++ b/unittest/formats/test_dump_netcdf.cpp
@@ -28,8 +28,8 @@
 
 using ::testing::Eq;
 
-char *NCDUMP_BINARY = nullptr;
-bool verbose        = false;
+char *NCDUMP_EXECUTABLE = nullptr;
+bool verbose            = false;
 
 class DumpNetCDFTest : public MeltTest {
     std::string dump_style = "netcdf";
@@ -80,7 +80,7 @@ public:
     std::string convert_binary_to_text(std::string binary_file)
     {
         BEGIN_HIDE_OUTPUT();
-        std::string cmdline = fmt::format("{0} {1} > {1}.txt", NCDUMP_BINARY, binary_file);
+        std::string cmdline = fmt::format("{0} {1} > {1}.txt", NCDUMP_EXECUTABLE, binary_file);
         system(cmdline.c_str());
         END_HIDE_OUTPUT();
         return fmt::format("{}.txt", binary_file);
@@ -96,7 +96,7 @@ TEST_F(DumpNetCDFTest, run0_plain)
     generate_dump(dump_file, fields, "", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
-    if (NCDUMP_BINARY) {
+    if (NCDUMP_EXECUTABLE) {
         auto converted_file = convert_binary_to_text(dump_file);
         auto lines          = read_lines(converted_file);
         auto header         = utils::split_words(lines[0]);
@@ -246,7 +246,7 @@ TEST_F(DumpNetCDFTest, run0_mpi)
     generate_dump(dump_file, fields, "", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
-    if (NCDUMP_BINARY) {
+    if (NCDUMP_EXECUTABLE) {
         auto converted_file = convert_binary_to_text(dump_file);
         auto lines          = read_lines(converted_file);
         auto header         = utils::split_words(lines[0]);
@@ -402,7 +402,7 @@ int main(int argc, char **argv)
         }
     }
 
-    NCDUMP_BINARY = getenv("NCDUMP_BINARY");
+    NCDUMP_EXECUTABLE = getenv("NCDUMP_EXECUTABLE");
 
     if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
 
diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp
index a851129c6c..7c5b816639 100644
--- a/unittest/formats/test_dump_xyz_compressed.cpp
+++ b/unittest/formats/test_dump_xyz_compressed.cpp
@@ -29,7 +29,7 @@ public:
 
 TEST_F(DumpXYZCompressTest, compressed_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "run*.melt.xyz";
     auto base_name_0       = "run0.melt.xyz";
@@ -61,7 +61,7 @@ TEST_F(DumpXYZCompressTest, compressed_run0)
 
 TEST_F(DumpXYZCompressTest, compressed_no_buffer_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "no_buffer_run*.melt.xyz";
     auto base_name_0       = "no_buffer_run0.melt.xyz";
@@ -93,7 +93,7 @@ TEST_F(DumpXYZCompressTest, compressed_no_buffer_run0)
 
 TEST_F(DumpXYZCompressTest, compressed_multi_file_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_run1_*.melt.xyz";
     auto base_name_0       = "multi_file_run1_0.melt.xyz";
@@ -133,7 +133,7 @@ TEST_F(DumpXYZCompressTest, compressed_multi_file_run1)
 
 TEST_F(DumpXYZCompressTest, compressed_multi_file_with_pad_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_pad_run1_*.melt.xyz";
     auto base_name_0       = "multi_file_pad_run1_000.melt.xyz";
@@ -174,7 +174,7 @@ TEST_F(DumpXYZCompressTest, compressed_multi_file_with_pad_run1)
 
 TEST_F(DumpXYZCompressTest, compressed_multi_file_with_maxfiles_run1)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name         = "multi_file_maxfiles_run1_*.melt.xyz";
     auto base_name_0       = "multi_file_maxfiles_run1_0.melt.xyz";
@@ -248,7 +248,7 @@ TEST_F(DumpXYZCompressTest, compressed_modify_multi_bad_param)
 
 TEST_F(DumpXYZCompressTest, compressed_modify_clevel_run0)
 {
-    if (!COMPRESS_BINARY) GTEST_SKIP();
+    if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
 
     auto base_name       = "modify_clevel_run0.melt.xyz";
     auto text_file       = text_dump_filename(base_name);

From bead8190705df3993d331b8310ca9cfffd2552ab Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 May 2022 11:37:00 -0400
Subject: [PATCH 197/585] changes missing from the previous commit

---
 unittest/formats/compressed_dump_test.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h
index 9b2dbc905b..d9803005e5 100644
--- a/unittest/formats/compressed_dump_test.h
+++ b/unittest/formats/compressed_dump_test.h
@@ -19,7 +19,7 @@
 
 extern const char *COMPRESS_SUFFIX;
 extern const char *COMPRESS_EXTENSION;
-extern char *COMPRESS_BINARY;
+extern char *COMPRESS_EXECUTABLE;
 
 class CompressedDumpTest : public MeltTest {
 protected:
@@ -102,7 +102,7 @@ public:
         BEGIN_HIDE_OUTPUT();
         std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
         std::string cmdline =
-            fmt::format("{} -d -c {} > {}", COMPRESS_BINARY, compressed_file, converted_file);
+            fmt::format("{} -d -c {} > {}", COMPRESS_EXECUTABLE, compressed_file, converted_file);
         system(cmdline.c_str());
         END_HIDE_OUTPUT();
         return converted_file;

From 3662d998ee19ba7fa133cc99ed6084ef67ada651 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 May 2022 11:53:58 -0400
Subject: [PATCH 198/585] fix typo + cut-n-paste error

---
 cmake/CMakeSettings.json | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/cmake/CMakeSettings.json b/cmake/CMakeSettings.json
index 6d4894f5c2..c139114c0b 100644
--- a/cmake/CMakeSettings.json
+++ b/cmake/CMakeSettings.json
@@ -144,7 +144,7 @@
       "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows-intel-llvm.cmake -C ${workspaceRoot}\\cmake\\presets\\windows.cmake",
       "variables": [
         {
-          "name": "PKG_ELECTRON",
+          "name": "PKG_ELECTRODE",
           "value": "True",
           "type": "BOOL"
         },
@@ -187,7 +187,7 @@
       "inheritEnvironments": [],
       "variables": [
         {
-          "name": "PKG_ELECTRON",
+          "name": "PKG_ELECTRODE",
           "value": "True",
           "type": "BOOL"
         },
@@ -230,7 +230,7 @@
       "inheritEnvironments": [],
       "variables": [
         {
-          "name": "PKG_ELECTRON",
+          "name": "PKG_ELECTRODE",
           "value": "True",
           "type": "BOOL"
         },
@@ -273,7 +273,7 @@
       "inheritEnvironments": [],
       "variables": [
         {
-          "name": "PKG_ELECTRON",
+          "name": "PKG_ELECTRODE",
           "value": "True",
           "type": "BOOL"
         },
@@ -305,4 +305,4 @@
       ]
     }
   ]
-}
\ No newline at end of file
+}

From ef80bb194a6aa1c3c41a06f0bf0c4a87c93a6bc8 Mon Sep 17 00:00:00 2001
From: Ravishankar Sundararaman <shankar.progs2@gmail.com>
Date: Mon, 23 May 2022 17:28:32 -0400
Subject: [PATCH 199/585] Fixed TIP4P handling in PPPM slab correction.

Overridded the slabcorr() function to handle the charge being on the TIP4P "M" site in the dipole calculation (and corresponding force correction). This is important for any long-range electrostatics in aqueous interfaces with the TIP4P model.
---
 src/KSPACE/pppm_disp.h         |  2 +-
 src/KSPACE/pppm_disp_tip4p.cpp | 79 +++++++++++++++++++++++++++++++++
 src/KSPACE/pppm_disp_tip4p.h   |  1 +
 src/KSPACE/pppm_tip4p.cpp      | 80 ++++++++++++++++++++++++++++++++++
 src/KSPACE/pppm_tip4p.h        |  1 +
 5 files changed, 162 insertions(+), 1 deletion(-)

diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h
index 87265bee2f..1f254e772d 100644
--- a/src/KSPACE/pppm_disp.h
+++ b/src/KSPACE/pppm_disp.h
@@ -320,7 +320,7 @@ class PPPMDisp : public KSpace {
   void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &, const FFT_SCALAR &, int,
                       FFT_SCALAR **, FFT_SCALAR **);
   void compute_rho_coeff(FFT_SCALAR **, FFT_SCALAR **, int);
-  void slabcorr(int);
+  virtual void slabcorr(int);
 
   // grid communication
 
diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp
index 902b512bc3..9ebc32ad05 100644
--- a/src/KSPACE/pppm_disp_tip4p.cpp
+++ b/src/KSPACE/pppm_disp_tip4p.cpp
@@ -486,6 +486,85 @@ void PPPMDispTIP4P::fieldforce_c_peratom()
   }
 }
 
+/* ----------------------------------------------------------------------
+  Fix handling of TIP4P dipole compared to PPPMDisp::slabcorr
+------------------------------------------------------------------------- */
+
+#define SMALL 0.00001
+
+void PPPMDispTIP4P::slabcorr(int /*eflag*/)
+{
+  // compute local contribution to global dipole moment
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double zprd = domain->zprd;
+  int nlocal = atom->nlocal;
+  int *type = atom->type;
+  double *xi, xM[3]; int iH1, iH2;  //for TIP4P virtual site
+
+  // sum local contributions to get global dipole moment
+  double dipole = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    if (type[i] == typeO) {
+      find_M(i,iH1,iH2,xM);
+      xi = xM;
+    } else xi = x[i];
+    dipole += q[i]*xi[2];
+  }
+
+  double dipole_all;
+  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // need to make non-neutral systems and/or
+  //  per-atom energy translationally invariant
+
+  double dipole_r2 = 0.0;
+  if (eflag_atom || fabs(qsum) > SMALL) {
+    for (int i = 0; i < nlocal; i++)
+      dipole_r2 += q[i]*x[i][2]*x[i][2];
+
+    // sum local contributions
+
+    double tmp;
+    MPI_Allreduce(&dipole_r2,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
+    dipole_r2 = tmp;
+  }
+
+  // compute corrections
+
+  const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
+    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+  const double qscale = force->qqrd2e * scale;
+
+  if (eflag_global) energy_1 += qscale * e_slabcorr;
+
+  // per-atom energy
+
+  if (eflag_atom) {
+    double efact = qscale * MY_2PI/volume;
+    for (int i = 0; i < nlocal; i++)
+      eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
+        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+  }
+
+  // add on force corrections
+
+  double ffact = qscale * (-4.0*MY_PI/volume);
+  double **f = atom->f;
+
+  for (int i = 0; i < nlocal; i++) {
+    double fzi_corr = ffact * q[i]*(dipole_all - qsum*x[i][2]);
+    if (type[i] == typeO) {
+      find_M(i,iH1,iH2,xM);
+      f[i][2] += fzi_corr*(1 - alpha);
+      f[iH1][2] += 0.5*alpha*fzi_corr;
+      f[iH2][2] += 0.5*alpha*fzi_corr;
+    }
+    else f[i][2] += fzi_corr;
+  }
+}
+
 /* ----------------------------------------------------------------------
   find 2 H atoms bonded to O atom i
   compute position xM of fictitious charge site for O atom
diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h
index a432a7eeeb..e9d5babe0f 100644
--- a/src/KSPACE/pppm_disp_tip4p.h
+++ b/src/KSPACE/pppm_disp_tip4p.h
@@ -37,6 +37,7 @@ class PPPMDispTIP4P : public PPPMDisp {
   void fieldforce_c_ik() override;
   void fieldforce_c_ad() override;
   void fieldforce_c_peratom() override;
+  void slabcorr(int) override;
 
  private:
   void find_M(int, int &, int &, double *);
diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp
index 1cb7bf462f..e9d72bcefe 100644
--- a/src/KSPACE/pppm_tip4p.cpp
+++ b/src/KSPACE/pppm_tip4p.cpp
@@ -477,6 +477,86 @@ void PPPMTIP4P::fieldforce_peratom()
   }
 }
 
+
+/* ----------------------------------------------------------------------
+  Fix handling of TIP4P dipole compared to PPPMDisp::slabcorr
+------------------------------------------------------------------------- */
+
+#define SMALL 0.00001
+
+void PPPMTIP4P::slabcorr()
+{
+  // compute local contribution to global dipole moment
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double zprd = domain->zprd;
+  int nlocal = atom->nlocal;
+  int *type = atom->type;
+  double *xi, xM[3]; int iH1, iH2;  //for TIP4P virtual site
+
+  // sum local contributions to get global dipole moment
+  double dipole = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    if (type[i] == typeO) {
+      find_M(i,iH1,iH2,xM);
+      xi = xM;
+    } else xi = x[i];
+    dipole += q[i]*xi[2];
+  }
+
+  double dipole_all;
+  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // need to make non-neutral systems and/or
+  //  per-atom energy translationally invariant
+
+  double dipole_r2 = 0.0;
+  if (eflag_atom || fabs(qsum) > SMALL) {
+    for (int i = 0; i < nlocal; i++)
+      dipole_r2 += q[i]*x[i][2]*x[i][2];
+
+    // sum local contributions
+
+    double tmp;
+    MPI_Allreduce(&dipole_r2,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
+    dipole_r2 = tmp;
+  }
+
+  // compute corrections
+
+  const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
+    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+  const double qscale = force->qqrd2e * scale;
+
+  if (eflag_global) energy_1 += qscale * e_slabcorr;
+
+  // per-atom energy
+
+  if (eflag_atom) {
+    double efact = qscale * MY_2PI/volume;
+    for (int i = 0; i < nlocal; i++)
+      eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
+        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+  }
+
+  // add on force corrections
+
+  double ffact = qscale * (-4.0*MY_PI/volume);
+  double **f = atom->f;
+
+  for (int i = 0; i < nlocal; i++) {
+    double fzi_corr = ffact * q[i]*(dipole_all - qsum*x[i][2]);
+    if (type[i] == typeO) {
+      find_M(i,iH1,iH2,xM);
+      f[i][2] += fzi_corr*(1 - alpha);
+      f[iH1][2] += 0.5*alpha*fzi_corr;
+      f[iH2][2] += 0.5*alpha*fzi_corr;
+    }
+    else f[i][2] += fzi_corr;
+  }
+}
+
 /* ----------------------------------------------------------------------
    find 2 H atoms bonded to O atom i
    compute position xM of fictitious charge site for O atom
diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h
index cf63af0d81..0e6b2cc91b 100644
--- a/src/KSPACE/pppm_tip4p.h
+++ b/src/KSPACE/pppm_tip4p.h
@@ -35,6 +35,7 @@ class PPPMTIP4P : public PPPM {
   void fieldforce_ik() override;
   void fieldforce_ad() override;
   void fieldforce_peratom() override;
+  void slabcorr() override;
 
  private:
   void find_M(int, int &, int &, double *);

From 43b57b8aa556ee4f644d1034005ddd83b23b670c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 May 2022 20:14:10 -0400
Subject: [PATCH 200/585] update unit test reference data

---
 .../tests/kspace-pppm_tip4p_slab.yaml         | 120 +++++++++---------
 1 file changed, 60 insertions(+), 60 deletions(-)

diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml
index 51c5a45941..9b9806df5b 100644
--- a/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 10 Feb 2021
+lammps_version: 4 May 2022
 tags: slow
-date_generated: Fri Feb 26 23:09:34 2021
+date_generated: Mon May 23 20:12:38 2022
 epsilon: 5e-13
 prerequisites: ! |
   atom full
@@ -27,67 +27,67 @@ init_coul: 0
 init_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 init_forces: ! |2
-    1 -5.1875059319876482e-01  5.1660852898514097e-02 -5.7568746684221916e-01
-    2  2.1689992534273889e-01 -2.6058788219741147e-01  4.1798750467672274e-01
-    3 -3.2123603964927645e-02 -8.8740124548059782e-03 -1.3836110655816162e-02
-    4  1.5801256389492813e-01  2.1126659375654909e-02  7.8030101326860571e-02
-    5  1.4630529362834138e-01  7.0541031372980123e-02  1.0367534136208822e-01
-    6  4.5271336509733173e-01  4.3434073283904712e-01  1.9672609182540585e-01
-    7 -2.5202832073509374e-01 -4.0972860647817611e-01 -5.1025448731009770e-01
-    8 -2.7733728801934087e-03 -6.6285305944413486e-01 -4.2259182161309783e-01
-    9  8.7284510947996261e-02  3.4644067741232221e-01  5.2649415280028289e-01
-   10 -7.0358238250045405e-02  1.2324438068757468e-01  9.7430764543568638e-02
-   11 -1.0611397012429427e-01  1.6778028608628817e-01  1.0243492986761592e-01
-   12  4.7522165036946828e-01 -4.7569230861934814e-01 -3.7620104501978141e-01
-   13 -1.5084555220571103e-01  1.3477824777242514e-01  1.5530580320476042e-01
-   14 -1.7331931611645846e-01  1.4489217533438961e-01  1.5187450400216165e-01
-   15 -1.4457383479163205e-01  1.0191957555196750e-01  1.2647045003724980e-01
-   16 -4.6380086833284712e-01  5.1725747136642608e-01  1.3944164623658954e+00
-   17  2.5830539911922701e-01 -4.4001348824516739e-01 -1.6368568925682263e+00
-   18  7.1711828509507158e-01  1.5135594083235546e+00 -3.0000511375094279e+00
-   19 -2.6526242862377652e-01 -7.5615232036394919e-01  1.6174668711138471e+00
-   20 -3.6412116833354524e-01 -6.8003985707517800e-01  1.5219834320490606e+00
-   21  2.1913962201245335e-01  2.8436767546323427e-01 -1.5830999741451532e+00
-   22 -1.1342236771135741e-01 -2.1501547367331550e-02  8.1828468024256407e-01
-   23 -1.3904196539005109e-01 -1.8302644136991242e-01  7.6537752144201421e-01
-   24  9.9781913572244155e-02  9.7885535038983940e-01 -1.2668572125502537e+00
-   25  1.3435697022842072e-01 -3.4498868790162351e-01  6.9488200140438949e-01
-   26 -2.4062268840602163e-01 -6.1062269338471520e-01  5.8807795407966368e-01
-   27 -6.0379577180174060e-01  9.0922264678215248e-01 -1.6721200413729438e+00
-   28  4.2997465966368542e-01 -5.0965848067708741e-01  9.0674794598209418e-01
-   29  2.4583990189455251e-01 -4.3624778607752923e-01  7.9388967726077175e-01
+    1 -5.1875059319876493e-01  5.1660852898514124e-02 -5.3139324142026889e-01
+    2  2.1689992534273903e-01 -2.6058788219741147e-01  3.8877216450479823e-01
+    3 -3.2123603964927645e-02 -8.8740124548059712e-03 -1.1951249999562964e-02
+    4  1.5801256389492810e-01  2.1126659375654853e-02  6.9548228373721183e-02
+    5  1.4630529362834138e-01  7.0541031372980081e-02  9.5193468408948823e-02
+    6  4.5271336509733173e-01  4.3434073283904689e-01  1.4866214509094927e-01
+    7 -2.5202832073509379e-01 -4.0972860647817605e-01 -4.6219054057564113e-01
+    8 -2.7733728801934924e-03 -6.6285305944413497e-01 -3.7829759619114767e-01
+    9  8.7284510947996316e-02  3.4644067741232221e-01  4.9727881262835838e-01
+   10 -7.0358238250045405e-02  1.2324438068757469e-01  9.0833752246682456e-02
+   11 -1.0611397012429427e-01  1.6778028608628820e-01  9.3953056914476557e-02
+   12  4.7522165036946817e-01 -4.7569230861934830e-01 -3.5075542616036326e-01
+   13 -1.5084555220571100e-01  1.3477824777242520e-01  1.4682393025162105e-01
+   14 -1.7331931611645843e-01  1.4489217533438964e-01  1.4339263104902228e-01
+   15 -1.4457383479163199e-01  1.0191957555196751e-01  1.1798857708411041e-01
+   16 -4.6380086833284706e-01  5.1725747136642608e-01  1.3463525156314389e+00
+   17  2.5830539911922706e-01 -4.4001348824516717e-01 -1.5887929458337697e+00
+   18  7.1711828509507103e-01  1.5135594083235548e+00 -2.9202084401105424e+00
+   19 -2.6526242862377630e-01 -7.5615232036394919e-01  1.5775455224144039e+00
+   20 -3.6412116833354502e-01 -6.8003985707517844e-01  1.4820620833496179e+00
+   21  2.1913962201245299e-01  2.8436767546323433e-01 -1.3892564908575578e+00
+   22 -1.1342236771135721e-01 -2.1501547367331557e-02  7.2136293859876610e-01
+   23 -1.3904196539005081e-01 -1.8302644136991245e-01  6.6845577979821647e-01
+   24  9.9781913572244044e-02  9.7885535038983906e-01 -1.0730137292626583e+00
+   25  1.3435697022842086e-01 -3.4498868790162335e-01  5.9796025976059175e-01
+   26 -2.4062268840602169e-01 -6.1062269338471475e-01  4.9115621243586605e-01
+   27 -6.0379577180174060e-01  9.0922264678215248e-01 -1.4782765580853483e+00
+   28  4.2997465966368531e-01 -5.0965848067708730e-01  8.0982620433829633e-01
+   29  2.4583990189455257e-01 -4.3624778607752923e-01  6.9696793561697401e-01
 run_vdwl: 0
 run_coul: 0
 run_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_forces: ! |2
-    1 -5.1741021308022928e-01  5.2164463970109785e-02 -5.7035795586691229e-01
-    2  2.1552845355081662e-01 -2.6145885390966006e-01  4.1455932829319120e-01
-    3 -3.2103136898117973e-02 -8.8506517835662529e-03 -1.3601661681107857e-02
-    4  1.5813149106431929e-01  2.0998590621170252e-02  7.7085061898295948e-02
-    5  1.4611782148177443e-01  7.0495101424978557e-02  1.0262211863021993e-01
-    6  4.5237682723361744e-01  4.3384953789975256e-01  1.9026464391810138e-01
-    7 -2.5220238048340610e-01 -4.1025291093818367e-01 -5.0478860778438306e-01
-    8 -1.8080584227147985e-03 -6.6262062885438788e-01 -4.1641859631215317e-01
-    9  8.6463014670901714e-02  3.4599477171923032e-01  5.2262452042463015e-01
-   10 -7.0489736534953079e-02  1.2334020200473024e-01  9.6566992716111827e-02
-   11 -1.0626441695286094e-01  1.6812163421601856e-01  1.0149591994495212e-01
-   12  4.7577991930135149e-01 -4.7567916757872036e-01 -3.7271573985070183e-01
-   13 -1.5102820761813157e-01  1.3482444566331483e-01  1.5423678933941967e-01
-   14 -1.7348673211954843e-01  1.4502141845434144e-01  1.5087187633492033e-01
-   15 -1.4462875081155377e-01  1.0177069356565076e-01  1.2517182091704590e-01
-   16 -4.6460162929294996e-01  5.1779385845248271e-01  1.3893654572043623e+00
-   17  2.5891442131187525e-01 -4.3950548671559936e-01 -1.6317550757697421e+00
-   18  7.2168431617151652e-01  1.5193451885286362e+00 -2.9893884981487782e+00
-   19 -2.6652798165736163e-01 -7.5811338734451528e-01  1.6128149463359120e+00
-   20 -3.6685702835539502e-01 -6.8322050954334113e-01  1.5165955023073157e+00
-   21  2.1951624771560643e-01  2.7908195130062186e-01 -1.5761953363577819e+00
-   22 -1.1336951380799791e-01 -1.8808477419676436e-02  8.1504600690354212e-01
-   23 -1.3925079650238253e-01 -1.8099002366078934e-01  7.6197026590425576e-01
-   24  1.0040861588721736e-01  9.7605298874640822e-01 -1.2616161159601158e+00
-   25  1.3326916759186308e-01 -3.4383632694371846e-01  6.9190323110048380e-01
-   26 -2.4021815268192853e-01 -6.0890409178886584e-01  5.8556538656853796e-01
-   27 -6.0409904237121848e-01  9.0912495784502378e-01 -1.6654694276801689e+00
-   28  4.3013936095125799e-01 -5.0934391123833689e-01  9.0325113244229294e-01
-   29  2.4601612065863304e-01 -4.3639537669310857e-01  7.9029601422825357e-01
+    1 -5.1741014216891323e-01  5.2164635296042393e-02 -5.2623836978475858e-01
+    2  2.1552846412199758e-01 -2.6145894539516673e-01  3.8545898349593888e-01
+    3 -3.2103138095670579e-02 -8.8506538753520981e-03 -1.1724235859914865e-02
+    4  1.5813145650026225e-01  2.0998621233542170e-02  6.8636593918036282e-02
+    5  1.4611784388196503e-01  7.0495096056163456e-02  9.4173752375773245e-02
+    6  4.5237719221599776e-01  4.3384962277065459e-01  1.4239025998317195e-01
+    7 -2.5220268493187059e-01 -4.1025301686518484e-01 -4.5691379591079689e-01
+    8 -1.8087303830687639e-03 -6.6262053829478962e-01 -3.7229928601228018e-01
+    9  8.6463301781221830e-02  3.4599465684255803e-01  4.9352454715915695e-01
+   10 -7.0489594513774040e-02  1.2334016665695119e-01  8.9996005394677253e-02
+   11 -1.0626421813039562e-01  1.6812158323291176e-01  9.3047478449378010e-02
+   12  4.7577947092697664e-01 -4.7567891996498934e-01 -3.4737046113988318e-01
+   13 -1.5102808666764547e-01  1.3482433032858601e-01  1.4578835246021055e-01
+   14 -1.7348659325588509e-01  1.4502136217343140e-01  1.4242345028236647e-01
+   15 -1.4462864359019598e-01  1.0177061950990737e-01  1.1672337003180658e-01
+   16 -4.6460067645864556e-01  5.1779370227303589e-01  1.3414908637759566e+00
+   17  2.5891386126470772e-01 -4.3950547582143235e-01 -1.5838807201814791e+00
+   18  7.2168370323432252e-01  1.5193447526996697e+00 -2.9098598385970016e+00
+   19 -2.6652787885830853e-01 -7.5811315791679745e-01  1.5730504781450976e+00
+   20 -3.6685665590502275e-01 -6.8322021768929220e-01  1.4768311717846097e+00
+   21  2.1951586762660091e-01  2.7908220235205461e-01 -1.3830824926773011e+00
+   22 -1.1336938042579009e-01 -1.8808601624035179e-02  7.1848935671661196e-01
+   23 -1.3925069633951992e-01 -1.8099007738613887e-01  6.6541382825713724e-01
+   24  1.0040887040966230e-01  9.7605345725512060e-01 -1.0685029118802341e+00
+   25  1.3326911366323715e-01 -3.4383656089990644e-01  5.9534683106490160e-01
+   26 -2.4021835151581941e-01 -6.0890428532016694e-01  4.8900886112265285e-01
+   27 -6.0409926106451306e-01  9.0912468504667421e-01 -1.4723570251596647e+00
+   28  4.3013929998720690e-01 -5.0934380660262080e-01  8.0669499930969779e-01
+   29  2.4601628669087905e-01 -4.3639523607143099e-01  6.9373995347613393e-01
 ...

From b66702c285fc16e04bb3dff558d8d64921c9400c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Tue, 24 May 2022 11:37:44 +0200
Subject: [PATCH 201/585] Added verbose class option + removed empty output
 lines

---
 python/lammps/pylammps.py | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index cdb6620c27..1a64adb6ed 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -457,8 +457,9 @@ class PyLammps(object):
   :vartype run: list
   """
 
-  def __init__(self, name="", cmdargs=None, ptr=None, comm=None):
+  def __init__(self, name="", cmdargs=None, ptr=None, comm=None, verbose=False):
     self.has_echo = False
+    self.verbose = verbose
 
     if cmdargs:
       if '-echo' in cmdargs:
@@ -869,8 +870,8 @@ class PyLammps(object):
       if comm:
         output = self.lmp.comm.bcast(output, root=0)
 
-      if 'verbose' in kwargs and kwargs['verbose']:
-        print(output)
+      if self.verbose or ('verbose' in kwargs and kwargs['verbose']):
+        print(output, end = '')
 
       lines = output.splitlines()
 
@@ -984,4 +985,4 @@ class IPyLammps(PyLammps):
     :rtype: :py:class:`IPython.display.HTML`
     """
     from IPython.display import HTML
-    return HTML("<video controls><source src=\"" + filename + "\"></video>")
+    return HTML("<video controls><source src=\"" + filename + "\"></video>")
\ No newline at end of file

From 1aaa9ca4ae0bbb64a269a31301f78b6e9709016e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Tue, 24 May 2022 12:02:34 +0200
Subject: [PATCH 202/585] Added documentation for verbose option

---
 python/lammps/pylammps.py | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index 1a64adb6ed..1fe1f2452b 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -449,6 +449,8 @@ class PyLammps(object):
   :type  ptr: pointer
   :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
   :type  comm: MPI_Comm
+  :param verbose: print all LAMMPS output to stdout
+  :type  verbose: bool
 
   :ivar lmp:  instance of original LAMMPS Python interface
   :vartype lmp: :py:class:`lammps`
@@ -985,4 +987,4 @@ class IPyLammps(PyLammps):
     :rtype: :py:class:`IPython.display.HTML`
     """
     from IPython.display import HTML
-    return HTML("<video controls><source src=\"" + filename + "\"></video>")
\ No newline at end of file
+    return HTML("<video controls><source src=\"" + filename + "\"></video>")

From 59e010343016b9eafcaf75d3f279fd2b34b9fbc5 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Tue, 24 May 2022 17:00:41 +0200
Subject: [PATCH 203/585] Added EPSILON to subdomain check

---
 src/compute_grid_local.cpp | 18 +++++++++++++-----
 1 file changed, 13 insertions(+), 5 deletions(-)

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index 66eb0c5db3..a6f3cf29ad 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -23,6 +23,10 @@
 #include "error.h"
 #include "comm.h"
 
+// For the subdomain test below; grid-points and subdomain boundaries
+// sometimes differ by minimal amounts (in the order of 2e-17).
+#define EPSILON 1.0e-10
+
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -239,11 +243,15 @@ void ComputeGridLocal::assign_coords()
 	grid2x(ix, iy, iz, xgrid);
 
 	// ensure gridpoint is not strictly outside subdomain
-	
-	if (xgrid[0] < sublo[0] || xgrid[0] > subhi[0] ||
-	    xgrid[1] < sublo[1] || xgrid[1] > subhi[1] ||
-	    xgrid[2] < sublo[2] || xgrid[2] > subhi[2])
-	  error->one(FLERR,"Invalid gridpoint position in compute grid/local");
+    // There have been some problem with a gridpoint being something like 2e-17 outside of the subdomain,
+    // thus the EPISLON check.
+      if ((sublo[0]-xgrid[0]) > EPSILON || (xgrid[0]-subhi[0]) > EPSILON  ||
+	      (sublo[1]-xgrid[1]) > EPSILON || (xgrid[1]-subhi[1]) > EPSILON  ||
+	      (sublo[2]-xgrid[2]) > EPSILON || (xgrid[2]-subhi[2]) > EPSILON)
+      {
+          error->one(FLERR,"Invalid gridpoint position in compute grid/local");
+      }
+
 
 	// convert lamda to x, y, z, after sudomain check
 	

From 43048811ddc69dd3b90789bdefc329d56be4e693 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 24 May 2022 15:33:40 -0600
Subject: [PATCH 204/585] Build dbidrj array.

---
 examples/snap/compute.snap.dat  |  59 +++++++
 examples/snap/in.snap.compute   |   6 +-
 python/lammps/mliap/__init__.py |   3 +-
 src/ML-SNAP/compute_snap.cpp    | 271 ++++++++++++++++++++++++++++++--
 src/ML-SNAP/compute_snap.h      |  11 +-
 src/ML-SNAP/sna.cpp             |   5 +-
 src/fix_move.cpp                | 247 ++++++++++++++++++++++++++++-
 src/fix_move.h                  |  55 +++++++
 8 files changed, 628 insertions(+), 29 deletions(-)
 create mode 100644 examples/snap/compute.snap.dat

diff --git a/examples/snap/compute.snap.dat b/examples/snap/compute.snap.dat
new file mode 100644
index 0000000000..60aa40fdd6
--- /dev/null
+++ b/examples/snap/compute.snap.dat
@@ -0,0 +1,59 @@
+# Time-averaged data for fix snap
+# TimeStep Number-of-rows
+# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11]
+0 55
+1 0 0 0 0 0 3.12659e+06 1.91282e+06 1.01756e+06 1.18149e+06 419003 2775.75
+2 0 0 0 0 0 0 -2617.97 -11804.8 -32003.5 -14156.5 -126.705
+3 0 0 0 0 0 0 -2414.16 -4239.67 -6275.15 -3852.23 -118.927
+4 0 0 0 0 0 0 2529.98 3883.7 6245.75 2522.89 103.66
+5 0 0 0 0 0 0 411.847 604.579 57.0959 1095.67 -188.806
+6 0 0 0 0 0 0 1541.86 4697.43 11841.7 5519.43 275.079
+7 0 0 0 0 0 0 -2870.68 -1447.5 4412.24 1032.92 -63.9586
+8 0 0 0 0 0 0 1193.62 7012.92 20475.9 9007.1 230.377
+9 0 0 0 0 0 0 4848.36 11241.9 22593.7 11630.3 42.8991
+10 0 0 0 0 0 0 -1770.07 -2679.25 -3788.5 -2555.62 -135.264
+11 0 0 0 0 0 0 -4969.62 -8016.32 -11201.8 -7220.33 -85.5022
+12 0 0 0 0 0 0 1641.76 3596.16 7806.47 3219.57 40.8509
+13 0 0 0 0 0 0 325.571 4349.75 13049 5826.43 27.2534
+14 0 0 0 0 0 0 5920.17 5611.27 846.546 2245.23 83.7477
+15 0 0 0 0 0 0 -888.529 -848.965 -1874.49 -290.268 -68.0047
+16 0 0 0 0 0 0 -1916.74 67.9945 4784.3 2143.56 -39.6058
+17 0 0 0 0 0 0 -4098.57 -10375.2 -22007.6 -10355 -200.101
+18 0 0 0 0 0 0 -2284.58 -6551.33 -15184.8 -7117.19 -67.4731
+19 0 0 0 0 0 0 -2737.86 -632.669 6669.64 2094.01 52.5289
+20 0 0 0 0 0 0 -2329.4 -41.9068 7566.17 1913.97 100.188
+21 0 0 0 0 0 0 -444.112 -2754.7 -8428.65 -3849.65 -122.932
+22 0 0 0 0 0 0 -70.5051 111.212 854.264 255.733 65.2259
+23 0 0 0 0 0 0 3554.61 12874.2 31397 14566.8 47.5973
+24 0 0 0 0 0 0 1865.24 2108.07 1180.27 1465.26 91.3443
+25 0 0 0 0 0 0 -889.973 2561.32 11256.4 4537.35 77.4022
+26 0 0 0 0 0 0 3550.36 106.913 -9710.14 -2944.98 144.241
+27 0 0 0 0 0 0 -4712.47 -8838.63 -14464.9 -8091.56 -224.069
+28 0 0 0 0 0 0 -2024.94 -4432.38 -9505.05 -4018.8 -207.602
+29 0 0 0 0 0 0 2379.69 4724.47 7670.76 5006.86 -23.6309
+30 0 0 0 0 0 0 376.992 1771.26 5976.85 2024.35 134.961
+31 0 0 0 0 0 0 1237.27 -1519.65 -9085.33 -3530.88 -43.4288
+32 0 0 0 0 0 0 583.161 6064.47 18404.5 7643.32 243.05
+33 0 0 0 0 0 0 -2538.86 -2021.15 691.987 -389.262 -141.239
+34 0 0 0 0 0 0 2885.38 5612.51 9715.93 5772.93 193.908
+35 0 0 0 0 0 0 -6048.23 -11209.3 -18774.1 -10567.4 -252.412
+36 0 0 0 0 0 0 -1418.32 -3619.88 -5764.64 -4231.84 203.031
+37 0 0 0 0 0 0 3007.44 1474.23 -3713.21 -994.284 140.462
+38 0 0 0 0 0 0 4888.42 4654.63 805.35 2190.37 43.3575
+39 0 0 0 0 0 0 969.58 3277.56 6218.65 3924.82 -58.9942
+40 0 0 0 0 0 0 2987.73 4234.51 5529.54 3085.54 43.2781
+41 0 0 0 0 0 0 810.067 -1872.94 -8730.18 -3125.43 -210.33
+42 0 0 0 0 0 0 2844.79 2986.48 1115.95 1588.01 123.161
+43 0 0 0 0 0 0 134.538 -4097.82 -14380.1 -6204.27 -19.7911
+44 0 0 0 0 0 0 -2999.2 -2447.09 1548.16 -1098.43 162.086
+45 0 0 0 0 0 0 -2288.5 -5930.54 -12773.2 -6503.71 -200.232
+46 0 0 0 0 0 0 -2625.62 -6290.98 -12970.9 -6562.73 -182.126
+47 0 0 0 0 0 0 -228.949 4114.07 13655.9 5798.77 32.8425
+48 0 0 0 0 0 0 2900.97 5126.05 7340.27 4953.94 90.5452
+49 0 0 0 0 0 0 1798.49 -1194.98 -9074.02 -3404.76 -11.9431
+50 0 0 0 0 0 0 -3.09692e+06 -3.518e+06 -4.33318e+06 -2.30338e+06 1.32116e+08
+51 0 0 0 0 0 0 -3.10721e+06 -3.53165e+06 -4.34977e+06 -2.31581e+06 1.28785e+08
+52 0 0 0 0 0 0 -3.10871e+06 -3.53788e+06 -4.36295e+06 -2.32103e+06 1.4248e+08
+53 0 0 0 0 0 0 3585.35 6805.98 11450.9 6458.62 914589
+54 0 0 0 0 0 0 -6674.27 -11551.6 -17884.1 -10474.7 -2.08251e+06
+55 0 0 0 0 0 0 -11913.9 -22733.1 -38858.2 -21261 -7.73337e+06
diff --git a/examples/snap/in.snap.compute b/examples/snap/in.snap.compute
index b0c7314882..005ba8b1a3 100644
--- a/examples/snap/in.snap.compute
+++ b/examples/snap/in.snap.compute
@@ -3,7 +3,7 @@
 # initialize simulation
 
 variable 	nsteps index 0
-variable 	nrep equal 1
+variable 	nrep equal 2
 variable 	a equal 2.0
 units		metal
 
@@ -81,7 +81,7 @@ thermo 		100
 
 # test output:   1: total potential energy
 #                2: xy component of stress tensor
-#                3: Sum(B_{000}^i, all i of type 2) 
+#                3: Sum(B_{000}^i, all i of type 2)
 #                4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j)
 #                5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2)
 #
@@ -89,7 +89,7 @@ thermo 		100
 
 thermo_style	custom &
 		pe            pxy            c_bsum2[1]   c_vbsum[55]    v_db_2_25 &
-		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] 
+		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10]
 thermo_modify 	norm no
 
 # dump 		mydump_db all custom 1000 dump_db id c_db[*]
diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
index 57fe97d803..bbb5bb51a5 100644
--- a/python/lammps/mliap/__init__.py
+++ b/python/lammps/mliap/__init__.py
@@ -4,7 +4,8 @@
 # try to improperly start up a new interpreter.
 import sysconfig
 import ctypes
-library = sysconfig.get_config_vars('INSTSONAME')[0]
+#library = sysconfig.get_config_vars('INSTSONAME')[0]
+library="/usr/local/Cellar/python@3.10/3.10.2/Frameworks/Python.framework/Versions/3.10/Python"
 try:
     pylib = ctypes.CDLL(library)
 except OSError as e:
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 83f56e338c..70464420c2 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -56,6 +56,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   bzeroflag = 1;
   quadraticflag = 0;
   bikflag = 0;
+  dbirjflag = 0;
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
@@ -81,6 +82,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   memory->create(cutsq,ntypes+1,ntypes+1,"snap:cutsq");
   for (int i = 1; i <= ntypes; i++) {
     cut = 2.0*radelem[i]*rcutfac;
+    printf("cut: %f\n", cut);
     if (cut > cutmax) cutmax = cut;
     cutsq[i][i] = cut*cut;
     for (int j = i+1; j <= ntypes; j++) {
@@ -147,6 +149,11 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Illegal compute snap command");
       bikflag = atoi(arg[iarg+1]);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"dbirjflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      dbirjflag = atoi(arg[iarg+1]);
+      iarg += 2;
     } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute snap command");
@@ -194,7 +201,9 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   natoms = atom->natoms;
   bik_rows = 1;
   if (bikflag) bik_rows = natoms;
-  size_array_rows = bik_rows+ndims_force*natoms+ndims_virial;
+  //size_array_rows = bik_rows+ndims_force*natoms+ndims_virial;
+  dbirj_rows = ndims_force*natoms;
+  size_array_rows = bik_rows+dbirj_rows+ndims_virial;
   size_array_cols = nperdim*atom->ntypes+1;
   lastcol = size_array_cols-1;
 
@@ -222,6 +231,14 @@ ComputeSnap::~ComputeSnap()
     memory->destroy(sinnerelem);
     memory->destroy(dinnerelem);
   }
+
+  if (dbirjflag){
+    printf("dbirj_rows: %d\n", dbirj_rows);
+    memory->destroy(dbirj);
+    memory->destroy(nneighs);
+    memory->destroy(neighsum);
+    memory->destroy(icounter);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -231,8 +248,10 @@ void ComputeSnap::init()
   if (force->pair == nullptr)
     error->all(FLERR,"Compute snap requires a pair style be defined");
 
-  if (cutmax > force->pair->cutforce)
+  if (cutmax > force->pair->cutforce){
+    //printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
     error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff");
+  }
 
   // need an occasional full neighbor list
 
@@ -243,7 +262,7 @@ void ComputeSnap::init()
   snaptr->init();
 
   // allocate memory for global array
-
+  printf("----- dbirjflag: %d\n", dbirjflag);
   memory->create(snap,size_array_rows,size_array_cols,
                  "snap:snap");
   memory->create(snapall,size_array_rows,size_array_cols,
@@ -283,6 +302,13 @@ void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeSnap::compute_array()
 {
+  if (dbirjflag){
+    printf("----- dbirjflag true.\n");
+    get_dbirj_length();
+    printf("----- got dbirj_length\n");
+  }
+  printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
+  //else{
   int ntotal = atom->nlocal + atom->nghost;
 
   invoked_array = update->ntimestep;
@@ -295,22 +321,22 @@ void ComputeSnap::compute_array()
     memory->create(snap_peratom,nmax,size_peratom,
                    "snap:snap_peratom");
   }
-
   // clear global array
-
-  for (int irow = 0; irow < size_array_rows; irow++)
-    for (int icoeff = 0; icoeff < size_array_cols; icoeff++)
+  printf("size_array_rows: %d\n", size_array_rows);
+  for (int irow = 0; irow < size_array_rows; irow++){
+    for (int icoeff = 0; icoeff < size_array_cols; icoeff++){
+      //printf("%d %d\n", irow, icoeff);
       snap[irow][icoeff] = 0.0;
+    }
+  }
 
   // clear local peratom array
-
   for (int i = 0; i < ntotal; i++)
     for (int icoeff = 0; icoeff < size_peratom; icoeff++) {
       snap_peratom[i][icoeff] = 0.0;
     }
 
   // invoke full neighbor list (will copy or build if necessary)
-
   neighbor->build_one(list);
 
   const int inum = list->inum;
@@ -324,11 +350,17 @@ void ComputeSnap::compute_array()
 
   double** const x = atom->x;
   const int* const mask = atom->mask;
-
+  //printf("----- inum: %d\n", inum);
+  //printf("----- NEIGHMASK: %d\n", NEIGHMASK);
+  int ninside;
+  int numneigh_sum = 0;
   for (int ii = 0; ii < inum; ii++) {
     int irow = 0;
     if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
+    printf("----- ii, ilist, itag, irow: %d %d %d %d\n", ii, ilist[ii] & NEIGHMASK, atom->tag[ilist[ii]], irow);
     const int i = ilist[ii];
+    //printf("----- ii, i: %d %d\n", ii, i);
+    //printf("----- mask[i] groupbit: %d %d\n", mask[i], groupbit);
     if (mask[i] & groupbit) {
 
       const double xtmp = x[i][0];
@@ -353,7 +385,13 @@ void ComputeSnap::compute_array()
       // typej = types of neighbors of I within cutoff
       // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
 
-      int ninside = 0;
+      /*
+      This loop assigns quantities in snaptr.
+      snaptr is a SNA class instance, see sna.h
+
+      */
+      //int ninside = 0;
+      ninside=0;
       for (int jj = 0; jj < jnum; jj++) {
         int j = jlist[jj];
         j &= NEIGHMASK;
@@ -367,6 +405,7 @@ void ComputeSnap::compute_array()
         if (chemflag)
           jelem = map[jtype];
         if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
+          //printf("cutsq: %f\n", cutsq[itype][jtype]);
           snaptr->rij[ninside][0] = delx;
           snaptr->rij[ninside][1] = dely;
           snaptr->rij[ninside][2] = delz;
@@ -382,27 +421,94 @@ void ComputeSnap::compute_array()
         }
       }
 
+      /*
+      Now that we have assigned neighbor quantities with previous loop, we are ready to compute things.
+      Here we compute the wigner functions (U), Z is some other quantity, and bi is bispectrum.
+      */
       snaptr->compute_ui(ninside, ielem);
       snaptr->compute_zi();
       snaptr->compute_bi(ielem);
 
+      /*
+      Looks like this loop computes derivatives.
+      How does snaptr know what atom I we're dealing with?
+      I think it only needs neighbor info, and then it goes from there.
+      */
+      //printf("----- Derivative loop - looping over neighbors j.\n");
+      printf("-----   ninside: %d\n", ninside); // numneighs of I within cutoff
       for (int jj = 0; jj < ninside; jj++) {
+        //printf("-----   jj: %d\n", jj);
         const int j = snaptr->inside[jj];
+        //printf("-----   jj, j, jtag: %d %d %d\n", jj, j, atom->tag[j]);
+        //int dbirj_row_indx = 3*neighsum[i] + 3*jj ; // THIS IS WRONG, SEE NEXT LINE.
+        //int dbirj_row_indx = 3*neighsum[j] + 3*i_indx; // need to get i_indx.
+        // How to get i_indx?
+        /*
+        i_indx must start at zero and end at (nneighs[j]-1).
+        We can start a counter for each atom j.
+        Maybe this icounter can serve as an index for i as a neighbor of j.
+        icounter starts at zero and ends at (nneighs[j]-1).
+        */
+        //icounter[atom->tag[j]-1] += 1;
+        int dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
+        printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
+        icounter[atom->tag[j]-1] += 1;
+        /*
+        j is an atom index starting from 0.
+        Use atom->tag[j] to get the atom in the box (index starts at 1).
+        Need to make sure that the order of these ij pairs is the same when multiplying by dE/dD later.
+        */
+        //printf("-----   jj, j, jtag: %d %d %d\n", jj, j, atom->tag[j]);
         snaptr->compute_duidrj(jj);
         snaptr->compute_dbidrj();
 
         // Accumulate dBi/dRi, -dBi/dRj
 
+        /*
+        snap_peratom[i] has type double * because each atom index has indices for descriptors.
+        */
         double *snadi = snap_peratom[i]+typeoffset_local;
         double *snadj = snap_peratom[j]+typeoffset_local;
-
+        //printf("-----   ncoeff: %d\n", ncoeff);
+        //printf("snadi: %f %f %f %f %f\n", snadi[0], snadi[1], snadi[2], snadi[3], snadi[4]);
+        //printf("----- typeoffset_local: %d\n", typeoffset_local);
+        //printf("snadi: ");
+        //for (int s=0; s<(ncoeff*3); s++){
+        //  printf("%f ", snadi[s]);
+        //}
+        /*
+        printf("snadj: ");
+        for (int s=0; s<(ncoeff*3); s++){
+          printf("%f ", snadj[s]);
+        }
+        */
+        //printf("\n");
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          //printf("-----     dblist[icoeff]: %f %f %f\n", snaptr->dblist[icoeff][0], snaptr->dblist[icoeff][1], snaptr->dblist[icoeff][2]);
+          /*
+          I think these are the descriptor derivatives.
+          Desriptor derivatives wrt atom i.
+          What exactly is being summed here?
+          This is a loop over descriptors or coeff k.
+
+          */
           snadi[icoeff] += snaptr->dblist[icoeff][0];
           snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
           snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
+          /*
+          Descriptor derivatives wrt atom j
+          */
           snadj[icoeff] -= snaptr->dblist[icoeff][0];
           snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
           snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
+
+
+          if (dbirjflag){
+            dbirj[dbirj_row_indx+0][icoeff] = snaptr->dblist[icoeff][0];
+            dbirj[dbirj_row_indx+1][icoeff] = snaptr->dblist[icoeff][1];
+            dbirj[dbirj_row_indx+2][icoeff] = snaptr->dblist[icoeff][2];
+          }
+          
         }
 
         if (quadraticflag) {
@@ -453,9 +559,11 @@ void ComputeSnap::compute_array()
           }
 
         }
-      }
+      } // for (int jj = 0; jj < ninside; jj++)
+      //printf("---- irow after jj loop: %d\n", irow);
 
       // Accumulate Bi
+      //printf("----- Accumulate Bi.\n");
 
       // linear contributions
 
@@ -476,18 +584,38 @@ void ComputeSnap::compute_array()
         }
       }
     }
+
+    numneigh_sum += ninside;
+  } // for (int ii = 0; ii < inum; ii++)
+
+  // Check icounter.
+  for (int ii = 0; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit) {
+      printf("icounter[i]: %d\n", icounter[i]);
+    }
   }
 
+  //printf("----- Accumulate bispecturm force contributions to global array.\n");
   // accumulate bispectrum force contributions to global array
-
+  //printf("----- ntotal, nmax, natoms: %d %d %d\n", ntotal, nmax, atom->natoms);
   for (int itype = 0; itype < atom->ntypes; itype++) {
     const int typeoffset_local = ndims_peratom*nperdim*itype;
     const int typeoffset_global = nperdim*itype;
+    //printf("----- nperdim: %d\n", nperdim);
+    /*nperdim = ncoeff set previsouly*/
     for (int icoeff = 0; icoeff < nperdim; icoeff++) {
+      //printf("-----   icoeff: %d\n", icoeff);
       for (int i = 0; i < ntotal; i++) {
         double *snadi = snap_peratom[i]+typeoffset_local;
         int iglobal = atom->tag[i];
+        if (icoeff==4){
+          if ( (snadi[icoeff] != 0.0) || (snadi[icoeff+yoffset] != 0.0) || (snadi[icoeff+zoffset] != 0.0) ){
+            //printf("%d %d %f %f %f\n", i, iglobal, snadi[icoeff], snadi[icoeff+yoffset], snadi[icoeff+zoffset]);
+          }
+        }
         int irow = 3*(iglobal-1)+bik_rows;
+        //printf("-----     snadi[icoeff]: %f\n", snadi[icoeff]);
         snap[irow++][icoeff+typeoffset_global] += snadi[icoeff];
         snap[irow++][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
         snap[irow][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
@@ -495,13 +623,20 @@ void ComputeSnap::compute_array()
     }
   }
 
+  //printf("----- Accumulate forces to global array.\n");
+  /*
+  These are the last columns.
+  */
  // accumulate forces to global array
 
   for (int i = 0; i < atom->nlocal; i++) {
     int iglobal = atom->tag[i];
     int irow = 3*(iglobal-1)+bik_rows;
+    //printf("---- irow: %d\n", irow);
     snap[irow++][lastcol] = atom->f[i][0];
+    //printf("---- irow: %d\n", irow);
     snap[irow++][lastcol] = atom->f[i][1];
+    //printf("---- irow: %d\n", irow);
     snap[irow][lastcol] = atom->f[i][2];
   }
 
@@ -531,6 +666,9 @@ void ComputeSnap::compute_array()
   snapall[irow++][lastcol] = c_virial->vector[4];
   snapall[irow][lastcol] = c_virial->vector[3];
 
+  //}// else
+
+  printf("----- End of compute_array.\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -567,6 +705,111 @@ void ComputeSnap::dbdotr_compute()
     }
 }
 
+/* ----------------------------------------------------------------------
+   compute dbirj length
+------------------------------------------------------------------------- */
+
+void ComputeSnap::get_dbirj_length()
+{
+  // invoke full neighbor list (will copy or build if necessary)
+  neighbor->build_one(list);
+  //memory->destroy(snap);
+  //memory->destroy(snapall);
+  dbirj_rows = 0;
+  const int inum = list->inum;
+  const int* const ilist = list->ilist;
+  const int* const numneigh = list->numneigh;
+  int** const firstneigh = list->firstneigh;
+  int * const type = atom->type;
+  const int* const mask = atom->mask;
+  double** const x = atom->x;
+  //printf("----- inum: %d\n", inum);
+  memory->create(neighsum, inum, "snap:neighsum");
+  memory->create(nneighs, inum, "snap:nneighs");
+  memory->create(icounter, inum, "snap:icounter");
+  for (int ii = 0; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit) {
+      icounter[i]=0;
+      neighsum[i] = 0;
+      nneighs[i] = 0;
+      const double xtmp = x[i][0];
+      const double ytmp = x[i][1];
+      const double ztmp = x[i][2];
+      const int itype = type[i];
+      const int* const jlist = firstneigh[i];
+      const int jnum = numneigh[i];
+      //printf("-----   jnum: %d\n", jnum);
+      int jnum_cutoff = 0;
+      for (int jj = 0; jj < jnum; jj++) {
+        int j = jlist[jj];
+        j &= NEIGHMASK;
+
+        const double delx = x[j][0] - xtmp;
+        const double dely = x[j][1] - ytmp;
+        const double delz = x[j][2] - ztmp;
+        const double rsq = delx*delx + dely*dely + delz*delz;
+        int jtype = type[j];
+
+        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
+          dbirj_rows += 1; //jnum + 1;
+          jnum_cutoff += 1;
+          nneighs[i]+=1;
+        }
+      }
+      //printf("----- jnum_cutoff: %d\n", jnum_cutoff);
+    }
+  }
+
+  dbirj_rows *= ndims_force;
+
+  // Loop over all atoms again to calculate neighsum.
+  for (int ii = 0; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit) {
+      //printf("nneighs[i]: %d\n", nneighs[i]);
+      //neighsum[i] = 0;
+      //printf("i nneighs[i]: %d %d\n", i, nneighs[i]);
+      if (i==0){
+        neighsum[i]=0;
+      }
+      else{
+        for (int jj=0; jj < ii; jj++){
+          const int j = ilist[jj];
+          if (mask[j] & groupbit) {
+            //printf("  j nneighs[j-1]: %d %d\n", j, nneighs[j]);
+            neighsum[i] += nneighs[j];
+          }
+        }
+      }
+    }
+    //printf("%d\n", neighsum[i]);
+  }
+
+  memory->create(dbirj, dbirj_rows, ncoeff, "snap:dbirj");
+  // Set size array rows which now depends on dbirj_rows.
+  //size_array_rows = bik_rows+dbirj_rows+ndims_virial;
+  //printf("----- dbirj_rows: %d\n", dbirj_rows);
+  //printf("----- end of dbirj length.\n");
+  /*
+  memory->create(snap,size_array_rows,size_array_cols,
+                 "snap:snap");
+  memory->create(snapall,size_array_rows,size_array_cols,
+                 "snap:snapall");
+  array = snapall;
+  */
+}
+
+/* ----------------------------------------------------------------------
+   compute array length
+------------------------------------------------------------------------- */
+
+double ComputeSnap::compute_scalar()
+{
+  if (dbirjflag) get_dbirj_length();
+  return size_array_rows;
+}
+
 /* ----------------------------------------------------------------------
    memory usage
 ------------------------------------------------------------------------- */
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index bc0670e2c7..d077b8f463 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -31,6 +31,7 @@ class ComputeSnap : public Compute {
   void init() override;
   void init_list(int, class NeighList *) override;
   void compute_array() override;
+  double compute_scalar() override;
   double memory_usage() override;
 
  private:
@@ -52,13 +53,19 @@ class ComputeSnap : public Compute {
   class SNA *snaptr;
   double cutmax;
   int quadraticflag;
-  int bikflag;
-  int bik_rows;
+  //int bikflag;
+  //int bik_rows;
+  int bikflag, bik_rows, dbirjflag, dbirj_rows;
+  double **dbirj;
+  int *nneighs; // number of neighs inside the snap cutoff.
+  int *neighsum;
+  int *icounter; // counting atoms i for each j.
 
   Compute *c_pe;
   Compute *c_virial;
 
   void dbdotr_compute();
+  void get_dbirj_length();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp
index 33937b9c45..d71eeaa7cb 100644
--- a/src/ML-SNAP/sna.cpp
+++ b/src/ML-SNAP/sna.cpp
@@ -776,6 +776,7 @@ void SNA::compute_dbidrj()
 
   int elem3 = elem_duarray;
 
+  //printf("----- idxb_max: %d\n", idxb_max);
   for (int jjb = 0; jjb < idxb_max; jjb++) {
     const int j1 = idxb[jjb].j1;
     const int j2 = idxb[jjb].j2;
@@ -1334,6 +1335,9 @@ double SNA::memory_usage()
 
 void SNA::create_twojmax_arrays()
 {
+
+  //printf("----- idxb_max: %d\n", idxb_max);
+  //printf("----- ntriples: %d\n", ntriples);
   int jdimpq = twojmax + 2;
   memory->create(rootpqarray, jdimpq, jdimpq,
                  "sna:rootpqarray");
@@ -1595,4 +1599,3 @@ double SNA::compute_dsfac(double r, double rcut, double sinner, double dinner)
 
   return dsfac;
 }
-
diff --git a/src/fix_move.cpp b/src/fix_move.cpp
index 37e8647671..7cf5567028 100644
--- a/src/fix_move.cpp
+++ b/src/fix_move.cpp
@@ -35,11 +35,16 @@
 #include <cmath>
 #include <cstring>
 
+#include <sstream>
+#include <vector>
+#include <fstream>
+#include <string>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-enum { LINEAR, WIGGLE, ROTATE, VARIABLE, TRANSROT };
+enum { LINEAR, WIGGLE, ROTATE, VARIABLE, TRANSROT, WIGGLE_EIGEN };
 enum { EQUAL, ATOM };
 
 #define INERTIA 0.2    // moment of inertia prefactor for ellipsoid
@@ -187,7 +192,80 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
     } else
       error->all(FLERR, "Illegal fix move command");
 
-  } else
+  }
+  // Fix move wiggle_eigen
+  else if (strcmp(arg[3], "wiggle_eigen") == 0) {
+    int natoms = atom->natoms;
+    int nlocal = atom->nlocal;
+    printf("----- fix move wiggle_eigen initialize -----\n");
+    printf("natoms: %d\n", natoms);
+    memory->create(emat,natoms*3,natoms*3,"move:emat");
+    memory->create(freq,natoms*3,"move:freq");
+
+    // Read EMAT
+    std::ifstream readfile2;
+    for (int i = 0; i < natoms*3; i++) {
+        for (int j = 0; j < natoms*3; j++) {
+            emat[i][j] = 0.0;
+        }
+    }
+    readfile2.open("../EMAT");
+    //readfile2.open("ev_real.txt");
+    if (!readfile2.is_open()) {
+        //printf("ASDFASDF");
+        printf("Unable to open ../EMAT\n");
+        exit(1);
+    }
+    //printf("natoms: %d\n",  natoms);
+    for (int i=0;i<3*natoms;i++){
+        for (int j=0;j<3*natoms;j++){
+            readfile2>>emat[i][j];
+        }
+    }
+
+    // Read FREQUENCIES
+    std::ifstream readfile3;
+    for (int i = 0; i < natoms*3; i++) {
+      freq[i]=0.0;
+    }
+    readfile3.open("FREQUENCIES");
+    //readfile2.open("ev_real.txt");
+
+    if (!readfile3.is_open()) {
+        printf("Unable to open FREQUENCIES.\n");
+        exit(1);
+    }
+    //printf("natoms: %d\n",  natoms);
+    for (int i=0;i<3*natoms;i++){
+      readfile3>>freq[i];
+    }
+
+
+    if (narg < 8) error->all(FLERR, "Illegal fix move command");
+    iarg = 8;
+    mstyle = WIGGLE_EIGEN;
+    if (strcmp(arg[4], "NULL") == 0)
+      axflag = 0;
+    else {
+      axflag = 1;
+      ax = utils::numeric(FLERR, arg[4], false, lmp);
+    }
+    if (strcmp(arg[5], "NULL") == 0)
+      ayflag = 0;
+    else {
+      ayflag = 1;
+      ay = utils::numeric(FLERR, arg[5], false, lmp);
+    }
+    if (strcmp(arg[6], "NULL") == 0)
+      azflag = 0;
+    else {
+      azflag = 1;
+      az = utils::numeric(FLERR, arg[6], false, lmp);
+    }
+    period = utils::numeric(FLERR, arg[7], false, lmp);
+    if (period <= 0.0) error->all(FLERR, "Illegal fix move command");
+  }
+  else
     error->all(FLERR, "Illegal fix move command");
 
   // optional args
@@ -236,6 +314,10 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
       if (axflag) ax *= xscale;
       if (ayflag) ay *= yscale;
       if (azflag) az *= zscale;
+  } else if (mstyle == WIGGLE_EIGEN) {
+      if (axflag) ax *= xscale;
+      if (ayflag) ay *= yscale;
+      if (azflag) az *= zscale;
     } else if (mstyle == ROTATE) {
       point[0] *= xscale;
       point[1] *= yscale;
@@ -252,7 +334,7 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
 
   // set omega_rotate from period
 
-  if ((mstyle == WIGGLE) || (mstyle == ROTATE) || (mstyle == TRANSROT))
+  if ((mstyle == WIGGLE) || (mstyle == ROTATE) || (mstyle == TRANSROT) || (mstyle == WIGGLE_EIGEN))
     omega_rotate = MY_2PI / period;
 
   // runit = unit vector along rotation axis
@@ -295,10 +377,10 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
 
   // AtomVec pointers to retrieve per-atom storage of extra quantities
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
-  avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
 
   // xoriginal = initial unwrapped positions of atoms
   // toriginal = initial theta of lines
@@ -380,6 +462,11 @@ FixMove::~FixMove()
   memory->destroy(displace);
   memory->destroy(velocity);
 
+  if (mstyle==WIGGLE_EIGEN){
+    memory->destroy(emat);
+    memory->destroy(freq);
+  }
+
   delete[] xvarstr;
   delete[] yvarstr;
   delete[] zvarstr;
@@ -495,7 +582,7 @@ void FixMove::init()
     velocity = nullptr;
 
   if (utils::strmatch(update->integrate_style, "^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
 }
 
 /* ----------------------------------------------------------------------
@@ -527,6 +614,7 @@ void FixMove::initial_integrate(int /*vflag*/)
   int *tri = atom->tri;
   int *body = atom->body;
   int *mask = atom->mask;
+  int *tag = atom->tag;
 
   int nlocal = atom->nlocal;
 
@@ -652,6 +740,142 @@ void FixMove::initial_integrate(int /*vflag*/)
     // X = P + C + A cos(w*dt) + B sin(w*dt)
     // V = w R0 cross (A cos(w*dt) + B sin(w*dt))
 
+} else if (mstyle == WIGGLE_EIGEN) {
+    //printf("----- Wiggling!-----\n");
+    int modeindx = 10;
+    //printf("%f %f\n", omega_rotate, MY_2PI*freq[modeindx]);
+    omega_rotate = MY_2PI*freq[modeindx];
+    double arg = omega_rotate * delta;
+    double sine = sin(arg);
+    double cosine = cos(arg);
+
+    //printf("arg: %f\n", arg);
+    for (int alpha=0; alpha<3; alpha++){
+        for (int i=0; i<nlocal; i++){
+            if(mask[i] & groupbit){
+                xold[0] = x[i][0];
+                xold[1] = x[i][1];
+                xold[2] = x[i][2];
+
+                if (axflag) {
+                    //int modeindx = 3;
+                    //int alpha = 0;
+
+                    ax = emat[3*(tag[i]-1)+alpha][modeindx];
+                    v[i][alpha] = ax * omega_rotate * cosine;
+                    x[i][alpha] = xoriginal[i][alpha] + ax * sine;
+                } else if (rmass) {
+                    dtfm = dtf / rmass[i];
+                    v[i][alpha] += dtfm * f[i][alpha];
+                    x[i][alpha] += dtv * v[i][alpha];
+                } else {
+                    dtfm = dtf / mass[type[i]];
+                    v[i][alpha] += dtfm * f[i][alpha];
+                    x[i][alpha] += dtv * v[i][alpha];
+                }
+
+                domain->remap_near(x[i], xold);
+            }
+
+        }
+
+
+    }
+
+    /*
+    for (int i=0; i<nlocal; i++){
+        if(mask[i] & groupbit){
+            xold[0] = x[i][0];
+            xold[1] = x[i][1];
+            xold[2] = x[i][2];
+
+            if (axflag) {
+            //int modeindx = 3;
+            int alpha = 0;
+
+            ax = emat[3*(tag[i]-1)+alpha][modeindx];
+            v[i][0] = ax * omega_rotate * cosine;
+            x[i][0] = xoriginal[i][0] + ax * sine;
+            } else if (rmass) {
+              dtfm = dtf / rmass[i];
+              v[i][0] += dtfm * f[i][0];
+              x[i][0] += dtv * v[i][0];
+            } else {
+              dtfm = dtf / mass[type[i]];
+              v[i][0] += dtfm * f[i][0];
+              x[i][0] += dtv * v[i][0];
+            }
+
+            domain->remap_near(x[i], xold);
+        }
+
+    }
+    */
+
+    /*
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        xold[0] = x[i][0];
+        xold[1] = x[i][1];
+        xold[2] = x[i][2];
+
+        if (axflag) {
+          v[i][0] = ax * omega_rotate * cosine;
+          x[i][0] = xoriginal[i][0] + ax * sine;
+        } else if (rmass) {
+          dtfm = dtf / rmass[i];
+          v[i][0] += dtfm * f[i][0];
+          x[i][0] += dtv * v[i][0];
+        } else {
+          dtfm = dtf / mass[type[i]];
+          v[i][0] += dtfm * f[i][0];
+          x[i][0] += dtv * v[i][0];
+        }
+
+        if (ayflag) {
+          v[i][1] = ay * omega_rotate * cosine;
+          x[i][1] = xoriginal[i][1] + ay * sine;
+        } else if (rmass) {
+          dtfm = dtf / rmass[i];
+          v[i][1] += dtfm * f[i][1];
+          x[i][1] += dtv * v[i][1];
+        } else {
+          dtfm = dtf / mass[type[i]];
+          v[i][1] += dtfm * f[i][1];
+          x[i][1] += dtv * v[i][1];
+        }
+
+        if (azflag) {
+          v[i][2] = az * omega_rotate * cosine;
+          x[i][2] = xoriginal[i][2] + az * sine;
+        } else if (rmass) {
+          dtfm = dtf / rmass[i];
+          v[i][2] += dtfm * f[i][2];
+          x[i][2] += dtv * v[i][2];
+        } else {
+          dtfm = dtf / mass[type[i]];
+          v[i][2] += dtfm * f[i][2];
+          x[i][2] += dtv * v[i][2];
+        }
+
+        domain->remap_near(x[i], xold);
+      }
+    }
+    */
+    // for rotate by right-hand rule around omega:
+    // P = point = vector = point of rotation
+    // R = vector = axis of rotation
+    // w = omega of rotation (from period)
+    // X0 = xoriginal = initial coord of atom
+    // R0 = runit = unit vector for R
+    // D = X0 - P = vector from P to X0
+    // C = (D dot R0) R0 = projection of atom coord onto R line
+    // A = D - C = vector from R line to X0
+    // B = R0 cross A = vector perp to A in plane of rotation
+    // A,B define plane of circular rotation around R line
+    // X = P + C + A cos(w*dt) + B sin(w*dt)
+    // V = w R0 cross (A cos(w*dt) + B sin(w*dt))
+
   } else if (mstyle == ROTATE) {
     double arg = omega_rotate * delta;
     double cosine = cos(arg);
@@ -1303,6 +1527,13 @@ void FixMove::set_arrays(int i)
     if (ayflag) xoriginal[i][1] -= ay * sine;
     if (azflag) xoriginal[i][2] -= az * sine;
 
+} else if (mstyle == WIGGLE_EIGEN) {
+    double arg = omega_rotate * delta;
+    double sine = sin(arg);
+    if (axflag) xoriginal[i][0] -= ax * sine;
+    if (ayflag) xoriginal[i][1] -= ay * sine;
+    if (azflag) xoriginal[i][2] -= az * sine;
+
   } else if (mstyle == ROTATE) {
     double a[3], b[3], c[3], d[3], disp[3], ddotr;
     double arg = -omega_rotate * delta;
diff --git a/src/fix_move.h b/src/fix_move.h
index e6b253a2a2..8023a66c1b 100644
--- a/src/fix_move.h
+++ b/src/fix_move.h
@@ -73,6 +73,11 @@ class FixMove : public Fix {
   int maxatom;
   double **displace, **velocity;
 
+  // fix move wiggle_eigen variables
+
+  double **emat;
+  double *freq;
+
   class AtomVecEllipsoid *avec_ellipsoid;
   class AtomVecLine *avec_line;
   class AtomVecTri *avec_tri;
@@ -83,3 +88,53 @@ class FixMove : public Fix {
 
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Fix move cannot set linear z motion for 2d problem
+
+Self-explanatory.
+
+E: Fix move cannot set wiggle z motion for 2d problem
+
+Self-explanatory.
+
+E: Fix move cannot rotate around non z-axis for 2d problem
+
+UNDOCUMENTED
+
+E: Fix move cannot define z or vz variable for 2d problem
+
+Self-explanatory.
+
+E: Zero length rotation vector with fix move
+
+Self-explanatory.
+
+E: Variable name for fix move does not exist
+
+Self-explanatory.
+
+E: Variable for fix move is invalid style
+
+Only equal-style variables can be used.
+
+E: Cannot add atoms to fix move variable
+
+Atoms can not be added afterwards to this fix option.
+
+E: Resetting timestep size is not allowed with fix move
+
+This is because fix move is moving atoms based on elapsed time.
+
+U: Fix move cannot rotate aroung non z-axis for 2d problem
+
+Self-explanatory.
+
+*/

From ed0f53cfde74f6c234ddb0ad6ac874069d0fca60 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 24 May 2022 16:44:06 -0600
Subject: [PATCH 205/585] add citations to doc page, address more NOTE comments

---
 doc/src/Howto_amoeba.rst            | 62 +++++++++++++++++------------
 doc/src/kim_commands.rst            | 17 ++++----
 doc/src/pair_amoeba.rst             | 17 ++++++--
 src/AMOEBA/amoeba_convolution.cpp   |  3 +-
 src/AMOEBA/amoeba_file.cpp          | 10 +++--
 src/AMOEBA/amoeba_kspace.cpp        |  3 +-
 src/AMOEBA/amoeba_utils.cpp         |  2 +-
 src/AMOEBA/fix_amoeba_pitorsion.cpp |  6 +--
 8 files changed, 71 insertions(+), 49 deletions(-)

diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index 87cb09c1d0..a11696e33e 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -6,7 +6,11 @@ Ponder's group at the U Washington at St Louis.  Their implementation
 in LAMMPS was done using F90 code provided by the Ponder group from
 their `Tinker MD code <https://dasher.wustl.edu/tinker/>`_.
 
-NOTE: What version of AMOEBA and HIPPO does LAMMPS implement?
+The current implementaion (May 2022) of AMOEBA in LAMMPS matches the
+version discussed in :ref:`(Ponder) <amoeba-Ponder>`, :ref:`(Ren)
+<amoeba-Ren>`, and :ref:`(Shi) <amoeba-Shi>`.  Likewise th current
+implementaion of HIPPO in LAMMPS matches the version discussed in
+:ref:`(Rackers) <amoeba-Rackers>`.
 
 These force fields can be used when polarization effects are desired
 in simulations of water, organic molecules, and biomolecules including
@@ -14,10 +18,9 @@ proteins, provided that parameterizations (Tinker PRM force field
 files) are available for the systems you are interested in.  Files in
 the LAMMPS potentials directory with a "amoeba" or "hippo" suffix can
 be used.  The Tinker distribution and website have additional force
-field files as well.
-
-NOTE: Can we include a few Tinker FF files in the LAMMPS distro,
-e.g. ubiquitin.prm as potentials/ubiquitin.prm.amoeba ?
+field files as well:
+`https://github.com/TinkerTools/tinker/tree/release/params
+<https://github.com/TinkerTools/tinker/tree/release/params>`_.
 
 Note that currently, HIPPO can only be used for water systems, but
 HIPPO files for a variety of small organic and biomolecules are in
@@ -27,10 +30,9 @@ included in the LAMMPS distribution when available.
 ----------
 
 The AMOEBA and HIPPO force fields contain the following terms in their
-energy (U) computation.  Further details for AMOEBA are in these
-papers: :ref:`(Ren) <amoeba-Ren>`, :ref:`(Shi) <amoeba-Shi>`.  Further
-details for HIPPO are in this paper: :ref:`(Rackers)
-<amoeba-Rackers>`.
+energy (U) computation.  Further details for AMOEBA equations are in
+:ref:`(Ponder) <amoeba-Ponder>`, further details for the HIPPO
+equations are in :ref:`(Rackers) <amoeba-Rackers>`.
 
 .. math::
 
@@ -41,8 +43,10 @@ details for HIPPO are in this paper: :ref:`(Rackers)
 For intermolecular terms, the AMOEBA force field includes only the
 :math:`U_{hal}`, :math:`U_{multipole}`, :math:`U_{polar}` terms.  The
 HIPPO force field includes all but the :math:`U_{hal}` term.  In
-LAMMPS, these are all computed by the :doc:`pair_style <pair_style>`
-command.
+LAMMPS, these are all computed by the :doc:`pair_style amoeba or hippo
+<pair_style>` command.  Note that the :math:`U_{multipole}` and
+:math:`U_{polar}` terms in this formula are not the same for the
+AMOEBA and HIPPO force fields.
 
 For intramolecular terms, the :math:`U_{bond}`, :math:`U_{angle}`,
 :math:`U_{torsion}`, :math:`U_{oop}` terms are computed by the
@@ -262,16 +266,20 @@ all the options available to use with the tinker2lmp.py script:
 Switches and their arguments may be specified in any order.
 
 The -xyz switch is required and specifies an input XYZ file as an
-argument.  The format of this file is an extended XYZ format used by
-Tinker for its input.  Example \*.xyz files are in the examples/amoeba
-directory.  The file lists the atoms in the system.  Each atom has the
-following information: Tinker species name (ignored by LAMMPS), xyz
-coordinates, Tinker numeric type, and a list of atom IDs the atom is
-bonded to.
+argument.  The format of this file is an extended XYZ format defined
+and used by Tinker for its input.  Example \*.xyz files are in the
+examples/amoeba directory.  The file lists the atoms in the system.
+Each atom has the following information: Tinker species name (ignored
+by LAMMPS), xyz coordinates, Tinker numeric type, and a list of atom
+IDs the atom is bonded to.
 
-NOTE: is this a Tinker-unique augmented XYZ format or standard?  Where
-can a LAMMPS user get or generate this file for a system they want
-to simulate?
+Here is more information about the extended XYZ format defined and
+used by Tinker, and links to programs that convert standard PDB files
+to the extended XYZ format:
+
+* `http://openbabel.org/docs/current/FileFormats/Tinker_XYZ_format.html <http://openbabel.org/docs/current/FileFormats/Tinker_XYZ_format.html>`_
+* `https://github.com/emleddin/pdbxyz-xyzpdb <https://github.com/emleddin/pdbxyz-xyzpdb>`_
+* `https://github.com/TinkerTools/tinker/blob/release/source/pdbxyz.f <https://github.com/TinkerTools/tinker/blob/release/source/pdbxyz.f>`_
 
 The -amoeba or -hippo switch is required.  It specifies an input
 AMOEBA or HIPPO PRM force field file as an argument.  This should be
@@ -297,15 +305,19 @@ compatible with the LAMMPS data file format.
 
 ----------
 
+.. _howto-Ponder:
+
+**(Ponder)** Ponder, Wu, Ren, Pande, Chodera†, Schnieders, Haque,  Mobley, Lambrecht, DiStasio Jr, M. Head-Gordon, Clark,  Johnson, T. Head-Gordon, J Phys Chem B, 114, 2549–2564 (2010).
+
+.. _howto-Rackers:
+
+**(Rackers)** Rackers, Silva, Wang, Ponder, J Chem Theory Comput, 17, 7056–7084 (2021).
+
 .. _howto-Ren:
 
 **(Ren)** Ren and Ponder, J Phys Chem B, 107, 5933 (2003).
 
 .. _howto-Shi:
 
-**(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp,
- 9, 4046, 2013.
+**(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp, 9, 4046, 2013.
 
-.. _howto-Rackers:
-
-**(Rackers)** Rackers and Ponder, J Chem Phys, 150, 084104 (2010).
diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst
index 1be907888c..a002b539bd 100644
--- a/doc/src/kim_commands.rst
+++ b/doc/src/kim_commands.rst
@@ -29,15 +29,16 @@ Examples
 Description
 """""""""""
 
-The *kim command* includes a set of sub-commands that allow LAMMPS users to use
-interatomic models (IM) (potentials and force fields) and their predictions for
-various physical properties archived in the
-`Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_
-repository.
+The *kim command* includes a set of sub-commands that allow LAMMPS
+users to use interatomic models (IM) (potentials and force fields) and
+their predictions for various physical properties archived in the
+`Open Knowledgebase of Interatomic Models (OpenKIM)
+<https://openkim.org>`_ repository.
 
-Using OpenKIM provides LAMMPS users with immediate access to a large number of
-verified IMs and their predictions. OpenKIM IMs have multiple benefits including
-`reliability, reproducibility and convenience <https://openkim.org/doc/overview/kim-features/>`_.
+Using OpenKIM provides LAMMPS users with immediate access to a large
+number of verified IMs and their predictions. OpenKIM IMs have
+multiple benefits including `reliability, reproducibility and
+convenience <https://openkim.org/doc/overview/kim-features/>`_.
 
 .. _IM_types:
 
diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
index 5ba16c82c5..5a587e9d30 100644
--- a/doc/src/pair_amoeba.rst
+++ b/doc/src/pair_amoeba.rst
@@ -101,7 +101,11 @@ The implementation of the AMOEBA and HIPPO force fields in LAMMPS was
 done using F90 code provided by the Ponder group from their `Tinker MD
 code <https://dasher.wustl.edu/tinker/>`_.
 
-NOTE: what version of AMOEBA and HIPPO does LAMMPS implement?
+The current implementaion (May 2022) of AMOEBA in LAMMPS matches the
+version discussed in :ref:`(Ponder) <amoeba-Ponder>`, :ref:`(Ren)
+<amoeba-Ren>`, and :ref:`(Shi) <amoeba-Shi>`.  Likewise th current
+implementaion of HIPPO in LAMMPS matches the version discussed in
+:ref:`(Rackers) <amoeba-Rackers>`.
 
 ----------
 
@@ -211,6 +215,14 @@ none
 
 ----------
 
+.. _amoeba-Ponder:
+
+**(Ponder)** Ponder, Wu, Ren, Pande, Chodera†, Schnieders, Haque, Mobley, Lambrecht, DiStasio Jr, M. Head-Gordon, Clark, Johnson, T. Head-Gordon, J Phys Chem B, 114, 2549–2564 (2010).
+
+.. _amobea-Rackers:
+
+**(Rackers)** Rackers, Silva, Wang, Ponder, J Chem Theory Comput, 17, 7056–7084 (2021).
+
 .. _amoeba-Ren:
 
 **(Ren)** Ren and Ponder, J Phys Chem B, 107, 5933 (2003).
@@ -219,6 +231,3 @@ none
 
 **(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp, 9, 4046, 2013.
 
-.. _amoeba-Rackers:
-
-**(Rackers)** Rackers and Ponder, J Chem Phys, 150, 084104 (2010).
diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp
index bb99f48422..eeeaa66053 100644
--- a/src/AMOEBA/amoeba_convolution.cpp
+++ b/src/AMOEBA/amoeba_convolution.cpp
@@ -72,7 +72,7 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
   flag3d = 1;
   if (which == POLAR_GRIDC || which == INDUCE_GRIDC) flag3d = 0;
 
-  nfft_global = (bingint) nx * ny * nz;
+  nfft_global = (bigint) nx * ny * nz;
 
   // global indices of grid range from 0 to N-1
   // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
@@ -109,7 +109,6 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
   // dist[3] = particle position bound = subbox + skin/2.0
   //   convert to triclinic if necessary
   // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping
-  // NOTE: this needs to be computed same as IGRID in PairAmoeba
 
   double *prd,*boxlo,*sublo,*subhi;
   int triclinic = domain->triclinic;
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index 431edfd557..79144dc348 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -94,9 +94,6 @@ void PairAmoeba::read_prmfile(char *filename)
   // Atom Type Definitions must come before any other section
   // other sections can follow in any order
 
-  // NOTE: don't use tokenize when not needed, doc string methods better
-  // NOTE: how to insure each section had enough lines?
-
   int forcefield_flag = 0;
   int atomtype_flag = 0;
   int section;
@@ -152,7 +149,10 @@ void PairAmoeba::read_prmfile(char *filename)
       MPI_Bcast(&n,1,MPI_INT,0,world);
       if (n < 0) break;
       MPI_Bcast(line,n+1,MPI_CHAR,0,world);
-      if (n == 0) break;    // line starting with #### = next section line
+
+      // line starting with #### = next section line
+
+      if (n == 0) break;
 
       // convert all chars in line to lower-case
 
@@ -492,6 +492,8 @@ void PairAmoeba::read_keyfile(char *filename)
       if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
       pcgpeek = utils::numeric(FLERR,words[1],true,lmp);
 
+    // NOTE: throw an error if keyword LAMMPS does not recognize ?
+
     } else {}
 
     delete [] copy;
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
index d67fb50b34..5823ba751e 100644
--- a/src/AMOEBA/amoeba_kspace.cpp
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -209,6 +209,7 @@ void PairAmoeba::bspline_fill()
   for (int i = 0; i < nlocal; i++) {
 
     // NOTE: what about offset/shift and w < 0 or w > 1
+    // NOTE: could subtract off nlpts to start with
     // NOTE: this is place to check that stencil size does not
     //       go out of bounds relative to igrid for a proc's sub-domain
     // NOTE: could convert x -> lamda for entire set of Nlocal atoms
@@ -220,7 +221,7 @@ void PairAmoeba::bspline_fill()
     ifr = static_cast<int> (fr-eps);
     w = fr - ifr;
     igrid[i][0] = ifr;
-    //igrid[i][0] = ifr + 1;        // NOTE: could subtract off nlpts to start with
+    //igrid[i][0] = ifr + 1;
     //if (igrid[i][0] == nfft1) igrid[i][0] = 0;
     bsplgen(w,thetai1[i]);
 
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 7bb95a26a2..b02ef7ca44 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -70,7 +70,7 @@ void PairAmoeba::kmpole()
     flag = 0;
 
     // create a sorted version of bond/angle neighs from special[][]
-    // NOTE: this is try and do it identically to Tinker 
+    // NOTE: this is to try and do it identically to Tinker 
     //   b/c I think in Tinker, atom order matters as to which case is seen fist
 
     for (j = 0; j < nspecial[i][0]; j++)
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index eb4223e43b..68a3d02ea2 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -436,11 +436,9 @@ void FixAmoebaPiTorsion::post_force(int vflag)
     dphi2 = 2.0 * (cosine2*s2 - sine2*c2);
 
     // calculate pi-system torsion energy and master chain rule term
-    // NOTE: remove ptorunit if 1.0 ?
 
-    double ptorunit = 1.0;
-    e = ptorunit * v2 * phi2;
-    dedphi = ptorunit * v2 * dphi2;
+    e = v2 * phi2;
+    dedphi = v2 * dphi2;
 
     // fraction of energy for each atom
 

From 97eb6c195fcffd1c9998fecc09d559090232ee3d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 24 May 2022 16:49:30 -0600
Subject: [PATCH 206/585] updated examples

---
 examples/amoeba/Test.sh                       |    28 +-
 examples/amoeba/dump.ubi                      | 19492 ----------------
 examples/amoeba/in.water_box.amoeba.test      |     5 +-
 examples/amoeba/in.water_box.hippo.test       |     5 +-
 examples/amoeba/in.water_dimer.amoeba.test    |     5 +-
 examples/amoeba/in.water_dimer.hippo.test     |     5 +-
 examples/amoeba/in.water_hexamer.amoeba.test  |     5 +-
 examples/amoeba/in.water_hexamer.hippo.test   |     5 +-
 examples/amoeba/log.ubi.1.test                |    48 +-
 examples/amoeba/log.ubi.32.test               |    48 +-
 examples/amoeba/log.water_box.amoeba.1.test   |    45 +-
 examples/amoeba/log.water_box.amoeba.32.test  |    45 +-
 examples/amoeba/log.water_box.hippo.1.test    |    53 +-
 examples/amoeba/log.water_box.hippo.32.test   |    49 +-
 examples/amoeba/log.water_dimer.amoeba.1.test |    43 +-
 examples/amoeba/log.water_dimer.amoeba.4.test |    43 +-
 examples/amoeba/log.water_dimer.hippo.1.test  |    47 +-
 examples/amoeba/log.water_dimer.hippo.4.test  |    49 +-
 .../amoeba/log.water_hexamer.amoeba.1.test    |    43 +-
 .../amoeba/log.water_hexamer.amoeba.4.test    |    43 +-
 .../amoeba/log.water_hexamer.hippo.1.test     |    47 +-
 .../amoeba/log.water_hexamer.hippo.4.test     |    47 +-
 22 files changed, 345 insertions(+), 19855 deletions(-)
 delete mode 100644 examples/amoeba/dump.ubi

diff --git a/examples/amoeba/Test.sh b/examples/amoeba/Test.sh
index 54963918c6..68d81c8aef 100644
--- a/examples/amoeba/Test.sh
+++ b/examples/amoeba/Test.sh
@@ -2,65 +2,65 @@
 
 # dimer
 
-../../src/lmp_mpi < in.water_dimer.amoeba
+../../src/lmp_mpi < in.water_dimer.amoeba.test
 mv log.lammps log.water_dimer.amoeba.1.test
 mv dump.water_dimer dump.water_dimer.amoeba.1.test
 
-mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.amoeba
+mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.amoeba.test
 mv log.lammps log.water_dimer.amoeba.4.test
 mv dump.water_dimer dump.water_dimer.amoeba.4.test
 
-../../src/lmp_mpi < in.water_dimer.hippo
+../../src/lmp_mpi < in.water_dimer.hippo.test
 mv log.lammps log.water_dimer.hippo.1.test
 mv dump.water_dimer dump.water_dimer.hippo.1.test
 
-mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.hippo
+mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.hippo.test
 mv log.lammps log.water_dimer.hippo.4.test
 mv dump.water_dimer dump.water_dimer.hippo.4.test
 
 # hexamer
 
-../../src/lmp_mpi < in.water_hexamer.amoeba
+../../src/lmp_mpi < in.water_hexamer.amoeba.test
 mv log.lammps log.water_hexamer.amoeba.1.test
 mv dump.water_hexamer dump.water_hexamer.amoeba.1.test
 
-mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.amoeba
+mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.amoeba.test
 mv log.lammps log.water_hexamer.amoeba.4.test
 mv dump.water_hexamer dump.water_hexamer.amoeba.4.test
 
-../../src/lmp_mpi < in.water_hexamer.hippo
+../../src/lmp_mpi < in.water_hexamer.hippo.test
 mv log.lammps log.water_hexamer.hippo.1.test
 mv dump.water_hexamer dump.water_hexamer.hippo.1.test
 
-mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.hippo
+mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.hippo.test
 mv log.lammps log.water_hexamer.hippo.4.test
 mv dump.water_hexamer dump.water_hexamer.hippo.4.test
 
 # water box
 
-../../src/lmp_mpi < in.water_box.amoeba
+../../src/lmp_mpi < in.water_box.amoeba.test
 mv log.lammps log.water_box.amoeba.1.test
 mv dump.water_box dump.water_box.amoeba.1.test
 
-mpirun -np 32 ../../src/lmp_mpi < in.water_box.amoeba
+mpirun -np 32 ../../src/lmp_mpi < in.water_box.amoeba.test
 mv log.lammps log.water_box.amoeba.32.test
 mv dump.water_box dump.water_box.amoeba.32.test
 
-../../src/lmp_mpi < in.water_box.hippo
+../../src/lmp_mpi < in.water_box.hippo.test
 mv log.lammps log.water_box.hippo.1.test
 mv dump.water_box dump.water_box.hippo.1.test
 
-mpirun -np 32 ../../src/lmp_mpi < in.water_box.hippo
+mpirun -np 32 ../../src/lmp_mpi < in.water_box.hippo.test
 mv log.lammps log.water_box.hippo.32.test
 mv dump.water_box dump.water_box.hippo.32.test
 
 # ubiquitin
 
-../../src/lmp_mpi < in.ubiquitin
+../../src/lmp_mpi < in.ubiquitin.test
 mv log.lammps log.ubi.1.test
 mv dump.ubi dump.ubi.1.test
 
-mpirun -np 32 ../../src/lmp_mpi < in.ubiquitin
+mpirun -np 32 ../../src/lmp_mpi < in.ubiquitin.test
 mv log.lammps log.ubi.32.test
 mv dump.ubi dump.ubi.32.test
 
diff --git a/examples/amoeba/dump.ubi b/examples/amoeba/dump.ubi
deleted file mode 100644
index 743c5e68dc..0000000000
--- a/examples/amoeba/dump.ubi
+++ /dev/null
@@ -1,19492 +0,0 @@
-ITEM: TIMESTEP
-0
-ITEM: NUMBER OF ATOMS
-9737
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 5.4990000000000002e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 9.9631 5.60476 0.008413 6.29384 29.5246 19.0744
-2 2 9.59585 5.61686 40.5223 49.6095 -15.082 -19.7261
-3 2 8.19009 6.07902 40.3725 -38.3002 -36.0401 31.6494
-4 3 7.228 5.27674 40.5663 25.6537 34.3003 -15.2325
-5 4 9.24854 5.32486 0.671238 -4.4712 -3.37565 -7.28982
-6 4 10.3108 6.54317 0.309331 -11.8382 -28.5043 -8.77497
-7 4 10.7093 4.95217 0.170763 9.79439 -2.80927 4.02983
-8 4 10.3426 6.38567 40.0332 -19.5644 -29.2331 3.89265
-9 2 9.77742 4.13431 39.9813 -28.2245 -12.7597 2.79543
-10 2 9.48564 3.81758 38.4974 43.5672 -24.1926 -8.96475
-11 5 10.1176 2.11667 38.0047 -9.19737 11.9016 12.5734
-12 2 9.21456 1.10205 39.2112 31.2522 23.9396 11.6177
-13 4 8.99594 3.48122 40.5964 28.5446 19.8656 -13.413
-14 4 10.8136 3.75653 40.1807 -3.6049 4.77507 7.99264
-15 4 10.0744 4.47991 37.8007 -16.03 7.55553 14.4224
-16 4 8.42529 3.84402 38.2863 -20.8998 9.83371 -6.83213
-17 4 9.47601 1.46641 40.2263 -2.07893 -1.87234 0.341628
-18 4 9.53146 0.065851 39.1813 1.34892 -20.4385 -9.90461
-19 4 8.1577 1.22135 39.0727 -30.8502 -1.48556 -5.54631
-20 1 8.07565 7.408 40.3203 38.3461 4.68909 -14.5778
-21 2 6.84679 8.08521 40.1985 -59.0929 12.5985 8.76694
-22 2 6.18936 7.48414 38.9048 -11.7821 0.575019 41.3478
-23 3 6.7346 7.67531 37.8418 13.9355 0.826162 -41.115
-24 4 8.95137 7.92937 40.1018 -13.7432 5.12585 4.7357
-25 4 6.17099 7.78674 41.0889 17.7478 9.29385 -16.8634
-26 2 7.04543 9.68435 40.1788 6.06779 -36.4281 36.3417
-27 2 5.78315 10.5437 40.1541 10.0153 13.6856 -31.2349
-28 2 4.87823 10.4891 38.8981 8.0898 32.2503 -21.0798
-29 3 5.10035 11.2936 37.9551 -6.38068 -25.249 23.2549
-30 1 3.78765 9.69754 38.9447 7.74282 -10.5609 -2.0448
-31 4 7.77413 9.91905 39.4336 6.93206 10.4159 -38.5359
-32 4 7.65159 10.0279 41.0787 -15.5363 -12.6708 -2.68622
-33 4 6.21166 11.5927 40.0353 -14.0103 -9.11046 14.0038
-34 4 5.24199 10.4471 41.1154 -6.90019 6.03163 0.39253
-35 4 3.64982 9.13451 39.798 -8.63839 -3.4701 -4.98201
-36 4 3.18526 9.53497 38.0983 12.4509 11.2825 18.2671
-37 1 5.03649 6.76821 39.0271 29.2025 12.626 -49.9624
-38 2 4.1742 6.30537 37.9199 2.45922 -5.77224 11.4432
-39 2 2.7281 6.64357 38.2301 -33.27 13.9739 -28.2234
-40 3 2.48558 7.27851 39.247 -7.20167 1.94081 18.2399
-41 4 4.56901 6.92293 39.8729 -36.0812 -3.10094 47.9009
-42 4 4.41115 6.93099 37.0362 4.08063 -6.87028 -11.6053
-43 2 4.30896 4.77224 37.6863 5.60806 -34.2262 -10.7438
-44 2 3.61194 3.83713 38.7945 21.7291 41.8848 -7.6362
-45 2 5.81981 4.32753 37.5156 -0.302636 -10.5955 -12.2236
-46 2 3.74184 2.37563 38.4472 -21.3499 -20.7746 -35.862
-47 4 3.79188 4.51145 36.7016 6.3754 10.432 9.00978
-48 4 2.54774 4.08441 38.8361 -15.7139 1.18722 1.17999
-49 4 4.01487 4.13828 39.7949 0.987415 -11.5324 -1.87366
-50 4 6.38959 4.49596 38.46 -5.87199 -9.93517 1.91854
-51 4 6.36771 4.97617 36.7815 -14.8228 -10.6264 -0.132465
-52 4 5.90888 3.19548 37.1534 1.72477 39.701 11.5881
-53 4 3.39383 2.18531 37.3739 6.37275 7.50384 16.1992
-54 4 3.10231 1.69487 39.022 -2.76045 -1.11045 15.6564
-55 4 4.76015 2.00007 38.4839 16.883 -5.45935 8.37891
-56 1 1.68415 6.36719 37.3348 37.2769 -12.9922 15.6035
-57 2 0.304736 6.65563 37.6783 -19.186 -35.7743 -0.468083
-58 2 54.3638 5.41499 37.39 23.5408 9.01503 -19.9847
-59 3 54.8016 4.481 36.67 -18.0502 12.9096 17.6943
-60 4 1.81134 5.6821 36.5646 -2.38907 6.77101 2.69516
-61 4 0.26398 6.68603 38.7911 -5.02605 17.0245 3.77253
-62 2 54.6928 7.87629 36.9427 9.14228 37.5998 28.2049
-63 2 0.656467 9.08157 36.7109 -0.0956801 -8.96924 -14.639
-64 2 1.56488 9.23116 35.5658 -28.7887 -16.4207 21.28
-65 2 0.518242 10.1807 37.599 12.0453 -33.0617 -42.3022
-66 2 2.2549 10.4284 35.3456 -0.685553 9.51875 21.9154
-67 2 1.26608 11.2953 37.3573 -6.55985 56.8791 72.0683
-68 2 2.14201 11.4551 36.3269 43.9558 24.4422 -61.5967
-69 4 53.8494 8.28091 37.614 11.6877 -9.2043 -14.6276
-70 4 54.1796 7.56606 36.0251 1.84695 0.514683 -15.8045
-71 4 1.67027 8.40603 34.832 -2.56062 3.42592 3.08894
-72 4 54.8243 10.1788 38.4192 -16.1978 -2.83683 23.7337
-73 4 2.90465 10.5398 34.4584 1.04403 1.06161 3.93542
-74 4 1.2044 12.0958 38.199 3.2453 -15.1518 -32.2206
-75 4 2.76002 12.4636 36.1598 -24.4207 -43.5556 11.8549
-76 1 53.0705 5.5478 37.8043 -13.4682 25.7632 10.8407
-77 2 51.945 4.63101 37.5291 33.8243 -29.5042 -37.7332
-78 2 50.7838 5.44293 36.986 4.21111 -0.422475 -19.7833
-79 3 50.2621 6.29965 37.7355 -1.55474 -12.1519 -25.7528
-80 4 52.801 6.45436 38.3333 3.61532 -42.2821 -15.9338
-81 4 52.3053 3.83112 36.7028 -14.0928 30.7972 24.0178
-82 2 51.5456 3.79903 38.7793 9.75018 1.06621 4.26496
-83 2 50.3519 2.79661 38.4832 35.7171 10.1602 1.47909
-84 2 52.8174 3.02556 39.2171 -10.4567 -30.55 12.3487
-85 4 51.3202 4.51835 39.6193 -10.3559 -7.38818 -7.14654
-86 4 50.5612 2.13754 37.5331 -9.75373 16.6535 26.894
-87 4 49.4557 3.43665 38.3668 -10.8276 -7.01925 -6.76558
-88 4 50.2008 2.17632 39.4156 -2.83245 -1.1989 -13.0752
-89 4 53.3224 3.52205 40.064 3.32837 5.49303 2.41605
-90 4 53.5736 2.86114 38.4382 5.5955 2.25759 -8.48168
-91 4 52.5769 1.98664 39.5815 -0.855844 10.0945 -0.110617
-92 1 50.4393 5.19673 35.6351 -19.7264 9.67141 42.9571
-93 2 49.1691 5.71413 35.1171 8.57247 21.8964 -7.76629
-94 2 48.0882 4.65728 35.3507 -19.9883 30.8425 14.9148
-95 3 48.2827 3.53875 34.9335 -4.48089 -38.0316 -8.70437
-96 4 50.7426 4.33028 35.1784 2.31221 -1.81777 -1.86606
-97 4 48.9711 6.6281 35.7521 -11.2206 -0.672417 -16.6265
-98 2 49.2032 6.03091 33.5236 -0.851856 65.2811 26.1578
-99 2 47.9587 6.87959 32.9935 21.6676 -24.5773 11.3759
-100 2 48.0434 7.32811 31.5002 51.7858 -12.5586 -5.19204
-101 2 48.2074 6.22405 30.3724 28.294 -23.2516 17.4346
-102 1 48.1983 6.77555 28.9911 -71.9632 -28.6889 -6.605
-103 4 49.3393 5.11986 33.0139 -2.20502 -45.3575 -27.512
-104 4 50.0955 6.63289 33.1892 -0.645528 -4.64769 17.8413
-105 4 47.8013 7.74388 33.6913 1.36166 0.224784 -7.99748
-106 4 47.0904 6.22572 33.1496 -13.2574 -0.904539 -3.87726
-107 4 49.004 7.98659 31.3992 -27.9616 -9.11626 3.58403
-108 4 47.1978 7.96127 31.27 -20.0009 14.5444 -5.73856
-109 4 47.5417 5.33248 30.4619 -18.467 18.3391 -3.45282
-110 4 49.1897 5.66674 30.5732 -8.59668 22.4275 -14.4147
-111 4 48.9982 7.27964 28.7313 27.9214 19.6218 -9.55881
-112 4 47.3685 7.40493 28.8518 27.8731 -11.8414 7.77703
-113 4 48.0065 6.08598 28.2169 17.275 11.5652 28.2934
-114 1 46.9206 5.03778 35.9702 10.3577 18.9682 5.15831
-115 2 45.6557 4.25932 36.0398 9.08885 -0.641191 -14.1305
-116 2 44.8836 4.39003 34.674 17.924 -7.95306 73.8288
-117 3 45.3111 5.13887 33.8455 4.25406 24.8458 -47.415
-118 4 46.9247 5.98842 36.4259 -8.42518 -21.6093 -9.66
-119 4 45.9322 3.16772 36.074 -4.07513 2.77881 8.35057
-120 2 44.7235 4.66099 37.2497 -7.79148 27.6424 25.8282
-121 3 44.4559 6.1146 37.2032 37.085 -18.356 15.5747
-122 2 45.2448 4.26963 38.7181 22.7861 29.0575 -8.8559
-123 4 43.727 4.13168 37.1283 17.3832 10.5512 -0.864114
-124 4 45.2761 6.59903 37.5183 -34.0557 -21.4787 -11.7364
-125 4 45.8733 4.97275 39.4014 -10.271 -7.81482 -36.7347
-126 4 45.822 3.36133 38.5799 14.1835 -15.9263 3.29814
-127 4 44.4672 3.97387 39.4102 -27.3329 -5.40347 3.37723
-128 1 43.7561 3.68722 34.6039 -10.1769 -38.5504 10.0379
-129 2 42.7898 3.65331 33.5354 16.9998 -6.12306 -24.86
-130 2 41.7694 4.78815 33.7404 2.26966 -0.410412 -51.1213
-131 3 41.2522 5.37284 32.7445 13.6537 -18.3748 18.9894
-132 4 43.5295 2.98811 35.3697 5.99608 22.1557 -16.865
-133 4 43.3523 3.94914 32.5036 -19.5402 -19.5629 37.0771
-134 2 42.0755 2.18627 33.4863 21.9074 34.2086 -29.4327
-135 2 42.9391 0.859767 33.721 -6.85443 30.257 35.6042
-136 2 42.2358 41.4668 33.4285 -9.81834 -3.65893 -31.5778
-137 2 44.2283 0.854864 32.9471 53.2312 13.9788 40.9195
-138 4 41.6117 2.20331 32.4686 -4.39523 -13.2201 2.61812
-139 4 41.2586 2.27352 34.2121 -10.6776 -10.6054 4.67488
-140 4 43.2056 0.83773 34.8124 -0.343624 1.56324 -2.51079
-141 4 42.8118 40.5237 33.3983 6.69029 -0.569008 16.3673
-142 4 41.9597 41.5484 32.3684 -17.7546 -2.75522 -9.07631
-143 4 41.3245 41.3357 34.0216 -8.62626 -3.98831 3.9624
-144 4 44.0827 0.853311 31.8896 -3.53557 -4.02089 -36.565
-145 4 44.8236 41.822 33.2847 -5.06735 25.2561 -15.1823
-146 4 44.8583 1.80877 33.1923 -14.5958 -31.7921 -4.90526
-147 1 41.5264 5.19611 34.9737 -24.8334 44.6246 6.63495
-148 2 40.6685 6.33721 35.2699 -7.96634 19.3021 -16.1623
-149 2 41.3876 7.74941 35.097 -11.5591 -21.8484 1.81155
-150 3 40.7047 8.75309 34.8417 -6.4948 4.14558 0.128999
-151 4 41.7654 4.68652 35.8013 13.1043 -20.8107 18.8359
-152 4 39.8731 6.44712 34.4383 10.8594 -11.0445 14.3032
-153 2 39.8592 6.12601 36.6093 -15.5564 -7.24317 -37.5678
-154 3 40.7443 5.88444 37.6633 23.6025 16.5055 19.3857
-155 2 38.9047 4.85477 36.5395 -12.0583 61.1722 12.675
-156 4 39.322 7.07341 36.7706 -11.99 4.52079 9.89046
-157 4 41.1265 6.74598 37.8781 -3.93551 -10.4676 -4.79928
-158 4 38.0585 4.98564 35.7954 18.0693 -6.53498 -0.435941
-159 4 38.3566 4.77654 37.5171 8.14363 -6.92414 -3.72239
-160 4 39.543 3.99696 36.3828 0.165947 -30.6128 -6.86199
-161 1 42.7342 7.80416 35.136 -13.9315 11.8694 11.7976
-162 2 43.5142 9.02936 34.9481 17.7181 -46.9691 35.2138
-163 2 44.5073 9.42999 36.0349 -55.8537 -50.7646 50.0035
-164 3 45.375 10.2125 35.7599 43.422 25.9365 -4.74067
-165 4 43.1984 6.94617 35.4338 19.599 0.647333 4.29925
-166 4 44.1406 8.86955 34.0842 9.16679 3.97336 -28.1373
-167 4 42.9197 9.91228 34.8204 -18.5221 19.1219 -12.9063
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-1785 6 23.8419 27.9652 11.5971 -29.0622 15.8949 5.8355
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-1788 6 14.4582 24.411 21.2251 -13.2323 27.0215 19.0701
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-1790 4 14.348 23.9323 22.0593 -1.27999 -3.95586 -5.82862
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-1801 4 36.5665 17.9094 24.9 -10.7703 -22.5287 9.19997
-1802 4 35.9135 16.5474 25.44 8.68204 5.15754 -2.43364
-1803 6 8.04468 41.8981 31.5366 26.4021 9.77217 -3.38911
-1804 4 8.66886 41.284 31.9946 -24.4733 15.0027 -13.0466
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-1808 4 31.9071 35.6664 18.3392 -5.09232 26.8034 6.09861
-1809 6 22.0993 41.0535 5.13739 10.0927 40.3608 -89.4928
-1810 4 22.1435 40.6782 5.94278 2.96748 -46.7441 88.004
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-1812 6 11.6188 5.17183 29.5438 -37.4391 -17.3681 45.4318
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-1830 6 17.6474 28.1849 1.96582 -3.95698 7.79984 2.09024
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-1841 4 32.8531 4.41036 26.697 -18.7333 -32.0278 -1.10411
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-1844 4 26.708 36.2069 15.7377 -4.77442 -21.1488 11.5765
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-1846 4 23.3626 3.00539 21.4748 -15.0613 6.75 14.6032
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-1851 6 20.2555 37.1856 16.5486 -24.9193 16.4856 21.7008
-1852 4 21.0596 37.4718 16.144 26.6499 6.5165 -11.4453
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-1855 4 18.7956 28.2639 23.4837 -20.5944 5.95667 14.8805
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-1857 6 33.6454 24.2344 25.2281 6.08515 -19.3492 9.67379
-1858 4 33.7229 23.2583 25.1621 -7.7165 13.5894 -11.682
-1859 4 33.9838 24.3464 26.1231 0.527101 9.69022 -3.14208
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-1866 6 14.3929 4.30304 27.7402 56.7365 -3.53996 19.7179
-1867 4 15.3546 4.44499 27.4586 -37.3153 -7.57895 7.00929
-1868 4 13.8272 4.37832 26.9899 -16.116 5.01688 -19.8092
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-1871 4 12.5545 24.9939 34.7684 5.09589 5.85633 19.2997
-1872 6 43.7315 33.1816 24.4051 17.2004 -9.02075 24.8986
-1873 4 44.3591 33.0681 25.1678 -20.1541 -6.26738 -17.3644
-1874 4 44.1096 33.9146 23.9227 -1.6352 8.32092 -8.69406
-1875 6 6.97009 30.4077 7.13769 23.121 1.43384 34.0809
-1876 4 6.71282 29.9591 7.9596 7.06976 3.62274 -2.26904
-1877 4 6.20421 30.2819 6.61977 -27.9511 -2.76807 -27.2062
-1878 6 44.437 39.4145 21.7835 -9.43682 11.6365 -18.5611
-1879 4 43.878 39.1032 21.0489 1.92512 -11.9494 17.5009
-1880 4 44.878 40.1639 21.3648 8.44417 -6.89071 6.17346
-1881 6 1.1648 16.4475 24.9778 -2.61131 5.39938 13.1681
-1882 4 1.07525 17.0286 24.1819 -7.88043 -13.0173 22.3573
-1883 4 0.434843 16.5677 25.6378 18.4556 1.9359 -28.7216
-1884 6 8.16988 33.8361 10.6637 16.6829 23.9256 47.7562
-1885 4 8.49559 33.5478 9.83195 -4.50358 -22.2449 -29.7436
-1886 4 7.35799 33.4028 10.9227 -18.4601 -13.1254 -8.86092
-1887 6 45.3716 15.8699 40.491 -6.36942 -3.03704 -2.15917
-1888 4 44.5133 15.7719 40.0601 4.63234 -6.98635 -0.416374
-1889 4 45.243 16.6248 41.0649 5.7116 1.92459 5.42472
-1890 6 38.7776 4.29245 15.9056 11.0795 0.30753 4.41463
-1891 4 39.6766 4.00679 16.0952 1.69097 -2.92337 -3.33067
-1892 4 38.5504 4.73291 16.7401 -7.14778 -2.92142 -9.36231
-1893 6 21.0846 9.20759 23.9691 5.60032 -0.18462 4.18544
-1894 4 20.9445 8.65571 23.1711 -3.69603 16.8592 7.46004
-1895 4 20.5672 10.0363 23.9442 1.93643 -14.5945 -11.3561
-1896 6 6.46938 36.1391 20.0069 4.0004 4.10087 4.13062
-1897 4 5.99357 35.3124 19.8297 -2.3473 7.0562 -2.30419
-1898 4 7.3052 35.893 20.4098 -0.600933 -5.92452 -3.30983
-1899 6 17.7588 23.4635 11.2444 16.528 -28.2646 53.7307
-1900 4 16.9432 23.8548 11.0264 -32.805 26.4079 -23.7501
-1901 4 17.621 23.3206 12.2167 9.32529 -0.814156 -28.2078
-1902 6 2.23938 39.2705 23.5372 32.4488 -19.3396 -21.3039
-1903 4 2.96143 39.1072 24.212 -19.8533 -4.03587 -26.9428
-1904 4 2.57592 39.0525 22.6024 -11.4643 11.6849 46.2914
-1905 6 21.7189 10.3135 3.08585 -2.90529 19.7604 61.578
-1906 4 21.843 10.1221 2.19424 -0.974385 -17.6276 -55.1642
-1907 4 20.7734 10.4085 3.28686 2.80557 -4.86174 -11.6796
-1908 6 13.3371 37.6485 26.8148 34.7445 -2.08205 -3.58175
-1909 4 12.7942 37.01 27.2655 -5.666 -15.7112 8.11946
-1910 4 14.1995 37.1812 26.5945 -31.1056 12.6209 6.4215
-1911 6 45.679 9.86525 8.82671 -1.22844 -5.97168 -0.0165319
-1912 4 45.3204 9.57969 7.98479 1.29945 7.51218 -9.52666
-1913 4 45.2548 9.27624 9.44517 -6.37871 -3.09075 9.62419
-1914 6 39.8117 32.343 29.5858 -3.04799 14.0722 -9.88422
-1915 4 39.6223 31.4471 29.2796 3.58631 -7.81261 7.71305
-1916 4 40.3439 32.3214 30.3816 0.770365 -10.1242 2.16071
-1917 6 39.1301 32.1592 8.96473 45.9624 -7.76569 -23.2306
-1918 4 39.6852 32.0596 8.1252 -31.4186 4.60772 35.1501
-1919 4 38.2007 32.2042 8.75798 -9.66602 0.778467 -8.76952
-1920 6 29.7501 11.3103 40.3404 42.6438 -12.6008 -10.1865
-1921 4 29.0692 10.6634 40.5326 -1.99158 -8.72077 -0.363163
-1922 4 30.6164 10.7842 40.3158 -34.6338 15.486 -0.0451708
-1923 6 24.8345 19.8801 29.8412 -7.59088 37.7695 16.0848
-1924 4 24.9026 19.0378 30.268 -1.65451 -21.4471 9.48031
-1925 4 24.5694 20.5293 30.547 8.64688 -23.6335 -15.2845
-1926 6 50.0799 29.4689 2.86832 11.3398 7.37373 -14.0975
-1927 4 50.7937 29.3382 3.51213 -5.95266 6.62042 -8.33887
-1928 4 50.5172 29.4209 1.98721 -16.9062 -3.16045 21.5768
-1929 6 26.3158 13.2487 37.9516 44.6834 6.62304 1.7852
-1930 4 27.2667 13.2121 37.7291 -19.4356 -10.4808 -19.3263
-1931 4 26.4654 13.336 38.8817 -25.2145 10.5198 25.1195
-1932 6 24.3285 13.817 16.1492 -2.87417 -29.0242 -9.8062
-1933 4 24.8278 14.0306 16.9324 2.95884 13.8503 11.1204
-1934 4 24.1796 14.5912 15.6032 1.91347 13.6823 2.96602
-1935 6 21.9624 25.0824 8.00452 15.4008 12.078 14.6814
-1936 4 22.598 25.7039 7.58094 -6.50256 -15.9793 3.04336
-1937 4 22.4506 24.6482 8.74092 -7.92214 9.81208 -17.5113
-1938 6 50.1646 25.295 29.0323 7.20414 -13.325 -13.2678
-1939 4 50.9752 25.188 28.522 -3.46618 -9.57224 -11.582
-1940 4 50.4808 25.9292 29.6536 -4.58067 20.151 23.6328
-1941 6 23.186 6.81871 7.63171 8.52809 43.4321 -4.70249
-1942 4 24.005 7.36604 7.81791 -26.2659 -19.6382 -4.15731
-1943 4 22.4749 7.49932 7.50679 12.9101 -23.886 0.0924589
-1944 6 6.93738 5.85096 20.8328 -1.25739 23.0019 -5.42089
-1945 4 7.49016 6.65136 20.6793 -8.05782 -22.0664 2.33926
-1946 4 6.43567 5.73489 20.0135 6.68134 -11.6114 -0.0369962
-1947 6 25.4027 39.7503 23.9523 -6.31967 32.2782 -31.5462
-1948 4 25.6215 38.8259 24.0292 3.86532 -10.8289 -5.32001
-1949 4 25.5293 40.0494 22.9984 1.78505 -20.5244 33.6821
-1950 6 10.8465 30.682 2.12076 -14.9417 -4.95607 29.3443
-1951 4 9.91334 30.8811 2.27771 3.65307 -4.25506 9.47201
-1952 4 11.0492 31.2188 1.38489 10.4343 12.2811 -36.8692
-1953 6 23.0846 40.5263 40.0577 -14.1833 12.856 -13.2149
-1954 4 23.7732 40.7716 39.4116 -4.4893 -4.99974 3.24897
-1955 4 22.2685 41.0049 39.7737 14.5189 -12.3092 -2.05606
-1956 6 29.2062 28.3669 37.5673 -46.9973 46.4688 -26.4511
-1957 4 28.2092 28.447 37.3765 47.4284 -5.55714 9.99444
-1958 4 29.3363 27.5265 37.9547 9.31284 -31.0764 15.334
-1959 6 1.86163 12.1711 18.0765 -5.91003 5.49035 -5.71632
-1960 4 2.55659 11.9166 18.6527 25.6221 -14.4574 8.12849
-1961 4 1.26079 12.5379 18.7153 -20.6967 6.08864 -3.03965
-1962 6 35.8475 14.1052 8.57203 -21.6385 -0.893463 -33.3774
-1963 4 35.1968 13.4152 8.63145 -9.00219 -13.9675 31.2536
-1964 4 35.5915 14.3843 7.67264 23.8052 12.2531 2.11843
-1965 6 9.47935 39.8135 37.5891 59.0759 6.31763 -30.1219
-1966 4 10.4266 39.6693 37.2666 -35.8633 -8.68454 26.4626
-1967 4 9.26489 40.5592 37.0217 -20.4655 -4.29881 5.22341
-1968 6 3.55142 30.3339 19.2713 -4.86381 -1.52132 15.3498
-1969 4 4.33638 30.9045 19.2209 2.57405 -7.87202 3.73908
-1970 4 3.61239 29.7873 20.0935 6.99099 14.0083 -17.3235
-1971 6 36.3358 32.3745 17.56 -88.747 -21.2483 -18.3477
-1972 4 37.1123 32.7301 17.855 71.5568 29.0637 22.2427
-1973 4 36.4955 31.7908 16.8209 7.92507 -6.87638 -5.35096
-1974 6 22.0663 24.5107 41.4102 10.2987 16.3962 12.7497
-1975 4 21.8202 25.2352 0.099599 7.35269 -2.74787 -1.24985
-1976 4 21.4331 24.5495 40.7007 -15.7672 -0.145359 -12.6123
-1977 6 45.7559 15.6146 11.6534 9.54961 -0.52573 -11.8143
-1978 4 46.6616 15.9476 11.7359 -2.85604 3.39399 3.95489
-1979 4 45.8337 14.6574 11.6049 5.18085 -12.4794 -2.56515
-1980 6 22.3677 20.3608 16.0248 -8.43349 0.762232 -3.33301
-1981 4 21.8453 20.4382 16.8206 -16.1556 -9.64869 10.2413
-1982 4 23.0114 21.0388 16.1556 20.3116 20.3082 3.24798
-1983 6 25.8272 25.7408 18.9039 -4.38174 23.1082 -8.64826
-1984 4 25.2526 26.4897 18.6396 10.1677 -11.9346 2.39614
-1985 4 25.327 25.3554 19.6213 -1.60311 -10.6753 3.35926
-1986 6 35.3217 34.2027 33.2895 -15.2368 -41.9721 4.95923
-1987 4 35.4982 35.1152 33.2737 3.10328 43.0158 -1.14622
-1988 4 34.4946 34.1251 33.8 0.780353 -3.85018 -10.6306
-1989 6 39.2773 17.1161 17.3873 -13.1248 -32.2738 -8.05101
-1990 4 39.9918 17.6798 17.5739 28.094 23.6652 8.23643
-1991 4 38.688 17.6273 16.829 -11.1713 3.07886 5.75329
-1992 6 0.390078 14.9382 21.7871 11.1367 4.76555 -0.935352
-1993 4 54.4387 14.8735 21.5807 -4.47162 2.48431 -1.07762
-1994 4 0.539841 14.2564 22.4568 -0.558284 -6.24417 -4.29591
-1995 6 15.9777 23.2264 17.7728 8.65625 13.1041 -6.34263
-1996 4 15.4566 22.9884 16.9791 5.52796 1.00784 5.82867
-1997 4 16.2806 24.159 17.6616 -10.6082 -13.1932 5.11686
-1998 6 5.23931 11.1231 17.5575 35.8701 -10.5445 17.9772
-1999 4 4.9182 10.2425 17.6538 -30.0926 -10.858 -8.95801
-2000 4 6.0864 10.9521 18.0214 -7.64643 27.0942 -5.06777
-2001 6 9.32885 36.7248 13.2722 18.9931 -22.2768 -8.23823
-2002 4 9.60165 35.7781 13.2295 -3.69965 14.6724 -0.704445
-2003 4 9.76236 37.1699 12.5317 -7.58045 -2.70049 0.515103
-2004 6 25.4778 33.5648 0.584885 -10.5355 67.2754 -12.4068
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-9559 4 0.031346 10.3136 21.4752 22.4259 7.4169 21.1377
-9560 4 0.614162 9.62536 22.7539 0.837437 23.266 -16.3015
-9561 6 33.4753 17.3986 33.5966 50.0322 34.9653 -25.691
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-9566 4 22.1476 18.14 20.6003 -16.6978 33.0759 6.74927
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-9570 6 12.0358 14.9766 17.6999 -26.21 -7.2152 -26.0517
-9571 4 11.2991 14.5498 17.1995 11.2858 13.8526 14.1879
-9572 4 12.4764 14.2447 18.105 9.10187 -13.3837 13.9354
-9573 6 23.0147 11.4211 40.7142 -19.9953 11.3897 74.5259
-9574 4 22.9359 12.2968 41.1901 4.60696 -23.5555 -21.1396
-9575 4 23.3157 11.5565 39.857 19.7433 14.0142 -51.5111
-9576 6 21.0056 28.3023 24.5803 -69.1041 85.2373 -40.9106
-9577 4 20.265 28.1264 25.1705 5.37048 -3.26467 3.49678
-9578 4 21.6928 27.7549 24.7451 59.1792 -66.0576 27.8401
-9579 6 19.39 13.7159 31.9239 29.4118 -13.0288 15.1298
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-9584 4 22.4885 2.58061 24.905 3.18231 -12.543 15.1704
-9585 6 11.3458 29.9955 18.8336 12.03 22.8495 18.6886
-9586 4 10.5716 30.5896 18.8018 6.29595 -15.7791 -4.99952
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-9590 4 15.5993 22.7606 8.33857 -60.0645 -13.0658 0.526795
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-9595 4 27.536 26.3032 27.53 -22.6173 33.7003 2.08289
-9596 4 28.9082 25.7508 27.3241 10.2254 5.98924 0.98151
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-9611 4 12.9222 1.7892 25.0724 13.055 -19.4335 33.1456
-9612 6 27.8476 37.1183 33.3015 17.2618 -5.56645 -20.6455
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-9615 6 18.6736 12.3707 6.31908 6.91225 -31.4632 27.4828
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-9619 4 10.6991 28.9855 25.5395 2.35147 16.2142 -6.30056
-9620 4 9.48939 28.598 24.7147 15.6456 22.7499 -9.47694
-9621 6 7.25796 3.28933 16.2737 -3.06701 21.6066 -7.53298
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-9624 6 32.1965 37.5589 1.11244 17.7564 -13.393 -49.4834
-9625 4 31.8113 36.9118 1.6863 -14.8068 -2.94474 23.9511
-9626 4 32.3136 38.4192 1.49585 -8.3749 16.0852 25.1081
-9627 6 10.4319 10.1504 6.4166 -7.63199 8.14139 10.6713
-9628 4 9.50403 10.3698 6.52583 -9.38347 6.87647 -8.77798
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-9630 6 16.1813 23.2506 37.3799 25.1097 11.6639 -4.85114
-9631 4 16.5396 23.4181 38.2693 -7.5274 5.30939 -3.10176
-9632 4 16.7237 23.8262 36.781 -18.6662 -9.83464 11.0165
-9633 6 24.0859 14.3313 36.5421 -9.86516 7.30801 -0.382215
-9634 4 25.0278 14.1902 36.5644 12.4097 -8.07045 3.76472
-9635 4 23.7255 13.9571 37.3615 2.98939 6.5027 1.55174
-9636 6 27.4763 18.5532 28.7891 -13.5271 -4.91773 7.22809
-9637 4 27.279 18.1935 29.6763 -0.617381 3.48163 -16.8994
-9638 4 26.6639 18.4733 28.2428 3.34183 3.33207 10.806
-9639 6 51.5601 10.4909 1.56577 -57.9967 -14.5533 -18.7957
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-9641 4 52.233 10.462 2.20044 35.6887 -2.31897 35.1783
-9642 6 31.1159 39.6224 27.5035 10.1927 26.9633 6.19817
-9643 4 30.6636 39.3812 28.2975 -12.6206 -22.2416 8.82104
-9644 4 31.2642 40.5609 27.7597 6.49383 -23.2522 -24.0775
-9645 6 6.91312 35.9708 14.3252 -31.0555 -15.8542 22.3873
-9646 4 7.60399 36.2341 13.7609 26.7748 16.1612 -20.4248
-9647 4 7.14109 35.0698 14.5861 -2.88708 -0.858877 1.78829
-9648 6 45.5543 7.568 29.1737 -25.5302 -4.16762 -2.13202
-9649 4 44.8976 7.53234 28.4293 19.2773 0.699039 20.3251
-9650 4 45.0852 7.16669 29.9393 6.23602 2.26061 -10.7804
-9651 6 31.3622 20.562 31.6184 9.65463 4.63597 0.319717
-9652 4 31.8498 21.4034 31.7895 1.14978 -23.5084 -11.6884
-9653 4 31.8627 19.9392 31.0494 0.180852 16.2895 10.8054
-9654 6 43.0328 31.1512 10.3804 -22.1718 15.2565 33.5805
-9655 4 42.075 30.8844 10.4741 26.7443 4.92622 -3.29861
-9656 4 43.2631 31.5811 11.2548 -4.68507 -19.1463 -31.4268
-9657 6 50.935 25.5526 12.6381 -53.0362 -11.2381 37.5759
-9658 4 50.8444 26.3707 12.1889 6.26198 32.0523 -21.5557
-9659 4 51.7606 25.1556 12.4927 46.8244 -9.35474 -8.90879
-9660 6 29.329 2.97736 3.64421 22.5456 -43.1143 -6.52899
-9661 4 29.5843 3.84773 3.82541 15.3974 46.6652 11.4603
-9662 4 28.3975 3.01514 3.57252 -35.3193 1.84796 -10.7817
-9663 6 53.9306 32.0952 20.3602 -26.044 3.42844 6.98601
-9664 4 54.8587 32.2554 20.2589 13.6369 -3.90514 -8.57062
-9665 4 53.586 31.7345 19.5218 3.48091 2.50952 8.05406
-9666 6 41.7156 29.5544 6.48768 19.5894 27.0766 -19.1548
-9667 4 40.8143 29.536 6.19581 -21.1406 0.0261655 0.681639
-9668 4 42.121 30.2839 5.93213 -7.9284 -21.0777 21.5612
-9669 6 37.8354 24.5725 39.3073 -0.786614 -2.83003 -8.48557
-9670 4 37.3057 24.1981 38.5867 -0.305281 2.91934 11.1175
-9671 4 37.4479 24.2715 40.1417 -1.64355 1.86967 -5.36783
-9672 6 46.558 27.5785 23.289 -39.9634 -64.6481 11.0379
-9673 4 46.4646 27.3918 24.2576 6.74558 16.0433 -18.2165
-9674 4 45.9199 26.8188 22.9475 37.5572 46.869 6.09964
-9675 6 9.22773 27.2022 8.33468 -36.26 12.7871 28.7267
-9676 4 8.91275 27.6129 9.1801 5.62558 -9.89589 -23.2096
-9677 4 10.1414 27.0456 8.46037 35.2783 -3.07459 2.5747
-9678 6 36.0491 34.1608 13.9867 7.26402 -14.0442 8.68546
-9679 4 35.9913 33.1738 14.0461 -7.39622 22.1346 -4.41017
-9680 4 36.7548 34.3393 13.3524 -0.0889916 -4.95725 -2.25698
-9681 6 51.6742 14.4867 12.321 25.1613 25.5512 -24.4042
-9682 4 52.0989 14.4284 11.4335 -6.19684 -3.38259 22.4379
-9683 4 51.9807 15.3554 12.6493 -12.3863 -19.4348 1.31199
-9684 6 15.2583 19.6409 32.4144 29.0083 -20.2623 -33.8133
-9685 4 15.2558 19.2688 31.4922 3.04968 7.12699 22.6875
-9686 4 14.3622 19.8256 32.5802 -41.1763 4.86179 8.56209
-9687 6 27.6812 24.6569 38.3606 -19.0318 -31.8029 -32.3422
-9688 4 27.9736 25.1472 39.0974 14.6808 26.4307 29.745
-9689 4 28.3717 24.6185 37.6939 9.13491 6.22605 4.36089
-9690 6 37.5205 9.26898 13.6241 11.458 -4.07639 -2.41324
-9691 4 37.986 8.73412 14.2818 -4.17908 -1.66932 4.91722
-9692 4 37.422 10.1332 14.0472 -5.80925 -1.58022 -1.38856
-9693 6 20.8962 33.2419 26.2614 5.37543 12.855 -2.41316
-9694 4 21.3204 33.4412 27.1125 -5.30181 -3.15861 -4.46659
-9695 4 20.9369 32.3076 26.1263 8.87353 -20.0108 1.20924
-9696 6 6.59104 13.9455 35.2329 -26.8274 -4.60486 4.58094
-9697 4 6.38745 12.9897 35.2457 11.7642 5.99643 -3.17645
-9698 4 7.53507 14.0926 35.2395 12.5421 -8.77428 2.26249
-9699 6 10.0726 7.48467 6.8792 2.12641 6.95589 -11.9404
-9700 4 9.21804 7.15917 6.5645 -4.80657 -1.75614 5.47812
-9701 4 10.1222 8.42177 6.5916 5.16955 -15.159 7.51812
-9702 6 31.1977 5.95154 11.4339 24.7603 28.3677 15.6689
-9703 4 31.4296 6.16733 12.4018 -4.97657 -8.97631 -41.3224
-9704 4 31.9131 6.32779 10.8565 -11.9651 -11.6794 24.5691
-9705 6 12.1328 3.85103 35.2933 -10.0815 -12.0493 27.5499
-9706 4 12.7851 4.21657 34.7189 20.4312 8.87509 -12.0205
-9707 4 12.5123 3.89786 36.1903 -2.36263 6.36147 -16.6701
-9708 6 5.35168 6.07805 27.6549 3.96089 -18.0524 46.6648
-9709 4 5.01336 6.85569 28.0965 2.16186 8.49085 15.9688
-9710 4 5.1377 6.25223 26.7855 -7.5711 11.2001 -66.4514
-9711 6 13.1382 33.574 1.68419 20.6109 34.6607 2.95503
-9712 4 12.5953 33.0967 1.0817 -13.6453 -8.09858 -18.4215
-9713 4 13.3822 34.4502 1.26439 -11.0211 -27.5174 16.1165
-9714 6 44.6427 10.3996 29.0359 8.91116 23.4714 -13.18
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-9716 4 44.1618 10.7755 28.2587 -0.00111917 -13.6507 16.636
-9717 6 9.15295 24.5944 6.37753 4.35763 15.0755 22.3214
-9718 4 8.87327 24.2546 5.53613 0.42871 5.14079 -20.2862
-9719 4 9.64462 25.4438 6.24707 -3.48643 -17.4971 -5.55606
-9720 6 52.5676 27.2719 21.6547 -2.39965 -30.061 -11.5856
-9721 4 52.5233 26.307 21.7841 0.332471 11.3908 13.792
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-9723 6 7.3066 16.9604 33.5537 -1.04195 2.49046 -7.43677
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-9725 4 6.38938 16.6816 33.595 -7.62852 -0.129201 -7.36731
-9726 6 43.922 25.2186 7.97522 -0.776236 -10.551 19.3716
-9727 4 43.2647 24.8119 8.58447 10.2741 2.86697 -16.6436
-9728 4 43.4353 25.9147 7.53069 -5.46224 6.25576 -5.43654
-9729 6 2.0869 27.1165 13.6049 -6.62274 17.6596 -9.16822
-9730 4 2.19606 26.2295 13.9488 0.235583 -10.4047 3.43352
-9731 4 2.56841 27.1544 12.7597 2.10867 -4.70259 8.20201
-9732 6 37.3318 18.2771 2.1863 -11.4974 3.81579 3.71073
-9733 4 37.5653 17.6745 1.47223 -1.7687 -9.97531 1.83125
-9734 4 36.746 18.9091 1.7765 -5.93566 5.03593 -3.95155
-9735 6 24.9999 10.057 0.434977 -12.0635 -2.74649 0.799886
-9736 4 24.3308 10.4048 41.7106 3.78591 -9.33137 12.164
-9737 4 24.5954 9.37599 1.02184 5.69483 17.6459 -16.041
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-9737
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 5.4990000000000002e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 9.97007 5.59928 0.0158605 6.82717 25.1566 0.173859
-2 2 9.62356 5.56404 40.5109 2.42388 15.8202 -17.9785
-3 2 8.17494 6.05177 40.4142 55.7411 37.9916 -4.02595
-4 3 7.24177 5.30408 40.552 -31.6102 -16.3698 1.50252
-5 4 9.18703 5.26911 0.576869 6.09491 -0.0281501 2.37507
-6 4 10.258 6.55078 0.333037 -13.6694 -25.1619 -9.93433
-7 4 10.7495 5.00053 0.227298 4.73684 -5.2578 1.97242
-8 4 10.3453 6.24708 39.9044 -16.4644 -11.4072 20.4818
-9 2 9.76873 4.13927 39.9675 -11.4588 -40.6165 34.779
-10 2 9.50273 3.78744 38.4932 15.666 28.6261 8.68394
-11 5 10.1133 2.12508 38.0108 0.295651 13.5297 3.11239
-12 2 9.21855 1.10832 39.2168 14.7368 7.58368 -1.20954
-13 4 9.08721 3.4839 40.6484 10.5431 15.7462 -21.5186
-14 4 10.7894 3.80905 40.2705 3.27862 -1.66199 -9.78219
-15 4 9.96352 4.6291 37.9056 6.4614 -19.967 -0.497951
-16 4 8.45197 3.92389 38.2658 -20.9649 -8.28542 -1.62155
-17 4 9.45855 1.42591 40.2577 0.123087 -4.74543 -3.47868
-18 4 9.48787 0.0601841 39.0477 5.23249 -11.9374 1.58081
-19 4 8.1518 1.18086 39.043 -21.148 5.31153 -2.14239
-20 1 8.09229 7.41048 40.3029 -14.2332 10.7223 -5.89196
-21 2 6.79937 8.10304 40.1889 5.24089 -19.8495 27.4218
-22 2 6.18195 7.49232 38.9365 0.114954 6.75236 -38.7125
-23 3 6.7427 7.67352 37.8124 -12.8129 -5.94191 21.2876
-24 4 8.91546 8.03754 40.1502 -4.33809 -15.705 2.93584
-25 4 6.18636 7.83053 41.1247 8.71228 4.86543 -21.2479
-26 2 7.05427 9.64124 40.1755 -39.1485 4.05492 14.7867
-27 2 5.78354 10.5475 40.1236 1.30256 17.7056 10.1762
-28 2 4.88546 10.5193 38.8862 -3.79578 -25.0164 33.8013
-29 3 5.09523 11.2746 37.9701 4.75276 20.2207 -26.2166
-30 1 3.8145 9.69296 38.9578 -10.6259 3.8922 -22.0733
-31 4 7.59986 9.93872 39.279 22.1314 0.316188 -7.87442
-32 4 7.59095 9.90263 41.1476 2.09094 2.02455 -19.3111
-33 4 6.10317 11.6308 40.2015 3.5236 -15.0099 -9.27626
-34 4 5.16114 10.4864 41.0336 -3.30627 -13.4665 3.57605
-35 4 3.54863 9.07856 39.7488 8.69916 3.95403 -0.745788
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-1871 4 12.4637 24.9943 34.8985 11.1514 12.2923 -1.08233
-1872 6 43.7301 33.1781 24.4042 -1.93578 -20.5981 16.0744
-1873 4 44.3223 32.959 25.1725 -10.0543 8.3706 -19.7015
-1874 4 44.0713 33.9344 23.9169 6.22405 5.02536 3.22562
-1875 6 6.9686 30.4099 7.14637 29.0056 7.39031 21.9321
-1876 4 6.75777 29.9621 7.98042 -5.17066 0.417247 -5.37485
-1877 4 6.23168 30.2842 6.57126 -23.4728 -6.8193 -11.7975
-1878 6 44.4308 39.4237 21.7855 -4.33275 0.914597 7.54549
-1879 4 43.8654 38.932 21.1541 10.179 9.64354 2.62582
-1880 4 45.001 40.0603 21.3196 -6.51882 -12.4268 -7.79327
-1881 6 1.18424 16.4398 24.9903 -32.4903 25.5998 2.59769
-1882 4 0.976951 16.9992 24.2076 17.4753 -17.2203 8.72915
-1883 4 0.385168 16.6115 25.5394 23.4019 -14.126 -4.16352
-1884 6 8.17355 33.8284 10.6836 -2.7688 -6.92624 14.1509
-1885 4 8.34263 33.4451 9.83813 20.7133 -1.8248 -25.0865
-1886 4 7.32622 33.4212 10.8229 -22.0824 -0.650197 20.9959
-1887 6 45.3734 15.866 40.492 8.57481 -12.1553 -4.93844
-1888 4 44.519 15.6937 40.0698 -0.240559 4.546 7.41406
-1889 4 45.2892 16.6061 41.0987 -5.95018 0.957053 0.609678
-1890 6 38.79 4.28815 15.8976 0.37918 -2.10791 -10.8791
-1891 4 39.6838 3.98516 16.099 -1.14178 2.00828 6.51653
-1892 4 38.4576 4.71748 16.7012 5.69678 -4.45181 -3.36891
-1893 6 21.0946 9.20757 23.9781 -15.5567 7.8487 -28.256
-1894 4 20.9171 8.74785 23.1381 12.0597 -4.77706 12.6228
-1895 4 20.522 9.98378 23.8483 8.03519 -2.74416 16.612
-1896 6 6.47513 36.1489 20.0112 1.62078 -0.443995 1.26518
-1897 4 5.91587 35.3892 19.7749 1.1588 6.62155 -0.72477
-1898 4 7.29927 35.7814 20.3561 -3.99682 -1.77997 -1.59627
-1899 6 17.7466 23.4563 11.2529 28.5847 -29.2717 26.027
-1900 4 17.0283 23.9723 10.9251 -27.3158 17.875 -1.49359
-1901 4 17.6201 23.2782 12.2162 -8.22502 9.28058 -23.7318
-1902 6 2.23619 39.2644 23.5388 49.8561 -28.1857 -22.6679
-1903 4 2.97831 38.9599 24.1359 -27.9038 8.524 -11.8523
-1904 4 2.61824 39.0932 22.6246 -22.7997 11.7085 33.9524
-1905 6 21.7216 10.3211 3.08421 -18.2449 14.4951 30.0936
-1906 4 21.8041 10.0076 2.215 15.0715 -18.3252 -42.7176
-1907 4 20.7597 10.3501 3.18369 2.1836 1.89441 6.77029
-1908 6 13.3346 37.6456 26.8309 31.2085 -13.7023 -2.95714
-1909 4 12.8405 36.9633 27.2803 -9.16641 -7.21061 8.74396
-1910 4 14.167 37.1703 26.5501 -23.1686 18.0804 4.61389
-1911 6 45.6739 9.85296 8.82966 10.4005 6.57186 1.33947
-1912 4 45.3411 9.70411 7.93855 -5.0879 -2.60549 -0.62074
-1913 4 45.1871 9.30295 9.44221 -8.90854 -6.98805 -1.17873
-1914 6 39.813 32.3454 29.581 6.89703 -12.1014 5.95535
-1915 4 39.6485 31.4219 29.3549 -7.08038 -1.01192 -10.7476
-1916 4 40.3223 32.2375 30.3827 0.600223 8.34958 5.32896
-1917 6 39.1399 32.1558 8.97291 22.8595 -6.45003 -40.3239
-1918 4 39.6086 32.0592 8.09926 -10.5081 2.64219 35.3633
-1919 4 38.2198 32.2158 8.71089 -7.955 1.72328 8.07951
-1920 6 29.7568 11.3071 40.3305 36.1908 -28.2332 -10.1569
-1921 4 29.0987 10.6276 40.5022 -6.8613 -0.261357 1.73371
-1922 4 30.5966 10.7518 40.2867 -25.0211 23.0598 -1.19829
-1923 6 24.8367 19.8778 29.8512 -3.76004 22.8831 22.3698
-1924 4 24.8428 19.0032 30.2276 -1.20959 -17.1847 2.11456
-1925 4 24.5914 20.4528 30.618 6.24059 -13.3215 -18.0816
-1926 6 50.0702 29.4819 2.87168 7.70946 6.50978 -10.1722
-1927 4 50.8345 29.4231 3.46787 -5.92296 0.441099 -8.02421
-1928 4 50.4135 29.3271 1.96617 -11.3825 0.248157 19.2026
-1929 6 26.3309 13.2577 37.9673 -13.8105 -3.9786 -34.6653
-1930 4 27.2227 13.0528 37.6163 -4.21147 3.58808 27.148
-1931 4 26.2568 13.475 38.8976 18.37 3.27206 13.6317
-1932 6 24.3356 13.8068 16.1475 3.59325 -0.347239 -0.208698
-1933 4 24.7367 14.1162 16.9522 4.68271 -6.41054 14.6744
-1934 4 24.1923 14.631 15.6832 -6.43367 3.48529 -13.6665
-1935 6 21.9593 25.0956 8.01078 27.9223 3.76027 7.52529
-1936 4 22.6404 25.6041 7.51239 -14.7718 -5.75747 5.32796
-1937 4 22.4795 24.6555 8.71494 -11.0917 7.59151 -10.9937
-1938 6 50.1732 25.2931 29.034 -22.8769 -27.0861 -14.4889
-1939 4 50.9231 25.1249 28.4453 9.52927 7.92169 5.9345
-1940 4 50.3853 25.9631 29.6741 16.3661 14.9722 8.20298
-1941 6 23.1854 6.82331 7.6223 5.22953 23.7057 -4.54178
-1942 4 23.9785 7.3899 7.84298 -26.8007 -12.7469 -6.01791
-1943 4 22.4118 7.42329 7.468 18.2581 -13.076 4.30509
-1944 6 6.92213 5.8571 20.8332 2.72627 6.95854 -11.5419
-1945 4 7.54915 6.58218 20.6217 -11.8273 -13.0803 1.39721
-1946 4 6.56012 5.53917 19.9848 5.57208 -2.46181 7.62025
-1947 6 25.395 39.7583 23.949 6.36773 8.3837 -46.9746
-1948 4 25.6324 38.8356 24.0083 0.522678 -6.92882 12.1803
-1949 4 25.626 39.9451 22.9935 -8.38215 2.07882 31.2615
-1950 6 10.8464 30.695 2.12273 2.92699 -11.4721 29.0623
-1951 4 9.93667 30.8598 2.41274 2.41412 3.42254 -4.79395
-1952 4 11.0072 31.0743 1.26994 -5.60296 10.8359 -22.248
-1953 6 23.0784 40.5299 40.0517 -12.8303 7.3127 -19.6888
-1954 4 23.7801 40.7079 39.3995 -2.98216 -3.06267 5.67195
-1955 4 22.2752 40.9489 39.6621 13.0026 -6.04267 8.58422
-1956 6 29.2116 28.3822 37.564 -38.7174 33.0362 -17.1388
-1957 4 28.2182 28.3913 37.3962 39.4392 -4.09178 7.25715
-1958 4 29.4217 27.5495 37.9564 8.20519 -19.4736 9.10227
-1959 6 1.867 12.1738 18.0852 -6.50713 5.08339 -35.4355
-1960 4 2.57398 11.838 18.6163 6.10024 -5.16113 22.8519
-1961 4 1.13063 12.5086 18.5994 -2.48645 -2.83143 13.3981
-1962 6 35.8305 14.0949 8.56039 26.0881 18.3061 13.156
-1963 4 35.1714 13.4739 8.88749 -16.8661 -4.96187 -13.4504
-1964 4 35.7684 14.4109 7.636 -16.9096 -16.2229 2.78164
-1965 6 9.49198 39.8165 37.5846 25.5398 -19.6342 8.10058
-1966 4 10.4488 39.5668 37.3792 -35.3087 19.1509 -1.98674
-1967 4 9.11285 40.4907 37.0027 15.1686 -3.88151 -5.41116
-1968 6 3.54864 30.3444 19.2746 19.2588 -4.84534 25.5649
-1969 4 4.39288 30.8221 19.2218 -5.35887 2.33403 -8.35831
-1970 4 3.69938 29.8 20.0823 -8.98886 6.07327 -15.723
-1971 6 36.3172 32.3761 17.5568 -52.716 -14.5505 -10.7859
-1972 4 37.1181 32.7413 17.8285 45.3049 23.5946 19.1732
-1973 4 36.5447 31.7674 16.8589 0.0557097 -8.91784 -8.34906
-1974 6 22.0674 24.5243 41.4066 13.5104 10.4808 14.5301
-1975 4 21.9193 25.2614 0.114872 1.55544 -1.48024 -5.36737
-1976 4 21.3782 24.5469 40.7428 -11.5581 2.78113 -8.36201
-1977 6 45.7659 15.6016 11.6394 9.02046 4.78635 -7.96304
-1978 4 46.6299 16.0103 11.8091 -2.50167 -1.58301 0.968075
-1979 4 45.9087 14.6499 11.5698 3.7439 -8.72722 -0.994242
-1980 6 22.3679 20.3809 16.0361 -10.6504 -17.4294 -19.3744
-1981 4 21.763 20.3139 16.7773 -4.42579 5.53693 13.3566
-1982 4 23.0073 21.0579 16.2253 11.6801 17.1208 13.2616
-1983 6 25.8325 25.7487 18.9031 6.26908 13.5994 -10.9759
-1984 4 25.2398 26.4837 18.648 3.49723 -12.6326 6.8661
-1985 4 25.3435 25.2434 19.5576 -3.6765 -3.23145 -0.768961
-1986 6 35.3178 34.202 33.2905 -17.6504 -29.1706 1.13026
-1987 4 35.3983 35.1402 33.2641 1.24044 29.706 -1.15043
-1988 4 34.4344 34.0427 33.6774 7.05439 -0.467604 -1.03347
-1989 6 39.2901 17.1075 17.3833 -11.3112 -26.2042 -1.68945
-1990 4 39.9794 17.7123 17.5836 17.425 19.0869 4.79839
-1991 4 38.575 17.6263 16.9966 -1.50153 2.1098 -0.940241
-1992 6 0.398412 14.9432 21.7856 9.03058 1.70326 -1.90296
-1993 4 54.4474 14.9193 21.5731 -3.898 -0.019948 -1.7993
-1994 4 0.528431 14.174 22.3634 -0.170355 0.861544 -0.399335
-1995 6 15.987 23.2263 17.7743 4.36624 14.6934 -7.14303
-1996 4 15.4857 22.9799 16.9684 3.82047 1.22984 7.38673
-1997 4 16.1722 24.1939 17.7179 -4.44652 -15.4901 1.96988
-1998 6 5.24865 11.1141 17.5618 6.95422 37.8037 -9.42255
-1999 4 4.73778 10.3127 17.5906 4.69561 -15.2682 10.3552
-2000 4 6.07662 11.1201 18.0866 -14.6292 -19.4463 0.240297
-2001 6 9.34435 36.7122 13.2675 14.3848 -20.4853 -8.45434
-2002 4 9.62142 35.7704 13.1913 -3.31983 12.7393 -0.467066
-2003 4 9.65952 37.1602 12.4706 -4.49166 -2.86228 3.29419
-2004 6 25.4918 33.5767 0.585194 -13.2513 47.819 -13.0434
-2005 4 25.5067 34.5261 0.924259 2.87868 -31.0124 -5.96193
-2006 4 25.9276 33.0244 1.21144 10.5779 -12.847 23.4116
-2007 6 17.3034 24.3894 31.3332 -3.83374 11.0726 -5.16798
-2008 4 17.6693 25.1812 30.9068 -1.9735 -3.85303 -0.254684
-2009 4 16.6127 24.6926 31.9382 -2.66612 -1.73239 2.61398
-2010 6 50.552 32.7161 27.7939 3.69414 -2.86079 -12.6149
-2011 4 50.6897 33.0491 28.6758 -0.144502 8.45372 13.0825
-2012 4 49.6264 32.8868 27.6344 -12.0524 -1.73095 -4.05681
-2013 6 2.253 37.2274 16.11 8.45807 0.136394 4.49883
-2014 4 3.21927 37.2459 16.107 -3.10104 -5.97474 -11.5471
-2015 4 2.06307 37.5747 16.9848 -8.61924 1.9026 3.91491
-2016 6 25.7683 33.176 8.40354 -18.9203 -11.3347 4.07551
-2017 4 24.8717 33.1921 8.8134 13.9609 -2.48357 -8.81655
-2018 4 25.7602 32.4226 7.7918 -3.67744 3.53954 1.65329
-2019 6 24.768 7.83219 25.4219 17.632 21.1734 16.2998
-2020 4 25.4945 8.36147 25.0103 -20.1597 -14.0103 5.71998
-2021 4 24.2535 7.44908 24.728 -12.2137 -5.73332 -20.4071
-2022 6 44.006 27.3325 21.546 30.1554 -7.9652 -11.3918
-2023 4 43.2457 27.8583 21.7575 -19.7371 1.57643 -2.46296
-2024 4 43.7964 26.4976 21.0884 -11.5694 12.3441 5.98804
-2025 6 20.8391 32.0716 6.72617 12.9902 -8.35788 -26.5741
-2026 4 21.6065 31.456 6.61879 -16.2643 13.1482 10.0653
-2027 4 20.6646 32.3142 7.64123 9.40483 -3.67012 8.54308
-2028 6 0.615177 26.1024 3.99379 -2.52029 5.686 8.70358
-2029 4 0.872898 25.4419 3.3518 0.34785 -8.86692 -8.8337
-2030 4 1.24928 25.9906 4.70547 -1.00806 2.16518 1.82635
-2031 6 23.6932 0.22266 22.8575 19.6208 -9.09848 8.51526
-2032 4 23.2991 1.09802 22.9795 5.26519 -2.66393 -0.960482
-2033 4 24.6108 0.216177 23.2468 -26.6208 7.90328 -9.41734
-2034 6 35.6316 26.9489 6.47476 -11.9227 4.67096 -7.07616
-2035 4 36.2784 26.7656 7.18499 -0.847143 10.2035 -9.59556
-2036 4 35.6247 27.8854 6.12936 11.6979 -23.4314 22.5499
-2037 6 50.1669 7.09081 18.6924 -7.14542 -1.6973 -3.47771
-2038 4 50.8011 7.27946 17.9805 -1.08143 -0.293524 0.841141
-2039 4 49.7425 7.94753 18.8476 4.63932 0.367722 -3.05405
-2040 6 12.4741 14.8288 12.1922 -8.10271 -9.61402 10.4649
-2041 4 11.6958 14.4794 12.6802 13.1948 7.08912 -7.97814
-2042 4 12.1183 15.3251 11.4609 -4.91784 2.70917 -6.99785
-2043 6 52.4614 22.3688 36.3388 -11.0199 -17.3524 -23.0567
-2044 4 51.6251 21.9183 36.1306 -2.17212 11.6706 13.3338
-2045 4 52.9952 21.963 35.6316 8.38603 12.1418 11.4133
-2046 6 41.778 11.4842 39.1192 -2.94788 -8.5466 -71.3066
-2047 4 42.0712 11.6935 39.9642 18.9262 14.1801 48.2999
-2048 4 42.4688 11.7778 38.472 -13.5225 -5.5757 18.7019
-2049 6 13.7869 22.5139 39.1025 -32.0544 -7.10206 -10.9841
-2050 4 12.8164 22.2898 39.2995 40.1723 6.0649 -15.4789
-2051 4 14.0276 22.2847 38.1645 -11.932 2.241 24.8997
-2052 6 28.7471 19.519 21.8427 26.201 -31.4587 -3.42241
-2053 4 29.5077 18.8642 21.7553 -27.3151 19.4313 7.21597
-2054 4 28.709 19.939 20.977 -1.33904 3.86677 -3.41873
-2055 6 8.35104 21.6464 36.3873 -9.70021 11.1463 1.78198
-2056 4 8.59231 22.5715 36.3877 5.92817 6.74417 -5.91108
-2057 4 7.6521 21.6323 37.0621 1.10663 -7.27579 -5.05072
-2058 6 39.9466 23.9759 15.2079 21.5993 -7.98015 -41.1742
-2059 4 40.8727 23.6245 15.2724 -23.8836 11.1149 -0.884493
-2060 4 39.7538 23.9548 14.2182 -0.675121 3.14563 34.0025
-2061 6 8.14826 38.6974 22.5407 10.5164 -8.10765 28.5856
-2062 4 7.68497 39.3831 22.0542 -4.5186 11.15 0.90042
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-2064 6 10.8609 20.1732 28.9608 12.8413 -0.923384 7.34695
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-2067 6 36.9008 23.822 41.8156 -12.4363 21.7846 -10.0393
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-2069 4 36.1173 23.3131 41.9445 -23.6506 -5.40851 2.0223
-2070 6 23.7894 40.6868 33.3454 12.8596 -15.6087 -7.6142
-2071 4 23.0064 40.9655 33.8068 -12.9523 11.6172 4.83708
-2072 4 23.8763 39.7481 33.6232 3.5481 12.5289 -6.50269
-2073 6 4.67002 19.3025 35.4081 28.9654 -8.37802 15.8464
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-2075 4 4.54874 18.5079 34.879 -7.50763 -2.93955 -6.02594
-2076 6 9.44906 25.7726 10.897 4.32597 -4.58851 8.60165
-2077 4 9.18995 24.8319 10.8983 -5.5655 4.98255 -0.925486
-2078 4 8.69969 26.3126 10.6078 0.159443 -6.7376 0.514864
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-2082 6 41.0473 18.7721 23.2805 -1.65607 -7.19044 -7.91226
-2083 4 40.4257 18.2083 22.8124 7.09703 -3.21037 0.549063
-2084 4 40.4899 19.4448 23.6465 -2.2525 13.4867 10.2584
-2085 6 46.4847 28.3568 20.1596 21.4343 7.62243 20.4812
-2086 4 45.6558 28.0725 20.6313 23.6124 6.3397 2.68094
-2087 4 47.3103 28.4552 20.7557 -43.4876 -6.08109 -17.1535
-2088 6 14.856 15.3945 30.0569 12.1054 -1.48105 24.8406
-2089 4 14.6669 15.4041 29.1302 -8.67008 -4.83168 -20.7775
-2090 4 14.3859 14.629 30.4429 4.17574 5.50589 -6.96103
-2091 6 23.5299 24.7674 35.2089 8.01546 19.7663 24.3744
-2092 4 22.8065 25.3632 35.4756 2.8295 -9.26237 -7.23473
-2093 4 24.1647 24.8645 35.9517 -5.58112 -4.18239 -8.07128
-2094 6 19.8979 24.2128 28.4372 -8.55524 33.371 -10.5251
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-2096 4 18.9386 24.2465 28.5992 8.91169 -0.342387 -2.75065
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-2099 4 46.2053 8.42523 19.7798 3.02803 13.7202 -10.1214
-2100 6 38.0274 12.476 8.2804 -12.7973 12.3245 -4.6187
-2101 4 37.3544 13.1993 8.5286 18.4233 -41.2645 -20.6098
-2102 4 37.689 11.8001 7.60922 -1.16355 31.2483 23.3325
-2103 6 46.9232 18.1908 8.45127 -20.6048 6.85227 14.7641
-2104 4 46.2435 17.4987 8.55233 4.56757 4.50302 -0.225601
-2105 4 47.4224 17.9381 7.68168 11.4282 -5.99968 -17.9171
-2106 6 10.854 13.9656 9.37577 10.6617 18.3473 -18.9154
-2107 4 10.3554 14.661 8.90618 -4.87744 -10.6328 11.7585
-2108 4 11.7492 14.0754 8.99486 -7.79483 -7.36366 10.4335
-2109 6 34.413 5.42618 14.0852 -12.6861 0.159125 26.6885
-2110 4 35.1199 5.9296 13.6715 10.4361 -4.78744 -13.6438
-2111 4 34.2786 4.53955 13.7091 11.464 2.02167 -7.62295
-2112 6 0.18261 0.234369 22.9555 2.77695 -16.1069 -0.480131
-2113 4 0.268342 41.6651 22.1144 -0.0234796 4.94264 7.55149
-2114 4 54.831 1.09037 22.7433 -8.12427 18.964 -5.90735
-2115 6 40.9343 30.5497 37.8912 -0.822728 -5.40818 -2.29365
-2116 4 40.0406 30.8803 38.1728 23.6728 -16.1598 5.2797
-2117 4 41.3254 29.8415 38.4693 -14.8835 20.0143 -6.13723
-2118 6 16.6534 17.3205 12.6874 14.7099 15.3782 -9.06546
-2119 4 16.1954 16.505 12.4572 -1.18797 -4.10455 -0.493236
-2120 4 17.006 17.6533 11.8352 -5.05849 -6.69802 12.8635
-2121 6 29.6898 5.4323 24.749 -0.0153423 -4.79708 -9.00604
-2122 4 30.3311 5.93507 24.2276 2.5605 1.293 3.45927
-2123 4 29.9547 5.54756 25.6733 0.859724 2.70473 -2.20341
-2124 6 49.8976 0.279 27.2063 11.3554 -10.6099 9.68168
-2125 4 49.8114 0.578981 26.2935 2.75523 0.634109 -3.06626
-2126 4 50.8097 41.8349 27.2847 -10.6363 5.42595 -5.44518
-2127 6 31.2372 31.739 15.2138 3.99594 22.7956 -4.27207
-2128 4 31.6256 30.8953 15.4507 4.79789 -4.71254 6.82751
-2129 4 31.9624 32.4004 15.1381 -14.4355 -14.737 3.33184
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-9629 4 10.888 10.4598 7.20926 -10.4429 3.02901 -4.20627
-9630 6 16.1922 23.2473 37.3836 13.4596 17.9231 -6.20094
-9631 4 16.4628 23.5362 38.2769 -1.8179 -2.41291 -6.91424
-9632 4 16.622 23.8878 36.7607 -9.68345 -13.0364 13.8052
-9633 6 24.0933 14.3373 36.5438 -0.810617 7.47513 6.008
-9634 4 25.0172 14.0983 36.6068 9.64822 -3.29568 0.232999
-9635 4 23.7283 14.0715 37.4031 -3.57511 2.15125 -3.19243
-9636 6 27.4694 18.5535 28.7878 -22.2405 -8.90967 9.68842
-9637 4 27.2463 18.155 29.6474 7.14424 4.94771 -10.1046
-9638 4 26.6163 18.5328 28.3045 10.7583 2.44378 -0.411902
-9639 6 51.5617 10.4928 1.56364 -46.044 -5.31617 -17.9438
-9640 4 50.711 10.1131 1.91707 23.1705 13.8427 -10.0979
-9641 4 52.2015 10.4284 2.24991 18.8641 -3.04547 25.194
-9642 6 31.1163 39.6073 27.5052 16.7753 -4.77526 -29.689
-9643 4 30.6203 39.2762 28.2489 -5.6675 10.9492 15.0474
-9644 4 31.3773 40.5466 27.6182 -8.67746 -20.5696 10.3555
-9645 6 6.90447 35.9666 14.3264 -30.1691 -4.34312 14.222
-9646 4 7.61578 36.3042 13.808 21.2575 5.14969 -9.00238
-9647 4 7.11482 35.0613 14.5906 3.01946 -0.973686 -2.74545
-9648 6 45.5514 7.57029 29.1841 -25.615 -5.69379 -2.02895
-9649 4 44.9198 7.51228 28.4263 15.6429 0.393509 16.1679
-9650 4 45.0848 7.11279 29.9186 7.09759 5.05324 -8.24334
-9651 6 31.3626 20.5603 31.6216 46.5235 7.85379 -13.5612
-9652 4 31.9622 21.3332 31.7077 -20.5518 -6.12612 6.97271
-9653 4 31.9328 19.9839 31.0823 -17.3109 -3.90007 7.28444
-9654 6 43.0286 31.1606 10.377 -16.6603 7.93207 28.9623
-9655 4 42.0878 30.8529 10.4887 24.119 8.07098 -2.29185
-9656 4 43.3099 31.4942 11.272 -6.72297 -13.7816 -28.1326
-9657 6 50.925 25.5606 12.6461 -27.6852 -6.08767 20.8539
-9658 4 50.917 26.3683 12.1731 -8.31821 35.0391 -16.2433
-9659 4 51.8024 25.2628 12.5325 34.7451 -18.8429 0.848912
-9660 6 29.3305 2.97987 3.64738 17.2649 -36.5424 -5.61333
-9661 4 29.6156 3.84373 3.86529 8.03017 35.8359 9.57326
-9662 4 28.4158 3.03535 3.41816 -23.9953 6.75187 -10.8335
-9663 6 53.9216 32.1051 20.3724 -11.2223 -0.478332 -4.16652
-9664 4 54.8523 32.157 20.1701 8.27859 1.2318 1.83366
-9665 4 53.5473 31.7256 19.5583 -4.88871 3.83013 8.11791
-9666 6 41.7036 29.5569 6.48267 17.2638 16.7804 -5.64052
-9667 4 40.7698 29.5903 6.27928 -11.16 5.83742 -3.44443
-9668 4 42.1548 30.305 5.99503 -16.5783 -19.3567 12.2041
-9669 6 37.8345 24.5719 39.3019 -13.0469 -9.65298 -3.86921
-9670 4 37.225 24.2046 38.6488 4.5791 4.74434 1.49749
-9671 4 37.4276 24.3068 40.1372 5.55374 4.45167 1.85829
-9672 6 46.5621 27.5658 23.2944 -23.9279 -33.0439 -11.1022
-9673 4 46.4387 27.4786 24.2739 -2.64996 -4.90603 -22.3791
-9674 4 45.938 26.8598 22.8442 32.7587 35.3455 32.269
-9675 6 9.23408 27.197 8.34767 -28.7607 6.82988 18.9345
-9676 4 8.89078 27.6282 9.16421 9.10203 -8.06063 -16.3167
-9677 4 10.1694 27.1106 8.44975 24.8451 0.83524 4.07321
-9678 6 36.0586 34.168 13.9947 0.546429 -20.5208 -0.995849
-9679 4 35.8317 33.2019 13.9926 1.47243 21.3574 0.844463
-9680 4 36.7518 34.2454 13.3214 -1.12661 -0.38848 2.20278
-9681 6 51.6812 14.492 12.3108 14.2062 7.57429 -10.7818
-9682 4 52.2015 14.4126 11.4771 -7.23407 7.45688 18.698
-9683 4 51.902 15.34 12.7416 -3.60656 -14.3916 -9.37264
-9684 6 15.248 19.6366 32.4109 27.4357 -16.6396 -20.9158
-9685 4 15.2931 19.2358 31.5053 -3.54534 7.22564 18.4797
-9686 4 14.3328 19.7639 32.5881 -28.0981 2.1384 2.91772
-9687 6 27.6849 24.6479 38.3573 2.41004 -14.3506 -18.7558
-9688 4 27.9256 25.2107 39.0738 -0.349992 17.1553 25.2623
-9689 4 28.4455 24.6938 37.7731 2.45273 -2.47407 -6.18841
-9690 6 37.5344 9.26205 13.6222 2.62805 -1.42602 2.92011
-9691 4 37.9029 8.73293 14.3466 0.897712 0.834078 0.0180659
-9692 4 37.323 10.115 14.0326 -0.799981 -1.44542 -1.10758
-9693 6 20.9013 33.2307 26.2512 6.46074 3.54373 3.40895
-9694 4 21.2661 33.4546 27.1222 -3.70394 5.03607 -5.2507
-9695 4 21.0534 32.294 26.1755 2.06129 -12.757 -1.69162
-9696 6 6.58179 13.9421 35.2385 -0.161437 -23.8226 2.06013
-9697 4 6.46846 12.9778 35.1898 -10.847 5.63462 -0.921172
-9698 4 7.53649 14.0007 35.2781 8.40152 11.229 1.63712
-9699 6 10.0736 7.47184 6.87074 6.29005 1.76204 -5.26249
-9700 4 9.16789 7.18556 6.66525 -0.124912 3.45645 -0.864518
-9701 4 10.1825 8.41968 6.63706 -5.90018 -13.0861 3.35766
-9702 6 31.1989 5.96627 11.4256 47.5137 28.7614 23.6553
-9703 4 31.4466 6.13876 12.388 -20.2952 -9.94335 -33.1747
-9704 4 32.0308 6.26994 10.9806 -22.1211 -12.2896 5.82222
-9705 6 12.1387 3.84993 35.2935 2.49551 -0.304387 23.4243
-9706 4 12.8187 4.19174 34.7257 10.4227 4.50872 -14.559
-9707 4 12.5185 4.00559 36.1769 -9.60543 -1.42105 -7.76228
-9708 6 5.33665 6.07757 27.6447 8.69228 -34.5823 40.5077
-9709 4 5.10952 6.83187 28.1919 -5.14709 12.9851 -0.252954
-9710 4 5.24124 6.31071 26.7545 -7.00092 22.4827 -45.3835
-9711 6 13.1372 33.5675 1.68451 12.1014 31.5323 -4.45098
-9712 4 12.5865 33.1501 1.03303 -8.81838 -7.47149 -8.20936
-9713 4 13.3352 34.4765 1.32576 -5.5291 -24.3721 14.4697
-9714 6 44.6567 10.4099 29.0319 -12.4525 3.56979 -21.9228
-9715 4 44.5737 9.45178 29.0051 9.95574 -3.72472 2.79876
-9716 4 44.0317 10.7133 28.332 10.7873 2.60441 13.9487
-9717 6 9.14585 24.5947 6.38022 15.9839 26.3438 -7.73853
-9718 4 8.92734 24.382 5.47582 -9.1117 -9.61509 -8.5024
-9719 4 9.72625 25.3768 6.21639 -5.50996 -10.1894 15.5503
-9720 6 52.5653 27.2618 21.6392 -6.48047 6.16108 13.4347
-9721 4 52.5564 26.3196 21.8908 4.78081 5.6644 -14.1528
-9722 4 52.8195 27.3969 20.7225 3.24319 -11.7343 -6.41363
-9723 6 7.29679 16.9603 33.544 -1.27463 2.76823 -11.9762
-9724 4 7.39152 17.7215 32.9493 2.03275 -0.910573 2.88066
-9725 4 6.37085 16.7082 33.4809 -4.66481 0.778096 -0.770576
-9726 6 43.9289 25.2227 7.97871 -4.96366 -10.0233 8.38699
-9727 4 43.2519 24.7308 8.49213 12.2574 5.67032 -8.3389
-9728 4 43.4276 25.9018 7.51862 -3.04483 5.5605 -3.23664
-9729 6 2.07953 27.1233 13.6028 0.0104954 7.16496 -8.77242
-9730 4 2.15896 26.2371 13.9627 -2.1358 -7.6126 6.04882
-9731 4 2.6502 27.1018 12.8141 -2.23666 2.89631 3.72058
-9732 6 37.3141 18.284 2.18477 -5.94753 -1.23785 7.60386
-9733 4 37.4961 17.5691 1.55591 -3.17432 -0.490531 -1.7774
-9734 4 36.7255 18.8979 1.7415 -3.03937 1.4219 -5.67571
-9735 6 25.0022 10.0655 0.429871 -30.1443 -7.37242 -0.593153
-9736 4 24.272 10.366 41.7528 14.2211 1.75124 5.05026
-9737 4 24.5705 9.40237 1.00583 14.7283 12.1051 -6.86513
diff --git a/examples/amoeba/in.water_box.amoeba.test b/examples/amoeba/in.water_box.amoeba.test
index 1ee4fc0018..ca63996264 100644
--- a/examples/amoeba/in.water_box.amoeba.test
+++ b/examples/amoeba/in.water_box.amoeba.test
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_box.hippo.test b/examples/amoeba/in.water_box.hippo.test
index 2c414017f6..ec1cc1cc78 100644
--- a/examples/amoeba/in.water_box.hippo.test
+++ b/examples/amoeba/in.water_box.hippo.test
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_dimer.amoeba.test b/examples/amoeba/in.water_dimer.amoeba.test
index 66fa60e351..6e388e9951 100644
--- a/examples/amoeba/in.water_dimer.amoeba.test
+++ b/examples/amoeba/in.water_dimer.amoeba.test
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_dimer.hippo.test b/examples/amoeba/in.water_dimer.hippo.test
index 5ed920ffda..15a7327d5b 100644
--- a/examples/amoeba/in.water_dimer.hippo.test
+++ b/examples/amoeba/in.water_dimer.hippo.test
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_hexamer.amoeba.test b/examples/amoeba/in.water_hexamer.amoeba.test
index bc14833778..b96ec3974a 100644
--- a/examples/amoeba/in.water_hexamer.amoeba.test
+++ b/examples/amoeba/in.water_hexamer.amoeba.test
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_hexamer.hippo.test b/examples/amoeba/in.water_hexamer.hippo.test
index 28a06dcefe..6e4b40ffa5 100644
--- a/examples/amoeba/in.water_hexamer.hippo.test
+++ b/examples/amoeba/in.water_hexamer.hippo.test
@@ -11,9 +11,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/log.ubi.1.test b/examples/amoeba/log.ubi.1.test
index f931a6aeb3..f0c387e50b 100644
--- a/examples/amoeba/log.ubi.1.test
+++ b/examples/amoeba/log.ubi.1.test
@@ -15,15 +15,16 @@ improper_style  amoeba
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
 fix             pit all amoeba/pitorsion
 fix_modify      pit energy yes
 fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
 fix_modify      bit energy yes
 
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+# read data file
 
-#read_data       data.ubiquitin fix amtype NULL "Tinker Types"
 read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
 Reading data file ...
   orthogonal box = (0 0 0) to (54.99 41.91 41.91)
@@ -54,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     21 = max # of special neighbors
   special bonds CPU = 0.004 seconds
-  read_data CPU = 0.076 seconds
+  read_data CPU = 0.082 seconds
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
@@ -109,7 +110,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 3196
-Per MPI rank memory allocation (min/avg/max) = 98.55 | 98.55 | 98.55 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 260.4 | 260.4 | 260.4 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
          1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
@@ -121,31 +122,30 @@ Per MPI rank memory allocation (min/avg/max) = 98.55 | 98.55 | 98.55 Mbytes
          7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
          8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
          9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0295323 0.00130007
-  Hal    time: 7.40889 32.6154
-  Mpole  time: 2.19209 9.65001
-  Induce time: 8.54492 37.6164
-  Polar  time: 4.5405 19.9882
-  Total  time: 22.7159
-
         10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
-Loop time of 22.7636 on 1 procs for 10 steps with 9737 atoms
+Loop time of 21.791 on 1 procs for 10 steps with 9737 atoms
 
-Performance: 0.038 ns/day, 632.324 hours/ns, 0.439 timesteps/s
-98.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.040 ns/day, 605.307 hours/ns, 0.459 timesteps/s
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.0264311 0.00121566
+  Hal     time: 7.15654 32.9156
+  Mpole   time: 2.14232 9.85334
+  Induce  time: 7.99277 36.7617
+  Polar   time: 4.42403 20.3477
+  Total   time: 21.7421
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 22.716     | 22.716     | 22.716     |   0.0 | 99.79
-Bond    | 0.015795   | 0.015795   | 0.015795   |   0.0 |  0.07
+Pair    | 21.742     | 21.742     | 21.742     |   0.0 | 99.78
+Bond    | 0.014806   | 0.014806   | 0.014806   |   0.0 |  0.07
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.003791   | 0.003791   | 0.003791   |   0.0 |  0.02
-Output  | 0.024013   | 0.024013   | 0.024013   |   0.0 |  0.11
-Modify  | 0.00335    | 0.00335    | 0.00335    |   0.0 |  0.01
-Other   |            | 0.0006405  |            |       |  0.00
+Comm    | 0.0035774  | 0.0035774  | 0.0035774  |   0.0 |  0.02
+Output  | 0.026947   | 0.026947   | 0.026947   |   0.0 |  0.12
+Modify  | 0.0028419  | 0.0028419  | 0.0028419  |   0.0 |  0.01
+Other   |            | 0.0007034  |            |       |  0.00
 
 Nlocal:           9737 ave        9737 max        9737 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -159,4 +159,4 @@ Ave neighs/atom = 579.16155
 Ave special neighs/atom = 3.1364897
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:26
+Total wall time: 0:00:24
diff --git a/examples/amoeba/log.ubi.32.test b/examples/amoeba/log.ubi.32.test
index bdb97fe194..b0bc4b381e 100644
--- a/examples/amoeba/log.ubi.32.test
+++ b/examples/amoeba/log.ubi.32.test
@@ -15,15 +15,16 @@ improper_style  amoeba
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
 fix             pit all amoeba/pitorsion
 fix_modify      pit energy yes
 fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
 fix_modify      bit energy yes
 
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+# read data file
 
-#read_data       data.ubiquitin fix amtype NULL "Tinker Types"
 read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
 Reading data file ...
   orthogonal box = (0 0 0) to (54.99 41.91 41.91)
@@ -54,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     21 = max # of special neighbors
   special bonds CPU = 0.002 seconds
-  read_data CPU = 0.120 seconds
+  read_data CPU = 0.112 seconds
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
@@ -109,7 +110,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 3196
-Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.49 | 27.59 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 73.46 | 73.76 | 74.86 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
          1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
@@ -121,31 +122,30 @@ Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.49 | 27.59 Mbytes
          7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
          8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
          9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0255174 0.0162332
-  Hal    time: 0.273968 17.4289
-  Mpole  time: 0.202832 12.9035
-  Induce time: 0.79876 50.8142
-  Polar  time: 0.270839 17.2298
-  Total  time: 1.57192
-
         10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
-Loop time of 1.58782 on 32 procs for 10 steps with 9737 atoms
+Loop time of 1.51355 on 32 procs for 10 steps with 9737 atoms
 
-Performance: 0.544 ns/day, 44.106 hours/ns, 6.298 timesteps/s
-99.3% CPU use with 32 MPI tasks x no OpenMP threads
+Performance: 0.571 ns/day, 42.043 hours/ns, 6.607 timesteps/s
+99.5% CPU use with 32 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.0221241 0.0147382
+  Hal     time: 0.27487 18.3107
+  Mpole   time: 0.1964 13.0833
+  Induce  time: 0.743514 49.5298
+  Polar   time: 0.264231 17.602
+  Total   time: 1.50114
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.5717     | 1.5724     | 1.5732     |   0.0 | 99.03
-Bond    | 0.00025512 | 0.00072817 | 0.0025027  |   0.0 |  0.05
+Pair    | 1.5006     | 1.5014     | 1.5026     |   0.1 | 99.20
+Bond    | 0.00023121 | 0.0006371  | 0.002095   |   0.0 |  0.04
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.008108   | 0.010596   | 0.011659   |   0.9 |  0.67
-Output  | 0.0032598  | 0.0035294  | 0.0038605  |   0.2 |  0.22
-Modify  | 0.00017743 | 0.00030162 | 0.00054742 |   0.0 |  0.02
-Other   |            | 0.0002902  |            |       |  0.02
+Comm    | 0.0060146  | 0.008046   | 0.0092638  |   1.0 |  0.53
+Output  | 0.0028415  | 0.0030424  | 0.003441   |   0.2 |  0.20
+Modify  | 0.00011709 | 0.00019911 | 0.00036104 |   0.0 |  0.01
+Other   |            | 0.0002509  |            |       |  0.02
 
 Nlocal:        304.281 ave         326 max         273 min
 Histogram: 1 1 0 5 2 8 3 6 4 2
@@ -159,4 +159,4 @@ Ave neighs/atom = 579.16155
 Ave special neighs/atom = 3.1364897
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:02
+Total wall time: 0:00:01
diff --git a/examples/amoeba/log.water_box.amoeba.1.test b/examples/amoeba/log.water_box.amoeba.1.test
index dfdf8d27aa..8f81eaaf42 100644
--- a/examples/amoeba/log.water_box.amoeba.1.test
+++ b/examples/amoeba/log.water_box.amoeba.1.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.010 seconds
+  read_data CPU = 0.012 seconds
 
 # force field
 
@@ -96,7 +96,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 58.28 | 58.28 | 58.28 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
         10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
@@ -108,31 +108,30 @@ Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
         70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
         80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
         90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0268067 0.000648832
-  Hal    time: 0.950781 2.30127
-  Mpole  time: 2.62623 6.35653
-  Induce time: 31.3736 75.9368
-  Polar  time: 6.33798 15.3405
-  Total  time: 41.3154
-
        100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
-Loop time of 41.3458 on 1 procs for 100 steps with 648 atoms
+Loop time of 38.7603 on 1 procs for 100 steps with 648 atoms
 
-Performance: 0.209 ns/day, 114.849 hours/ns, 2.419 timesteps/s
+Performance: 0.223 ns/day, 107.668 hours/ns, 2.580 timesteps/s
 99.6% CPU use with 1 MPI tasks x no OpenMP threads
 
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.0258209 0.000666708
+  Hal     time: 0.889324 2.29628
+  Mpole   time: 2.44816 6.32126
+  Induce  time: 29.4141 75.9487
+  Polar   time: 5.95145 15.3669
+  Total   time: 38.7289
+
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 41.316     | 41.316     | 41.316     |   0.0 | 99.93
-Bond    | 0.0034989  | 0.0034989  | 0.0034989  |   0.0 |  0.01
-Neigh   | 0.0060545  | 0.0060545  | 0.0060545  |   0.0 |  0.01
-Comm    | 0.0037812  | 0.0037812  | 0.0037812  |   0.0 |  0.01
-Output  | 0.014701   | 0.014701   | 0.014701   |   0.0 |  0.04
-Modify  | 0.00098692 | 0.00098692 | 0.00098692 |   0.0 |  0.00
-Other   |            | 0.001033   |            |       |  0.00
+Pair    | 38.729     | 38.729     | 38.729     |   0.0 | 99.92
+Bond    | 0.003226   | 0.003226   | 0.003226   |   0.0 |  0.01
+Neigh   | 0.0054679  | 0.0054679  | 0.0054679  |   0.0 |  0.01
+Comm    | 0.0036497  | 0.0036497  | 0.0036497  |   0.0 |  0.01
+Output  | 0.01663    | 0.01663    | 0.01663    |   0.0 |  0.04
+Modify  | 0.00088965 | 0.00088965 | 0.00088965 |   0.0 |  0.00
+Other   |            | 0.001155   |            |       |  0.00
 
 Nlocal:            648 ave         648 max         648 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -146,4 +145,4 @@ Ave neighs/atom = 152.07253
 Ave special neighs/atom = 2
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:42
+Total wall time: 0:00:39
diff --git a/examples/amoeba/log.water_box.amoeba.32.test b/examples/amoeba/log.water_box.amoeba.32.test
index 6f74cf5d2d..16a0168dac 100644
--- a/examples/amoeba/log.water_box.amoeba.32.test
+++ b/examples/amoeba/log.water_box.amoeba.32.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.002 seconds
-  read_data CPU = 0.026 seconds
+  read_data CPU = 0.020 seconds
 
 # force field
 
@@ -55,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
+  special bonds CPU = 0.001 seconds
 
 # thermo output
 
@@ -96,7 +96,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 57.47 | 57.48 | 57.74 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
         10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
@@ -108,31 +108,30 @@ Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
         70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
         80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
         90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0370802 0.00577897
-  Hal    time: 0.0365961 0.570352
-  Mpole  time: 0.548509 8.54854
-  Induce time: 4.8345 75.346
-  Polar  time: 0.95968 14.9567
-  Total  time: 6.4164
-
        100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
-Loop time of 6.44751 on 32 procs for 100 steps with 648 atoms
+Loop time of 6.48935 on 32 procs for 100 steps with 648 atoms
 
-Performance: 1.340 ns/day, 17.910 hours/ns, 15.510 timesteps/s
+Performance: 1.331 ns/day, 18.026 hours/ns, 15.410 timesteps/s
 99.8% CPU use with 32 MPI tasks x no OpenMP threads
 
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.0357484 0.00553355
+  Hal     time: 0.0364815 0.564704
+  Mpole   time: 0.541384 8.38018
+  Induce  time: 4.89091 75.7073
+  Polar   time: 0.955739 14.794
+  Total   time: 6.46029
+
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 6.4102     | 6.4179     | 6.4248     |   0.2 | 99.54
-Bond    | 0.00029057 | 0.00042623 | 0.00057421 |   0.0 |  0.01
-Neigh   | 0.00040172 | 0.00045575 | 0.00052495 |   0.0 |  0.01
-Comm    | 0.016267   | 0.023118   | 0.030703   |   2.6 |  0.36
-Output  | 0.0037201  | 0.003804   | 0.0040605  |   0.1 |  0.06
-Modify  | 0.00028994 | 0.00038094 | 0.0005128  |   0.0 |  0.01
-Other   |            | 0.001461   |            |       |  0.02
+Pair    | 6.4536     | 6.4614     | 6.4698     |   0.2 | 99.57
+Bond    | 0.00025488 | 0.00038243 | 0.00051904 |   0.0 |  0.01
+Neigh   | 0.00033789 | 0.00036365 | 0.00040331 |   0.0 |  0.01
+Comm    | 0.013439   | 0.021894   | 0.02956    |   2.9 |  0.34
+Output  | 0.0038126  | 0.0038325  | 0.0040712  |   0.1 |  0.06
+Modify  | 0.00021256 | 0.00028049 | 0.00035212 |   0.0 |  0.00
+Other   |            | 0.001189   |            |       |  0.02
 
 Nlocal:          20.25 ave          26 max          12 min
 Histogram: 1 1 3 1 2 7 3 11 1 2
diff --git a/examples/amoeba/log.water_box.hippo.1.test b/examples/amoeba/log.water_box.hippo.1.test
index d519e1ba86..ffac98ae05 100644
--- a/examples/amoeba/log.water_box.hippo.1.test
+++ b/examples/amoeba/log.water_box.hippo.1.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.007 seconds
+  read_data CPU = 0.012 seconds
 
 # force field
 
@@ -55,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
+  special bonds CPU = 0.001 seconds
 
 # thermo output
 
@@ -98,7 +98,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 57.8 | 57.8 | 57.8 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
         10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
@@ -110,33 +110,32 @@ Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes
         70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
         80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
         90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0135815 0.00137415
-  Repls  time: 1.1283 11.4159
-  Disp   time: 0.913907 9.24672
-  Mpole  time: 1.76939 17.9023
-  Induce time: 3.50511 35.4639
-  Polar  time: 2.23426 22.6058
-  Qxfer  time: 0.319009 3.22767
-  Total  time: 9.88358
-
        100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
-Loop time of 9.91124 on 1 procs for 100 steps with 648 atoms
+Loop time of 9.27469 on 1 procs for 100 steps with 648 atoms
 
-Performance: 0.872 ns/day, 27.531 hours/ns, 10.090 timesteps/s
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.932 ns/day, 25.763 hours/ns, 10.782 timesteps/s
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.012403 0.00134127
+  Repulse time: 1.04474 11.2979
+  Disp    time: 0.83125 8.98919
+  Mpole   time: 1.66803 18.0382
+  Induce  time: 3.2846 35.5199
+  Polar   time: 2.12371 22.9659
+  Qxfer   time: 0.282486 3.05482
+  Total   time: 9.24722
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 9.8837     | 9.8837     | 9.8837     |   0.0 | 99.72
-Bond    | 0.0026063  | 0.0026063  | 0.0026063  |   0.0 |  0.03
-Neigh   | 0.0058854  | 0.0058854  | 0.0058854  |   0.0 |  0.06
-Comm    | 0.002753   | 0.002753   | 0.002753   |   0.0 |  0.03
-Output  | 0.014779   | 0.014779   | 0.014779   |   0.0 |  0.15
-Modify  | 0.00071385 | 0.00071385 | 0.00071385 |   0.0 |  0.01
-Other   |            | 0.0007555  |            |       |  0.01
+Pair    | 9.2473     | 9.2473     | 9.2473     |   0.0 | 99.70
+Bond    | 0.0023727  | 0.0023727  | 0.0023727  |   0.0 |  0.03
+Neigh   | 0.0055338  | 0.0055338  | 0.0055338  |   0.0 |  0.06
+Comm    | 0.0021428  | 0.0021428  | 0.0021428  |   0.0 |  0.02
+Output  | 0.016044   | 0.016044   | 0.016044   |   0.0 |  0.17
+Modify  | 0.00059122 | 0.00059122 | 0.00059122 |   0.0 |  0.01
+Other   |            | 0.0006893  |            |       |  0.01
 
 Nlocal:            648 ave         648 max         648 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -150,4 +149,4 @@ Ave neighs/atom = 151.99074
 Ave special neighs/atom = 2
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:10
+Total wall time: 0:00:09
diff --git a/examples/amoeba/log.water_box.hippo.32.test b/examples/amoeba/log.water_box.hippo.32.test
index d5208570c4..5bf59135a6 100644
--- a/examples/amoeba/log.water_box.hippo.32.test
+++ b/examples/amoeba/log.water_box.hippo.32.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.002 seconds
-  read_data CPU = 0.026 seconds
+  read_data CPU = 0.020 seconds
 
 # force field
 
@@ -98,7 +98,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 57.03 | 57.04 | 57.3 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
         10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
@@ -110,33 +110,32 @@ Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
         70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
         80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
         90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0207283 0.0128038
-  Repls  time: 0.0699766 4.32242
-  Disp   time: 0.149724 9.24836
-  Mpole  time: 0.274572 16.9601
-  Induce time: 0.755302 46.6545
-  Polar  time: 0.336004 20.7548
-  Qxfer  time: 0.0126115 0.779003
-  Total  time: 1.61892
-
        100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
-Loop time of 1.64289 on 32 procs for 100 steps with 648 atoms
+Loop time of 1.60312 on 32 procs for 100 steps with 648 atoms
 
-Performance: 5.259 ns/day, 4.564 hours/ns, 60.868 timesteps/s
-99.7% CPU use with 32 MPI tasks x no OpenMP threads
+Performance: 5.389 ns/day, 4.453 hours/ns, 62.378 timesteps/s
+99.8% CPU use with 32 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.019742 0.012493
+  Repulse time: 0.0675395 4.27399
+  Disp    time: 0.142632 9.02596
+  Mpole   time: 0.265051 16.7728
+  Induce  time: 0.740525 46.8614
+  Polar   time: 0.332551 21.0442
+  Qxfer   time: 0.0121995 0.772001
+  Total   time: 1.58025
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.6154     | 1.62       | 1.6242     |   0.2 | 98.61
-Bond    | 0.00017997 | 0.0002499  | 0.00040555 |   0.0 |  0.02
-Neigh   | 0.00042001 | 0.00048474 | 0.00059125 |   0.0 |  0.03
-Comm    | 0.012961   | 0.017336   | 0.021852   |   1.7 |  1.06
-Output  | 0.0036708  | 0.0037324  | 0.0039355  |   0.1 |  0.23
-Modify  | 0.0001113  | 0.00018285 | 0.00027874 |   0.0 |  0.01
-Other   |            | 0.0009209  |            |       |  0.06
+Pair    | 1.5773     | 1.5814     | 1.5855     |   0.2 | 98.65
+Bond    | 0.00015755 | 0.00023663 | 0.0003199  |   0.0 |  0.01
+Neigh   | 0.00036065 | 0.00038248 | 0.00042908 |   0.0 |  0.02
+Comm    | 0.01209    | 0.016226   | 0.020477   |   1.7 |  1.01
+Output  | 0.0037797  | 0.0038027  | 0.0040217  |   0.1 |  0.24
+Modify  | 0.00010094 | 0.00013624 | 0.00018983 |   0.0 |  0.01
+Other   |            | 0.0008996  |            |       |  0.06
 
 Nlocal:          20.25 ave          27 max          12 min
 Histogram: 1 1 3 1 6 2 10 4 2 2
diff --git a/examples/amoeba/log.water_dimer.amoeba.1.test b/examples/amoeba/log.water_dimer.amoeba.1.test
index c243c663cc..c982de2d9d 100644
--- a/examples/amoeba/log.water_dimer.amoeba.1.test
+++ b/examples/amoeba/log.water_dimer.amoeba.1.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.007 seconds
+  read_data CPU = 0.008 seconds
 
 # force field
 
@@ -97,7 +97,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.59 | 49.59 | 49.59 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
         10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
@@ -109,31 +109,30 @@ Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
         70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
         80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
         90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000111558 0.0206865
-  Hal    time: 0.000425262 7.88575
-  Mpole  time: 0.000608653 11.2864
-  Induce time: 0.00283871 52.6391
-  Polar  time: 0.00139471 25.8625
-  Total  time: 0.00539279
-
        100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
-Loop time of 0.00640556 on 1 procs for 100 steps with 6 atoms
+Loop time of 0.00655818 on 1 procs for 100 steps with 6 atoms
 
-Performance: 1348.828 ns/day, 0.018 hours/ns, 15611.435 timesteps/s
-79.3% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 1317.439 ns/day, 0.018 hours/ns, 15248.138 timesteps/s
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000126483 0.0233682
+  Hal     time: 0.000471055 8.70292
+  Mpole   time: 0.000619314 11.4421
+  Induce  time: 0.00270856 50.0417
+  Polar   time: 0.00147122 27.1814
+  Total   time: 0.00541261
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0054675  | 0.0054675  | 0.0054675  |   0.0 | 85.36
-Bond    | 9.3071e-05 | 9.3071e-05 | 9.3071e-05 |   0.0 |  1.45
+Pair    | 0.005443   | 0.005443   | 0.005443   |   0.0 | 83.00
+Bond    | 9.6579e-05 | 9.6579e-05 | 9.6579e-05 |   0.0 |  1.47
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.5103e-05 | 1.5103e-05 | 1.5103e-05 |   0.0 |  0.24
-Output  | 0.00072279 | 0.00072279 | 0.00072279 |   0.0 | 11.28
-Modify  | 4.4005e-05 | 4.4005e-05 | 4.4005e-05 |   0.0 |  0.69
-Other   |            | 6.307e-05  |            |       |  0.98
+Comm    | 1.7434e-05 | 1.7434e-05 | 1.7434e-05 |   0.0 |  0.27
+Output  | 0.0008951  | 0.0008951  | 0.0008951  |   0.0 | 13.65
+Modify  | 5.161e-05  | 5.161e-05  | 5.161e-05  |   0.0 |  0.79
+Other   |            | 5.444e-05  |            |       |  0.83
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_dimer.amoeba.4.test b/examples/amoeba/log.water_dimer.amoeba.4.test
index 9c351d757b..026fcfdbcc 100644
--- a/examples/amoeba/log.water_dimer.amoeba.4.test
+++ b/examples/amoeba/log.water_dimer.amoeba.4.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
+  read_data CPU = 0.009 seconds
 
 # force field
 
@@ -55,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
+  special bonds CPU = 0.000 seconds
 
 # thermo output
 
@@ -97,7 +97,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.61 | 49.75 | 49.88 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
         10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
@@ -109,31 +109,30 @@ Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
         70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
         80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
         90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000634572 0.0450252
-  Hal    time: 0.000117808 0.835889
-  Mpole  time: 0.000691769 4.90835
-  Induce time: 0.0116228 82.4677
-  Polar  time: 0.0010122 7.18191
-  Total  time: 0.0140937
-
        100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
-Loop time of 0.0169629 on 4 procs for 100 steps with 6 atoms
+Loop time of 0.0167554 on 4 procs for 100 steps with 6 atoms
 
-Performance: 509.347 ns/day, 0.047 hours/ns, 5895.222 timesteps/s
+Performance: 515.654 ns/day, 0.047 hours/ns, 5968.213 timesteps/s
 99.4% CPU use with 4 MPI tasks x no OpenMP threads
 
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000555846 0.0390251
+  Hal     time: 0.000129733 0.910835
+  Mpole   time: 0.000783914 5.50375
+  Induce  time: 0.0115771 81.2811
+  Polar   time: 0.00118294 8.30522
+  Total   time: 0.0142433
+
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.014227   | 0.014356   | 0.014521   |   0.1 | 84.63
-Bond    | 2.4327e-05 | 5.1278e-05 | 8.6189e-05 |   0.0 |  0.30
+Pair    | 0.013911   | 0.014439   | 0.0147     |   0.3 | 86.18
+Bond    | 1.196e-05  | 4.4667e-05 | 8.5848e-05 |   0.0 |  0.27
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00067884 | 0.00079493 | 0.00099578 |   0.0 |  4.69
-Output  | 0.0011363  | 0.0012476  | 0.0013572  |   0.2 |  7.35
-Modify  | 3.5088e-05 | 3.8645e-05 | 4.4792e-05 |   0.0 |  0.23
-Other   |            | 0.0004741  |            |       |  2.79
+Comm    | 0.00060682 | 0.00082002 | 0.001342   |   0.0 |  4.89
+Output  | 0.00098235 | 0.0010281  | 0.0011458  |   0.2 |  6.14
+Modify  | 2.2946e-05 | 3.473e-05  | 4.2983e-05 |   0.0 |  0.21
+Other   |            | 0.0003885  |            |       |  2.32
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.water_dimer.hippo.1.test b/examples/amoeba/log.water_dimer.hippo.1.test
index a4d1c6b668..7ec0d856e7 100644
--- a/examples/amoeba/log.water_dimer.hippo.1.test
+++ b/examples/amoeba/log.water_dimer.hippo.1.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.006 seconds
+  read_data CPU = 0.008 seconds
 
 # force field
 
@@ -99,7 +99,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.15 | 49.15 | 49.15 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
         10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
@@ -111,33 +111,32 @@ Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
         70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
         80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
         90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000122127 0.0207713
-  Repls  time: 0.000661596 11.2524
-  Disp   time: 0.000406536 6.91434
-  Mpole  time: 0.00103934 17.677
-  Induce time: 0.00224082 38.1118
-  Polar  time: 0.00123925 21.0772
-  Qxfer  time: 0.000164716 2.80148
-  Total  time: 0.00587961
-
        100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
-Loop time of 0.00703205 on 1 procs for 100 steps with 6 atoms
+Loop time of 0.00568827 on 1 procs for 100 steps with 6 atoms
 
-Performance: 1228.660 ns/day, 0.020 hours/ns, 14220.604 timesteps/s
-94.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 1518.916 ns/day, 0.016 hours/ns, 17580.041 timesteps/s
+76.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.00011293 0.024348
+  Repulse time: 0.000604058 13.0236
+  Disp    time: 0.000336908 7.26382
+  Mpole   time: 0.000853828 18.4087
+  Induce  time: 0.00158723 34.2211
+  Polar   time: 0.000996193 21.4782
+  Qxfer   time: 0.000142246 3.06686
+  Total   time: 0.00463817
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0059768  | 0.0059768  | 0.0059768  |   0.0 | 84.99
-Bond    | 9.2998e-05 | 9.2998e-05 | 9.2998e-05 |   0.0 |  1.32
+Pair    | 0.0046663  | 0.0046663  | 0.0046663  |   0.0 | 82.03
+Bond    | 7.8168e-05 | 7.8168e-05 | 7.8168e-05 |   0.0 |  1.37
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.7052e-05 | 1.7052e-05 | 1.7052e-05 |   0.0 |  0.24
-Output  | 0.00082231 | 0.00082231 | 0.00082231 |   0.0 | 11.69
-Modify  | 5.0238e-05 | 5.0238e-05 | 5.0238e-05 |   0.0 |  0.71
-Other   |            | 7.262e-05  |            |       |  1.03
+Comm    | 1.3206e-05 | 1.3206e-05 | 1.3206e-05 |   0.0 |  0.23
+Output  | 0.00084402 | 0.00084402 | 0.00084402 |   0.0 | 14.84
+Modify  | 3.8896e-05 | 3.8896e-05 | 3.8896e-05 |   0.0 |  0.68
+Other   |            | 4.77e-05   |            |       |  0.84
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_dimer.hippo.4.test b/examples/amoeba/log.water_dimer.hippo.4.test
index 6283896e4f..cd0767ae54 100644
--- a/examples/amoeba/log.water_dimer.hippo.4.test
+++ b/examples/amoeba/log.water_dimer.hippo.4.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
+  read_data CPU = 0.009 seconds
 
 # force field
 
@@ -55,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
+  special bonds CPU = 0.001 seconds
 
 # thermo output
 
@@ -99,7 +99,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.18 | 49.31 | 49.44 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
         10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
@@ -111,33 +111,32 @@ Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
         70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
         80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
         90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.00050652 0.0494826
-  Repls  time: 0.00054788 5.35232
-  Disp   time: 9.848e-05 0.962064
-  Mpole  time: 0.000949974 9.28042
-  Induce time: 0.00725514 70.8764
-  Polar  time: 0.000826552 8.0747
-  Qxfer  time: 4.75238e-05 0.464266
-  Total  time: 0.0102363
-
        100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
-Loop time of 0.0126885 on 4 procs for 100 steps with 6 atoms
+Loop time of 0.0133873 on 4 procs for 100 steps with 6 atoms
 
-Performance: 680.931 ns/day, 0.035 hours/ns, 7881.149 timesteps/s
-98.0% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 645.386 ns/day, 0.037 hours/ns, 7469.744 timesteps/s
+98.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000581606 0.0545512
+  Repulse time: 0.000622984 5.84322
+  Disp    time: 0.000115637 1.0846
+  Mpole   time: 0.000994723 9.32991
+  Induce  time: 0.00737161 69.1413
+  Polar   time: 0.00091816 8.61179
+  Qxfer   time: 5.1997e-05 0.487701
+  Total   time: 0.0106617
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.010297   | 0.010486   | 0.01066    |   0.1 | 82.64
-Bond    | 1.5435e-05 | 3.8769e-05 | 6.9606e-05 |   0.0 |  0.31
+Pair    | 0.010579   | 0.010896   | 0.011085   |   0.2 | 81.39
+Bond    | 1.3578e-05 | 4.3855e-05 | 7.6592e-05 |   0.0 |  0.33
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00054274 | 0.00075815 | 0.00091745 |   0.0 |  5.98
-Output  | 0.00089374 | 0.00097565 | 0.0010809  |   0.0 |  7.69
-Modify  | 2.4069e-05 | 3.143e-05  | 3.8898e-05 |   0.0 |  0.25
-Other   |            | 0.0003984  |            |       |  3.14
+Comm    | 0.00058533 | 0.00080957 | 0.0011064  |   0.0 |  6.05
+Output  | 0.0011175  | 0.0011761  | 0.0013051  |   0.2 |  8.78
+Modify  | 2.4304e-05 | 3.4805e-05 | 4.2149e-05 |   0.0 |  0.26
+Other   |            | 0.0004266  |            |       |  3.19
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.water_hexamer.amoeba.1.test b/examples/amoeba/log.water_hexamer.amoeba.1.test
index a866e00da6..5cfdcf9338 100644
--- a/examples/amoeba/log.water_hexamer.amoeba.1.test
+++ b/examples/amoeba/log.water_hexamer.amoeba.1.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.006 seconds
+  read_data CPU = 0.009 seconds
 
 # force field
 
@@ -96,7 +96,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.53 | 49.53 | 49.53 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
         10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
@@ -108,31 +108,30 @@ Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
         70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
         80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
         90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000317854 0.00755342
-  Hal    time: 0.00509951 12.1184
-  Mpole  time: 0.0045403 10.7895
-  Induce time: 0.0205332 48.7946
-  Polar  time: 0.0115735 27.503
-  Total  time: 0.0420808
-
        100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
-Loop time of 0.0436474 on 1 procs for 100 steps with 18 atoms
+Loop time of 0.0438592 on 1 procs for 100 steps with 18 atoms
 
-Performance: 197.950 ns/day, 0.121 hours/ns, 2291.090 timesteps/s
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 196.994 ns/day, 0.122 hours/ns, 2280.022 timesteps/s
+95.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000324764 0.00770058
+  Hal     time: 0.00500441 11.8661
+  Mpole   time: 0.00442974 10.5035
+  Induce  time: 0.0210286 49.8617
+  Polar   time: 0.0113696 26.9588
+  Total   time: 0.042174
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.042165   | 0.042165   | 0.042165   |   0.0 | 96.60
-Bond    | 0.00020639 | 0.00020639 | 0.00020639 |   0.0 |  0.47
+Pair    | 0.042221   | 0.042221   | 0.042221   |   0.0 | 96.26
+Bond    | 0.00021632 | 0.00021632 | 0.00021632 |   0.0 |  0.49
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.9457e-05 | 1.9457e-05 | 1.9457e-05 |   0.0 |  0.04
-Output  | 0.0011074  | 0.0011074  | 0.0011074  |   0.0 |  2.54
-Modify  | 7.3538e-05 | 7.3538e-05 | 7.3538e-05 |   0.0 |  0.17
-Other   |            | 7.545e-05  |            |       |  0.17
+Comm    | 1.6322e-05 | 1.6322e-05 | 1.6322e-05 |   0.0 |  0.04
+Output  | 0.0012472  | 0.0012472  | 0.0012472  |   0.0 |  2.84
+Modify  | 7.9638e-05 | 7.9638e-05 | 7.9638e-05 |   0.0 |  0.18
+Other   |            | 7.889e-05  |            |       |  0.18
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_hexamer.amoeba.4.test b/examples/amoeba/log.water_hexamer.amoeba.4.test
index 9bc98e71cf..3a27656e78 100644
--- a/examples/amoeba/log.water_hexamer.amoeba.4.test
+++ b/examples/amoeba/log.water_hexamer.amoeba.4.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -55,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
+  special bonds CPU = 0.000 seconds
 
 # thermo output
 
@@ -97,7 +97,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.56 | 49.56 | 49.56 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
         10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
@@ -109,31 +109,30 @@ Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
         70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
         80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
         90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000876489 0.0216648
-  Hal    time: 0.0012315 3.04398
-  Mpole  time: 0.00349354 8.63522
-  Induce time: 0.0293642 72.5816
-  Polar  time: 0.00547642 13.5365
-  Total  time: 0.0404569
-
        100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
-Loop time of 0.0431834 on 4 procs for 100 steps with 18 atoms
+Loop time of 0.0405754 on 4 procs for 100 steps with 18 atoms
 
-Performance: 200.077 ns/day, 0.120 hours/ns, 2315.706 timesteps/s
-97.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 212.937 ns/day, 0.113 hours/ns, 2464.547 timesteps/s
+98.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000756446 0.0198927
+  Hal     time: 0.00120064 3.15739
+  Mpole   time: 0.00338295 8.89637
+  Induce  time: 0.0273688 71.9733
+  Polar   time: 0.00530425 13.9489
+  Total   time: 0.0380263
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.040628   | 0.040702   | 0.04082    |   0.0 | 94.25
-Bond    | 7.2822e-05 | 9.4953e-05 | 0.00011572 |   0.0 |  0.22
+Pair    | 0.03816    | 0.038221   | 0.038312   |   0.0 | 94.20
+Bond    | 7.0759e-05 | 8.5222e-05 | 0.00010449 |   0.0 |  0.21
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00067844 | 0.00088282 | 0.0010398  |   0.0 |  2.04
-Output  | 0.0010464  | 0.0010868  | 0.0011886  |   0.2 |  2.52
-Modify  | 4.2857e-05 | 5.2307e-05 | 6.3734e-05 |   0.0 |  0.12
-Other   |            | 0.0003646  |            |       |  0.84
+Comm    | 0.00065721 | 0.00081724 | 0.00093857 |   0.0 |  2.01
+Output  | 0.0010275  | 0.0010663  | 0.0011758  |   0.2 |  2.63
+Modify  | 3.3884e-05 | 4.422e-05  | 5.7037e-05 |   0.0 |  0.11
+Other   |            | 0.000341   |            |       |  0.84
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/amoeba/log.water_hexamer.hippo.1.test b/examples/amoeba/log.water_hexamer.hippo.1.test
index a11319fd33..15d107a11b 100644
--- a/examples/amoeba/log.water_hexamer.hippo.1.test
+++ b/examples/amoeba/log.water_hexamer.hippo.1.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.006 seconds
+  read_data CPU = 0.007 seconds
 
 # force field
 
@@ -98,7 +98,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.1 | 49.1 | 49.1 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
         10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
@@ -110,33 +110,32 @@ Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
         70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
         80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
         90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000259847 0.00745584
-  Repls  time: 0.00547792 15.7179
-  Disp   time: 0.00244273 7.00898
-  Mpole  time: 0.00635244 18.2272
-  Induce time: 0.0119383 34.2547
-  Polar  time: 0.00698809 20.051
-  Qxfer  time: 0.00138825 3.98334
-  Total  time: 0.0348515
-
        100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
-Loop time of 0.0363248 on 1 procs for 100 steps with 18 atoms
+Loop time of 0.0399433 on 1 procs for 100 steps with 18 atoms
 
-Performance: 237.854 ns/day, 0.101 hours/ns, 2752.942 timesteps/s
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 216.307 ns/day, 0.111 hours/ns, 2503.548 timesteps/s
+92.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000295019 0.00770171
+  Repulse time: 0.00594736 15.5261
+  Disp    time: 0.00261218 6.81931
+  Mpole   time: 0.0069314 18.095
+  Induce  time: 0.013694 35.7492
+  Polar   time: 0.00744631 19.4392
+  Qxfer   time: 0.001375 3.58954
+  Total   time: 0.0383057
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.034944   | 0.034944   | 0.034944   |   0.0 | 96.20
-Bond    | 0.00016367 | 0.00016367 | 0.00016367 |   0.0 |  0.45
+Pair    | 0.038344   | 0.038344   | 0.038344   |   0.0 | 96.00
+Bond    | 0.00017707 | 0.00017707 | 0.00017707 |   0.0 |  0.44
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.8118e-05 | 1.8118e-05 | 1.8118e-05 |   0.0 |  0.05
-Output  | 0.0010588  | 0.0010588  | 0.0010588  |   0.0 |  2.91
-Modify  | 7.1169e-05 | 7.1169e-05 | 7.1169e-05 |   0.0 |  0.20
-Other   |            | 6.941e-05  |            |       |  0.19
+Comm    | 1.5549e-05 | 1.5549e-05 | 1.5549e-05 |   0.0 |  0.04
+Output  | 0.0012682  | 0.0012682  | 0.0012682  |   0.0 |  3.18
+Modify  | 7.0869e-05 | 7.0869e-05 | 7.0869e-05 |   0.0 |  0.18
+Other   |            | 6.745e-05  |            |       |  0.17
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_hexamer.hippo.4.test b/examples/amoeba/log.water_hexamer.hippo.4.test
index fa89631c2c..4b0d913edd 100644
--- a/examples/amoeba/log.water_hexamer.hippo.4.test
+++ b/examples/amoeba/log.water_hexamer.hippo.4.test
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.009 seconds
+  read_data CPU = 0.008 seconds
 
 # force field
 
@@ -55,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
+  special bonds CPU = 0.000 seconds
 
 # thermo output
 
@@ -99,7 +99,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.13 | 49.13 | 49.13 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
         10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
@@ -111,33 +111,32 @@ Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
         70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
         80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
         90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000745036 0.0228122
-  Repls  time: 0.00327392 10.0244
-  Disp   time: 0.000684259 2.09513
-  Mpole  time: 0.00435168 13.3244
-  Induce time: 0.0190657 58.3773
-  Polar  time: 0.00415392 12.7189
-  Qxfer  time: 0.000380552 1.16521
-  Total  time: 0.0326595
-
        100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
-Loop time of 0.0358657 on 4 procs for 100 steps with 18 atoms
+Loop time of 0.033787 on 4 procs for 100 steps with 18 atoms
 
-Performance: 240.899 ns/day, 0.100 hours/ns, 2788.181 timesteps/s
+Performance: 255.719 ns/day, 0.094 hours/ns, 2959.715 timesteps/s
 99.9% CPU use with 4 MPI tasks x no OpenMP threads
 
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000724905 0.0236438
+  Repulse time: 0.00306516 9.99746
+  Disp    time: 0.000637502 2.07931
+  Mpole   time: 0.00397577 12.9676
+  Induce  time: 0.0181268 59.123
+  Polar   time: 0.00377543 12.3141
+  Qxfer   time: 0.000349256 1.13915
+  Total   time: 0.0306594
+
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.032583   | 0.03291    | 0.033445   |   0.2 | 91.76
-Bond    | 5.6993e-05 | 8.0508e-05 | 9.8801e-05 |   0.0 |  0.22
+Pair    | 0.030576   | 0.030875   | 0.031306   |   0.2 | 91.38
+Bond    | 6.4191e-05 | 7.956e-05  | 0.0001014  |   0.0 |  0.24
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00070037 | 0.0013312  | 0.0017469  |   1.1 |  3.71
-Output  | 0.0010287  | 0.0010873  | 0.0012054  |   0.2 |  3.03
-Modify  | 4.2091e-05 | 5.3037e-05 | 6.0581e-05 |   0.0 |  0.15
-Other   |            | 0.0004036  |            |       |  1.13
+Comm    | 0.00072972 | 0.0012341  | 0.0015501  |   1.0 |  3.65
+Output  | 0.0011293  | 0.0011806  | 0.0012922  |   0.2 |  3.49
+Modify  | 4.0541e-05 | 4.5677e-05 | 5.4304e-05 |   0.0 |  0.14
+Other   |            | 0.0003717  |            |       |  1.10
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1

From 75c0287024487f2ba375157e5b7c7fcc8c589724 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 24 May 2022 16:59:27 -0600
Subject: [PATCH 207/585] modify example input and output files

---
 examples/amoeba/dump.ubi.1.test               | 19492 ----------------
 examples/amoeba/dump.ubi.32.test              | 19492 ----------------
 examples/amoeba/dump.water_box.amoeba.1.test  |  7227 ------
 examples/amoeba/dump.water_box.amoeba.32.test |  7227 ------
 examples/amoeba/dump.water_box.hippo.1.test   |  7227 ------
 examples/amoeba/dump.water_box.hippo.32.test  |  7227 ------
 .../amoeba/dump.water_dimer.amoeba.1.test     |   165 -
 .../amoeba/dump.water_dimer.amoeba.4.test     |   165 -
 examples/amoeba/dump.water_dimer.hippo.1.test |   165 -
 examples/amoeba/dump.water_dimer.hippo.4.test |   165 -
 .../amoeba/dump.water_hexamer.amoeba.1.test   |   297 -
 .../amoeba/dump.water_hexamer.amoeba.4.test   |   297 -
 .../amoeba/dump.water_hexamer.hippo.1.test    |   297 -
 .../amoeba/dump.water_hexamer.hippo.4.test    |   297 -
 examples/amoeba/in.ubiquitin                  |     8 +-
 examples/amoeba/in.ubiquitin.test             |    56 -
 examples/amoeba/in.water_box.amoeba           |     2 +-
 examples/amoeba/in.water_box.amoeba.test      |    47 -
 examples/amoeba/in.water_box.hippo            |     2 +-
 examples/amoeba/in.water_box.hippo.test       |    47 -
 examples/amoeba/in.water_dimer.amoeba         |     2 +-
 examples/amoeba/in.water_dimer.amoeba.test    |    47 -
 examples/amoeba/in.water_dimer.hippo          |     2 +-
 examples/amoeba/in.water_dimer.hippo.test     |    47 -
 examples/amoeba/in.water_hexamer.amoeba       |     2 +-
 examples/amoeba/in.water_hexamer.amoeba.test  |    47 -
 examples/amoeba/in.water_hexamer.hippo        |     2 +-
 examples/amoeba/in.water_hexamer.hippo.test   |    47 -
 examples/amoeba/log.ubi.1                     |    48 +-
 examples/amoeba/log.ubi.1.test                |   162 -
 examples/amoeba/log.ubi.32                    |    48 +-
 examples/amoeba/log.ubi.32.test               |   162 -
 examples/amoeba/log.water_box.amoeba.1        |    45 +-
 examples/amoeba/log.water_box.amoeba.1.test   |   148 -
 examples/amoeba/log.water_box.amoeba.32       |    47 +-
 examples/amoeba/log.water_box.amoeba.32.test  |   148 -
 examples/amoeba/log.water_box.hippo.1         |    51 +-
 examples/amoeba/log.water_box.hippo.1.test    |   152 -
 examples/amoeba/log.water_box.hippo.32        |    49 +-
 examples/amoeba/log.water_box.hippo.32.test   |   152 -
 examples/amoeba/log.water_dimer.amoeba.1      |    43 +-
 examples/amoeba/log.water_dimer.amoeba.1.test |   149 -
 examples/amoeba/log.water_dimer.amoeba.4      |    43 +-
 examples/amoeba/log.water_dimer.amoeba.4.test |   149 -
 examples/amoeba/log.water_dimer.hippo.1       |    47 +-
 examples/amoeba/log.water_dimer.hippo.1.test  |   153 -
 examples/amoeba/log.water_dimer.hippo.4       |    45 +-
 examples/amoeba/log.water_dimer.hippo.4.test  |   153 -
 examples/amoeba/log.water_hexamer.amoeba.1    |    43 +-
 .../amoeba/log.water_hexamer.amoeba.1.test    |   148 -
 examples/amoeba/log.water_hexamer.amoeba.4    |    45 +-
 .../amoeba/log.water_hexamer.amoeba.4.test    |   149 -
 examples/amoeba/log.water_hexamer.hippo.1     |    45 +-
 .../amoeba/log.water_hexamer.hippo.1.test     |   152 -
 examples/amoeba/log.water_hexamer.hippo.4     |    47 +-
 .../amoeba/log.water_hexamer.hippo.4.test     |   153 -
 56 files changed, 327 insertions(+), 72547 deletions(-)
 delete mode 100644 examples/amoeba/dump.ubi.1.test
 delete mode 100644 examples/amoeba/dump.ubi.32.test
 delete mode 100644 examples/amoeba/dump.water_box.amoeba.1.test
 delete mode 100644 examples/amoeba/dump.water_box.amoeba.32.test
 delete mode 100644 examples/amoeba/dump.water_box.hippo.1.test
 delete mode 100644 examples/amoeba/dump.water_box.hippo.32.test
 delete mode 100644 examples/amoeba/dump.water_dimer.amoeba.1.test
 delete mode 100644 examples/amoeba/dump.water_dimer.amoeba.4.test
 delete mode 100644 examples/amoeba/dump.water_dimer.hippo.1.test
 delete mode 100644 examples/amoeba/dump.water_dimer.hippo.4.test
 delete mode 100644 examples/amoeba/dump.water_hexamer.amoeba.1.test
 delete mode 100644 examples/amoeba/dump.water_hexamer.amoeba.4.test
 delete mode 100644 examples/amoeba/dump.water_hexamer.hippo.1.test
 delete mode 100644 examples/amoeba/dump.water_hexamer.hippo.4.test
 delete mode 100644 examples/amoeba/in.ubiquitin.test
 delete mode 100644 examples/amoeba/in.water_box.amoeba.test
 delete mode 100644 examples/amoeba/in.water_box.hippo.test
 delete mode 100644 examples/amoeba/in.water_dimer.amoeba.test
 delete mode 100644 examples/amoeba/in.water_dimer.hippo.test
 delete mode 100644 examples/amoeba/in.water_hexamer.amoeba.test
 delete mode 100644 examples/amoeba/in.water_hexamer.hippo.test
 delete mode 100644 examples/amoeba/log.ubi.1.test
 delete mode 100644 examples/amoeba/log.ubi.32.test
 delete mode 100644 examples/amoeba/log.water_box.amoeba.1.test
 delete mode 100644 examples/amoeba/log.water_box.amoeba.32.test
 delete mode 100644 examples/amoeba/log.water_box.hippo.1.test
 delete mode 100644 examples/amoeba/log.water_box.hippo.32.test
 delete mode 100644 examples/amoeba/log.water_dimer.amoeba.1.test
 delete mode 100644 examples/amoeba/log.water_dimer.amoeba.4.test
 delete mode 100644 examples/amoeba/log.water_dimer.hippo.1.test
 delete mode 100644 examples/amoeba/log.water_dimer.hippo.4.test
 delete mode 100644 examples/amoeba/log.water_hexamer.amoeba.1.test
 delete mode 100644 examples/amoeba/log.water_hexamer.amoeba.4.test
 delete mode 100644 examples/amoeba/log.water_hexamer.hippo.1.test
 delete mode 100644 examples/amoeba/log.water_hexamer.hippo.4.test

diff --git a/examples/amoeba/dump.ubi.1.test b/examples/amoeba/dump.ubi.1.test
deleted file mode 100644
index 743c5e68dc..0000000000
--- a/examples/amoeba/dump.ubi.1.test
+++ /dev/null
@@ -1,19492 +0,0 @@
-ITEM: TIMESTEP
-0
-ITEM: NUMBER OF ATOMS
-9737
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 5.4990000000000002e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 9.9631 5.60476 0.008413 6.29384 29.5246 19.0744
-2 2 9.59585 5.61686 40.5223 49.6095 -15.082 -19.7261
-3 2 8.19009 6.07902 40.3725 -38.3002 -36.0401 31.6494
-4 3 7.228 5.27674 40.5663 25.6537 34.3003 -15.2325
-5 4 9.24854 5.32486 0.671238 -4.4712 -3.37565 -7.28982
-6 4 10.3108 6.54317 0.309331 -11.8382 -28.5043 -8.77497
-7 4 10.7093 4.95217 0.170763 9.79439 -2.80927 4.02983
-8 4 10.3426 6.38567 40.0332 -19.5644 -29.2331 3.89265
-9 2 9.77742 4.13431 39.9813 -28.2245 -12.7597 2.79543
-10 2 9.48564 3.81758 38.4974 43.5672 -24.1926 -8.96475
-11 5 10.1176 2.11667 38.0047 -9.19737 11.9016 12.5734
-12 2 9.21456 1.10205 39.2112 31.2522 23.9396 11.6177
-13 4 8.99594 3.48122 40.5964 28.5446 19.8656 -13.413
-14 4 10.8136 3.75653 40.1807 -3.6049 4.77507 7.99264
-15 4 10.0744 4.47991 37.8007 -16.03 7.55553 14.4224
-16 4 8.42529 3.84402 38.2863 -20.8998 9.83371 -6.83213
-17 4 9.47601 1.46641 40.2263 -2.07893 -1.87234 0.341628
-18 4 9.53146 0.065851 39.1813 1.34892 -20.4385 -9.90461
-19 4 8.1577 1.22135 39.0727 -30.8502 -1.48556 -5.54631
-20 1 8.07565 7.408 40.3203 38.3461 4.68909 -14.5778
-21 2 6.84679 8.08521 40.1985 -59.0929 12.5985 8.76694
-22 2 6.18936 7.48414 38.9048 -11.7821 0.575019 41.3478
-23 3 6.7346 7.67531 37.8418 13.9355 0.826162 -41.115
-24 4 8.95137 7.92937 40.1018 -13.7432 5.12585 4.7357
-25 4 6.17099 7.78674 41.0889 17.7478 9.29385 -16.8634
-26 2 7.04543 9.68435 40.1788 6.06779 -36.4281 36.3417
-27 2 5.78315 10.5437 40.1541 10.0153 13.6856 -31.2349
-28 2 4.87823 10.4891 38.8981 8.0898 32.2503 -21.0798
-29 3 5.10035 11.2936 37.9551 -6.38068 -25.249 23.2549
-30 1 3.78765 9.69754 38.9447 7.74282 -10.5609 -2.0448
-31 4 7.77413 9.91905 39.4336 6.93206 10.4159 -38.5359
-32 4 7.65159 10.0279 41.0787 -15.5363 -12.6708 -2.68622
-33 4 6.21166 11.5927 40.0353 -14.0103 -9.11046 14.0038
-34 4 5.24199 10.4471 41.1154 -6.90019 6.03163 0.39253
-35 4 3.64982 9.13451 39.798 -8.63839 -3.4701 -4.98201
-36 4 3.18526 9.53497 38.0983 12.4509 11.2825 18.2671
-37 1 5.03649 6.76821 39.0271 29.2025 12.626 -49.9624
-38 2 4.1742 6.30537 37.9199 2.45922 -5.77224 11.4432
-39 2 2.7281 6.64357 38.2301 -33.27 13.9739 -28.2234
-40 3 2.48558 7.27851 39.247 -7.20167 1.94081 18.2399
-41 4 4.56901 6.92293 39.8729 -36.0812 -3.10094 47.9009
-42 4 4.41115 6.93099 37.0362 4.08063 -6.87028 -11.6053
-43 2 4.30896 4.77224 37.6863 5.60806 -34.2262 -10.7438
-44 2 3.61194 3.83713 38.7945 21.7291 41.8848 -7.6362
-45 2 5.81981 4.32753 37.5156 -0.302636 -10.5955 -12.2236
-46 2 3.74184 2.37563 38.4472 -21.3499 -20.7746 -35.862
-47 4 3.79188 4.51145 36.7016 6.3754 10.432 9.00978
-48 4 2.54774 4.08441 38.8361 -15.7139 1.18722 1.17999
-49 4 4.01487 4.13828 39.7949 0.987415 -11.5324 -1.87366
-50 4 6.38959 4.49596 38.46 -5.87199 -9.93517 1.91854
-51 4 6.36771 4.97617 36.7815 -14.8228 -10.6264 -0.132465
-52 4 5.90888 3.19548 37.1534 1.72477 39.701 11.5881
-53 4 3.39383 2.18531 37.3739 6.37275 7.50384 16.1992
-54 4 3.10231 1.69487 39.022 -2.76045 -1.11045 15.6564
-55 4 4.76015 2.00007 38.4839 16.883 -5.45935 8.37891
-56 1 1.68415 6.36719 37.3348 37.2769 -12.9922 15.6035
-57 2 0.304736 6.65563 37.6783 -19.186 -35.7743 -0.468083
-58 2 54.3638 5.41499 37.39 23.5408 9.01503 -19.9847
-59 3 54.8016 4.481 36.67 -18.0502 12.9096 17.6943
-60 4 1.81134 5.6821 36.5646 -2.38907 6.77101 2.69516
-61 4 0.26398 6.68603 38.7911 -5.02605 17.0245 3.77253
-62 2 54.6928 7.87629 36.9427 9.14228 37.5998 28.2049
-63 2 0.656467 9.08157 36.7109 -0.0956801 -8.96924 -14.639
-64 2 1.56488 9.23116 35.5658 -28.7887 -16.4207 21.28
-65 2 0.518242 10.1807 37.599 12.0453 -33.0617 -42.3022
-66 2 2.2549 10.4284 35.3456 -0.685553 9.51875 21.9154
-67 2 1.26608 11.2953 37.3573 -6.55985 56.8791 72.0683
-68 2 2.14201 11.4551 36.3269 43.9558 24.4422 -61.5967
-69 4 53.8494 8.28091 37.614 11.6877 -9.2043 -14.6276
-70 4 54.1796 7.56606 36.0251 1.84695 0.514683 -15.8045
-71 4 1.67027 8.40603 34.832 -2.56062 3.42592 3.08894
-72 4 54.8243 10.1788 38.4192 -16.1978 -2.83683 23.7337
-73 4 2.90465 10.5398 34.4584 1.04403 1.06161 3.93542
-74 4 1.2044 12.0958 38.199 3.2453 -15.1518 -32.2206
-75 4 2.76002 12.4636 36.1598 -24.4207 -43.5556 11.8549
-76 1 53.0705 5.5478 37.8043 -13.4682 25.7632 10.8407
-77 2 51.945 4.63101 37.5291 33.8243 -29.5042 -37.7332
-78 2 50.7838 5.44293 36.986 4.21111 -0.422475 -19.7833
-79 3 50.2621 6.29965 37.7355 -1.55474 -12.1519 -25.7528
-80 4 52.801 6.45436 38.3333 3.61532 -42.2821 -15.9338
-81 4 52.3053 3.83112 36.7028 -14.0928 30.7972 24.0178
-82 2 51.5456 3.79903 38.7793 9.75018 1.06621 4.26496
-83 2 50.3519 2.79661 38.4832 35.7171 10.1602 1.47909
-84 2 52.8174 3.02556 39.2171 -10.4567 -30.55 12.3487
-85 4 51.3202 4.51835 39.6193 -10.3559 -7.38818 -7.14654
-86 4 50.5612 2.13754 37.5331 -9.75373 16.6535 26.894
-87 4 49.4557 3.43665 38.3668 -10.8276 -7.01925 -6.76558
-88 4 50.2008 2.17632 39.4156 -2.83245 -1.1989 -13.0752
-89 4 53.3224 3.52205 40.064 3.32837 5.49303 2.41605
-90 4 53.5736 2.86114 38.4382 5.5955 2.25759 -8.48168
-91 4 52.5769 1.98664 39.5815 -0.855844 10.0945 -0.110617
-92 1 50.4393 5.19673 35.6351 -19.7264 9.67141 42.9571
-93 2 49.1691 5.71413 35.1171 8.57247 21.8964 -7.76629
-94 2 48.0882 4.65728 35.3507 -19.9883 30.8425 14.9148
-95 3 48.2827 3.53875 34.9335 -4.48089 -38.0316 -8.70437
-96 4 50.7426 4.33028 35.1784 2.31221 -1.81777 -1.86606
-97 4 48.9711 6.6281 35.7521 -11.2206 -0.672417 -16.6265
-98 2 49.2032 6.03091 33.5236 -0.851856 65.2811 26.1578
-99 2 47.9587 6.87959 32.9935 21.6676 -24.5773 11.3759
-100 2 48.0434 7.32811 31.5002 51.7858 -12.5586 -5.19204
-101 2 48.2074 6.22405 30.3724 28.294 -23.2516 17.4346
-102 1 48.1983 6.77555 28.9911 -71.9632 -28.6889 -6.605
-103 4 49.3393 5.11986 33.0139 -2.20502 -45.3575 -27.512
-104 4 50.0955 6.63289 33.1892 -0.645528 -4.64769 17.8413
-105 4 47.8013 7.74388 33.6913 1.36166 0.224784 -7.99748
-106 4 47.0904 6.22572 33.1496 -13.2574 -0.904539 -3.87726
-107 4 49.004 7.98659 31.3992 -27.9616 -9.11626 3.58403
-108 4 47.1978 7.96127 31.27 -20.0009 14.5444 -5.73856
-109 4 47.5417 5.33248 30.4619 -18.467 18.3391 -3.45282
-110 4 49.1897 5.66674 30.5732 -8.59668 22.4275 -14.4147
-111 4 48.9982 7.27964 28.7313 27.9214 19.6218 -9.55881
-112 4 47.3685 7.40493 28.8518 27.8731 -11.8414 7.77703
-113 4 48.0065 6.08598 28.2169 17.275 11.5652 28.2934
-114 1 46.9206 5.03778 35.9702 10.3577 18.9682 5.15831
-115 2 45.6557 4.25932 36.0398 9.08885 -0.641191 -14.1305
-116 2 44.8836 4.39003 34.674 17.924 -7.95306 73.8288
-117 3 45.3111 5.13887 33.8455 4.25406 24.8458 -47.415
-118 4 46.9247 5.98842 36.4259 -8.42518 -21.6093 -9.66
-119 4 45.9322 3.16772 36.074 -4.07513 2.77881 8.35057
-120 2 44.7235 4.66099 37.2497 -7.79148 27.6424 25.8282
-121 3 44.4559 6.1146 37.2032 37.085 -18.356 15.5747
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-1902 6 2.23938 39.2705 23.5372 32.4488 -19.3396 -21.3039
-1903 4 2.96143 39.1072 24.212 -19.8533 -4.03587 -26.9428
-1904 4 2.57592 39.0525 22.6024 -11.4643 11.6849 46.2914
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-1913 4 45.2548 9.27624 9.44517 -6.37871 -3.09075 9.62419
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-1916 4 40.3439 32.3214 30.3816 0.770365 -10.1242 2.16071
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-1918 4 39.6852 32.0596 8.1252 -31.4186 4.60772 35.1501
-1919 4 38.2007 32.2042 8.75798 -9.66602 0.778467 -8.76952
-1920 6 29.7501 11.3103 40.3404 42.6438 -12.6008 -10.1865
-1921 4 29.0692 10.6634 40.5326 -1.99158 -8.72077 -0.363163
-1922 4 30.6164 10.7842 40.3158 -34.6338 15.486 -0.0451708
-1923 6 24.8345 19.8801 29.8412 -7.59088 37.7695 16.0848
-1924 4 24.9026 19.0378 30.268 -1.65451 -21.4471 9.48031
-1925 4 24.5694 20.5293 30.547 8.64688 -23.6335 -15.2845
-1926 6 50.0799 29.4689 2.86832 11.3398 7.37373 -14.0975
-1927 4 50.7937 29.3382 3.51213 -5.95266 6.62042 -8.33887
-1928 4 50.5172 29.4209 1.98721 -16.9062 -3.16045 21.5768
-1929 6 26.3158 13.2487 37.9516 44.6834 6.62304 1.7852
-1930 4 27.2667 13.2121 37.7291 -19.4356 -10.4808 -19.3263
-1931 4 26.4654 13.336 38.8817 -25.2145 10.5198 25.1195
-1932 6 24.3285 13.817 16.1492 -2.87417 -29.0242 -9.8062
-1933 4 24.8278 14.0306 16.9324 2.95884 13.8503 11.1204
-1934 4 24.1796 14.5912 15.6032 1.91347 13.6823 2.96602
-1935 6 21.9624 25.0824 8.00452 15.4008 12.078 14.6814
-1936 4 22.598 25.7039 7.58094 -6.50256 -15.9793 3.04336
-1937 4 22.4506 24.6482 8.74092 -7.92214 9.81208 -17.5113
-1938 6 50.1646 25.295 29.0323 7.20414 -13.325 -13.2678
-1939 4 50.9752 25.188 28.522 -3.46618 -9.57224 -11.582
-1940 4 50.4808 25.9292 29.6536 -4.58067 20.151 23.6328
-1941 6 23.186 6.81871 7.63171 8.52809 43.4321 -4.70249
-1942 4 24.005 7.36604 7.81791 -26.2659 -19.6382 -4.15731
-1943 4 22.4749 7.49932 7.50679 12.9101 -23.886 0.0924589
-1944 6 6.93738 5.85096 20.8328 -1.25739 23.0019 -5.42089
-1945 4 7.49016 6.65136 20.6793 -8.05782 -22.0664 2.33926
-1946 4 6.43567 5.73489 20.0135 6.68134 -11.6114 -0.0369962
-1947 6 25.4027 39.7503 23.9523 -6.31967 32.2782 -31.5462
-1948 4 25.6215 38.8259 24.0292 3.86532 -10.8289 -5.32001
-1949 4 25.5293 40.0494 22.9984 1.78505 -20.5244 33.6821
-1950 6 10.8465 30.682 2.12076 -14.9417 -4.95607 29.3443
-1951 4 9.91334 30.8811 2.27771 3.65307 -4.25506 9.47201
-1952 4 11.0492 31.2188 1.38489 10.4343 12.2811 -36.8692
-1953 6 23.0846 40.5263 40.0577 -14.1833 12.856 -13.2149
-1954 4 23.7732 40.7716 39.4116 -4.4893 -4.99974 3.24897
-1955 4 22.2685 41.0049 39.7737 14.5189 -12.3092 -2.05606
-1956 6 29.2062 28.3669 37.5673 -46.9973 46.4688 -26.4511
-1957 4 28.2092 28.447 37.3765 47.4284 -5.55714 9.99444
-1958 4 29.3363 27.5265 37.9547 9.31284 -31.0764 15.334
-1959 6 1.86163 12.1711 18.0765 -5.91003 5.49035 -5.71632
-1960 4 2.55659 11.9166 18.6527 25.6221 -14.4574 8.12849
-1961 4 1.26079 12.5379 18.7153 -20.6967 6.08864 -3.03965
-1962 6 35.8475 14.1052 8.57203 -21.6385 -0.893463 -33.3774
-1963 4 35.1968 13.4152 8.63145 -9.00219 -13.9675 31.2536
-1964 4 35.5915 14.3843 7.67264 23.8052 12.2531 2.11843
-1965 6 9.47935 39.8135 37.5891 59.0759 6.31763 -30.1219
-1966 4 10.4266 39.6693 37.2666 -35.8633 -8.68454 26.4626
-1967 4 9.26489 40.5592 37.0217 -20.4655 -4.29881 5.22341
-1968 6 3.55142 30.3339 19.2713 -4.86381 -1.52132 15.3498
-1969 4 4.33638 30.9045 19.2209 2.57405 -7.87202 3.73908
-1970 4 3.61239 29.7873 20.0935 6.99099 14.0083 -17.3235
-1971 6 36.3358 32.3745 17.56 -88.747 -21.2483 -18.3477
-1972 4 37.1123 32.7301 17.855 71.5568 29.0637 22.2427
-1973 4 36.4955 31.7908 16.8209 7.92507 -6.87638 -5.35096
-1974 6 22.0663 24.5107 41.4102 10.2987 16.3962 12.7497
-1975 4 21.8202 25.2352 0.099599 7.35269 -2.74787 -1.24985
-1976 4 21.4331 24.5495 40.7007 -15.7672 -0.145359 -12.6123
-1977 6 45.7559 15.6146 11.6534 9.54961 -0.52573 -11.8143
-1978 4 46.6616 15.9476 11.7359 -2.85604 3.39399 3.95489
-1979 4 45.8337 14.6574 11.6049 5.18085 -12.4794 -2.56515
-1980 6 22.3677 20.3608 16.0248 -8.43349 0.762232 -3.33301
-1981 4 21.8453 20.4382 16.8206 -16.1556 -9.64869 10.2413
-1982 4 23.0114 21.0388 16.1556 20.3116 20.3082 3.24798
-1983 6 25.8272 25.7408 18.9039 -4.38174 23.1082 -8.64826
-1984 4 25.2526 26.4897 18.6396 10.1677 -11.9346 2.39614
-1985 4 25.327 25.3554 19.6213 -1.60311 -10.6753 3.35926
-1986 6 35.3217 34.2027 33.2895 -15.2368 -41.9721 4.95923
-1987 4 35.4982 35.1152 33.2737 3.10328 43.0158 -1.14622
-1988 4 34.4946 34.1251 33.8 0.780353 -3.85018 -10.6306
-1989 6 39.2773 17.1161 17.3873 -13.1248 -32.2738 -8.05101
-1990 4 39.9918 17.6798 17.5739 28.094 23.6652 8.23643
-1991 4 38.688 17.6273 16.829 -11.1713 3.07886 5.75329
-1992 6 0.390078 14.9382 21.7871 11.1367 4.76555 -0.935352
-1993 4 54.4387 14.8735 21.5807 -4.47162 2.48431 -1.07762
-1994 4 0.539841 14.2564 22.4568 -0.558284 -6.24417 -4.29591
-1995 6 15.9777 23.2264 17.7728 8.65625 13.1041 -6.34263
-1996 4 15.4566 22.9884 16.9791 5.52796 1.00784 5.82867
-1997 4 16.2806 24.159 17.6616 -10.6082 -13.1932 5.11686
-1998 6 5.23931 11.1231 17.5575 35.8701 -10.5445 17.9772
-1999 4 4.9182 10.2425 17.6538 -30.0926 -10.858 -8.95801
-2000 4 6.0864 10.9521 18.0214 -7.64643 27.0942 -5.06777
-2001 6 9.32885 36.7248 13.2722 18.9931 -22.2768 -8.23823
-2002 4 9.60165 35.7781 13.2295 -3.69965 14.6724 -0.704445
-2003 4 9.76236 37.1699 12.5317 -7.58045 -2.70049 0.515103
-2004 6 25.4778 33.5648 0.584885 -10.5355 67.2754 -12.4068
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-2006 4 26.086 33.1118 1.1181 20.4991 -31.2317 29.3626
-2007 6 17.3118 24.383 31.3319 -1.28664 6.54307 -2.76395
-2008 4 17.7194 25.1777 30.9449 -5.40799 -4.17061 0.343513
-2009 4 16.6541 24.6578 31.9842 -4.89885 3.77294 -0.581941
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-2012 4 49.6536 32.9735 27.676 -15.0266 -0.0998574 -2.84245
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-2014 4 3.23226 37.3187 16.1136 -7.03488 -2.64717 4.42174
-2015 4 1.90002 37.4962 16.9584 8.86323 8.39289 12.7736
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-9730 4 2.19606 26.2295 13.9488 0.235583 -10.4047 3.43352
-9731 4 2.56841 27.1544 12.7597 2.10867 -4.70259 8.20201
-9732 6 37.3318 18.2771 2.1863 -11.4974 3.81579 3.71073
-9733 4 37.5653 17.6745 1.47223 -1.7687 -9.97531 1.83125
-9734 4 36.746 18.9091 1.7765 -5.93566 5.03593 -3.95155
-9735 6 24.9999 10.057 0.434977 -12.0635 -2.74649 0.799886
-9736 4 24.3308 10.4048 41.7106 3.78591 -9.33137 12.164
-9737 4 24.5954 9.37599 1.02184 5.69483 17.6459 -16.041
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-9737
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 5.4990000000000002e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 9.97007 5.59928 0.0158605 6.82717 25.1566 0.173859
-2 2 9.62356 5.56404 40.5109 2.42388 15.8202 -17.9785
-3 2 8.17494 6.05177 40.4142 55.7411 37.9916 -4.02595
-4 3 7.24177 5.30408 40.552 -31.6102 -16.3698 1.50252
-5 4 9.18703 5.26911 0.576869 6.09491 -0.0281501 2.37507
-6 4 10.258 6.55078 0.333037 -13.6694 -25.1619 -9.93433
-7 4 10.7495 5.00053 0.227298 4.73684 -5.2578 1.97242
-8 4 10.3453 6.24708 39.9044 -16.4644 -11.4072 20.4818
-9 2 9.76873 4.13927 39.9675 -11.4588 -40.6165 34.779
-10 2 9.50273 3.78744 38.4932 15.666 28.6261 8.68394
-11 5 10.1133 2.12508 38.0108 0.295651 13.5297 3.11239
-12 2 9.21855 1.10832 39.2168 14.7368 7.58368 -1.20954
-13 4 9.08721 3.4839 40.6484 10.5431 15.7462 -21.5186
-14 4 10.7894 3.80905 40.2705 3.27862 -1.66199 -9.78219
-15 4 9.96352 4.6291 37.9056 6.4614 -19.967 -0.497951
-16 4 8.45197 3.92389 38.2658 -20.9649 -8.28542 -1.62155
-17 4 9.45855 1.42591 40.2577 0.123087 -4.74543 -3.47868
-18 4 9.48787 0.0601841 39.0477 5.23249 -11.9374 1.58081
-19 4 8.1518 1.18086 39.043 -21.148 5.31153 -2.14239
-20 1 8.09229 7.41048 40.3029 -14.2332 10.7223 -5.89196
-21 2 6.79937 8.10304 40.1889 5.24089 -19.8495 27.4218
-22 2 6.18195 7.49232 38.9365 0.114954 6.75236 -38.7125
-23 3 6.7427 7.67352 37.8124 -12.8129 -5.94191 21.2876
-24 4 8.91546 8.03754 40.1502 -4.33809 -15.705 2.93584
-25 4 6.18636 7.83053 41.1247 8.71228 4.86543 -21.2479
-26 2 7.05427 9.64124 40.1755 -39.1485 4.05492 14.7867
-27 2 5.78354 10.5475 40.1236 1.30256 17.7056 10.1762
-28 2 4.88546 10.5193 38.8862 -3.79578 -25.0164 33.8013
-29 3 5.09523 11.2746 37.9701 4.75276 20.2207 -26.2166
-30 1 3.8145 9.69296 38.9578 -10.6259 3.8922 -22.0733
-31 4 7.59986 9.93872 39.279 22.1314 0.316188 -7.87442
-32 4 7.59095 9.90263 41.1476 2.09094 2.02455 -19.3111
-33 4 6.10317 11.6308 40.2015 3.5236 -15.0099 -9.27626
-34 4 5.16114 10.4864 41.0336 -3.30627 -13.4665 3.57605
-35 4 3.54863 9.07856 39.7488 8.69916 3.95403 -0.745788
-36 4 3.18874 9.68238 38.1158 12.5738 1.24403 17.0425
-37 1 5.02604 6.79083 39.0278 7.4524 -0.797845 -45.9123
-38 2 4.17847 6.29332 37.9221 -3.7942 -15.2224 -3.95324
-39 2 2.69747 6.67222 38.2029 32.4064 16.6491 21.8024
-40 3 2.47317 7.27763 39.2627 -13.9875 -5.03172 -5.20453
-41 4 4.49693 6.75941 39.8611 -16.5463 3.77927 46.4214
-42 4 4.45927 6.7815 36.9606 1.68834 7.22657 1.16434
-43 2 4.32357 4.73766 37.6872 -14.444 16.6417 -7.09057
-44 2 3.62009 3.87951 38.7772 14.6644 -34.8859 1.43809
-45 2 5.79989 4.34797 37.5209 14.6689 -37.6664 -23.8861
-46 2 3.73665 2.34984 38.4383 -15.0607 27.3941 -9.62179
-47 4 3.8042 4.58537 36.6865 5.44811 -8.07725 9.84866
-48 4 2.54132 4.09064 38.8487 -7.82462 7.38089 1.0406
-49 4 4.05844 4.00808 39.8052 -1.99007 7.91776 -7.51683
-50 4 6.34139 4.39198 38.494 2.7915 9.59572 -3.8015
-51 4 6.26587 4.94741 36.6895 -0.816692 -0.0793993 15.4171
-52 4 5.96503 3.2496 37.1567 -11.5696 29.092 9.48874
-53 4 3.39623 2.18998 37.357 4.41378 -5.40883 18.8177
-54 4 3.12239 1.76276 39.1489 -5.35757 -4.6989 -2.16583
-55 4 4.76682 2.00075 38.5743 10.6291 -5.64517 -2.52342
-56 1 1.71265 6.3536 37.3575 -33.5913 -12.5481 -9.77554
-57 2 0.284755 6.62158 37.6816 12.6554 33.7668 -4.20076
-58 2 54.3822 5.43344 37.3699 -27.7691 3.87457 8.29319
-59 3 54.7838 4.49252 36.6867 3.01204 -3.04336 -3.37779
-60 4 1.82497 5.72672 36.5372 4.10411 3.68048 5.38879
-61 4 0.194803 6.88576 38.7694 2.48378 -12.979 2.09758
-62 2 54.7189 7.90551 36.9466 -7.72609 -12.13 5.61678
-63 2 0.656639 9.069 36.6919 -2.01357 8.03554 13.9604
-64 2 1.52683 9.2194 35.5966 7.55435 5.75852 -14.6577
-65 2 0.515029 10.1503 37.577 28.0972 23.5099 -14.6501
-66 2 2.25128 10.4257 35.3726 -4.96866 -39.5758 -10.6477
-67 2 1.27413 11.3326 37.3973 2.53894 16.486 1.64204
-68 2 2.1477 11.4375 36.2812 10.2448 65.1187 39.3263
-69 4 53.8018 8.25583 37.5371 13.1335 -2.90056 -11.9634
-70 4 54.3208 7.62968 35.9579 -2.73912 -6.0948 -8.85904
-71 4 1.62786 8.40831 34.848 -1.08621 1.70246 3.68663
-72 4 54.8519 10.113 38.4282 -15.3846 -1.92761 17.9785
-73 4 2.932 10.5406 34.5118 -0.192368 -3.19302 0.526177
-74 4 1.1987 12.2443 38.1226 0.692592 -32.2473 -20.0357
-75 4 2.79857 12.4271 36.2097 -23.9561 -41.0367 -3.09354
-76 1 53.0712 5.5328 37.7893 -5.57771 32.7805 23.2413
-77 2 51.973 4.62909 37.5111 5.69369 -27.8287 -42.174
-78 2 50.7933 5.44178 36.9635 6.83138 2.9595 14.8019
-79 3 50.2601 6.28483 37.7029 -2.00888 -3.43203 -15.9694
-80 4 52.7232 6.34215 38.4237 19.8206 -30.3225 -23.0649
-81 4 52.294 3.8899 36.6472 -5.7065 17.91 27.0613
-82 2 51.558 3.79481 38.7755 -4.51595 7.33433 1.21121
-83 2 50.3828 2.83682 38.5018 -9.13901 -44.4412 -29.5986
-84 2 52.8166 3.00155 39.2294 -15.7012 -7.04664 11.9409
-85 4 51.1774 4.47766 39.5861 12.1653 -0.853429 -2.8896
-86 4 50.5215 2.15128 37.5875 8.57056 17.9281 16.1392
-87 4 49.4053 3.30815 38.2892 0.50336 12.9055 3.57196
-88 4 50.1645 2.10956 39.3273 7.20165 10.7054 2.61524
-89 4 53.3305 3.56036 40.0335 2.85201 1.25263 3.90533
-90 4 53.556 2.88446 38.4204 4.77396 -6.45058 -3.13498
-91 4 52.5519 1.98529 39.6413 5.25091 8.27159 -2.68354
-92 1 50.4114 5.20625 35.6841 -20.1476 8.87025 -3.50293
-93 2 49.1688 5.73971 35.0966 -28.9774 8.99335 -1.66554
-94 2 48.0726 4.67952 35.3573 13.5632 -27.7837 -20.7653
-95 3 48.2724 3.51151 34.9309 -12.9152 20.0019 12.3092
-96 4 50.758 4.377 35.1895 1.67728 -2.63512 -1.50997
-97 4 48.8371 6.69602 35.5973 10.748 -7.18216 5.66994
-98 2 49.2038 6.04752 33.5367 10.0422 21.5226 29.5984
-99 2 47.9776 6.84135 32.9981 5.60977 17.6728 -19.5296
-100 2 48.06 7.31101 31.4919 41.3779 8.51018 8.58065
-101 2 48.2223 6.22581 30.3803 10.2277 10.7815 -8.37061
-102 1 48.1882 6.76889 29.0124 -44.0668 -20.3552 -6.98541
-103 4 49.2392 5.11894 32.9842 10.5057 -23.1259 -12.3022
-104 4 50.1653 6.62923 33.3927 -11.345 -5.02104 -10.4632
-105 4 47.825 7.77207 33.6051 2.48464 -5.23088 2.05035
-106 4 47.0343 6.2773 33.0942 -1.95432 -7.79908 6.21428
-107 4 48.9189 8.07819 31.4105 -13.7973 -19.6161 -0.159439
-108 4 47.1832 7.92091 31.2683 -17.7289 5.61577 -2.96622
-109 4 47.3306 5.536 30.4593 16.0468 -5.76301 1.4082
-110 4 49.2642 5.74618 30.4425 -24.8663 -4.45667 9.08666
-111 4 48.9827 7.28362 28.7526 29.3958 17.558 -6.10605
-112 4 47.3901 7.43056 28.8463 17.4375 -26.0151 1.0329
-113 4 48.1308 5.99149 28.2967 -4.23626 26.2635 18.8845
-114 1 46.923 5.03715 35.9679 -17.5656 23.7329 15.0201
-115 2 45.6707 4.26397 36.0383 7.41887 0.1342 36.2715
-116 2 44.9083 4.3955 34.7419 -9.99807 18.7078 -56.0122
-117 3 45.3082 5.1515 33.8118 -11.5681 -21.3087 27.1246
-118 4 46.8218 5.98238 36.4144 8.23522 -16.4135 -11.8728
-119 4 45.8989 3.17264 36.1884 2.80321 2.94058 -5.13324
-120 2 44.7401 4.70263 37.2808 -1.60464 -36.3649 -20.2774
-121 3 44.4616 6.07663 37.208 27.8602 32.4116 16.0792
-122 2 45.244 4.25605 38.6868 21.6281 49.2853 -20.5016
-123 4 43.7497 4.17807 37.1099 13.0537 7.54308 5.65065
-124 4 45.2592 6.57873 37.5303 -28.9412 -17.1189 -11.5145
-125 4 45.9129 5.11546 39.1089 -19.7485 -23.953 -1.10378
-126 4 45.8752 3.36487 38.6536 3.71139 -12.8851 -1.61893
-127 4 44.3595 4.03827 39.3021 -3.33201 1.23649 16.0156
-128 1 43.7613 3.66416 34.5997 13.2589 -16.0433 44.4251
-129 2 42.7828 3.62815 33.5465 18.9204 -1.21878 -42.6601
-130 2 41.7763 4.78741 33.7016 8.26701 -3.22526 52.4496
-131 3 41.2647 5.35582 32.7525 -2.05798 3.57411 -28.7638
-132 4 43.4932 3.04471 35.4154 4.99312 14.665 -20.8764
-133 4 43.36 3.79542 32.5266 -17.2288 -0.741434 30.8189
-134 2 42.0901 2.2209 33.4572 -3.06831 -30.079 -8.91003
-135 2 42.9343 0.899345 33.7586 6.86735 -2.69949 -8.81151
-136 2 42.2038 41.463 33.3849 1.50493 16.9918 14.9247
-137 2 44.2499 0.864187 32.9361 47.2855 12.5868 41.6398
-138 4 41.5678 2.05281 32.481 6.79941 12.0418 -2.16148
-139 4 41.2531 2.16469 34.1657 -6.29243 10.0771 8.19014
-140 4 43.198 0.869694 34.8519 -1.4112 0.953999 -4.44245
-141 4 42.8702 40.5903 33.6002 -4.10478 0.398246 -9.68788
-142 4 41.7896 41.4589 32.3582 7.27854 -3.68783 -7.38435
-143 4 41.3262 41.3063 34.0224 -6.75638 1.39507 6.42691
-144 4 44.0947 0.829251 31.8728 -5.75954 4.64229 -28.5029
-145 4 44.9396 41.8855 33.1737 -20.9549 12.1515 -1.19165
-146 4 44.9309 1.76601 33.2059 -22.5069 -20.3291 -10.4095
-147 1 41.5145 5.2236 34.9901 10.2672 4.08625 -51.0356
-148 2 40.6676 6.35891 35.268 -24.1778 -10.7223 -7.79527
-149 2 41.3691 7.72376 35.0974 2.95483 13.7574 -3.11119
-150 3 40.6975 8.75349 34.8431 -2.15612 -12.5202 3.44484
-151 4 41.8176 4.64617 35.7553 2.04542 -7.36824 24.1106
-152 4 39.8621 6.3427 34.4551 10.5786 9.41727 7.44594
-153 2 39.8405 6.1283 36.5756 19.8539 -2.67173 26.8296
-154 3 40.7601 5.89106 37.6735 -0.128972 20.3018 -14.678
-155 2 38.9248 4.89402 36.5497 -24.3083 -6.19306 -11.8519
-156 4 39.228 7.01129 36.8511 -0.372961 8.24506 -6.20484
-157 4 41.1549 6.75425 37.8536 -4.13097 -9.7211 -3.01543
-158 4 38.1722 4.94482 35.71 1.05658 9.14576 13.4136
-159 4 38.3953 4.71355 37.5213 -1.28546 9.2328 -6.30902
-160 4 39.3771 3.92967 36.3433 23.1336 -11.0543 -1.24287
-161 1 42.7302 7.8059 35.1562 3.49276 1.34371 4.78693
-162 2 43.5269 8.99303 34.9539 -8.19772 -21.7996 13.9087
-163 2 44.4646 9.39471 36.0778 41.0762 49.5413 -62.5687
-164 3 45.3993 10.2183 35.7654 -29.643 -36.0587 21.7786
-165 4 43.357 7.05719 35.4614 -7.13629 -15.5308 5.06399
-166 4 44.0803 8.92821 34.0189 14.2015 -9.60403 -10.8131
-167 4 42.9032 9.83742 34.7399 -16.6431 23.0824 1.78637
-168 1 44.28 8.95267 37.3076 -5.41717 -6.01048 56.4016
-169 2 45.1954 9.30059 38.3934 14.0544 9.09198 9.45122
-170 2 46.5736 8.71838 38.034 -4.40481 25.0392 4.24124
-171 3 46.7239 7.52665 37.7592 -2.06685 -10.8071 -7.31186
-172 4 43.4369 8.46722 37.66 -0.808029 1.80219 -13.797
-173 4 45.2932 10.4319 38.4595 -5.35026 -12.3633 -15.6489
-174 2 44.7775 8.83735 39.8303 19.1756 -23.9015 -7.23155
-175 2 45.4882 9.63492 40.9425 5.24315 -15.5914 27.8506
-176 2 45.0424 11.1143 41.0465 6.36216 -11.291 -10.339
-177 2 45.9827 11.9035 0.041605 38.3537 -2.96327 34.4916
-178 1 45.5586 13.2421 0.396463 -0.785075 15.3756 28.9492
-179 4 44.9912 7.72238 39.9953 -4.79728 17.8629 -7.78445
-180 4 43.7049 8.96345 39.9422 -22.2512 0.44531 4.07292
-181 4 46.5908 9.56019 40.8161 0.364544 3.82252 -6.52459
-182 4 45.3434 9.10335 0.0599805 -5.24686 13.9981 -23.7842
-183 4 44.0132 11.1324 41.4274 -10.2695 3.39123 6.70816
-184 4 44.9981 11.6023 40.04 1.8072 0.416607 6.15726
-185 4 47.0442 11.9436 41.5493 -17.6115 6.73335 -5.13538
-186 4 46.1824 11.4052 1.05233 -16.0491 -0.928483 -18.7699
-187 4 45.666 13.9003 41.5429 -6.15709 2.25656 -0.794581
-188 4 46.187 13.6261 1.17403 -31.6799 -14.737 -27.4943
-189 4 44.5482 13.2658 0.707841 33.0262 6.71149 -7.77427
-190 1 47.5786 9.61919 37.9975 -0.262725 18.6124 2.96873
-191 2 48.9681 9.33197 37.6414 -20.2336 1.72319 -17.1083
-192 2 49.7588 9.70622 38.88 39.5209 -76.7499 14.8721
-193 3 49.6145 10.763 39.4317 -9.44289 38.5374 13.5639
-194 4 47.4009 10.6083 38.3248 7.77058 -18.5649 -8.96176
-195 4 49.0172 8.23798 37.4216 9.46753 0.884559 0.506936
-196 2 49.3323 10.1282 36.3163 3.6714 0.82331 31.2642
-197 3 48.3563 9.85046 35.3281 -8.1318 -4.77519 -4.71381
-198 2 50.6865 9.72677 35.695 -19.0046 0.743943 -11.7808
-199 4 49.2557 11.2077 36.6021 8.67648 2.0602 -8.11811
-200 4 47.5419 10.2678 35.5977 -2.15846 0.170791 -0.678761
-201 4 50.8563 10.2671 34.7416 2.67544 8.24981 1.47477
-202 4 50.7066 8.66813 35.3754 2.1247 -7.47433 7.78713
-203 4 51.5309 9.954 36.3541 9.43429 -0.352141 7.40173
-204 1 50.5004 8.65755 39.48 -48.513 49.986 -45.0014
-205 2 51.0618 8.74392 40.7907 20.8089 -26.4742 28.5407
-206 2 52.5708 8.35776 40.7906 -32.7343 -31.0986 -30.3541
-207 3 52.9098 7.36002 40.1044 19.6712 31.5314 12.7437
-208 4 50.5882 7.8265 38.898 12.8881 -18.9119 10.2231
-209 4 50.9863 9.78895 41.141 -1.46865 8.60563 4.12328
-210 2 50.3037 7.79505 41.8358 -16.725 28.936 13.8764
-211 2 50.252 6.27959 41.4904 27.2589 15.6434 -4.64867
-212 2 48.8609 8.35011 0.225019 8.85004 14.588 -17.6069
-213 2 49.3953 5.42325 0.497373 -18.8945 7.05888 30.2377
-214 4 50.814 7.95159 0.918621 8.35305 -8.94958 -7.30269
-215 4 51.3186 5.93048 41.4774 -6.84536 -5.23847 5.64953
-216 4 49.9408 6.1608 40.4387 -8.33431 -3.05112 -5.55566
-217 4 48.166 7.96072 41.344 -1.46 7.63128 5.53427
-218 4 48.8165 9.51657 0.246026 0.467008 -30.2893 -0.065267
-219 4 48.5175 7.97406 1.21641 -4.07563 3.27994 -1.48455
-220 4 48.2983 5.58085 0.347667 5.50609 -0.627552 -5.84055
-221 4 49.5344 5.58322 1.60624 7.63779 5.91871 -13.4594
-222 4 49.5909 4.36583 0.361303 3.03099 -20.7712 -9.01704
-223 1 53.3669 9.15083 41.5136 39.5682 14.7354 5.79836
-224 2 54.8443 9.26777 41.6313 -32.7918 27.0996 3.53674
-225 2 0.372396 8.2907 0.722751 15.0567 -33.4937 20.6099
-226 3 54.8856 8.2259 1.87915 11.4238 -3.26125 -20.3466
-227 4 52.9167 9.73978 0.288924 -10.841 14.2188 11.5997
-228 4 0.25416 9.07559 40.636 9.98484 -5.7038 -17.1316
-229 2 0.351513 10.7152 0.19938 0.985642 14.1538 -10.6635
-230 3 54.4575 11.7797 41.7528 -11.3464 -18.6066 -9.73211
-231 2 1.66903 11.1049 41.4122 7.34382 -22.4378 -10.8926
-232 4 0.4803 10.8256 1.29559 2.15483 -15.9854 6.57991
-233 4 54.1789 12.1729 0.660397 -4.76608 7.18995 2.46446
-234 4 2.02372 12.0909 41.706 2.9877 17.6459 6.95349
-235 4 1.57896 11.139 40.2943 0.339955 -2.68366 6.65003
-236 4 2.50746 10.4017 41.6821 -7.50419 3.69742 -2.77337
-237 1 1.45709 7.55056 0.343709 0.783377 10.0466 -6.42735
-238 2 2.26763 6.65075 1.15078 -32.6055 -6.94536 -7.22798
-239 2 3.71498 6.9634 0.985171 49.9575 39.4499 -62.468
-240 3 4.16139 7.41516 41.7733 -24.7374 -20.1855 46.264
-241 4 1.86812 7.64334 41.3079 -3.10568 2.79536 2.39364
-242 4 2.02547 6.77359 2.21072 -7.15361 5.99983 10.1715
-243 2 1.97017 5.19949 0.677115 9.24237 23.8034 -8.70369
-244 2 0.525 4.76245 0.942436 -1.25511 -23.3688 27.6866
-245 2 0.292475 3.39123 0.300736 12.896 -21.1671 11.4366
-246 2 0.300138 4.59931 2.47443 -32.0383 1.7301 9.08136
-247 4 2.70003 4.54767 1.15632 6.2908 -16.3803 10.1517
-248 4 2.22696 5.13751 41.5068 -3.29253 -1.30987 -4.15087
-249 4 54.7656 5.47042 0.590489 -8.39992 14.3218 -15.0438
-250 4 54.2418 3.05018 0.328915 -13.2626 1.11831 3.00682
-251 4 0.884488 2.58096 0.823664 -4.50955 14.351 -5.98985
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-1822 4 45.253 14.8969 27.1759 8.39119 -6.85383 -0.732919
-1823 4 45.9575 14.0916 28.3529 -13.3622 13.2892 -14.7888
-1824 6 52.571 19.2551 0.894665 -6.12931 -19.318 2.27414
-1825 4 52.6102 19.199 41.8388 0.592413 0.00811024 1.08479
-1826 4 52.8129 20.1442 1.11528 6.55776 18.4237 2.43046
-1827 6 0.161625 18.5694 30.5785 -3.0227 0.535636 4.36465
-1828 4 0.968981 18.7291 30.0798 6.18464 -7.16445 -2.53371
-1829 4 54.7907 19.4514 30.677 -10.8229 5.89199 6.00525
-1830 6 17.6528 28.1849 1.96402 -7.28907 9.7522 11.2687
-1831 4 16.9769 28.8628 1.74785 9.23997 -9.27082 -2.31394
-1832 4 17.6006 28.1534 2.93661 3.56557 1.38454 -8.44201
-1833 6 22.5099 30.1653 5.01109 -1.02808 20.8676 -0.473944
-1834 4 23.1753 30.1014 4.30975 -2.49536 -9.56192 4.09657
-1835 4 22.058 29.3206 5.04766 -1.45363 -6.71999 -4.50103
-1836 6 11.4023 8.80853 17.6459 -26.9993 9.53928 -4.75555
-1837 4 11.8645 8.1762 18.2108 15.3222 4.18532 1.52515
-1838 4 11.9865 9.48216 17.2519 4.47877 -12.4161 10.2871
-1839 6 32.2917 3.59674 26.8117 35.3382 32.7507 -4.14644
-1840 4 31.8458 3.34967 26.0065 -10.4154 -4.5889 -14.8452
-1841 4 32.8806 4.37505 26.5671 -21.1848 -26.3524 0.379863
-1842 6 26.835 37.1568 15.6529 -0.874066 14.8773 29.2405
-1843 4 26.7488 37.4766 16.567 0.376185 8.65421 -15.6923
-1844 4 26.6891 36.2303 15.7909 -0.851881 -23.4278 -14.9094
-1845 6 22.9473 3.40289 22.286 14.7574 -3.5158 -4.23343
-1846 4 23.2792 2.98888 21.4515 -4.53852 7.92848 16.4552
-1847 4 23.7307 3.68139 22.8048 -11.9145 -5.32443 -10.4265
-1848 6 14.6269 28.2214 5.19572 6.06687 6.51489 2.87291
-1849 4 14.1454 28.1555 4.36712 -3.39073 -3.27129 -8.45242
-1850 4 14.2747 28.9991 5.64824 0.61258 -1.12864 1.62503
-1851 6 20.2538 37.2031 16.5466 -28.2562 5.81675 18.2866
-1852 4 21.1004 37.4666 16.2032 21.0823 8.59207 -3.85991
-1853 4 20.0754 37.7549 17.3418 4.82626 -5.93036 -10.2325
-1854 6 17.9544 28.5616 23.889 16.4449 -8.57642 -4.83649
-1855 4 18.808 28.1928 23.5683 -20.3084 2.86715 8.85187
-1856 4 17.2559 27.9215 23.6535 6.51898 5.694 -2.26134
-1857 6 33.646 24.2349 25.2286 -4.54069 1.10679 -14.8717
-1858 4 33.6591 23.269 25.0602 3.54988 10.512 10.2941
-1859 4 34.0237 24.3938 26.1034 0.864522 -9.38336 -2.59148
-1860 6 9.98122 17.6138 2.21344 7.43797 -27.5786 -7.49496
-1861 4 10.832 17.5317 1.73219 -10.6429 3.93943 7.97636
-1862 4 9.86311 16.7639 2.69719 0.409905 15.8492 -4.6087
-1863 6 24.3357 36.801 8.92185 2.98992 -6.60779 12.1866
-1864 4 24.0742 37.6409 8.56425 -5.30422 15.3919 -5.44039
-1865 4 24.7315 37 9.77917 -2.43549 -6.6012 -3.30269
-1866 6 14.4004 4.29557 27.7519 47.583 -3.32523 5.14754
-1867 4 15.335 4.40276 27.3948 -30.4143 -4.44284 13.8265
-1868 4 13.81 4.42145 27.0177 -13.2435 3.17509 -11.8406
-1869 6 13.214 25.4576 35.3169 -22.1271 -24.6319 4.29258
-1870 4 13.1587 25.1592 36.2444 11.1778 9.47444 -6.90086
-1871 4 12.4637 24.9943 34.8985 11.1514 12.2923 -1.08233
-1872 6 43.7301 33.1781 24.4042 -1.93578 -20.5981 16.0744
-1873 4 44.3223 32.959 25.1725 -10.0543 8.3706 -19.7015
-1874 4 44.0713 33.9344 23.9169 6.22405 5.02536 3.22562
-1875 6 6.9686 30.4099 7.14637 29.0056 7.39031 21.9321
-1876 4 6.75777 29.9621 7.98042 -5.17066 0.417247 -5.37485
-1877 4 6.23168 30.2842 6.57126 -23.4728 -6.8193 -11.7975
-1878 6 44.4308 39.4237 21.7855 -4.33275 0.914597 7.54549
-1879 4 43.8654 38.932 21.1541 10.179 9.64354 2.62582
-1880 4 45.001 40.0603 21.3196 -6.51882 -12.4268 -7.79327
-1881 6 1.18424 16.4398 24.9903 -32.4903 25.5998 2.59769
-1882 4 0.976951 16.9992 24.2076 17.4753 -17.2203 8.72915
-1883 4 0.385168 16.6115 25.5394 23.4019 -14.126 -4.16352
-1884 6 8.17355 33.8284 10.6836 -2.7688 -6.92624 14.1509
-1885 4 8.34263 33.4451 9.83813 20.7133 -1.8248 -25.0865
-1886 4 7.32622 33.4212 10.8229 -22.0824 -0.650197 20.9959
-1887 6 45.3734 15.866 40.492 8.57481 -12.1553 -4.93844
-1888 4 44.519 15.6937 40.0698 -0.240559 4.546 7.41406
-1889 4 45.2892 16.6061 41.0987 -5.95018 0.957053 0.609678
-1890 6 38.79 4.28815 15.8976 0.37918 -2.10791 -10.8791
-1891 4 39.6838 3.98516 16.099 -1.14178 2.00828 6.51653
-1892 4 38.4576 4.71748 16.7012 5.69678 -4.45181 -3.36891
-1893 6 21.0946 9.20757 23.9781 -15.5567 7.8487 -28.256
-1894 4 20.9171 8.74785 23.1381 12.0597 -4.77706 12.6228
-1895 4 20.522 9.98378 23.8483 8.03519 -2.74416 16.612
-1896 6 6.47513 36.1489 20.0112 1.62078 -0.443995 1.26518
-1897 4 5.91587 35.3892 19.7749 1.1588 6.62155 -0.72477
-1898 4 7.29927 35.7814 20.3561 -3.99682 -1.77997 -1.59627
-1899 6 17.7466 23.4563 11.2529 28.5847 -29.2717 26.027
-1900 4 17.0283 23.9723 10.9251 -27.3158 17.875 -1.49359
-1901 4 17.6201 23.2782 12.2162 -8.22502 9.28058 -23.7318
-1902 6 2.23619 39.2644 23.5388 49.8561 -28.1857 -22.6679
-1903 4 2.97831 38.9599 24.1359 -27.9038 8.524 -11.8523
-1904 4 2.61824 39.0932 22.6246 -22.7997 11.7085 33.9524
-1905 6 21.7216 10.3211 3.08421 -18.2449 14.4951 30.0936
-1906 4 21.8041 10.0076 2.215 15.0715 -18.3252 -42.7176
-1907 4 20.7597 10.3501 3.18369 2.1836 1.89441 6.77029
-1908 6 13.3346 37.6456 26.8309 31.2085 -13.7023 -2.95714
-1909 4 12.8405 36.9633 27.2803 -9.16641 -7.21061 8.74396
-1910 4 14.167 37.1703 26.5501 -23.1686 18.0804 4.61389
-1911 6 45.6739 9.85296 8.82966 10.4005 6.57186 1.33947
-1912 4 45.3411 9.70411 7.93855 -5.0879 -2.60549 -0.62074
-1913 4 45.1871 9.30295 9.44221 -8.90854 -6.98805 -1.17873
-1914 6 39.813 32.3454 29.581 6.89703 -12.1014 5.95535
-1915 4 39.6485 31.4219 29.3549 -7.08038 -1.01192 -10.7476
-1916 4 40.3223 32.2375 30.3827 0.600223 8.34958 5.32896
-1917 6 39.1399 32.1558 8.97291 22.8595 -6.45003 -40.3239
-1918 4 39.6086 32.0592 8.09926 -10.5081 2.64219 35.3633
-1919 4 38.2198 32.2158 8.71089 -7.955 1.72328 8.07951
-1920 6 29.7568 11.3071 40.3305 36.1908 -28.2332 -10.1569
-1921 4 29.0987 10.6276 40.5022 -6.8613 -0.261357 1.73371
-1922 4 30.5966 10.7518 40.2867 -25.0211 23.0598 -1.19829
-1923 6 24.8367 19.8778 29.8512 -3.76004 22.8831 22.3698
-1924 4 24.8428 19.0032 30.2276 -1.20959 -17.1847 2.11456
-1925 4 24.5914 20.4528 30.618 6.24059 -13.3215 -18.0816
-1926 6 50.0702 29.4819 2.87168 7.70946 6.50978 -10.1722
-1927 4 50.8345 29.4231 3.46787 -5.92296 0.441099 -8.02421
-1928 4 50.4135 29.3271 1.96617 -11.3825 0.248157 19.2026
-1929 6 26.3309 13.2577 37.9673 -13.8105 -3.9786 -34.6653
-1930 4 27.2227 13.0528 37.6163 -4.21147 3.58808 27.148
-1931 4 26.2568 13.475 38.8976 18.37 3.27206 13.6317
-1932 6 24.3356 13.8068 16.1475 3.59325 -0.347239 -0.208698
-1933 4 24.7367 14.1162 16.9522 4.68271 -6.41054 14.6744
-1934 4 24.1923 14.631 15.6832 -6.43367 3.48529 -13.6665
-1935 6 21.9593 25.0956 8.01078 27.9223 3.76027 7.52529
-1936 4 22.6404 25.6041 7.51239 -14.7718 -5.75747 5.32796
-1937 4 22.4795 24.6555 8.71494 -11.0917 7.59151 -10.9937
-1938 6 50.1732 25.2931 29.034 -22.8769 -27.0861 -14.4889
-1939 4 50.9231 25.1249 28.4453 9.52927 7.92169 5.9345
-1940 4 50.3853 25.9631 29.6741 16.3661 14.9722 8.20298
-1941 6 23.1854 6.82331 7.6223 5.22953 23.7057 -4.54178
-1942 4 23.9785 7.3899 7.84298 -26.8007 -12.7469 -6.01791
-1943 4 22.4118 7.42329 7.468 18.2581 -13.076 4.30509
-1944 6 6.92213 5.8571 20.8332 2.72627 6.95854 -11.5419
-1945 4 7.54915 6.58218 20.6217 -11.8273 -13.0803 1.39721
-1946 4 6.56012 5.53917 19.9848 5.57208 -2.46181 7.62025
-1947 6 25.395 39.7583 23.949 6.36773 8.3837 -46.9746
-1948 4 25.6324 38.8356 24.0083 0.522678 -6.92882 12.1803
-1949 4 25.626 39.9451 22.9935 -8.38215 2.07882 31.2615
-1950 6 10.8464 30.695 2.12273 2.92699 -11.4721 29.0623
-1951 4 9.93667 30.8598 2.41274 2.41412 3.42254 -4.79395
-1952 4 11.0072 31.0743 1.26994 -5.60296 10.8359 -22.248
-1953 6 23.0784 40.5299 40.0517 -12.8303 7.3127 -19.6888
-1954 4 23.7801 40.7079 39.3995 -2.98216 -3.06267 5.67195
-1955 4 22.2752 40.9489 39.6621 13.0026 -6.04267 8.58422
-1956 6 29.2116 28.3822 37.564 -38.7174 33.0362 -17.1388
-1957 4 28.2182 28.3913 37.3962 39.4392 -4.09178 7.25715
-1958 4 29.4217 27.5495 37.9564 8.20519 -19.4736 9.10227
-1959 6 1.867 12.1738 18.0852 -6.50713 5.08339 -35.4355
-1960 4 2.57398 11.838 18.6163 6.10024 -5.16113 22.8519
-1961 4 1.13063 12.5086 18.5994 -2.48645 -2.83143 13.3981
-1962 6 35.8305 14.0949 8.56039 26.0881 18.3061 13.156
-1963 4 35.1714 13.4739 8.88749 -16.8661 -4.96187 -13.4504
-1964 4 35.7684 14.4109 7.636 -16.9096 -16.2229 2.78164
-1965 6 9.49198 39.8165 37.5846 25.5398 -19.6342 8.10058
-1966 4 10.4488 39.5668 37.3792 -35.3087 19.1509 -1.98674
-1967 4 9.11285 40.4907 37.0027 15.1686 -3.88151 -5.41116
-1968 6 3.54864 30.3444 19.2746 19.2588 -4.84534 25.5649
-1969 4 4.39288 30.8221 19.2218 -5.35887 2.33403 -8.35831
-1970 4 3.69938 29.8 20.0823 -8.98886 6.07327 -15.723
-1971 6 36.3172 32.3761 17.5568 -52.716 -14.5505 -10.7859
-1972 4 37.1181 32.7413 17.8285 45.3049 23.5946 19.1732
-1973 4 36.5447 31.7674 16.8589 0.0557097 -8.91784 -8.34906
-1974 6 22.0674 24.5243 41.4066 13.5104 10.4808 14.5301
-1975 4 21.9193 25.2614 0.114872 1.55544 -1.48024 -5.36737
-1976 4 21.3782 24.5469 40.7428 -11.5581 2.78113 -8.36201
-1977 6 45.7659 15.6016 11.6394 9.02046 4.78635 -7.96304
-1978 4 46.6299 16.0103 11.8091 -2.50167 -1.58301 0.968075
-1979 4 45.9087 14.6499 11.5698 3.7439 -8.72722 -0.994242
-1980 6 22.3679 20.3809 16.0361 -10.6504 -17.4294 -19.3744
-1981 4 21.763 20.3139 16.7773 -4.42579 5.53693 13.3566
-1982 4 23.0073 21.0579 16.2253 11.6801 17.1208 13.2616
-1983 6 25.8325 25.7487 18.9031 6.26908 13.5994 -10.9759
-1984 4 25.2398 26.4837 18.648 3.49723 -12.6326 6.8661
-1985 4 25.3435 25.2434 19.5576 -3.6765 -3.23145 -0.768961
-1986 6 35.3178 34.202 33.2905 -17.6504 -29.1706 1.13026
-1987 4 35.3983 35.1402 33.2641 1.24044 29.706 -1.15043
-1988 4 34.4344 34.0427 33.6774 7.05439 -0.467604 -1.03347
-1989 6 39.2901 17.1075 17.3833 -11.3112 -26.2042 -1.68945
-1990 4 39.9794 17.7123 17.5836 17.425 19.0869 4.79839
-1991 4 38.575 17.6263 16.9966 -1.50153 2.1098 -0.940241
-1992 6 0.398412 14.9432 21.7856 9.03058 1.70326 -1.90296
-1993 4 54.4474 14.9193 21.5731 -3.898 -0.019948 -1.7993
-1994 4 0.528431 14.174 22.3634 -0.170355 0.861544 -0.399335
-1995 6 15.987 23.2263 17.7743 4.36624 14.6934 -7.14303
-1996 4 15.4857 22.9799 16.9684 3.82047 1.22984 7.38673
-1997 4 16.1722 24.1939 17.7179 -4.44652 -15.4901 1.96988
-1998 6 5.24865 11.1141 17.5618 6.95422 37.8037 -9.42255
-1999 4 4.73778 10.3127 17.5906 4.69561 -15.2682 10.3552
-2000 4 6.07662 11.1201 18.0866 -14.6292 -19.4463 0.240297
-2001 6 9.34435 36.7122 13.2675 14.3848 -20.4853 -8.45434
-2002 4 9.62142 35.7704 13.1913 -3.31983 12.7393 -0.467066
-2003 4 9.65952 37.1602 12.4706 -4.49166 -2.86228 3.29419
-2004 6 25.4918 33.5767 0.585194 -13.2513 47.819 -13.0434
-2005 4 25.5067 34.5261 0.924259 2.87868 -31.0124 -5.96193
-2006 4 25.9276 33.0244 1.21144 10.5779 -12.847 23.4116
-2007 6 17.3034 24.3894 31.3332 -3.83374 11.0726 -5.16798
-2008 4 17.6693 25.1812 30.9068 -1.9735 -3.85303 -0.254684
-2009 4 16.6127 24.6926 31.9382 -2.66612 -1.73239 2.61398
-2010 6 50.552 32.7161 27.7939 3.69414 -2.86079 -12.6149
-2011 4 50.6897 33.0491 28.6758 -0.144502 8.45372 13.0825
-2012 4 49.6264 32.8868 27.6344 -12.0524 -1.73095 -4.05681
-2013 6 2.253 37.2274 16.11 8.45807 0.136394 4.49883
-2014 4 3.21927 37.2459 16.107 -3.10104 -5.97474 -11.5471
-2015 4 2.06307 37.5747 16.9848 -8.61924 1.9026 3.91491
-2016 6 25.7683 33.176 8.40354 -18.9203 -11.3347 4.07551
-2017 4 24.8717 33.1921 8.8134 13.9609 -2.48357 -8.81655
-2018 4 25.7602 32.4226 7.7918 -3.67744 3.53954 1.65329
-2019 6 24.768 7.83219 25.4219 17.632 21.1734 16.2998
-2020 4 25.4945 8.36147 25.0103 -20.1597 -14.0103 5.71998
-2021 4 24.2535 7.44908 24.728 -12.2137 -5.73332 -20.4071
-2022 6 44.006 27.3325 21.546 30.1554 -7.9652 -11.3918
-2023 4 43.2457 27.8583 21.7575 -19.7371 1.57643 -2.46296
-2024 4 43.7964 26.4976 21.0884 -11.5694 12.3441 5.98804
-2025 6 20.8391 32.0716 6.72617 12.9902 -8.35788 -26.5741
-2026 4 21.6065 31.456 6.61879 -16.2643 13.1482 10.0653
-2027 4 20.6646 32.3142 7.64123 9.40483 -3.67012 8.54308
-2028 6 0.615177 26.1024 3.99379 -2.52029 5.686 8.70358
-2029 4 0.872898 25.4419 3.3518 0.34785 -8.86692 -8.8337
-2030 4 1.24928 25.9906 4.70547 -1.00806 2.16518 1.82635
-2031 6 23.6932 0.22266 22.8575 19.6208 -9.09848 8.51526
-2032 4 23.2991 1.09802 22.9795 5.26519 -2.66393 -0.960482
-2033 4 24.6108 0.216177 23.2468 -26.6208 7.90328 -9.41734
-2034 6 35.6316 26.9489 6.47476 -11.9227 4.67096 -7.07616
-2035 4 36.2784 26.7656 7.18499 -0.847143 10.2035 -9.59556
-2036 4 35.6247 27.8854 6.12936 11.6979 -23.4314 22.5499
-2037 6 50.1669 7.09081 18.6924 -7.14542 -1.6973 -3.47771
-2038 4 50.8011 7.27946 17.9805 -1.08143 -0.293524 0.841141
-2039 4 49.7425 7.94753 18.8476 4.63932 0.367722 -3.05405
-2040 6 12.4741 14.8288 12.1922 -8.10271 -9.61402 10.4649
-2041 4 11.6958 14.4794 12.6802 13.1948 7.08912 -7.97814
-2042 4 12.1183 15.3251 11.4609 -4.91784 2.70917 -6.99785
-2043 6 52.4614 22.3688 36.3388 -11.0199 -17.3524 -23.0567
-2044 4 51.6251 21.9183 36.1306 -2.17212 11.6706 13.3338
-2045 4 52.9952 21.963 35.6316 8.38603 12.1418 11.4133
-2046 6 41.778 11.4842 39.1192 -2.94788 -8.5466 -71.3066
-2047 4 42.0712 11.6935 39.9642 18.9262 14.1801 48.2999
-2048 4 42.4688 11.7778 38.472 -13.5225 -5.5757 18.7019
-2049 6 13.7869 22.5139 39.1025 -32.0544 -7.10206 -10.9841
-2050 4 12.8164 22.2898 39.2995 40.1723 6.0649 -15.4789
-2051 4 14.0276 22.2847 38.1645 -11.932 2.241 24.8997
-2052 6 28.7471 19.519 21.8427 26.201 -31.4587 -3.42241
-2053 4 29.5077 18.8642 21.7553 -27.3151 19.4313 7.21597
-2054 4 28.709 19.939 20.977 -1.33904 3.86677 -3.41873
-2055 6 8.35104 21.6464 36.3873 -9.70021 11.1463 1.78198
-2056 4 8.59231 22.5715 36.3877 5.92817 6.74417 -5.91108
-2057 4 7.6521 21.6323 37.0621 1.10663 -7.27579 -5.05072
-2058 6 39.9466 23.9759 15.2079 21.5993 -7.98015 -41.1742
-2059 4 40.8727 23.6245 15.2724 -23.8836 11.1149 -0.884493
-2060 4 39.7538 23.9548 14.2182 -0.675121 3.14563 34.0025
-2061 6 8.14826 38.6974 22.5407 10.5164 -8.10765 28.5856
-2062 4 7.68497 39.3831 22.0542 -4.5186 11.15 0.90042
-2063 4 8.43687 39.0737 23.4204 -11.1896 -2.29822 -22.518
-2064 6 10.8609 20.1732 28.9608 12.8413 -0.923384 7.34695
-2065 4 10.0131 19.7426 29.0637 -5.9523 -4.47565 4.1188
-2066 4 10.8844 20.5008 28.0696 -0.703946 5.19258 -12.1525
-2067 6 36.9008 23.822 41.8156 -12.4363 21.7846 -10.0393
-2068 4 37.5711 23.2333 0.167128 40.9996 -19.7248 12.2972
-2069 4 36.1173 23.3131 41.9445 -23.6506 -5.40851 2.0223
-2070 6 23.7894 40.6868 33.3454 12.8596 -15.6087 -7.6142
-2071 4 23.0064 40.9655 33.8068 -12.9523 11.6172 4.83708
-2072 4 23.8763 39.7481 33.6232 3.5481 12.5289 -6.50269
-2073 6 4.67002 19.3025 35.4081 28.9654 -8.37802 15.8464
-2074 4 5.50304 19.0977 35.9037 -20.926 10.8248 -6.78781
-2075 4 4.54874 18.5079 34.879 -7.50763 -2.93955 -6.02594
-2076 6 9.44906 25.7726 10.897 4.32597 -4.58851 8.60165
-2077 4 9.18995 24.8319 10.8983 -5.5655 4.98255 -0.925486
-2078 4 8.69969 26.3126 10.6078 0.159443 -6.7376 0.514864
-2079 6 27.2776 22.4912 13.6121 -0.517147 -7.99313 -8.85992
-2080 4 27.155 21.7331 14.2088 0.0551372 2.14825 -2.63665
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diff --git a/examples/amoeba/dump.ubi.32.test b/examples/amoeba/dump.ubi.32.test
deleted file mode 100644
index 743c5e68dc..0000000000
--- a/examples/amoeba/dump.ubi.32.test
+++ /dev/null
@@ -1,19492 +0,0 @@
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-ITEM: NUMBER OF ATOMS
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-1930 4 27.2667 13.2121 37.7291 -19.4356 -10.4808 -19.3263
-1931 4 26.4654 13.336 38.8817 -25.2145 10.5198 25.1195
-1932 6 24.3285 13.817 16.1492 -2.87417 -29.0242 -9.8062
-1933 4 24.8278 14.0306 16.9324 2.95884 13.8503 11.1204
-1934 4 24.1796 14.5912 15.6032 1.91347 13.6823 2.96602
-1935 6 21.9624 25.0824 8.00452 15.4008 12.078 14.6814
-1936 4 22.598 25.7039 7.58094 -6.50256 -15.9793 3.04336
-1937 4 22.4506 24.6482 8.74092 -7.92214 9.81208 -17.5113
-1938 6 50.1646 25.295 29.0323 7.20414 -13.325 -13.2678
-1939 4 50.9752 25.188 28.522 -3.46618 -9.57224 -11.582
-1940 4 50.4808 25.9292 29.6536 -4.58067 20.151 23.6328
-1941 6 23.186 6.81871 7.63171 8.52809 43.4321 -4.70249
-1942 4 24.005 7.36604 7.81791 -26.2659 -19.6382 -4.15731
-1943 4 22.4749 7.49932 7.50679 12.9101 -23.886 0.0924589
-1944 6 6.93738 5.85096 20.8328 -1.25739 23.0019 -5.42089
-1945 4 7.49016 6.65136 20.6793 -8.05782 -22.0664 2.33926
-1946 4 6.43567 5.73489 20.0135 6.68134 -11.6114 -0.0369962
-1947 6 25.4027 39.7503 23.9523 -6.31967 32.2782 -31.5462
-1948 4 25.6215 38.8259 24.0292 3.86532 -10.8289 -5.32001
-1949 4 25.5293 40.0494 22.9984 1.78505 -20.5244 33.6821
-1950 6 10.8465 30.682 2.12076 -14.9417 -4.95607 29.3443
-1951 4 9.91334 30.8811 2.27771 3.65307 -4.25506 9.47201
-1952 4 11.0492 31.2188 1.38489 10.4343 12.2811 -36.8692
-1953 6 23.0846 40.5263 40.0577 -14.1833 12.856 -13.2149
-1954 4 23.7732 40.7716 39.4116 -4.4893 -4.99974 3.24897
-1955 4 22.2685 41.0049 39.7737 14.5189 -12.3092 -2.05606
-1956 6 29.2062 28.3669 37.5673 -46.9973 46.4688 -26.4511
-1957 4 28.2092 28.447 37.3765 47.4284 -5.55714 9.99444
-1958 4 29.3363 27.5265 37.9547 9.31284 -31.0764 15.334
-1959 6 1.86163 12.1711 18.0765 -5.91003 5.49035 -5.71632
-1960 4 2.55659 11.9166 18.6527 25.6221 -14.4574 8.12849
-1961 4 1.26079 12.5379 18.7153 -20.6967 6.08864 -3.03965
-1962 6 35.8475 14.1052 8.57203 -21.6385 -0.893463 -33.3774
-1963 4 35.1968 13.4152 8.63145 -9.00219 -13.9675 31.2536
-1964 4 35.5915 14.3843 7.67264 23.8052 12.2531 2.11843
-1965 6 9.47935 39.8135 37.5891 59.0759 6.31763 -30.1219
-1966 4 10.4266 39.6693 37.2666 -35.8633 -8.68454 26.4626
-1967 4 9.26489 40.5592 37.0217 -20.4655 -4.29881 5.22341
-1968 6 3.55142 30.3339 19.2713 -4.86381 -1.52132 15.3498
-1969 4 4.33638 30.9045 19.2209 2.57405 -7.87202 3.73908
-1970 4 3.61239 29.7873 20.0935 6.99099 14.0083 -17.3235
-1971 6 36.3358 32.3745 17.56 -88.747 -21.2483 -18.3477
-1972 4 37.1123 32.7301 17.855 71.5568 29.0637 22.2427
-1973 4 36.4955 31.7908 16.8209 7.92507 -6.87638 -5.35096
-1974 6 22.0663 24.5107 41.4102 10.2987 16.3962 12.7497
-1975 4 21.8202 25.2352 0.099599 7.35269 -2.74787 -1.24985
-1976 4 21.4331 24.5495 40.7007 -15.7672 -0.145359 -12.6123
-1977 6 45.7559 15.6146 11.6534 9.54961 -0.52573 -11.8143
-1978 4 46.6616 15.9476 11.7359 -2.85604 3.39399 3.95489
-1979 4 45.8337 14.6574 11.6049 5.18085 -12.4794 -2.56515
-1980 6 22.3677 20.3608 16.0248 -8.43349 0.762232 -3.33301
-1981 4 21.8453 20.4382 16.8206 -16.1556 -9.64869 10.2413
-1982 4 23.0114 21.0388 16.1556 20.3116 20.3082 3.24798
-1983 6 25.8272 25.7408 18.9039 -4.38174 23.1082 -8.64826
-1984 4 25.2526 26.4897 18.6396 10.1677 -11.9346 2.39614
-1985 4 25.327 25.3554 19.6213 -1.60311 -10.6753 3.35926
-1986 6 35.3217 34.2027 33.2895 -15.2368 -41.9721 4.95923
-1987 4 35.4982 35.1152 33.2737 3.10328 43.0158 -1.14622
-1988 4 34.4946 34.1251 33.8 0.780353 -3.85018 -10.6306
-1989 6 39.2773 17.1161 17.3873 -13.1248 -32.2738 -8.05101
-1990 4 39.9918 17.6798 17.5739 28.094 23.6652 8.23643
-1991 4 38.688 17.6273 16.829 -11.1713 3.07886 5.75329
-1992 6 0.390078 14.9382 21.7871 11.1367 4.76555 -0.935352
-1993 4 54.4387 14.8735 21.5807 -4.47162 2.48431 -1.07762
-1994 4 0.539841 14.2564 22.4568 -0.558284 -6.24417 -4.29591
-1995 6 15.9777 23.2264 17.7728 8.65625 13.1041 -6.34263
-1996 4 15.4566 22.9884 16.9791 5.52796 1.00784 5.82867
-1997 4 16.2806 24.159 17.6616 -10.6082 -13.1932 5.11686
-1998 6 5.23931 11.1231 17.5575 35.8701 -10.5445 17.9772
-1999 4 4.9182 10.2425 17.6538 -30.0926 -10.858 -8.95801
-2000 4 6.0864 10.9521 18.0214 -7.64643 27.0942 -5.06777
-2001 6 9.32885 36.7248 13.2722 18.9931 -22.2768 -8.23823
-2002 4 9.60165 35.7781 13.2295 -3.69965 14.6724 -0.704445
-2003 4 9.76236 37.1699 12.5317 -7.58045 -2.70049 0.515103
-2004 6 25.4778 33.5648 0.584885 -10.5355 67.2754 -12.4068
-2005 4 25.5984 34.5208 0.879361 -11.6997 -30.6233 -9.64051
-2006 4 26.086 33.1118 1.1181 20.4991 -31.2317 29.3626
-2007 6 17.3118 24.383 31.3319 -1.28664 6.54307 -2.76395
-2008 4 17.7194 25.1777 30.9449 -5.40799 -4.17061 0.343513
-2009 4 16.6541 24.6578 31.9842 -4.89885 3.77294 -0.581941
-2010 6 50.5608 32.7082 27.7934 4.54158 -2.94952 -18.7634
-2011 4 50.7453 32.9177 28.6973 0.494052 11.2961 18.8161
-2012 4 49.6536 32.9735 27.676 -15.0266 -0.0998574 -2.84245
-2013 6 2.26734 37.236 16.1173 -6.42813 -12.7591 -21.9136
-2014 4 3.23226 37.3187 16.1136 -7.03488 -2.64717 4.42174
-2015 4 1.90002 37.4962 16.9584 8.86323 8.39289 12.7736
-2016 6 25.781 33.1953 8.40059 -29.5389 -21.3471 9.61313
-2017 4 24.912 33.1588 8.86731 13.6407 4.32372 -10.5279
-2018 4 25.7521 32.4014 7.84509 3.14784 4.30114 -1.53431
-2019 6 24.7803 7.83271 25.42 33.5144 32.018 13.9598
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-9706 4 12.7851 4.21657 34.7189 20.4312 8.87509 -12.0205
-9707 4 12.5123 3.89786 36.1903 -2.36263 6.36147 -16.6701
-9708 6 5.35168 6.07805 27.6549 3.96089 -18.0524 46.6648
-9709 4 5.01336 6.85569 28.0965 2.16186 8.49085 15.9688
-9710 4 5.1377 6.25223 26.7855 -7.5711 11.2001 -66.4514
-9711 6 13.1382 33.574 1.68419 20.6109 34.6607 2.95503
-9712 4 12.5953 33.0967 1.0817 -13.6453 -8.09858 -18.4215
-9713 4 13.3822 34.4502 1.26439 -11.0211 -27.5174 16.1165
-9714 6 44.6427 10.3996 29.0359 8.91116 23.4714 -13.18
-9715 4 44.4953 9.45294 29.0952 0.434286 -4.87704 -7.20081
-9716 4 44.1618 10.7755 28.2587 -0.00111917 -13.6507 16.636
-9717 6 9.15295 24.5944 6.37753 4.35763 15.0755 22.3214
-9718 4 8.87327 24.2546 5.53613 0.42871 5.14079 -20.2862
-9719 4 9.64462 25.4438 6.24707 -3.48643 -17.4971 -5.55606
-9720 6 52.5676 27.2719 21.6547 -2.39965 -30.061 -11.5856
-9721 4 52.5233 26.307 21.7841 0.332471 11.3908 13.792
-9722 4 52.7558 27.2791 20.7178 5.02488 16.4903 -8.77251
-9723 6 7.3066 16.9604 33.5537 -1.04195 2.49046 -7.43677
-9724 4 7.33543 17.7138 32.943 1.81348 -0.803559 0.920864
-9725 4 6.38938 16.6816 33.595 -7.62852 -0.129201 -7.36731
-9726 6 43.922 25.2186 7.97522 -0.776236 -10.551 19.3716
-9727 4 43.2647 24.8119 8.58447 10.2741 2.86697 -16.6436
-9728 4 43.4353 25.9147 7.53069 -5.46224 6.25576 -5.43654
-9729 6 2.0869 27.1165 13.6049 -6.62274 17.6596 -9.16822
-9730 4 2.19606 26.2295 13.9488 0.235583 -10.4047 3.43352
-9731 4 2.56841 27.1544 12.7597 2.10867 -4.70259 8.20201
-9732 6 37.3318 18.2771 2.1863 -11.4974 3.81579 3.71073
-9733 4 37.5653 17.6745 1.47223 -1.7687 -9.97531 1.83125
-9734 4 36.746 18.9091 1.7765 -5.93566 5.03593 -3.95155
-9735 6 24.9999 10.057 0.434977 -12.0635 -2.74649 0.799886
-9736 4 24.3308 10.4048 41.7106 3.78591 -9.33137 12.164
-9737 4 24.5954 9.37599 1.02184 5.69483 17.6459 -16.041
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-9737
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 5.4990000000000002e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 9.97007 5.59928 0.0158605 6.82717 25.1566 0.173859
-2 2 9.62356 5.56404 40.5109 2.42388 15.8202 -17.9785
-3 2 8.17494 6.05177 40.4142 55.7411 37.9916 -4.02595
-4 3 7.24177 5.30408 40.552 -31.6102 -16.3698 1.50252
-5 4 9.18703 5.26911 0.576869 6.09491 -0.0281501 2.37507
-6 4 10.258 6.55078 0.333037 -13.6694 -25.1619 -9.93433
-7 4 10.7495 5.00053 0.227298 4.73684 -5.2578 1.97242
-8 4 10.3453 6.24708 39.9044 -16.4644 -11.4072 20.4818
-9 2 9.76873 4.13927 39.9675 -11.4588 -40.6165 34.779
-10 2 9.50273 3.78744 38.4932 15.666 28.6261 8.68394
-11 5 10.1133 2.12508 38.0108 0.295651 13.5297 3.11239
-12 2 9.21855 1.10832 39.2168 14.7368 7.58368 -1.20954
-13 4 9.08721 3.4839 40.6484 10.5431 15.7462 -21.5186
-14 4 10.7894 3.80905 40.2705 3.27862 -1.66199 -9.78219
-15 4 9.96352 4.6291 37.9056 6.4614 -19.967 -0.497951
-16 4 8.45197 3.92389 38.2658 -20.9649 -8.28542 -1.62155
-17 4 9.45855 1.42591 40.2577 0.123087 -4.74543 -3.47868
-18 4 9.48787 0.0601841 39.0477 5.23249 -11.9374 1.58081
-19 4 8.1518 1.18086 39.043 -21.148 5.31153 -2.14239
-20 1 8.09229 7.41048 40.3029 -14.2332 10.7223 -5.89196
-21 2 6.79937 8.10304 40.1889 5.24089 -19.8495 27.4218
-22 2 6.18195 7.49232 38.9365 0.114954 6.75236 -38.7125
-23 3 6.7427 7.67352 37.8124 -12.8129 -5.94191 21.2876
-24 4 8.91546 8.03754 40.1502 -4.33809 -15.705 2.93584
-25 4 6.18636 7.83053 41.1247 8.71228 4.86543 -21.2479
-26 2 7.05427 9.64124 40.1755 -39.1485 4.05492 14.7867
-27 2 5.78354 10.5475 40.1236 1.30256 17.7056 10.1762
-28 2 4.88546 10.5193 38.8862 -3.79578 -25.0164 33.8013
-29 3 5.09523 11.2746 37.9701 4.75276 20.2207 -26.2166
-30 1 3.8145 9.69296 38.9578 -10.6259 3.8922 -22.0733
-31 4 7.59986 9.93872 39.279 22.1314 0.316188 -7.87442
-32 4 7.59095 9.90263 41.1476 2.09094 2.02455 -19.3111
-33 4 6.10317 11.6308 40.2015 3.5236 -15.0099 -9.27626
-34 4 5.16114 10.4864 41.0336 -3.30627 -13.4665 3.57605
-35 4 3.54863 9.07856 39.7488 8.69916 3.95403 -0.745788
-36 4 3.18874 9.68238 38.1158 12.5738 1.24403 17.0425
-37 1 5.02604 6.79083 39.0278 7.4524 -0.797845 -45.9123
-38 2 4.17847 6.29332 37.9221 -3.7942 -15.2224 -3.95324
-39 2 2.69747 6.67222 38.2029 32.4064 16.6491 21.8024
-40 3 2.47317 7.27763 39.2627 -13.9875 -5.03172 -5.20453
-41 4 4.49693 6.75941 39.8611 -16.5463 3.77927 46.4214
-42 4 4.45927 6.7815 36.9606 1.68834 7.22657 1.16434
-43 2 4.32357 4.73766 37.6872 -14.444 16.6417 -7.09057
-44 2 3.62009 3.87951 38.7772 14.6644 -34.8859 1.43809
-45 2 5.79989 4.34797 37.5209 14.6689 -37.6664 -23.8861
-46 2 3.73665 2.34984 38.4383 -15.0607 27.3941 -9.62179
-47 4 3.8042 4.58537 36.6865 5.44811 -8.07725 9.84866
-48 4 2.54132 4.09064 38.8487 -7.82462 7.38089 1.0406
-49 4 4.05844 4.00808 39.8052 -1.99007 7.91776 -7.51683
-50 4 6.34139 4.39198 38.494 2.7915 9.59572 -3.8015
-51 4 6.26587 4.94741 36.6895 -0.816692 -0.0793993 15.4171
-52 4 5.96503 3.2496 37.1567 -11.5696 29.092 9.48874
-53 4 3.39623 2.18998 37.357 4.41378 -5.40883 18.8177
-54 4 3.12239 1.76276 39.1489 -5.35757 -4.6989 -2.16583
-55 4 4.76682 2.00075 38.5743 10.6291 -5.64517 -2.52342
-56 1 1.71265 6.3536 37.3575 -33.5913 -12.5481 -9.77554
-57 2 0.284755 6.62158 37.6816 12.6554 33.7668 -4.20076
-58 2 54.3822 5.43344 37.3699 -27.7691 3.87457 8.29319
-59 3 54.7838 4.49252 36.6867 3.01204 -3.04336 -3.37779
-60 4 1.82497 5.72672 36.5372 4.10411 3.68048 5.38879
-61 4 0.194803 6.88576 38.7694 2.48378 -12.979 2.09758
-62 2 54.7189 7.90551 36.9466 -7.72609 -12.13 5.61678
-63 2 0.656639 9.069 36.6919 -2.01357 8.03554 13.9604
-64 2 1.52683 9.2194 35.5966 7.55435 5.75852 -14.6577
-65 2 0.515029 10.1503 37.577 28.0972 23.5099 -14.6501
-66 2 2.25128 10.4257 35.3726 -4.96866 -39.5758 -10.6477
-67 2 1.27413 11.3326 37.3973 2.53894 16.486 1.64204
-68 2 2.1477 11.4375 36.2812 10.2448 65.1187 39.3263
-69 4 53.8018 8.25583 37.5371 13.1335 -2.90056 -11.9634
-70 4 54.3208 7.62968 35.9579 -2.73912 -6.0948 -8.85904
-71 4 1.62786 8.40831 34.848 -1.08621 1.70246 3.68663
-72 4 54.8519 10.113 38.4282 -15.3846 -1.92761 17.9785
-73 4 2.932 10.5406 34.5118 -0.192368 -3.19302 0.526177
-74 4 1.1987 12.2443 38.1226 0.692592 -32.2473 -20.0357
-75 4 2.79857 12.4271 36.2097 -23.9561 -41.0367 -3.09354
-76 1 53.0712 5.5328 37.7893 -5.57771 32.7805 23.2413
-77 2 51.973 4.62909 37.5111 5.69369 -27.8287 -42.174
-78 2 50.7933 5.44178 36.9635 6.83138 2.9595 14.8019
-79 3 50.2601 6.28483 37.7029 -2.00888 -3.43203 -15.9694
-80 4 52.7232 6.34215 38.4237 19.8206 -30.3225 -23.0649
-81 4 52.294 3.8899 36.6472 -5.7065 17.91 27.0613
-82 2 51.558 3.79481 38.7755 -4.51595 7.33433 1.21121
-83 2 50.3828 2.83682 38.5018 -9.13901 -44.4412 -29.5986
-84 2 52.8166 3.00155 39.2294 -15.7012 -7.04664 11.9409
-85 4 51.1774 4.47766 39.5861 12.1653 -0.853429 -2.8896
-86 4 50.5215 2.15128 37.5875 8.57056 17.9281 16.1392
-87 4 49.4053 3.30815 38.2892 0.50336 12.9055 3.57196
-88 4 50.1645 2.10956 39.3273 7.20165 10.7054 2.61524
-89 4 53.3305 3.56036 40.0335 2.85201 1.25263 3.90533
-90 4 53.556 2.88446 38.4204 4.77396 -6.45058 -3.13498
-91 4 52.5519 1.98529 39.6413 5.25091 8.27159 -2.68354
-92 1 50.4114 5.20625 35.6841 -20.1476 8.87025 -3.50293
-93 2 49.1688 5.73971 35.0966 -28.9774 8.99335 -1.66554
-94 2 48.0726 4.67952 35.3573 13.5632 -27.7837 -20.7653
-95 3 48.2724 3.51151 34.9309 -12.9152 20.0019 12.3092
-96 4 50.758 4.377 35.1895 1.67728 -2.63512 -1.50997
-97 4 48.8371 6.69602 35.5973 10.748 -7.18216 5.66994
-98 2 49.2038 6.04752 33.5367 10.0422 21.5226 29.5984
-99 2 47.9776 6.84135 32.9981 5.60977 17.6728 -19.5296
-100 2 48.06 7.31101 31.4919 41.3779 8.51018 8.58065
-101 2 48.2223 6.22581 30.3803 10.2277 10.7815 -8.37061
-102 1 48.1882 6.76889 29.0124 -44.0668 -20.3552 -6.98541
-103 4 49.2392 5.11894 32.9842 10.5057 -23.1259 -12.3022
-104 4 50.1653 6.62923 33.3927 -11.345 -5.02104 -10.4632
-105 4 47.825 7.77207 33.6051 2.48464 -5.23088 2.05035
-106 4 47.0343 6.2773 33.0942 -1.95432 -7.79908 6.21428
-107 4 48.9189 8.07819 31.4105 -13.7973 -19.6161 -0.159439
-108 4 47.1832 7.92091 31.2683 -17.7289 5.61577 -2.96622
-109 4 47.3306 5.536 30.4593 16.0468 -5.76301 1.4082
-110 4 49.2642 5.74618 30.4425 -24.8663 -4.45667 9.08666
-111 4 48.9827 7.28362 28.7526 29.3958 17.558 -6.10605
-112 4 47.3901 7.43056 28.8463 17.4375 -26.0151 1.0329
-113 4 48.1308 5.99149 28.2967 -4.23626 26.2635 18.8845
-114 1 46.923 5.03715 35.9679 -17.5656 23.7329 15.0201
-115 2 45.6707 4.26397 36.0383 7.41887 0.1342 36.2715
-116 2 44.9083 4.3955 34.7419 -9.99807 18.7078 -56.0122
-117 3 45.3082 5.1515 33.8118 -11.5681 -21.3087 27.1246
-118 4 46.8218 5.98238 36.4144 8.23522 -16.4135 -11.8728
-119 4 45.8989 3.17264 36.1884 2.80321 2.94058 -5.13324
-120 2 44.7401 4.70263 37.2808 -1.60464 -36.3649 -20.2774
-121 3 44.4616 6.07663 37.208 27.8602 32.4116 16.0792
-122 2 45.244 4.25605 38.6868 21.6281 49.2853 -20.5016
-123 4 43.7497 4.17807 37.1099 13.0537 7.54308 5.65065
-124 4 45.2592 6.57873 37.5303 -28.9412 -17.1189 -11.5145
-125 4 45.9129 5.11546 39.1089 -19.7485 -23.953 -1.10378
-126 4 45.8752 3.36487 38.6536 3.71139 -12.8851 -1.61893
-127 4 44.3595 4.03827 39.3021 -3.33201 1.23649 16.0156
-128 1 43.7613 3.66416 34.5997 13.2589 -16.0433 44.4251
-129 2 42.7828 3.62815 33.5465 18.9204 -1.21878 -42.6601
-130 2 41.7763 4.78741 33.7016 8.26701 -3.22526 52.4496
-131 3 41.2647 5.35582 32.7525 -2.05798 3.57411 -28.7638
-132 4 43.4932 3.04471 35.4154 4.99312 14.665 -20.8764
-133 4 43.36 3.79542 32.5266 -17.2288 -0.741434 30.8189
-134 2 42.0901 2.2209 33.4572 -3.06831 -30.079 -8.91003
-135 2 42.9343 0.899345 33.7586 6.86735 -2.69949 -8.81151
-136 2 42.2038 41.463 33.3849 1.50493 16.9918 14.9247
-137 2 44.2499 0.864187 32.9361 47.2855 12.5868 41.6398
-138 4 41.5678 2.05281 32.481 6.79941 12.0418 -2.16148
-139 4 41.2531 2.16469 34.1657 -6.29243 10.0771 8.19014
-140 4 43.198 0.869694 34.8519 -1.4112 0.953999 -4.44245
-141 4 42.8702 40.5903 33.6002 -4.10478 0.398246 -9.68788
-142 4 41.7896 41.4589 32.3582 7.27854 -3.68783 -7.38435
-143 4 41.3262 41.3063 34.0224 -6.75638 1.39507 6.42691
-144 4 44.0947 0.829251 31.8728 -5.75954 4.64229 -28.5029
-145 4 44.9396 41.8855 33.1737 -20.9549 12.1515 -1.19165
-146 4 44.9309 1.76601 33.2059 -22.5069 -20.3291 -10.4095
-147 1 41.5145 5.2236 34.9901 10.2672 4.08625 -51.0356
-148 2 40.6676 6.35891 35.268 -24.1778 -10.7223 -7.79527
-149 2 41.3691 7.72376 35.0974 2.95483 13.7574 -3.11119
-150 3 40.6975 8.75349 34.8431 -2.15612 -12.5202 3.44484
-151 4 41.8176 4.64617 35.7553 2.04542 -7.36824 24.1106
-152 4 39.8621 6.3427 34.4551 10.5786 9.41727 7.44594
-153 2 39.8405 6.1283 36.5756 19.8539 -2.67173 26.8296
-154 3 40.7601 5.89106 37.6735 -0.128972 20.3018 -14.678
-155 2 38.9248 4.89402 36.5497 -24.3083 -6.19306 -11.8519
-156 4 39.228 7.01129 36.8511 -0.372961 8.24506 -6.20484
-157 4 41.1549 6.75425 37.8536 -4.13097 -9.7211 -3.01543
-158 4 38.1722 4.94482 35.71 1.05658 9.14576 13.4136
-159 4 38.3953 4.71355 37.5213 -1.28546 9.2328 -6.30902
-160 4 39.3771 3.92967 36.3433 23.1336 -11.0543 -1.24287
-161 1 42.7302 7.8059 35.1562 3.49276 1.34371 4.78693
-162 2 43.5269 8.99303 34.9539 -8.19772 -21.7996 13.9087
-163 2 44.4646 9.39471 36.0778 41.0762 49.5413 -62.5687
-164 3 45.3993 10.2183 35.7654 -29.643 -36.0587 21.7786
-165 4 43.357 7.05719 35.4614 -7.13629 -15.5308 5.06399
-166 4 44.0803 8.92821 34.0189 14.2015 -9.60403 -10.8131
-167 4 42.9032 9.83742 34.7399 -16.6431 23.0824 1.78637
-168 1 44.28 8.95267 37.3076 -5.41717 -6.01048 56.4016
-169 2 45.1954 9.30059 38.3934 14.0544 9.09198 9.45122
-170 2 46.5736 8.71838 38.034 -4.40481 25.0392 4.24124
-171 3 46.7239 7.52665 37.7592 -2.06685 -10.8071 -7.31186
-172 4 43.4369 8.46722 37.66 -0.808029 1.80219 -13.797
-173 4 45.2932 10.4319 38.4595 -5.35026 -12.3633 -15.6489
-174 2 44.7775 8.83735 39.8303 19.1756 -23.9015 -7.23155
-175 2 45.4882 9.63492 40.9425 5.24315 -15.5914 27.8506
-176 2 45.0424 11.1143 41.0465 6.36216 -11.291 -10.339
-177 2 45.9827 11.9035 0.041605 38.3537 -2.96327 34.4916
-178 1 45.5586 13.2421 0.396463 -0.785075 15.3756 28.9492
-179 4 44.9912 7.72238 39.9953 -4.79728 17.8629 -7.78445
-180 4 43.7049 8.96345 39.9422 -22.2512 0.44531 4.07292
-181 4 46.5908 9.56019 40.8161 0.364544 3.82252 -6.52459
-182 4 45.3434 9.10335 0.0599805 -5.24686 13.9981 -23.7842
-183 4 44.0132 11.1324 41.4274 -10.2695 3.39123 6.70816
-184 4 44.9981 11.6023 40.04 1.8072 0.416607 6.15726
-185 4 47.0442 11.9436 41.5493 -17.6115 6.73335 -5.13538
-186 4 46.1824 11.4052 1.05233 -16.0491 -0.928483 -18.7699
-187 4 45.666 13.9003 41.5429 -6.15709 2.25656 -0.794581
-188 4 46.187 13.6261 1.17403 -31.6799 -14.737 -27.4943
-189 4 44.5482 13.2658 0.707841 33.0262 6.71149 -7.77427
-190 1 47.5786 9.61919 37.9975 -0.262725 18.6124 2.96873
-191 2 48.9681 9.33197 37.6414 -20.2336 1.72319 -17.1083
-192 2 49.7588 9.70622 38.88 39.5209 -76.7499 14.8721
-193 3 49.6145 10.763 39.4317 -9.44289 38.5374 13.5639
-194 4 47.4009 10.6083 38.3248 7.77058 -18.5649 -8.96176
-195 4 49.0172 8.23798 37.4216 9.46753 0.884559 0.506936
-196 2 49.3323 10.1282 36.3163 3.6714 0.82331 31.2642
-197 3 48.3563 9.85046 35.3281 -8.1318 -4.77519 -4.71381
-198 2 50.6865 9.72677 35.695 -19.0046 0.743943 -11.7808
-199 4 49.2557 11.2077 36.6021 8.67648 2.0602 -8.11811
-200 4 47.5419 10.2678 35.5977 -2.15846 0.170791 -0.678761
-201 4 50.8563 10.2671 34.7416 2.67544 8.24981 1.47477
-202 4 50.7066 8.66813 35.3754 2.1247 -7.47433 7.78713
-203 4 51.5309 9.954 36.3541 9.43429 -0.352141 7.40173
-204 1 50.5004 8.65755 39.48 -48.513 49.986 -45.0014
-205 2 51.0618 8.74392 40.7907 20.8089 -26.4742 28.5407
-206 2 52.5708 8.35776 40.7906 -32.7343 -31.0986 -30.3541
-207 3 52.9098 7.36002 40.1044 19.6712 31.5314 12.7437
-208 4 50.5882 7.8265 38.898 12.8881 -18.9119 10.2231
-209 4 50.9863 9.78895 41.141 -1.46865 8.60563 4.12328
-210 2 50.3037 7.79505 41.8358 -16.725 28.936 13.8764
-211 2 50.252 6.27959 41.4904 27.2589 15.6434 -4.64867
-212 2 48.8609 8.35011 0.225019 8.85004 14.588 -17.6069
-213 2 49.3953 5.42325 0.497373 -18.8945 7.05888 30.2377
-214 4 50.814 7.95159 0.918621 8.35305 -8.94958 -7.30269
-215 4 51.3186 5.93048 41.4774 -6.84536 -5.23847 5.64953
-216 4 49.9408 6.1608 40.4387 -8.33431 -3.05112 -5.55566
-217 4 48.166 7.96072 41.344 -1.46 7.63128 5.53427
-218 4 48.8165 9.51657 0.246026 0.467008 -30.2893 -0.065267
-219 4 48.5175 7.97406 1.21641 -4.07563 3.27994 -1.48455
-220 4 48.2983 5.58085 0.347667 5.50609 -0.627552 -5.84055
-221 4 49.5344 5.58322 1.60624 7.63779 5.91871 -13.4594
-222 4 49.5909 4.36583 0.361303 3.03099 -20.7712 -9.01704
-223 1 53.3669 9.15083 41.5136 39.5682 14.7354 5.79836
-224 2 54.8443 9.26777 41.6313 -32.7918 27.0996 3.53674
-225 2 0.372396 8.2907 0.722751 15.0567 -33.4937 20.6099
-226 3 54.8856 8.2259 1.87915 11.4238 -3.26125 -20.3466
-227 4 52.9167 9.73978 0.288924 -10.841 14.2188 11.5997
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-1798 4 36.4352 18.471 26.8408 6.36827 4.7914 5.64024
-1799 4 36.536 18.2194 28.3533 14.6987 24.2872 -28.1415
-1800 6 35.8684 17.5378 25.4906 20.6945 -0.513689 -30.4481
-1801 4 36.5966 17.7728 24.866 -15.8574 8.27186 11.6809
-1802 4 35.9779 16.5759 25.48 -10.902 2.42848 10.2606
-1803 6 8.03691 41.9141 31.5248 13.0394 10.4535 -6.8036
-1804 4 8.57921 41.2412 31.9888 -13.1962 14.522 -11.1095
-1805 4 8.63283 0.684743 31.1326 -8.3799 -15.4286 7.32752
-1806 6 31.7059 34.8342 17.9371 1.99631 -25.0047 -8.79133
-1807 4 32.5911 34.4609 17.7211 -13.4776 12.334 6.09844
-1808 4 31.8527 35.7258 18.2497 13.1847 15.6537 3.27409
-1809 6 22.1093 41.055 5.1451 11.5479 29.9587 -53.8497
-1810 4 22.1004 40.5969 5.93279 -2.68624 -33.8843 55.363
-1811 4 22.7885 40.6204 4.60559 -4.38419 0.844423 3.37931
-1812 6 11.6153 5.16618 29.5584 -27.6475 13.1782 12.6346
-1813 4 12.1606 4.37097 29.6057 -8.91967 -2.9702 4.15115
-1814 4 10.7377 5.1092 30.0631 35.581 -10.2726 -16.0904
-1815 6 13.0239 9.45481 21.0754 -25.8377 -26.1508 -25.9824
-1816 4 13.6778 9.97234 21.4999 31.652 16.6928 15.5055
-1817 4 13.4195 8.72209 20.5617 -0.589626 12.3395 6.44381
-1818 6 12.4227 4.1736 0.163828 29.6522 45.8695 -12.8421
-1819 4 12.6651 3.77524 1.00427 0.341759 -1.42745 2.51987
-1820 4 13.0617 4.97102 0.020112 -31.9214 -41.0145 4.8633
-1821 6 45.168 14.6284 28.1023 4.783 -10.4532 13.0266
-1822 4 45.253 14.8969 27.1759 8.39119 -6.85383 -0.732919
-1823 4 45.9575 14.0916 28.3529 -13.3622 13.2892 -14.7888
-1824 6 52.571 19.2551 0.894665 -6.12931 -19.318 2.27414
-1825 4 52.6102 19.199 41.8388 0.592413 0.00811024 1.08479
-1826 4 52.8129 20.1442 1.11528 6.55776 18.4237 2.43046
-1827 6 0.161625 18.5694 30.5785 -3.0227 0.535636 4.36465
-1828 4 0.968981 18.7291 30.0798 6.18464 -7.16445 -2.53371
-1829 4 54.7907 19.4514 30.677 -10.8229 5.89199 6.00525
-1830 6 17.6528 28.1849 1.96402 -7.28907 9.7522 11.2687
-1831 4 16.9769 28.8628 1.74785 9.23997 -9.27082 -2.31394
-1832 4 17.6006 28.1534 2.93661 3.56557 1.38454 -8.44201
-1833 6 22.5099 30.1653 5.01109 -1.02808 20.8676 -0.473944
-1834 4 23.1753 30.1014 4.30975 -2.49536 -9.56192 4.09657
-1835 4 22.058 29.3206 5.04766 -1.45363 -6.71999 -4.50103
-1836 6 11.4023 8.80853 17.6459 -26.9993 9.53928 -4.75555
-1837 4 11.8645 8.1762 18.2108 15.3222 4.18532 1.52515
-1838 4 11.9865 9.48216 17.2519 4.47877 -12.4161 10.2871
-1839 6 32.2917 3.59674 26.8117 35.3382 32.7507 -4.14644
-1840 4 31.8458 3.34967 26.0065 -10.4154 -4.5889 -14.8452
-1841 4 32.8806 4.37505 26.5671 -21.1848 -26.3524 0.379863
-1842 6 26.835 37.1568 15.6529 -0.874066 14.8773 29.2405
-1843 4 26.7488 37.4766 16.567 0.376185 8.65421 -15.6923
-1844 4 26.6891 36.2303 15.7909 -0.851881 -23.4278 -14.9094
-1845 6 22.9473 3.40289 22.286 14.7574 -3.5158 -4.23343
-1846 4 23.2792 2.98888 21.4515 -4.53852 7.92848 16.4552
-1847 4 23.7307 3.68139 22.8048 -11.9145 -5.32443 -10.4265
-1848 6 14.6269 28.2214 5.19572 6.06687 6.51489 2.87291
-1849 4 14.1454 28.1555 4.36712 -3.39073 -3.27129 -8.45242
-1850 4 14.2747 28.9991 5.64824 0.61258 -1.12864 1.62503
-1851 6 20.2538 37.2031 16.5466 -28.2562 5.81675 18.2866
-1852 4 21.1004 37.4666 16.2032 21.0823 8.59207 -3.85991
-1853 4 20.0754 37.7549 17.3418 4.82626 -5.93036 -10.2325
-1854 6 17.9544 28.5616 23.889 16.4449 -8.57642 -4.83649
-1855 4 18.808 28.1928 23.5683 -20.3084 2.86715 8.85187
-1856 4 17.2559 27.9215 23.6535 6.51898 5.694 -2.26134
-1857 6 33.646 24.2349 25.2286 -4.54069 1.10679 -14.8717
-1858 4 33.6591 23.269 25.0602 3.54988 10.512 10.2941
-1859 4 34.0237 24.3938 26.1034 0.864522 -9.38336 -2.59148
-1860 6 9.98122 17.6138 2.21344 7.43797 -27.5786 -7.49496
-1861 4 10.832 17.5317 1.73219 -10.6429 3.93943 7.97636
-1862 4 9.86311 16.7639 2.69719 0.409905 15.8492 -4.6087
-1863 6 24.3357 36.801 8.92185 2.98992 -6.60779 12.1866
-1864 4 24.0742 37.6409 8.56425 -5.30422 15.3919 -5.44039
-1865 4 24.7315 37 9.77917 -2.43549 -6.6012 -3.30269
-1866 6 14.4004 4.29557 27.7519 47.583 -3.32523 5.14754
-1867 4 15.335 4.40276 27.3948 -30.4143 -4.44284 13.8265
-1868 4 13.81 4.42145 27.0177 -13.2435 3.17509 -11.8406
-1869 6 13.214 25.4576 35.3169 -22.1271 -24.6319 4.29258
-1870 4 13.1587 25.1592 36.2444 11.1778 9.47444 -6.90086
-1871 4 12.4637 24.9943 34.8985 11.1514 12.2923 -1.08233
-1872 6 43.7301 33.1781 24.4042 -1.93578 -20.5981 16.0744
-1873 4 44.3223 32.959 25.1725 -10.0543 8.3706 -19.7015
-1874 4 44.0713 33.9344 23.9169 6.22405 5.02536 3.22562
-1875 6 6.9686 30.4099 7.14637 29.0056 7.39031 21.9321
-1876 4 6.75777 29.9621 7.98042 -5.17066 0.417247 -5.37485
-1877 4 6.23168 30.2842 6.57126 -23.4728 -6.8193 -11.7975
-1878 6 44.4308 39.4237 21.7855 -4.33275 0.914597 7.54549
-1879 4 43.8654 38.932 21.1541 10.179 9.64354 2.62582
-1880 4 45.001 40.0603 21.3196 -6.51882 -12.4268 -7.79327
-1881 6 1.18424 16.4398 24.9903 -32.4903 25.5998 2.59769
-1882 4 0.976951 16.9992 24.2076 17.4753 -17.2203 8.72915
-1883 4 0.385168 16.6115 25.5394 23.4019 -14.126 -4.16352
-1884 6 8.17355 33.8284 10.6836 -2.7688 -6.92624 14.1509
-1885 4 8.34263 33.4451 9.83813 20.7133 -1.8248 -25.0865
-1886 4 7.32622 33.4212 10.8229 -22.0824 -0.650197 20.9959
-1887 6 45.3734 15.866 40.492 8.57481 -12.1553 -4.93844
-1888 4 44.519 15.6937 40.0698 -0.240559 4.546 7.41406
-1889 4 45.2892 16.6061 41.0987 -5.95018 0.957053 0.609678
-1890 6 38.79 4.28815 15.8976 0.37918 -2.10791 -10.8791
-1891 4 39.6838 3.98516 16.099 -1.14178 2.00828 6.51653
-1892 4 38.4576 4.71748 16.7012 5.69678 -4.45181 -3.36891
-1893 6 21.0946 9.20757 23.9781 -15.5567 7.8487 -28.256
-1894 4 20.9171 8.74785 23.1381 12.0597 -4.77706 12.6228
-1895 4 20.522 9.98378 23.8483 8.03519 -2.74416 16.612
-1896 6 6.47513 36.1489 20.0112 1.62078 -0.443995 1.26518
-1897 4 5.91587 35.3892 19.7749 1.1588 6.62155 -0.72477
-1898 4 7.29927 35.7814 20.3561 -3.99682 -1.77997 -1.59627
-1899 6 17.7466 23.4563 11.2529 28.5847 -29.2717 26.027
-1900 4 17.0283 23.9723 10.9251 -27.3158 17.875 -1.49359
-1901 4 17.6201 23.2782 12.2162 -8.22502 9.28058 -23.7318
-1902 6 2.23619 39.2644 23.5388 49.8561 -28.1857 -22.6679
-1903 4 2.97831 38.9599 24.1359 -27.9038 8.524 -11.8523
-1904 4 2.61824 39.0932 22.6246 -22.7997 11.7085 33.9524
-1905 6 21.7216 10.3211 3.08421 -18.2449 14.4951 30.0936
-1906 4 21.8041 10.0076 2.215 15.0715 -18.3252 -42.7176
-1907 4 20.7597 10.3501 3.18369 2.1836 1.89441 6.77029
-1908 6 13.3346 37.6456 26.8309 31.2085 -13.7023 -2.95714
-1909 4 12.8405 36.9633 27.2803 -9.16641 -7.21061 8.74396
-1910 4 14.167 37.1703 26.5501 -23.1686 18.0804 4.61389
-1911 6 45.6739 9.85296 8.82966 10.4005 6.57186 1.33947
-1912 4 45.3411 9.70411 7.93855 -5.0879 -2.60549 -0.62074
-1913 4 45.1871 9.30295 9.44221 -8.90854 -6.98805 -1.17873
-1914 6 39.813 32.3454 29.581 6.89703 -12.1014 5.95535
-1915 4 39.6485 31.4219 29.3549 -7.08038 -1.01192 -10.7476
-1916 4 40.3223 32.2375 30.3827 0.600223 8.34958 5.32896
-1917 6 39.1399 32.1558 8.97291 22.8595 -6.45003 -40.3239
-1918 4 39.6086 32.0592 8.09926 -10.5081 2.64219 35.3633
-1919 4 38.2198 32.2158 8.71089 -7.955 1.72328 8.07951
-1920 6 29.7568 11.3071 40.3305 36.1908 -28.2332 -10.1569
-1921 4 29.0987 10.6276 40.5022 -6.8613 -0.261357 1.73371
-1922 4 30.5966 10.7518 40.2867 -25.0211 23.0598 -1.19829
-1923 6 24.8367 19.8778 29.8512 -3.76004 22.8831 22.3698
-1924 4 24.8428 19.0032 30.2276 -1.20959 -17.1847 2.11456
-1925 4 24.5914 20.4528 30.618 6.24059 -13.3215 -18.0816
-1926 6 50.0702 29.4819 2.87168 7.70946 6.50978 -10.1722
-1927 4 50.8345 29.4231 3.46787 -5.92296 0.441099 -8.02421
-1928 4 50.4135 29.3271 1.96617 -11.3825 0.248157 19.2026
-1929 6 26.3309 13.2577 37.9673 -13.8105 -3.9786 -34.6653
-1930 4 27.2227 13.0528 37.6163 -4.21147 3.58808 27.148
-1931 4 26.2568 13.475 38.8976 18.37 3.27206 13.6317
-1932 6 24.3356 13.8068 16.1475 3.59325 -0.347239 -0.208698
-1933 4 24.7367 14.1162 16.9522 4.68271 -6.41054 14.6744
-1934 4 24.1923 14.631 15.6832 -6.43367 3.48529 -13.6665
-1935 6 21.9593 25.0956 8.01078 27.9223 3.76027 7.52529
-1936 4 22.6404 25.6041 7.51239 -14.7718 -5.75747 5.32796
-1937 4 22.4795 24.6555 8.71494 -11.0917 7.59151 -10.9937
-1938 6 50.1732 25.2931 29.034 -22.8769 -27.0861 -14.4889
-1939 4 50.9231 25.1249 28.4453 9.52927 7.92169 5.9345
-1940 4 50.3853 25.9631 29.6741 16.3661 14.9722 8.20298
-1941 6 23.1854 6.82331 7.6223 5.22953 23.7057 -4.54178
-1942 4 23.9785 7.3899 7.84298 -26.8007 -12.7469 -6.01791
-1943 4 22.4118 7.42329 7.468 18.2581 -13.076 4.30509
-1944 6 6.92213 5.8571 20.8332 2.72627 6.95854 -11.5419
-1945 4 7.54915 6.58218 20.6217 -11.8273 -13.0803 1.39721
-1946 4 6.56012 5.53917 19.9848 5.57208 -2.46181 7.62025
-1947 6 25.395 39.7583 23.949 6.36773 8.3837 -46.9746
-1948 4 25.6324 38.8356 24.0083 0.522678 -6.92882 12.1803
-1949 4 25.626 39.9451 22.9935 -8.38215 2.07882 31.2615
-1950 6 10.8464 30.695 2.12273 2.92699 -11.4721 29.0623
-1951 4 9.93667 30.8598 2.41274 2.41412 3.42254 -4.79395
-1952 4 11.0072 31.0743 1.26994 -5.60296 10.8359 -22.248
-1953 6 23.0784 40.5299 40.0517 -12.8303 7.3127 -19.6888
-1954 4 23.7801 40.7079 39.3995 -2.98216 -3.06267 5.67195
-1955 4 22.2752 40.9489 39.6621 13.0026 -6.04267 8.58422
-1956 6 29.2116 28.3822 37.564 -38.7174 33.0362 -17.1388
-1957 4 28.2182 28.3913 37.3962 39.4392 -4.09178 7.25715
-1958 4 29.4217 27.5495 37.9564 8.20519 -19.4736 9.10227
-1959 6 1.867 12.1738 18.0852 -6.50713 5.08339 -35.4355
-1960 4 2.57398 11.838 18.6163 6.10024 -5.16113 22.8519
-1961 4 1.13063 12.5086 18.5994 -2.48645 -2.83143 13.3981
-1962 6 35.8305 14.0949 8.56039 26.0881 18.3061 13.156
-1963 4 35.1714 13.4739 8.88749 -16.8661 -4.96187 -13.4504
-1964 4 35.7684 14.4109 7.636 -16.9096 -16.2229 2.78164
-1965 6 9.49198 39.8165 37.5846 25.5398 -19.6342 8.10058
-1966 4 10.4488 39.5668 37.3792 -35.3087 19.1509 -1.98674
-1967 4 9.11285 40.4907 37.0027 15.1686 -3.88151 -5.41116
-1968 6 3.54864 30.3444 19.2746 19.2588 -4.84534 25.5649
-1969 4 4.39288 30.8221 19.2218 -5.35887 2.33403 -8.35831
-1970 4 3.69938 29.8 20.0823 -8.98886 6.07327 -15.723
-1971 6 36.3172 32.3761 17.5568 -52.716 -14.5505 -10.7859
-1972 4 37.1181 32.7413 17.8285 45.3049 23.5946 19.1732
-1973 4 36.5447 31.7674 16.8589 0.0557097 -8.91784 -8.34906
-1974 6 22.0674 24.5243 41.4066 13.5104 10.4808 14.5301
-1975 4 21.9193 25.2614 0.114872 1.55544 -1.48024 -5.36737
-1976 4 21.3782 24.5469 40.7428 -11.5581 2.78113 -8.36201
-1977 6 45.7659 15.6016 11.6394 9.02046 4.78635 -7.96304
-1978 4 46.6299 16.0103 11.8091 -2.50167 -1.58301 0.968075
-1979 4 45.9087 14.6499 11.5698 3.7439 -8.72722 -0.994242
-1980 6 22.3679 20.3809 16.0361 -10.6504 -17.4294 -19.3744
-1981 4 21.763 20.3139 16.7773 -4.42579 5.53693 13.3566
-1982 4 23.0073 21.0579 16.2253 11.6801 17.1208 13.2616
-1983 6 25.8325 25.7487 18.9031 6.26908 13.5994 -10.9759
-1984 4 25.2398 26.4837 18.648 3.49723 -12.6326 6.8661
-1985 4 25.3435 25.2434 19.5576 -3.6765 -3.23145 -0.768961
-1986 6 35.3178 34.202 33.2905 -17.6504 -29.1706 1.13026
-1987 4 35.3983 35.1402 33.2641 1.24044 29.706 -1.15043
-1988 4 34.4344 34.0427 33.6774 7.05439 -0.467604 -1.03347
-1989 6 39.2901 17.1075 17.3833 -11.3112 -26.2042 -1.68945
-1990 4 39.9794 17.7123 17.5836 17.425 19.0869 4.79839
-1991 4 38.575 17.6263 16.9966 -1.50153 2.1098 -0.940241
-1992 6 0.398412 14.9432 21.7856 9.03058 1.70326 -1.90296
-1993 4 54.4474 14.9193 21.5731 -3.898 -0.019948 -1.7993
-1994 4 0.528431 14.174 22.3634 -0.170355 0.861544 -0.399335
-1995 6 15.987 23.2263 17.7743 4.36624 14.6934 -7.14303
-1996 4 15.4857 22.9799 16.9684 3.82047 1.22984 7.38673
-1997 4 16.1722 24.1939 17.7179 -4.44652 -15.4901 1.96988
-1998 6 5.24865 11.1141 17.5618 6.95422 37.8037 -9.42255
-1999 4 4.73778 10.3127 17.5906 4.69561 -15.2682 10.3552
-2000 4 6.07662 11.1201 18.0866 -14.6292 -19.4463 0.240297
-2001 6 9.34435 36.7122 13.2675 14.3848 -20.4853 -8.45434
-2002 4 9.62142 35.7704 13.1913 -3.31983 12.7393 -0.467066
-2003 4 9.65952 37.1602 12.4706 -4.49166 -2.86228 3.29419
-2004 6 25.4918 33.5767 0.585194 -13.2513 47.819 -13.0434
-2005 4 25.5067 34.5261 0.924259 2.87868 -31.0124 -5.96193
-2006 4 25.9276 33.0244 1.21144 10.5779 -12.847 23.4116
-2007 6 17.3034 24.3894 31.3332 -3.83374 11.0726 -5.16798
-2008 4 17.6693 25.1812 30.9068 -1.9735 -3.85303 -0.254684
-2009 4 16.6127 24.6926 31.9382 -2.66612 -1.73239 2.61398
-2010 6 50.552 32.7161 27.7939 3.69414 -2.86079 -12.6149
-2011 4 50.6897 33.0491 28.6758 -0.144502 8.45372 13.0825
-2012 4 49.6264 32.8868 27.6344 -12.0524 -1.73095 -4.05681
-2013 6 2.253 37.2274 16.11 8.45807 0.136394 4.49883
-2014 4 3.21927 37.2459 16.107 -3.10104 -5.97474 -11.5471
-2015 4 2.06307 37.5747 16.9848 -8.61924 1.9026 3.91491
-2016 6 25.7683 33.176 8.40354 -18.9203 -11.3347 4.07551
-2017 4 24.8717 33.1921 8.8134 13.9609 -2.48357 -8.81655
-2018 4 25.7602 32.4226 7.7918 -3.67744 3.53954 1.65329
-2019 6 24.768 7.83219 25.4219 17.632 21.1734 16.2998
-2020 4 25.4945 8.36147 25.0103 -20.1597 -14.0103 5.71998
-2021 4 24.2535 7.44908 24.728 -12.2137 -5.73332 -20.4071
-2022 6 44.006 27.3325 21.546 30.1554 -7.9652 -11.3918
-2023 4 43.2457 27.8583 21.7575 -19.7371 1.57643 -2.46296
-2024 4 43.7964 26.4976 21.0884 -11.5694 12.3441 5.98804
-2025 6 20.8391 32.0716 6.72617 12.9902 -8.35788 -26.5741
-2026 4 21.6065 31.456 6.61879 -16.2643 13.1482 10.0653
-2027 4 20.6646 32.3142 7.64123 9.40483 -3.67012 8.54308
-2028 6 0.615177 26.1024 3.99379 -2.52029 5.686 8.70358
-2029 4 0.872898 25.4419 3.3518 0.34785 -8.86692 -8.8337
-2030 4 1.24928 25.9906 4.70547 -1.00806 2.16518 1.82635
-2031 6 23.6932 0.22266 22.8575 19.6208 -9.09848 8.51526
-2032 4 23.2991 1.09802 22.9795 5.26519 -2.66393 -0.960482
-2033 4 24.6108 0.216177 23.2468 -26.6208 7.90328 -9.41734
-2034 6 35.6316 26.9489 6.47476 -11.9227 4.67096 -7.07616
-2035 4 36.2784 26.7656 7.18499 -0.847143 10.2035 -9.59556
-2036 4 35.6247 27.8854 6.12936 11.6979 -23.4314 22.5499
-2037 6 50.1669 7.09081 18.6924 -7.14542 -1.6973 -3.47771
-2038 4 50.8011 7.27946 17.9805 -1.08143 -0.293524 0.841141
-2039 4 49.7425 7.94753 18.8476 4.63932 0.367722 -3.05405
-2040 6 12.4741 14.8288 12.1922 -8.10271 -9.61402 10.4649
-2041 4 11.6958 14.4794 12.6802 13.1948 7.08912 -7.97814
-2042 4 12.1183 15.3251 11.4609 -4.91784 2.70917 -6.99785
-2043 6 52.4614 22.3688 36.3388 -11.0199 -17.3524 -23.0567
-2044 4 51.6251 21.9183 36.1306 -2.17212 11.6706 13.3338
-2045 4 52.9952 21.963 35.6316 8.38603 12.1418 11.4133
-2046 6 41.778 11.4842 39.1192 -2.94788 -8.5466 -71.3066
-2047 4 42.0712 11.6935 39.9642 18.9262 14.1801 48.2999
-2048 4 42.4688 11.7778 38.472 -13.5225 -5.5757 18.7019
-2049 6 13.7869 22.5139 39.1025 -32.0544 -7.10206 -10.9841
-2050 4 12.8164 22.2898 39.2995 40.1723 6.0649 -15.4789
-2051 4 14.0276 22.2847 38.1645 -11.932 2.241 24.8997
-2052 6 28.7471 19.519 21.8427 26.201 -31.4587 -3.42241
-2053 4 29.5077 18.8642 21.7553 -27.3151 19.4313 7.21597
-2054 4 28.709 19.939 20.977 -1.33904 3.86677 -3.41873
-2055 6 8.35104 21.6464 36.3873 -9.70021 11.1463 1.78198
-2056 4 8.59231 22.5715 36.3877 5.92817 6.74417 -5.91108
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diff --git a/examples/amoeba/dump.water_box.amoeba.1.test b/examples/amoeba/dump.water_box.amoeba.1.test
deleted file mode 100644
index 9019401850..0000000000
--- a/examples/amoeba/dump.water_box.amoeba.1.test
+++ /dev/null
@@ -1,7227 +0,0 @@
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-602 2 0.330359 7.36323 17.9184 0.96629 -9.78644 0.159833
-603 2 1.05514 7.47868 16.5422 0.732192 -3.11516 17.9471
-604 1 12.7562 5.15096 15.6457 43.4314 -6.34677 13.892
-605 2 13.4512 4.55662 16.0315 -22.7809 11.2033 -14.7919
-606 2 13.2414 6.00335 15.5788 -11.6166 -6.13865 2.23982
-607 1 2.53993 3.38757 4.97618 -22.6627 40.6834 48.2045
-608 2 1.7609 3.18232 5.58922 26.9518 1.19035 -20.1247
-609 2 2.84154 4.31546 5.27885 -5.90416 -46.089 -11.2441
-610 1 8.33186 11.2983 13.4548 -26.6082 5.68838 43.1719
-611 2 8.4244 11.0562 14.4444 7.75654 0.873515 -50.9507
-612 2 8.91168 10.8786 12.8197 22.3442 -13.0535 12.4472
-613 1 12.8689 1.31514 13.3384 2.90045 58.5941 -12.9641
-614 2 13.42 1.58034 12.5659 -7.54964 -19.9936 10.3698
-615 2 12.4231 2.17844 13.5496 8.73522 -32.0886 -3.11014
-616 1 6.34008 13.7169 2.14963 -18.1698 -8.87317 18.5321
-617 2 5.63978 13.877 2.82959 15.2612 6.49493 -20.3543
-618 2 6.88351 13.0442 2.56282 10.2537 -4.17084 0.110729
-619 1 15.9206 6.61444 12.7992 -24.6515 -28.5257 0.353752
-620 2 16.3106 7.25195 12.2393 18.8127 19.5603 -18.6955
-621 2 16.4213 6.59661 13.608 8.17022 1.84551 14.3752
-622 1 16.8298 0.712824 9.59482 4.92561 -19.6459 1.56363
-623 2 16.8791 18.3713 9.72616 -6.7933 22.7031 -2.37673
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-626 2 5.32447 11.4591 8.84151 13.2611 12.3623 -11.7456
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-628 1 2.88754 8.61261 0.453821 16.629 -12.4076 -25.9584
-629 2 2.45212 8.04764 18.3917 -7.9132 30.8844 23.5565
-630 2 2.34875 9.28564 0.895642 -16.9187 -4.58083 -11.1609
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-634 1 6.7142 15.6951 6.55167 21.2433 7.58031 13.0519
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-637 1 6.445 13.1807 5.57797 -4.95716 -23.6388 -1.26087
-638 2 6.7301 13.9465 6.07331 -1.77634 9.04977 6.94523
-639 2 6.09943 12.5433 6.22286 1.34041 6.33507 -0.553394
-640 1 16.8242 12.5629 9.83758 4.06472 -20.7324 4.78658
-641 2 16.9985 11.8651 9.16533 -5.27225 15.8277 3.76725
-642 2 16.5644 13.3844 9.42716 1.03985 5.07871 -11.9
-643 1 6.03738 2.95058 2.86354 -7.03855 -25.5492 -1.19629
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-645 2 5.57703 2.61747 2.09059 -4.9021 -9.32473 -6.53819
-646 1 10.9114 3.33767 3.30112 5.22699 -4.50477 6.26496
-647 2 10.297 4.02722 3.58926 -1.95634 -6.20434 -4.73409
-648 2 10.5127 2.84524 2.57795 -5.80356 2.60284 -4.41077
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.68613 7.08001 17.9478 -7.01358 -5.91592 2.73538
-2 2 7.77987 6.83016 18.2266 16.0785 4.58355 -9.56375
-3 2 8.81561 6.77572 17.042 -2.60158 -2.67368 4.89818
-4 1 18.5411 8.25019 6.8397 -3.31911 20.0829 53.2463
-5 2 0.132112 7.95881 5.98338 15.0803 -17.7916 -37.9407
-6 2 0.419079 7.77779 7.52768 -3.57438 0.834533 -17.4022
-7 1 8.38502 18.5543 6.8162 17.8503 9.74549 -0.663478
-8 2 9.33656 0.12202 6.71165 -15.3958 -3.25669 1.14423
-9 2 7.91896 0.595612 6.31609 0.0971505 0.0480551 2.20998
-10 1 6.59239 1.84347 11.7106 33.6248 -3.3918 -11.5419
-11 2 5.88602 2.36507 12.0365 -24.0057 14.4643 13.3031
-12 2 6.19621 1.03555 11.4016 -9.54455 -15.1367 -3.43817
-13 1 7.13469 5.75647 2.33282 -16.0707 1.2807 18.6339
-14 2 6.47472 6.10605 3.02238 22.3175 -2.25238 -34.2201
-15 2 7.09016 6.23688 1.47486 -10.0175 -2.52095 21.7818
-16 1 16.2156 10.1493 16.1334 -27.9935 4.46583 14.8083
-17 2 17.0011 10.2168 15.6173 19.2784 7.57164 -10.1711
-18 2 15.8457 11.0427 16.2776 9.29404 -6.61316 -4.9073
-19 1 10.6069 15.0238 2.30809 -6.31705 -20.7544 -7.43742
-20 2 10.5597 14.4327 3.07214 -0.102442 0.508968 4.74876
-21 2 11.0526 15.7982 2.62807 10.1844 15.1967 6.36644
-22 1 17.1594 8.2489 10.3903 7.52685 0.546464 5.9579
-23 2 16.5819 8.79937 10.9325 -0.0424193 4.91704 3.34034
-24 2 17.9857 8.74574 10.257 -6.36369 -4.03495 0.916497
-25 1 14.8922 15.8683 16.3299 23.5339 -10.8154 7.03311
-26 2 14.0097 16.1903 16.2206 -28.4756 7.26009 1.81472
-27 2 14.9055 15.3621 17.1614 -4.45807 1.9077 -0.883551
-28 1 12.1657 13.3863 0.41518 7.67499 -13.0963 13.9948
-29 2 12.1102 13.7181 18.1579 -7.06431 5.66946 -3.72811
-30 2 11.6673 13.9211 1.04936 -4.85696 8.50836 -7.81927
-31 1 9.27628 5.36844 4.05123 -34.192 4.59602 9.65195
-32 2 8.65917 5.24858 4.84371 24.3198 3.71877 -28.2857
-33 2 8.65376 5.51218 3.29446 11.8948 -3.58803 14.2972
-34 1 1.82985 4.27304 11.6494 -12.5424 24.0017 -6.14821
-35 2 1.72713 5.22025 11.9335 1.67264 -20.3932 -8.37626
-36 2 2.38183 3.84857 12.2925 10.2742 -10.1374 14.5925
-37 1 1.96666 6.8371 8.3675 -1.07206 -9.37897 -7.64517
-38 2 2.48137 7.16021 9.09528 7.6819 14.0614 11.7347
-39 2 1.91994 5.89719 8.57067 -2.65468 -6.85216 -5.3032
-40 1 5.40566 4.39875 7.93795 -15.0212 -10.7202 -17.6012
-41 2 5.47911 3.43644 7.82861 5.00513 7.47325 10.3929
-42 2 4.74947 4.60653 7.2496 8.53973 6.88839 10.8311
-43 1 3.24286 2.9209 17.5475 -3.50993 31.6723 15.8788
-44 2 3.91538 3.33593 16.9792 1.14815 -4.85754 -1.50754
-45 2 2.90196 3.68515 18.1088 4.46159 -27.603 -16.229
-46 1 7.46543 5.27113 6.11173 -0.267366 -14.8618 42.036
-47 2 7.89952 5.61794 6.92737 -2.28349 10.3868 -28.0837
-48 2 7.00366 4.5014 6.50229 0.780861 12.0869 -17.1147
-49 1 9.7753 7.01959 11.9799 12.4421 -0.327694 33.7281
-50 2 10.3285 6.37932 11.5448 5.34489 -7.46932 -11.0014
-51 2 9.14168 7.33293 11.3548 -18.5265 5.10994 -23.2436
-52 1 14.1114 3.54906 8.03925 -21.2079 2.70274 -24.764
-53 2 13.5379 4.24737 7.67406 9.42135 -8.95765 0.532077
-54 2 14.4057 3.90023 8.85862 11.8721 11.0917 26.6467
-55 1 4.80077 17.263 4.02669 -14.2573 4.92943 -10.2324
-56 2 5.55275 17.8868 4.11075 -15.7048 -9.31229 -6.31173
-57 2 4.21849 17.485 3.25536 16.798 3.03083 13.1086
-58 1 16.5008 16.6241 10.052 9.35033 0.377019 -20.0251
-59 2 16.0742 16.3966 10.8515 -13.0635 -0.25069 32.9814
-60 2 15.9476 16.1716 9.40786 2.84148 0.00630379 -7.36632
-61 1 1.95698 4.92664 0.48601 10.6785 6.17321 -0.923017
-62 2 2.54546 5.28332 1.19783 -10.1544 -3.94981 -19.1082
-63 2 1.86706 5.64777 18.4726 -0.259245 -4.73099 10.3692
-64 1 11.8035 13.3621 16.2801 -12.0315 -31.2076 -16.8087
-65 2 11.3006 12.5351 16.4295 -1.37085 13.2186 10.8936
-66 2 12.2283 13.1244 15.4353 5.36339 15.8055 8.10642
-67 1 10.1086 11.0623 16.95 16.2363 -23.6439 1.11167
-68 2 10.572 10.1938 17.105 -14.3776 22.5927 -6.24497
-69 2 9.21542 10.8357 16.6616 -0.160324 -0.0991661 2.29857
-70 1 11.7231 17.5369 13.4667 -11.0418 -25.624 2.08744
-71 2 12.2825 16.9797 12.896 1.06573 10.1819 1.6514
-72 2 12.0497 18.4302 13.3866 8.679 12.3703 -3.21063
-73 1 6.34404 9.31427 12.2267 -10.7289 -25.2447 -16.4149
-74 2 6.95388 8.98312 11.5319 -2.39052 10.1346 10.7157
-75 2 6.76108 10.0063 12.722 17.2241 14.9443 4.4156
-76 1 16.2191 12.7237 2.7003 -6.42998 -13.8373 4.3175
-77 2 16.9936 13.1939 2.44509 26.0904 7.71252 -7.79508
-78 2 15.5637 13.4111 2.72948 -20.2851 11.8065 3.04981
-79 1 0.635855 12.5646 5.86231 -29.6975 10.9384 -12.0161
-80 2 0.906184 12.4779 4.92975 2.15237 -1.21985 12.1118
-81 2 18.3245 12.8391 5.75844 29.6273 -11.2198 7.31028
-82 1 5.19222 16.3868 18.4948 24.5889 -0.529385 -6.85369
-83 2 5.88953 15.8781 18.0466 -13.534 -2.69513 -2.10794
-84 2 5.71609 16.8872 0.480999 -10.5805 4.6302 6.45748
-85 1 0.515864 7.62939 4.0653 41.0474 19.9956 -23.6294
-86 2 18.5677 8.05158 3.40199 9.2753 -7.28591 11.0746
-87 2 1.47269 7.84683 3.73678 -46.4137 -9.00167 19.6367
-88 1 3.14217 8.89553 6.52533 -39.0459 6.50689 -6.5056
-89 2 3.57285 8.63007 7.33767 0.0694837 -1.26665 5.56399
-90 2 2.14756 8.93745 6.67407 38.5311 -3.64433 -0.906695
-91 1 7.31414 10.3036 16.1763 -22.1518 3.21861 21.8391
-92 2 6.53268 10.4772 15.6415 8.43374 -0.0418936 -5.11234
-93 2 6.92709 10.2964 17.0866 13.3044 -2.27208 -10.5118
-94 1 11.1096 1.06093 5.00144 -6.80657 -2.48033 -19.8934
-95 2 11.1672 1.90146 4.5306 6.84499 7.0717 9.43568
-96 2 10.7236 0.515071 4.29558 2.64862 -9.02148 12.7331
-97 1 4.44354 2.70015 13.2121 -7.85281 -5.62302 -11.5877
-98 2 4.59136 3.20795 14.0303 0.103412 -15.4758 0.294405
-99 2 4.3686 1.71349 13.3622 2.85998 26.6352 12.1157
-100 1 8.41457 10.0307 1.78829 1.66015 -12.4273 17.1623
-101 2 8.40835 10.6665 2.53096 -1.47245 -0.417386 -5.09881
-102 2 8.60407 9.1525 2.20287 -3.10051 22.5249 -10.5265
-103 1 10.5229 1.75436 15.5533 -10.8574 -2.31 -4.36647
-104 2 11.4367 1.69676 15.8141 13.1269 -3.82494 7.61076
-105 2 10.5487 1.84704 14.5957 -9.26118 2.80358 -1.94415
-106 1 2.76968 12.9399 7.75003 -7.62511 -10.5749 7.18171
-107 2 3.32023 13.5874 7.29614 -2.30989 2.01815 -3.81018
-108 2 2.03946 12.7099 7.15165 5.79412 3.19458 -2.23462
-109 1 3.64251 11.6901 5.3273 -16.0178 -10.9709 -3.95767
-110 2 3.35804 11.041 6.0007 8.31372 10.277 -11.7948
-111 2 2.86611 11.8409 4.75105 13.6859 -0.281218 5.78901
-112 1 6.88155 14.4797 16.8524 -8.387 2.95998 -0.938339
-113 2 7.57426 13.8507 16.6622 5.60788 -2.76391 3.60002
-114 2 6.54738 14.7428 15.9834 -3.14908 -1.19839 3.78249
-115 1 14.1759 14.5423 3.40785 14.1775 -0.803279 -11.9449
-116 2 13.6583 15.316 3.2037 -5.78511 13.0134 -4.56688
-117 2 13.7723 14.1777 4.18517 -7.95121 -12.1195 11.7606
-118 1 8.26975 18.1784 16.0718 57.0984 -9.85256 5.13508
-119 2 8.90468 17.4721 16.3223 -30.0265 -6.05197 -2.08742
-120 2 8.93252 0.246004 16.0158 -21.102 13.2242 -8.22396
-121 1 4.73201 1.6168 4.90814 8.59128 29.3629 -19.7592
-122 2 3.91099 2.13549 5.04668 12.4977 -9.17326 -4.88478
-123 2 5.26431 2.14928 4.23236 -22.3039 -21.7635 28.9569
-124 1 15.1182 12.8405 16.4381 19.169 -3.61406 36.631
-125 2 14.6612 12.9963 17.2965 -1.87916 -0.605635 -21.6052
-126 2 14.5331 12.7051 15.7087 -30.2626 -2.71441 -16.8094
-127 1 15.786 18.3864 16.793 25.1295 13.8681 33.7963
-128 2 16.4578 18.6099 17.5315 -31.6416 -14.5347 -31.3905
-129 2 15.6162 17.4305 16.8164 1.02724 4.80811 3.46398
-130 1 1.14089 1.13731 16.5539 1.05247 19.7088 19.8175
-131 2 1.92337 1.60495 16.9036 -3.97271 -4.80748 -10.3705
-132 2 0.461096 1.48073 17.164 6.66439 -11.1518 -10.5802
-133 1 18.0862 4.58432 15.8734 11.1688 -12.2484 -2.69667
-134 2 18.5694 3.95442 15.2994 -8.21946 11.4291 8.6944
-135 2 18.5872 4.69164 16.6898 0.203498 -2.64567 -2.95902
-136 1 12.2303 16.9505 16.1288 -38.2728 -13.2591 26.8237
-137 2 11.3888 16.5791 16.5378 36.1694 7.82178 -3.50336
-138 2 11.9114 17.1502 15.2549 6.78701 5.10115 -22.4581
-139 1 15.8814 2.54765 17.9709 5.97775 7.55467 -0.319093
-140 2 15.7733 3.43717 18.3784 -1.8513 -17.3861 -11.5789
-141 2 15.6471 2.5946 17.0126 2.53833 6.86428 19.1803
-142 1 6.70799 13.8021 10.253 -1.58408 1.43394 8.76454
-143 2 6.59288 13.5189 11.1728 1.36627 8.87991 1.27306
-144 2 6.58321 12.9942 9.75946 1.30239 -6.02422 -13.3165
-145 1 10.1413 18.2148 2.80353 9.44086 30.3012 -19.3156
-146 2 10.2266 0.305071 2.14691 0.267733 -14.8877 14.3982
-147 2 9.27777 17.8669 2.60695 -13.096 -6.5965 0.845742
-148 1 2.97176 17.7529 6.06326 -6.30899 -0.645097 35.0899
-149 2 2.08427 17.6133 5.69483 9.57331 2.68214 -12.771
-150 2 3.63239 17.8017 5.37586 1.28926 -2.69105 -18.2517
-151 1 12.5668 16.9974 7.96757 -20.2971 -18.5655 21.3419
-152 2 11.8856 16.2971 7.95074 9.26888 3.31932 -10.856
-153 2 12.3344 17.4798 8.78306 11.437 7.92329 -7.28752
-154 1 14.8861 15.2795 8.28974 -15.7554 0.3814 10.2226
-155 2 14.0374 15.7294 8.25106 -5.80199 2.88483 11.5438
-156 2 15.1981 15.4683 7.42207 26.2963 -2.4275 -26.3232
-157 1 17.5473 18.3112 0.374559 -18.2134 -6.45531 -4.6775
-158 2 18.2634 17.761 0.12213 22.8374 -25.4457 -15.3465
-159 2 17.9951 0.303427 0.894204 5.3706 29.2695 18.8411
-160 1 0.910079 10.3754 1.4141 -19.386 -45.7403 28.0244
-161 2 0.0926857 9.86966 1.69283 27.9138 11.9581 -5.7438
-162 2 0.554372 11.07 0.90565 -10.4877 37.4892 -28.5805
-163 1 1.56425 12.1843 3.32385 10.4497 17.8757 14.7846
-164 2 1.39557 11.5297 2.67534 -6.58566 -33.3087 -13.0061
-165 2 1.62643 12.9551 2.76927 3.66066 18.4363 0.784965
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-167 2 -0.0171494 17.9122 5.24737 -12.9669 22.3753 -0.718336
-168 2 0.416337 16.5086 5.40997 -1.38762 -39.6682 22.4532
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-172 1 16.7947 2.33154 13.2859 2.87858 8.18604 -25.1476
-173 2 17.0129 2.55787 12.3417 -6.42954 -5.0835 25.2497
-174 2 16.4749 1.41822 13.3005 0.0523867 -3.46078 1.59731
-175 1 2.46566 15.827 12.1934 26.7468 -10.5365 13.2985
-176 2 2.93451 15.5288 13.0073 -9.90545 6.65681 -19.023
-177 2 2.95128 15.4495 11.4346 -3.9234 5.36807 1.6728
-178 1 16.4371 15.5461 5.94503 -4.66267 19.6238 -8.97399
-179 2 17.3612 15.5093 6.28134 -9.63254 6.93473 -7.38316
-180 2 16.3109 16.2991 5.29174 10.2179 -16.1602 20.4085
-181 1 5.84392 5.02209 11.7979 1.85982 -4.44524 -6.98506
-182 2 5.51366 5.87933 12.041 -2.35542 15.5447 8.97079
-183 2 5.10963 4.44446 12.0068 -1.26359 -10.5886 0.396425
-184 1 15.2223 4.8645 0.724291 -23.0156 -11.391 23.7803
-185 2 14.7624 4.52384 1.55825 21.1304 12.2284 -22.5635
-186 2 14.5125 5.05103 18.7394 0.751055 2.39009 4.23042
-187 1 16.343 16.2984 2.11648 10.3227 5.9227 -27.7144
-188 2 16.0112 16.8052 2.83865 -11.2354 10.0489 28.078
-189 2 16.6417 17.0002 1.51324 -1.84363 -9.29214 0.277829
-190 1 0.300695 4.8777 3.79796 -11.7144 38.8206 3.66766
-191 2 0.319109 5.88664 3.94702 6.24107 -45.2605 -6.61048
-192 2 1.15751 4.50056 4.01017 2.49534 2.82459 2.96224
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-194 2 2.98085 14.609 15.9661 -8.47597 15.0336 -19.5599
-195 2 2.47925 15.8529 15.1074 -0.728265 -0.613609 8.13891
-196 1 1.11951 14.5697 9.5576 17.0302 46.4745 -20.2694
-197 2 2.08903 14.5584 9.38425 -20.4257 -12.3501 8.75388
-198 2 0.805573 13.7616 9.91809 5.52927 -28.6811 10.8766
-199 1 13.6617 16.6633 11.5459 -10.7506 10.3565 -21.4971
-200 2 13.3218 17.4276 11.0158 5.92664 -14.8533 17.3679
-201 2 13.3915 15.8986 11.0154 -3.11899 -0.859159 7.39997
-202 1 4.73366 1.47986 0.719369 -25.3145 -4.02421 3.51446
-203 2 4.15092 1.98399 0.125941 8.58395 1.79335 0.854136
-204 2 4.09918 0.853913 1.13528 12.7275 2.9151 -0.0185569
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-207 2 1.89543 17.725 12.2367 7.95706 -17.4489 5.30436
-208 1 11.5469 10.1058 4.11116 26.1716 14.4711 -26.2735
-209 2 11.5284 10.5631 3.21886 -3.69376 -13.1884 23.9867
-210 2 12.5118 10.0773 4.36205 -26.1062 -0.534026 -7.20275
-211 1 8.37237 12.1712 3.75254 -13.3709 24.5961 46.1376
-212 2 9.17249 12.5936 4.11701 3.41223 -8.92861 -19.033
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-481 1 15.2079 4.3816 10.7747 2.87683 -10.6846 -6.34453
-482 2 16.1141 4.09829 10.8354 14.0041 -14.4682 -8.99775
-483 2 15.2413 5.10857 11.3759 -13.982 19.572 13.657
-484 1 11.1943 6.12299 0.161942 7.30858 3.38886 3.78771
-485 2 11.3169 5.17116 0.363074 -11.79 12.5462 -9.55941
-486 2 10.2709 6.35961 18.5708 8.1781 -12.6509 6.67443
-487 1 0.185288 11.3311 15.1365 -30.887 25.32 -22.6423
-488 2 18.3259 11.8316 14.411 15.9364 -20.9841 19.9458
-489 2 18.5436 11.8171 15.9275 6.31494 -1.3813 -2.75882
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-498 2 17.375 4.39451 4.72672 17.8313 -3.46111 1.89189
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-519 2 8.05034 12.5239 7.91838 26.5695 6.53823 20.3475
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-534 2 9.20096 3.38667 12.9408 -6.30409 9.38042 4.37845
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-538 1 3.23128 8.35577 3.63883 6.10249 8.71431 60.2633
-539 2 3.54401 9.08838 3.13137 7.96401 15.5303 -21.3649
-540 2 3.46232 8.64756 4.58519 -13.4978 -19.9669 -35.5279
-541 1 5.63324 7.19832 8.5125 -13.133 -10.0414 6.96154
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-543 2 4.92213 7.36133 9.14092 2.83191 13.4678 4.26874
-544 1 14.878 1.27944 2.0109 -7.35803 -30.2596 -13.1701
-545 2 14.8616 1.98275 2.64555 4.54601 24.3613 2.83628
-546 2 15.264 1.50064 1.14913 0.22226 12.7122 6.62367
-547 1 8.2353 15.1956 0.84899 9.2054 13.6294 -15.3468
-548 2 9.04355 15.0937 1.38227 -7.5254 -5.87742 4.76726
-549 2 7.50355 14.6763 1.20804 4.58246 -4.32042 7.88142
-550 1 15.6328 1.34461 7.23795 -19.9173 -11.1245 -9.46976
-551 2 14.9591 0.718796 6.85982 16.5955 19.1651 8.9454
-552 2 15.1508 2.16575 7.45752 1.02199 -7.71962 -3.30529
-553 1 4.91374 13.0908 18.526 15.2565 -4.60213 14.3208
-554 2 5.33439 13.1154 0.77269 -6.07604 1.59812 -16.6926
-555 2 5.51105 13.5936 17.9543 2.83588 -2.74206 0.160853
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-559 1 12.0721 3.03363 18.372 7.89134 -10.3745 2.1206
-560 2 12.0185 2.56449 0.551271 -8.88822 8.03447 17.3967
-561 2 12.5632 2.36483 17.898 4.02516 4.57474 -24.0136
-562 1 13.2076 12.6757 5.17908 4.47921 -5.37266 1.03993
-563 2 13.7293 11.9632 4.79272 -2.12471 -1.88137 -7.76598
-564 2 13.3867 12.5644 6.11349 -3.52883 8.17381 9.78336
-565 1 6.04737 7.04753 0.0353989 10.049 -23.447 -5.31085
-566 2 6.01346 7.99319 18.6275 -7.37118 27.2698 7.20756
-567 2 5.32085 6.74358 0.593628 -6.10646 3.40609 1.47388
-568 1 17.7373 16.0235 15.0083 12.9173 -11.5355 46.7271
-569 2 16.9426 16.5159 15.2406 -3.68569 -0.0523083 -17.9381
-570 2 17.9142 15.8937 14.0864 -12.7219 4.58342 -31.2732
-571 1 13.1912 1.0014 16.5506 10.6966 -14.1722 10.2872
-572 2 14.1553 0.911674 16.6931 -11.9901 3.10273 -3.01829
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-574 1 11.1133 14.5665 7.20897 13.0955 23.3619 -16.6223
-575 2 10.3963 14.2935 7.74934 -21.4591 -15.3449 18.7975
-576 2 11.8402 13.9563 7.34501 4.8973 -5.05394 6.63835
-577 1 17.5096 8.63113 2.08657 0.966478 12.3426 12.6691
-578 2 16.6632 8.50317 2.50987 -10.5053 2.55961 10.3047
-579 2 17.5113 7.91267 1.47949 7.23292 -21.4893 -25.4513
-580 1 12.353 7.99884 2.01581 -2.70101 10.6364 -12.6504
-581 2 12.1945 8.88312 1.63494 1.68617 -6.44935 12.5501
-582 2 11.9639 7.41552 1.35659 -1.58766 -9.18843 -2.08326
-583 1 11.8879 14.6194 10.3406 -20.0746 -33.6598 -22.8547
-584 2 12.0361 13.784 9.8263 4.17148 28.2224 18.5196
-585 2 10.9018 14.6878 10.3309 21.6541 8.7111 3.83339
-586 1 6.88836 7.04362 15.6058 16.1194 20.5136 16.4981
-587 2 7.8035 7.27617 15.3369 -14.4637 -10.2261 -3.41305
-588 2 6.75267 7.59066 16.4113 -4.12685 -13.7627 -18.0291
-589 1 8.00073 4.72844 13.473 32.6072 13.4681 12.0072
-590 2 7.24466 4.78195 12.9199 -26.1194 -0.34176 -19.7698
-591 2 8.43099 5.60279 13.3668 -6.56701 -17.694 4.3215
-592 1 13.409 12.181 14.2619 -2.29334 -12.519 -3.59046
-593 2 13.0674 11.2691 14.1939 2.47622 3.528 5.79283
-594 2 13.8091 12.3245 13.3914 2.14013 7.29019 1.49174
-595 1 14.8335 9.42126 7.30208 -1.23415 -9.7028 -7.755
-596 2 15.6553 9.87909 7.43544 15.0677 5.06613 0.278043
-597 2 14.1895 10.0298 7.62302 -19.0881 6.3544 7.09879
-598 1 12.6523 17.0615 3.07749 -9.63712 20.8437 4.73829
-599 2 12.9489 17.4748 3.92954 -9.59054 -7.90452 -22.4084
-600 2 12.0211 17.6908 2.6147 24.5964 -20.1603 22.3384
-601 1 1.16316 7.14216 17.4575 -7.53687 9.98877 -12.7143
-602 2 0.304551 7.18474 17.9202 3.89796 -5.88799 -6.19513
-603 2 1.03245 7.53978 16.5617 1.30151 -5.77621 16.2427
-604 1 12.7701 5.15004 15.6505 19.6392 -10.8067 9.95473
-605 2 13.4563 4.50157 15.9538 -13.2351 19.2956 -11.0391
-606 2 13.2014 6.03319 15.6187 -0.0564141 -13.897 1.41482
-607 1 2.5292 3.39223 4.98971 -11.294 24.8894 43.5462
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-609 2 2.95221 4.24201 5.36402 -18.0427 -37.3772 -14.0443
-610 1 8.3195 11.2975 13.4498 34.4282 -42.0873 60.0692
-611 2 8.53145 10.9623 14.3727 -32.5783 27.093 -24.5589
-612 2 9.06913 10.8398 13.0623 -1.46455 6.72769 -32.5395
-613 1 12.8789 1.33599 13.3369 -0.326833 21.0111 -2.4484
-614 2 13.4114 1.42549 12.5087 -12.3149 4.19021 14.3531
-615 2 12.3728 2.16885 13.5095 17.1543 -18.8215 -15.124
-616 1 6.3438 13.6989 2.14861 -9.76603 2.4566 0.239062
-617 2 5.66699 13.9965 2.80165 17.5467 -9.19207 -8.6938
-618 2 6.94024 13.0708 2.57673 -0.273551 -0.649347 7.27334
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-620 2 16.3967 7.19214 12.2261 12.0088 12.5524 -15.4249
-621 2 16.3823 6.6241 13.6257 5.92705 1.19016 14.7721
-622 1 16.8355 0.712467 9.59592 -3.36362 -23.3789 -3.56206
-623 2 16.7779 18.376 9.75078 1.74957 20.9638 -0.413143
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-629 2 2.27197 8.22062 18.4324 34.822 -7.67477 5.45833
-630 2 2.23776 9.23156 0.789096 17.398 15.3469 20.296
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-636 2 7.01002 16.1566 5.74315 2.18916 7.51026 7.17736
-637 1 6.44608 13.1679 5.58195 -4.20705 -14.9444 9.79279
-638 2 6.65412 13.9682 6.06813 3.08652 7.67851 0.170606
-639 2 6.07667 12.5708 6.24938 0.761343 1.39557 -4.00611
-640 1 16.8208 12.5604 9.84104 -2.42329 -13.6856 -22.0974
-641 2 16.9708 11.9197 9.11347 0.32984 0.887075 14.5477
-642 2 16.637 13.3652 9.35916 0.987515 11.3295 4.43609
-643 1 6.04174 2.95051 2.84722 -0.719082 -29.0389 17.5165
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-646 1 10.912 3.32579 3.30021 -11.54 -3.72468 -0.286686
-647 2 10.265 3.99241 3.57025 6.99069 0.708994 3.18227
-648 2 10.4899 2.90229 2.54711 3.22659 -3.75767 -5.68185
-ITEM: TIMESTEP
-20
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.70913 7.06604 17.9499 1.08039 -7.3052 -10.6944
-2 2 7.76309 6.93671 18.0927 2.86377 -0.0634365 6.14939
-3 2 8.89082 6.62218 17.113 -0.435012 1.17195 3.96762
-4 1 18.5701 8.27154 6.84569 7.63886 -4.25596 16.0618
-5 2 0.0770478 8.01704 5.94511 2.80666 -2.10014 -27.175
-6 2 0.448594 7.6266 7.34851 -2.05713 5.96795 6.45131
-7 1 8.39922 18.5714 6.82203 6.72948 10.2859 -1.45868
-8 2 9.32775 0.155905 6.65662 -6.00666 -1.87083 0.283604
-9 2 7.88802 0.6421 6.41318 2.19693 -3.22314 0.641978
-10 1 6.59462 1.83749 11.6886 4.57701 1.91935 4.50468
-11 2 5.92153 2.26167 12.2253 -5.29818 6.79114 -2.36061
-12 2 6.2022 0.990271 11.4833 -4.39091 -13.1588 -5.35683
-13 1 7.12455 5.7334 2.35273 -30.6289 32.8622 11.4294
-14 2 6.61502 6.28908 3.00258 14.1285 -25.9969 -7.59408
-15 2 6.93422 6.24286 1.54682 10.1555 -14.3812 -3.81516
-16 1 16.2065 10.1646 16.1262 8.40668 11.1152 -6.07805
-17 2 17.0895 10.2474 15.7446 -2.7739 -5.15617 3.84543
-18 2 15.9438 11.0841 16.2665 -7.12418 -3.1551 3.11568
-19 1 10.6155 14.9936 2.32061 -1.92123 -0.42827 -4.10202
-20 2 10.587 14.5409 3.17342 -1.90113 -4.17135 2.45193
-21 2 11.1106 15.7965 2.49753 3.42935 4.58062 3.08668
-22 1 17.1538 8.25609 10.4362 5.05968 0.945942 4.2849
-23 2 16.7065 8.97876 10.9029 -1.41924 -5.56537 3.25582
-24 2 18.0123 8.61559 10.168 -2.45464 0.72557 0.389593
-25 1 14.8661 15.8683 16.3562 3.75833 -10.1031 -0.407994
-26 2 13.9609 16.1531 16.2809 -17.2441 8.84265 -1.93831
-27 2 14.8525 15.2671 17.1114 5.79928 3.60638 8.20478
-28 1 12.159 13.3907 0.439783 -6.21112 9.36015 -5.49833
-29 2 12.0312 13.5738 18.1447 5.07318 -6.56614 -2.93527
-30 2 11.6434 14.08 0.875998 -3.18612 -5.19303 11.2101
-31 1 9.2695 5.40921 4.0396 -15.9764 -20.2303 6.13461
-32 2 8.8083 5.02157 4.82949 8.30048 18.0685 -17.5094
-33 2 8.61456 5.30675 3.30783 11.5288 9.4755 11.0493
-34 1 1.82939 4.25621 11.6493 -6.71206 2.38393 -0.709376
-35 2 1.74358 5.20905 11.8686 0.595776 -11.527 -1.23597
-36 2 2.30823 3.82152 12.3665 0.967745 0.8605 0.134832
-37 1 1.98223 6.83069 8.36497 -5.35455 0.0641687 -19.1444
-38 2 2.41924 7.2303 9.11786 5.68758 -2.51321 7.89524
-39 2 2.03012 5.87061 8.47368 0.241822 -0.370612 9.81388
-40 1 5.39801 4.40718 7.93771 10.9733 2.82986 12.12
-41 2 5.47637 3.44759 8.05616 -6.09239 2.90192 -10.948
-42 2 4.7514 4.61131 7.25273 -1.49389 -3.85519 0.176314
-43 1 3.26825 2.92232 17.539 -14.9988 14.8633 6.4114
-44 2 3.91862 3.43305 17.0175 -2.74895 -4.28964 2.11315
-45 2 2.69145 3.57031 18.023 20.6758 -7.505 -11.8237
-46 1 7.47034 5.2735 6.10589 -2.49502 5.37071 -3.04547
-47 2 7.84271 5.98269 6.68437 -5.78386 -20.7203 -0.884416
-48 2 6.94663 4.6123 6.60405 7.6241 17.9385 5.03136
-49 1 9.77266 7.01281 11.9821 10.4665 -1.38292 10.7277
-50 2 10.3585 6.42202 11.517 6.59042 -6.6592 -2.49871
-51 2 9.12807 7.25863 11.3259 -16.7919 6.8996 -8.63143
-52 1 14.096 3.56038 8.06303 -5.03459 -1.11151 -11.1946
-53 2 13.7156 4.24767 7.5046 0.899669 0.845681 1.92473
-54 2 14.4812 4.01512 8.80943 2.7486 3.89851 9.64387
-55 1 4.73966 17.2567 4.00996 -0.195125 14.326 -18.5317
-56 2 5.55163 17.7707 4.1353 -4.1295 -8.09403 5.71009
-57 2 4.38972 17.5915 3.15482 -7.00181 -7.87351 15.3992
-58 1 16.5025 16.6092 10.0733 13.1432 9.20378 8.07617
-59 2 15.9712 16.6856 10.8668 -9.96451 -5.5735 1.54085
-60 2 15.9848 16.1464 9.41138 -7.70063 -5.20479 -0.44901
-61 1 1.97052 4.91045 0.450899 1.06366 9.69844 4.9192
-62 2 2.61093 5.33981 1.06219 -5.49885 -10.5105 -8.09306
-63 2 1.57388 5.6737 18.6422 7.70456 -7.85061 -0.972244
-64 1 11.7662 13.3441 16.2815 -7.88535 5.38496 10.7421
-65 2 11.2704 12.5109 16.442 6.50023 4.10664 -10.6094
-66 2 12.3479 13.2575 15.5066 -9.92493 -12.14 1.82083
-67 1 10.1201 11.0576 16.9389 3.39974 -19.6625 0.923124
-68 2 10.5319 10.1651 17.0061 -5.17122 15.3709 -2.15755
-69 2 9.17725 10.8754 16.8052 5.13113 2.71984 -2.06215
-70 1 11.7111 17.5152 13.4588 11.325 -2.75861 -1.19784
-71 2 12.3718 17.1152 12.8813 -0.632983 -4.36671 1.26506
-72 2 11.9961 18.4406 13.4806 -4.40298 2.90056 2.38202
-73 1 6.35795 9.30394 12.2283 8.95317 6.42027 -9.35456
-74 2 6.91663 9.09838 11.465 -5.59359 -11.5346 -0.139091
-75 2 6.8458 10.0391 12.6013 -0.320164 5.49925 11.3434
-76 1 16.2195 12.7457 2.69542 0.295574 -29.3957 1.13627
-77 2 17.0216 13.1501 2.38091 9.97003 13.3951 -1.47132
-78 2 15.5842 13.4209 2.91145 -9.8096 20.1499 -2.69183
-79 1 0.634077 12.5728 5.88372 -7.9484 2.86768 -4.89493
-80 2 0.988616 12.3569 5.00851 -6.1101 5.76055 1.83916
-81 2 18.334 12.7959 5.71409 15.811 -6.64636 4.43625
-82 1 5.2077 16.407 18.4749 -9.68849 -0.552221 -6.28119
-83 2 5.84718 15.7794 18.0984 2.41425 5.32286 5.94338
-84 2 5.56586 16.8292 0.618687 8.26881 -4.78153 -1.34873
-85 1 0.531249 7.63213 4.08542 33.6963 23.9515 -16.2824
-86 2 18.6021 7.94352 3.35108 5.75308 0.311196 11.7347
-87 2 1.44781 8.03396 3.8909 -38.1012 -20.2476 4.98268
-88 1 3.13519 8.90219 6.5128 -18.1806 -1.10975 19.7922
-89 2 3.61721 8.66647 7.3217 -0.167991 0.711605 -10.7948
-90 2 2.18954 8.88363 6.78472 17.5501 0.713198 -9.35234
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-619 1 15.9275 6.58906 12.776 -13.2255 -11.9143 -7.63467
-620 2 16.5079 7.05171 12.1721 3.66176 7.36442 -5.52267
-621 2 16.2877 6.70509 13.653 8.87525 3.50761 9.55012
-622 1 16.8403 0.7053 9.59425 -10.8287 -6.51914 0.180126
-623 2 16.6786 18.4058 9.8215 7.5744 10.512 -7.34073
-624 2 16.3431 0.86575 8.76743 6.96547 -2.88011 1.97602
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-626 2 5.21965 11.5178 8.67227 17.9013 7.59491 -1.88002
-627 2 6.47134 10.8481 8.01351 -3.81201 28.7474 13.2691
-628 1 2.85976 8.65216 0.41009 29.1416 -12.2873 -0.261225
-629 2 2.35956 8.19684 18.3517 -12.3126 13.3733 12.5274
-630 2 2.40304 9.34487 0.902258 -18.8466 -1.4582 -10.1697
-631 1 10.1473 10.4614 6.51315 3.14709 -2.48115 -1.63688
-632 2 10.5898 9.76783 7.02035 -1.8228 -0.602608 0.477386
-633 2 10.6086 10.4674 5.65949 -3.20151 3.83187 3.87642
-634 1 6.7508 15.7003 6.55579 -3.66232 16.9823 8.74149
-635 2 7.17195 16.1106 7.3235 -0.889674 -7.99055 3.10182
-636 2 6.78205 16.4211 5.90999 7.33374 -8.97986 -9.58603
-637 1 6.44532 13.1371 5.60194 -4.00449 -9.15456 -0.382904
-638 2 6.60496 14.011 5.98141 3.67218 -1.64471 2.17047
-639 2 6.02503 12.5975 6.28414 2.5909 4.19611 1.89612
-640 1 16.8064 12.5561 9.82402 0.581653 -6.91502 5.14494
-641 2 16.9779 11.8749 9.14515 -1.61791 10.9714 -1.54419
-642 2 16.8208 13.4318 9.41997 2.06437 -4.78596 -5.13994
-643 1 6.05928 2.9442 2.82556 1.25802 -7.30262 2.82421
-644 2 6.27309 3.83898 2.57954 7.79966 17.9541 1.71249
-645 2 5.71238 2.57735 2.0082 -4.75947 -10.8151 -3.84195
-646 1 10.8984 3.29285 3.29228 5.15622 -3.79068 5.20633
-647 2 10.3299 4.01236 3.59418 -0.748764 -1.25701 -6.51467
-648 2 10.5397 2.95527 2.46424 -5.70132 0.188995 -0.608043
-ITEM: TIMESTEP
-30
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.74009 7.04233 17.938 19.1777 -3.19214 -7.49225
-2 2 7.80649 7.00854 18.1244 -14.093 -2.50808 3.42214
-3 2 8.91581 6.41795 17.2214 -5.10918 0.448792 4.2696
-4 1 18.6171 8.27942 6.83462 -12.32 14.9255 -3.46236
-5 2 0.0642234 8.14825 5.88022 8.8384 -8.96826 -1.74433
-6 2 0.471057 7.61284 7.31078 8.78566 -8.6497 2.36561
-7 1 8.41948 18.604 6.83196 -7.31709 9.89495 0.0475112
-8 2 9.31705 0.18142 6.57583 5.64527 1.22556 -0.782264
-9 2 7.87491 0.677395 6.4693 3.49499 -4.79599 0.294282
-10 1 6.58709 1.81441 11.6738 -9.76955 10.2882 13.9968
-11 2 5.91112 2.25954 12.2323 7.89399 -9.20897 -13.0604
-12 2 6.23103 0.933026 11.5157 -4.21921 -5.78552 -0.720022
-13 1 7.09426 5.71845 2.37594 5.34919 -15.1759 8.94595
-14 2 6.67772 6.26147 3.06365 -7.93287 1.62685 -13.8275
-15 2 6.91151 6.0744 1.49958 -5.30903 10.9181 0.766926
-16 1 16.2033 10.1932 16.1102 25.1038 -14.8345 -4.68499
-17 2 17.1811 10.2276 15.9712 -26.7737 6.31541 3.48142
-18 2 15.8826 11.0697 16.3304 -0.495148 7.87416 1.92317
-19 1 10.6275 14.9681 2.33481 4.63974 12.4061 -8.88569
-20 2 10.5525 14.5877 3.21874 0.475518 -3.93386 2.29786
-21 2 11.1735 15.7673 2.45016 -5.17002 -7.496 3.37274
-22 1 17.1558 8.25893 10.4932 -6.40301 -0.466841 8.61163
-23 2 16.8014 9.01233 11.0035 2.41501 -9.01393 -1.96838
-24 2 17.9838 8.5563 10.1014 3.2569 5.37409 0.738347
-25 1 14.813 15.8567 16.3841 0.422148 6.97991 -3.34819
-26 2 13.9021 16.1825 16.382 -1.86689 -1.60487 0.125842
-27 2 14.9304 15.3999 17.2268 -3.27081 -1.81494 5.72738
-28 1 12.1434 13.4089 0.461034 6.76243 -11.3039 1.90058
-29 2 12.0273 13.3364 18.1404 -4.47443 10.9984 5.76772
-30 2 11.5266 14.0334 0.870976 -2.78837 -1.53089 -3.65161
-31 1 9.27697 5.43199 4.02458 -7.91052 -7.29997 -7.2337
-32 2 8.84655 5.10212 4.83549 0.848683 4.58319 -8.36746
-33 2 8.59135 5.35221 3.31849 12.3251 4.32217 11.9863
-34 1 1.81829 4.21991 11.6429 6.07059 -17.107 12.3126
-35 2 1.72876 5.16246 11.8251 -3.56412 5.27463 0.970751
-36 2 2.25117 3.81723 12.4298 -6.51129 5.35444 -16.475
-37 1 2.00161 6.82001 8.34658 4.25884 -4.64897 6.26816
-38 2 2.3883 7.2423 9.12712 0.123274 4.2764 -6.11357
-39 2 2.06217 5.87963 8.57415 -6.89287 0.824976 -4.38383
-40 1 5.40511 4.42179 7.95561 5.36611 -11.1614 7.9457
-41 2 5.37943 3.4545 8.00651 8.07147 0.734095 -1.60012
-42 2 4.74745 4.62621 7.29567 -7.31573 12.7226 -8.35968
-43 1 3.27976 2.92717 17.5269 -2.61436 17.3567 -5.43199
-44 2 3.96706 3.40529 17.0145 -5.77518 -10.9103 1.73426
-45 2 2.73687 3.63363 17.9263 6.62302 -5.15647 1.61932
-46 1 7.46558 5.28438 6.08942 -8.18758 20.8516 25.3808
-47 2 7.86532 6.07017 6.49581 9.60667 -5.12281 -7.79846
-48 2 6.93507 4.98822 6.84771 -4.13165 -15.5457 -12.384
-49 1 9.77734 7.00329 11.9774 4.77277 1.25087 12.6605
-50 2 10.3838 6.43919 11.4894 -2.2356 -0.795019 -4.50196
-51 2 9.03042 7.20515 11.401 -0.391647 0.322053 -6.58611
-52 1 14.0794 3.58589 8.07965 12.1281 -3.68665 15.0324
-53 2 13.9224 4.24013 7.41233 -5.94016 13.6931 -8.832
-54 2 14.4997 4.05823 8.8235 -7.49262 -7.6028 -6.06268
-55 1 4.66909 17.2524 3.98463 -11.974 -6.63251 3.44703
-56 2 5.54996 17.5659 4.2137 3.76078 6.9996 -9.15965
-57 2 4.29017 17.6906 3.19701 6.52868 -0.394456 6.67531
-58 1 16.4992 16.6027 10.1206 -21.6924 9.71885 22.6747
-59 2 15.7868 16.8403 10.7484 14.9981 -6.02669 -3.77625
-60 2 16.0155 16.0666 9.49209 1.7904 -6.99745 -11.6514
-61 1 1.97502 4.88502 0.412911 -0.608987 3.87721 -1.07962
-62 2 2.72637 5.27959 0.897705 -7.05745 -2.41863 1.64934
-63 2 1.49341 5.65258 18.7073 9.30006 -4.776 -0.647009
-64 1 11.7125 13.3331 16.298 -5.19121 -16.9939 -9.12414
-65 2 11.2215 12.495 16.3147 -7.17559 5.00423 10.7559
-66 2 12.3053 13.159 15.554 3.20757 8.82206 0.62976
-67 1 10.1364 11.0457 16.9267 -8.25027 -0.64471 -2.79768
-68 2 10.5138 10.1546 16.8726 -0.811727 0.343111 1.84422
-69 2 9.16904 10.9405 16.8614 10.4447 -1.98124 -2.23602
-70 1 11.7196 17.4866 13.4532 0.688277 4.88805 11.3616
-71 2 12.4565 17.1915 12.9059 2.31052 0.20251 -3.63622
-72 2 11.8417 18.4468 13.5823 3.75325 -8.25615 -8.02045
-73 1 6.38436 9.31353 12.2227 -10.6166 9.98881 15.1897
-74 2 6.82973 8.96514 11.4526 14.2312 0.227315 -7.303
-75 2 6.92633 10.0292 12.607 -0.115112 -8.7725 -6.80594
-76 1 16.2215 12.7689 2.69197 14.2202 2.36446 -2.70282
-77 2 17.0315 13.2181 2.42332 4.27042 -4.81366 0.268886
-78 2 15.6299 13.4985 2.86911 -16.5638 6.55953 0.86202
-79 1 0.643858 12.5819 5.90471 10.4355 0.0636689 -1.96923
-80 2 0.972356 12.3928 5.01972 -0.601341 2.21783 -2.79245
-81 2 18.3387 12.6591 5.78833 -5.81166 2.35718 1.0682
-82 1 5.2154 16.4273 18.4533 5.05017 -7.28804 7.26993
-83 2 5.85096 15.759 18.1791 -0.38035 -3.88529 -12.2081
-84 2 5.53459 16.6741 0.678671 -3.42073 7.449 3.19712
-85 1 0.551654 7.64481 4.10641 16.2354 21.1246 -10.5626
-86 2 18.6183 7.98546 3.39603 3.07966 -1.83327 6.1622
-87 2 1.42708 8.08449 3.93576 -19.267 -16.5837 1.18512
-88 1 3.12227 8.91534 6.50802 24.2291 -0.585626 7.1452
-89 2 3.7382 8.63748 7.22391 -17.1573 3.17125 -13.7643
-90 2 2.22482 8.81583 6.82729 -5.68465 -1.73896 5.22193
-91 1 7.30086 10.3189 16.2323 -15.6545 -0.122126 6.34207
-92 2 6.59019 10.5178 15.6183 5.33711 0.792532 -4.64
-93 2 6.81196 10.2023 17.0683 9.00195 1.1125 -0.831229
-94 1 11.1139 1.03369 5.01342 4.3303 1.68398 -12.6705
-95 2 11.3068 1.80352 4.46111 -2.07011 7.18197 9.97137
-96 2 10.7762 0.428462 4.34613 -4.44642 -9.51924 3.00218
-97 1 4.39584 2.7383 13.2149 -0.390466 4.89753 -17.2666
-98 2 4.70663 3.24132 13.9776 -1.24631 -10.9908 10.3904
-99 2 4.24133 1.79775 13.4334 4.65854 7.0575 9.14841
-100 1 8.38523 10.0971 1.80824 -1.28714 19.1329 -0.644156
-101 2 8.30354 10.8052 2.48172 0.822207 -7.93375 -7.37013
-102 2 8.79223 9.36658 2.27287 1.71369 -9.23717 4.71722
-103 1 10.4729 1.73916 15.5717 11.6995 -6.53653 -13.4069
-104 2 11.3877 1.45477 15.4183 -5.50109 4.13915 12.9036
-105 2 10.2466 2.11684 14.7151 -9.31794 0.949785 -3.28817
-106 1 2.72932 12.8923 7.77007 2.13638 -2.03638 4.95693
-107 2 3.24355 13.6603 7.47881 -3.48119 -3.6232 -2.9431
-108 2 2.14523 12.6528 7.03806 -2.13852 4.70731 1.87174
-109 1 3.67999 11.6951 5.25129 1.06179 2.30609 -7.65488
-110 2 3.48397 10.8814 5.71277 1.07183 -5.39866 6.20843
-111 2 2.98047 11.7882 4.59744 -0.426908 3.81831 -2.62473
-112 1 6.82829 14.472 16.8976 7.24547 -11.7087 -0.510459
-113 2 7.70535 14.0752 16.845 -3.98439 5.03843 1.85271
-114 2 6.50852 14.4918 15.986 -3.30226 9.38599 0.302494
-115 1 14.1912 14.5549 3.37889 -4.65321 -1.5346 -2.40618
-116 2 13.6567 15.3531 3.27958 4.16996 -0.562804 -5.50008
-117 2 13.6356 13.9417 3.87468 5.16163 -0.564442 6.07906
-118 1 8.32326 18.1549 16.0383 38.0123 0.723105 5.33509
-119 2 8.90126 17.4596 16.3629 -14.277 -18.5473 4.85232
-120 2 9.02384 0.130446 15.7883 -15.867 17.9211 -5.43461
-121 1 4.72767 1.62379 4.93271 -17.6379 -0.985038 1.9521
-122 2 3.81401 1.95679 4.84992 11.4813 -1.52324 3.97162
-123 2 5.23321 2.13073 4.30096 3.99283 5.81443 -10.8958
-124 1 15.0185 12.7583 16.4307 33.5549 -15.7429 -8.88385
-125 2 14.6322 13.2399 17.156 -17.5625 6.9837 5.99474
-126 2 14.4538 12.6352 15.6516 -10.3238 6.55553 8.00439
-127 1 15.7718 18.4254 16.841 -12.0797 -5.1952 -2.21012
-128 2 16.3284 18.515 17.6327 0.946096 -4.9786 -5.09166
-129 2 15.4084 17.517 16.8347 11.7053 8.22526 2.07191
-130 1 1.18057 1.17309 16.5558 11.0398 2.91722 -0.500753
-131 2 1.84524 1.84688 16.7601 6.86303 -5.43895 -3.7977
-132 2 0.618264 1.22767 17.321 -11.8887 1.06625 6.89733
-133 1 18.1125 4.54155 15.913 0.560198 2.18648 6.37111
-134 2 18.4591 4.08913 15.1466 2.75843 -6.08521 -5.17788
-135 2 18.7597 4.4472 16.6204 -1.36812 0.49592 -3.69459
-136 1 12.2402 16.9779 16.1352 2.31512 -6.99762 -15.3414
-137 2 11.5952 16.4515 16.6081 -8.3163 0.999648 8.5775
-138 2 12.0081 16.8315 15.1982 2.22798 9.47321 6.13039
-139 1 15.9623 2.53119 18.0207 2.93621 -4.28086 -0.122131
-140 2 15.5695 3.22825 18.5544 -2.43998 7.63429 -5.2422
-141 2 15.6676 2.68289 17.1026 2.19807 1.36349 7.25858
-142 1 6.70368 13.8359 10.2288 1.24588 -18.109 -1.49583
-143 2 6.57782 13.5214 11.1319 -1.51171 6.96132 4.85856
-144 2 6.68827 13.0063 9.72453 -2.19505 9.55036 -5.72862
-145 1 10.1309 18.2871 2.76796 -14.3596 -6.47533 0.342864
-146 2 10.2029 0.342366 2.11266 2.51428 7.52943 -3.11917
-147 2 9.22516 17.9366 2.63576 15.7336 3.88756 2.50188
-148 1 2.99532 17.7363 6.09725 27.6457 -0.367768 9.57951
-149 2 2.17297 17.7876 5.61616 -10.9588 -3.8104 -13.5012
-150 2 3.724 17.7747 5.44639 -16.7072 2.57282 0.579206
-151 1 12.5761 16.9143 8.00615 -13.9856 15.3012 3.95273
-152 2 11.7456 16.4539 7.8426 4.73348 -10.9119 -5.17088
-153 2 12.3021 17.5765 8.66814 13.2598 -3.61726 -0.932189
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-156 2 15.4227 15.298 7.45407 7.11517 -7.78554 -3.15381
-157 1 17.6329 18.2578 0.365715 -0.853361 22.9802 4.00517
-158 2 18.5235 17.9699 0.161776 5.93848 -16.2402 -3.481
-159 2 17.7627 0.512218 0.708086 -5.13428 -6.58263 -1.39758
-160 1 0.88251 10.4012 1.38524 10.7451 13.2218 -5.20703
-161 2 0.0659506 9.93794 1.52098 -14.8693 -14.1338 10.0664
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-164 2 1.37082 11.5062 2.75067 2.88651 -5.3868 11.6868
-165 2 1.67765 12.9428 2.72371 4.09986 15.3051 6.03005
-166 1 0.58147 17.2398 4.87485 -10.389 -0.219728 20.623
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-172 1 16.7603 2.33922 13.2874 -3.33679 -13.7714 7.5216
-173 2 16.8475 2.59005 12.3669 3.49604 3.27514 -7.50745
-174 2 16.539 1.38388 13.2956 1.74648 12.4468 1.52133
-175 1 2.56382 15.8252 12.169 -1.32309 5.18512 -19.2115
-176 2 3.14843 15.408 12.7949 3.95332 -3.2625 9.96296
-177 2 3.02181 15.7534 11.31 -3.03818 -3.40517 4.91625
-178 1 16.4251 15.6276 5.98753 2.75225 -2.61515 5.58966
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-180 2 16.2312 16.4474 5.48017 12.4296 -10.8984 6.26847
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-189 2 16.4161 17.1032 1.53428 7.22132 12.8567 -17.8694
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-198 2 0.917533 13.7788 10.0133 17.9146 13.2649 -10.59
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-201 2 13.0435 15.8681 11.2876 10.4622 6.11411 -5.34277
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-209 2 11.2843 10.5321 3.18756 5.15824 -8.38498 16.2271
-210 2 12.5124 10.093 4.04255 -10.5657 0.881913 4.0585
-211 1 8.32129 12.1582 3.72502 1.53352 8.77417 8.44763
-212 2 9.09494 12.6645 4.01218 5.78128 -3.64141 -7.92941
-213 2 7.76311 12.2518 4.50437 -12.3191 -3.17133 -0.801295
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-218 2 4.92965 1.04535 7.86703 17.0022 15.2682 -3.23125
-219 2 5.33019 1.76513 6.54994 10.6546 -4.2597 24.8978
-220 1 17.8762 1.11593 4.87562 6.9502 3.59021 1.61777
-221 2 18.6375 1.36949 4.33979 -2.23157 -1.53514 -7.48501
-222 2 17.9489 1.70322 5.63717 -7.55192 -1.12522 1.72169
-223 1 6.82082 9.41417 4.48467 7.28036 -1.61815 9.25922
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-226 1 2.67079 14.9403 1.9639 10.8093 -10.5544 22.1131
-227 2 3.25117 14.6591 2.70117 -12.0207 4.93014 -5.95014
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-494 2 0.693581 15.4288 12.2501 6.70794 3.85833 -5.56408
-495 2 17.998 15.8269 11.5664 0.97425 0.444703 -1.66759
-496 1 16.5516 4.36462 5.23826 -5.38189 5.67955 -17.8631
-497 2 16.655 4.28498 6.19256 13.2509 -4.37544 3.08954
-498 2 17.3965 4.59413 4.7818 -8.47419 -6.89051 15.5314
-499 1 17.7443 3.09877 10.7286 3.04827 -10.7181 -6.87848
-500 2 0.0283995 3.26624 10.9392 2.02267 5.05617 3.97045
-501 2 17.7464 2.2027 10.3321 -6.96828 10.7891 3.50943
-502 1 12.2779 0.0212452 10.1338 -0.475788 -3.12763 3.03365
-503 2 11.45 0.377358 10.5143 6.17492 -0.459139 -6.32122
-504 2 12.9469 0.721114 10.1609 -4.48032 5.31969 3.75096
-505 1 10.3747 9.79435 12.3975 0.995366 2.64477 2.84838
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-507 2 10.2331 8.84374 12.2815 -0.892889 0.226532 -0.81052
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-509 2 0.577314 3.5439 7.66737 3.67317 4.63089 12.4819
-510 2 0.765862 2.00117 7.45653 1.04632 13.6877 4.9994
-511 1 0.405258 15.2829 6.93023 -2.49907 -5.43649 4.98244
-512 2 0.538371 14.8975 7.8327 2.16571 9.44122 -16.3162
-513 2 0.725684 14.6278 6.28848 -1.93707 -3.30699 10.9749
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-516 2 17.4051 6.15342 15.4314 -10.2841 -6.73634 6.86556
-517 1 9.05466 12.4444 8.11302 13.0521 -10.4864 -20.5516
-518 2 9.3276 11.8473 7.39447 15.1337 1.48797 7.8591
-519 2 8.12011 12.397 7.99286 -24.7878 10.4099 9.23055
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-522 2 1.78505 2.63319 3.35529 -3.04295 -14.2735 3.58948
-523 1 4.11799 15.1078 9.73252 4.576 2.76804 -1.92408
-524 2 4.09335 15.377 8.80945 -5.53143 0.588802 -2.3225
-525 2 5.02333 14.7824 9.83323 -1.70794 -2.53339 7.76874
-526 1 7.21252 2.18262 14.5895 -3.17269 -14.8219 8.52343
-527 2 7.02371 1.74902 13.748 4.05246 3.09826 3.19753
-528 2 7.71073 2.97164 14.4061 4.58862 11.2949 -7.92291
-529 1 18.5773 14.6793 2.1781 -14.8885 -13.9434 -3.10254
-530 2 0.806981 15.0773 2.13409 4.68638 9.16713 1.06255
-531 2 17.8879 15.3584 2.08187 6.00104 3.32119 3.09374
-532 1 9.95988 2.75708 12.9307 -3.19888 4.8993 -0.068744
-533 2 9.83509 2.14797 12.1955 3.80206 -8.82317 -3.94881
-534 2 9.20326 3.3528 12.8696 -1.08171 3.11286 5.06453
-535 1 2.85334 8.94069 13.0534 -9.07349 -10.7547 -1.24525
-536 2 3.30632 9.75091 12.8027 2.98523 12.1914 -0.768468
-537 2 3.53212 8.32042 13.3313 9.61222 -2.32206 4.81477
-538 1 3.22451 8.40753 3.67121 22.1548 25.1655 0.793749
-539 2 3.78763 9.07745 3.2153 -17.2399 -11.2925 0.757254
-540 2 3.40605 8.58793 4.60238 -4.67213 -6.04062 1.9181
-541 1 5.62069 7.18926 8.53747 6.69229 -2.05947 9.74796
-542 2 5.86853 6.28591 8.76536 -0.744086 -3.6627 -12.9201
-543 2 5.09246 7.43537 9.3012 -7.69944 9.66912 -1.05292
-544 1 14.8771 1.33506 1.99369 -4.37531 -14.3045 14.6387
-545 2 14.6174 2.14132 2.47402 3.99094 2.69357 -12.1219
-546 2 15.1274 1.48157 1.08098 3.94771 15.4277 -5.2716
-547 1 8.29964 15.2018 0.824762 -0.280237 2.12341 -18.5848
-548 2 9.0741 15.0554 1.38374 0.657448 -4.01578 8.69554
-549 2 7.56069 14.656 1.13255 5.04945 -5.16558 7.75703
-550 1 15.6052 1.34643 7.22407 3.75056 4.73875 0.699016
-551 2 15.0587 0.773182 6.67423 -5.35564 1.12746 0.995868
-552 2 15.1053 2.16848 7.37587 -1.8024 -6.33902 1.47434
-553 1 4.99443 13.0609 18.5093 -5.69789 -0.343563 -13.2097
-554 2 5.39232 13.2306 0.720212 5.08054 -1.92613 6.3414
-555 2 5.7137 13.1567 17.8693 -5.50653 4.49423 4.11534
-556 1 15.3782 8.49607 18.1492 -5.08872 -0.806473 3.30258
-557 2 15.7135 9.0139 17.4023 0.0404722 4.09908 2.1153
-558 2 15.1698 9.14329 0.203973 4.81283 -1.94937 -4.21801
-559 1 12.0917 3.05456 18.3485 5.25344 -19.9367 5.19329
-560 2 12.3328 2.56101 0.492796 -7.10973 11.5886 11.7441
-561 2 12.4167 2.41374 17.7115 -1.86526 8.77132 -18.5664
-562 1 13.1991 12.6728 5.17615 -0.124316 -0.0560055 4.18836
-563 2 13.6438 11.8331 5.03438 2.42254 -3.05364 -13.3032
-564 2 13.4089 12.8359 6.10375 -5.84435 4.2533 1.84347
-565 1 6.03469 7.1207 0.0631469 12.4635 -7.18562 -1.52206
-566 2 5.88549 8.01359 19.0305 -4.09863 7.65543 -4.79966
-567 2 5.21365 6.64029 0.190066 -5.29753 1.61074 5.21091
-568 1 17.6997 15.9613 14.987 30.7149 -12.4194 32.4504
-569 2 16.8862 16.4214 15.1458 -18.1669 6.52853 -13.961
-570 2 17.8877 15.7083 14.0822 -14.2113 6.66636 -19.3843
-571 1 13.1806 0.977208 16.5993 3.21446 -7.78263 -3.05852
-572 2 14.1069 0.725878 16.7441 -1.84519 3.55213 2.46319
-573 2 12.7536 0.148831 16.339 0.610986 0.436683 6.04854
-574 1 11.0624 14.5912 7.28204 -11.2181 -3.76258 -2.73638
-575 2 10.3867 13.9846 7.62705 2.11873 3.9908 3.08505
-576 2 11.9143 14.2091 7.50586 0.261112 -7.43153 0.664812
-577 1 17.506 8.58052 2.09005 -0.444247 -11.7988 -12.468
-578 2 16.6642 8.31502 2.4773 -2.50704 5.84538 6.9832
-579 2 17.563 7.99026 1.31874 6.86903 3.37396 8.78538
-580 1 12.3502 7.95652 1.98027 -3.36099 -5.49894 -2.13311
-581 2 11.9195 8.80992 1.98547 0.506131 9.65618 1.3531
-582 2 11.9377 7.50693 1.23044 6.6222 -7.49408 4.60604
-583 1 11.9327 14.6311 10.3511 -13.8226 21.3891 7.58711
-584 2 12.0851 13.8189 9.91206 10.3006 -23.5502 -10.4516
-585 2 11.0014 14.8158 10.1424 3.95037 3.15478 8.54077
-586 1 6.86541 7.01247 15.582 10.3214 -0.24422 -5.9518
-587 2 7.78025 7.06796 15.2658 -3.95377 -6.01896 -2.62563
-588 2 6.83046 7.729 16.2102 -7.67029 5.21932 8.6005
-589 1 8.00165 4.68416 13.4443 -21.8863 -22.7248 -23.0503
-590 2 7.36443 4.84116 12.7101 7.64348 -4.39085 15.7408
-591 2 8.44337 5.50298 13.5544 13.6077 24.8283 3.95349
-592 1 13.4082 12.1692 14.291 7.74384 0.583631 -6.74495
-593 2 13.3391 11.2097 14.1788 -8.03609 -0.555633 4.00216
-594 2 13.8852 12.4587 13.496 -2.17037 2.06617 1.19415
-595 1 14.784 9.43826 7.28323 -11.1269 12.8929 16.9671
-596 2 15.4951 10.0466 7.55684 1.33033 -10.8665 -8.82607
-597 2 14.017 9.71262 7.81429 7.01149 -4.68319 -9.50468
-598 1 12.6837 17.0142 3.10751 10.9269 -13.9095 9.51878
-599 2 12.9708 17.2813 3.99359 -6.48615 4.53386 -3.20168
-600 2 12.1282 17.7068 2.75827 -7.19321 10.5694 -1.73823
-601 1 1.13983 7.14905 17.429 -19.8537 -0.642492 -7.24746
-602 2 0.229092 6.89189 17.6928 9.24629 12.0374 -0.554306
-603 2 1.04788 7.63326 16.5858 1.73105 -6.23108 5.83737
-604 1 12.8283 5.10796 15.6891 -3.1105 -1.51238 -5.72518
-605 2 13.5351 4.46064 15.5231 -0.330328 2.49365 6.49287
-606 2 13.2544 5.98171 15.6287 1.13166 -7.6156 1.26811
-607 1 2.48175 3.38612 5.07416 -11.4746 -6.3359 16.597
-608 2 1.87059 3.13723 5.824 15.2627 10.0051 -19.3068
-609 2 3.07561 4.08306 5.41325 -9.83136 -1.83582 -2.79497
-610 1 8.32062 11.2204 13.4908 14.3326 -12.3724 2.23055
-611 2 8.41586 10.9603 14.3918 -15.5351 3.38632 26.9235
-612 2 9.1195 10.7822 13.1796 -2.73354 4.12568 -26.6086
-613 1 12.9112 1.40899 13.3219 3.38587 -22.7152 11.6955
-614 2 13.5257 1.21801 12.5994 -2.66679 10.6744 -3.40434
-615 2 12.4724 2.23119 13.1327 -1.22779 13.5514 -6.35015
-616 1 6.39925 13.6301 2.14388 13.7527 -0.778699 -6.56015
-617 2 5.84347 14.0897 2.78318 -1.88549 -3.79567 9.96763
-618 2 7.03431 13.0755 2.63977 -7.58465 4.89894 -0.0461429
-619 1 15.9327 6.56061 12.7538 -0.9836 2.19135 -10.6596
-620 2 16.5146 6.98287 12.103 -5.34808 0.40017 1.48081
-621 2 16.2873 6.8165 13.6112 3.99792 -3.90075 7.11277
-622 1 16.8306 0.705066 9.59578 -7.6122 -1.79623 -7.44488
-623 2 16.785 18.3903 9.75048 3.18156 2.06447 -0.865929
-624 2 16.3719 0.843651 8.74144 5.4764 0.262409 5.10626
-625 1 6.12658 11.6826 8.3633 -3.5227 -13.2845 -7.84739
-626 2 5.19255 11.5559 8.64231 15.2704 -3.4985 -2.63712
-627 2 6.45331 10.8168 8.01189 -8.18375 16.1965 9.35276
-628 1 2.85137 8.68091 0.385463 -5.58051 9.89965 12.0536
-629 2 2.19225 8.31695 18.4611 -2.16592 -25.8024 -20.6889
-630 2 2.2971 9.35613 0.77772 10.4924 10.4953 14.3564
-631 1 10.1291 10.4583 6.52809 -2.44089 1.08082 5.72444
-632 2 10.551 9.78353 7.0828 -0.111445 0.581803 -4.14441
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-634 1 6.75412 15.726 6.57209 -8.13971 -2.30487 -2.02419
-635 2 7.24364 15.9641 7.36655 2.15693 7.18823 -0.87292
-636 2 6.8879 16.4298 5.90744 8.86888 -7.67267 7.00242
-637 1 6.43944 13.0908 5.62507 5.5957 4.80241 6.78236
-638 2 6.68766 13.9873 5.91055 -1.86537 -6.12454 -2.89892
-639 2 6.02344 12.6885 6.39583 0.545895 -2.8305 -0.33431
-640 1 16.7919 12.5477 9.81186 8.33998 7.78307 -15.4118
-641 2 16.959 11.947 9.07064 -2.3739 -7.40637 3.16023
-642 2 17.0566 13.4004 9.43565 -5.48117 -2.43007 10.0621
-643 1 6.08508 2.94496 2.79534 5.32525 -4.78467 20.7365
-644 2 6.22401 3.88181 2.60268 1.06349 -0.160394 -8.38338
-645 2 5.80007 2.47136 2.00522 -4.08992 3.93243 -8.80646
-646 1 10.8869 3.24711 3.28239 -4.40001 1.54122 -3.81905
-647 2 10.3919 4.04182 3.50512 -0.182415 -1.04618 4.274
-648 2 10.507 2.97693 2.43998 1.37333 -6.80979 -0.861155
-ITEM: TIMESTEP
-40
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.77679 7.00681 17.9176 19.5781 -11.4355 -6.13067
-2 2 7.88289 7.04978 18.2154 -24.3238 4.20085 7.9494
-3 2 8.82569 6.20257 17.3924 1.80136 1.41546 -3.93969
-4 1 18.6608 8.28849 6.81179 -5.26854 6.47195 -37.0065
-5 2 0.259818 8.10211 5.87223 -9.20216 6.37217 14.1473
-6 2 0.533966 7.65898 7.28863 11.4703 -14.4857 21.9358
-7 1 8.44459 18.6539 6.84319 -15.0888 3.44445 3.75329
-8 2 9.31627 0.207433 6.52222 15.1831 4.47029 -4.67038
-9 2 7.87035 0.688968 6.45696 3.7806 -3.44044 1.26969
-10 1 6.57294 1.78151 11.6706 -30.0599 9.45416 18.0529
-11 2 5.79693 2.24632 12.0928 24.7239 -13.8096 -10.3139
-12 2 6.23894 0.879353 11.5248 3.88204 4.12095 -2.29502
-13 1 7.0611 5.68864 2.39703 8.93877 -14.6422 -9.86735
-14 2 6.49127 6.20844 2.93802 -15.3109 10.2002 23.1803
-15 2 6.88849 6.05122 1.53455 1.63853 6.11013 -15.8751
-16 1 16.2018 10.2111 16.0976 42.0151 -2.30245 8.02011
-17 2 17.1767 10.3828 16.1846 -31.1897 -9.90141 -8.38467
-18 2 15.8087 11.0308 16.3852 -12.3763 9.98735 1.02793
-19 1 10.6387 14.9527 2.33657 9.03987 18.5511 -2.17595
-20 2 10.545 14.5243 3.1949 1.96881 -4.62445 -0.461144
-21 2 11.2262 15.72 2.53493 -10.4825 -13.512 -5.5858
-22 1 17.1607 8.25027 10.5569 -10.4361 3.90862 15.3578
-23 2 16.8456 8.92829 11.1924 -0.168965 -8.85021 -9.39988
-24 2 17.9277 8.63713 10.1294 7.74511 3.00226 -1.55375
-25 1 14.7566 15.8542 16.4215 -9.50848 16.8449 -9.38304
-26 2 13.8265 16.1715 16.4278 14.8795 -5.02546 -3.6071
-27 2 14.9162 15.569 17.3232 -2.48975 -11.4773 7.52297
-28 1 12.1331 13.4103 0.48985 -10.556 -4.43922 -13.5861
-29 2 11.9475 13.3795 18.1761 8.0664 -0.863413 7.07636
-30 2 11.3865 13.8946 0.862316 6.65844 3.98247 10.4433
-31 1 9.29843 5.44761 4.00486 3.37284 8.34248 -28.0116
-32 2 8.80378 5.24143 4.78809 -8.97197 -9.15203 12.3932
-33 2 8.61542 5.51114 3.30134 8.62356 -3.76178 8.99247
-34 1 1.79678 4.17189 11.6321 9.86643 -30.5991 16.8051
-35 2 1.62878 5.09135 11.8205 -3.04918 18.6361 6.49963
-36 2 2.25792 3.77365 12.4221 -11.5809 11.2089 -24.12
-37 1 2.02425 6.80455 8.32417 0.209126 8.78432 0.0974623
-38 2 2.41895 7.33028 9.04952 -2.4595 -11.9319 -6.9206
-39 2 1.91003 5.89259 8.64365 4.06316 7.1017 -1.03524
-40 1 5.41039 4.42866 7.97545 15.1976 -3.31539 14.1613
-41 2 5.46063 3.46886 7.81834 -3.32316 3.28084 -1.43066
-42 2 4.8072 4.83488 7.36206 -13.6118 -1.04066 -17.9483
-43 1 3.27942 2.94296 17.507 14.649 -12.38 -13.2068
-44 2 4.01307 3.22765 16.9192 -12.2988 4.29907 8.19647
-45 2 2.92414 3.72569 17.9407 -4.7152 6.06254 1.98711
-46 1 7.44402 5.32718 6.09908 -2.23439 -3.56175 -18.7368
-47 2 8.08992 5.98284 6.3762 -3.15187 6.11466 20.9447
-48 2 6.88688 5.06352 6.84221 3.51936 -1.39652 7.32666
-49 1 9.78623 6.99393 11.9838 -8.59529 -1.09594 -12.3674
-50 2 10.3445 6.45759 11.4052 1.55365 1.23763 7.43723
-51 2 9.00985 7.18223 11.4209 7.62587 2.79809 7.26056
-52 1 14.0725 3.61727 8.08367 12.8617 -8.18347 36.7285
-53 2 14.0228 4.31343 7.45005 -3.4794 19.1063 -13.5046
-54 2 14.4179 4.02628 8.91908 -9.29791 -10.4076 -21.8094
-55 1 4.59231 17.2384 3.97449 0.493238 3.33808 0.649061
-56 2 5.51414 17.4776 4.03994 12.0557 0.622386 5.90157
-57 2 4.23063 17.8039 3.28947 -7.41249 -4.06804 -9.31956
-58 1 16.4721 16.5989 10.1846 -15.657 14.3962 29.6607
-59 2 15.672 16.8273 10.736 23.5631 -12.0212 -18.4682
-60 2 16.1719 15.9965 9.50314 -9.75188 -3.46964 -7.56259
-61 1 1.98052 4.85246 0.373619 -1.44601 4.98585 -7.77412
-62 2 2.7262 5.17853 0.894803 -2.15831 4.7879 6.78517
-63 2 1.59165 5.65237 -0.0264377 4.8265 -6.05414 -1.09652
-64 1 11.6431 13.3034 16.3099 -7.83069 14.4437 11.7005
-65 2 11.0472 12.5464 16.386 4.77345 -10.1552 -4.34879
-66 2 12.2516 13.1635 15.5747 -3.53477 -7.02177 -5.05796
-67 1 10.1531 11.0326 16.9094 -23.9188 11.6521 -2.01913
-68 2 10.5087 10.1543 16.8125 9.70699 -14.9542 1.17008
-69 2 9.18648 10.9213 16.8155 11.1855 0.742098 0.22461
-70 1 11.7413 17.4552 13.4621 -1.23374 28.315 3.5075
-71 2 12.4767 17.2116 12.8888 0.8966 -9.51431 -5.30227
-72 2 11.7922 18.439 13.4864 2.17346 -17.034 -0.823798
-73 1 6.40572 9.32656 12.214 8.55802 19.8904 20.5686
-74 2 6.90308 8.91303 11.5283 8.82473 -10.1612 -21.9185
-75 2 7.05175 9.94906 12.6124 -18.2049 -7.77814 -0.199089
-76 1 16.2334 12.8098 2.68826 14.0272 -12.5996 -1.63763
-77 2 17.097 13.226 2.50419 -12.4159 2.28924 0.929092
-78 2 15.5495 13.4898 2.7216 0.770652 8.50493 2.13384
-79 1 0.665645 12.593 5.91595 32.2246 4.40393 3.59492
-80 2 0.90587 12.5095 4.99041 5.40697 -3.98614 -5.66175
-81 2 18.3758 12.6087 5.91046 -34.4951 5.63016 -3.48792
-82 1 5.23151 16.431 18.4431 -16.7943 8.81872 -4.95242
-83 2 5.79594 15.7593 18.0508 10.3373 -8.32481 3.89376
-84 2 5.47944 16.6222 0.707356 8.36178 -5.19521 1.40492
-85 1 0.571414 7.67431 4.12619 2.94709 1.59491 -2.60127
-86 2 18.6158 8.07004 3.46977 2.09916 -2.88444 -0.00351913
-87 2 1.46322 7.94524 3.84829 -2.55586 0.342718 0.201417
-88 1 3.11705 8.93424 6.4998 54.1901 -7.8337 2.25484
-89 2 3.7667 8.5317 7.12157 -13.167 10.549 -15.4875
-90 2 2.28764 8.76575 6.88741 -36.769 -1.96533 12.6863
-91 1 7.28047 10.3297 16.2671 12.2744 -1.5589 -10.8048
-92 2 6.65751 10.5384 15.5688 -5.93087 0.719661 3.96859
-93 2 6.78418 10.1979 17.0822 -4.65586 3.14184 2.44827
-94 1 11.1311 1.01006 5.00872 -4.59838 3.25637 13.1063
-95 2 11.104 1.87564 4.56859 3.00456 -5.57579 -4.19999
-96 2 10.7195 0.375584 4.41788 -1.87117 -0.379426 -13.1931
-97 1 4.37947 2.77237 13.219 1.2209 -0.528365 -1.66794
-98 2 4.72737 3.08878 14.0495 2.85744 14.0767 5.60955
-99 2 4.20383 1.85536 13.4394 -3.83295 -12.6961 -6.71285
-100 1 8.38383 10.1509 1.80871 -12.6182 20.2791 -9.41543
-101 2 8.178 10.838 2.47049 7.2019 -6.44506 -5.42193
-102 2 8.73482 9.42727 2.30684 9.9898 -17.6863 11.9989
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-633 2 10.6949 10.5759 5.79445 1.91861 -2.10956 -11.6412
-634 1 6.75321 15.7504 6.59889 15.4627 0.902891 -8.22878
-635 2 7.26857 15.9454 7.3825 -2.17992 1.48032 8.28293
-636 2 7.22097 16.2558 5.90647 -13.1985 0.138133 2.05084
-637 1 6.44152 13.0383 5.65846 10.3967 8.14078 0.466175
-638 2 6.75357 13.9433 5.8413 -7.70657 -8.59676 1.70002
-639 2 6.06189 12.7174 6.48437 -0.213232 -3.44089 0.434225
-640 1 16.7867 12.5398 9.78373 -0.895423 12.3409 14.8939
-641 2 16.908 11.9251 9.05274 5.68732 0.178616 -8.50939
-642 2 17.2058 13.3939 9.58039 -4.06144 -12.2084 -5.14549
-643 1 6.11722 2.93773 2.78358 1.28645 13.216 -7.71479
-644 2 6.25944 3.86133 2.4934 3.99356 -9.45804 11.966
-645 2 5.80949 2.50246 1.9813 -4.27697 -8.38821 -0.209888
-646 1 10.8697 3.19981 3.26527 3.50346 -2.80617 2.55973
-647 2 10.3917 4.00785 3.47818 -6.11785 -2.03152 -1.59068
-648 2 10.4869 2.83625 2.45753 -2.48553 0.910808 2.03729
-ITEM: TIMESTEP
-50
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80494 6.94654 17.8995 24.4982 -1.06408 -3.00226
-2 2 7.9626 7.14317 18.2754 -25.5132 0.779993 7.28642
-3 2 8.754 6.09075 17.4755 -3.81212 -4.80634 -6.17786
-4 1 18.7076 8.28828 6.77862 -17.6183 19.7289 -45.7057
-5 2 0.378325 8.05756 5.8509 -9.14495 4.02657 32.4311
-6 2 0.533056 7.77742 7.41073 20.0311 -22.8668 16.2585
-7 1 8.47587 18.7144 6.8555 -15.9357 -0.720841 9.56566
-8 2 9.33674 0.260611 6.50709 17.8925 2.772 -5.71063
-9 2 7.894 0.699709 6.41588 1.40147 0.745568 -0.352682
-10 1 6.55032 1.74908 11.6806 -30.6389 -0.0206495 8.42613
-11 2 5.72229 2.20254 12.0188 30.9536 -14.8428 -8.23206
-12 2 6.26581 0.83583 11.4478 2.55871 18.5754 3.76962
-13 1 7.01034 5.66598 2.40366 42.8029 -38.9731 -13.6875
-14 2 6.35895 6.02285 2.96016 -30.9745 25.4116 27.1882
-15 2 6.9342 6.07183 1.55014 -9.7244 15.1829 -13.9093
-16 1 16.2046 10.2277 16.1038 24.2393 -12.7483 3.49627
-17 2 17.1446 10.5017 16.2161 -25.4373 -4.23616 -6.12234
-18 2 15.647 10.9645 16.3441 -0.0961828 13.5193 2.91036
-19 1 10.6483 14.9468 2.32679 16.6528 15.7411 4.7381
-20 2 10.6274 14.3584 3.09768 -0.623134 4.2367 -1.18236
-21 2 11.2712 15.6715 2.59359 -14.1521 -13.9994 -5.33424
-22 1 17.1661 8.23718 10.6306 -11.2967 1.73071 14.301
-23 2 16.7507 8.8212 11.3018 1.93853 -3.53361 -12.158
-24 2 17.9019 8.73965 10.2686 8.0864 2.26419 -0.719652
-25 1 14.7146 15.8737 16.457 -21.3602 13.4439 -13.9077
-26 2 13.7676 16.1527 16.3582 25.6738 -5.80999 2.03747
-27 2 14.7447 15.4629 17.3289 2.78446 -2.53877 0.107495
-28 1 12.1127 13.3961 0.516068 7.29043 -9.0569 -3.36162
-29 2 11.9491 13.4845 18.198 -4.88029 1.64951 11.237
-30 2 11.4672 13.8878 1.04861 1.29785 5.2885 -8.15688
-31 1 9.32313 5.46813 3.97213 7.80738 6.41636 -30.8752
-32 2 8.77956 5.22076 4.69796 -14.0602 -7.63701 27.6376
-33 2 8.66617 5.58024 3.26537 2.47672 -2.22308 0.129141
-34 1 1.75935 4.12111 11.6197 18.1342 -37.205 15.7411
-35 2 1.54791 5.00495 11.8916 -2.97584 25.4072 4.68628
-36 2 2.32145 3.72177 12.3424 -17.0092 10.631 -21.3466
-37 1 2.03979 6.80407 8.28533 9.98525 11.4794 16.6393
-38 2 2.53906 7.28349 8.98677 -9.97253 -7.08615 -13.1486
-39 2 1.84044 5.93856 8.67612 2.99865 2.8006 -7.53122
-40 1 5.41368 4.4431 7.98609 2.04847 -7.17668 -5.4397
-41 2 5.52021 3.53426 7.6768 1.69988 -8.04832 10.7211
-42 2 4.8597 4.83563 7.32005 -13.574 8.98698 -13.1921
-43 1 3.28639 2.94557 17.481 18.7711 -22.2673 -22.0629
-44 2 3.9564 3.24513 16.8336 -6.74837 -1.29983 9.82734
-45 2 3.01936 3.73284 17.9334 -14.3576 17.7403 14.3716
-46 1 7.43065 5.38409 6.1108 -4.02947 -12.3157 -7.88053
-47 2 8.04294 5.88377 6.62432 18.8075 23.5792 8.00277
-48 2 6.91671 4.96856 6.79731 -10.3369 -11.1081 4.55684
-49 1 9.79016 6.98523 11.9902 -10.4204 5.88316 -11.2143
-50 2 10.3735 6.44493 11.4296 -8.50476 3.87141 4.17676
-51 2 9.02941 7.28204 11.4255 18.3189 -8.29917 9.01359
-52 1 14.0741 3.64931 8.08693 10.5401 -0.215179 40.0548
-53 2 14.0167 4.44403 7.56769 -3.75439 10.9765 -10.3635
-54 2 14.3054 3.9684 9.00291 -5.13065 -9.75311 -28.2231
-55 1 4.53282 17.2396 3.96388 -3.36194 -12.9595 16.5635
-56 2 5.47422 17.3897 3.95236 14.0752 8.1678 -3.62607
-57 2 4.10275 17.6636 3.22639 -0.935466 5.38311 -16.6052
-58 1 16.4462 16.5922 10.2581 -38.5234 -1.88036 17.4962
-59 2 15.5721 16.6729 10.7424 33.2408 0.640367 -11.4138
-60 2 16.1948 16.0519 9.4989 1.36351 -0.703045 -4.07641
-61 1 1.99534 4.82647 0.326236 -5.72725 6.00108 -15.6714
-62 2 2.53752 5.17962 1.03714 5.87953 4.50688 4.90779
-63 2 1.76739 5.60304 -0.220726 -2.02535 -4.08014 4.56707
-64 1 11.5531 13.2812 16.3325 -4.55485 8.80091 5.86354
-65 2 11.0534 12.4701 16.4457 -6.69668 -7.45166 4.31247
-66 2 12.0841 13.1031 15.5561 8.82157 3.01133 -6.78989
-67 1 10.1577 11.0139 16.8858 -24.3839 23.6532 0.592397
-68 2 10.5791 10.1721 16.8528 10.3809 -28.4273 -2.47871
-69 2 9.20446 10.8554 16.7431 9.15295 -0.788439 1.53623
-70 1 11.769 17.4436 13.4724 -4.31264 31.1905 -3.85112
-71 2 12.3451 17.016 12.8258 4.51875 -1.42135 -0.782751
-72 2 11.9049 18.418 13.331 2.02313 -21.8103 4.25856
-73 1 6.43699 9.33747 12.2016 -14.3685 16.3251 29.571
-74 2 6.95929 8.94901 11.512 13.8657 -1.33735 -10.2504
-75 2 6.99936 9.91985 12.7612 -5.52999 -10.4188 -15.163
-76 1 16.2506 12.8362 2.68463 10.4823 17.07 -2.68352
-77 2 17.0784 13.3466 2.55935 -9.20242 -14.0812 1.4249
-78 2 15.565 13.5285 2.65461 0.126865 -8.38924 5.57615
-79 1 0.688432 12.6159 5.91845 40.3739 4.73102 13.6953
-80 2 0.965548 12.5027 5.00914 1.60296 -4.44104 -10.7732
-81 2 18.4099 12.7183 5.90627 -44.0147 0.977299 -7.7541
-82 1 5.23962 16.4285 18.4285 2.37714 -1.84876 8.0205
-83 2 5.78786 15.7427 18.0572 3.65919 -12.8888 -12.968
-84 2 5.57695 16.4825 0.678793 -3.22986 7.92557 6.36641
-85 1 0.598604 7.70507 4.14138 -20.7786 -13.2635 7.16681
-86 2 18.6305 8.09263 3.50172 -0.345103 1.12768 -4.13337
-87 2 1.46117 7.8354 3.77399 24.2365 9.84596 -7.22116
-88 1 3.12664 8.94501 6.49467 58.7355 2.96877 -21.5552
-89 2 3.79065 8.46432 7.02112 -12.6266 6.35685 -1.15291
-90 2 2.29097 8.86083 6.88074 -41.9399 -6.12221 23.1652
-91 1 7.26988 10.3368 16.2836 11.5372 -0.463039 -18.2668
-92 2 6.61986 10.5879 15.6307 -2.48374 3.02842 -3.04887
-93 2 6.78814 10.3049 17.1036 -3.00573 -3.18181 16.2709
-94 1 11.123 0.978368 5.0094 -10.4546 8.12706 3.20432
-95 2 11.0717 1.86722 4.62246 7.34447 -2.45893 1.30193
-96 2 10.765 0.419141 4.31729 -2.84542 -7.68945 -6.73121
-97 1 4.36745 2.7997 13.2283 -2.96005 27.1446 -27.16
-98 2 4.67681 3.13482 14.0684 -0.492375 -1.19152 9.60175
-99 2 4.17697 1.87548 13.305 -2.22526 -24.419 13.8486
-100 1 8.37947 10.1962 1.80259 -4.93469 16.4683 -10.3397
-101 2 8.22749 10.8872 2.46356 1.16914 -1.49574 -1.6966
-102 2 8.71062 9.47199 2.30942 8.47484 -21.3721 12.0127
-103 1 10.3811 1.71408 15.5377 20.686 0.359172 -10.6925
-104 2 11.354 1.66546 15.4316 -15.8773 -5.06945 10.6173
-105 2 10.0964 2.02238 14.6685 -5.35844 0.742925 -2.36882
-106 1 2.68357 12.8347 7.81396 4.59418 8.51704 7.17464
-107 2 3.18489 13.5948 7.4697 -3.72618 -6.19027 -0.541735
-108 2 1.90686 12.7457 7.24856 2.42229 -2.05385 -5.50174
-109 1 3.74169 11.6981 5.12659 20.4064 16.2552 5.07347
-110 2 3.6031 10.8525 5.51837 -2.34348 -17.0347 14.1119
-111 2 3.05756 11.7956 4.48632 -17.1397 4.43934 -14.0111
-112 1 6.78306 14.4202 16.945 8.30127 18.455 -2.7408
-113 2 7.70256 14.7228 17.0235 -7.00262 -4.27134 -0.857039
-114 2 6.4289 14.8468 16.1479 2.30915 -9.19793 -2.69046
-115 1 14.2185 14.5268 3.31588 -23.2154 9.18115 10.9982
-116 2 13.6682 15.2954 3.06852 12.5657 -5.26706 1.63848
-117 2 13.7604 14.1667 4.10581 9.83524 -2.33371 -14.8176
-118 1 8.44676 18.1227 16.0393 7.73472 16.3177 -1.68025
-119 2 9.01165 17.3799 16.1525 3.2644 -34.6246 10.2309
-120 2 9.11477 0.14931 15.8801 -4.9724 20.6673 -2.43491
-121 1 4.70679 1.64341 4.91058 -17.3364 -32.3489 41.2122
-122 2 3.86106 2.04855 5.10849 -6.14561 5.35271 -2.51022
-123 2 5.03045 2.1011 4.1778 23.045 28.1017 -39.82
-124 1 14.9769 12.6712 16.4491 28.5182 -25.5733 -37.1858
-125 2 14.5585 13.1664 17.1249 -24.0861 16.0366 17.7329
-126 2 14.4092 12.4828 15.6576 3.30334 14.0855 25.2157
-127 1 15.7195 18.4537 16.8862 -41.4911 -4.79998 -47.5194
-128 2 16.474 18.4695 17.416 41.6971 -5.3201 37.0536
-129 2 15.5173 17.5216 16.6763 -0.165283 4.31671 10.9236
-130 1 1.26675 1.20722 16.5821 1.91531 -3.73727 -7.96899
-131 2 2.06576 1.68562 16.7995 9.77153 8.32265 -0.296149
-132 2 0.695796 1.45596 17.2985 -12.9769 2.74169 12.7471
-133 1 18.1595 4.46894 15.9392 -8.68238 9.49864 15.6389
-134 2 18.21 4.01948 15.1094 2.12602 -9.4702 -15.5502
-135 2 0.321646 4.30297 16.4236 6.52219 -0.344151 0.382064
-136 1 12.2433 16.9631 16.1365 30.1535 25.9085 -42.0202
-137 2 11.4764 16.7912 16.6244 -43.4812 -17.6238 21.6018
-138 2 11.9609 17.1491 15.2014 5.35486 -10.4534 20.1012
-139 1 16.0404 2.55502 18.1172 12.6912 -10.4842 9.42679
-140 2 15.6589 3.39683 18.3503 -6.59057 14.1496 4.33812
-141 2 15.9441 2.46009 17.1755 -7.16214 2.08136 -15.1428
-142 1 6.70635 13.8458 10.192 -16.5385 -19.5662 -16.6234
-143 2 6.46743 13.4829 11.0519 3.62966 4.37567 6.36784
-144 2 6.41781 13.1513 9.56037 11.5929 10.5707 5.5488
-145 1 10.1419 18.3987 2.73425 -19.4638 -25.4286 12.0097
-146 2 10.2073 0.494584 2.15475 6.00155 18.7458 -18.7245
-147 2 9.2799 18.0069 2.48337 13.6051 6.39322 6.25061
-148 1 3.04438 17.7185 6.11283 5.61436 7.93422 -10.0091
-149 2 2.18521 17.5434 5.71014 -2.22655 1.93918 -4.29169
-150 2 3.60431 18.0006 5.35738 -6.06642 -9.44159 14.8188
-151 1 12.59 16.8727 7.99688 3.41749 0.26688 0.968442
-152 2 11.9163 16.1959 7.96054 -9.29683 -10.0995 -8.1817
-153 2 12.3648 17.371 8.78825 5.01363 9.11979 0.25951
-154 1 14.8925 15.2941 8.21002 11.8118 0.190541 -21.4145
-155 2 14.0466 15.7377 8.15471 -7.99071 7.70949 7.81769
-156 2 15.2804 15.4945 7.32486 -0.0803457 -7.85257 22.8773
-157 1 17.7158 18.2428 0.330134 42.1686 22.2301 9.80157
-158 2 18.5718 17.7519 0.320787 -20.6577 0.0591745 -9.59458
-159 2 18.0296 0.514827 0.540707 -19.3386 -19.3229 -5.27308
-160 1 0.848087 10.4587 1.36302 27.1846 51.9138 -28.6855
-161 2 0.125428 9.973 1.66463 -44.0007 -34.6793 17.9508
-162 2 0.450253 11.2027 0.827225 17.544 -22.8417 14.6566
-163 1 1.73752 12.2317 3.35921 -10.6222 -3.23772 -40.3174
-164 2 1.50468 11.5771 2.65039 3.80547 3.73659 24.0112
-165 2 1.78112 13.0447 2.82871 4.93945 -0.670418 11.0651
-166 1 0.61763 17.2312 4.89977 -31.3278 9.09129 49.7394
-167 2 18.753 18.067 4.93438 12.2337 -8.61092 -13.4292
-168 2 0.309388 16.8063 5.75223 19.8395 0.744545 -34.548
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-173 2 16.9587 2.56306 12.4093 5.05193 8.99127 -27.3142
-174 2 16.5121 1.41005 13.3069 2.86591 9.33714 2.00751
-175 1 2.6752 15.8404 12.084 -17.9655 13.8891 -13.7444
-176 2 3.1007 15.4046 12.7977 10.8605 -10.5552 20.9848
-177 2 3.18035 15.6022 11.2985 0.61387 1.79975 -2.62876
-178 1 16.4324 15.6688 6.07894 -11.0906 -29.1832 8.11987
-179 2 17.3135 15.6699 6.4691 2.82688 3.86386 -3.5648
-180 2 16.3493 16.3586 5.42897 4.86465 16.2346 -9.8305
-181 1 5.78229 5.11191 11.8099 -13.8406 10.2937 3.29755
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-183 2 5.17337 4.36282 11.7377 2.58239 3.92087 3.15374
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-186 2 14.3662 5.39647 0.571272 5.91156 -4.56503 2.45287
-187 1 16.3343 16.3902 2.05204 -8.53913 3.9795 31.3204
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-189 2 16.6713 17.1379 1.5654 4.18336 9.27065 -12.2854
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-196 1 1.14871 14.6442 9.53518 -42.8529 -19.211 3.24989
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-198 2 1.01023 13.7361 9.90627 12.772 19.4662 -8.86837
-199 1 13.5229 16.5669 11.532 20.3549 -23.4698 16.7524
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-201 2 13.2357 15.729 11.1267 -5.06335 10.0173 1.96475
-202 1 4.64907 1.44855 0.782556 14.1843 16.2277 -15.4645
-203 2 4.13811 2.00007 0.175187 -1.198 1.13782 0.731863
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-210 2 12.4624 10.1697 4.04844 12.7044 -2.53047 3.95194
-211 1 8.22637 12.1595 3.70182 22.1984 -6.43536 -24.1249
-212 2 9.06359 12.543 3.994 2.39995 3.52197 1.898
-213 2 7.64229 12.2644 4.4292 -22.7553 4.87752 31.4773
-214 1 14.5041 4.04055 3.28708 -18.3332 1.47774 -0.327682
-215 2 14.9873 3.94029 4.11097 10.9182 2.80533 4.02706
-216 2 13.7169 4.55783 3.53097 2.05743 -3.46177 -0.871318
-217 1 5.62743 1.64825 7.52429 33.006 28.3977 -54.9531
-218 2 5.01294 1.12929 7.98513 -35.2623 -28.0367 23.7041
-219 2 5.43705 1.49837 6.5464 4.70081 6.15592 32.4881
-220 1 17.8649 1.10253 4.84999 -3.85271 -3.04411 9.89583
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-222 2 17.9089 1.63153 5.65146 -2.44801 0.268727 5.2117
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-225 2 7.70845 9.07477 4.25578 -5.27921 1.965 -0.840285
-226 1 2.66065 14.8943 1.98186 -2.57221 -9.24308 25.7982
-227 2 3.31586 14.7955 2.69868 -8.68087 -2.61777 -7.29774
-228 2 3.12007 15.367 1.30687 7.03004 7.53846 -18.6884
-229 1 17.3318 12.9277 13.2024 14.566 -8.41998 -6.98679
-230 2 16.4646 13.2932 13.3909 -3.11164 10.4066 0.365823
-231 2 17.9245 13.6681 12.9725 -15.6789 -3.68206 1.74475
-232 1 14.9332 10.5631 1.42248 26.9386 23.5346 15.1493
-233 2 15.5074 11.3103 1.7869 -22.4798 -24.8917 -12.2482
-234 2 14.0193 10.8096 1.5708 -2.19259 1.9486 -0.294463
-235 1 5.71089 6.73608 4.5629 -4.22281 28.118 -3.03355
-236 2 5.94827 7.69445 4.64343 -4.82413 -18.183 -7.3163
-237 2 6.31292 6.28304 5.16113 4.14578 -2.25186 0.1588
-238 1 7.97883 8.3192 10.3001 7.8407 -5.86676 -34.7961
-239 2 8.53275 9.01778 9.91692 4.61581 1.53144 9.76809
-240 2 7.67805 7.86001 9.48783 -4.88471 -0.599295 18.8237
-241 1 13.4226 18.4487 5.72909 4.08913 1.21656 -6.98532
-242 2 12.585 0.250804 5.52036 7.76092 4.80861 -0.84516
-243 2 13.2097 17.9386 6.50687 -2.642 -10.6174 11.5339
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-510 2 1.10446 2.13014 7.5549 -9.15748 13.0523 1.42789
-511 1 0.330306 15.2957 6.90187 -7.34135 39.0889 57.248
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-513 2 0.549392 14.6745 6.26262 18.9985 -47.7984 -33.3782
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-516 2 17.4554 6.32111 15.7084 -3.97121 -9.30147 -1.03946
-517 1 9.1229 12.4841 8.04245 42.4716 -17.0961 -6.2748
-518 2 9.3803 11.751 7.44403 8.89783 14.9312 6.88846
-519 2 8.20686 12.4452 7.97952 -55.5673 6.80073 1.54221
-520 1 1.25348 1.79037 2.92813 -6.45569 8.99744 5.64127
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-522 2 1.53437 2.62736 3.32834 8.32683 -8.65344 1.50874
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-524 2 4.13303 15.3467 8.91064 -4.64689 1.73023 -5.13685
-525 2 4.95775 14.7288 10.0227 -10.2431 6.10486 1.39562
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-527 2 7.17746 1.61632 13.8834 -0.940722 6.01065 3.73041
-528 2 7.50104 3.06853 14.3169 9.18921 6.42869 -7.97623
-529 1 18.506 14.6308 2.17255 -30.1365 -0.614545 -1.61255
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-533 2 9.86165 2.06107 12.2382 3.86591 -12.7401 -14.4562
-534 2 9.16654 3.26167 12.8314 9.11555 0.77907 4.27596
-535 1 2.93178 8.92582 13.081 1.70152 2.66119 1.53014
-536 2 3.14805 9.86555 12.9479 4.31652 -6.20308 -1.56758
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-538 1 3.2497 8.49808 3.73135 7.7637 26.6897 -66.399
-539 2 3.59457 9.35475 3.3251 -8.07179 -35.8245 7.88572
-540 2 3.32757 8.66083 4.63283 0.688531 4.50937 55.9505
-541 1 5.66796 7.21231 8.59238 -0.641232 -8.3741 -2.33168
-542 2 5.55885 6.25431 8.52804 10.6614 2.37054 -1.78385
-543 2 4.98671 7.4468 9.22816 0.961703 9.61661 1.51464
-544 1 14.8738 1.42122 1.93778 -12.939 -8.09002 14.9013
-545 2 14.5066 2.19936 2.41013 13.5309 -5.26917 -12.7438
-546 2 15.3961 1.64306 1.16722 2.80937 13.5796 -4.98575
-547 1 8.4154 15.1394 0.773463 -1.23857 3.93157 -9.75401
-548 2 9.15191 15.1483 1.39458 4.79594 -7.97678 6.77178
-549 2 7.72939 14.5584 1.13871 1.01453 -0.106788 3.48853
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-551 2 14.9704 0.811359 6.72127 -20.082 -15.4085 -14.9718
-552 2 15.0111 2.04928 7.59859 -2.39038 6.78983 -5.63995
-553 1 5.04086 13.0229 18.4653 -16.526 -4.40388 -18.1368
-554 2 5.51186 13.0765 0.64315 8.46246 3.02378 17.117
-555 2 5.66208 13.3388 17.7987 -1.33855 -1.44241 4.73678
-556 1 15.3891 8.54048 18.1286 -6.10206 -9.0298 20.9903
-557 2 15.6702 9.06907 17.396 9.32842 15.5064 -17.6225
-558 2 15.3407 9.15597 0.239346 -3.25407 -2.5962 -5.00154
-559 1 12.0788 3.07289 18.3192 12.549 -10.6185 1.49283
-560 2 12.5729 2.60825 0.359083 -9.10594 9.02489 11.6275
-561 2 12.4194 2.60778 17.5512 -7.87867 2.96301 -9.52933
-562 1 13.1665 12.6793 5.14706 7.93439 -3.9476 12.1924
-563 2 13.7696 11.9755 4.86963 -4.91093 -2.83846 -5.3825
-564 2 13.2489 12.6724 6.11347 -1.2685 5.53825 -1.32442
-565 1 6.04116 7.20215 0.12064 7.04453 6.18255 -12.3628
-566 2 5.83851 8.12748 -0.154348 1.72696 -16.7644 14.2262
-567 2 5.20617 6.73813 0.252386 -0.898724 4.83199 2.26117
-568 1 17.6547 15.8889 14.9543 35.0528 -4.14946 21.8068
-569 2 16.7907 16.2722 15.0644 -14.9966 1.76464 -15.1201
-570 2 17.9353 15.7106 14.0428 -17.4402 7.26196 -6.43436
-571 1 13.1733 0.917277 16.6395 -12.3557 8.76343 2.76166
-572 2 14.0527 0.785776 16.9891 12.1183 -2.33791 -0.0845054
-573 2 12.8033 0.0287439 16.599 0.155899 -2.85039 -4.8341
-574 1 10.9713 14.5555 7.36537 -14.2255 -14.9035 9.86762
-575 2 10.1709 14.1495 7.79489 23.622 7.7433 -12.5051
-576 2 11.716 13.9517 7.54396 -5.74804 5.50666 -0.0050929
-577 1 17.5337 8.50243 2.08938 -5.40396 -31.7286 -5.54565
-578 2 16.6651 8.377 2.51924 11.1588 5.07358 -2.60802
-579 2 17.6234 7.66639 1.54889 -0.0314299 30.6214 9.39113
-580 1 12.3599 7.90174 1.98937 3.23567 -16.3128 -6.49447
-581 2 11.7961 8.65526 1.85661 -2.62113 17.411 2.96359
-582 2 12.056 7.28247 1.30894 3.22552 -0.339632 3.88847
-583 1 11.9987 14.6627 10.3756 12.942 21.9862 15.1728
-584 2 12.1481 13.8459 9.95801 9.02096 -31.6093 -18.7525
-585 2 11.0572 14.7574 10.3761 -24.4084 6.55121 -1.49817
-586 1 6.83545 6.97591 15.5496 -11.1581 -18.4558 -7.96595
-587 2 7.75433 6.91064 15.3306 20.697 -3.79434 -9.10488
-588 2 6.829 7.75126 16.0755 -7.29309 23.7102 19.2635
-589 1 8.01446 4.61093 13.3684 -42.1501 -10.3174 -21.1074
-590 2 7.18404 4.82769 12.8493 26.4504 -9.34552 12.0218
-591 2 8.34807 5.45326 13.6307 9.05324 16.4922 6.04122
-592 1 13.4266 12.1814 14.3212 -6.42777 -0.785601 -11.9683
-593 2 13.0158 11.3184 14.1828 2.17743 -6.12306 4.21948
-594 2 13.8675 12.3621 13.4761 -0.124998 4.48227 1.48561
-595 1 14.6825 9.43166 7.27492 9.85972 28.3832 27.9741
-596 2 15.5174 9.92891 7.46534 -14.0141 -13.1604 -8.13985
-597 2 14.0576 9.79435 7.94424 7.51867 -12.8522 -19.303
-598 1 12.7091 16.9592 3.18265 16.188 -54.3303 -7.24671
-599 2 12.7269 17.2341 4.07879 2.36138 14.6014 27.6129
-600 2 12.279 17.6213 2.6979 -21.2589 39.1636 -23.5451
-601 1 1.03636 7.13727 17.3765 4.75158 -4.20474 15.7377
-602 2 0.172257 7.41544 17.719 4.25282 -10.0113 -2.57097
-603 2 1.1139 7.5113 16.5007 -3.03142 8.85376 -8.54904
-604 1 12.882 5.00728 15.6915 -13.3168 2.35737 2.40623
-605 2 13.5933 4.38686 15.8029 14.6532 -13.0711 -0.480408
-606 2 13.3236 5.8608 15.7721 -0.35756 9.80313 -2.71263
-607 1 2.42233 3.36085 5.14652 -1.4819 -20.4954 -28.2661
-608 2 1.78479 3.2289 5.83557 -10.283 -5.3637 15.3955
-609 2 2.79623 4.21009 5.29825 15.429 26.5106 10.9541
-610 1 8.29403 11.1124 13.578 -10.7346 17.3121 -71.8204
-611 2 8.44225 10.8317 14.4188 2.94407 -17.9634 86.1576
-612 2 9.02074 10.6663 13.1421 6.44484 1.50589 -14.4967
-613 1 12.9406 1.47026 13.2897 0.354478 -37.8914 22.4103
-614 2 13.6523 1.40022 12.6671 11.2026 2.70228 -18.849
-615 2 12.6313 2.34545 13.2159 -11.96 35.388 -6.53093
-616 1 6.51021 13.5896 2.17003 14.8824 -7.80817 -21.2989
-617 2 5.87965 13.8406 2.83705 -10.6705 6.78718 16.3658
-618 2 7.14425 12.9838 2.58896 -6.69863 7.51381 1.45504
-619 1 15.9112 6.50963 12.6885 16.1371 8.47906 -9.98075
-620 2 16.4229 7.02402 12.0187 -10.4906 -13.771 14.0264
-621 2 16.4535 6.54884 13.5054 -11.4677 1.21509 -6.34034
-622 1 16.8027 0.705691 9.58115 1.1294 19.8318 -8.72086
-623 2 16.927 18.412 9.70296 -4.50862 -18.5326 4.35013
-624 2 16.4766 0.834017 8.66778 -1.09927 -3.21438 5.98018
-625 1 6.10776 11.6244 8.30817 -7.08025 31.3016 10.3571
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-627 2 6.50869 10.8152 8.04097 10.2317 -24.1838 -9.43106
-628 1 2.82434 8.71866 0.367104 27.0695 8.27339 20.5452
-629 2 2.22535 8.20379 18.5266 -22.1964 -28.7808 -30.261
-630 2 2.24775 9.38106 0.731441 -2.19807 14.7641 10.188
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-634 1 6.77867 15.7679 6.62657 -1.68281 -11.8864 -9.65654
-635 2 7.19346 15.995 7.46341 4.74707 6.17504 0.549944
-636 2 7.26738 16.2069 5.90636 -4.84487 7.71134 8.89334
-637 1 6.4599 12.9833 5.69613 7.9309 12.6721 2.99822
-638 2 6.6611 13.9194 5.88765 -3.42976 -10.7335 1.27405
-639 2 6.10779 12.6203 6.51977 -0.735551 -2.83601 -1.42622
-640 1 16.7784 12.5316 9.7686 6.64513 16.9355 2.79564
-641 2 16.9553 11.9755 9.0112 -1.14761 -14.6768 -5.4217
-642 2 17.3143 13.3158 9.58219 -8.26404 -2.19889 6.01862
-643 1 6.14902 2.92407 2.76687 9.25618 8.55881 7.16487
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-645 2 5.73381 2.47389 2.01355 1.00911 7.28801 -3.60537
-646 1 10.8507 3.14979 3.2526 -8.20022 -5.11042 -1.435
-647 2 10.2526 3.87795 3.44424 2.28516 4.24005 3.08111
-648 2 10.4324 2.67577 2.52169 3.50832 1.84172 1.62718
-ITEM: TIMESTEP
-60
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.82699 6.8727 17.8888 7.11742 1.34647 0.262135
-2 2 7.99 7.13914 18.2565 -12.0864 4.19935 8.4109
-3 2 8.62901 6.07007 17.4227 -0.244169 -11.025 -10.1388
-4 1 18.7394 8.29949 6.7561 2.34576 -2.93089 -42.9257
-5 2 0.440553 7.9626 5.87052 -19.1153 18.5732 27.9896
-6 2 0.571955 7.78688 7.39134 9.59653 -12.4008 18.4821
-7 1 8.51178 18.783 6.87295 -6.05415 -5.58023 12.25
-8 2 9.39304 0.279078 6.53812 12.1519 1.3365 -4.9205
-9 2 7.9628 0.741428 6.37316 -1.87647 6.654 -3.74148
-10 1 6.53357 1.7197 11.6944 -32.7429 -8.61455 3.24653
-11 2 5.73579 2.18358 12.0739 27.4882 -10.0969 -10.5409
-12 2 6.18445 0.855878 11.3477 8.95005 26.2974 10.8481
-13 1 6.96535 5.62987 2.3961 35.6431 -32.0928 -15.0783
-14 2 6.38293 5.93218 3.05619 -24.6612 16.4463 30.6134
-15 2 6.84916 6.21974 1.66578 -5.97717 13.8881 -18.7681
-16 1 16.1974 10.2298 16.1222 0.837184 6.4903 1.28091
-17 2 17.0743 10.6189 16.0747 2.49014 -9.13099 -5.48379
-18 2 15.6463 11.0038 16.2733 -2.87215 -2.05097 1.79245
-19 1 10.6702 14.9469 2.31164 21.9083 12.0632 13.3283
-20 2 10.6818 14.2862 3.02723 -4.43621 6.7471 -1.73288
-21 2 11.263 15.6645 2.64965 -13.2726 -10.9824 -6.65814
-22 1 17.1701 8.22403 10.7142 -10.4028 1.03109 3.96163
-23 2 16.5672 8.79102 11.2349 7.05768 -1.94337 -2.70487
-24 2 17.9333 8.77716 10.499 4.44622 1.4788 -2.07857
-25 1 14.6797 15.9035 16.4693 -22.461 3.39408 -16.7947
-26 2 13.7484 16.2021 16.2951 24.3498 -9.2952 11.1
-27 2 14.6463 15.3225 17.2482 2.4047 10.3841 -3.14234
-28 1 12.1037 13.3669 0.54665 -3.27844 11.868 -6.89748
-29 2 11.8248 13.5865 18.2899 5.63772 -9.83511 -2.25753
-30 2 11.6388 14.0254 1.08354 0.310925 -7.08728 5.11983
-31 1 9.3344 5.48343 3.92748 33.8763 5.32583 -18.4372
-32 2 8.84687 5.22044 4.68611 -23.4915 -4.94858 24.7343
-33 2 8.7079 5.56619 3.20676 -14.265 -0.820383 -3.61874
-34 1 1.71101 4.06482 11.6122 14.6912 -29.1046 6.03323
-35 2 1.58258 4.96723 11.8918 -1.25551 20.6962 3.43651
-36 2 2.34968 3.65386 12.2459 -15.6865 7.58906 -11.285
-37 1 2.0576 6.82445 8.24528 12.7796 11.6573 13.2587
-38 2 2.61911 7.2356 8.94539 -14.081 -6.70064 -12.0447
-39 2 1.89349 5.9205 8.55263 1.83531 2.80349 -1.77694
-40 1 5.39864 4.45401 7.95786 1.68333 5.33174 7.59028
-41 2 5.55249 3.50745 7.87389 -3.64833 -7.88894 -5.24716
-42 2 4.83854 4.74959 7.2381 -8.525 -1.92619 -10.156
-43 1 3.30216 2.93412 17.4505 12.3495 -29.8256 -18.8762
-44 2 3.92727 3.3713 16.8479 -0.637689 -1.64749 6.41076
-45 2 2.89532 3.6118 17.959 -11.8167 26.1488 16.8317
-46 1 7.4312 5.4352 6.15055 3.3909 -0.433751 -53.1737
-47 2 7.92374 5.97877 6.73644 15.9967 14.3411 25.9486
-48 2 6.95714 4.77392 6.61797 -10.969 -14.5624 25.0012
-49 1 9.79304 6.98632 12.0044 -11.2776 3.50532 -30.3595
-50 2 10.3262 6.37648 11.4616 -6.26095 5.52929 9.55968
-51 2 9.10346 7.3395 11.3719 14.604 -9.64535 21.0978
-52 1 14.0819 3.68689 8.0984 5.37498 8.43639 24.1843
-53 2 13.9041 4.52495 7.65095 -1.63712 -2.30615 -0.914734
-54 2 14.2511 3.92795 9.04472 -1.39906 -3.736 -24.3353
-55 1 4.49163 17.2405 3.95076 10.4122 -13.5126 12.545
-56 2 5.41424 17.4498 3.85674 17.5711 4.37719 2.71306
-57 2 4.10795 17.4238 3.10711 -15.6864 12.0721 -17.6618
-58 1 16.4063 16.5742 10.3304 -30.4876 -1.09383 10.2792
-59 2 15.5552 16.587 10.8552 23.7267 -0.690427 -17.666
-60 2 16.1781 16.1401 9.48726 -2.06021 -0.342568 9.10707
-61 1 2.01216 4.81629 0.267482 -15.744 -7.33716 -25.0709
-62 2 2.32092 5.21812 1.07081 12.8803 9.20197 12.7852
-63 2 1.84588 5.54667 -0.35429 -3.07657 2.24499 6.46529
-64 1 11.4525 13.2643 16.3577 0.360612 25.402 13.2121
-65 2 11.0472 12.4174 16.5451 -7.76012 -9.6277 -2.94397
-66 2 11.9986 13.1376 15.5855 6.89063 -5.57893 -10.2697
-67 1 10.1527 10.9848 16.8633 -20.103 19.6526 2.73515
-68 2 10.5885 10.1542 16.8545 15.6291 -29.738 -2.50548
-69 2 9.22545 10.7635 16.7018 -0.592014 4.00252 0.856412
-70 1 11.7907 17.4531 13.47 6.77179 16.9038 -5.30963
-71 2 12.2429 16.8403 12.875 5.23267 3.61287 1.34276
-72 2 12.1771 18.3441 13.2664 -10.6628 -13.9509 7.62196
-73 1 6.44648 9.35189 12.2088 11.1766 16.4313 12.1054
-74 2 7.06476 9.1188 11.5034 -9.94127 -5.08631 1.40965
-75 2 6.99588 9.90362 12.7958 -7.62877 -4.94562 -4.27954
-76 1 16.2706 12.8594 2.68209 -1.75731 9.60563 4.91889
-77 2 17.1141 13.3556 2.57766 -16.4869 -7.21292 0.814827
-78 2 15.5397 13.5204 2.75856 19.4288 -8.85346 -2.79343
-79 1 0.706006 12.6575 5.91598 14.3848 1.31093 7.35726
-80 2 1.05127 12.3982 5.06653 10.4666 0.953953 -14.2919
-81 2 18.4268 12.7017 5.73438 -31.2224 -1.2993 2.30782
-82 1 5.26466 16.4058 18.4218 -16.1073 15.9927 3.08559
-83 2 5.67174 15.6665 17.9813 11.5666 -13.4602 -0.82172
-84 2 5.61268 16.4896 0.669718 7.09967 -3.66518 0.290508
-85 1 0.630514 7.71832 4.14439 -40.0144 -22.0429 16.8318
-86 2 18.6762 8.08291 3.48621 -5.56982 2.47832 -6.04635
-87 2 1.47362 7.93412 3.82987 48.6931 13.8203 -16.755
-88 1 3.15187 8.95984 6.48267 23.8542 8.38798 -14.0929
-89 2 3.71388 8.45844 7.06344 9.53544 -4.30832 6.22463
-90 2 2.31458 8.97258 6.8974 -32.9047 0.579586 11.7619
-91 1 7.26503 10.3427 16.2788 17.1997 0.0580756 -23.1821
-92 2 6.56569 10.7121 15.7432 -4.58149 2.66195 0.233626
-93 2 6.94547 10.3415 17.17 -9.40627 -4.59594 18.3856
-94 1 11.082 0.946861 5.00581 6.19269 9.74659 5.8053
-95 2 11.2852 1.82567 4.65658 -6.55006 -0.520752 -0.877191
-96 2 10.8571 0.430046 4.22808 -5.9868 -5.86677 -2.53499
-97 1 4.345 2.8292 13.2132 -1.27186 28.7368 -8.62995
-98 2 4.51529 3.21096 14.0791 1.17168 5.0352 0.572822
-99 2 4.2316 1.91147 13.3845 -6.13817 -32.6591 5.85186
-100 1 8.38376 10.2307 1.79685 4.09005 3.74222 -19.3624
-101 2 8.31491 10.9253 2.45197 -4.24337 3.92137 10.2746
-102 2 8.66929 9.45546 2.26885 2.27917 -12.8064 10.4703
-103 1 10.3305 1.70894 15.5022 6.01592 -1.55552 8.18831
-104 2 11.2875 1.57757 15.6324 -10.5356 -0.805047 -6.9053
-105 2 10.1546 1.87921 14.5629 5.4285 2.19916 1.25738
-106 1 2.65797 12.824 7.8537 2.67737 0.310449 -2.88199
-107 2 3.19441 13.4775 7.37699 -0.834696 -1.21778 5.43137
-108 2 1.94106 12.6113 7.24505 -1.36647 0.43678 -0.0339739
-109 1 3.78494 11.7026 5.05983 17.7759 13.7966 10.32
-110 2 3.63161 10.9725 5.64962 -3.29006 -9.81966 6.20688
-111 2 3.00915 11.823 4.52928 -13.3129 -0.91097 -10.8894
-112 1 6.77794 14.436 16.9596 -4.81268 9.99067 -5.99614
-113 2 7.54793 15.0018 17.1111 -0.926912 -4.93073 -4.17577
-114 2 6.38498 14.6674 16.0968 9.73202 -0.180074 3.30595
-115 1 14.2221 14.5157 3.27778 -13.9298 6.06594 9.9851
-116 2 13.8151 15.3779 3.06073 2.11094 -9.8452 8.88116
-117 2 13.8089 14.1856 4.11 4.80477 6.02161 -17.3229
-118 1 8.54544 18.1123 16.0497 -51.2002 16.193 -5.03192
-119 2 8.97127 17.2819 16.1484 30.3531 -21.0569 10.3371
-120 2 9.10378 0.243275 16.0887 21.8256 4.58901 -4.15396
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-ITEM: TIMESTEP
-70
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.83052 6.78564 17.8747 4.81039 14.7119 7.93216
-2 2 8.02044 7.08583 18.306 -2.95347 -6.04078 -1.17349
-3 2 8.57794 6.09723 17.2713 -4.49598 -11.7014 -7.63976
-4 1 0.124161 8.31212 6.74558 -2.09679 -1.27724 -21.4903
-5 2 0.320991 8.02726 5.80661 -3.30063 7.0305 29.7013
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-9 2 8.09377 0.850204 6.35793 -6.3823 8.35705 -5.64785
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-11 2 5.85029 2.25877 12.1616 13.2184 -10.2105 -7.98022
-12 2 6.00884 0.936302 11.3174 15.6542 21.0994 14.986
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-18 2 15.6617 11.0456 16.2513 11.6446 -5.87426 0.419849
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-20 2 10.604 14.349 3.06349 2.85769 5.88214 -5.84145
-21 2 11.1755 15.7297 2.69585 -5.79349 -8.7688 -7.8832
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-51 2 9.07403 7.33711 11.4082 20.5779 -11.7539 16.8314
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-529 1 18.4006 14.5833 2.15968 -9.78242 8.50711 -1.4388
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-533 2 9.96789 2.1685 12.101 0.346485 -5.49174 3.23624
-534 2 9.29748 3.35451 12.7936 3.47695 -5.23648 4.96996
-535 1 2.96299 8.91941 13.096 19.2939 -0.203164 0.561242
-536 2 3.4486 9.7527 12.8428 -15.067 -18.0348 7.07188
-537 2 3.65865 8.27445 13.3679 -12.9331 14.6867 -6.35999
-538 1 3.26147 8.578 3.77304 6.38222 5.3653 -9.36202
-539 2 3.78874 9.26676 3.32736 -9.65467 -7.00498 -1.39723
-540 2 3.24393 8.8647 4.68594 3.08129 -4.64857 6.90262
-541 1 5.77287 7.24333 8.61048 -1.78661 -5.00814 9.07462
-542 2 5.68022 6.28289 8.53661 4.0016 -1.85755 -4.86386
-543 2 5.00276 7.50215 9.14094 4.61323 4.45406 -2.92895
-544 1 14.8793 1.52937 1.85035 -12.7334 -14.0835 12.9397
-545 2 14.819 2.16152 2.5876 10.8144 6.55959 -13.4181
-546 2 15.5594 1.73936 1.19754 -2.84827 11.2594 2.6977
-547 1 8.5607 15.0611 0.725284 0.46926 -2.1008 2.83341
-548 2 9.29259 14.9147 1.35885 -7.99161 6.01774 -7.32206
-549 2 7.81927 14.5289 1.05772 1.7687 -2.35649 0.826934
-550 1 15.4921 1.3993 7.20702 14.746 2.01238 2.95597
-551 2 14.8484 0.891915 6.72418 -10.4472 -9.96976 -7.88743
-552 2 15.1077 2.27361 7.28199 -8.00989 7.94424 8.07076
-553 1 5.01058 12.9585 18.4386 -15.8567 -4.4202 8.08993
-554 2 5.4193 13.0053 0.667327 2.46468 -0.195888 1.58163
-555 2 5.59523 13.4446 17.8643 8.60291 1.11734 -4.66644
-556 1 15.4019 8.61725 18.0949 -10.0539 -8.80276 13.7753
-557 2 15.8344 9.23888 17.5182 6.53635 7.63687 -15.5634
-558 2 15.1418 9.16559 0.203922 1.58583 0.47418 3.18719
-559 1 12.0525 3.11208 18.2861 7.73999 -14.4321 9.61497
-560 2 12.4007 2.82569 0.495607 -5.57788 10.1171 1.38067
-561 2 12.4066 2.43321 17.7002 -1.56388 4.26076 -9.69121
-562 1 13.1688 12.6857 5.1494 7.31226 -7.20074 3.10637
-563 2 13.4985 11.8462 4.78426 1.65488 6.62932 1.41885
-564 2 13.3525 12.6203 6.1046 -3.90991 6.43934 -4.24709
-565 1 6.08926 7.21668 0.130178 -1.88627 11.2856 16.2629
-566 2 6.12641 8.19603 18.8427 -2.9512 -23.7133 -6.32338
-567 2 5.32645 6.95656 0.679872 3.54107 -2.60359 -10.7249
-568 1 17.6547 15.8703 14.9132 16.2429 2.82715 17.6162
-569 2 16.6953 15.9075 15.0555 4.78919 3.7515 -14.6122
-570 2 17.9345 15.7768 13.9856 -18.469 -1.14955 -2.42085
-571 1 13.1468 0.885591 16.7291 -10.7864 15.024 2.10847
-572 2 14.1008 0.813897 16.7431 10.5998 -4.62802 3.60151
-573 2 12.8375 18.6536 16.4909 -4.88764 -9.34618 2.57866
-574 1 10.8908 14.4992 7.43136 -2.2343 -7.03539 12.0134
-575 2 10.0835 14.2065 7.92308 22.5278 2.1252 -13.3834
-576 2 11.6003 13.8396 7.60224 -11.7269 11.3777 -3.99947
-577 1 17.6181 8.42363 2.12766 -11.9935 -3.6797 -6.77545
-578 2 16.7343 8.37762 2.55285 14.0369 1.72981 -7.6286
-579 2 17.5632 7.81953 1.35766 3.76606 6.32419 13.0143
-580 1 12.3929 7.83138 2.01819 4.71096 17.5308 0.40727
-581 2 12.1717 8.7272 1.7221 -1.13772 -2.1217 4.67191
-582 2 11.9464 7.25327 1.39471 0.282935 -6.68024 -6.10503
-583 1 12.0275 14.6478 10.4009 38.9809 -24.2439 -10.9711
-584 2 12.337 14.044 9.6932 -4.28518 13.1756 12.472
-585 2 11.1105 14.7441 10.2592 -43.0899 4.37787 -4.57767
-586 1 6.8265 6.93238 15.5327 -27.6581 -7.97269 5.64053
-587 2 7.73103 7.08984 15.3178 26.4357 1.09681 -7.32033
-588 2 6.59533 7.63547 16.1384 -2.46814 3.13878 5.80205
-589 1 7.96021 4.51991 13.281 5.98272 36.635 4.98876
-590 2 7.18773 4.72006 12.7149 7.22552 -5.34662 5.9239
-591 2 8.2239 5.40342 13.6709 -8.7699 -31.8396 -11.1478
-592 1 13.3799 12.1942 14.3144 0.413244 -2.26196 2.0512
-593 2 13.2473 11.2333 14.3131 -4.23433 1.2327 0.0241848
-594 2 13.7366 12.3802 13.4362 1.03232 3.06063 -1.77089
-595 1 14.6196 9.43974 7.2819 12.1284 19.1611 12.5008
-596 2 15.4631 9.9012 7.50833 -13.143 -10.3991 -7.78335
-597 2 13.9498 9.89967 7.80701 0.241302 -5.62146 -3.59828
-598 1 12.6688 16.8855 3.24635 -1.47445 -34.5545 -0.541717
-599 2 12.9124 17.3724 4.01195 4.0393 16.1159 25.6755
-600 2 12.6994 17.4999 2.53895 -2.71389 24.0914 -25.4271
-601 1 1.00064 7.12258 17.3474 25.8989 -13.4919 10.9638
-602 2 0.199171 6.81692 17.7654 -17.9333 6.12878 2.90109
-603 2 0.781412 7.72916 16.646 -4.92956 7.36441 -13.84
-604 1 12.947 4.88013 15.7213 -21.2986 7.3754 -0.931645
-605 2 13.7769 4.45629 15.8524 19.8874 -20.9291 -0.114876
-606 2 13.1805 5.80207 15.7513 2.74699 20.2475 2.05037
-607 1 2.36441 3.38825 5.1495 13.4973 -9.76059 -50.575
-608 2 1.87697 2.96062 5.81278 -27.3053 -18.1487 33.2377
-609 2 2.7907 4.09602 5.58982 16.1263 32.9476 11.4061
-610 1 8.23368 10.9868 13.6471 -16.5646 12.9957 -7.98974
-611 2 8.32411 10.9316 14.5895 -0.490848 -4.77914 16.6738
-612 2 9.07298 10.6867 13.3074 11.7511 -8.07538 -9.61613
-613 1 13.0107 1.52025 13.2616 -13.3177 -0.0328213 18.9383
-614 2 13.4383 1.61013 12.4179 13.267 -2.68379 -13.3373
-615 2 12.5185 2.34771 13.3673 3.11016 -7.04189 -1.75869
-616 1 6.59377 13.5764 2.15874 -7.12741 11.9903 -27.1264
-617 2 6.00679 13.9468 2.8128 -10.8754 6.0075 10.3445
-618 2 7.2163 13.0692 2.66145 9.56033 -10.8956 7.78491
-619 1 15.8548 6.42593 12.5881 24.8624 13.3217 16.2273
-620 2 16.4838 6.96617 12.0488 -16.1868 -9.65605 6.77151
-621 2 16.2214 6.49686 13.512 -7.09801 -2.27572 -23.2114
-622 1 16.7956 0.692247 9.54535 7.46915 17.7641 2.49637
-623 2 16.5452 18.5156 9.96298 -0.0131793 -20.516 -0.238231
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-626 2 5.35292 11.2978 8.70378 -29.3613 -6.33495 17.8965
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-629 2 2.33278 8.32184 18.2713 -4.10181 -2.8979 1.44899
-630 2 2.25425 9.35695 0.757627 -6.74555 6.18422 5.10447
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-633 2 10.3499 10.3203 5.64027 4.41826 3.29106 -4.73543
-634 1 6.84727 15.7748 6.6764 -14.7135 -11.7826 9.04786
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-636 2 6.91879 16.4549 5.99719 9.07918 3.78678 -4.16926
-637 1 6.52182 12.8956 5.7943 0.541827 3.55761 1.99739
-638 2 6.55778 13.7774 6.19915 3.14226 -1.33255 -2.96851
-639 2 6.13082 12.3068 6.44859 -0.859963 5.03094 3.84811
-640 1 16.7567 12.5314 9.76383 -4.64367 0.23861 8.75508
-641 2 16.9908 11.8798 9.10281 -4.06168 -8.34407 -5.30318
-642 2 17.2898 13.2837 9.5332 2.7418 12.1851 0.697411
-643 1 6.23186 2.86269 2.75104 2.97881 8.48666 -1.38882
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-645 2 5.63962 2.52843 2.04764 8.59188 6.36028 2.68011
-646 1 10.7835 3.03466 3.2504 -5.97107 -1.61798 -4.71292
-647 2 10.2628 3.82076 3.45136 1.61481 0.158577 0.983482
-648 2 10.306 2.59283 2.52669 4.73542 2.88639 2.9637
-ITEM: TIMESTEP
-80
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.82629 6.70343 17.8553 -15.1071 8.15122 13.6853
-2 2 7.99416 6.85162 18.349 10.9787 -1.12299 -6.8679
-3 2 8.57507 6.09547 17.1643 3.5075 -8.11573 -6.04158
-4 1 0.137192 8.33532 6.74353 12.0191 -20.4001 -6.39938
-5 2 0.250097 8.10589 5.79669 -2.0008 6.10915 10.6578
-6 2 0.653601 7.63933 7.2162 -12.3825 18.3147 -3.0068
-7 1 8.60149 0.29664 6.93203 12.1667 -9.17994 12.1946
-8 2 9.52501 0.228788 6.64808 -5.75422 4.1152 -0.42095
-9 2 8.21226 0.977159 6.3883 -5.16274 6.48178 -7.47064
-10 1 6.50463 1.68869 11.7262 -16.2706 -7.92373 -2.85274
-11 2 5.9813 2.3145 12.2428 -2.71472 -2.47934 -1.80386
-12 2 5.86927 0.986784 11.4354 16.7384 10.0214 6.53226
-13 1 6.9131 5.55027 2.37535 3.77295 -5.39511 9.11334
-14 2 6.43692 5.84081 3.17655 -0.921031 3.98795 -14.1822
-15 2 6.69543 6.14979 1.6478 1.12895 -1.48609 4.32855
-16 1 16.196 10.2371 16.1388 -31.5516 2.77844 19.9706
-17 2 16.8915 10.3643 15.5412 37.4 6.14414 -23.2997
-18 2 15.8469 11.1288 16.3108 1.55641 -10.2432 -3.37881
-19 1 10.775 14.9631 2.31622 -5.5944 -0.094079 7.63582
-20 2 10.598 14.4521 3.12767 5.78422 3.02899 -5.84463
-21 2 11.1066 15.8146 2.64245 2.43259 -3.51347 -1.1859
-22 1 17.165 8.21001 10.8825 14.1674 -5.9779 -9.25967
-23 2 16.5809 8.83567 11.3092 -8.03296 12.2385 6.15632
-24 2 17.9797 8.71133 10.6858 -5.20793 -0.650283 -1.86008
-25 1 14.6097 15.9558 16.401 14.8916 -7.54315 9.24646
-26 2 13.6847 16.2494 16.4321 3.25844 -2.02272 0.00765398
-27 2 14.8063 15.4932 17.2527 -13.7355 5.39716 -16.4095
-28 1 12.117 13.3155 0.580411 -1.24587 -0.207976 3.78722
-29 2 11.7909 13.4576 18.3369 0.57388 -2.32058 -15.0609
-30 2 11.6242 13.9531 1.10951 4.78037 0.383607 7.31905
-31 1 9.34228 5.488 3.85121 53.6451 1.51077 14.3512
-32 2 8.91013 5.51861 4.6996 -19.4462 -5.34697 10.1126
-33 2 8.70488 5.4763 3.16894 -36.9473 -0.666442 -22.4182
-34 1 1.61615 3.95559 11.5848 -7.57046 15.5603 -11.9076
-35 2 1.66987 4.89506 11.8258 -4.51216 0.523906 3.16779
-36 2 2.10845 3.4705 12.2371 10.5178 -10.3797 12.993
-37 1 2.10284 6.89743 8.15957 -0.837321 -0.675751 7.8246
-38 2 2.47895 7.28827 8.96165 1.07034 3.30836 -6.30935
-39 2 2.071 5.95646 8.37348 -2.86121 -4.48577 -0.939591
-40 1 5.32433 4.44486 7.86972 -1.34052 23.2477 3.45796
-41 2 5.46877 3.5107 7.98026 -0.0649778 -19.4924 -5.7669
-42 2 4.70188 4.60713 7.1427 0.919422 -2.43856 3.29815
-43 1 3.32435 2.88678 17.4197 -1.88929 -9.6261 16.8991
-44 2 4.05816 3.29734 16.977 14.1471 9.33662 -16.3951
-45 2 2.86083 3.59453 17.8818 -3.32176 6.96255 1.50629
-46 1 7.47308 5.51417 6.17701 6.20604 7.73103 -29.885
-47 2 7.95124 6.07722 6.78768 5.01174 3.41934 10.0258
-48 2 7.09189 4.79949 6.66958 -7.20601 -9.71089 14.7057
-49 1 9.80158 6.99902 12.0223 -22.5784 -4.24274 -21.2019
-50 2 10.1069 6.1805 11.5916 -0.00510546 9.67372 7.70676
-51 2 9.03411 7.28611 11.4542 20.6129 -4.31213 14.2424
-52 1 14.1091 3.78361 8.12438 -15.7573 21.5912 -11.6445
-53 2 13.5201 4.50308 7.77049 18.8532 -19.0333 8.38218
-54 2 14.3457 4.04736 9.022 0.199067 1.13361 3.22772
-55 1 4.50215 17.2152 3.88612 2.87802 -1.37968 10.5361
-56 2 5.34021 17.6676 3.86593 13.8498 1.95887 5.68097
-57 2 3.97594 17.6789 3.24294 -11.45 0.485265 -14.6478
-58 1 16.2741 16.534 10.4726 -5.67102 -12.8311 -21.8814
-59 2 15.486 16.5615 11.0293 -1.33881 1.5325 0.205711
-60 2 15.9943 16.0074 9.67798 5.00326 13.1852 19.554
-61 1 1.98121 4.83276 0.125548 -2.90665 -21.863 0.561723
-62 2 2.62989 5.11603 0.769738 5.61812 10.8419 9.00632
-63 2 1.75087 5.59897 18.2498 0.950825 13.4626 -6.91806
-64 1 11.2654 13.2951 16.4195 -4.34554 -2.68737 -1.67212
-65 2 10.7681 12.4683 16.4833 0.87563 -1.05494 5.85319
-66 2 11.8765 13.1105 15.7039 6.19214 3.55339 -6.25188
-67 1 10.1028 10.9035 16.8331 17.2825 8.49241 1.71185
-68 2 10.5205 10.0327 16.7798 -0.767632 10.3686 4.9905
-69 2 9.17724 10.7556 16.7424 -24.4211 -4.37906 -2.41009
-70 1 11.8507 17.4827 13.4696 7.63981 7.03239 -1.88788
-71 2 12.509 16.94 12.9947 -8.02315 8.08552 1.57387
-72 2 12.1795 18.4053 13.408 -3.08283 -9.25718 -0.840972
-73 1 6.44601 9.4433 12.2773 8.37995 -15.986 -34.1351
-74 2 7.00514 9.1357 11.5138 -12.9725 10.8563 23.5312
-75 2 7.03346 9.94503 12.8365 5.04668 8.97956 7.26084
-76 1 16.2979 12.8575 2.71922 -11.7369 16.949 2.19382
-77 2 17.1652 13.221 2.45954 -10.8006 -1.31331 4.0939
-78 2 15.6758 13.6404 2.78783 18.0783 -23.2667 -2.52892
-79 1 0.707968 12.7192 5.87585 -9.46746 -3.17244 -7.34712
-80 2 1.05314 12.7932 4.98248 12.8843 -1.39545 -4.60697
-81 2 18.4375 12.4692 5.68303 -3.12969 3.97578 10.4064
-82 1 5.29671 16.347 18.4316 -9.43352 6.10902 0.949816
-83 2 5.62099 15.5668 17.9615 5.22561 3.70018 3.69326
-84 2 5.92538 16.5961 0.477291 0.486221 -4.47534 -1.04063
-85 1 0.707184 7.70367 4.119 -51.5024 -35.8612 26.1825
-86 2 0.14378 7.97362 3.40377 -12.5647 4.97441 -12.5535
-87 2 1.50957 8.08535 3.91273 65.7491 26.1316 -14.6887
-88 1 3.20348 9.03456 6.50534 -36.9666 27.611 -24.7826
-89 2 3.63112 8.56754 7.174 27.0077 -25.2244 35.3222
-90 2 2.25579 8.96355 6.72902 9.17057 2.1904 -6.46933
-91 1 7.27937 10.3761 16.2413 -0.230914 -4.48303 6.76598
-92 2 6.52755 10.9587 16.1419 -2.56448 5.11938 -3.06937
-93 2 7.11485 9.96393 17.0986 -0.495486 0.80288 1.59662
-94 1 11.0332 0.910989 5.0177 -6.88619 -3.17881 -8.23488
-95 2 10.972 1.75479 4.54866 7.92386 3.49104 7.17877
-96 2 10.6826 0.325395 4.32946 5.79259 -4.26916 6.55693
-97 1 4.2654 2.89302 13.1773 0.694211 20.6748 -2.64105
-98 2 4.39238 3.45448 13.9576 1.0821 -9.7456 0.782255
-99 2 4.16489 1.98946 13.4871 -0.702651 -10.6992 3.24412
-100 1 8.43419 10.272 1.79599 3.30535 -21.7188 -14.6566
-101 2 8.19585 10.8779 2.48837 0.0509316 11.2873 19.613
-102 2 8.53541 9.39344 2.20281 2.46081 9.96427 2.84146
-103 1 10.2486 1.68186 15.4597 -14.9494 5.38019 -3.47887
-104 2 11.0964 1.37036 15.7536 17.388 -0.916576 -1.92962
-105 2 10.2694 1.89097 14.5087 2.57313 -1.10767 6.05091
-106 1 2.6143 12.7739 7.92246 0.947228 -0.997667 -1.9326
-107 2 3.16975 13.4683 7.54148 -0.729705 2.73148 -0.490338
-108 2 1.96608 12.5591 7.23618 1.36975 0.244975 0.56737
-109 1 3.86268 11.7535 5.00307 -14.4028 -3.16999 8.33757
-110 2 3.70976 11.1475 5.74815 1.12966 3.67823 -8.44516
-111 2 3.06255 11.7297 4.44022 7.7842 4.67892 9.37694
-112 1 6.76061 14.5167 16.9537 -0.888094 -7.58336 -2.84579
-113 2 7.48488 15.1306 17.0914 4.64858 -1.1877 -1.93173
-114 2 6.56705 14.5225 16.0035 -2.02875 6.77169 3.29706
-115 1 14.2034 14.5245 3.20058 -0.0398844 -12.3077 5.38397
-116 2 13.8793 15.4221 3.34301 -5.62621 -2.27359 -1.58508
-117 2 13.7959 13.9448 3.87781 2.42748 11.415 -6.18352
-118 1 8.70505 18.0887 16.0942 -64.5065 -8.09898 -3.91687
-119 2 9.21396 17.4083 16.5058 25.0639 -11.349 2.42178
-120 2 9.16407 0.206988 15.7928 30.835 22.2192 -2.21878
-121 1 4.63692 1.68417 4.88655 37.1566 -9.63698 -3.58798
-122 2 3.87701 2.22405 4.82391 -30.2785 19.7734 3.84799
-123 2 5.28246 2.1077 4.29595 -5.87377 -5.36693 3.35208
-124 1 15.0131 12.6297 16.4887 -20.293 3.22713 36.7225
-125 2 14.5244 12.6173 17.3484 21.3151 5.53737 -15.2497
-126 2 14.2857 12.586 15.869 -0.208138 -0.973548 -24.0506
-127 1 15.729 18.4304 16.8576 -8.95075 23.4819 -17.3869
-128 2 16.2245 18.5231 17.6612 15.7889 -2.20706 14.0604
-129 2 15.4698 17.5226 16.786 -7.06215 -23.0828 1.02158
-130 1 1.394 1.31209 16.6703 -16.8241 -3.16738 2.04331
-131 2 2.15084 1.87826 16.8449 0.715689 -4.34048 -2.49358
-132 2 0.715561 1.66179 17.2756 6.00571 -5.18273 -5.07353
-133 1 18.2252 4.3402 15.9772 -8.55569 -2.73 -13.6324
-134 2 17.823 3.76125 15.3072 5.10239 5.23383 8.49054
-135 2 0.492866 4.4785 15.7127 2.39871 -0.864238 1.29175
-136 1 12.1265 17.032 16.1255 -25.5416 -7.58495 15.967
-137 2 11.3669 16.5924 16.5691 16.6277 5.86514 -1.80192
-138 2 11.8242 17.0598 15.2127 8.00105 4.8532 -10.0676
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-648 2 10.2755 2.65841 2.45654 4.06882 -1.04864 5.83378
-ITEM: TIMESTEP
-90
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80968 6.6261 17.8375 -14.5778 0.995444 8.41947
-2 2 7.95772 6.60642 18.3334 15.3437 1.8775 -14.2431
-3 2 8.74654 5.99095 17.1112 1.57504 -1.57025 6.7209
-4 1 0.142832 8.36014 6.73441 10.0116 -15.4349 27.0014
-5 2 0.232649 8.20449 5.79462 4.11725 -7.32768 -11.6468
-6 2 0.67494 7.65251 7.20998 -18.6261 25.5606 -16.1468
-7 1 8.65703 0.380136 6.98192 16.3005 -1.0776 2.50655
-8 2 9.57515 0.309779 6.66722 -10.0942 0.994659 4.05519
-9 2 8.27212 1.03395 6.395 -6.58679 0.322126 -3.42087
-10 1 6.47941 1.69165 11.7468 2.00503 -21.4393 -6.03474
-11 2 5.9725 2.29393 12.2744 -13.1143 10.2157 7.12378
-12 2 5.89376 0.920881 11.5936 7.71629 6.15291 -2.33076
-13 1 6.9103 5.50063 2.38437 -35.7814 23.4203 2.69428
-14 2 6.20944 5.92743 2.96221 29.3961 -15.7919 -7.47581
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-546 2 15.1034 1.73075 0.884031 8.80659 10.9019 15.543
-547 1 8.66156 14.9913 0.655877 15.6167 -4.79217 23.7466
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-549 2 7.99981 14.403 1.0655 -3.22335 6.28365 -6.24421
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-552 2 14.8641 2.16562 7.57814 -1.0399 11.0322 0.525673
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-554 2 5.23586 12.8997 0.738081 -1.33722 2.66651 -10.6279
-555 2 5.70033 13.1343 17.9365 -0.0827318 6.23371 -0.0935372
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-557 2 15.8142 9.23534 17.405 -7.78496 -12.8196 8.73029
-558 2 15.2566 9.31777 0.164984 -6.85428 -0.586954 10.5179
-559 1 12.0126 3.13082 18.276 9.47145 -1.72319 12.159
-560 2 12.2482 3.16999 0.564179 -5.55591 0.644277 0.165862
-561 2 12.5655 2.41012 17.9461 -5.90061 -0.236568 -11.7395
-562 1 13.2006 12.6959 5.14014 6.0546 -4.02499 4.06103
-563 2 13.6294 11.8271 5.0147 -6.69767 7.2237 -2.15456
-564 2 13.3727 12.9234 6.07289 -1.67526 -4.52376 -7.3865
-565 1 6.1651 7.14436 0.195504 -22.0894 -12.2339 1.18179
-566 2 6.12052 8.09409 18.9477 10.183 13.9972 -1.43251
-567 2 5.2591 6.87987 0.448218 12.567 -4.05161 -1.41715
-568 1 17.6881 15.878 14.8655 -1.85909 5.77814 22.6605
-569 2 16.7739 16.1608 15.0761 11.3822 -6.39517 -19.8211
-570 2 17.8371 15.675 13.9293 -11.1648 4.64831 -4.02463
-571 1 13.1067 0.88062 16.8301 -1.16362 5.09418 6.26073
-572 2 14.0188 0.56665 16.8428 4.80395 1.33473 -1.08149
-573 2 12.5822 18.7235 16.7479 -0.784604 -6.20947 -5.79489
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-575 2 10.1924 13.8927 7.76637 -8.27046 -6.89901 6.40521
-576 2 11.688 13.9665 7.40985 -13.0568 5.23738 5.47236
-577 1 17.7216 8.3975 2.13341 -5.03714 18.392 15.6468
-578 2 16.8261 8.35978 2.51012 1.26608 -2.81583 -3.60077
-579 2 17.7343 7.78208 1.41002 -5.68948 -14.3091 -15.2975
-580 1 12.4651 7.83121 2.02849 6.21002 21.8293 -0.701234
-581 2 12.2371 8.77742 1.88873 1.61752 -16.1639 -0.0618129
-582 2 12.1801 7.35781 1.23988 -4.06145 -2.69746 -4.32972
-583 1 11.9912 14.5504 10.3779 26.255 2.08103 -27.6641
-584 2 12.3772 14.5828 9.46952 -12.6474 -4.22617 24.8662
-585 2 11.0517 14.669 10.2537 -15.8484 3.20565 2.09431
-586 1 6.76727 6.87556 15.5462 0.393734 11.8444 22.477
-587 2 7.69535 7.12306 15.3658 -7.56189 -7.86407 -0.973014
-588 2 6.54154 7.32616 16.388 3.13619 -10.9433 -13.6985
-589 1 7.93405 4.43454 13.181 3.70457 37.9343 33.3332
-590 2 7.23909 4.66367 12.5613 -7.79541 1.00974 -8.53955
-591 2 7.95717 5.24214 13.788 5.6586 -32.0049 -23.1645
-592 1 13.3208 12.2124 14.3278 -1.85908 1.78375 8.34338
-593 2 13.1627 11.2597 14.246 -0.36998 0.633125 0.823702
-594 2 13.6236 12.4909 13.4584 3.579 0.31603 -3.71376
-595 1 14.5678 9.48203 7.30395 8.22624 -5.55489 -6.16459
-596 2 15.3274 10.0218 7.53849 6.73854 1.05081 2.13221
-597 2 13.8344 9.86252 7.77014 -14.2105 5.15772 9.40205
-598 1 12.6689 16.8584 3.2838 3.32354 22.4122 -6.02395
-599 2 12.8251 17.4603 4.02708 -0.185303 -8.85949 -0.0347213
-600 2 12.7374 17.4469 2.50984 -1.71014 -6.46341 4.85536
-601 1 0.984375 7.0735 17.3432 34.0501 -3.91376 2.11413
-602 2 0.125246 6.96907 17.7347 -25.3968 2.18392 3.09576
-603 2 0.950307 7.67775 16.5933 -9.77339 5.8232 -4.41721
-604 1 13.0022 4.84407 15.777 5.081 -10.3329 -5.56354
-605 2 13.7485 4.25418 15.5901 -10.0146 -2.33354 7.04552
-606 2 13.4521 5.67804 15.8535 -1.12386 24.7122 1.66863
-607 1 2.36131 3.40053 5.10919 -9.6311 -14.0051 -9.38531
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-609 2 2.64546 4.27356 5.34111 14.5219 19.3293 2.74972
-610 1 8.16093 10.9198 13.7208 -5.48668 -10.5203 36.1407
-611 2 8.01338 10.5218 14.6488 11.4544 18.6016 -43.3573
-612 2 8.9553 10.5154 13.3405 3.89898 -1.19123 3.66799
-613 1 13.0685 1.50992 13.279 -14.1832 25.7313 -25.8855
-614 2 13.6244 1.50815 12.4613 -6.9447 -4.36872 19.5281
-615 2 12.4297 2.25673 13.1075 20.3356 -25.0236 11.2619
-616 1 6.62047 13.6375 2.07221 -5.18984 1.0977 1.00923
-617 2 6.01355 14.0796 2.67998 -4.17105 4.32933 -3.39809
-618 2 7.10668 13.0566 2.65885 8.90022 -6.51269 2.26225
-619 1 15.8066 6.3469 12.5124 13.7748 11.2213 20.1038
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-621 2 16.2805 6.52872 13.3684 -12.0243 -5.9969 -18.7155
-622 1 16.7622 0.649503 9.5351 11.3629 -0.534141 16.2257
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-627 2 6.52549 10.7898 8.06052 6.85938 7.24602 -7.48704
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-630 2 2.28863 9.2379 0.937046 1.66532 -5.5958 -10.4069
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-638 2 6.81648 13.7523 6.14266 -3.08056 9.02497 3.95142
-639 2 6.18071 12.4806 6.71128 -2.95494 -1.85994 5.08984
-640 1 16.7187 12.5557 9.81602 -6.97981 -8.42056 3.44329
-641 2 16.7367 11.9049 9.10465 3.04519 -4.31121 0.702836
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-645 2 5.8765 2.3355 1.98292 3.38351 11.0448 5.4768
-646 1 10.696 2.92954 3.25253 -4.78239 0.546409 -3.48797
-647 2 10.285 3.77274 3.47459 -3.26512 -0.523652 -3.33277
-648 2 10.2907 2.61783 2.41902 1.90367 1.74508 6.25714
-ITEM: TIMESTEP
-100
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.7952 6.55188 17.82 -14.0925 -19.7636 -3.75378
-2 2 7.88023 6.44026 18.1695 19.5523 6.07432 -5.80163
-3 2 8.99571 5.7855 17.2401 -2.64216 11.7935 9.74201
-4 1 0.13387 8.39658 6.71777 11.0686 -17.0219 51.8315
-5 2 0.297964 8.15416 5.82611 3.65759 -8.78146 -34.4276
-6 2 0.663997 7.73523 7.26654 -21.1289 27.238 -19.6589
-7 1 8.71966 0.469223 7.04147 6.63626 1.40123 -3.67752
-8 2 9.62406 0.435013 6.6778 -11.0722 1.83914 2.93454
-9 2 8.2146 0.970711 6.38506 4.19741 -2.20649 2.49068
-10 1 6.44826 1.6863 11.7796 22.1018 -16.0737 -10.0998
-11 2 5.81214 2.23354 12.2013 -20.9633 15.3476 12.0772
-12 2 6.02072 0.836228 11.6256 -4.8988 -3.15305 -3.34718
-13 1 6.89097 5.45035 2.38694 -14.0878 18.1315 0.804401
-14 2 6.23022 6.01625 2.92115 27.2653 -21.4077 -23.7527
-15 2 6.91491 5.77412 1.45583 -9.40281 2.39732 25.4334
-16 1 16.2334 10.2315 16.0664 1.22095 -12.8583 -8.35396
-17 2 17.1105 10.2758 15.679 0.521344 2.88453 0.293596
-18 2 15.9464 11.1361 16.1778 -3.48259 10.2735 3.78324
-19 1 10.8573 15.0007 2.35193 -8.17785 -20.274 -7.01899
-20 2 10.8024 14.5151 3.19219 -3.98998 0.859093 -1.88791
-21 2 11.3201 15.8014 2.5578 8.92048 16.4226 10.3474
-22 1 17.1726 8.21805 11.024 14.0848 -19.0512 -23.2094
-23 2 16.691 8.91369 11.4632 -8.36385 12.6057 9.94503
-24 2 17.8921 8.64427 10.518 -5.71892 -0.131476 8.97419
-25 1 14.5956 15.9799 16.3132 20.7515 -13.8502 3.42179
-26 2 13.7469 16.3872 16.1713 -21.6627 3.23661 7.28294
-27 2 14.5521 15.3865 17.0935 -1.40849 8.21009 -3.21798
-28 1 12.1509 13.2395 0.573493 6.57205 3.5904 2.72349
-29 2 11.837 13.3986 18.3303 -3.80405 -1.74926 -15.723
-30 2 11.7012 13.9105 1.09717 -2.12612 0.929616 9.94365
-31 1 9.32377 5.48511 3.80515 37.2224 0.919853 24.8976
-32 2 8.88878 5.295 4.65312 -11.8166 2.00864 -7.28102
-33 2 8.70235 5.44743 3.10202 -35.0307 -2.6733 -15.0358
-34 1 1.53449 3.88906 11.5762 -21.4592 42.8438 -26.3691
-35 2 1.39761 4.77552 11.9865 7.05639 -9.88004 -9.22537
-36 2 1.89707 3.34621 12.2331 21.1403 -27.4328 37.6181
-37 1 2.11621 6.94729 8.0812 -5.52003 -16.2776 -1.04121
-38 2 2.5746 7.45442 8.7366 8.45236 15.6822 11.2536
-39 2 2.08388 6.07661 8.50513 -4.57751 -6.44388 -7.47435
-40 1 5.24695 4.43578 7.8028 -6.30612 26.2857 -2.69952
-41 2 5.36677 3.49844 7.65426 0.215716 -12.5366 -1.65761
-42 2 4.56392 4.76953 7.18377 10.1949 -9.65667 2.91339
-43 1 3.43524 2.88686 17.4376 -21.7675 5.87472 14.6558
-44 2 3.90981 3.17382 16.6701 17.8952 10.4272 -14.0542
-45 2 2.87759 3.6541 17.6984 8.18662 -9.04753 2.1829
-46 1 7.55778 5.57378 6.15352 3.99821 9.40639 19.9011
-47 2 8.12518 6.20749 6.66299 -12.9927 -14.0765 -9.88952
-48 2 6.98227 5.15891 6.82729 7.75312 -1.10557 -10.9113
-49 1 9.77611 7.00478 12.0482 -6.90333 -2.64414 -8.04886
-50 2 10.0224 6.11753 11.7611 0.642082 2.81741 -0.891425
-51 2 9.0843 7.2891 11.4183 2.80801 -0.947675 5.79882
-52 1 14.1423 3.90191 8.16294 -23.6925 4.35767 -24.2753
-53 2 13.5235 4.53411 7.72337 18.2577 -11.8103 7.89417
-54 2 14.4024 4.31063 8.97869 6.95814 7.70003 16.5888
-55 1 4.54437 17.2359 3.8519 4.03565 10.1791 3.31349
-56 2 5.34213 17.7268 4.08304 4.36901 -6.62302 -0.267376
-57 2 4.17051 17.7127 3.09453 -6.96766 -2.87365 4.53203
-58 1 16.1339 16.4921 10.5971 24.4543 -12.0388 -34.7313
-59 2 15.4578 16.6815 11.2098 -23.1752 5.77424 26.3474
-60 2 15.6745 15.9439 9.92709 9.81353 9.26167 7.23238
-61 1 1.98282 4.87023 -0.0102057 11.328 -31.2723 15.691
-62 2 2.56866 5.25094 0.666382 -3.10152 5.14206 -1.69339
-63 2 1.65849 5.5885 18.1127 -8.58794 22.0564 -11.6074
-64 1 11.0975 13.3336 16.4568 21.334 -26.4555 -13.6253
-65 2 10.7319 12.43 16.5661 -7.83355 14.7592 4.38577
-66 2 11.7328 13.1734 15.7328 -3.59268 8.82171 6.12988
-67 1 9.983 10.9188 16.8195 21.8027 -17.9597 14.5818
-68 2 10.5015 10.1139 17.0687 -12.258 16.9146 -11.8156
-69 2 9.08607 10.6082 16.6912 -8.94921 1.38614 -3.26281
-70 1 11.9148 17.5563 13.4787 -11.9158 -12.5975 -1.23623
-71 2 12.5676 17.2101 12.8515 -0.0246338 2.67811 4.16536
-72 2 12.0003 18.5089 13.4756 8.75914 10.3848 -3.31648
-73 1 6.43245 9.54572 12.2957 1.63429 -3.34072 -14.2423
-74 2 7.08046 9.15867 11.6656 -10.0512 7.63496 6.98562
-75 2 6.90317 10.1892 12.8448 2.76093 -9.73394 -7.4892
-76 1 16.2985 12.7819 2.78073 -6.76278 9.02259 -0.251856
-77 2 17.1507 13.1937 2.56739 -3.11425 -2.92719 1.79117
-78 2 15.6658 13.5347 2.78258 7.1706 -12.5209 -0.796151
-79 1 0.705375 12.7757 5.80641 -31.4327 0.785322 -26.0818
-80 2 0.964058 12.7408 4.86595 9.86444 -3.28161 8.94612
-81 2 18.3663 12.6813 5.72517 19.7421 -2.33124 11.5636
-82 1 5.30386 16.3127 18.466 5.80758 -1.43031 -6.37222
-83 2 5.80257 15.6526 17.9366 -5.42534 13.184 13.7491
-84 2 5.92544 16.7092 0.45256 -3.43112 -6.46136 -2.11967
-85 1 0.781035 7.63768 4.09742 11.023 -5.93732 13.9838
-86 2 0.258202 7.96457 3.37539 -14.755 3.95315 -10.1558
-87 2 1.66078 7.97253 3.8829 3.26007 -0.00880383 4.41534
-88 1 3.24417 9.16605 6.56429 -20.4701 -14.3326 2.83801
-89 2 3.57159 8.65908 7.31953 1.49107 7.58135 -6.52778
-90 2 2.30098 8.88971 6.4655 20.5558 12.7829 2.43715
-91 1 7.26627 10.4004 16.2591 -15.7562 -6.32656 27.9079
-92 2 6.82075 11.2368 16.4586 5.73239 -2.42146 -6.93429
-93 2 6.93167 9.82605 16.9811 6.22417 8.86745 -10.8084
-94 1 10.9892 0.849679 5.07849 4.12027 -5.76689 -13.93
-95 2 11.0513 1.64213 4.53259 0.725375 9.02843 9.39609
-96 2 10.6504 0.238952 4.4041 -0.868918 -3.08012 11.6628
-97 1 4.18223 2.98976 13.1617 1.80285 -9.79496 -4.9743
-98 2 4.46754 3.28562 14.0477 -4.0491 -7.36491 -7.89898
-99 2 4.03841 2.01285 13.1683 3.67857 16.3758 11.7633
-100 1 8.4888 10.2856 1.85141 10.3375 -10.6918 -8.28538
-101 2 8.43451 10.9691 2.52904 -3.58901 -0.686288 7.94652
-102 2 8.82874 9.48425 2.29142 -6.1923 10.8646 1.43904
-103 1 10.2336 1.64305 15.4458 -13.2429 9.10796 4.38269
-104 2 11.1732 1.63861 15.572 16.9305 -2.55664 -1.17381
-105 2 10.0536 2.05804 14.5895 6.55462 -3.46994 -1.37038
-106 1 2.58993 12.7242 7.97336 -7.23425 -8.94691 3.8681
-107 2 3.01571 13.5704 7.82234 5.57764 5.06786 -6.45979
-108 2 1.98486 12.5774 7.23174 0.806159 4.05811 0.362671
-109 1 3.90685 11.8307 5.02738 -19.955 -7.05304 -0.3571
-110 2 3.70751 11.1281 5.68153 3.09094 12.242 -8.4391
-111 2 3.06715 12.0092 4.53628 19.8771 -7.15241 7.2697
-112 1 6.7679 14.5791 16.9276 2.77817 -6.983 11.0716
-113 2 7.71708 14.7379 16.9268 0.980214 1.28706 0.809355
-114 2 6.44853 14.8723 16.076 -0.709014 -5.22289 -12.1565
-115 1 14.1752 14.508 3.1348 7.33594 -12.7834 -7.22412
-116 2 13.6105 15.2801 3.10139 -3.55206 9.35654 4.80996
-117 2 13.7682 13.8754 3.73922 -4.33905 3.15851 6.00261
-118 1 8.77346 18.0937 16.1268 -49.3086 -19.2657 7.09896
-119 2 9.29148 17.2891 16.2682 10.0054 9.31596 -1.94744
-120 2 9.22615 0.228463 15.833 27.8858 8.66202 -5.29688
-121 1 4.63977 1.75161 4.89947 12.6555 12.3233 -26.7382
-122 2 3.82082 2.25711 4.97207 0.159842 -3.07614 2.23584
-123 2 5.05477 2.09313 4.05862 -7.26402 -10.6651 28.8422
-124 1 15.0293 12.6717 16.5117 -23.31 -0.861404 35.6256
-125 2 14.4426 12.7177 17.3057 24.815 2.28331 -11.4604
-126 2 14.393 12.496 15.8301 -9.60755 -0.359254 -28.8722
-127 1 15.7282 18.4115 16.8424 17.2085 30.6847 -2.58542
-128 2 16.585 18.5255 17.3163 -17.0651 -10.3906 -2.34083
-129 2 15.5073 17.4884 16.7844 1.64687 -19.4864 2.05956
-130 1 1.3653 1.32145 16.674 4.57571 12.7751 22.4809
-131 2 2.22966 1.72757 16.8986 -13.3853 -7.67206 -8.47788
-132 2 0.843747 1.53379 17.4789 2.23908 -6.3926 -16.4011
-133 1 18.2502 4.28823 15.9426 5.59379 -7.24598 -18.3859
-134 2 17.8025 3.49471 15.6029 3.53909 11.4984 4.55434
-135 2 0.380345 4.42598 15.3659 -10.3938 -1.91133 11.4
-136 1 12.0179 17.0993 16.1449 -24.7595 -29.8482 27.6473
-137 2 11.2904 16.5264 16.5371 30.7476 29.6052 -3.96723
-138 2 11.7854 17.0696 15.2267 4.30162 8.23296 -25.5613
-139 1 16.0455 2.77586 18.2041 10.6955 -6.31261 -1.53201
-140 2 15.9135 3.65525 18.5895 -10.0784 -5.09061 -10.2232
-141 2 15.7148 2.7749 17.2908 -2.70848 4.2718 2.75475
-142 1 6.57887 13.7167 10.0128 0.388305 24.4332 24.1101
-143 2 6.2636 13.3347 10.8463 6.37938 -3.40375 -0.55213
-144 2 6.43171 13.0818 9.3305 3.17506 -19.669 -12.997
-145 1 10.1062 18.565 2.71626 12.0596 2.32822 -17.6158
-146 2 10.7563 0.294125 2.0815 -9.9929 -7.47975 8.60443
-147 2 9.2984 18.4331 2.20633 -1.12272 -0.999648 5.59115
-148 1 3.10044 17.6571 6.21769 -0.590198 -1.20238 18.0356
-149 2 2.16339 17.7471 5.9649 14.558 -0.242179 -11.811
-150 2 3.6505 17.6877 5.42436 -8.00238 0.252249 -9.63341
-151 1 12.5899 16.7797 7.85568 11.434 -9.28582 -14.859
-152 2 11.8995 16.1049 7.73478 -4.76829 8.38316 1.604
-153 2 12.3367 17.3735 8.55676 -7.89443 8.69289 16.0625
-154 1 14.8958 15.3252 8.42405 -10.9907 16.0866 -10.412
-155 2 14.2257 15.9607 8.05927 9.60746 -16.915 15.6813
-156 2 15.568 15.2992 7.73812 1.83068 -0.846784 -8.90808
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diff --git a/examples/amoeba/dump.water_box.amoeba.32.test b/examples/amoeba/dump.water_box.amoeba.32.test
deleted file mode 100644
index 9019401850..0000000000
--- a/examples/amoeba/dump.water_box.amoeba.32.test
+++ /dev/null
@@ -1,7227 +0,0 @@
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-563 2 13.7464 12.0348 4.69253 2.29692 -7.56952 8.05888
-564 2 13.2564 12.5123 6.11793 11.0077 -2.72782 9.02039
-565 1 6.05443 7.0356 0.031519 0.145276 -19.8641 5.27909
-566 2 5.93935 7.95118 18.5019 2.68887 36.361 -1.99394
-567 2 5.39095 6.86665 0.702638 -10.5375 -11.3291 0.555603
-568 1 17.7528 16.0276 15.0213 -26.9751 8.08167 9.65398
-569 2 16.9476 16.5457 15.105 2.62193 -2.13449 20.9775
-570 2 17.7479 16.0055 14.0813 23.0391 -15.2709 -33.7916
-571 1 13.196 0.994907 16.5363 6.64944 3.5152 15.0268
-572 2 14.1481 0.997912 16.7614 -13.0846 -5.94027 -6.50206
-573 2 12.8833 0.094199 16.7238 3.13951 3.25376 -8.62791
-574 1 11.1253 14.5647 7.20271 12.6179 20.8985 -18.374
-575 2 10.4007 14.3183 7.72981 -32.928 -10.0181 24.5345
-576 2 11.7186 13.8255 7.26943 16.9686 -3.76464 3.70387
-577 1 17.5081 8.62849 2.08107 18.4536 39.9223 21.5452
-578 2 16.6801 8.63471 2.55495 -14.8656 -12.3201 1.9096
-579 2 17.5233 7.88242 1.516 -5.44609 -31.2556 -23.2052
-580 1 12.3547 8.01168 2.02213 3.34817 7.10659 0.607451
-581 2 12.2384 8.8582 1.54611 -2.17098 -11.1853 7.9144
-582 2 11.9739 7.3152 1.48261 -5.38076 0.52639 -15.2068
-583 1 11.8761 14.6165 10.3364 1.47614 -26.5661 -12.796
-584 2 12.1004 13.7873 9.81464 -15.4397 33.1565 21.8304
-585 2 10.8993 14.6888 10.473 20.8283 -4.95583 -12.7008
-586 1 6.89524 7.05211 15.6117 0.948881 6.37495 10.6055
-587 2 7.81004 7.26536 15.3122 -15.6925 -0.985911 8.93516
-588 2 6.66676 7.54167 16.4408 13.3623 -9.35483 -24.2683
-589 1 8.00326 4.73593 13.4743 46.4542 16.9938 22.3473
-590 2 7.23337 4.7302 12.9572 -38.0428 3.58552 -28.1525
-591 2 8.40671 5.62958 13.343 -10.0413 -24.497 3.68285
-592 1 13.4128 12.1818 14.2522 -5.09814 -0.706424 13.2965
-593 2 12.9414 11.3292 14.2657 9.08717 -0.174959 -7.02282
-594 2 13.7875 12.315 13.3696 0.74786 -2.13255 -0.749325
-595 1 14.8395 9.42189 7.30548 -8.6508 -34.4179 -15.7659
-596 2 15.7087 9.765 7.42505 16.3683 18.0856 5.12693
-597 2 14.2269 10.0768 7.57319 -16.6679 19.7312 11.3719
-598 1 12.6526 17.0686 3.07252 -27.098 39.8252 10.9251
-599 2 12.8376 17.5237 3.93373 4.63929 -18.9198 -22.9156
-600 2 11.9913 17.6958 2.63477 30.4514 -31.1971 13.898
-601 1 1.15545 7.13838 17.4647 3.17244 9.59861 -23.4243
-602 2 0.330359 7.36323 17.9184 0.96629 -9.78644 0.159833
-603 2 1.05514 7.47868 16.5422 0.732192 -3.11516 17.9471
-604 1 12.7562 5.15096 15.6457 43.4314 -6.34677 13.892
-605 2 13.4512 4.55662 16.0315 -22.7809 11.2033 -14.7919
-606 2 13.2414 6.00335 15.5788 -11.6166 -6.13865 2.23982
-607 1 2.53993 3.38757 4.97618 -22.6627 40.6834 48.2045
-608 2 1.7609 3.18232 5.58922 26.9518 1.19035 -20.1247
-609 2 2.84154 4.31546 5.27885 -5.90416 -46.089 -11.2441
-610 1 8.33186 11.2983 13.4548 -26.6082 5.68838 43.1719
-611 2 8.4244 11.0562 14.4444 7.75654 0.873515 -50.9507
-612 2 8.91168 10.8786 12.8197 22.3442 -13.0535 12.4472
-613 1 12.8689 1.31514 13.3384 2.90045 58.5941 -12.9641
-614 2 13.42 1.58034 12.5659 -7.54964 -19.9936 10.3698
-615 2 12.4231 2.17844 13.5496 8.73522 -32.0886 -3.11014
-616 1 6.34008 13.7169 2.14963 -18.1698 -8.87317 18.5321
-617 2 5.63978 13.877 2.82959 15.2612 6.49493 -20.3543
-618 2 6.88351 13.0442 2.56282 10.2537 -4.17084 0.110729
-619 1 15.9206 6.61444 12.7992 -24.6515 -28.5257 0.353752
-620 2 16.3106 7.25195 12.2393 18.8127 19.5603 -18.6955
-621 2 16.4213 6.59661 13.608 8.17022 1.84551 14.3752
-622 1 16.8298 0.712824 9.59482 4.92561 -19.6459 1.56363
-623 2 16.8791 18.3713 9.72616 -6.7933 22.7031 -2.37673
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-626 2 5.32447 11.4591 8.84151 13.2611 12.3623 -11.7456
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-628 1 2.88754 8.61261 0.453821 16.629 -12.4076 -25.9584
-629 2 2.45212 8.04764 18.3917 -7.9132 30.8844 23.5565
-630 2 2.34875 9.28564 0.895642 -16.9187 -4.58083 -11.1609
-631 1 10.1674 10.4623 6.50123 2.03347 0.962837 -14.0367
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-634 1 6.7142 15.6951 6.55167 21.2433 7.58031 13.0519
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-637 1 6.445 13.1807 5.57797 -4.95716 -23.6388 -1.26087
-638 2 6.7301 13.9465 6.07331 -1.77634 9.04977 6.94523
-639 2 6.09943 12.5433 6.22286 1.34041 6.33507 -0.553394
-640 1 16.8242 12.5629 9.83758 4.06472 -20.7324 4.78658
-641 2 16.9985 11.8651 9.16533 -5.27225 15.8277 3.76725
-642 2 16.5644 13.3844 9.42716 1.03985 5.07871 -11.9
-643 1 6.03738 2.95058 2.86354 -7.03855 -25.5492 -1.19629
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-645 2 5.57703 2.61747 2.09059 -4.9021 -9.32473 -6.53819
-646 1 10.9114 3.33767 3.30112 5.22699 -4.50477 6.26496
-647 2 10.297 4.02722 3.58926 -1.95634 -6.20434 -4.73409
-648 2 10.5127 2.84524 2.57795 -5.80356 2.60284 -4.41077
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.68613 7.08001 17.9478 -7.01358 -5.91592 2.73538
-2 2 7.77987 6.83016 18.2266 16.0785 4.58355 -9.56375
-3 2 8.81561 6.77572 17.042 -2.60158 -2.67368 4.89818
-4 1 18.5411 8.25019 6.8397 -3.31911 20.0829 53.2463
-5 2 0.132112 7.95881 5.98338 15.0803 -17.7916 -37.9407
-6 2 0.419079 7.77779 7.52768 -3.57438 0.834533 -17.4022
-7 1 8.38502 18.5543 6.8162 17.8503 9.74549 -0.663478
-8 2 9.33656 0.12202 6.71165 -15.3958 -3.25669 1.14423
-9 2 7.91896 0.595612 6.31609 0.0971505 0.0480551 2.20998
-10 1 6.59239 1.84347 11.7106 33.6248 -3.3918 -11.5419
-11 2 5.88602 2.36507 12.0365 -24.0057 14.4643 13.3031
-12 2 6.19621 1.03555 11.4016 -9.54455 -15.1367 -3.43817
-13 1 7.13469 5.75647 2.33282 -16.0707 1.2807 18.6339
-14 2 6.47472 6.10605 3.02238 22.3175 -2.25238 -34.2201
-15 2 7.09016 6.23688 1.47486 -10.0175 -2.52095 21.7818
-16 1 16.2156 10.1493 16.1334 -27.9935 4.46583 14.8083
-17 2 17.0011 10.2168 15.6173 19.2784 7.57164 -10.1711
-18 2 15.8457 11.0427 16.2776 9.29404 -6.61316 -4.9073
-19 1 10.6069 15.0238 2.30809 -6.31705 -20.7544 -7.43742
-20 2 10.5597 14.4327 3.07214 -0.102442 0.508968 4.74876
-21 2 11.0526 15.7982 2.62807 10.1844 15.1967 6.36644
-22 1 17.1594 8.2489 10.3903 7.52685 0.546464 5.9579
-23 2 16.5819 8.79937 10.9325 -0.0424193 4.91704 3.34034
-24 2 17.9857 8.74574 10.257 -6.36369 -4.03495 0.916497
-25 1 14.8922 15.8683 16.3299 23.5339 -10.8154 7.03311
-26 2 14.0097 16.1903 16.2206 -28.4756 7.26009 1.81472
-27 2 14.9055 15.3621 17.1614 -4.45807 1.9077 -0.883551
-28 1 12.1657 13.3863 0.41518 7.67499 -13.0963 13.9948
-29 2 12.1102 13.7181 18.1579 -7.06431 5.66946 -3.72811
-30 2 11.6673 13.9211 1.04936 -4.85696 8.50836 -7.81927
-31 1 9.27628 5.36844 4.05123 -34.192 4.59602 9.65195
-32 2 8.65917 5.24858 4.84371 24.3198 3.71877 -28.2857
-33 2 8.65376 5.51218 3.29446 11.8948 -3.58803 14.2972
-34 1 1.82985 4.27304 11.6494 -12.5424 24.0017 -6.14821
-35 2 1.72713 5.22025 11.9335 1.67264 -20.3932 -8.37626
-36 2 2.38183 3.84857 12.2925 10.2742 -10.1374 14.5925
-37 1 1.96666 6.8371 8.3675 -1.07206 -9.37897 -7.64517
-38 2 2.48137 7.16021 9.09528 7.6819 14.0614 11.7347
-39 2 1.91994 5.89719 8.57067 -2.65468 -6.85216 -5.3032
-40 1 5.40566 4.39875 7.93795 -15.0212 -10.7202 -17.6012
-41 2 5.47911 3.43644 7.82861 5.00513 7.47325 10.3929
-42 2 4.74947 4.60653 7.2496 8.53973 6.88839 10.8311
-43 1 3.24286 2.9209 17.5475 -3.50993 31.6723 15.8788
-44 2 3.91538 3.33593 16.9792 1.14815 -4.85754 -1.50754
-45 2 2.90196 3.68515 18.1088 4.46159 -27.603 -16.229
-46 1 7.46543 5.27113 6.11173 -0.267366 -14.8618 42.036
-47 2 7.89952 5.61794 6.92737 -2.28349 10.3868 -28.0837
-48 2 7.00366 4.5014 6.50229 0.780861 12.0869 -17.1147
-49 1 9.7753 7.01959 11.9799 12.4421 -0.327694 33.7281
-50 2 10.3285 6.37932 11.5448 5.34489 -7.46932 -11.0014
-51 2 9.14168 7.33293 11.3548 -18.5265 5.10994 -23.2436
-52 1 14.1114 3.54906 8.03925 -21.2079 2.70274 -24.764
-53 2 13.5379 4.24737 7.67406 9.42135 -8.95765 0.532077
-54 2 14.4057 3.90023 8.85862 11.8721 11.0917 26.6467
-55 1 4.80077 17.263 4.02669 -14.2573 4.92943 -10.2324
-56 2 5.55275 17.8868 4.11075 -15.7048 -9.31229 -6.31173
-57 2 4.21849 17.485 3.25536 16.798 3.03083 13.1086
-58 1 16.5008 16.6241 10.052 9.35033 0.377019 -20.0251
-59 2 16.0742 16.3966 10.8515 -13.0635 -0.25069 32.9814
-60 2 15.9476 16.1716 9.40786 2.84148 0.00630379 -7.36632
-61 1 1.95698 4.92664 0.48601 10.6785 6.17321 -0.923017
-62 2 2.54546 5.28332 1.19783 -10.1544 -3.94981 -19.1082
-63 2 1.86706 5.64777 18.4726 -0.259245 -4.73099 10.3692
-64 1 11.8035 13.3621 16.2801 -12.0315 -31.2076 -16.8087
-65 2 11.3006 12.5351 16.4295 -1.37085 13.2186 10.8936
-66 2 12.2283 13.1244 15.4353 5.36339 15.8055 8.10642
-67 1 10.1086 11.0623 16.95 16.2363 -23.6439 1.11167
-68 2 10.572 10.1938 17.105 -14.3776 22.5927 -6.24497
-69 2 9.21542 10.8357 16.6616 -0.160324 -0.0991661 2.29857
-70 1 11.7231 17.5369 13.4667 -11.0418 -25.624 2.08744
-71 2 12.2825 16.9797 12.896 1.06573 10.1819 1.6514
-72 2 12.0497 18.4302 13.3866 8.679 12.3703 -3.21063
-73 1 6.34404 9.31427 12.2267 -10.7289 -25.2447 -16.4149
-74 2 6.95388 8.98312 11.5319 -2.39052 10.1346 10.7157
-75 2 6.76108 10.0063 12.722 17.2241 14.9443 4.4156
-76 1 16.2191 12.7237 2.7003 -6.42998 -13.8373 4.3175
-77 2 16.9936 13.1939 2.44509 26.0904 7.71252 -7.79508
-78 2 15.5637 13.4111 2.72948 -20.2851 11.8065 3.04981
-79 1 0.635855 12.5646 5.86231 -29.6975 10.9384 -12.0161
-80 2 0.906184 12.4779 4.92975 2.15237 -1.21985 12.1118
-81 2 18.3245 12.8391 5.75844 29.6273 -11.2198 7.31028
-82 1 5.19222 16.3868 18.4948 24.5889 -0.529385 -6.85369
-83 2 5.88953 15.8781 18.0466 -13.534 -2.69513 -2.10794
-84 2 5.71609 16.8872 0.480999 -10.5805 4.6302 6.45748
-85 1 0.515864 7.62939 4.0653 41.0474 19.9956 -23.6294
-86 2 18.5677 8.05158 3.40199 9.2753 -7.28591 11.0746
-87 2 1.47269 7.84683 3.73678 -46.4137 -9.00167 19.6367
-88 1 3.14217 8.89553 6.52533 -39.0459 6.50689 -6.5056
-89 2 3.57285 8.63007 7.33767 0.0694837 -1.26665 5.56399
-90 2 2.14756 8.93745 6.67407 38.5311 -3.64433 -0.906695
-91 1 7.31414 10.3036 16.1763 -22.1518 3.21861 21.8391
-92 2 6.53268 10.4772 15.6415 8.43374 -0.0418936 -5.11234
-93 2 6.92709 10.2964 17.0866 13.3044 -2.27208 -10.5118
-94 1 11.1096 1.06093 5.00144 -6.80657 -2.48033 -19.8934
-95 2 11.1672 1.90146 4.5306 6.84499 7.0717 9.43568
-96 2 10.7236 0.515071 4.29558 2.64862 -9.02148 12.7331
-97 1 4.44354 2.70015 13.2121 -7.85281 -5.62302 -11.5877
-98 2 4.59136 3.20795 14.0303 0.103412 -15.4758 0.294405
-99 2 4.3686 1.71349 13.3622 2.85998 26.6352 12.1157
-100 1 8.41457 10.0307 1.78829 1.66015 -12.4273 17.1623
-101 2 8.40835 10.6665 2.53096 -1.47245 -0.417386 -5.09881
-102 2 8.60407 9.1525 2.20287 -3.10051 22.5249 -10.5265
-103 1 10.5229 1.75436 15.5533 -10.8574 -2.31 -4.36647
-104 2 11.4367 1.69676 15.8141 13.1269 -3.82494 7.61076
-105 2 10.5487 1.84704 14.5957 -9.26118 2.80358 -1.94415
-106 1 2.76968 12.9399 7.75003 -7.62511 -10.5749 7.18171
-107 2 3.32023 13.5874 7.29614 -2.30989 2.01815 -3.81018
-108 2 2.03946 12.7099 7.15165 5.79412 3.19458 -2.23462
-109 1 3.64251 11.6901 5.3273 -16.0178 -10.9709 -3.95767
-110 2 3.35804 11.041 6.0007 8.31372 10.277 -11.7948
-111 2 2.86611 11.8409 4.75105 13.6859 -0.281218 5.78901
-112 1 6.88155 14.4797 16.8524 -8.387 2.95998 -0.938339
-113 2 7.57426 13.8507 16.6622 5.60788 -2.76391 3.60002
-114 2 6.54738 14.7428 15.9834 -3.14908 -1.19839 3.78249
-115 1 14.1759 14.5423 3.40785 14.1775 -0.803279 -11.9449
-116 2 13.6583 15.316 3.2037 -5.78511 13.0134 -4.56688
-117 2 13.7723 14.1777 4.18517 -7.95121 -12.1195 11.7606
-118 1 8.26975 18.1784 16.0718 57.0984 -9.85256 5.13508
-119 2 8.90468 17.4721 16.3223 -30.0265 -6.05197 -2.08742
-120 2 8.93252 0.246004 16.0158 -21.102 13.2242 -8.22396
-121 1 4.73201 1.6168 4.90814 8.59128 29.3629 -19.7592
-122 2 3.91099 2.13549 5.04668 12.4977 -9.17326 -4.88478
-123 2 5.26431 2.14928 4.23236 -22.3039 -21.7635 28.9569
-124 1 15.1182 12.8405 16.4381 19.169 -3.61406 36.631
-125 2 14.6612 12.9963 17.2965 -1.87916 -0.605635 -21.6052
-126 2 14.5331 12.7051 15.7087 -30.2626 -2.71441 -16.8094
-127 1 15.786 18.3864 16.793 25.1295 13.8681 33.7963
-128 2 16.4578 18.6099 17.5315 -31.6416 -14.5347 -31.3905
-129 2 15.6162 17.4305 16.8164 1.02724 4.80811 3.46398
-130 1 1.14089 1.13731 16.5539 1.05247 19.7088 19.8175
-131 2 1.92337 1.60495 16.9036 -3.97271 -4.80748 -10.3705
-132 2 0.461096 1.48073 17.164 6.66439 -11.1518 -10.5802
-133 1 18.0862 4.58432 15.8734 11.1688 -12.2484 -2.69667
-134 2 18.5694 3.95442 15.2994 -8.21946 11.4291 8.6944
-135 2 18.5872 4.69164 16.6898 0.203498 -2.64567 -2.95902
-136 1 12.2303 16.9505 16.1288 -38.2728 -13.2591 26.8237
-137 2 11.3888 16.5791 16.5378 36.1694 7.82178 -3.50336
-138 2 11.9114 17.1502 15.2549 6.78701 5.10115 -22.4581
-139 1 15.8814 2.54765 17.9709 5.97775 7.55467 -0.319093
-140 2 15.7733 3.43717 18.3784 -1.8513 -17.3861 -11.5789
-141 2 15.6471 2.5946 17.0126 2.53833 6.86428 19.1803
-142 1 6.70799 13.8021 10.253 -1.58408 1.43394 8.76454
-143 2 6.59288 13.5189 11.1728 1.36627 8.87991 1.27306
-144 2 6.58321 12.9942 9.75946 1.30239 -6.02422 -13.3165
-145 1 10.1413 18.2148 2.80353 9.44086 30.3012 -19.3156
-146 2 10.2266 0.305071 2.14691 0.267733 -14.8877 14.3982
-147 2 9.27777 17.8669 2.60695 -13.096 -6.5965 0.845742
-148 1 2.97176 17.7529 6.06326 -6.30899 -0.645097 35.0899
-149 2 2.08427 17.6133 5.69483 9.57331 2.68214 -12.771
-150 2 3.63239 17.8017 5.37586 1.28926 -2.69105 -18.2517
-151 1 12.5668 16.9974 7.96757 -20.2971 -18.5655 21.3419
-152 2 11.8856 16.2971 7.95074 9.26888 3.31932 -10.856
-153 2 12.3344 17.4798 8.78306 11.437 7.92329 -7.28752
-154 1 14.8861 15.2795 8.28974 -15.7554 0.3814 10.2226
-155 2 14.0374 15.7294 8.25106 -5.80199 2.88483 11.5438
-156 2 15.1981 15.4683 7.42207 26.2963 -2.4275 -26.3232
-157 1 17.5473 18.3112 0.374559 -18.2134 -6.45531 -4.6775
-158 2 18.2634 17.761 0.12213 22.8374 -25.4457 -15.3465
-159 2 17.9951 0.303427 0.894204 5.3706 29.2695 18.8411
-160 1 0.910079 10.3754 1.4141 -19.386 -45.7403 28.0244
-161 2 0.0926857 9.86966 1.69283 27.9138 11.9581 -5.7438
-162 2 0.554372 11.07 0.90565 -10.4877 37.4892 -28.5805
-163 1 1.56425 12.1843 3.32385 10.4497 17.8757 14.7846
-164 2 1.39557 11.5297 2.67534 -6.58566 -33.3087 -13.0061
-165 2 1.62643 12.9551 2.76927 3.66066 18.4363 0.784965
-166 1 0.55148 17.2559 4.87768 14.7947 16.704 -22.83
-167 2 -0.0171494 17.9122 5.24737 -12.9669 22.3753 -0.718336
-168 2 0.416337 16.5086 5.40997 -1.38762 -39.6682 22.4532
-169 1 1.10468 1.00284 9.3945 22.843 10.0615 -6.85845
-170 2 1.39907 0.698807 10.2625 -7.65597 -6.79115 6.92044
-171 2 0.213465 0.701839 9.27091 -15.6194 -8.53979 4.03703
-172 1 16.7947 2.33154 13.2859 2.87858 8.18604 -25.1476
-173 2 17.0129 2.55787 12.3417 -6.42954 -5.0835 25.2497
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-561 2 12.5632 2.36483 17.898 4.02516 4.57474 -24.0136
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-568 1 17.7373 16.0235 15.0083 12.9173 -11.5355 46.7271
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-576 2 11.8402 13.9563 7.34501 4.8973 -5.05394 6.63835
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-579 2 17.5113 7.91267 1.47949 7.23292 -21.4893 -25.4513
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-584 2 12.0361 13.784 9.8263 4.17148 28.2224 18.5196
-585 2 10.9018 14.6878 10.3309 21.6541 8.7111 3.83339
-586 1 6.88836 7.04362 15.6058 16.1194 20.5136 16.4981
-587 2 7.8035 7.27617 15.3369 -14.4637 -10.2261 -3.41305
-588 2 6.75267 7.59066 16.4113 -4.12685 -13.7627 -18.0291
-589 1 8.00073 4.72844 13.473 32.6072 13.4681 12.0072
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-591 2 8.43099 5.60279 13.3668 -6.56701 -17.694 4.3215
-592 1 13.409 12.181 14.2619 -2.29334 -12.519 -3.59046
-593 2 13.0674 11.2691 14.1939 2.47622 3.528 5.79283
-594 2 13.8091 12.3245 13.3914 2.14013 7.29019 1.49174
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-597 2 14.1895 10.0298 7.62302 -19.0881 6.3544 7.09879
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-600 2 12.0211 17.6908 2.6147 24.5964 -20.1603 22.3384
-601 1 1.16316 7.14216 17.4575 -7.53687 9.98877 -12.7143
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-603 2 1.03245 7.53978 16.5617 1.30151 -5.77621 16.2427
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-605 2 13.4563 4.50157 15.9538 -13.2351 19.2956 -11.0391
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-613 1 12.8789 1.33599 13.3369 -0.326833 21.0111 -2.4484
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-621 2 16.3823 6.6241 13.6257 5.92705 1.19016 14.7721
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-629 2 2.27197 8.22062 18.4324 34.822 -7.67477 5.45833
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-648 2 10.4899 2.90229 2.54711 3.22659 -3.75767 -5.68185
-ITEM: TIMESTEP
-20
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.70913 7.06604 17.9499 1.08039 -7.3052 -10.6944
-2 2 7.76309 6.93671 18.0927 2.86377 -0.0634365 6.14939
-3 2 8.89082 6.62218 17.113 -0.435012 1.17195 3.96762
-4 1 18.5701 8.27154 6.84569 7.63886 -4.25596 16.0618
-5 2 0.0770478 8.01704 5.94511 2.80666 -2.10014 -27.175
-6 2 0.448594 7.6266 7.34851 -2.05713 5.96795 6.45131
-7 1 8.39922 18.5714 6.82203 6.72948 10.2859 -1.45868
-8 2 9.32775 0.155905 6.65662 -6.00666 -1.87083 0.283604
-9 2 7.88802 0.6421 6.41318 2.19693 -3.22314 0.641978
-10 1 6.59462 1.83749 11.6886 4.57701 1.91935 4.50468
-11 2 5.92153 2.26167 12.2253 -5.29818 6.79114 -2.36061
-12 2 6.2022 0.990271 11.4833 -4.39091 -13.1588 -5.35683
-13 1 7.12455 5.7334 2.35273 -30.6289 32.8622 11.4294
-14 2 6.61502 6.28908 3.00258 14.1285 -25.9969 -7.59408
-15 2 6.93422 6.24286 1.54682 10.1555 -14.3812 -3.81516
-16 1 16.2065 10.1646 16.1262 8.40668 11.1152 -6.07805
-17 2 17.0895 10.2474 15.7446 -2.7739 -5.15617 3.84543
-18 2 15.9438 11.0841 16.2665 -7.12418 -3.1551 3.11568
-19 1 10.6155 14.9936 2.32061 -1.92123 -0.42827 -4.10202
-20 2 10.587 14.5409 3.17342 -1.90113 -4.17135 2.45193
-21 2 11.1106 15.7965 2.49753 3.42935 4.58062 3.08668
-22 1 17.1538 8.25609 10.4362 5.05968 0.945942 4.2849
-23 2 16.7065 8.97876 10.9029 -1.41924 -5.56537 3.25582
-24 2 18.0123 8.61559 10.168 -2.45464 0.72557 0.389593
-25 1 14.8661 15.8683 16.3562 3.75833 -10.1031 -0.407994
-26 2 13.9609 16.1531 16.2809 -17.2441 8.84265 -1.93831
-27 2 14.8525 15.2671 17.1114 5.79928 3.60638 8.20478
-28 1 12.159 13.3907 0.439783 -6.21112 9.36015 -5.49833
-29 2 12.0312 13.5738 18.1447 5.07318 -6.56614 -2.93527
-30 2 11.6434 14.08 0.875998 -3.18612 -5.19303 11.2101
-31 1 9.2695 5.40921 4.0396 -15.9764 -20.2303 6.13461
-32 2 8.8083 5.02157 4.82949 8.30048 18.0685 -17.5094
-33 2 8.61456 5.30675 3.30783 11.5288 9.4755 11.0493
-34 1 1.82939 4.25621 11.6493 -6.71206 2.38393 -0.709376
-35 2 1.74358 5.20905 11.8686 0.595776 -11.527 -1.23597
-36 2 2.30823 3.82152 12.3665 0.967745 0.8605 0.134832
-37 1 1.98223 6.83069 8.36497 -5.35455 0.0641687 -19.1444
-38 2 2.41924 7.2303 9.11786 5.68758 -2.51321 7.89524
-39 2 2.03012 5.87061 8.47368 0.241822 -0.370612 9.81388
-40 1 5.39801 4.40718 7.93771 10.9733 2.82986 12.12
-41 2 5.47637 3.44759 8.05616 -6.09239 2.90192 -10.948
-42 2 4.7514 4.61131 7.25273 -1.49389 -3.85519 0.176314
-43 1 3.26825 2.92232 17.539 -14.9988 14.8633 6.4114
-44 2 3.91862 3.43305 17.0175 -2.74895 -4.28964 2.11315
-45 2 2.69145 3.57031 18.023 20.6758 -7.505 -11.8237
-46 1 7.47034 5.2735 6.10589 -2.49502 5.37071 -3.04547
-47 2 7.84271 5.98269 6.68437 -5.78386 -20.7203 -0.884416
-48 2 6.94663 4.6123 6.60405 7.6241 17.9385 5.03136
-49 1 9.77266 7.01281 11.9821 10.4665 -1.38292 10.7277
-50 2 10.3585 6.42202 11.517 6.59042 -6.6592 -2.49871
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-579 2 17.6089 8.02126 1.34907 -7.08963 -15.2245 -7.94382
-580 1 12.3468 7.97644 1.98939 8.16003 1.60059 13.0036
-581 2 12.1059 8.91014 1.92161 -4.12319 -5.14517 -8.91961
-582 2 11.9653 7.48445 1.25112 -3.43761 0.267259 -0.201848
-583 1 11.9018 14.6174 10.3415 -1.61415 6.01794 0.545715
-584 2 12.1103 13.7968 9.87035 -7.85836 7.68399 3.13223
-585 2 10.9576 14.8558 10.2015 13.8599 -12.9225 1.87067
-586 1 6.88302 7.0351 15.5985 0.0361083 -3.88964 -3.36213
-587 2 7.78537 7.14813 15.233 -9.24764 2.66089 10.2853
-588 2 6.74206 7.63616 16.3488 6.91006 -2.15529 -8.72434
-589 1 7.99721 4.71198 13.4628 5.66523 -8.00363 0.660216
-590 2 7.27921 4.81457 12.8289 -1.54019 0.966988 -4.0678
-591 2 8.48375 5.53924 13.4635 -1.88422 3.21799 -0.709238
-592 1 13.4036 12.1691 14.2716 3.14721 5.94494 7.46154
-593 2 13.2707 11.2057 14.207 -2.45791 4.15826 -3.3873
-594 2 13.8696 12.4652 13.4742 -1.1423 -6.74147 -2.23487
-595 1 14.8179 9.43426 7.29668 -6.36233 -11.9657 -8.30628
-596 2 15.5946 9.98871 7.43973 -1.00608 2.08043 5.84882
-597 2 14.0417 9.81939 7.70717 2.29675 7.38462 3.05591
-598 1 12.6631 17.0342 3.08686 -0.647851 26.0284 13.2632
-599 2 13.0189 17.4392 3.9047 -6.62985 -13.126 -8.67274
-600 2 12.0984 17.7464 2.72355 6.77056 -16.0012 0.625123
-601 1 1.16659 7.14982 17.4488 -22.2539 0.168591 -14.6305
-602 2 0.289944 6.86023 17.7803 4.99818 12.4666 0.0121858
-603 2 0.976074 7.62854 16.6106 6.60301 -8.93429 9.27073
-604 1 12.7913 5.13723 15.6659 26.8924 -5.83385 4.65231
-605 2 13.5397 4.50448 15.7352 -14.8898 5.20509 -1.35689
-606 2 13.2524 6.00122 15.6738 -9.3883 -7.24139 -3.09335
-607 1 2.50717 3.39641 5.02544 -4.94238 4.99772 43.075
-608 2 1.86502 3.10611 5.74586 16.3729 8.7954 -24.7542
-609 2 3.07143 4.08677 5.47722 -17.3542 -15.0389 -19.8763
-610 1 8.33721 11.2536 13.4671 -31.8218 12.3906 11.8554
-611 2 8.27902 11.0779 14.4347 20.4393 -8.01279 -19.4916
-612 2 9.11607 10.9377 12.9927 6.53682 -12.2231 14.6875
-613 1 12.8982 1.36842 13.3393 -2.38428 13.9081 -24.9925
-614 2 13.3657 1.32357 12.4816 4.13856 -5.14841 14.3736
-615 2 12.4149 2.20238 13.2267 1.28817 -6.58848 11.7421
-616 1 6.36101 13.6632 2.13728 5.84509 3.64922 20.165
-617 2 5.80267 14.0802 2.81815 -1.42815 -2.61112 -9.48922
-618 2 6.96781 13.1347 2.6793 2.58248 -4.73497 -8.11447
-619 1 15.9275 6.58906 12.776 -13.2255 -11.9143 -7.63467
-620 2 16.5079 7.05171 12.1721 3.66176 7.36442 -5.52267
-621 2 16.2877 6.70509 13.653 8.87525 3.50761 9.55012
-622 1 16.8403 0.7053 9.59425 -10.8287 -6.51914 0.180126
-623 2 16.6786 18.4058 9.8215 7.5744 10.512 -7.34073
-624 2 16.3431 0.86575 8.76743 6.96547 -2.88011 1.97602
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-626 2 5.21965 11.5178 8.67227 17.9013 7.59491 -1.88002
-627 2 6.47134 10.8481 8.01351 -3.81201 28.7474 13.2691
-628 1 2.85976 8.65216 0.41009 29.1416 -12.2873 -0.261225
-629 2 2.35956 8.19684 18.3517 -12.3126 13.3733 12.5274
-630 2 2.40304 9.34487 0.902258 -18.8466 -1.4582 -10.1697
-631 1 10.1473 10.4614 6.51315 3.14709 -2.48115 -1.63688
-632 2 10.5898 9.76783 7.02035 -1.8228 -0.602608 0.477386
-633 2 10.6086 10.4674 5.65949 -3.20151 3.83187 3.87642
-634 1 6.7508 15.7003 6.55579 -3.66232 16.9823 8.74149
-635 2 7.17195 16.1106 7.3235 -0.889674 -7.99055 3.10182
-636 2 6.78205 16.4211 5.90999 7.33374 -8.97986 -9.58603
-637 1 6.44532 13.1371 5.60194 -4.00449 -9.15456 -0.382904
-638 2 6.60496 14.011 5.98141 3.67218 -1.64471 2.17047
-639 2 6.02503 12.5975 6.28414 2.5909 4.19611 1.89612
-640 1 16.8064 12.5561 9.82402 0.581653 -6.91502 5.14494
-641 2 16.9779 11.8749 9.14515 -1.61791 10.9714 -1.54419
-642 2 16.8208 13.4318 9.41997 2.06437 -4.78596 -5.13994
-643 1 6.05928 2.9442 2.82556 1.25802 -7.30262 2.82421
-644 2 6.27309 3.83898 2.57954 7.79966 17.9541 1.71249
-645 2 5.71238 2.57735 2.0082 -4.75947 -10.8151 -3.84195
-646 1 10.8984 3.29285 3.29228 5.15622 -3.79068 5.20633
-647 2 10.3299 4.01236 3.59418 -0.748764 -1.25701 -6.51467
-648 2 10.5397 2.95527 2.46424 -5.70132 0.188995 -0.608043
-ITEM: TIMESTEP
-30
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.74009 7.04233 17.938 19.1777 -3.19214 -7.49225
-2 2 7.80649 7.00854 18.1244 -14.093 -2.50808 3.42214
-3 2 8.91581 6.41795 17.2214 -5.10918 0.448792 4.2696
-4 1 18.6171 8.27942 6.83462 -12.32 14.9255 -3.46236
-5 2 0.0642234 8.14825 5.88022 8.8384 -8.96826 -1.74433
-6 2 0.471057 7.61284 7.31078 8.78566 -8.6497 2.36561
-7 1 8.41948 18.604 6.83196 -7.31709 9.89495 0.0475112
-8 2 9.31705 0.18142 6.57583 5.64527 1.22556 -0.782264
-9 2 7.87491 0.677395 6.4693 3.49499 -4.79599 0.294282
-10 1 6.58709 1.81441 11.6738 -9.76955 10.2882 13.9968
-11 2 5.91112 2.25954 12.2323 7.89399 -9.20897 -13.0604
-12 2 6.23103 0.933026 11.5157 -4.21921 -5.78552 -0.720022
-13 1 7.09426 5.71845 2.37594 5.34919 -15.1759 8.94595
-14 2 6.67772 6.26147 3.06365 -7.93287 1.62685 -13.8275
-15 2 6.91151 6.0744 1.49958 -5.30903 10.9181 0.766926
-16 1 16.2033 10.1932 16.1102 25.1038 -14.8345 -4.68499
-17 2 17.1811 10.2276 15.9712 -26.7737 6.31541 3.48142
-18 2 15.8826 11.0697 16.3304 -0.495148 7.87416 1.92317
-19 1 10.6275 14.9681 2.33481 4.63974 12.4061 -8.88569
-20 2 10.5525 14.5877 3.21874 0.475518 -3.93386 2.29786
-21 2 11.1735 15.7673 2.45016 -5.17002 -7.496 3.37274
-22 1 17.1558 8.25893 10.4932 -6.40301 -0.466841 8.61163
-23 2 16.8014 9.01233 11.0035 2.41501 -9.01393 -1.96838
-24 2 17.9838 8.5563 10.1014 3.2569 5.37409 0.738347
-25 1 14.813 15.8567 16.3841 0.422148 6.97991 -3.34819
-26 2 13.9021 16.1825 16.382 -1.86689 -1.60487 0.125842
-27 2 14.9304 15.3999 17.2268 -3.27081 -1.81494 5.72738
-28 1 12.1434 13.4089 0.461034 6.76243 -11.3039 1.90058
-29 2 12.0273 13.3364 18.1404 -4.47443 10.9984 5.76772
-30 2 11.5266 14.0334 0.870976 -2.78837 -1.53089 -3.65161
-31 1 9.27697 5.43199 4.02458 -7.91052 -7.29997 -7.2337
-32 2 8.84655 5.10212 4.83549 0.848683 4.58319 -8.36746
-33 2 8.59135 5.35221 3.31849 12.3251 4.32217 11.9863
-34 1 1.81829 4.21991 11.6429 6.07059 -17.107 12.3126
-35 2 1.72876 5.16246 11.8251 -3.56412 5.27463 0.970751
-36 2 2.25117 3.81723 12.4298 -6.51129 5.35444 -16.475
-37 1 2.00161 6.82001 8.34658 4.25884 -4.64897 6.26816
-38 2 2.3883 7.2423 9.12712 0.123274 4.2764 -6.11357
-39 2 2.06217 5.87963 8.57415 -6.89287 0.824976 -4.38383
-40 1 5.40511 4.42179 7.95561 5.36611 -11.1614 7.9457
-41 2 5.37943 3.4545 8.00651 8.07147 0.734095 -1.60012
-42 2 4.74745 4.62621 7.29567 -7.31573 12.7226 -8.35968
-43 1 3.27976 2.92717 17.5269 -2.61436 17.3567 -5.43199
-44 2 3.96706 3.40529 17.0145 -5.77518 -10.9103 1.73426
-45 2 2.73687 3.63363 17.9263 6.62302 -5.15647 1.61932
-46 1 7.46558 5.28438 6.08942 -8.18758 20.8516 25.3808
-47 2 7.86532 6.07017 6.49581 9.60667 -5.12281 -7.79846
-48 2 6.93507 4.98822 6.84771 -4.13165 -15.5457 -12.384
-49 1 9.77734 7.00329 11.9774 4.77277 1.25087 12.6605
-50 2 10.3838 6.43919 11.4894 -2.2356 -0.795019 -4.50196
-51 2 9.03042 7.20515 11.401 -0.391647 0.322053 -6.58611
-52 1 14.0794 3.58589 8.07965 12.1281 -3.68665 15.0324
-53 2 13.9224 4.24013 7.41233 -5.94016 13.6931 -8.832
-54 2 14.4997 4.05823 8.8235 -7.49262 -7.6028 -6.06268
-55 1 4.66909 17.2524 3.98463 -11.974 -6.63251 3.44703
-56 2 5.54996 17.5659 4.2137 3.76078 6.9996 -9.15965
-57 2 4.29017 17.6906 3.19701 6.52868 -0.394456 6.67531
-58 1 16.4992 16.6027 10.1206 -21.6924 9.71885 22.6747
-59 2 15.7868 16.8403 10.7484 14.9981 -6.02669 -3.77625
-60 2 16.0155 16.0666 9.49209 1.7904 -6.99745 -11.6514
-61 1 1.97502 4.88502 0.412911 -0.608987 3.87721 -1.07962
-62 2 2.72637 5.27959 0.897705 -7.05745 -2.41863 1.64934
-63 2 1.49341 5.65258 18.7073 9.30006 -4.776 -0.647009
-64 1 11.7125 13.3331 16.298 -5.19121 -16.9939 -9.12414
-65 2 11.2215 12.495 16.3147 -7.17559 5.00423 10.7559
-66 2 12.3053 13.159 15.554 3.20757 8.82206 0.62976
-67 1 10.1364 11.0457 16.9267 -8.25027 -0.64471 -2.79768
-68 2 10.5138 10.1546 16.8726 -0.811727 0.343111 1.84422
-69 2 9.16904 10.9405 16.8614 10.4447 -1.98124 -2.23602
-70 1 11.7196 17.4866 13.4532 0.688277 4.88805 11.3616
-71 2 12.4565 17.1915 12.9059 2.31052 0.20251 -3.63622
-72 2 11.8417 18.4468 13.5823 3.75325 -8.25615 -8.02045
-73 1 6.38436 9.31353 12.2227 -10.6166 9.98881 15.1897
-74 2 6.82973 8.96514 11.4526 14.2312 0.227315 -7.303
-75 2 6.92633 10.0292 12.607 -0.115112 -8.7725 -6.80594
-76 1 16.2215 12.7689 2.69197 14.2202 2.36446 -2.70282
-77 2 17.0315 13.2181 2.42332 4.27042 -4.81366 0.268886
-78 2 15.6299 13.4985 2.86911 -16.5638 6.55953 0.86202
-79 1 0.643858 12.5819 5.90471 10.4355 0.0636689 -1.96923
-80 2 0.972356 12.3928 5.01972 -0.601341 2.21783 -2.79245
-81 2 18.3387 12.6591 5.78833 -5.81166 2.35718 1.0682
-82 1 5.2154 16.4273 18.4533 5.05017 -7.28804 7.26993
-83 2 5.85096 15.759 18.1791 -0.38035 -3.88529 -12.2081
-84 2 5.53459 16.6741 0.678671 -3.42073 7.449 3.19712
-85 1 0.551654 7.64481 4.10641 16.2354 21.1246 -10.5626
-86 2 18.6183 7.98546 3.39603 3.07966 -1.83327 6.1622
-87 2 1.42708 8.08449 3.93576 -19.267 -16.5837 1.18512
-88 1 3.12227 8.91534 6.50802 24.2291 -0.585626 7.1452
-89 2 3.7382 8.63748 7.22391 -17.1573 3.17125 -13.7643
-90 2 2.22482 8.81583 6.82729 -5.68465 -1.73896 5.22193
-91 1 7.30086 10.3189 16.2323 -15.6545 -0.122126 6.34207
-92 2 6.59019 10.5178 15.6183 5.33711 0.792532 -4.64
-93 2 6.81196 10.2023 17.0683 9.00195 1.1125 -0.831229
-94 1 11.1139 1.03369 5.01342 4.3303 1.68398 -12.6705
-95 2 11.3068 1.80352 4.46111 -2.07011 7.18197 9.97137
-96 2 10.7762 0.428462 4.34613 -4.44642 -9.51924 3.00218
-97 1 4.39584 2.7383 13.2149 -0.390466 4.89753 -17.2666
-98 2 4.70663 3.24132 13.9776 -1.24631 -10.9908 10.3904
-99 2 4.24133 1.79775 13.4334 4.65854 7.0575 9.14841
-100 1 8.38523 10.0971 1.80824 -1.28714 19.1329 -0.644156
-101 2 8.30354 10.8052 2.48172 0.822207 -7.93375 -7.37013
-102 2 8.79223 9.36658 2.27287 1.71369 -9.23717 4.71722
-103 1 10.4729 1.73916 15.5717 11.6995 -6.53653 -13.4069
-104 2 11.3877 1.45477 15.4183 -5.50109 4.13915 12.9036
-105 2 10.2466 2.11684 14.7151 -9.31794 0.949785 -3.28817
-106 1 2.72932 12.8923 7.77007 2.13638 -2.03638 4.95693
-107 2 3.24355 13.6603 7.47881 -3.48119 -3.6232 -2.9431
-108 2 2.14523 12.6528 7.03806 -2.13852 4.70731 1.87174
-109 1 3.67999 11.6951 5.25129 1.06179 2.30609 -7.65488
-110 2 3.48397 10.8814 5.71277 1.07183 -5.39866 6.20843
-111 2 2.98047 11.7882 4.59744 -0.426908 3.81831 -2.62473
-112 1 6.82829 14.472 16.8976 7.24547 -11.7087 -0.510459
-113 2 7.70535 14.0752 16.845 -3.98439 5.03843 1.85271
-114 2 6.50852 14.4918 15.986 -3.30226 9.38599 0.302494
-115 1 14.1912 14.5549 3.37889 -4.65321 -1.5346 -2.40618
-116 2 13.6567 15.3531 3.27958 4.16996 -0.562804 -5.50008
-117 2 13.6356 13.9417 3.87468 5.16163 -0.564442 6.07906
-118 1 8.32326 18.1549 16.0383 38.0123 0.723105 5.33509
-119 2 8.90126 17.4596 16.3629 -14.277 -18.5473 4.85232
-120 2 9.02384 0.130446 15.7883 -15.867 17.9211 -5.43461
-121 1 4.72767 1.62379 4.93271 -17.6379 -0.985038 1.9521
-122 2 3.81401 1.95679 4.84992 11.4813 -1.52324 3.97162
-123 2 5.23321 2.13073 4.30096 3.99283 5.81443 -10.8958
-124 1 15.0185 12.7583 16.4307 33.5549 -15.7429 -8.88385
-125 2 14.6322 13.2399 17.156 -17.5625 6.9837 5.99474
-126 2 14.4538 12.6352 15.6516 -10.3238 6.55553 8.00439
-127 1 15.7718 18.4254 16.841 -12.0797 -5.1952 -2.21012
-128 2 16.3284 18.515 17.6327 0.946096 -4.9786 -5.09166
-129 2 15.4084 17.517 16.8347 11.7053 8.22526 2.07191
-130 1 1.18057 1.17309 16.5558 11.0398 2.91722 -0.500753
-131 2 1.84524 1.84688 16.7601 6.86303 -5.43895 -3.7977
-132 2 0.618264 1.22767 17.321 -11.8887 1.06625 6.89733
-133 1 18.1125 4.54155 15.913 0.560198 2.18648 6.37111
-134 2 18.4591 4.08913 15.1466 2.75843 -6.08521 -5.17788
-135 2 18.7597 4.4472 16.6204 -1.36812 0.49592 -3.69459
-136 1 12.2402 16.9779 16.1352 2.31512 -6.99762 -15.3414
-137 2 11.5952 16.4515 16.6081 -8.3163 0.999648 8.5775
-138 2 12.0081 16.8315 15.1982 2.22798 9.47321 6.13039
-139 1 15.9623 2.53119 18.0207 2.93621 -4.28086 -0.122131
-140 2 15.5695 3.22825 18.5544 -2.43998 7.63429 -5.2422
-141 2 15.6676 2.68289 17.1026 2.19807 1.36349 7.25858
-142 1 6.70368 13.8359 10.2288 1.24588 -18.109 -1.49583
-143 2 6.57782 13.5214 11.1319 -1.51171 6.96132 4.85856
-144 2 6.68827 13.0063 9.72453 -2.19505 9.55036 -5.72862
-145 1 10.1309 18.2871 2.76796 -14.3596 -6.47533 0.342864
-146 2 10.2029 0.342366 2.11266 2.51428 7.52943 -3.11917
-147 2 9.22516 17.9366 2.63576 15.7336 3.88756 2.50188
-148 1 2.99532 17.7363 6.09725 27.6457 -0.367768 9.57951
-149 2 2.17297 17.7876 5.61616 -10.9588 -3.8104 -13.5012
-150 2 3.724 17.7747 5.44639 -16.7072 2.57282 0.579206
-151 1 12.5761 16.9143 8.00615 -13.9856 15.3012 3.95273
-152 2 11.7456 16.4539 7.8426 4.73348 -10.9119 -5.17088
-153 2 12.3021 17.5765 8.66814 13.2598 -3.61726 -0.932189
-154 1 14.882 15.2803 8.24971 10.681 -0.761738 -5.80123
-155 2 14.3225 16.029 8.07669 -22.8014 8.12514 9.31404
-156 2 15.4227 15.298 7.45407 7.11517 -7.78554 -3.15381
-157 1 17.6329 18.2578 0.365715 -0.853361 22.9802 4.00517
-158 2 18.5235 17.9699 0.161776 5.93848 -16.2402 -3.481
-159 2 17.7627 0.512218 0.708086 -5.13428 -6.58263 -1.39758
-160 1 0.88251 10.4012 1.38524 10.7451 13.2218 -5.20703
-161 2 0.0659506 9.93794 1.52098 -14.8693 -14.1338 10.0664
-162 2 0.630973 11.1288 0.804044 1.28572 5.25949 -2.19783
-163 1 1.64115 12.2217 3.35193 -3.18006 -13.1055 -18.8251
-164 2 1.37082 11.5062 2.75067 2.88651 -5.3868 11.6868
-165 2 1.67765 12.9428 2.72371 4.09986 15.3051 6.03005
-166 1 0.58147 17.2398 4.87485 -10.389 -0.219728 20.623
-167 2 -0.122589 17.8866 4.86961 1.40048 11.6397 -9.93657
-168 2 0.410626 16.8027 5.7206 11.49 -10.3372 -7.14723
-169 1 1.11352 0.964392 9.43077 -4.94184 3.64088 -20.8453
-170 2 1.20387 0.588778 10.3126 -0.847456 -3.79009 5.67247
-171 2 0.226103 0.72639 9.1141 8.25621 -1.04795 9.52173
-172 1 16.7603 2.33922 13.2874 -3.33679 -13.7714 7.5216
-173 2 16.8475 2.59005 12.3669 3.49604 3.27514 -7.50745
-174 2 16.539 1.38388 13.2956 1.74648 12.4468 1.52133
-175 1 2.56382 15.8252 12.169 -1.32309 5.18512 -19.2115
-176 2 3.14843 15.408 12.7949 3.95332 -3.2625 9.96296
-177 2 3.02181 15.7534 11.31 -3.03818 -3.40517 4.91625
-178 1 16.4251 15.6276 5.98753 2.75225 -2.61515 5.58966
-179 2 17.3447 15.6415 6.33695 -10.8386 4.94036 -7.12539
-180 2 16.2312 16.4474 5.48017 12.4296 -10.8984 6.26847
-181 1 5.80144 5.06794 11.7894 5.49032 -3.99323 1.93812
-182 2 5.42192 5.63452 12.4754 -2.65214 7.25607 -4.62846
-183 2 5.38258 4.20716 11.9011 -4.64894 2.39601 -1.00669
-184 1 15.1781 4.86184 0.728524 -4.34825 6.76152 14.6306
-185 2 15.2668 4.67158 1.68153 -8.60174 -1.32446 -9.75027
-186 2 14.3367 5.34751 19.2902 10.4034 -8.61994 -3.37533
-187 1 16.3306 16.3549 2.10387 -3.60874 -8.17165 19.4202
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-468 2 16.9855 11.3827 6.68215 10.1883 -6.89581 1.62445
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-471 2 4.79647 18.4173 10.2467 -3.05137 -7.80568 1.06144
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-474 2 7.55288 18.254 1.15356 -7.65387 -5.36774 12.2151
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-476 2 1.37345 12.2779 14.0844 5.59931 4.65398 4.03533
-477 2 2.08932 13.6638 14.189 3.88592 4.92281 2.07481
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-480 2 10.0701 6.92553 13.9753 -0.129146 4.69231 -11.1498
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-488 2 18.0631 11.5965 14.4157 17.8209 -6.40715 11.0417
-489 2 18.7281 12.1498 15.6639 -2.69532 -11.5931 2.167
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-519 2 8.12011 12.397 7.99286 -24.7878 10.4099 9.23055
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-528 2 7.71073 2.97164 14.4061 4.58862 11.2949 -7.92291
-529 1 18.5773 14.6793 2.1781 -14.8885 -13.9434 -3.10254
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-536 2 3.30632 9.75091 12.8027 2.98523 12.1914 -0.768468
-537 2 3.53212 8.32042 13.3313 9.61222 -2.32206 4.81477
-538 1 3.22451 8.40753 3.67121 22.1548 25.1655 0.793749
-539 2 3.78763 9.07745 3.2153 -17.2399 -11.2925 0.757254
-540 2 3.40605 8.58793 4.60238 -4.67213 -6.04062 1.9181
-541 1 5.62069 7.18926 8.53747 6.69229 -2.05947 9.74796
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-546 2 15.1274 1.48157 1.08098 3.94771 15.4277 -5.2716
-547 1 8.29964 15.2018 0.824762 -0.280237 2.12341 -18.5848
-548 2 9.0741 15.0554 1.38374 0.657448 -4.01578 8.69554
-549 2 7.56069 14.656 1.13255 5.04945 -5.16558 7.75703
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-553 1 4.99443 13.0609 18.5093 -5.69789 -0.343563 -13.2097
-554 2 5.39232 13.2306 0.720212 5.08054 -1.92613 6.3414
-555 2 5.7137 13.1567 17.8693 -5.50653 4.49423 4.11534
-556 1 15.3782 8.49607 18.1492 -5.08872 -0.806473 3.30258
-557 2 15.7135 9.0139 17.4023 0.0404722 4.09908 2.1153
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-559 1 12.0917 3.05456 18.3485 5.25344 -19.9367 5.19329
-560 2 12.3328 2.56101 0.492796 -7.10973 11.5886 11.7441
-561 2 12.4167 2.41374 17.7115 -1.86526 8.77132 -18.5664
-562 1 13.1991 12.6728 5.17615 -0.124316 -0.0560055 4.18836
-563 2 13.6438 11.8331 5.03438 2.42254 -3.05364 -13.3032
-564 2 13.4089 12.8359 6.10375 -5.84435 4.2533 1.84347
-565 1 6.03469 7.1207 0.0631469 12.4635 -7.18562 -1.52206
-566 2 5.88549 8.01359 19.0305 -4.09863 7.65543 -4.79966
-567 2 5.21365 6.64029 0.190066 -5.29753 1.61074 5.21091
-568 1 17.6997 15.9613 14.987 30.7149 -12.4194 32.4504
-569 2 16.8862 16.4214 15.1458 -18.1669 6.52853 -13.961
-570 2 17.8877 15.7083 14.0822 -14.2113 6.66636 -19.3843
-571 1 13.1806 0.977208 16.5993 3.21446 -7.78263 -3.05852
-572 2 14.1069 0.725878 16.7441 -1.84519 3.55213 2.46319
-573 2 12.7536 0.148831 16.339 0.610986 0.436683 6.04854
-574 1 11.0624 14.5912 7.28204 -11.2181 -3.76258 -2.73638
-575 2 10.3867 13.9846 7.62705 2.11873 3.9908 3.08505
-576 2 11.9143 14.2091 7.50586 0.261112 -7.43153 0.664812
-577 1 17.506 8.58052 2.09005 -0.444247 -11.7988 -12.468
-578 2 16.6642 8.31502 2.4773 -2.50704 5.84538 6.9832
-579 2 17.563 7.99026 1.31874 6.86903 3.37396 8.78538
-580 1 12.3502 7.95652 1.98027 -3.36099 -5.49894 -2.13311
-581 2 11.9195 8.80992 1.98547 0.506131 9.65618 1.3531
-582 2 11.9377 7.50693 1.23044 6.6222 -7.49408 4.60604
-583 1 11.9327 14.6311 10.3511 -13.8226 21.3891 7.58711
-584 2 12.0851 13.8189 9.91206 10.3006 -23.5502 -10.4516
-585 2 11.0014 14.8158 10.1424 3.95037 3.15478 8.54077
-586 1 6.86541 7.01247 15.582 10.3214 -0.24422 -5.9518
-587 2 7.78025 7.06796 15.2658 -3.95377 -6.01896 -2.62563
-588 2 6.83046 7.729 16.2102 -7.67029 5.21932 8.6005
-589 1 8.00165 4.68416 13.4443 -21.8863 -22.7248 -23.0503
-590 2 7.36443 4.84116 12.7101 7.64348 -4.39085 15.7408
-591 2 8.44337 5.50298 13.5544 13.6077 24.8283 3.95349
-592 1 13.4082 12.1692 14.291 7.74384 0.583631 -6.74495
-593 2 13.3391 11.2097 14.1788 -8.03609 -0.555633 4.00216
-594 2 13.8852 12.4587 13.496 -2.17037 2.06617 1.19415
-595 1 14.784 9.43826 7.28323 -11.1269 12.8929 16.9671
-596 2 15.4951 10.0466 7.55684 1.33033 -10.8665 -8.82607
-597 2 14.017 9.71262 7.81429 7.01149 -4.68319 -9.50468
-598 1 12.6837 17.0142 3.10751 10.9269 -13.9095 9.51878
-599 2 12.9708 17.2813 3.99359 -6.48615 4.53386 -3.20168
-600 2 12.1282 17.7068 2.75827 -7.19321 10.5694 -1.73823
-601 1 1.13983 7.14905 17.429 -19.8537 -0.642492 -7.24746
-602 2 0.229092 6.89189 17.6928 9.24629 12.0374 -0.554306
-603 2 1.04788 7.63326 16.5858 1.73105 -6.23108 5.83737
-604 1 12.8283 5.10796 15.6891 -3.1105 -1.51238 -5.72518
-605 2 13.5351 4.46064 15.5231 -0.330328 2.49365 6.49287
-606 2 13.2544 5.98171 15.6287 1.13166 -7.6156 1.26811
-607 1 2.48175 3.38612 5.07416 -11.4746 -6.3359 16.597
-608 2 1.87059 3.13723 5.824 15.2627 10.0051 -19.3068
-609 2 3.07561 4.08306 5.41325 -9.83136 -1.83582 -2.79497
-610 1 8.32062 11.2204 13.4908 14.3326 -12.3724 2.23055
-611 2 8.41586 10.9603 14.3918 -15.5351 3.38632 26.9235
-612 2 9.1195 10.7822 13.1796 -2.73354 4.12568 -26.6086
-613 1 12.9112 1.40899 13.3219 3.38587 -22.7152 11.6955
-614 2 13.5257 1.21801 12.5994 -2.66679 10.6744 -3.40434
-615 2 12.4724 2.23119 13.1327 -1.22779 13.5514 -6.35015
-616 1 6.39925 13.6301 2.14388 13.7527 -0.778699 -6.56015
-617 2 5.84347 14.0897 2.78318 -1.88549 -3.79567 9.96763
-618 2 7.03431 13.0755 2.63977 -7.58465 4.89894 -0.0461429
-619 1 15.9327 6.56061 12.7538 -0.9836 2.19135 -10.6596
-620 2 16.5146 6.98287 12.103 -5.34808 0.40017 1.48081
-621 2 16.2873 6.8165 13.6112 3.99792 -3.90075 7.11277
-622 1 16.8306 0.705066 9.59578 -7.6122 -1.79623 -7.44488
-623 2 16.785 18.3903 9.75048 3.18156 2.06447 -0.865929
-624 2 16.3719 0.843651 8.74144 5.4764 0.262409 5.10626
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-626 2 5.19255 11.5559 8.64231 15.2704 -3.4985 -2.63712
-627 2 6.45331 10.8168 8.01189 -8.18375 16.1965 9.35276
-628 1 2.85137 8.68091 0.385463 -5.58051 9.89965 12.0536
-629 2 2.19225 8.31695 18.4611 -2.16592 -25.8024 -20.6889
-630 2 2.2971 9.35613 0.77772 10.4924 10.4953 14.3564
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-636 2 6.8879 16.4298 5.90744 8.86888 -7.67267 7.00242
-637 1 6.43944 13.0908 5.62507 5.5957 4.80241 6.78236
-638 2 6.68766 13.9873 5.91055 -1.86537 -6.12454 -2.89892
-639 2 6.02344 12.6885 6.39583 0.545895 -2.8305 -0.33431
-640 1 16.7919 12.5477 9.81186 8.33998 7.78307 -15.4118
-641 2 16.959 11.947 9.07064 -2.3739 -7.40637 3.16023
-642 2 17.0566 13.4004 9.43565 -5.48117 -2.43007 10.0621
-643 1 6.08508 2.94496 2.79534 5.32525 -4.78467 20.7365
-644 2 6.22401 3.88181 2.60268 1.06349 -0.160394 -8.38338
-645 2 5.80007 2.47136 2.00522 -4.08992 3.93243 -8.80646
-646 1 10.8869 3.24711 3.28239 -4.40001 1.54122 -3.81905
-647 2 10.3919 4.04182 3.50512 -0.182415 -1.04618 4.274
-648 2 10.507 2.97693 2.43998 1.37333 -6.80979 -0.861155
-ITEM: TIMESTEP
-40
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.77679 7.00681 17.9176 19.5781 -11.4355 -6.13067
-2 2 7.88289 7.04978 18.2154 -24.3238 4.20085 7.9494
-3 2 8.82569 6.20257 17.3924 1.80136 1.41546 -3.93969
-4 1 18.6608 8.28849 6.81179 -5.26854 6.47195 -37.0065
-5 2 0.259818 8.10211 5.87223 -9.20216 6.37217 14.1473
-6 2 0.533966 7.65898 7.28863 11.4703 -14.4857 21.9358
-7 1 8.44459 18.6539 6.84319 -15.0888 3.44445 3.75329
-8 2 9.31627 0.207433 6.52222 15.1831 4.47029 -4.67038
-9 2 7.87035 0.688968 6.45696 3.7806 -3.44044 1.26969
-10 1 6.57294 1.78151 11.6706 -30.0599 9.45416 18.0529
-11 2 5.79693 2.24632 12.0928 24.7239 -13.8096 -10.3139
-12 2 6.23894 0.879353 11.5248 3.88204 4.12095 -2.29502
-13 1 7.0611 5.68864 2.39703 8.93877 -14.6422 -9.86735
-14 2 6.49127 6.20844 2.93802 -15.3109 10.2002 23.1803
-15 2 6.88849 6.05122 1.53455 1.63853 6.11013 -15.8751
-16 1 16.2018 10.2111 16.0976 42.0151 -2.30245 8.02011
-17 2 17.1767 10.3828 16.1846 -31.1897 -9.90141 -8.38467
-18 2 15.8087 11.0308 16.3852 -12.3763 9.98735 1.02793
-19 1 10.6387 14.9527 2.33657 9.03987 18.5511 -2.17595
-20 2 10.545 14.5243 3.1949 1.96881 -4.62445 -0.461144
-21 2 11.2262 15.72 2.53493 -10.4825 -13.512 -5.5858
-22 1 17.1607 8.25027 10.5569 -10.4361 3.90862 15.3578
-23 2 16.8456 8.92829 11.1924 -0.168965 -8.85021 -9.39988
-24 2 17.9277 8.63713 10.1294 7.74511 3.00226 -1.55375
-25 1 14.7566 15.8542 16.4215 -9.50848 16.8449 -9.38304
-26 2 13.8265 16.1715 16.4278 14.8795 -5.02546 -3.6071
-27 2 14.9162 15.569 17.3232 -2.48975 -11.4773 7.52297
-28 1 12.1331 13.4103 0.48985 -10.556 -4.43922 -13.5861
-29 2 11.9475 13.3795 18.1761 8.0664 -0.863413 7.07636
-30 2 11.3865 13.8946 0.862316 6.65844 3.98247 10.4433
-31 1 9.29843 5.44761 4.00486 3.37284 8.34248 -28.0116
-32 2 8.80378 5.24143 4.78809 -8.97197 -9.15203 12.3932
-33 2 8.61542 5.51114 3.30134 8.62356 -3.76178 8.99247
-34 1 1.79678 4.17189 11.6321 9.86643 -30.5991 16.8051
-35 2 1.62878 5.09135 11.8205 -3.04918 18.6361 6.49963
-36 2 2.25792 3.77365 12.4221 -11.5809 11.2089 -24.12
-37 1 2.02425 6.80455 8.32417 0.209126 8.78432 0.0974623
-38 2 2.41895 7.33028 9.04952 -2.4595 -11.9319 -6.9206
-39 2 1.91003 5.89259 8.64365 4.06316 7.1017 -1.03524
-40 1 5.41039 4.42866 7.97545 15.1976 -3.31539 14.1613
-41 2 5.46063 3.46886 7.81834 -3.32316 3.28084 -1.43066
-42 2 4.8072 4.83488 7.36206 -13.6118 -1.04066 -17.9483
-43 1 3.27942 2.94296 17.507 14.649 -12.38 -13.2068
-44 2 4.01307 3.22765 16.9192 -12.2988 4.29907 8.19647
-45 2 2.92414 3.72569 17.9407 -4.7152 6.06254 1.98711
-46 1 7.44402 5.32718 6.09908 -2.23439 -3.56175 -18.7368
-47 2 8.08992 5.98284 6.3762 -3.15187 6.11466 20.9447
-48 2 6.88688 5.06352 6.84221 3.51936 -1.39652 7.32666
-49 1 9.78623 6.99393 11.9838 -8.59529 -1.09594 -12.3674
-50 2 10.3445 6.45759 11.4052 1.55365 1.23763 7.43723
-51 2 9.00985 7.18223 11.4209 7.62587 2.79809 7.26056
-52 1 14.0725 3.61727 8.08367 12.8617 -8.18347 36.7285
-53 2 14.0228 4.31343 7.45005 -3.4794 19.1063 -13.5046
-54 2 14.4179 4.02628 8.91908 -9.29791 -10.4076 -21.8094
-55 1 4.59231 17.2384 3.97449 0.493238 3.33808 0.649061
-56 2 5.51414 17.4776 4.03994 12.0557 0.622386 5.90157
-57 2 4.23063 17.8039 3.28947 -7.41249 -4.06804 -9.31956
-58 1 16.4721 16.5989 10.1846 -15.657 14.3962 29.6607
-59 2 15.672 16.8273 10.736 23.5631 -12.0212 -18.4682
-60 2 16.1719 15.9965 9.50314 -9.75188 -3.46964 -7.56259
-61 1 1.98052 4.85246 0.373619 -1.44601 4.98585 -7.77412
-62 2 2.7262 5.17853 0.894803 -2.15831 4.7879 6.78517
-63 2 1.59165 5.65237 -0.0264377 4.8265 -6.05414 -1.09652
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-594 2 13.8661 12.446 13.4834 -0.550032 -4.72607 1.54363
-595 1 14.7341 9.44221 7.2791 -5.07947 3.15833 13.2143
-596 2 15.5444 9.94699 7.52972 -16.5583 -4.09464 -2.76463
-597 2 13.9842 9.66778 7.87655 21.0159 1.38057 -11.435
-598 1 12.706 16.9897 3.14089 12.6698 -33.6085 3.29803
-599 2 12.7844 17.2146 4.05845 5.40916 5.57996 15.4808
-600 2 12.1668 17.6603 2.78193 -20.8699 29.0634 -19.4792
-601 1 1.09001 7.14262 17.4001 -13.5934 2.13623 7.48936
-602 2 0.156991 7.24832 17.6908 14.7769 -7.58529 -2.77652
-603 2 1.13731 7.55625 16.5284 -2.3111 1.37932 -0.487878
-604 1 12.8562 5.06495 15.6988 -8.68567 -0.702669 -5.76624
-605 2 13.5471 4.4122 15.5538 8.1837 -6.12965 4.55719
-606 2 13.3218 5.91347 15.6395 -0.893164 2.09785 3.54679
-607 1 2.45402 3.36746 5.11563 -15.0026 -7.91555 0.636238
-608 2 1.84292 3.24382 5.86687 4.72922 -2.7794 -8.95345
-609 2 2.91216 4.18226 5.3072 9.55717 10.9124 5.44962
-610 1 8.31869 11.1649 13.5414 -26.3953 31.2189 -67.0184
-611 2 8.3305 10.9362 14.4299 14.6498 -23.9054 54.2316
-612 2 8.96182 10.7076 12.9898 15.0794 -7.45176 14.931
-613 1 12.9219 1.43726 13.3082 8.40674 -27.4269 12.3988
-614 2 13.6356 1.33586 12.6838 7.08718 -5.3 -10.143
-615 2 12.6036 2.28403 13.0872 -17.61 33.9058 -2.44667
-616 1 6.45277 13.6094 2.15178 17.7292 -13.553 0.669437
-617 2 5.88225 13.9257 2.84987 -12.2826 9.62032 8.12495
-618 2 7.05696 13.0019 2.62135 -3.25561 7.9246 -7.28354
-619 1 15.9319 6.53462 12.7261 -1.3149 8.22476 -13.019
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-621 2 16.3662 6.74364 13.5705 0.249391 -3.37031 -2.78146
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-623 2 16.9772 18.4048 9.65541 -4.88295 -11.6626 5.05601
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-628 1 2.82334 8.71064 0.367814 57.5944 7.33247 25.2144
-629 2 2.2601 8.16366 18.5098 -36.527 -13.587 -20.7071
-630 2 2.37171 9.41868 0.829256 -17.9324 0.137834 -3.43482
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-634 1 6.75321 15.7504 6.59889 15.4627 0.902891 -8.22878
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-636 2 7.22097 16.2558 5.90647 -13.1985 0.138133 2.05084
-637 1 6.44152 13.0383 5.65846 10.3967 8.14078 0.466175
-638 2 6.75357 13.9433 5.8413 -7.70657 -8.59676 1.70002
-639 2 6.06189 12.7174 6.48437 -0.213232 -3.44089 0.434225
-640 1 16.7867 12.5398 9.78373 -0.895423 12.3409 14.8939
-641 2 16.908 11.9251 9.05274 5.68732 0.178616 -8.50939
-642 2 17.2058 13.3939 9.58039 -4.06144 -12.2084 -5.14549
-643 1 6.11722 2.93773 2.78358 1.28645 13.216 -7.71479
-644 2 6.25944 3.86133 2.4934 3.99356 -9.45804 11.966
-645 2 5.80949 2.50246 1.9813 -4.27697 -8.38821 -0.209888
-646 1 10.8697 3.19981 3.26527 3.50346 -2.80617 2.55973
-647 2 10.3917 4.00785 3.47818 -6.11785 -2.03152 -1.59068
-648 2 10.4869 2.83625 2.45753 -2.48553 0.910808 2.03729
-ITEM: TIMESTEP
-50
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80494 6.94654 17.8995 24.4982 -1.06408 -3.00226
-2 2 7.9626 7.14317 18.2754 -25.5132 0.779993 7.28642
-3 2 8.754 6.09075 17.4755 -3.81212 -4.80634 -6.17786
-4 1 18.7076 8.28828 6.77862 -17.6183 19.7289 -45.7057
-5 2 0.378325 8.05756 5.8509 -9.14495 4.02657 32.4311
-6 2 0.533056 7.77742 7.41073 20.0311 -22.8668 16.2585
-7 1 8.47587 18.7144 6.8555 -15.9357 -0.720841 9.56566
-8 2 9.33674 0.260611 6.50709 17.8925 2.772 -5.71063
-9 2 7.894 0.699709 6.41588 1.40147 0.745568 -0.352682
-10 1 6.55032 1.74908 11.6806 -30.6389 -0.0206495 8.42613
-11 2 5.72229 2.20254 12.0188 30.9536 -14.8428 -8.23206
-12 2 6.26581 0.83583 11.4478 2.55871 18.5754 3.76962
-13 1 7.01034 5.66598 2.40366 42.8029 -38.9731 -13.6875
-14 2 6.35895 6.02285 2.96016 -30.9745 25.4116 27.1882
-15 2 6.9342 6.07183 1.55014 -9.7244 15.1829 -13.9093
-16 1 16.2046 10.2277 16.1038 24.2393 -12.7483 3.49627
-17 2 17.1446 10.5017 16.2161 -25.4373 -4.23616 -6.12234
-18 2 15.647 10.9645 16.3441 -0.0961828 13.5193 2.91036
-19 1 10.6483 14.9468 2.32679 16.6528 15.7411 4.7381
-20 2 10.6274 14.3584 3.09768 -0.623134 4.2367 -1.18236
-21 2 11.2712 15.6715 2.59359 -14.1521 -13.9994 -5.33424
-22 1 17.1661 8.23718 10.6306 -11.2967 1.73071 14.301
-23 2 16.7507 8.8212 11.3018 1.93853 -3.53361 -12.158
-24 2 17.9019 8.73965 10.2686 8.0864 2.26419 -0.719652
-25 1 14.7146 15.8737 16.457 -21.3602 13.4439 -13.9077
-26 2 13.7676 16.1527 16.3582 25.6738 -5.80999 2.03747
-27 2 14.7447 15.4629 17.3289 2.78446 -2.53877 0.107495
-28 1 12.1127 13.3961 0.516068 7.29043 -9.0569 -3.36162
-29 2 11.9491 13.4845 18.198 -4.88029 1.64951 11.237
-30 2 11.4672 13.8878 1.04861 1.29785 5.2885 -8.15688
-31 1 9.32313 5.46813 3.97213 7.80738 6.41636 -30.8752
-32 2 8.77956 5.22076 4.69796 -14.0602 -7.63701 27.6376
-33 2 8.66617 5.58024 3.26537 2.47672 -2.22308 0.129141
-34 1 1.75935 4.12111 11.6197 18.1342 -37.205 15.7411
-35 2 1.54791 5.00495 11.8916 -2.97584 25.4072 4.68628
-36 2 2.32145 3.72177 12.3424 -17.0092 10.631 -21.3466
-37 1 2.03979 6.80407 8.28533 9.98525 11.4794 16.6393
-38 2 2.53906 7.28349 8.98677 -9.97253 -7.08615 -13.1486
-39 2 1.84044 5.93856 8.67612 2.99865 2.8006 -7.53122
-40 1 5.41368 4.4431 7.98609 2.04847 -7.17668 -5.4397
-41 2 5.52021 3.53426 7.6768 1.69988 -8.04832 10.7211
-42 2 4.8597 4.83563 7.32005 -13.574 8.98698 -13.1921
-43 1 3.28639 2.94557 17.481 18.7711 -22.2673 -22.0629
-44 2 3.9564 3.24513 16.8336 -6.74837 -1.29983 9.82734
-45 2 3.01936 3.73284 17.9334 -14.3576 17.7403 14.3716
-46 1 7.43065 5.38409 6.1108 -4.02947 -12.3157 -7.88053
-47 2 8.04294 5.88377 6.62432 18.8075 23.5792 8.00277
-48 2 6.91671 4.96856 6.79731 -10.3369 -11.1081 4.55684
-49 1 9.79016 6.98523 11.9902 -10.4204 5.88316 -11.2143
-50 2 10.3735 6.44493 11.4296 -8.50476 3.87141 4.17676
-51 2 9.02941 7.28204 11.4255 18.3189 -8.29917 9.01359
-52 1 14.0741 3.64931 8.08693 10.5401 -0.215179 40.0548
-53 2 14.0167 4.44403 7.56769 -3.75439 10.9765 -10.3635
-54 2 14.3054 3.9684 9.00291 -5.13065 -9.75311 -28.2231
-55 1 4.53282 17.2396 3.96388 -3.36194 -12.9595 16.5635
-56 2 5.47422 17.3897 3.95236 14.0752 8.1678 -3.62607
-57 2 4.10275 17.6636 3.22639 -0.935466 5.38311 -16.6052
-58 1 16.4462 16.5922 10.2581 -38.5234 -1.88036 17.4962
-59 2 15.5721 16.6729 10.7424 33.2408 0.640367 -11.4138
-60 2 16.1948 16.0519 9.4989 1.36351 -0.703045 -4.07641
-61 1 1.99534 4.82647 0.326236 -5.72725 6.00108 -15.6714
-62 2 2.53752 5.17962 1.03714 5.87953 4.50688 4.90779
-63 2 1.76739 5.60304 -0.220726 -2.02535 -4.08014 4.56707
-64 1 11.5531 13.2812 16.3325 -4.55485 8.80091 5.86354
-65 2 11.0534 12.4701 16.4457 -6.69668 -7.45166 4.31247
-66 2 12.0841 13.1031 15.5561 8.82157 3.01133 -6.78989
-67 1 10.1577 11.0139 16.8858 -24.3839 23.6532 0.592397
-68 2 10.5791 10.1721 16.8528 10.3809 -28.4273 -2.47871
-69 2 9.20446 10.8554 16.7431 9.15295 -0.788439 1.53623
-70 1 11.769 17.4436 13.4724 -4.31264 31.1905 -3.85112
-71 2 12.3451 17.016 12.8258 4.51875 -1.42135 -0.782751
-72 2 11.9049 18.418 13.331 2.02313 -21.8103 4.25856
-73 1 6.43699 9.33747 12.2016 -14.3685 16.3251 29.571
-74 2 6.95929 8.94901 11.512 13.8657 -1.33735 -10.2504
-75 2 6.99936 9.91985 12.7612 -5.52999 -10.4188 -15.163
-76 1 16.2506 12.8362 2.68463 10.4823 17.07 -2.68352
-77 2 17.0784 13.3466 2.55935 -9.20242 -14.0812 1.4249
-78 2 15.565 13.5285 2.65461 0.126865 -8.38924 5.57615
-79 1 0.688432 12.6159 5.91845 40.3739 4.73102 13.6953
-80 2 0.965548 12.5027 5.00914 1.60296 -4.44104 -10.7732
-81 2 18.4099 12.7183 5.90627 -44.0147 0.977299 -7.7541
-82 1 5.23962 16.4285 18.4285 2.37714 -1.84876 8.0205
-83 2 5.78786 15.7427 18.0572 3.65919 -12.8888 -12.968
-84 2 5.57695 16.4825 0.678793 -3.22986 7.92557 6.36641
-85 1 0.598604 7.70507 4.14138 -20.7786 -13.2635 7.16681
-86 2 18.6305 8.09263 3.50172 -0.345103 1.12768 -4.13337
-87 2 1.46117 7.8354 3.77399 24.2365 9.84596 -7.22116
-88 1 3.12664 8.94501 6.49467 58.7355 2.96877 -21.5552
-89 2 3.79065 8.46432 7.02112 -12.6266 6.35685 -1.15291
-90 2 2.29097 8.86083 6.88074 -41.9399 -6.12221 23.1652
-91 1 7.26988 10.3368 16.2836 11.5372 -0.463039 -18.2668
-92 2 6.61986 10.5879 15.6307 -2.48374 3.02842 -3.04887
-93 2 6.78814 10.3049 17.1036 -3.00573 -3.18181 16.2709
-94 1 11.123 0.978368 5.0094 -10.4546 8.12706 3.20432
-95 2 11.0717 1.86722 4.62246 7.34447 -2.45893 1.30193
-96 2 10.765 0.419141 4.31729 -2.84542 -7.68945 -6.73121
-97 1 4.36745 2.7997 13.2283 -2.96005 27.1446 -27.16
-98 2 4.67681 3.13482 14.0684 -0.492375 -1.19152 9.60175
-99 2 4.17697 1.87548 13.305 -2.22526 -24.419 13.8486
-100 1 8.37947 10.1962 1.80259 -4.93469 16.4683 -10.3397
-101 2 8.22749 10.8872 2.46356 1.16914 -1.49574 -1.6966
-102 2 8.71062 9.47199 2.30942 8.47484 -21.3721 12.0127
-103 1 10.3811 1.71408 15.5377 20.686 0.359172 -10.6925
-104 2 11.354 1.66546 15.4316 -15.8773 -5.06945 10.6173
-105 2 10.0964 2.02238 14.6685 -5.35844 0.742925 -2.36882
-106 1 2.68357 12.8347 7.81396 4.59418 8.51704 7.17464
-107 2 3.18489 13.5948 7.4697 -3.72618 -6.19027 -0.541735
-108 2 1.90686 12.7457 7.24856 2.42229 -2.05385 -5.50174
-109 1 3.74169 11.6981 5.12659 20.4064 16.2552 5.07347
-110 2 3.6031 10.8525 5.51837 -2.34348 -17.0347 14.1119
-111 2 3.05756 11.7956 4.48632 -17.1397 4.43934 -14.0111
-112 1 6.78306 14.4202 16.945 8.30127 18.455 -2.7408
-113 2 7.70256 14.7228 17.0235 -7.00262 -4.27134 -0.857039
-114 2 6.4289 14.8468 16.1479 2.30915 -9.19793 -2.69046
-115 1 14.2185 14.5268 3.31588 -23.2154 9.18115 10.9982
-116 2 13.6682 15.2954 3.06852 12.5657 -5.26706 1.63848
-117 2 13.7604 14.1667 4.10581 9.83524 -2.33371 -14.8176
-118 1 8.44676 18.1227 16.0393 7.73472 16.3177 -1.68025
-119 2 9.01165 17.3799 16.1525 3.2644 -34.6246 10.2309
-120 2 9.11477 0.14931 15.8801 -4.9724 20.6673 -2.43491
-121 1 4.70679 1.64341 4.91058 -17.3364 -32.3489 41.2122
-122 2 3.86106 2.04855 5.10849 -6.14561 5.35271 -2.51022
-123 2 5.03045 2.1011 4.1778 23.045 28.1017 -39.82
-124 1 14.9769 12.6712 16.4491 28.5182 -25.5733 -37.1858
-125 2 14.5585 13.1664 17.1249 -24.0861 16.0366 17.7329
-126 2 14.4092 12.4828 15.6576 3.30334 14.0855 25.2157
-127 1 15.7195 18.4537 16.8862 -41.4911 -4.79998 -47.5194
-128 2 16.474 18.4695 17.416 41.6971 -5.3201 37.0536
-129 2 15.5173 17.5216 16.6763 -0.165283 4.31671 10.9236
-130 1 1.26675 1.20722 16.5821 1.91531 -3.73727 -7.96899
-131 2 2.06576 1.68562 16.7995 9.77153 8.32265 -0.296149
-132 2 0.695796 1.45596 17.2985 -12.9769 2.74169 12.7471
-133 1 18.1595 4.46894 15.9392 -8.68238 9.49864 15.6389
-134 2 18.21 4.01948 15.1094 2.12602 -9.4702 -15.5502
-135 2 0.321646 4.30297 16.4236 6.52219 -0.344151 0.382064
-136 1 12.2433 16.9631 16.1365 30.1535 25.9085 -42.0202
-137 2 11.4764 16.7912 16.6244 -43.4812 -17.6238 21.6018
-138 2 11.9609 17.1491 15.2014 5.35486 -10.4534 20.1012
-139 1 16.0404 2.55502 18.1172 12.6912 -10.4842 9.42679
-140 2 15.6589 3.39683 18.3503 -6.59057 14.1496 4.33812
-141 2 15.9441 2.46009 17.1755 -7.16214 2.08136 -15.1428
-142 1 6.70635 13.8458 10.192 -16.5385 -19.5662 -16.6234
-143 2 6.46743 13.4829 11.0519 3.62966 4.37567 6.36784
-144 2 6.41781 13.1513 9.56037 11.5929 10.5707 5.5488
-145 1 10.1419 18.3987 2.73425 -19.4638 -25.4286 12.0097
-146 2 10.2073 0.494584 2.15475 6.00155 18.7458 -18.7245
-147 2 9.2799 18.0069 2.48337 13.6051 6.39322 6.25061
-148 1 3.04438 17.7185 6.11283 5.61436 7.93422 -10.0091
-149 2 2.18521 17.5434 5.71014 -2.22655 1.93918 -4.29169
-150 2 3.60431 18.0006 5.35738 -6.06642 -9.44159 14.8188
-151 1 12.59 16.8727 7.99688 3.41749 0.26688 0.968442
-152 2 11.9163 16.1959 7.96054 -9.29683 -10.0995 -8.1817
-153 2 12.3648 17.371 8.78825 5.01363 9.11979 0.25951
-154 1 14.8925 15.2941 8.21002 11.8118 0.190541 -21.4145
-155 2 14.0466 15.7377 8.15471 -7.99071 7.70949 7.81769
-156 2 15.2804 15.4945 7.32486 -0.0803457 -7.85257 22.8773
-157 1 17.7158 18.2428 0.330134 42.1686 22.2301 9.80157
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-159 2 18.0296 0.514827 0.540707 -19.3386 -19.3229 -5.27308
-160 1 0.848087 10.4587 1.36302 27.1846 51.9138 -28.6855
-161 2 0.125428 9.973 1.66463 -44.0007 -34.6793 17.9508
-162 2 0.450253 11.2027 0.827225 17.544 -22.8417 14.6566
-163 1 1.73752 12.2317 3.35921 -10.6222 -3.23772 -40.3174
-164 2 1.50468 11.5771 2.65039 3.80547 3.73659 24.0112
-165 2 1.78112 13.0447 2.82871 4.93945 -0.670418 11.0651
-166 1 0.61763 17.2312 4.89977 -31.3278 9.09129 49.7394
-167 2 18.753 18.067 4.93438 12.2337 -8.61092 -13.4292
-168 2 0.309388 16.8063 5.75223 19.8395 0.744545 -34.548
-169 1 1.12081 0.925337 9.40389 -12.5044 -10.6635 0.652446
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-171 2 0.253358 0.524348 9.17819 18.5788 9.22491 5.8567
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-173 2 16.9587 2.56306 12.4093 5.05193 8.99127 -27.3142
-174 2 16.5121 1.41005 13.3069 2.86591 9.33714 2.00751
-175 1 2.6752 15.8404 12.084 -17.9655 13.8891 -13.7444
-176 2 3.1007 15.4046 12.7977 10.8605 -10.5552 20.9848
-177 2 3.18035 15.6022 11.2985 0.61387 1.79975 -2.62876
-178 1 16.4324 15.6688 6.07894 -11.0906 -29.1832 8.11987
-179 2 17.3135 15.6699 6.4691 2.82688 3.86386 -3.5648
-180 2 16.3493 16.3586 5.42897 4.86465 16.2346 -9.8305
-181 1 5.78229 5.11191 11.8099 -13.8406 10.2937 3.29755
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-183 2 5.17337 4.36282 11.7377 2.58239 3.92087 3.15374
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-185 2 14.9842 4.50309 1.65022 -3.17819 -5.74322 26.2661
-186 2 14.3662 5.39647 0.571272 5.91156 -4.56503 2.45287
-187 1 16.3343 16.3902 2.05204 -8.53913 3.9795 31.3204
-188 2 16.0972 16.7844 2.93864 3.99019 -13.2916 -26.145
-189 2 16.6713 17.1379 1.5654 4.18336 9.27065 -12.2854
-190 1 0.251768 4.84384 3.8243 -5.07672 -49.1083 -0.618349
-191 2 0.303365 5.75864 3.98841 7.12191 44.1717 7.46524
-192 2 0.849427 4.39339 4.43966 -1.76195 8.48948 -7.42491
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-194 2 2.86359 14.8338 16.0871 -5.01806 -10.0022 10.5852
-195 2 2.57214 15.9549 15.1104 2.70735 -9.48442 0.706884
-196 1 1.14871 14.6442 9.53518 -42.8529 -19.211 3.24989
-197 2 2.06628 14.849 9.52706 28.3433 -3.949 4.37311
-198 2 1.01023 13.7361 9.90627 12.772 19.4662 -8.86837
-199 1 13.5229 16.5669 11.532 20.3549 -23.4698 16.7524
-200 2 13.3606 17.2446 10.8944 -12.6142 15.9017 -14.8664
-201 2 13.2357 15.729 11.1267 -5.06335 10.0173 1.96475
-202 1 4.64907 1.44855 0.782556 14.1843 16.2277 -15.4645
-203 2 4.13811 2.00007 0.175187 -1.198 1.13782 0.731863
-204 2 4.05002 0.760268 1.05534 -6.36237 -9.04178 10.9284
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-474 2 7.18999 18.106 1.13139 15.7932 -7.79309 14.6318
-475 1 1.92845 12.8983 13.5911 -4.1829 -6.61346 -8.43532
-476 2 1.49445 12.3761 14.2737 -4.42561 -3.96966 1.7572
-477 2 2.30088 13.6477 14.0465 3.83448 15.9215 12.3791
-478 1 9.57624 6.80131 14.8487 2.82943 -31.3701 -0.177857
-479 2 9.74438 5.86263 15.1368 -4.04832 25.5486 -0.431769
-480 2 9.80341 6.81631 13.907 0.113844 6.0265 -0.426062
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-483 2 15.1479 4.98349 11.4601 -8.5537 -3.88808 -14.9921
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-504 2 12.791 0.759276 10.3145 17.2573 22.9944 3.87451
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-510 2 1.10446 2.13014 7.5549 -9.15748 13.0523 1.42789
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-519 2 8.20686 12.4452 7.97952 -55.5673 6.80073 1.54221
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-524 2 4.13303 15.3467 8.91064 -4.64689 1.73023 -5.13685
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-528 2 7.50104 3.06853 14.3169 9.18921 6.42869 -7.97623
-529 1 18.506 14.6308 2.17255 -30.1365 -0.614545 -1.61255
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-533 2 9.86165 2.06107 12.2382 3.86591 -12.7401 -14.4562
-534 2 9.16654 3.26167 12.8314 9.11555 0.77907 4.27596
-535 1 2.93178 8.92582 13.081 1.70152 2.66119 1.53014
-536 2 3.14805 9.86555 12.9479 4.31652 -6.20308 -1.56758
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-538 1 3.2497 8.49808 3.73135 7.7637 26.6897 -66.399
-539 2 3.59457 9.35475 3.3251 -8.07179 -35.8245 7.88572
-540 2 3.32757 8.66083 4.63283 0.688531 4.50937 55.9505
-541 1 5.66796 7.21231 8.59238 -0.641232 -8.3741 -2.33168
-542 2 5.55885 6.25431 8.52804 10.6614 2.37054 -1.78385
-543 2 4.98671 7.4468 9.22816 0.961703 9.61661 1.51464
-544 1 14.8738 1.42122 1.93778 -12.939 -8.09002 14.9013
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-546 2 15.3961 1.64306 1.16722 2.80937 13.5796 -4.98575
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-548 2 9.15191 15.1483 1.39458 4.79594 -7.97678 6.77178
-549 2 7.72939 14.5584 1.13871 1.01453 -0.106788 3.48853
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-551 2 14.9704 0.811359 6.72127 -20.082 -15.4085 -14.9718
-552 2 15.0111 2.04928 7.59859 -2.39038 6.78983 -5.63995
-553 1 5.04086 13.0229 18.4653 -16.526 -4.40388 -18.1368
-554 2 5.51186 13.0765 0.64315 8.46246 3.02378 17.117
-555 2 5.66208 13.3388 17.7987 -1.33855 -1.44241 4.73678
-556 1 15.3891 8.54048 18.1286 -6.10206 -9.0298 20.9903
-557 2 15.6702 9.06907 17.396 9.32842 15.5064 -17.6225
-558 2 15.3407 9.15597 0.239346 -3.25407 -2.5962 -5.00154
-559 1 12.0788 3.07289 18.3192 12.549 -10.6185 1.49283
-560 2 12.5729 2.60825 0.359083 -9.10594 9.02489 11.6275
-561 2 12.4194 2.60778 17.5512 -7.87867 2.96301 -9.52933
-562 1 13.1665 12.6793 5.14706 7.93439 -3.9476 12.1924
-563 2 13.7696 11.9755 4.86963 -4.91093 -2.83846 -5.3825
-564 2 13.2489 12.6724 6.11347 -1.2685 5.53825 -1.32442
-565 1 6.04116 7.20215 0.12064 7.04453 6.18255 -12.3628
-566 2 5.83851 8.12748 -0.154348 1.72696 -16.7644 14.2262
-567 2 5.20617 6.73813 0.252386 -0.898724 4.83199 2.26117
-568 1 17.6547 15.8889 14.9543 35.0528 -4.14946 21.8068
-569 2 16.7907 16.2722 15.0644 -14.9966 1.76464 -15.1201
-570 2 17.9353 15.7106 14.0428 -17.4402 7.26196 -6.43436
-571 1 13.1733 0.917277 16.6395 -12.3557 8.76343 2.76166
-572 2 14.0527 0.785776 16.9891 12.1183 -2.33791 -0.0845054
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-574 1 10.9713 14.5555 7.36537 -14.2255 -14.9035 9.86762
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-576 2 11.716 13.9517 7.54396 -5.74804 5.50666 -0.0050929
-577 1 17.5337 8.50243 2.08938 -5.40396 -31.7286 -5.54565
-578 2 16.6651 8.377 2.51924 11.1588 5.07358 -2.60802
-579 2 17.6234 7.66639 1.54889 -0.0314299 30.6214 9.39113
-580 1 12.3599 7.90174 1.98937 3.23567 -16.3128 -6.49447
-581 2 11.7961 8.65526 1.85661 -2.62113 17.411 2.96359
-582 2 12.056 7.28247 1.30894 3.22552 -0.339632 3.88847
-583 1 11.9987 14.6627 10.3756 12.942 21.9862 15.1728
-584 2 12.1481 13.8459 9.95801 9.02096 -31.6093 -18.7525
-585 2 11.0572 14.7574 10.3761 -24.4084 6.55121 -1.49817
-586 1 6.83545 6.97591 15.5496 -11.1581 -18.4558 -7.96595
-587 2 7.75433 6.91064 15.3306 20.697 -3.79434 -9.10488
-588 2 6.829 7.75126 16.0755 -7.29309 23.7102 19.2635
-589 1 8.01446 4.61093 13.3684 -42.1501 -10.3174 -21.1074
-590 2 7.18404 4.82769 12.8493 26.4504 -9.34552 12.0218
-591 2 8.34807 5.45326 13.6307 9.05324 16.4922 6.04122
-592 1 13.4266 12.1814 14.3212 -6.42777 -0.785601 -11.9683
-593 2 13.0158 11.3184 14.1828 2.17743 -6.12306 4.21948
-594 2 13.8675 12.3621 13.4761 -0.124998 4.48227 1.48561
-595 1 14.6825 9.43166 7.27492 9.85972 28.3832 27.9741
-596 2 15.5174 9.92891 7.46534 -14.0141 -13.1604 -8.13985
-597 2 14.0576 9.79435 7.94424 7.51867 -12.8522 -19.303
-598 1 12.7091 16.9592 3.18265 16.188 -54.3303 -7.24671
-599 2 12.7269 17.2341 4.07879 2.36138 14.6014 27.6129
-600 2 12.279 17.6213 2.6979 -21.2589 39.1636 -23.5451
-601 1 1.03636 7.13727 17.3765 4.75158 -4.20474 15.7377
-602 2 0.172257 7.41544 17.719 4.25282 -10.0113 -2.57097
-603 2 1.1139 7.5113 16.5007 -3.03142 8.85376 -8.54904
-604 1 12.882 5.00728 15.6915 -13.3168 2.35737 2.40623
-605 2 13.5933 4.38686 15.8029 14.6532 -13.0711 -0.480408
-606 2 13.3236 5.8608 15.7721 -0.35756 9.80313 -2.71263
-607 1 2.42233 3.36085 5.14652 -1.4819 -20.4954 -28.2661
-608 2 1.78479 3.2289 5.83557 -10.283 -5.3637 15.3955
-609 2 2.79623 4.21009 5.29825 15.429 26.5106 10.9541
-610 1 8.29403 11.1124 13.578 -10.7346 17.3121 -71.8204
-611 2 8.44225 10.8317 14.4188 2.94407 -17.9634 86.1576
-612 2 9.02074 10.6663 13.1421 6.44484 1.50589 -14.4967
-613 1 12.9406 1.47026 13.2897 0.354478 -37.8914 22.4103
-614 2 13.6523 1.40022 12.6671 11.2026 2.70228 -18.849
-615 2 12.6313 2.34545 13.2159 -11.96 35.388 -6.53093
-616 1 6.51021 13.5896 2.17003 14.8824 -7.80817 -21.2989
-617 2 5.87965 13.8406 2.83705 -10.6705 6.78718 16.3658
-618 2 7.14425 12.9838 2.58896 -6.69863 7.51381 1.45504
-619 1 15.9112 6.50963 12.6885 16.1371 8.47906 -9.98075
-620 2 16.4229 7.02402 12.0187 -10.4906 -13.771 14.0264
-621 2 16.4535 6.54884 13.5054 -11.4677 1.21509 -6.34034
-622 1 16.8027 0.705691 9.58115 1.1294 19.8318 -8.72086
-623 2 16.927 18.412 9.70296 -4.50862 -18.5326 4.35013
-624 2 16.4766 0.834017 8.66778 -1.09927 -3.21438 5.98018
-625 1 6.10776 11.6244 8.30817 -7.08025 31.3016 10.3571
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-627 2 6.50869 10.8152 8.04097 10.2317 -24.1838 -9.43106
-628 1 2.82434 8.71866 0.367104 27.0695 8.27339 20.5452
-629 2 2.22535 8.20379 18.5266 -22.1964 -28.7808 -30.261
-630 2 2.24775 9.38106 0.731441 -2.19807 14.7641 10.188
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-636 2 7.26738 16.2069 5.90636 -4.84487 7.71134 8.89334
-637 1 6.4599 12.9833 5.69613 7.9309 12.6721 2.99822
-638 2 6.6611 13.9194 5.88765 -3.42976 -10.7335 1.27405
-639 2 6.10779 12.6203 6.51977 -0.735551 -2.83601 -1.42622
-640 1 16.7784 12.5316 9.7686 6.64513 16.9355 2.79564
-641 2 16.9553 11.9755 9.0112 -1.14761 -14.6768 -5.4217
-642 2 17.3143 13.3158 9.58219 -8.26404 -2.19889 6.01862
-643 1 6.14902 2.92407 2.76687 9.25618 8.55881 7.16487
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-645 2 5.73381 2.47389 2.01355 1.00911 7.28801 -3.60537
-646 1 10.8507 3.14979 3.2526 -8.20022 -5.11042 -1.435
-647 2 10.2526 3.87795 3.44424 2.28516 4.24005 3.08111
-648 2 10.4324 2.67577 2.52169 3.50832 1.84172 1.62718
-ITEM: TIMESTEP
-60
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.82699 6.8727 17.8888 7.11742 1.34647 0.262135
-2 2 7.99 7.13914 18.2565 -12.0864 4.19935 8.4109
-3 2 8.62901 6.07007 17.4227 -0.244169 -11.025 -10.1388
-4 1 18.7394 8.29949 6.7561 2.34576 -2.93089 -42.9257
-5 2 0.440553 7.9626 5.87052 -19.1153 18.5732 27.9896
-6 2 0.571955 7.78688 7.39134 9.59653 -12.4008 18.4821
-7 1 8.51178 18.783 6.87295 -6.05415 -5.58023 12.25
-8 2 9.39304 0.279078 6.53812 12.1519 1.3365 -4.9205
-9 2 7.9628 0.741428 6.37316 -1.87647 6.654 -3.74148
-10 1 6.53357 1.7197 11.6944 -32.7429 -8.61455 3.24653
-11 2 5.73579 2.18358 12.0739 27.4882 -10.0969 -10.5409
-12 2 6.18445 0.855878 11.3477 8.95005 26.2974 10.8481
-13 1 6.96535 5.62987 2.3961 35.6431 -32.0928 -15.0783
-14 2 6.38293 5.93218 3.05619 -24.6612 16.4463 30.6134
-15 2 6.84916 6.21974 1.66578 -5.97717 13.8881 -18.7681
-16 1 16.1974 10.2298 16.1222 0.837184 6.4903 1.28091
-17 2 17.0743 10.6189 16.0747 2.49014 -9.13099 -5.48379
-18 2 15.6463 11.0038 16.2733 -2.87215 -2.05097 1.79245
-19 1 10.6702 14.9469 2.31164 21.9083 12.0632 13.3283
-20 2 10.6818 14.2862 3.02723 -4.43621 6.7471 -1.73288
-21 2 11.263 15.6645 2.64965 -13.2726 -10.9824 -6.65814
-22 1 17.1701 8.22403 10.7142 -10.4028 1.03109 3.96163
-23 2 16.5672 8.79102 11.2349 7.05768 -1.94337 -2.70487
-24 2 17.9333 8.77716 10.499 4.44622 1.4788 -2.07857
-25 1 14.6797 15.9035 16.4693 -22.461 3.39408 -16.7947
-26 2 13.7484 16.2021 16.2951 24.3498 -9.2952 11.1
-27 2 14.6463 15.3225 17.2482 2.4047 10.3841 -3.14234
-28 1 12.1037 13.3669 0.54665 -3.27844 11.868 -6.89748
-29 2 11.8248 13.5865 18.2899 5.63772 -9.83511 -2.25753
-30 2 11.6388 14.0254 1.08354 0.310925 -7.08728 5.11983
-31 1 9.3344 5.48343 3.92748 33.8763 5.32583 -18.4372
-32 2 8.84687 5.22044 4.68611 -23.4915 -4.94858 24.7343
-33 2 8.7079 5.56619 3.20676 -14.265 -0.820383 -3.61874
-34 1 1.71101 4.06482 11.6122 14.6912 -29.1046 6.03323
-35 2 1.58258 4.96723 11.8918 -1.25551 20.6962 3.43651
-36 2 2.34968 3.65386 12.2459 -15.6865 7.58906 -11.285
-37 1 2.0576 6.82445 8.24528 12.7796 11.6573 13.2587
-38 2 2.61911 7.2356 8.94539 -14.081 -6.70064 -12.0447
-39 2 1.89349 5.9205 8.55263 1.83531 2.80349 -1.77694
-40 1 5.39864 4.45401 7.95786 1.68333 5.33174 7.59028
-41 2 5.55249 3.50745 7.87389 -3.64833 -7.88894 -5.24716
-42 2 4.83854 4.74959 7.2381 -8.525 -1.92619 -10.156
-43 1 3.30216 2.93412 17.4505 12.3495 -29.8256 -18.8762
-44 2 3.92727 3.3713 16.8479 -0.637689 -1.64749 6.41076
-45 2 2.89532 3.6118 17.959 -11.8167 26.1488 16.8317
-46 1 7.4312 5.4352 6.15055 3.3909 -0.433751 -53.1737
-47 2 7.92374 5.97877 6.73644 15.9967 14.3411 25.9486
-48 2 6.95714 4.77392 6.61797 -10.969 -14.5624 25.0012
-49 1 9.79304 6.98632 12.0044 -11.2776 3.50532 -30.3595
-50 2 10.3262 6.37648 11.4616 -6.26095 5.52929 9.55968
-51 2 9.10346 7.3395 11.3719 14.604 -9.64535 21.0978
-52 1 14.0819 3.68689 8.0984 5.37498 8.43639 24.1843
-53 2 13.9041 4.52495 7.65095 -1.63712 -2.30615 -0.914734
-54 2 14.2511 3.92795 9.04472 -1.39906 -3.736 -24.3353
-55 1 4.49163 17.2405 3.95076 10.4122 -13.5126 12.545
-56 2 5.41424 17.4498 3.85674 17.5711 4.37719 2.71306
-57 2 4.10795 17.4238 3.10711 -15.6864 12.0721 -17.6618
-58 1 16.4063 16.5742 10.3304 -30.4876 -1.09383 10.2792
-59 2 15.5552 16.587 10.8552 23.7267 -0.690427 -17.666
-60 2 16.1781 16.1401 9.48726 -2.06021 -0.342568 9.10707
-61 1 2.01216 4.81629 0.267482 -15.744 -7.33716 -25.0709
-62 2 2.32092 5.21812 1.07081 12.8803 9.20197 12.7852
-63 2 1.84588 5.54667 -0.35429 -3.07657 2.24499 6.46529
-64 1 11.4525 13.2643 16.3577 0.360612 25.402 13.2121
-65 2 11.0472 12.4174 16.5451 -7.76012 -9.6277 -2.94397
-66 2 11.9986 13.1376 15.5855 6.89063 -5.57893 -10.2697
-67 1 10.1527 10.9848 16.8633 -20.103 19.6526 2.73515
-68 2 10.5885 10.1542 16.8545 15.6291 -29.738 -2.50548
-69 2 9.22545 10.7635 16.7018 -0.592014 4.00252 0.856412
-70 1 11.7907 17.4531 13.47 6.77179 16.9038 -5.30963
-71 2 12.2429 16.8403 12.875 5.23267 3.61287 1.34276
-72 2 12.1771 18.3441 13.2664 -10.6628 -13.9509 7.62196
-73 1 6.44648 9.35189 12.2088 11.1766 16.4313 12.1054
-74 2 7.06476 9.1188 11.5034 -9.94127 -5.08631 1.40965
-75 2 6.99588 9.90362 12.7958 -7.62877 -4.94562 -4.27954
-76 1 16.2706 12.8594 2.68209 -1.75731 9.60563 4.91889
-77 2 17.1141 13.3556 2.57766 -16.4869 -7.21292 0.814827
-78 2 15.5397 13.5204 2.75856 19.4288 -8.85346 -2.79343
-79 1 0.706006 12.6575 5.91598 14.3848 1.31093 7.35726
-80 2 1.05127 12.3982 5.06653 10.4666 0.953953 -14.2919
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-612 2 9.08207 10.7919 13.1709 13.5323 -11.5041 2.55762
-613 1 12.9711 1.50053 13.2758 -7.16838 -21.0368 21.1096
-614 2 13.525 1.50324 12.5105 16.6349 2.94139 -20.1138
-615 2 12.6114 2.3778 13.3258 -6.20414 13.0805 -2.33086
-616 1 6.55993 13.5741 2.17335 4.5265 3.63418 -23.4358
-617 2 5.93511 13.8533 2.83279 -12.7543 7.85744 13.7798
-618 2 7.20659 13.0527 2.65116 1.25385 -4.10852 0.808212
-619 1 15.8831 6.47501 12.6409 22.0814 4.72601 -0.603906
-620 2 16.4738 6.98335 12.028 -14.2245 -11.2946 14.6347
-621 2 16.3705 6.43226 13.5009 -10.5632 5.96191 -15.5708
-622 1 16.8031 0.705923 9.56407 -2.28595 11.5891 -8.26827
-623 2 16.6552 18.4511 9.84906 2.3526 -17.7501 5.98934
-624 2 16.3731 0.773302 8.69375 1.62838 3.03603 0.698224
-625 1 6.10625 11.6157 8.28914 -3.08711 55.9701 7.34602
-626 2 5.36711 11.2964 8.79127 -16.3164 -7.54559 6.80515
-627 2 6.5283 10.8686 7.94164 19.8706 -42.6353 -12.8098
-628 1 2.81358 8.70539 0.376179 36.8039 -5.08598 16.3747
-629 2 2.33554 8.23944 18.3571 -22.6922 -9.90678 -17.9478
-630 2 2.28148 9.42572 0.700092 -14.5476 7.98537 3.82577
-631 1 10.114 10.4289 6.56839 -5.48816 -6.21666 7.2072
-632 2 10.5648 9.70982 7.03635 1.99723 -0.0329781 -1.13968
-633 2 10.3487 10.347 5.64237 7.8387 0.67993 -6.97128
-634 1 6.81211 15.7679 6.65103 -0.348958 5.58939 -1.23617
-635 2 7.12762 16.1335 7.48534 -0.336507 -3.46393 3.99871
-636 2 7.12562 16.4168 5.9986 -1.75978 -6.48118 -4.29666
-637 1 6.49059 12.9347 5.74014 0.722488 11.3509 6.39713
-638 2 6.52544 13.8593 6.05125 4.61742 -7.45139 -3.43251
-639 2 6.13117 12.4341 6.48422 -0.637044 1.07223 -0.836688
-640 1 16.7722 12.5296 9.75372 -10.3378 8.80589 22.9139
-641 2 16.9709 11.8837 9.07779 5.41942 -3.21474 -11.15
-642 2 17.3199 13.309 9.62307 0.866334 -2.28521 -6.10033
-643 1 6.18734 2.89369 2.76381 6.70118 21.5641 -20.0406
-644 2 6.53969 3.77128 2.46465 -8.05809 -16.0544 14.4298
-645 2 5.6766 2.59589 1.99155 1.09601 -8.68373 7.94101
-646 1 10.8178 3.09588 3.24672 1.33393 -8.05069 0.148042
-647 2 10.2056 3.80475 3.46561 0.323029 3.07521 -1.63087
-648 2 10.3998 2.55919 2.55618 -0.935454 8.00813 2.52947
-ITEM: TIMESTEP
-70
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.83052 6.78564 17.8747 4.81039 14.7119 7.93216
-2 2 8.02044 7.08583 18.306 -2.95347 -6.04078 -1.17349
-3 2 8.57794 6.09723 17.2713 -4.49598 -11.7014 -7.63976
-4 1 0.124161 8.31212 6.74558 -2.09679 -1.27724 -21.4903
-5 2 0.320991 8.02726 5.80661 -3.30063 7.0305 29.7013
-6 2 0.593986 7.72695 7.35611 1.84479 -1.64007 -4.64643
-7 1 8.55341 0.214487 6.89794 4.20955 -4.60902 11.3327
-8 2 9.45965 0.255338 6.58274 3.95615 -0.229119 -0.443755
-9 2 8.09377 0.850204 6.35793 -6.3823 8.35705 -5.64785
-10 1 6.52177 1.69631 11.7106 -29.0447 -4.52087 -3.66773
-11 2 5.85029 2.25877 12.1616 13.2184 -10.2105 -7.98022
-12 2 6.00884 0.936302 11.3174 15.6542 21.0994 14.986
-13 1 6.92822 5.5902 2.37948 23.4336 -17.8876 -5.1013
-14 2 6.5261 5.8779 3.18071 -18.514 8.45901 19.042
-15 2 6.74676 6.28055 1.75003 -1.36947 6.04298 -15.8103
-16 1 16.1916 10.2374 16.1412 -24.0328 -6.0953 4.14694
-17 2 17.0138 10.497 15.7581 19.6671 8.99174 -7.62884
-18 2 15.6617 11.0456 16.2513 11.6446 -5.87426 0.419849
-19 1 10.7179 14.9528 2.30402 9.26606 5.76352 20.4147
-20 2 10.604 14.349 3.06349 2.85769 5.88214 -5.84145
-21 2 11.1755 15.7297 2.69585 -5.79349 -8.7688 -7.8832
-22 1 17.1683 8.21322 10.7989 1.82063 -1.23871 -1.95171
-23 2 16.5117 8.80699 11.1832 -0.385781 3.51193 7.00123
-24 2 17.9642 8.75858 10.6912 0.976865 0.382705 -5.65698
-25 1 14.6466 15.9322 16.4418 -21.6809 -6.01765 9.50279
-26 2 13.7097 16.2329 16.4085 18.6708 -4.64396 -3.84163
-27 2 14.6751 15.3815 17.2568 4.92661 10.5457 -14.6576
-28 1 12.1005 13.348 0.567693 14.0677 -11.0124 3.49805
-29 2 11.7977 13.4785 18.3054 -3.25303 6.53047 -2.60123
-30 2 11.7369 14.0166 1.16546 -7.92056 -0.136763 -7.41856
-31 1 9.34615 5.48792 3.88275 21.7787 0.248377 2.40385
-32 2 8.84331 5.37966 4.67443 -9.14 -4.08483 27.4632
-33 2 8.65688 5.52523 3.23949 -14.702 1.76912 -26.3373
-34 1 1.6606 4.00652 11.6035 4.04251 -10.384 -6.17332
-35 2 1.67583 4.94617 11.8049 -2.44143 11.0832 5.72027
-36 2 2.2695 3.55993 12.2146 -3.92557 1.72629 -0.38872
-37 1 2.08139 6.85853 8.20375 5.25116 9.81515 7.60897
-38 2 2.56831 7.24635 8.96213 -7.90159 -5.93168 -10.5698
-39 2 2.00199 5.91426 8.39105 -0.650687 0.0621593 5.33933
-40 1 5.36768 4.45674 7.91405 -3.32795 5.87339 3.17518
-41 2 5.46396 3.51228 8.0104 5.66802 -14.4695 -1.12836
-42 2 4.78412 4.56623 7.16078 -4.98903 9.02084 -4.56071
-43 1 3.31193 2.91026 17.4243 5.25503 -22.5991 -0.535021
-44 2 3.97925 3.43469 16.9765 8.2555 0.833912 -8.18173
-45 2 2.82292 3.51814 17.9594 -9.74498 21.4045 11.9966
-46 1 7.44628 5.47686 6.16962 4.83779 4.18627 -38.8589
-47 2 7.80337 6.02378 6.84422 19.7966 19.2933 17.1246
-48 2 7.08839 4.74785 6.63594 -15.5951 -22.4752 14.0992
-49 1 9.79841 6.99298 12.0115 -14.4173 0.175621 -19.7413
-50 2 10.2338 6.25953 11.5352 -7.27244 10.6531 4.67439
-51 2 9.07403 7.33711 11.4082 20.5779 -11.7539 16.8314
-52 1 14.0932 3.73018 8.11294 -2.35225 21.206 2.79521
-53 2 13.7164 4.53948 7.70027 6.06412 -15.1972 7.35067
-54 2 14.2932 3.96864 9.04107 -1.96145 -2.4542 -11.4015
-55 1 4.4865 17.2305 3.91995 2.87421 -17.2964 21.8602
-56 2 5.37817 17.5632 3.85852 13.1015 6.2627 -4.15101
-57 2 4.01126 17.4425 3.12603 -6.70645 13.3364 -16.7923
-58 1 16.3503 16.556 10.4027 -28.8153 -10.9362 -6.11544
-59 2 15.5262 16.5238 10.94 14.5825 4.08322 -8.19499
-60 2 16.0782 16.1167 9.56389 6.69544 5.4961 14.7824
-61 1 2.00781 4.81695 0.19428 -16.7794 -3.94444 -13.379
-62 2 2.36068 5.21925 0.976813 15.1603 4.4174 16.1734
-63 2 1.77343 5.5764 18.2905 0.379182 1.41768 -5.2961
-64 1 11.3582 13.2716 16.3898 -3.93488 16.8957 9.12151
-65 2 10.9039 12.4355 16.5285 -2.10099 -6.82713 -1.65452
-66 2 11.9323 13.1324 15.638 7.04428 -4.38588 -8.74921
-67 1 10.1365 10.938 16.8467 -2.82235 24.3376 4.32555
-68 2 10.5718 10.0987 16.7812 6.05632 -17.4389 0.305733
-69 2 9.20542 10.7786 16.7086 -10.6888 -4.42603 -1.21793
-70 1 11.8139 17.4685 13.4625 16.8497 6.47801 1.45884
-71 2 12.3399 16.8066 12.9857 -2.09189 7.12722 0.625626
-72 2 12.305 18.316 13.3535 -13.8327 -6.90215 0.736174
-73 1 6.44924 9.38958 12.2401 6.69888 0.367183 -15.9058
-74 2 7.02028 9.14259 11.4734 -10.412 6.11649 20.9521
-75 2 7.00474 9.9221 12.8226 3.16796 0.0903621 -0.913647
-76 1 16.2861 12.8631 2.69282 -5.5095 27.1919 6.93721
-77 2 17.1297 13.3403 2.5399 -11.4064 -12.6315 1.20497
-78 2 15.6248 13.5969 2.82884 15.7371 -22.5818 -6.03687
-79 1 0.705842 12.6958 5.89372 11.1118 0.602373 24.8353
-80 2 1.18521 12.4959 5.09265 -4.47491 1.87676 -19.0631
-81 2 18.418 12.5564 5.72922 -11.8137 -1.703 -8.70405
-82 1 5.28198 16.3804 18.4185 -2.246 1.3069 9.83982
-83 2 5.62966 15.5825 18.0261 2.19299 -6.30074 -9.03385
-84 2 5.78103 16.4802 0.590407 -0.738213 6.24336 1.72583
-85 1 0.669378 7.71651 4.13384 -59.2278 -40.1014 26.2385
-86 2 0.0696389 8.03317 3.4616 -5.2936 5.59306 -12.1338
-87 2 1.48105 8.07531 3.93226 66.8664 27.2164 -22.0097
-88 1 3.17848 8.98449 6.48797 -11.6429 31.0556 -28.5774
-89 2 3.69754 8.52221 7.10624 17.5545 -20.4274 28.0681
-90 2 2.28321 9.06095 6.81713 -8.12873 -6.01142 5.66961
-91 1 7.27057 10.3561 16.259 12.8547 -0.986094 -7.05958
-92 2 6.52139 10.8488 15.9387 -6.88577 4.52419 -2.25862
-93 2 7.07809 10.1849 17.1799 -5.89204 -3.21212 7.89434
-94 1 11.0493 0.926342 5.00492 7.6282 -0.312775 10.2028
-95 2 11.2745 1.78939 4.63491 -8.49938 0.0964505 -4.50291
-96 2 10.791 0.378052 4.25157 -0.730025 2.38059 -0.222793
-97 1 4.31171 2.85627 13.1955 -2.92819 26.6809 -11.7177
-98 2 4.37585 3.38692 13.9969 4.42074 -3.40265 4.05123
-99 2 4.21422 1.95476 13.4751 -3.58996 -22.8444 6.9477
-100 1 8.4068 10.257 1.78795 4.04191 -13.9705 -5.37842
-101 2 8.26785 10.8775 2.49552 -4.14797 15.7472 11.4003
-102 2 8.5529 9.42866 2.25521 3.43453 -4.46737 -1.06154
-103 1 10.2803 1.70096 15.4762 8.76071 -4.61575 -1.32446
-104 2 11.1657 1.41822 15.7142 3.10462 2.167 2.36838
-105 2 10.3075 1.82832 14.5156 -8.33356 3.27592 2.91474
-106 1 2.63173 12.8085 7.89063 4.0959 -9.21484 -0.859497
-107 2 3.2295 13.3973 7.41028 -2.49756 4.22571 1.84267
-108 2 1.98308 12.5062 7.24287 -1.99659 4.67741 -0.497136
-109 1 3.82895 11.7184 5.01628 -2.65331 8.28036 11.6201
-110 2 3.66291 11.1157 5.74556 0.426771 -3.98214 -1.1075
-111 2 3.01542 11.7805 4.50368 -0.128738 -0.0731644 -2.81963
-112 1 6.76514 14.4734 16.965 3.61018 3.02569 -11.8589
-113 2 7.44445 15.1431 17.0872 4.2046 -3.50831 2.36163
-114 2 6.5725 14.4959 16.0119 -5.95898 4.08629 6.49151
-115 1 14.2172 14.5156 3.23512 -15.7654 4.80027 20.0484
-116 2 13.9157 15.4376 3.23841 -0.320177 -6.15912 -4.56224
-117 2 13.7912 14.1249 4.0321 9.04818 0.126488 -15.8424
-118 1 8.62194 18.1001 16.0659 -23.21 2.71751 -2.03066
-119 2 9.16623 17.3958 16.3546 8.59431 -35.107 8.94544
-120 2 9.24682 0.159724 16.0687 7.59352 33.2076 -10.3682
-121 1 4.64785 1.66473 4.88429 20.0976 -32.3539 12.8345
-122 2 3.91841 2.23972 4.98678 -27.2909 21.6553 1.42112
-123 2 5.29938 2.12424 4.3745 8.75708 11.4615 -15.3566
-124 1 14.996 12.6195 16.4803 11.4842 8.30008 2.93566
-125 2 14.5677 12.8295 17.3315 -5.03395 -0.949445 -14.8823
-126 2 14.3989 12.5973 15.7101 -8.95177 1.91572 10.2236
-127 1 15.728 18.434 16.8656 -21.8007 21.3443 -35.9839
-128 2 16.2692 18.4514 17.6234 28.2096 -0.560819 33.2727
-129 2 15.2446 17.617 16.9069 0.184765 -20.6285 -2.2654
-130 1 1.36479 1.27889 16.6468 -16.7944 -10.044 -5.49533
-131 2 2.14801 1.79564 16.8219 8.14362 6.44014 2.70449
-132 2 0.693336 1.65446 17.2331 2.17778 -0.49248 0.882874
-133 1 18.205 4.38071 15.9717 -12.5383 1.08179 -4.34425
-134 2 17.9247 3.87865 15.1967 2.33887 0.121173 2.56773
-135 2 0.514445 4.3883 15.9876 8.17504 0.178033 -1.34417
-136 1 12.1632 17.0104 16.1415 17.8243 8.47052 -8.26904
-137 2 11.4339 16.4838 16.4748 -11.8796 -0.396392 0.7857
-138 2 12.1013 17.0682 15.1696 -12.6199 -2.93135 7.53111
-139 1 16.1201 2.6287 18.1864 3.80406 -3.99791 19.9987
-140 2 15.7935 3.50022 18.4009 -8.69312 10.1277 7.25942
-141 2 15.8264 2.47036 17.3057 -5.74882 -3.05042 -27.5508
-142 1 6.63908 13.8237 10.1059 1.54133 -19.2408 -0.896874
-143 2 6.60488 13.4547 10.9999 -2.4531 4.12781 1.41157
-144 2 6.6237 13.027 9.53669 -1.978 12.9815 -0.0933135
-145 1 10.1367 18.5192 2.71126 14.9692 1.08893 5.4249
-146 2 10.5375 0.290475 1.93143 -3.72697 -2.23961 5.76435
-147 2 9.31873 18.1319 2.42821 -14.2623 -5.70844 -7.57952
-148 1 3.05388 17.7183 6.14163 -17.3097 -9.85118 -22.5426
-149 2 2.24205 17.5791 5.58071 14.4512 3.50974 23.581
-150 2 3.73807 17.7208 5.46344 2.0394 5.03095 2.09251
-151 1 12.6118 16.8054 7.95495 4.58219 1.15158 -10.9791
-152 2 11.8555 16.2225 7.90842 -7.26482 -13.9478 -6.78863
-153 2 12.3849 17.4156 8.64585 -0.135632 15.5831 16.1371
-154 1 14.8975 15.2817 8.22586 -10.0433 25.2404 1.15436
-155 2 14.1016 15.8482 8.35876 13.2826 -12.9576 -5.35538
-156 2 15.2902 15.6258 7.39629 -1.79461 -13.1873 12.9757
-157 1 17.8242 18.245 0.290753 35.0262 5.69882 -22.3559
-158 2 18.562 17.7688 18.4584 -26.5201 3.44978 21.3008
-159 2 18.2553 0.461923 0.458274 -15.0979 -6.94564 5.00195
-160 1 0.811942 10.4929 1.40956 8.77271 16.3938 -17.0751
-161 2 0.0922351 9.87336 1.50209 -12.9574 -8.99075 8.33498
-162 2 0.506251 11.1761 0.770938 6.09002 -9.92994 11.4815
-163 1 1.80057 12.2567 3.3157 -0.00821892 -5.58838 -28.0373
-164 2 1.51905 11.5718 2.65287 2.57103 10.7079 19.8708
-165 2 2.13035 12.9839 2.7472 -5.7627 -4.92842 11.1942
-166 1 0.668516 17.2609 4.94683 -35.85 3.98858 25.1078
-167 2 0.0697466 18.0029 5.19004 17.5579 -5.46754 -17.9658
-168 2 0.309089 16.5456 5.51301 20.6369 3.3795 -13.3957
-169 1 1.1258 0.902495 9.33726 -12.4564 -3.06084 39.8122
-170 2 1.2842 0.722879 10.3134 -2.51149 4.27857 -26.5162
-171 2 0.280567 0.461704 9.18062 1.78742 1.97705 -4.09399
-172 1 16.751 2.38387 13.3212 3.93571 18.018 2.1702
-173 2 16.8889 2.64612 12.3995 3.13812 2.89192 3.07637
-174 2 16.5572 1.45381 13.2916 -4.67688 -18.3777 2.25645
-175 1 2.721 15.8932 12.0356 -10.4038 6.64935 25.1991
-176 2 2.99704 15.5189 12.8835 -2.56405 3.43208 -4.36032
-177 2 3.3254 15.553 11.3859 5.26998 -2.53603 -11.8474
-178 1 16.4132 15.6174 6.13158 -30.6236 -31.2218 7.18947
-179 2 17.2889 15.5331 6.46785 25.936 1.45578 4.51193
-180 2 16.388 16.3213 5.51027 2.55474 24.6255 -21.834
-181 1 5.75165 5.17156 11.8076 -10.0158 20.8309 8.83951
-182 2 5.58328 6.03799 12.2608 0.394348 -20.1746 -10.5178
-183 2 4.95414 4.6515 11.9927 8.5068 -2.87995 -2.26002
-184 1 15.1308 4.87532 0.804768 27.2949 -1.75024 -19.8676
-185 2 14.8777 4.72649 1.70618 -7.53991 -8.08598 20.9925
-186 2 14.4372 5.36761 0.397065 -18.333 11.5318 -5.57633
-187 1 16.3608 16.424 1.96087 0.545069 28.5814 -7.81874
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-189 2 16.7928 17.1706 1.4719 -7.75465 -17.4072 6.82817
-190 1 0.195497 4.8427 3.9016 -20.8114 -16.3238 -7.36148
-191 2 0.347935 5.77048 3.88737 2.90582 31.823 0.953261
-192 2 1.01225 4.48793 4.21241 18.9183 -15.2676 9.08502
-193 1 2.99687 15.0761 15.1729 -7.80035 25.004 -19.9303
-194 2 2.75027 14.6107 15.9518 -1.28992 -16.7566 29.7079
-195 2 2.55205 15.9391 15.3182 6.19364 -5.6546 -9.94962
-196 1 1.13925 14.6508 9.53021 19.9076 23.5081 3.98588
-197 2 2.07639 14.8825 9.77663 -29.323 -13.131 -7.88186
-198 2 1.04812 13.6993 9.55892 5.54263 -6.82879 4.76298
-199 1 13.5171 16.5199 11.5195 20.4201 8.76324 22.1576
-200 2 12.9867 17.257 11.2155 -0.855064 7.64635 -14.0191
-201 2 13.0442 15.7467 11.2378 -7.08331 -12.4379 -10.7884
-202 1 4.66723 1.48136 0.73322 23.0149 3.26353 10.1864
-203 2 3.99044 1.945 0.247475 -7.51763 5.99594 -9.81004
-204 2 4.21698 0.879204 1.33273 -6.6714 -6.19828 -5.18082
-205 1 1.48126 18.5865 11.8932 5.77456 11.9109 13.6761
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-207 2 2.16842 17.9125 12.0331 -8.54366 2.69761 2.01722
-208 1 11.4638 10.1444 4.04596 -29.9846 -9.43843 22.7531
-209 2 11.586 10.5695 3.21678 -1.49335 12.1472 -28.3165
-210 2 12.3366 9.99459 4.35585 30.6386 -4.62302 8.08877
-211 1 8.15809 12.1698 3.75544 16.5318 -12.8496 -25.3624
-212 2 9.0168 12.5594 3.97136 -0.0903232 2.9732 11.2136
-213 2 7.55758 12.2779 4.48666 -4.55936 7.15494 21.2951
-214 1 14.57 4.03338 3.33424 -15.9396 -3.34089 -13.9779
-215 2 15.2475 4.30951 3.93522 14.2067 0.133456 17.245
-216 2 13.7488 4.35662 3.71839 -4.37522 2.77806 -1.52286
-217 1 5.69573 1.64484 7.55416 47.4861 32.5669 -28.9041
-218 2 5.02314 1.22164 8.01158 -49.1519 -34.4826 29.3881
-219 2 5.51675 1.48645 6.61188 -4.44278 2.0561 3.75596
-220 1 17.8757 1.08291 4.8338 -2.11434 0.172647 4.71576
-221 2 18.4455 1.46692 4.16357 3.67184 -2.89676 -9.33974
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-488 2 18.0597 11.723 14.1947 -18.2778 17.0129 -29.9513
-489 2 18.4532 12.1424 15.5699 -5.23995 5.81903 4.32114
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-492 2 7.98804 9.13135 7.18438 15.6823 -2.37616 0.276954
-493 1 18.324 15.3331 12.2569 -7.46978 -1.64803 5.36971
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-497 2 16.6253 3.88668 6.0538 7.32023 -9.57738 16.711
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-501 2 17.7389 2.35032 10.2471 -2.89329 -5.91517 0.580451
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-503 2 11.4703 0.383955 10.4005 -29.8535 10.9583 6.97968
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-528 2 7.85635 2.90205 14.1691 -14.4419 -9.06063 9.37489
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-534 2 9.29748 3.35451 12.7936 3.47695 -5.23648 4.96996
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-541 1 5.77287 7.24333 8.61048 -1.78661 -5.00814 9.07462
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-544 1 14.8793 1.52937 1.85035 -12.7334 -14.0835 12.9397
-545 2 14.819 2.16152 2.5876 10.8144 6.55959 -13.4181
-546 2 15.5594 1.73936 1.19754 -2.84827 11.2594 2.6977
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-549 2 7.81927 14.5289 1.05772 1.7687 -2.35649 0.826934
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-551 2 14.8484 0.891915 6.72418 -10.4472 -9.96976 -7.88743
-552 2 15.1077 2.27361 7.28199 -8.00989 7.94424 8.07076
-553 1 5.01058 12.9585 18.4386 -15.8567 -4.4202 8.08993
-554 2 5.4193 13.0053 0.667327 2.46468 -0.195888 1.58163
-555 2 5.59523 13.4446 17.8643 8.60291 1.11734 -4.66644
-556 1 15.4019 8.61725 18.0949 -10.0539 -8.80276 13.7753
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-558 2 15.1418 9.16559 0.203922 1.58583 0.47418 3.18719
-559 1 12.0525 3.11208 18.2861 7.73999 -14.4321 9.61497
-560 2 12.4007 2.82569 0.495607 -5.57788 10.1171 1.38067
-561 2 12.4066 2.43321 17.7002 -1.56388 4.26076 -9.69121
-562 1 13.1688 12.6857 5.1494 7.31226 -7.20074 3.10637
-563 2 13.4985 11.8462 4.78426 1.65488 6.62932 1.41885
-564 2 13.3525 12.6203 6.1046 -3.90991 6.43934 -4.24709
-565 1 6.08926 7.21668 0.130178 -1.88627 11.2856 16.2629
-566 2 6.12641 8.19603 18.8427 -2.9512 -23.7133 -6.32338
-567 2 5.32645 6.95656 0.679872 3.54107 -2.60359 -10.7249
-568 1 17.6547 15.8703 14.9132 16.2429 2.82715 17.6162
-569 2 16.6953 15.9075 15.0555 4.78919 3.7515 -14.6122
-570 2 17.9345 15.7768 13.9856 -18.469 -1.14955 -2.42085
-571 1 13.1468 0.885591 16.7291 -10.7864 15.024 2.10847
-572 2 14.1008 0.813897 16.7431 10.5998 -4.62802 3.60151
-573 2 12.8375 18.6536 16.4909 -4.88764 -9.34618 2.57866
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-576 2 11.6003 13.8396 7.60224 -11.7269 11.3777 -3.99947
-577 1 17.6181 8.42363 2.12766 -11.9935 -3.6797 -6.77545
-578 2 16.7343 8.37762 2.55285 14.0369 1.72981 -7.6286
-579 2 17.5632 7.81953 1.35766 3.76606 6.32419 13.0143
-580 1 12.3929 7.83138 2.01819 4.71096 17.5308 0.40727
-581 2 12.1717 8.7272 1.7221 -1.13772 -2.1217 4.67191
-582 2 11.9464 7.25327 1.39471 0.282935 -6.68024 -6.10503
-583 1 12.0275 14.6478 10.4009 38.9809 -24.2439 -10.9711
-584 2 12.337 14.044 9.6932 -4.28518 13.1756 12.472
-585 2 11.1105 14.7441 10.2592 -43.0899 4.37787 -4.57767
-586 1 6.8265 6.93238 15.5327 -27.6581 -7.97269 5.64053
-587 2 7.73103 7.08984 15.3178 26.4357 1.09681 -7.32033
-588 2 6.59533 7.63547 16.1384 -2.46814 3.13878 5.80205
-589 1 7.96021 4.51991 13.281 5.98272 36.635 4.98876
-590 2 7.18773 4.72006 12.7149 7.22552 -5.34662 5.9239
-591 2 8.2239 5.40342 13.6709 -8.7699 -31.8396 -11.1478
-592 1 13.3799 12.1942 14.3144 0.413244 -2.26196 2.0512
-593 2 13.2473 11.2333 14.3131 -4.23433 1.2327 0.0241848
-594 2 13.7366 12.3802 13.4362 1.03232 3.06063 -1.77089
-595 1 14.6196 9.43974 7.2819 12.1284 19.1611 12.5008
-596 2 15.4631 9.9012 7.50833 -13.143 -10.3991 -7.78335
-597 2 13.9498 9.89967 7.80701 0.241302 -5.62146 -3.59828
-598 1 12.6688 16.8855 3.24635 -1.47445 -34.5545 -0.541717
-599 2 12.9124 17.3724 4.01195 4.0393 16.1159 25.6755
-600 2 12.6994 17.4999 2.53895 -2.71389 24.0914 -25.4271
-601 1 1.00064 7.12258 17.3474 25.8989 -13.4919 10.9638
-602 2 0.199171 6.81692 17.7654 -17.9333 6.12878 2.90109
-603 2 0.781412 7.72916 16.646 -4.92956 7.36441 -13.84
-604 1 12.947 4.88013 15.7213 -21.2986 7.3754 -0.931645
-605 2 13.7769 4.45629 15.8524 19.8874 -20.9291 -0.114876
-606 2 13.1805 5.80207 15.7513 2.74699 20.2475 2.05037
-607 1 2.36441 3.38825 5.1495 13.4973 -9.76059 -50.575
-608 2 1.87697 2.96062 5.81278 -27.3053 -18.1487 33.2377
-609 2 2.7907 4.09602 5.58982 16.1263 32.9476 11.4061
-610 1 8.23368 10.9868 13.6471 -16.5646 12.9957 -7.98974
-611 2 8.32411 10.9316 14.5895 -0.490848 -4.77914 16.6738
-612 2 9.07298 10.6867 13.3074 11.7511 -8.07538 -9.61613
-613 1 13.0107 1.52025 13.2616 -13.3177 -0.0328213 18.9383
-614 2 13.4383 1.61013 12.4179 13.267 -2.68379 -13.3373
-615 2 12.5185 2.34771 13.3673 3.11016 -7.04189 -1.75869
-616 1 6.59377 13.5764 2.15874 -7.12741 11.9903 -27.1264
-617 2 6.00679 13.9468 2.8128 -10.8754 6.0075 10.3445
-618 2 7.2163 13.0692 2.66145 9.56033 -10.8956 7.78491
-619 1 15.8548 6.42593 12.5881 24.8624 13.3217 16.2273
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-621 2 16.2214 6.49686 13.512 -7.09801 -2.27572 -23.2114
-622 1 16.7956 0.692247 9.54535 7.46915 17.7641 2.49637
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-636 2 6.91879 16.4549 5.99719 9.07918 3.78678 -4.16926
-637 1 6.52182 12.8956 5.7943 0.541827 3.55761 1.99739
-638 2 6.55778 13.7774 6.19915 3.14226 -1.33255 -2.96851
-639 2 6.13082 12.3068 6.44859 -0.859963 5.03094 3.84811
-640 1 16.7567 12.5314 9.76383 -4.64367 0.23861 8.75508
-641 2 16.9908 11.8798 9.10281 -4.06168 -8.34407 -5.30318
-642 2 17.2898 13.2837 9.5332 2.7418 12.1851 0.697411
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-645 2 5.63962 2.52843 2.04764 8.59188 6.36028 2.68011
-646 1 10.7835 3.03466 3.2504 -5.97107 -1.61798 -4.71292
-647 2 10.2628 3.82076 3.45136 1.61481 0.158577 0.983482
-648 2 10.306 2.59283 2.52669 4.73542 2.88639 2.9637
-ITEM: TIMESTEP
-80
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.82629 6.70343 17.8553 -15.1071 8.15122 13.6853
-2 2 7.99416 6.85162 18.349 10.9787 -1.12299 -6.8679
-3 2 8.57507 6.09547 17.1643 3.5075 -8.11573 -6.04158
-4 1 0.137192 8.33532 6.74353 12.0191 -20.4001 -6.39938
-5 2 0.250097 8.10589 5.79669 -2.0008 6.10915 10.6578
-6 2 0.653601 7.63933 7.2162 -12.3825 18.3147 -3.0068
-7 1 8.60149 0.29664 6.93203 12.1667 -9.17994 12.1946
-8 2 9.52501 0.228788 6.64808 -5.75422 4.1152 -0.42095
-9 2 8.21226 0.977159 6.3883 -5.16274 6.48178 -7.47064
-10 1 6.50463 1.68869 11.7262 -16.2706 -7.92373 -2.85274
-11 2 5.9813 2.3145 12.2428 -2.71472 -2.47934 -1.80386
-12 2 5.86927 0.986784 11.4354 16.7384 10.0214 6.53226
-13 1 6.9131 5.55027 2.37535 3.77295 -5.39511 9.11334
-14 2 6.43692 5.84081 3.17655 -0.921031 3.98795 -14.1822
-15 2 6.69543 6.14979 1.6478 1.12895 -1.48609 4.32855
-16 1 16.196 10.2371 16.1388 -31.5516 2.77844 19.9706
-17 2 16.8915 10.3643 15.5412 37.4 6.14414 -23.2997
-18 2 15.8469 11.1288 16.3108 1.55641 -10.2432 -3.37881
-19 1 10.775 14.9631 2.31622 -5.5944 -0.094079 7.63582
-20 2 10.598 14.4521 3.12767 5.78422 3.02899 -5.84463
-21 2 11.1066 15.8146 2.64245 2.43259 -3.51347 -1.1859
-22 1 17.165 8.21001 10.8825 14.1674 -5.9779 -9.25967
-23 2 16.5809 8.83567 11.3092 -8.03296 12.2385 6.15632
-24 2 17.9797 8.71133 10.6858 -5.20793 -0.650283 -1.86008
-25 1 14.6097 15.9558 16.401 14.8916 -7.54315 9.24646
-26 2 13.6847 16.2494 16.4321 3.25844 -2.02272 0.00765398
-27 2 14.8063 15.4932 17.2527 -13.7355 5.39716 -16.4095
-28 1 12.117 13.3155 0.580411 -1.24587 -0.207976 3.78722
-29 2 11.7909 13.4576 18.3369 0.57388 -2.32058 -15.0609
-30 2 11.6242 13.9531 1.10951 4.78037 0.383607 7.31905
-31 1 9.34228 5.488 3.85121 53.6451 1.51077 14.3512
-32 2 8.91013 5.51861 4.6996 -19.4462 -5.34697 10.1126
-33 2 8.70488 5.4763 3.16894 -36.9473 -0.666442 -22.4182
-34 1 1.61615 3.95559 11.5848 -7.57046 15.5603 -11.9076
-35 2 1.66987 4.89506 11.8258 -4.51216 0.523906 3.16779
-36 2 2.10845 3.4705 12.2371 10.5178 -10.3797 12.993
-37 1 2.10284 6.89743 8.15957 -0.837321 -0.675751 7.8246
-38 2 2.47895 7.28827 8.96165 1.07034 3.30836 -6.30935
-39 2 2.071 5.95646 8.37348 -2.86121 -4.48577 -0.939591
-40 1 5.32433 4.44486 7.86972 -1.34052 23.2477 3.45796
-41 2 5.46877 3.5107 7.98026 -0.0649778 -19.4924 -5.7669
-42 2 4.70188 4.60713 7.1427 0.919422 -2.43856 3.29815
-43 1 3.32435 2.88678 17.4197 -1.88929 -9.6261 16.8991
-44 2 4.05816 3.29734 16.977 14.1471 9.33662 -16.3951
-45 2 2.86083 3.59453 17.8818 -3.32176 6.96255 1.50629
-46 1 7.47308 5.51417 6.17701 6.20604 7.73103 -29.885
-47 2 7.95124 6.07722 6.78768 5.01174 3.41934 10.0258
-48 2 7.09189 4.79949 6.66958 -7.20601 -9.71089 14.7057
-49 1 9.80158 6.99902 12.0223 -22.5784 -4.24274 -21.2019
-50 2 10.1069 6.1805 11.5916 -0.00510546 9.67372 7.70676
-51 2 9.03411 7.28611 11.4542 20.6129 -4.31213 14.2424
-52 1 14.1091 3.78361 8.12438 -15.7573 21.5912 -11.6445
-53 2 13.5201 4.50308 7.77049 18.8532 -19.0333 8.38218
-54 2 14.3457 4.04736 9.022 0.199067 1.13361 3.22772
-55 1 4.50215 17.2152 3.88612 2.87802 -1.37968 10.5361
-56 2 5.34021 17.6676 3.86593 13.8498 1.95887 5.68097
-57 2 3.97594 17.6789 3.24294 -11.45 0.485265 -14.6478
-58 1 16.2741 16.534 10.4726 -5.67102 -12.8311 -21.8814
-59 2 15.486 16.5615 11.0293 -1.33881 1.5325 0.205711
-60 2 15.9943 16.0074 9.67798 5.00326 13.1852 19.554
-61 1 1.98121 4.83276 0.125548 -2.90665 -21.863 0.561723
-62 2 2.62989 5.11603 0.769738 5.61812 10.8419 9.00632
-63 2 1.75087 5.59897 18.2498 0.950825 13.4626 -6.91806
-64 1 11.2654 13.2951 16.4195 -4.34554 -2.68737 -1.67212
-65 2 10.7681 12.4683 16.4833 0.87563 -1.05494 5.85319
-66 2 11.8765 13.1105 15.7039 6.19214 3.55339 -6.25188
-67 1 10.1028 10.9035 16.8331 17.2825 8.49241 1.71185
-68 2 10.5205 10.0327 16.7798 -0.767632 10.3686 4.9905
-69 2 9.17724 10.7556 16.7424 -24.4211 -4.37906 -2.41009
-70 1 11.8507 17.4827 13.4696 7.63981 7.03239 -1.88788
-71 2 12.509 16.94 12.9947 -8.02315 8.08552 1.57387
-72 2 12.1795 18.4053 13.408 -3.08283 -9.25718 -0.840972
-73 1 6.44601 9.4433 12.2773 8.37995 -15.986 -34.1351
-74 2 7.00514 9.1357 11.5138 -12.9725 10.8563 23.5312
-75 2 7.03346 9.94503 12.8365 5.04668 8.97956 7.26084
-76 1 16.2979 12.8575 2.71922 -11.7369 16.949 2.19382
-77 2 17.1652 13.221 2.45954 -10.8006 -1.31331 4.0939
-78 2 15.6758 13.6404 2.78783 18.0783 -23.2667 -2.52892
-79 1 0.707968 12.7192 5.87585 -9.46746 -3.17244 -7.34712
-80 2 1.05314 12.7932 4.98248 12.8843 -1.39545 -4.60697
-81 2 18.4375 12.4692 5.68303 -3.12969 3.97578 10.4064
-82 1 5.29671 16.347 18.4316 -9.43352 6.10902 0.949816
-83 2 5.62099 15.5668 17.9615 5.22561 3.70018 3.69326
-84 2 5.92538 16.5961 0.477291 0.486221 -4.47534 -1.04063
-85 1 0.707184 7.70367 4.119 -51.5024 -35.8612 26.1825
-86 2 0.14378 7.97362 3.40377 -12.5647 4.97441 -12.5535
-87 2 1.50957 8.08535 3.91273 65.7491 26.1316 -14.6887
-88 1 3.20348 9.03456 6.50534 -36.9666 27.611 -24.7826
-89 2 3.63112 8.56754 7.174 27.0077 -25.2244 35.3222
-90 2 2.25579 8.96355 6.72902 9.17057 2.1904 -6.46933
-91 1 7.27937 10.3761 16.2413 -0.230914 -4.48303 6.76598
-92 2 6.52755 10.9587 16.1419 -2.56448 5.11938 -3.06937
-93 2 7.11485 9.96393 17.0986 -0.495486 0.80288 1.59662
-94 1 11.0332 0.910989 5.0177 -6.88619 -3.17881 -8.23488
-95 2 10.972 1.75479 4.54866 7.92386 3.49104 7.17877
-96 2 10.6826 0.325395 4.32946 5.79259 -4.26916 6.55693
-97 1 4.2654 2.89302 13.1773 0.694211 20.6748 -2.64105
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-627 2 6.59615 10.8374 8.068 1.48557 -20.4229 -4.39625
-628 1 2.81588 8.6455 0.385911 -12.1168 -14.4708 -15.8933
-629 2 2.2408 8.27575 18.315 12.5525 5.70225 18.3425
-630 2 2.25296 9.2478 0.88122 -2.81952 5.7616 1.15354
-631 1 10.1112 10.3249 6.56463 -6.88185 10.2676 4.3595
-632 2 10.6724 9.72741 7.0699 2.3169 -7.24343 0.885556
-633 2 10.4905 10.3984 5.68005 1.7842 -2.70629 0.197339
-634 1 6.85117 15.7741 6.71172 -4.51814 -4.38518 8.0947
-635 2 7.10947 16.276 7.50071 -0.280141 -2.70051 -1.05147
-636 2 7.0022 16.3747 5.97143 2.95927 2.8361 -5.64101
-637 1 6.55245 12.8624 5.85582 3.66478 4.31955 2.99752
-638 2 6.71899 13.7301 6.24424 -0.933807 5.79026 -3.46681
-639 2 6.12481 12.3549 6.55179 0.263982 -0.200358 2.15574
-640 1 16.7435 12.5401 9.7846 -13.9618 -8.21713 16.7649
-641 2 16.8388 11.8663 9.10427 2.99064 0.578166 -4.74348
-642 2 17.1608 13.3339 9.48085 7.01955 11.3182 -8.14386
-643 1 6.27773 2.82725 2.7475 -16.1332 4.52919 -16.5002
-644 2 6.37029 3.76301 2.48637 6.52487 -6.75351 6.59876
-645 2 5.7241 2.45518 2.0296 8.37538 -0.331655 9.00677
-646 1 10.7419 2.97566 3.2545 -3.93098 2.36946 -8.35386
-647 2 10.3631 3.83794 3.45313 -5.44824 -1.84651 0.91029
-648 2 10.2755 2.65841 2.45654 4.06882 -1.04864 5.83378
-ITEM: TIMESTEP
-90
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80968 6.6261 17.8375 -14.5778 0.995444 8.41947
-2 2 7.95772 6.60642 18.3334 15.3437 1.8775 -14.2431
-3 2 8.74654 5.99095 17.1112 1.57504 -1.57025 6.7209
-4 1 0.142832 8.36014 6.73441 10.0116 -15.4349 27.0014
-5 2 0.232649 8.20449 5.79462 4.11725 -7.32768 -11.6468
-6 2 0.67494 7.65251 7.20998 -18.6261 25.5606 -16.1468
-7 1 8.65703 0.380136 6.98192 16.3005 -1.0776 2.50655
-8 2 9.57515 0.309779 6.66722 -10.0942 0.994659 4.05519
-9 2 8.27212 1.03395 6.395 -6.58679 0.322126 -3.42087
-10 1 6.47941 1.69165 11.7468 2.00503 -21.4393 -6.03474
-11 2 5.9725 2.29393 12.2744 -13.1143 10.2157 7.12378
-12 2 5.89376 0.920881 11.5936 7.71629 6.15291 -2.33076
-13 1 6.9103 5.50063 2.38437 -35.7814 23.4203 2.69428
-14 2 6.20944 5.92743 2.96221 29.3961 -15.7919 -7.47581
-15 2 6.73166 5.94071 1.53167 10.6635 -7.16691 8.95661
-16 1 16.211 10.2361 16.1124 -22.7966 -2.93172 13.0323
-17 2 16.937 10.2632 15.5246 28.6916 5.0146 -15.8412
-18 2 15.9737 11.152 16.3021 -3.36115 -0.429235 -4.16748
-19 1 10.8196 14.9788 2.33309 -6.31813 -9.42536 4.48609
-20 2 10.7437 14.525 3.19227 -2.25161 -0.175376 -6.3843
-21 2 11.168 15.8375 2.56675 6.6431 8.63317 3.56201
-22 1 17.1655 8.21466 10.9616 20.3007 -11.9207 -19.649
-23 2 16.6876 8.89778 11.4174 -14.8371 14.2918 8.905
-24 2 17.9353 8.67496 10.5709 -5.82559 -3.7293 4.59063
-25 1 14.5981 15.9748 16.3536 13.4587 -18.0704 19.8012
-26 2 13.6875 16.2688 16.3636 -10.2246 8.72504 -7.33216
-27 2 14.6733 15.4751 17.2031 2.63957 5.2712 -15.5493
-28 1 12.1292 13.2811 0.580093 14.6523 -12.0599 13.1814
-29 2 11.875 13.3883 18.3092 -10.372 6.98394 -12.7652
-30 2 11.639 13.8901 1.1449 -2.74566 6.59249 -3.74219
-31 1 9.34925 5.48981 3.82539 12.3818 -0.191077 28.8485
-32 2 8.80634 5.44704 4.61652 7.17551 -1.92534 15.5524
-33 2 8.65833 5.42982 3.20736 -26.4153 -0.989629 -43.3837
-34 1 1.57757 3.9189 11.5719 -21.368 33.8782 -18.8992
-35 2 1.50486 4.82423 11.9434 2.77 -7.29772 -4.79385
-36 2 1.95891 3.38097 12.2317 20.2106 -22.0339 29.781
-37 1 2.11583 6.92705 8.12278 -10.2704 -2.23476 -15.4196
-38 2 2.47676 7.42607 8.85663 6.65774 -1.70501 8.2798
-39 2 2.06913 5.99576 8.38149 2.03129 -2.32531 8.57063
-40 1 5.2846 4.43559 7.83749 -11.1092 26.0267 -7.92074
-41 2 5.42959 3.50305 7.74019 3.58921 -20.4287 3.63869
-42 2 4.59753 4.67739 7.1831 9.16507 -0.464339 6.41033
-43 1 3.36483 2.87842 17.4354 -5.48754 -0.0293267 11.8999
-44 2 4.0122 3.13798 16.7945 16.5223 13.9802 -16.1706
-45 2 2.91387 3.69111 17.7275 -1.08839 -5.27878 2.29607
-46 1 7.51128 5.54904 6.16479 9.71808 2.6671 3.00483
-47 2 8.12131 6.08033 6.71556 -9.69992 -1.44216 -4.10694
-48 2 7.04033 4.98631 6.78947 -1.48399 -2.17988 -0.0590646
-49 1 9.79239 7.0023 12.0333 -12.7203 -1.67256 -9.54047
-50 2 10.0574 6.1295 11.7028 -2.54946 7.94968 0.438659
-51 2 9.0334 7.28866 11.4661 15.1177 -5.87574 8.09476
-52 1 14.1269 3.84395 8.13857 -24.8841 12.3935 -19.8999
-53 2 13.4363 4.47719 7.80064 24.2741 -16.3277 6.83338
-54 2 14.3749 4.15432 9.00462 4.04893 6.4318 14.0535
-55 1 4.52686 17.2232 3.85531 -7.09571 -9.71268 16.0786
-56 2 5.35353 17.6803 4.02689 3.89364 6.28665 -2.88462
-57 2 3.96567 17.7155 3.24673 4.45666 4.6431 -9.26961
-58 1 16.1958 16.5107 10.5377 18.4287 -13.9772 -31.1199
-59 2 15.4454 16.6557 11.0933 -16.6117 1.05393 13.9092
-60 2 15.8645 15.9242 9.81336 4.55855 15.7974 16.2758
-61 1 1.967 4.85121 0.0645769 9.40837 -19.0171 0.778776
-62 2 2.73793 5.10942 0.56616 3.15966 4.76786 17.0447
-63 2 1.80075 5.61055 18.1709 -12.801 18.3624 -15.2179
-64 1 11.1737 13.314 16.4367 2.74473 1.78814 5.72217
-65 2 10.7128 12.4641 16.5748 8.32361 2.87799 -7.58216
-66 2 11.8417 13.1969 15.7431 -5.18043 -7.14508 -0.417807
-67 1 10.0458 10.8999 16.8205 33.4394 -5.51473 9.19041
-68 2 10.5428 10.0531 16.9406 -15.1708 22.1127 -3.77119
-69 2 9.12902 10.6892 16.7607 -22.7906 -6.8787 -3.44008
-70 1 11.889 17.5084 13.4814 3.48745 6.24304 -13.0003
-71 2 12.5913 17.1622 12.8998 -9.91022 -4.16273 6.93206
-72 2 12.0139 18.4633 13.4204 2.43964 2.21886 2.73389
-73 1 6.44228 9.49569 12.2996 9.71147 -12.8692 -34.1322
-74 2 7.06965 9.17025 11.5988 -17.7592 6.4035 17.1392
-75 2 6.97144 10.0526 12.8659 4.91959 6.23922 4.73193
-76 1 16.3022 12.832 2.75135 -12.5209 9.65366 -4.24277
-77 2 17.1598 13.1655 2.44684 -4.70434 0.462679 5.46936
-78 2 15.6996 13.6248 2.74248 12.9928 -20.5688 3.1232
-79 1 0.706696 12.7395 5.83755 -10.6776 2.47735 15.1944
-80 2 1.02688 12.9731 4.95908 -4.07327 -10.4263 -9.29508
-81 2 18.3891 12.5308 5.80039 14.5368 6.4085 -10.1514
-82 1 5.29875 16.3254 18.4501 12.7507 -5.44046 -6.67673
-83 2 5.72604 15.6129 17.9385 -8.69196 7.59677 5.8406
-84 2 6.01274 16.6418 0.375909 -8.3334 1.51688 4.30584
-85 1 0.743878 7.68205 4.10167 -26.7478 -30.2572 33.4946
-86 2 0.179417 7.92019 3.37827 -7.5716 9.21403 -16.4097
-87 2 1.60385 7.98113 3.89879 36.269 17.899 -12.2731
-88 1 3.22103 9.09598 6.53924 -28.7289 15.6764 -27.4701
-89 2 3.63534 8.61301 7.2251 9.03881 -15.9481 23.3571
-90 2 2.25678 8.88215 6.53178 21.3431 5.76786 5.41461
-91 1 7.2773 10.3926 16.241 -1.60955 -9.9776 11.4431
-92 2 6.63502 11.108 16.2935 -0.090439 -0.440245 3.15105
-93 2 7.09074 9.80627 16.9963 -3.87073 10.8392 -3.46734
-94 1 11.0095 0.891279 5.03438 2.23591 -17.8064 16.3849
-95 2 10.8775 1.7336 4.57918 5.69275 -3.07397 -7.72854
-96 2 10.7003 0.188666 4.43596 -0.931337 13.9517 -3.17827
-97 1 4.21583 2.94335 13.1635 9.62289 2.41259 16.4284
-98 2 4.47922 3.3428 14.0131 -5.18172 -0.255184 -10.0037
-99 2 4.1364 2.00091 13.3783 -2.2119 -1.88246 -4.82143
-100 1 8.45625 10.2801 1.81127 9.01648 -22.0588 9.24648
-101 2 8.30671 10.8697 2.54783 -2.77767 16.2884 7.52121
-102 2 8.66335 9.4444 2.27657 -0.852681 8.00384 -10.6723
-103 1 10.2261 1.659 15.4538 -6.06042 8.31352 -11.6288
-104 2 11.1361 1.48308 15.6359 20.1952 -3.56794 7.64131
-105 2 10.2187 1.98601 14.5369 -5.79366 -2.30068 5.3707
-106 1 2.60435 12.742 7.94637 -6.15341 0.568057 0.983218
-107 2 3.03975 13.5699 7.72118 6.64853 3.0435 -2.79803
-108 2 1.95513 12.6117 7.24141 1.86204 -3.09485 1.26562
-109 1 3.88579 11.7956 5.01149 -19.6155 -13.0634 1.96641
-110 2 3.74363 11.1082 5.69355 0.727972 11.568 -8.07528
-111 2 3.05901 11.8342 4.47209 17.5209 1.69759 11.0979
-112 1 6.76239 14.55 16.9383 -0.403452 -2.75277 4.08609
-113 2 7.61561 14.9826 17.0312 2.52456 -1.29817 -0.221044
-114 2 6.44911 14.7692 16.0549 2.09428 -3.60588 -3.74869
-115 1 14.1942 14.5231 3.16652 -5.12336 -14.4242 4.12891
-116 2 13.6899 15.3256 3.31261 0.149267 9.23779 -5.23449
-117 2 13.7696 13.8761 3.7521 4.09464 2.97302 0.255936
-118 1 8.7401 18.0877 16.1157 -15.0544 -15.1521 5.72203
-119 2 9.42706 17.4939 16.3945 -6.08837 -23.732 7.70311
-120 2 9.27218 0.11536 15.7481 8.35971 40.209 -14.9349
-121 1 4.63391 1.71898 4.89 36.0507 -5.82478 -13.0459
-122 2 3.81997 2.19927 4.85319 -16.3674 13.8452 0.00946397
-123 2 5.20292 2.04685 4.14723 -16.8402 -3.94878 19.5369
-124 1 15.0105 12.65 16.5031 22.0082 2.89039 39.0948
-125 2 14.6032 12.5883 17.4132 0.919275 4.87615 -33.2046
-126 2 14.3966 12.5461 15.7793 -22.8851 -3.84554 -8.75239
-127 1 15.7197 18.424 16.8504 13.0838 27.0964 8.25258
-128 2 16.3964 18.519 17.5419 -1.36847 2.51381 -4.544
-129 2 15.6686 17.4972 16.714 -13.5977 -31.6712 -2.03374
-130 1 1.39308 1.32386 16.6798 -9.07755 4.26299 3.83254
-131 2 2.19455 1.8573 16.8358 -13.1892 -10.0845 0.867767
-132 2 0.760663 1.62622 17.366 11.6728 -4.82483 -8.86289
-133 1 18.2416 4.3099 15.966 -4.36834 -5.16176 -14.6355
-134 2 17.7783 3.61219 15.465 8.57404 10.6893 6.25867
-135 2 0.425079 4.50442 15.5034 -5.04787 -4.14191 4.79432
-136 1 12.0688 17.0582 16.1192 -6.60497 -5.44285 54.7429
-137 2 11.374 16.6436 16.7154 18.2098 8.22439 -32.524
-138 2 11.7541 17.1189 15.223 -7.97888 -4.44492 -17.7493
-139 1 16.0987 2.72798 18.2222 -6.94033 2.52412 -3.34156
-140 2 15.6657 3.49187 18.6187 5.88163 2.98889 4.51464
-141 2 15.8079 2.8031 17.3159 -2.77048 -8.0731 -14.4365
-142 1 6.58612 13.762 10.0351 1.63352 -0.32404 13.73
-143 2 6.39624 13.3299 10.8846 2.34483 4.77487 -0.634471
-144 2 6.55421 13.0562 9.39028 1.369 -6.64332 -8.7831
-145 1 10.1169 18.5721 2.70869 27.9004 -1.02691 -4.20355
-146 2 10.7561 0.140951 1.98734 -15.1054 -0.137902 13.7961
-147 2 9.28626 18.3596 2.30468 -14.2521 -4.05351 -7.65243
-148 1 3.07988 17.6804 6.1902 -35.1734 2.13391 -17.3705
-149 2 2.15682 17.7525 5.8242 24.0448 -4.32039 20.662
-150 2 3.55195 17.7661 5.36197 20.4585 -2.58277 -0.69289
-151 1 12.6061 16.7775 7.89366 1.16584 -8.73771 -17.6522
-152 2 11.856 16.1922 7.7211 -0.763759 -4.24653 -1.89641
-153 2 12.3057 17.3353 8.59898 -2.13454 17.8975 18.5826
-154 1 14.8965 15.3132 8.35277 -22.4274 15.9599 0.214205
-155 2 14.2421 15.9941 8.02515 16.4945 -20.4059 13.6979
-156 2 15.4898 15.1572 7.61828 5.37632 7.31151 -11.1374
-157 1 17.8957 18.2766 0.201476 9.69326 -17.5267 -0.973127
-158 2 18.6995 17.7195 18.781 -12.0492 3.04369 -7.3597
-159 2 18.2321 0.401263 0.645934 -1.5685 17.2308 6.22008
-160 1 0.802158 10.4818 1.45184 -19.0828 -29.4994 30.4216
-161 2 -0.0309651 10.0246 1.77565 29.2477 9.1244 -14.7118
-162 2 0.53478 11.1455 0.834437 -7.87366 18.9841 -18.3051
-163 1 1.85308 12.2863 3.27351 -7.97315 5.10175 -10.2215
-164 2 1.42551 11.5849 2.74616 7.16023 4.54594 2.45335
-165 2 2.09673 12.9814 2.63054 -3.38314 -5.43944 9.55244
-166 1 0.718881 17.2977 4.9616 -19.2906 6.0419 1.76293
-167 2 -0.10575 17.7685 5.12875 8.39755 13.2462 -10.2288
-168 2 0.622971 16.5645 5.55208 6.7728 -21.2776 10.1703
-169 1 1.03867 0.919889 9.35844 3.74022 -6.32288 33.4729
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-171 2 0.269914 0.464458 9.03134 -8.6906 -2.38217 -7.04515
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-173 2 16.9847 2.74906 12.4891 -5.29709 -2.40963 18.2684
-174 2 16.5429 1.52129 13.2791 -8.06021 -27.7395 3.47759
-175 1 2.69738 16.0066 12.0777 13.1506 -14.7233 12.6976
-176 2 3.02715 15.5922 12.9029 -9.51867 9.47826 -13.4594
-177 2 3.28974 15.6737 11.3809 -2.31502 2.53439 -1.78657
-178 1 16.3754 15.4917 6.11201 -7.25585 -20.1131 3.67265
-179 2 17.3156 15.5044 6.29369 9.86882 2.22778 5.36532
-180 2 16.2073 16.2228 5.51797 -0.959992 10.1027 -9.31738
-181 1 5.7174 5.24337 11.7813 4.42707 -14.1004 -1.48072
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-183 2 5.22325 4.47043 12.1002 -4.92771 7.03451 -4.06757
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-185 2 14.9855 4.62556 1.67944 -3.08744 4.9541 4.0864
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-187 1 16.3798 16.4926 1.83048 25.9496 20.3657 -34.7081
-188 2 16.3432 16.8093 2.72897 -9.33108 7.61853 14.7037
-189 2 16.7914 17.2408 1.28765 -16.0156 -28.1785 20.3541
-190 1 0.157471 4.87182 3.99278 -9.81132 22.7056 -3.03191
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-195 2 2.48786 15.9266 15.1702 1.40562 1.39337 -6.33902
-196 1 1.10637 14.6846 9.51596 31.8836 22.2572 14.4694
-197 2 2.01065 14.9183 9.89233 -34.4229 -12.9306 -18.6629
-198 2 1.03031 13.7317 9.56194 1.94445 -7.79278 4.16037
-199 1 13.55 16.5172 11.5597 10.1041 14.0808 -3.72584
-200 2 13.3442 17.2549 10.9555 -5.19335 -6.01443 7.16005
-201 2 13.1025 15.7566 11.183 -9.96101 -8.306 -1.961
-202 1 4.75563 1.55237 0.702796 10.3802 -26.0161 11.0265
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-204 2 4.14265 0.839056 1.00315 4.15161 14.819 -1.07901
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-210 2 12.3655 9.96172 4.28712 17.4192 -2.53267 8.67839
-211 1 8.18359 12.1636 3.86104 -21.222 -14.272 -14.5003
-212 2 9.05859 12.5239 4.0446 -0.40723 6.23371 14.3883
-213 2 7.56046 12.2135 4.62832 23.1203 4.46306 -6.77507
-214 1 14.593 4.04535 3.38111 7.28555 -5.40785 -19.1504
-215 2 15.2127 4.15408 4.10794 5.52844 2.67895 3.03112
-216 2 13.7536 4.35259 3.70606 -13.9578 6.65801 6.31365
-217 1 5.72323 1.65443 7.61073 34.4 15.7962 37.2038
-218 2 5.13785 1.03104 8.01585 -19.7408 -11.9782 7.15973
-219 2 5.42676 1.78462 6.74294 -17.7695 -4.7826 -52.6001
-220 1 17.8873 1.06414 4.83181 6.8154 -0.232455 -4.71432
-221 2 18.4369 1.21178 4.04718 -2.79964 -1.76243 2.38037
-222 2 18.3376 1.55744 5.53048 -5.83965 -0.882229 4.9581
-223 1 6.85055 9.23648 4.54341 6.32277 -8.10519 -4.82585
-224 2 6.75809 9.38079 5.49182 3.88959 4.29486 1.07151
-225 2 7.79379 9.02149 4.39148 -10.7358 1.98669 4.12637
-226 1 2.55801 14.782 2.06648 -8.35029 -12.2797 -25.7867
-227 2 3.24533 14.7191 2.71695 15.3489 0.778658 13.055
-228 2 2.98421 14.5338 1.22242 -9.03529 10.4097 12.3511
-229 1 17.2667 12.9721 13.1114 -20.9369 36.2303 -2.57416
-230 2 16.4188 13.4451 13.3365 18.5804 -22.1292 -0.415694
-231 2 17.7749 13.7311 12.7641 -0.529191 -13.9074 0.965338
-232 1 14.8416 10.5583 1.56689 -2.78575 22.6182 14.2458
-233 2 15.4799 11.2066 1.96334 -16.8252 -10.4846 -9.71145
-234 2 13.9405 10.9259 1.71943 20.5685 -8.6057 -5.43477
-235 1 5.6352 6.7176 4.51351 -9.14706 -11.8638 3.15016
-236 2 6.0003 7.60062 4.53525 2.53301 15.852 -6.04122
-237 2 6.16933 6.24394 5.16122 6.25334 -1.18144 -1.3834
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-510 2 0.949026 2.32684 8.06684 4.15829 -4.72879 9.31366
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-519 2 8.22261 12.6161 7.58551 34.0094 -0.937982 16.6367
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-522 2 1.70002 2.22125 3.28253 11.7483 7.29404 14.7886
-523 1 4.17339 15.1305 9.84913 -14.3711 5.0779 2.99988
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-528 2 7.65338 3.03331 14.2573 -5.05472 -19.0282 8.30824
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-533 2 9.89167 2.00033 12.2018 7.6523 15.7956 13.7679
-534 2 9.26985 3.25658 12.875 1.66072 1.15674 0.355625
-535 1 2.93978 8.85687 13.107 17.7725 7.3386 -7.69378
-536 2 3.37522 9.71823 12.8547 -12.3312 -24.1388 6.15133
-537 2 3.67473 8.22279 13.2377 -8.38529 8.44125 1.12687
-538 1 3.27106 8.61507 3.79074 -8.49716 -38.7584 59.7131
-539 2 3.66196 9.22584 3.22278 26.3747 36.1018 -32.8858
-540 2 3.70281 8.77413 4.67945 -18.9434 -3.96308 -29.2422
-541 1 5.92777 7.2521 8.64891 -10.8881 -6.62505 3.42768
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-543 2 5.07694 7.48175 9.0605 5.83384 2.94932 1.14829
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-546 2 15.1034 1.73075 0.884031 8.80659 10.9019 15.543
-547 1 8.66156 14.9913 0.655877 15.6167 -4.79217 23.7466
-548 2 9.42437 14.9505 1.28455 -14.0351 0.988592 -13.753
-549 2 7.99981 14.403 1.0655 -3.22335 6.28365 -6.24421
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-551 2 14.775 0.932663 6.69065 9.74374 4.52972 3.50353
-552 2 14.8641 2.16562 7.57814 -1.0399 11.0322 0.525673
-553 1 4.92475 12.8978 18.4559 2.19674 -3.23744 10.1082
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-555 2 5.70033 13.1343 17.9365 -0.0827318 6.23371 -0.0935372
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-557 2 15.8142 9.23534 17.405 -7.78496 -12.8196 8.73029
-558 2 15.2566 9.31777 0.164984 -6.85428 -0.586954 10.5179
-559 1 12.0126 3.13082 18.276 9.47145 -1.72319 12.159
-560 2 12.2482 3.16999 0.564179 -5.55591 0.644277 0.165862
-561 2 12.5655 2.41012 17.9461 -5.90061 -0.236568 -11.7395
-562 1 13.2006 12.6959 5.14014 6.0546 -4.02499 4.06103
-563 2 13.6294 11.8271 5.0147 -6.69767 7.2237 -2.15456
-564 2 13.3727 12.9234 6.07289 -1.67526 -4.52376 -7.3865
-565 1 6.1651 7.14436 0.195504 -22.0894 -12.2339 1.18179
-566 2 6.12052 8.09409 18.9477 10.183 13.9972 -1.43251
-567 2 5.2591 6.87987 0.448218 12.567 -4.05161 -1.41715
-568 1 17.6881 15.878 14.8655 -1.85909 5.77814 22.6605
-569 2 16.7739 16.1608 15.0761 11.3822 -6.39517 -19.8211
-570 2 17.8371 15.675 13.9293 -11.1648 4.64831 -4.02463
-571 1 13.1067 0.88062 16.8301 -1.16362 5.09418 6.26073
-572 2 14.0188 0.56665 16.8428 4.80395 1.33473 -1.08149
-573 2 12.5822 18.7235 16.7479 -0.784604 -6.20947 -5.79489
-574 1 10.8701 14.5014 7.48366 30.6398 4.5327 -13.288
-575 2 10.1924 13.8927 7.76637 -8.27046 -6.89901 6.40521
-576 2 11.688 13.9665 7.40985 -13.0568 5.23738 5.47236
-577 1 17.7216 8.3975 2.13341 -5.03714 18.392 15.6468
-578 2 16.8261 8.35978 2.51012 1.26608 -2.81583 -3.60077
-579 2 17.7343 7.78208 1.41002 -5.68948 -14.3091 -15.2975
-580 1 12.4651 7.83121 2.02849 6.21002 21.8293 -0.701234
-581 2 12.2371 8.77742 1.88873 1.61752 -16.1639 -0.0618129
-582 2 12.1801 7.35781 1.23988 -4.06145 -2.69746 -4.32972
-583 1 11.9912 14.5504 10.3779 26.255 2.08103 -27.6641
-584 2 12.3772 14.5828 9.46952 -12.6474 -4.22617 24.8662
-585 2 11.0517 14.669 10.2537 -15.8484 3.20565 2.09431
-586 1 6.76727 6.87556 15.5462 0.393734 11.8444 22.477
-587 2 7.69535 7.12306 15.3658 -7.56189 -7.86407 -0.973014
-588 2 6.54154 7.32616 16.388 3.13619 -10.9433 -13.6985
-589 1 7.93405 4.43454 13.181 3.70457 37.9343 33.3332
-590 2 7.23909 4.66367 12.5613 -7.79541 1.00974 -8.53955
-591 2 7.95717 5.24214 13.788 5.6586 -32.0049 -23.1645
-592 1 13.3208 12.2124 14.3278 -1.85908 1.78375 8.34338
-593 2 13.1627 11.2597 14.246 -0.36998 0.633125 0.823702
-594 2 13.6236 12.4909 13.4584 3.579 0.31603 -3.71376
-595 1 14.5678 9.48203 7.30395 8.22624 -5.55489 -6.16459
-596 2 15.3274 10.0218 7.53849 6.73854 1.05081 2.13221
-597 2 13.8344 9.86252 7.77014 -14.2105 5.15772 9.40205
-598 1 12.6689 16.8584 3.2838 3.32354 22.4122 -6.02395
-599 2 12.8251 17.4603 4.02708 -0.185303 -8.85949 -0.0347213
-600 2 12.7374 17.4469 2.50984 -1.71014 -6.46341 4.85536
-601 1 0.984375 7.0735 17.3432 34.0501 -3.91376 2.11413
-602 2 0.125246 6.96907 17.7347 -25.3968 2.18392 3.09576
-603 2 0.950307 7.67775 16.5933 -9.77339 5.8232 -4.41721
-604 1 13.0022 4.84407 15.777 5.081 -10.3329 -5.56354
-605 2 13.7485 4.25418 15.5901 -10.0146 -2.33354 7.04552
-606 2 13.4521 5.67804 15.8535 -1.12386 24.7122 1.66863
-607 1 2.36131 3.40053 5.10919 -9.6311 -14.0051 -9.38531
-608 2 1.85776 3.14724 5.88615 -5.89279 -11.6191 4.05299
-609 2 2.64546 4.27356 5.34111 14.5219 19.3293 2.74972
-610 1 8.16093 10.9198 13.7208 -5.48668 -10.5203 36.1407
-611 2 8.01338 10.5218 14.6488 11.4544 18.6016 -43.3573
-612 2 8.9553 10.5154 13.3405 3.89898 -1.19123 3.66799
-613 1 13.0685 1.50992 13.279 -14.1832 25.7313 -25.8855
-614 2 13.6244 1.50815 12.4613 -6.9447 -4.36872 19.5281
-615 2 12.4297 2.25673 13.1075 20.3356 -25.0236 11.2619
-616 1 6.62047 13.6375 2.07221 -5.18984 1.0977 1.00923
-617 2 6.01355 14.0796 2.67998 -4.17105 4.32933 -3.39809
-618 2 7.10668 13.0566 2.65885 8.90022 -6.51269 2.26225
-619 1 15.8066 6.3469 12.5124 13.7748 11.2213 20.1038
-620 2 16.2844 6.87459 11.8544 0.57451 -1.64399 2.92177
-621 2 16.2805 6.52872 13.3684 -12.0243 -5.9969 -18.7155
-622 1 16.7622 0.649503 9.5351 11.3629 -0.534141 16.2257
-623 2 16.8233 18.3334 9.63984 -7.20854 -2.096 2.62458
-624 2 16.3504 0.825019 8.69009 -8.20455 0.909068 -17.3039
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-626 2 5.37204 11.4355 8.7099 -18.5694 3.37101 8.66714
-627 2 6.52549 10.7898 8.06052 6.85938 7.24602 -7.48704
-628 1 2.80718 8.60686 0.397493 -27.1124 -12.7057 -15.0387
-629 2 2.16203 8.12721 18.4284 20.3601 19.9434 23.0266
-630 2 2.28863 9.2379 0.937046 1.66532 -5.5958 -10.4069
-631 1 10.1061 10.2794 6.574 -2.68384 6.39054 8.98367
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-634 1 6.84319 15.7735 6.74802 2.92919 -7.52667 3.13791
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-637 1 6.59004 12.8453 5.92771 5.9232 5.70246 -10.7633
-638 2 6.81648 13.7523 6.14266 -3.08056 9.02497 3.95142
-639 2 6.18071 12.4806 6.71128 -2.95494 -1.85994 5.08984
-640 1 16.7187 12.5557 9.81602 -6.97981 -8.42056 3.44329
-641 2 16.7367 11.9049 9.10465 3.04519 -4.31121 0.702836
-642 2 17.0063 13.3635 9.40922 2.88649 12.8114 -1.84814
-643 1 6.30344 2.78963 2.73877 -9.04367 -13.9111 -2.70816
-644 2 6.4136 3.72217 2.50807 2.58545 1.58307 -3.30667
-645 2 5.8765 2.3355 1.98292 3.38351 11.0448 5.4768
-646 1 10.696 2.92954 3.25253 -4.78239 0.546409 -3.48797
-647 2 10.285 3.77274 3.47459 -3.26512 -0.523652 -3.33277
-648 2 10.2907 2.61783 2.41902 1.90367 1.74508 6.25714
-ITEM: TIMESTEP
-100
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.7952 6.55188 17.82 -14.0925 -19.7636 -3.75378
-2 2 7.88023 6.44026 18.1695 19.5523 6.07432 -5.80163
-3 2 8.99571 5.7855 17.2401 -2.64216 11.7935 9.74201
-4 1 0.13387 8.39658 6.71777 11.0686 -17.0219 51.8315
-5 2 0.297964 8.15416 5.82611 3.65759 -8.78146 -34.4276
-6 2 0.663997 7.73523 7.26654 -21.1289 27.238 -19.6589
-7 1 8.71966 0.469223 7.04147 6.63626 1.40123 -3.67752
-8 2 9.62406 0.435013 6.6778 -11.0722 1.83914 2.93454
-9 2 8.2146 0.970711 6.38506 4.19741 -2.20649 2.49068
-10 1 6.44826 1.6863 11.7796 22.1018 -16.0737 -10.0998
-11 2 5.81214 2.23354 12.2013 -20.9633 15.3476 12.0772
-12 2 6.02072 0.836228 11.6256 -4.8988 -3.15305 -3.34718
-13 1 6.89097 5.45035 2.38694 -14.0878 18.1315 0.804401
-14 2 6.23022 6.01625 2.92115 27.2653 -21.4077 -23.7527
-15 2 6.91491 5.77412 1.45583 -9.40281 2.39732 25.4334
-16 1 16.2334 10.2315 16.0664 1.22095 -12.8583 -8.35396
-17 2 17.1105 10.2758 15.679 0.521344 2.88453 0.293596
-18 2 15.9464 11.1361 16.1778 -3.48259 10.2735 3.78324
-19 1 10.8573 15.0007 2.35193 -8.17785 -20.274 -7.01899
-20 2 10.8024 14.5151 3.19219 -3.98998 0.859093 -1.88791
-21 2 11.3201 15.8014 2.5578 8.92048 16.4226 10.3474
-22 1 17.1726 8.21805 11.024 14.0848 -19.0512 -23.2094
-23 2 16.691 8.91369 11.4632 -8.36385 12.6057 9.94503
-24 2 17.8921 8.64427 10.518 -5.71892 -0.131476 8.97419
-25 1 14.5956 15.9799 16.3132 20.7515 -13.8502 3.42179
-26 2 13.7469 16.3872 16.1713 -21.6627 3.23661 7.28294
-27 2 14.5521 15.3865 17.0935 -1.40849 8.21009 -3.21798
-28 1 12.1509 13.2395 0.573493 6.57205 3.5904 2.72349
-29 2 11.837 13.3986 18.3303 -3.80405 -1.74926 -15.723
-30 2 11.7012 13.9105 1.09717 -2.12612 0.929616 9.94365
-31 1 9.32377 5.48511 3.80515 37.2224 0.919853 24.8976
-32 2 8.88878 5.295 4.65312 -11.8166 2.00864 -7.28102
-33 2 8.70235 5.44743 3.10202 -35.0307 -2.6733 -15.0358
-34 1 1.53449 3.88906 11.5762 -21.4592 42.8438 -26.3691
-35 2 1.39761 4.77552 11.9865 7.05639 -9.88004 -9.22537
-36 2 1.89707 3.34621 12.2331 21.1403 -27.4328 37.6181
-37 1 2.11621 6.94729 8.0812 -5.52003 -16.2776 -1.04121
-38 2 2.5746 7.45442 8.7366 8.45236 15.6822 11.2536
-39 2 2.08388 6.07661 8.50513 -4.57751 -6.44388 -7.47435
-40 1 5.24695 4.43578 7.8028 -6.30612 26.2857 -2.69952
-41 2 5.36677 3.49844 7.65426 0.215716 -12.5366 -1.65761
-42 2 4.56392 4.76953 7.18377 10.1949 -9.65667 2.91339
-43 1 3.43524 2.88686 17.4376 -21.7675 5.87472 14.6558
-44 2 3.90981 3.17382 16.6701 17.8952 10.4272 -14.0542
-45 2 2.87759 3.6541 17.6984 8.18662 -9.04753 2.1829
-46 1 7.55778 5.57378 6.15352 3.99821 9.40639 19.9011
-47 2 8.12518 6.20749 6.66299 -12.9927 -14.0765 -9.88952
-48 2 6.98227 5.15891 6.82729 7.75312 -1.10557 -10.9113
-49 1 9.77611 7.00478 12.0482 -6.90333 -2.64414 -8.04886
-50 2 10.0224 6.11753 11.7611 0.642082 2.81741 -0.891425
-51 2 9.0843 7.2891 11.4183 2.80801 -0.947675 5.79882
-52 1 14.1423 3.90191 8.16294 -23.6925 4.35767 -24.2753
-53 2 13.5235 4.53411 7.72337 18.2577 -11.8103 7.89417
-54 2 14.4024 4.31063 8.97869 6.95814 7.70003 16.5888
-55 1 4.54437 17.2359 3.8519 4.03565 10.1791 3.31349
-56 2 5.34213 17.7268 4.08304 4.36901 -6.62302 -0.267376
-57 2 4.17051 17.7127 3.09453 -6.96766 -2.87365 4.53203
-58 1 16.1339 16.4921 10.5971 24.4543 -12.0388 -34.7313
-59 2 15.4578 16.6815 11.2098 -23.1752 5.77424 26.3474
-60 2 15.6745 15.9439 9.92709 9.81353 9.26167 7.23238
-61 1 1.98282 4.87023 -0.0102057 11.328 -31.2723 15.691
-62 2 2.56866 5.25094 0.666382 -3.10152 5.14206 -1.69339
-63 2 1.65849 5.5885 18.1127 -8.58794 22.0564 -11.6074
-64 1 11.0975 13.3336 16.4568 21.334 -26.4555 -13.6253
-65 2 10.7319 12.43 16.5661 -7.83355 14.7592 4.38577
-66 2 11.7328 13.1734 15.7328 -3.59268 8.82171 6.12988
-67 1 9.983 10.9188 16.8195 21.8027 -17.9597 14.5818
-68 2 10.5015 10.1139 17.0687 -12.258 16.9146 -11.8156
-69 2 9.08607 10.6082 16.6912 -8.94921 1.38614 -3.26281
-70 1 11.9148 17.5563 13.4787 -11.9158 -12.5975 -1.23623
-71 2 12.5676 17.2101 12.8515 -0.0246338 2.67811 4.16536
-72 2 12.0003 18.5089 13.4756 8.75914 10.3848 -3.31648
-73 1 6.43245 9.54572 12.2957 1.63429 -3.34072 -14.2423
-74 2 7.08046 9.15867 11.6656 -10.0512 7.63496 6.98562
-75 2 6.90317 10.1892 12.8448 2.76093 -9.73394 -7.4892
-76 1 16.2985 12.7819 2.78073 -6.76278 9.02259 -0.251856
-77 2 17.1507 13.1937 2.56739 -3.11425 -2.92719 1.79117
-78 2 15.6658 13.5347 2.78258 7.1706 -12.5209 -0.796151
-79 1 0.705375 12.7757 5.80641 -31.4327 0.785322 -26.0818
-80 2 0.964058 12.7408 4.86595 9.86444 -3.28161 8.94612
-81 2 18.3663 12.6813 5.72517 19.7421 -2.33124 11.5636
-82 1 5.30386 16.3127 18.466 5.80758 -1.43031 -6.37222
-83 2 5.80257 15.6526 17.9366 -5.42534 13.184 13.7491
-84 2 5.92544 16.7092 0.45256 -3.43112 -6.46136 -2.11967
-85 1 0.781035 7.63768 4.09742 11.023 -5.93732 13.9838
-86 2 0.258202 7.96457 3.37539 -14.755 3.95315 -10.1558
-87 2 1.66078 7.97253 3.8829 3.26007 -0.00880383 4.41534
-88 1 3.24417 9.16605 6.56429 -20.4701 -14.3326 2.83801
-89 2 3.57159 8.65908 7.31953 1.49107 7.58135 -6.52778
-90 2 2.30098 8.88971 6.4655 20.5558 12.7829 2.43715
-91 1 7.26627 10.4004 16.2591 -15.7562 -6.32656 27.9079
-92 2 6.82075 11.2368 16.4586 5.73239 -2.42146 -6.93429
-93 2 6.93167 9.82605 16.9811 6.22417 8.86745 -10.8084
-94 1 10.9892 0.849679 5.07849 4.12027 -5.76689 -13.93
-95 2 11.0513 1.64213 4.53259 0.725375 9.02843 9.39609
-96 2 10.6504 0.238952 4.4041 -0.868918 -3.08012 11.6628
-97 1 4.18223 2.98976 13.1617 1.80285 -9.79496 -4.9743
-98 2 4.46754 3.28562 14.0477 -4.0491 -7.36491 -7.89898
-99 2 4.03841 2.01285 13.1683 3.67857 16.3758 11.7633
-100 1 8.4888 10.2856 1.85141 10.3375 -10.6918 -8.28538
-101 2 8.43451 10.9691 2.52904 -3.58901 -0.686288 7.94652
-102 2 8.82874 9.48425 2.29142 -6.1923 10.8646 1.43904
-103 1 10.2336 1.64305 15.4458 -13.2429 9.10796 4.38269
-104 2 11.1732 1.63861 15.572 16.9305 -2.55664 -1.17381
-105 2 10.0536 2.05804 14.5895 6.55462 -3.46994 -1.37038
-106 1 2.58993 12.7242 7.97336 -7.23425 -8.94691 3.8681
-107 2 3.01571 13.5704 7.82234 5.57764 5.06786 -6.45979
-108 2 1.98486 12.5774 7.23174 0.806159 4.05811 0.362671
-109 1 3.90685 11.8307 5.02738 -19.955 -7.05304 -0.3571
-110 2 3.70751 11.1281 5.68153 3.09094 12.242 -8.4391
-111 2 3.06715 12.0092 4.53628 19.8771 -7.15241 7.2697
-112 1 6.7679 14.5791 16.9276 2.77817 -6.983 11.0716
-113 2 7.71708 14.7379 16.9268 0.980214 1.28706 0.809355
-114 2 6.44853 14.8723 16.076 -0.709014 -5.22289 -12.1565
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diff --git a/examples/amoeba/dump.water_box.hippo.1.test b/examples/amoeba/dump.water_box.hippo.1.test
deleted file mode 100644
index 33463a3a5d..0000000000
--- a/examples/amoeba/dump.water_box.hippo.1.test
+++ /dev/null
@@ -1,7227 +0,0 @@
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-522 2 1.89031 2.22344 3.73293 6.76618 11.1556 -0.474465
-523 1 4.13907 15.1156 9.62039 -21.6353 8.89781 12.928
-524 2 4.07003 15.1439 8.65747 6.73796 -2.17255 1.87071
-525 2 4.96029 14.7006 9.86457 13.8731 -5.89958 -3.36363
-526 1 7.17628 2.17866 14.5671 10.1969 15.6665 0.500505
-527 2 6.99528 1.68402 13.7698 -5.58163 -4.27811 -6.1139
-528 2 7.62131 2.98432 14.249 -3.31044 -9.5634 8.35677
-529 1 18.6082 14.7131 2.1481 32.6395 -16.0207 -3.46113
-530 2 0.838003 15.1297 2.25966 -5.15041 -8.02703 -3.38947
-531 2 17.988 15.3544 2.42675 -27.9684 22.1971 4.74449
-532 1 9.94138 2.79524 12.9422 16.7157 -19.9527 -5.96647
-533 2 9.79404 2.1456 12.2228 -2.63367 12.9584 8.66897
-534 2 9.17835 3.36299 13.0326 -7.96092 5.51528 -6.54514
-535 1 2.80444 8.90955 13.0076 -17.7822 -13.1167 0.317539
-536 2 3.06361 9.80599 12.872 10.5962 22.9278 -4.25378
-537 2 3.5122 8.48618 13.4775 15.1932 -9.60442 7.00981
-538 1 3.236 8.3574 3.63664 -2.86765 -22.2709 68.2353
-539 2 3.45085 9.0718 3.07326 14.564 28.9211 -13.7717
-540 2 3.47645 8.58669 4.60794 -11.4307 -4.68562 -51.1711
-541 1 5.62853 7.18594 8.51094 8.63755 21.4894 2.16978
-542 2 5.46784 6.31815 8.13889 -3.95344 -9.53044 10.3317
-543 2 4.96415 7.47792 9.15047 -3.24726 -12.0183 -2.29801
-544 1 14.8757 1.26039 2.01768 8.95967 6.82752 -28.1452
-545 2 14.9353 2.01952 2.56559 -6.40438 15.8227 28.9683
-546 2 15.2784 1.60993 1.21235 -4.35761 -14.1118 -5.79377
-547 1 8.22892 15.2012 0.850139 10.8537 -12.6178 7.38979
-548 2 9.02213 14.9338 1.33488 2.38301 14.3333 -0.830013
-549 2 7.55366 14.6663 1.27665 -9.08858 2.03607 -6.2405
-550 1 15.6387 1.34587 7.23673 -38.2068 -12.1482 -8.38322
-551 2 14.9277 0.724731 6.91269 26.6184 17.4884 8.18161
-552 2 15.1173 2.1119 7.53894 10.4663 -3.86302 -4.52487
-553 1 4.90142 13.0959 18.5232 17.6249 -4.01801 23.9701
-554 2 5.32755 13.082 0.76977 -10.7656 0.632793 -19.6876
-555 2 5.44764 13.7122 18.0259 0.499955 -3.74815 -4.96885
-556 1 15.3368 8.46948 18.1479 21.2409 26.352 -19.7425
-557 2 15.8061 9.12264 17.5623 -15.5364 -21.5252 11.6976
-558 2 15.3318 8.91689 0.353875 -5.84476 0.442576 5.05054
-559 1 12.0708 3.01842 18.3809 -8.91332 38.2285 -17.9492
-560 2 11.9316 2.65996 0.60646 7.08072 -18.979 4.32412
-561 2 12.6022 2.47389 17.7995 4.78982 -18.1658 8.07002
-562 1 13.2139 12.6752 5.17768 -9.57044 10.0795 -9.57129
-563 2 13.7464 12.0348 4.69253 1.60656 -5.44915 8.62561
-564 2 13.2564 12.5123 6.11793 10.4898 -3.48459 7.66387
-565 1 6.05443 7.0356 0.031519 0.0605761 -19.9038 6.17744
-566 2 5.93935 7.95118 18.5019 3.71712 34.2187 -1.98634
-567 2 5.39095 6.86665 0.702638 -7.83388 -10.1683 0.476271
-568 1 17.7528 16.0276 15.0213 -25.9758 6.2762 6.79882
-569 2 16.9476 16.5457 15.105 3.54626 -1.67183 20.5845
-570 2 17.7479 16.0055 14.0813 22.8568 -13.146 -30.1028
-571 1 13.196 0.994907 16.5363 6.37162 1.07879 13.9702
-572 2 14.1481 0.997912 16.7614 -14.4757 -4.73392 -6.84542
-573 2 12.8833 0.094199 16.7238 3.07394 5.84273 -8.05351
-574 1 11.1253 14.5647 7.20271 13.6513 20.7581 -19.5035
-575 2 10.4007 14.3183 7.72981 -32.979 -9.13798 24.3252
-576 2 11.7186 13.8255 7.26943 15.8912 -3.80541 2.99114
-577 1 17.5081 8.62849 2.08107 17.5857 37.593 18.6886
-578 2 16.6801 8.63471 2.55495 -11.5266 -11.0229 1.73392
-579 2 17.5233 7.88242 1.516 -4.85302 -28.502 -20.2632
-580 1 12.3547 8.01168 2.02213 2.8693 7.47745 -2.1033
-581 2 12.2384 8.8582 1.54611 -1.5199 -14.1485 9.25757
-582 2 11.9739 7.3152 1.48261 -4.60849 0.564674 -12.802
-583 1 11.8761 14.6165 10.3364 -1.28632 -27.1744 -11.0444
-584 2 12.1004 13.7873 9.81464 -15.5434 34.4502 21.6186
-585 2 10.8993 14.6888 10.473 22.8986 -6.0814 -12.7032
-586 1 6.89524 7.05211 15.6117 2.70483 5.93472 10.8866
-587 2 7.81004 7.26536 15.3122 -19.1207 -0.823892 9.8847
-588 2 6.66676 7.54167 16.4408 15.3743 -10.0989 -25.4065
-589 1 8.00326 4.73593 13.4743 46.2088 18.1039 21.0673
-590 2 7.23337 4.7302 12.9572 -37.1051 2.19442 -26.1447
-591 2 8.40671 5.62958 13.343 -9.63909 -26.9075 5.20654
-592 1 13.4128 12.1818 14.2522 -5.46405 -2.8504 7.05596
-593 2 12.9414 11.3292 14.2657 10.1901 3.29349 -5.65079
-594 2 13.7875 12.315 13.3696 -1.58979 -2.51674 3.72795
-595 1 14.8395 9.42189 7.30548 -10.1492 -33.0314 -14.9507
-596 2 15.7087 9.765 7.42505 18.3001 17.1245 4.25051
-597 2 14.2269 10.0768 7.57319 -16.3703 19.68 11.0075
-598 1 12.6526 17.0686 3.07252 -25.5483 38.6692 13.4046
-599 2 12.8376 17.5237 3.93373 3.7914 -19.7635 -24.6942
-600 2 11.9913 17.6958 2.63477 29.3498 -30.5169 14.5322
-601 1 1.15545 7.13838 17.4647 -1.30818 10.8795 -24.4228
-602 2 0.330359 7.36323 17.9184 3.51096 -10.352 -1.0007
-603 2 1.05514 7.47868 16.5422 2.6229 -4.15873 21.1004
-604 1 12.7562 5.15096 15.6457 46.9745 -3.15458 16.4241
-605 2 13.4512 4.55662 16.0315 -23.8856 11.8204 -16.5269
-606 2 13.2414 6.00335 15.5788 -13.869 -10.6853 0.37407
-607 1 2.53993 3.38757 4.97618 -24.4059 44.0626 48.9955
-608 2 1.7609 3.18232 5.58922 29.5313 1.39757 -24.0522
-609 2 2.84154 4.31546 5.27885 -6.94106 -48.8689 -12.2378
-610 1 8.33186 11.2983 13.4548 -25.447 4.99647 44.923
-611 2 8.4244 11.0562 14.4444 7.04045 1.38295 -54.395
-612 2 8.91168 10.8786 12.8197 20.7237 -12.5345 14.2107
-613 1 12.8689 1.31514 13.3384 4.70567 59.9078 -15.5432
-614 2 13.42 1.58034 12.5659 -9.46235 -19.1343 13.2352
-615 2 12.4231 2.17844 13.5496 8.70338 -32.6779 -3.58081
-616 1 6.34008 13.7169 2.14963 -19.3306 -6.11379 22.757
-617 2 5.63978 13.877 2.82959 17.9638 4.85668 -21.8758
-618 2 6.88351 13.0442 2.56282 8.57629 -2.48731 -1.94932
-619 1 15.9206 6.61444 12.7992 -23.3103 -26.3741 2.68057
-620 2 16.3106 7.25195 12.2393 16.9755 20.6681 -18.7226
-621 2 16.4213 6.59661 13.608 7.79648 1.05266 12.4236
-622 1 16.8298 0.712824 9.59482 4.79811 -22.8344 -3.47194
-623 2 16.8791 18.3713 9.72616 -6.98639 26.8255 -1.99774
-624 2 16.5452 0.8605 8.67269 -2.39382 -2.67689 10.2173
-625 1 6.14624 11.7631 8.37671 0.189841 -56.9827 6.97012
-626 2 5.32447 11.4591 8.84151 16.7156 13.8425 -13.046
-627 2 6.64226 10.8931 8.20176 -19.0535 39.3101 2.14415
-628 1 2.88754 8.61261 0.453821 12.2401 -11.553 -23.675
-629 2 2.45212 8.04764 18.3917 -4.84247 31.247 26.7064
-630 2 2.34875 9.28564 0.895642 -13.4946 -8.81401 -13.4914
-631 1 10.1674 10.4623 6.50123 4.87464 -2.88608 -13.8248
-632 2 10.6087 9.69731 6.89122 -0.620763 2.00125 4.93232
-633 2 10.4694 10.4636 5.56932 -5.34739 2.02001 15.3519
-634 1 6.7142 15.6951 6.55167 22.995 7.84961 12.6004
-635 2 7.14328 16.1838 7.27089 -9.73558 -8.55589 0.364412
-636 2 7.21237 16.006 5.79102 -10.9792 5.43097 -10.3878
-637 1 6.445 13.1807 5.57797 -3.32019 -20.8794 2.06608
-638 2 6.7301 13.9465 6.07331 -1.80129 7.88671 5.96843
-639 2 6.09943 12.5433 6.22286 1.13913 6.90777 -2.85329
-640 1 16.8242 12.5629 9.83758 3.36613 -21.9924 0.476486
-641 2 16.9985 11.8651 9.16533 -5.29916 18.5903 6.02329
-642 2 16.5644 13.3844 9.42716 1.61266 3.35571 -10.8679
-643 1 6.03738 2.95058 2.86354 -7.51536 -24.4327 -2.00067
-644 2 6.40977 3.757 2.57075 14.9417 32.1903 -3.64532
-645 2 5.57703 2.61747 2.09059 -4.23441 -8.07329 -3.19257
-646 1 10.9114 3.33767 3.30112 3.4906 -2.16377 5.30702
-647 2 10.297 4.02722 3.58926 -1.61521 -6.66566 -5.52383
-648 2 10.5127 2.84524 2.57795 -5.77666 1.81375 -3.43243
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.68194 7.08301 17.95 -9.31723 -4.61569 5.17534
-2 2 7.78696 6.81626 18.2438 14.604 4.05464 -8.83536
-3 2 8.80373 6.759 17.0506 -2.23465 -3.10488 4.80291
-4 1 18.5422 8.2512 6.84005 -1.85374 20.2636 49.1182
-5 2 0.133718 7.9438 5.98823 13.4692 -17.0673 -32.1853
-6 2 0.402402 7.78616 7.5434 -4.29735 0.835788 -17.7519
-7 1 8.38516 18.5522 6.81414 18.1861 9.65042 -3.37417
-8 2 9.3349 0.126592 6.72298 -16.1755 -3.42506 1.43069
-9 2 7.92248 0.594936 6.31239 0.819355 -0.881225 3.09059
-10 1 6.59178 1.84314 11.71 32.0023 -4.98621 -11.2566
-11 2 5.89352 2.36713 12.0513 -24.1224 14.8358 13.0259
-12 2 6.19214 1.0378 11.3953 -8.69892 -12.638 -2.90229
-13 1 7.13386 5.75674 2.33026 -14.5408 0.616599 17.9391
-14 2 6.48306 6.1089 3.01881 22.5383 -2.3727 -34.6055
-15 2 7.09544 6.2305 1.47237 -10.8297 -1.47351 21.389
-16 1 16.2171 10.1491 16.1328 -28.1801 3.24526 14.6911
-17 2 17.0032 10.2274 15.6211 19.8027 8.68317 -10.1896
-18 2 15.8342 11.0337 16.2804 9.6716 -6.93987 -4.62354
-19 1 10.6069 15.0266 2.30703 -4.98248 -17.7421 -7.27467
-20 2 10.5595 14.4209 3.0573 0.524935 2.03122 3.93242
-21 2 11.0455 15.8043 2.63229 7.74565 12.2645 5.86516
-22 1 17.1614 8.24714 10.3877 8.07926 1.42828 6.48104
-23 2 16.5623 8.78009 10.9215 0.0316367 4.64377 2.31684
-24 2 17.9785 8.76022 10.2824 -6.97801 -4.40732 0.702868
-25 1 14.8935 15.8724 16.3278 20.2214 -7.01151 6.5945
-26 2 14.0152 16.2142 16.2283 -22.9266 5.478 3.03945
-27 2 14.9126 15.3591 17.1528 -4.85523 2.97165 -4.07838
-28 1 12.1655 13.3835 0.413391 7.36911 -14.3954 12.824
-29 2 12.1103 13.7323 18.1651 -6.85057 6.78658 -3.29346
-30 2 11.6807 13.9152 1.05851 -4.03153 8.23708 -7.75902
-31 1 9.27599 5.36662 4.05276 -29.4571 7.127 11.0843
-32 2 8.67176 5.26931 4.85064 22.4619 1.60875 -30.6294
-33 2 8.67539 5.53054 3.28716 9.26602 -4.36827 15.8404
-34 1 1.82909 4.27439 11.6483 -10.3032 26.7578 -2.81239
-35 2 1.73625 5.21877 11.9337 1.99226 -22.9368 -8.90994
-36 2 2.3645 3.83767 12.2983 6.89168 -8.93952 11.7704
-37 1 1.96701 6.83625 8.36791 0.700563 -10.6105 -3.76521
-38 2 2.46094 7.16371 9.10974 5.61647 13.7513 9.96296
-39 2 1.91553 5.8986 8.57777 -2.9792 -4.95164 -6.48224
-40 1 5.40472 4.39468 7.93775 -13.5219 -10.4794 -16.6571
-41 2 5.47247 3.43369 7.82443 4.19114 6.69916 9.09153
-42 2 4.75726 4.62849 7.24994 8.09624 5.59982 9.8174
-43 1 3.2394 2.92305 17.5474 -0.484589 33.1528 15.1222
-44 2 3.93082 3.31406 16.9898 -0.722116 -4.79924 0.441987
-45 2 2.93778 3.68549 18.1255 3.8058 -28.2307 -17.5498
-46 1 7.46921 5.27133 6.11017 -1.04832 -15.5011 48.3459
-47 2 7.90561 5.59719 6.92877 -0.90713 11.0324 -30.0179
-48 2 6.96076 4.54233 6.5205 0.0145083 12.7024 -20.8234
-49 1 9.7753 7.02229 11.9825 10.38 0.905424 28.7819
-50 2 10.3185 6.36588 11.5577 3.53671 -5.58238 -7.94156
-51 2 9.14507 7.32646 11.347 -14.6838 3.32198 -19.6076
-52 1 14.1071 3.54759 8.03608 -23.8038 4.02857 -21.7378
-53 2 13.5341 4.25359 7.68722 9.9361 -9.73972 0.838395
-54 2 14.4214 3.88758 8.85457 11.6 9.53944 21.926
-55 1 4.79933 17.2591 4.02624 -13.379 0.496236 -8.73431
-56 2 5.57386 17.851 4.10922 -16.5825 -9.69995 -7.24814
-57 2 4.20396 17.5018 3.27728 17.9024 3.63898 12.5287
-58 1 16.5033 16.6227 10.0525 8.55043 -2.52252 -17.4646
-59 2 16.0579 16.4137 10.8501 -12.2091 1.77219 28.6058
-60 2 15.9447 16.1927 9.39741 3.82195 1.69594 -5.2917
-61 1 1.95551 4.92482 0.485806 10.2127 4.96395 -0.662752
-62 2 2.54163 5.27617 1.19707 -10.7364 -3.48306 -18.9921
-63 2 1.87778 5.63364 18.4632 -0.0680824 -4.88148 10.5435
-64 1 11.8064 13.3616 16.2803 -11.2011 -32.854 -16.2783
-65 2 11.3068 12.5375 16.4476 0.201944 14.5536 10.5803
-66 2 12.2047 13.1237 15.424 4.38621 16.2025 8.43328
-67 1 10.1065 11.0626 16.9483 14.8798 -23.3813 0.89342
-68 2 10.5718 10.2022 17.1278 -15.1514 23.106 -6.44625
-69 2 9.22125 10.8281 16.6474 0.614925 -0.65596 2.44857
-70 1 11.7253 17.5378 13.4688 -9.94093 -22.0621 2.41868
-71 2 12.2582 16.9669 12.8891 0.443382 11.1567 2.15207
-72 2 12.0419 18.4322 13.3705 7.56806 8.72697 -4.32807
-73 1 6.34321 9.31538 12.2256 -11.115 -24.1278 -16.4431
-74 2 6.95505 8.9709 11.5438 -2.74015 10.4344 10.5225
-75 2 6.7633 9.99127 12.7388 17.4243 13.1424 4.46627
-76 1 16.2194 12.7233 2.70094 -4.61478 -5.953 2.95318
-77 2 17.0002 13.1906 2.44934 22.4693 3.83429 -6.00104
-78 2 15.5655 13.415 2.69545 -17.2672 7.42791 2.42646
-79 1 0.634553 12.563 5.85853 -28.5577 11.9856 -12.6208
-80 2 0.914444 12.5082 4.92832 1.43228 -1.32003 11.8657
-81 2 18.3286 12.8558 5.76638 29.2028 -10.3468 5.65715
-82 1 5.19236 16.3841 18.4962 26.3246 -0.931967 -7.14386
-83 2 5.89246 15.8922 18.0344 -14.3156 -2.38899 -1.49205
-84 2 5.72254 16.912 0.454606 -10.9177 5.22319 5.94171
-85 1 0.515157 7.6307 4.06432 40.0561 19.3507 -22.9165
-86 2 18.554 8.04388 3.41083 11.6748 -7.97607 10.9949
-87 2 1.4672 7.83805 3.73432 -48.6916 -7.92141 18.8197
-88 1 3.14333 8.89821 6.52388 -38.7347 7.47588 -5.16066
-89 2 3.55606 8.61579 7.33755 0.264066 -1.79724 4.80444
-90 2 2.15121 8.92424 6.67318 38.4004 -3.38228 -2.38687
-91 1 7.3156 10.3041 16.1747 -22.5262 4.44621 22.8692
-92 2 6.53394 10.4783 15.6406 9.03524 -0.350523 -4.2891
-93 2 6.93671 10.3234 17.0875 14.5541 -1.9474 -13.7178
-94 1 11.1094 1.06061 5.00017 -8.33223 -1.63593 -20.1003
-95 2 11.1653 1.90766 4.53999 7.02718 4.91961 9.72987
-96 2 10.7116 0.517103 4.29895 3.46448 -7.62041 12.1963
-97 1 4.44086 2.70257 13.2121 -8.76198 -6.25056 -12.8305
-98 2 4.61839 3.20254 14.0253 0.411253 -15.6801 0.294236
-99 2 4.37598 1.71769 13.3483 2.92355 28.3656 12.0639
-100 1 8.41481 10.0299 1.78755 2.58083 -12.9704 20.4417
-101 2 8.40154 10.6596 2.53141 -0.930044 -1.16348 -6.83089
-102 2 8.61337 9.15635 2.20556 -3.35942 21.7495 -11.7521
-103 1 10.5245 1.75336 15.553 -8.62776 -1.95945 -5.61675
-104 2 11.4377 1.70086 15.8172 12.2485 -3.82632 7.39579
-105 2 10.5516 1.84495 14.595 -9.16331 1.82149 -1.12185
-106 1 2.77042 12.9421 7.75317 -7.76237 -6.33315 7.0975
-107 2 3.33238 13.5624 7.27685 -2.67968 -0.352894 -3.41328
-108 2 2.03777 12.7029 7.16368 7.79305 2.46945 -1.53229
-109 1 3.64399 11.6862 5.32015 -16.8384 -12.8234 -6.75612
-110 2 3.34983 11.0669 6.0167 8.99611 10.2661 -11.4747
-111 2 2.85416 11.8487 4.76712 13.6242 -0.0526402 5.20338
-112 1 6.87773 14.4784 16.8504 -8.96924 2.55968 -2.39612
-113 2 7.58262 13.8601 16.6681 3.90388 -1.06505 3.99858
-114 2 6.56163 14.7581 15.9821 -2.66358 -1.99085 3.97159
-115 1 14.1744 14.5416 3.41044 10.3942 -0.651763 -8.74467
-116 2 13.655 15.3132 3.20132 -4.79611 11.1016 -3.67227
-117 2 13.7666 14.1672 4.18264 -6.53868 -10.5118 9.50782
-118 1 8.26761 18.1769 16.0723 60.4333 -9.62543 6.95109
-119 2 8.90915 17.473 16.3173 -32.2452 -3.35667 -3.16806
-120 2 8.92378 0.250762 16.016 -23.6515 10.2222 -7.97846
-121 1 4.73314 1.61844 4.90498 10.4838 29.1168 -20.5116
-122 2 3.92346 2.13642 5.08344 11.5633 -7.75976 -5.77828
-123 2 5.26159 2.15735 4.23518 -22.3286 -21.1319 29.8735
-124 1 15.1246 12.8394 16.4387 17.4381 -4.51065 31.9511
-125 2 14.6778 12.9897 17.2989 -1.10989 -1.43715 -21.8055
-126 2 14.5277 12.6911 15.7205 -25.4533 -1.78625 -11.0751
-127 1 15.7863 18.3852 16.7922 25.908 13.3822 31.678
-128 2 16.4574 18.6243 17.5189 -32.4234 -15.7026 -31.1655
-129 2 15.6278 17.4293 16.8067 2.01305 5.51074 5.25351
-130 1 1.13886 1.13555 16.5514 1.07915 19.6556 20.6288
-131 2 1.93696 1.57732 16.8903 -4.88731 -5.90564 -11.4186
-132 2 0.480719 1.50241 17.171 6.36092 -10.7053 -11.3623
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-648 2 10.4887 2.88551 2.55708 3.841 -3.98893 -4.96007
-ITEM: TIMESTEP
-20
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.69334 7.07477 17.9589 0.0661907 -8.15672 -5.93801
-2 2 7.76544 6.892 18.1438 2.06168 0.344835 4.67083
-3 2 8.87494 6.58302 17.1494 0.0923072 2.18051 2.08263
-4 1 18.5724 8.27759 6.8487 9.68108 -9.0135 5.9796
-5 2 0.0748736 7.96696 5.95521 0.0469709 2.78304 -15.7461
-6 2 0.399795 7.62446 7.38749 -2.21574 6.41883 6.02377
-7 1 8.4 18.5641 6.8134 3.87483 8.82198 -0.0595031
-8 2 9.32611 0.166963 6.70047 -3.24105 -1.28376 -0.166563
-9 2 7.89494 0.641414 6.41149 2.5055 -2.76566 0.153015
-10 1 6.59225 1.83896 11.6912 -0.275689 0.302437 5.80014
-11 2 5.92509 2.27303 12.2308 -4.07131 5.9643 -4.10931
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-540 2 3.38788 8.57936 4.60408 0.951973 1.27409 -22.7571
-541 1 5.6137 7.19416 8.52025 7.21613 5.80474 -6.44533
-542 2 5.78863 6.24316 8.52523 -9.99458 0.454093 3.85202
-543 2 5.0179 7.43184 9.24037 0.527922 -7.72891 3.36669
-544 1 14.8805 1.29251 2.00129 6.0675 21.6566 -5.88084
-545 2 14.8065 2.10545 2.50153 -6.7285 -1.94379 16.9269
-546 2 15.1655 1.66296 1.16284 -0.437229 -14.9075 -12.229
-547 1 8.26451 15.1933 0.836486 3.22704 -2.0235 12.9462
-548 2 8.92324 15.2163 1.54184 12.9519 -3.35665 -8.03315
-549 2 7.55879 14.6837 1.25205 -6.95241 0.364363 -7.46808
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-551 2 14.9596 0.769214 6.81661 10.6011 2.38946 3.65492
-552 2 15.1493 2.17629 7.38417 4.13791 -2.68619 2.35471
-553 1 4.93041 13.0764 18.5264 9.84655 1.48115 -2.02825
-554 2 5.35318 13.1968 0.744685 -3.49153 -1.64799 -2.34468
-555 2 5.56664 13.4414 17.8965 -2.33559 -1.35641 1.38511
-556 1 15.3557 8.48379 18.1448 0.204246 14.4785 -5.82183
-557 2 15.7265 9.09289 17.4831 -0.830936 -8.68367 1.885
-558 2 15.168 9.07051 0.245745 1.7123 -4.50429 2.39894
-559 1 12.0892 3.02993 18.3645 -15.9576 34.4498 -4.49703
-560 2 11.9769 2.60431 0.571005 13.6468 -16.1673 -1.05926
-561 2 12.5269 2.48004 17.7153 4.47893 -15.6345 5.41851
-562 1 13.2117 12.674 5.1931 -10.339 11.1011 -13.5125
-563 2 13.668 11.9204 4.80624 6.1285 -2.92776 7.79567
-564 2 13.4681 12.7869 6.11335 2.67539 -7.97004 0.458585
-565 1 6.0506 7.06933 0.0406962 1.31452 -3.72946 4.6718
-566 2 6.04306 7.98784 18.9476 0.374235 14.6189 -4.65006
-567 2 5.24553 6.71887 0.435288 -0.866845 -3.58603 0.782556
-568 1 17.739 15.9899 15.0125 -12.5206 6.16285 -12.4036
-569 2 16.945 16.5161 15.03 -7.46495 5.1976 21.0221
-570 2 17.8264 15.955 14.0627 17.7161 -15.0875 -11.5838
-571 1 13.1794 1.00208 16.5735 3.37979 -5.34722 -6.70143
-572 2 14.139 0.860857 16.6169 -5.21536 -1.33728 6.50102
-573 2 12.8035 0.137283 16.3512 2.48828 2.22182 6.02943
-574 1 11.096 14.5828 7.22348 0.0189977 4.74793 7.83345
-575 2 10.4045 14.1614 7.73717 -8.54387 -1.14011 0.371667
-576 2 11.8979 14.1335 7.50232 3.58446 -6.30574 -4.63725
-577 1 17.5104 8.62105 2.08846 14.2737 4.97696 2.51664
-578 2 16.6904 8.42754 2.54903 -5.27316 -4.4343 -3.04137
-579 2 17.6167 7.98338 1.37729 -7.36397 -7.55614 -1.26172
-580 1 12.3515 7.96855 1.99107 6.37927 0.258975 7.77687
-581 2 12.1159 8.90068 1.90258 -3.43959 -5.51169 -5.98444
-582 2 11.9581 7.4701 1.26507 -2.67829 1.90847 0.988543
-583 1 11.8954 14.6159 10.3514 1.85125 4.19108 3.73581
-584 2 12.1615 13.856 9.81631 -7.50724 5.70574 2.33101
-585 2 10.9524 14.815 10.2079 9.27078 -9.38408 -0.682121
-586 1 6.88225 7.03081 15.6002 -4.063 -7.66118 -6.77733
-587 2 7.75096 7.17076 15.1857 -5.63662 2.89282 10.0227
-588 2 6.77779 7.6167 16.36 6.70206 0.515961 -5.66863
-589 1 8.00078 4.70171 13.472 -1.59283 -4.83357 -4.64481
-590 2 7.27623 4.81783 12.8396 5.32657 -1.99722 0.885811
-591 2 8.48998 5.527 13.4768 -0.383179 2.4117 0.469228
-592 1 13.3975 12.1709 14.2706 1.21587 3.44049 5.53322
-593 2 13.2724 11.2098 14.2197 -1.68144 4.93388 -3.39254
-594 2 13.8611 12.4606 13.4725 -0.646036 -5.76058 -0.123004
-595 1 14.8166 9.4384 7.29692 -7.31149 -4.84482 -6.71483
-596 2 15.6063 9.98387 7.39943 -3.2576 1.32409 4.65546
-597 2 14.0612 9.86586 7.70853 4.31514 4.68737 1.52589
-598 1 12.6657 17.0265 3.08863 -0.499632 18.4226 10.5493
-599 2 13.0409 17.4141 3.89779 -4.03665 -9.69042 -5.1428
-600 2 12.0457 17.7132 2.78031 5.51866 -13.6109 -0.0343421
-601 1 1.16791 7.14337 17.4519 -17.3777 -0.471365 -9.17207
-602 2 0.285968 6.88879 17.7816 4.71885 8.57951 0.206219
-603 2 0.996987 7.64547 16.6337 5.09703 -7.79381 5.85561
-604 1 12.7928 5.13809 15.6672 21.9233 -6.79759 1.12632
-605 2 13.5314 4.49934 15.6812 -12.3388 3.06691 0.377185
-606 2 13.2535 5.99313 15.6546 -7.1176 -2.71451 -0.771614
-607 1 2.50804 3.40102 5.01245 -9.19737 1.42964 37.6951
-608 2 1.85734 3.08405 5.69632 14.2768 7.06331 -19.9109
-609 2 3.04485 4.07021 5.49582 -10.9118 -9.07044 -17.2872
-610 1 8.33238 11.2579 13.4651 -31.1482 13.4197 6.60268
-611 2 8.24927 11.0816 14.4232 19.8118 -8.42601 -14.5581
-612 2 9.11403 10.9307 13.0113 5.91799 -11.9552 15.0186
-613 1 12.8978 1.37199 13.3367 -3.68795 11.8567 -21.2004
-614 2 13.3586 1.33808 12.4821 5.12584 -5.42725 10.3839
-615 2 12.3812 2.18266 13.2296 0.582289 -3.8456 10.447
-616 1 6.35916 13.6786 2.13932 11.022 -2.36774 12.7417
-617 2 5.81416 14.065 2.83164 -5.92624 2.48265 -4.44044
-618 2 6.97105 13.1303 2.64934 1.90703 -2.61302 -7.4669
-619 1 15.9256 6.59608 12.7788 -4.50753 -7.00075 -5.11208
-620 2 16.441 7.14613 12.1828 -0.0403293 3.27533 -1.15613
-621 2 16.337 6.66123 13.6439 3.64448 2.92523 3.21919
-622 1 16.8436 0.710185 9.59384 -10.8386 -3.59173 0.641976
-623 2 16.678 18.424 9.8391 7.1202 6.86076 -6.23598
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-626 2 5.23473 11.5355 8.67103 13.3879 7.28881 -1.35634
-627 2 6.50048 10.8558 8.08418 -3.72877 24.3898 8.07481
-628 1 2.86629 8.64627 0.414665 29.1459 -9.93647 1.24251
-629 2 2.37091 8.1673 18.3782 -14.09 11.8062 8.4924
-630 2 2.39345 9.32329 0.907466 -18.2396 -1.77699 -9.50941
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-633 2 10.5797 10.4719 5.65285 -1.94715 4.18574 1.72512
-634 1 6.74842 15.6916 6.55665 -2.66838 16.8954 6.36263
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-636 2 6.8063 16.3799 5.88394 5.31174 -8.689 -7.83261
-637 1 6.45137 13.1469 5.60457 -4.49761 -5.86725 0.527716
-638 2 6.60666 13.9979 6.03098 2.95924 -2.27328 1.19215
-639 2 5.97977 12.5923 6.23705 2.74812 2.58161 1.74453
-640 1 16.8067 12.5538 9.81832 0.32671 -4.80998 5.18546
-641 2 16.9975 11.894 9.13199 -1.38663 9.72579 -2.40586
-642 2 16.8023 13.4365 9.43343 1.83869 -5.34542 -5.01893
-643 1 6.05747 2.94525 2.83457 1.69886 0.640591 -2.15275
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-645 2 5.67557 2.57416 2.03485 -2.61266 -9.3622 -0.552159
-646 1 10.8942 3.30264 3.28891 6.21412 -5.01644 3.41466
-647 2 10.2824 3.98758 3.58006 -2.01501 -0.119341 -5.67488
-648 2 10.543 2.90591 2.48434 -5.60317 1.35459 0.297545
-ITEM: TIMESTEP
-30
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.7097 7.05343 17.9609 20.7509 -2.32452 -4.15205
-2 2 7.78893 6.94819 18.1674 -15.0431 -3.26874 3.90688
-3 2 8.91258 6.41114 17.2706 -4.14568 0.140094 0.745653
-4 1 18.6207 8.28878 6.84456 -10.9758 14.7568 -16.4597
-5 2 0.033254 8.12327 5.87995 7.78297 -6.3031 11.7942
-6 2 0.390602 7.58629 7.343 9.14113 -10.4614 1.3502
-7 1 8.4202 18.5906 6.81681 -12.3331 6.77681 2.70587
-8 2 9.32414 0.194792 6.65918 12.4366 2.53215 -2.1327
-9 2 7.89923 0.683074 6.46691 2.1768 -2.64942 -1.08929
-10 1 6.58134 1.82408 11.6823 -18.6778 6.99539 14.5251
-11 2 5.88329 2.28495 12.2086 12.5233 -11.9933 -14.8966
-12 2 6.20729 0.949756 11.4934 -0.484037 1.974 1.03676
-13 1 7.10261 5.71907 2.36398 18.2567 -30.46 4.77574
-14 2 6.748 6.26194 3.05915 -16.1408 13.0855 0.817955
-15 2 6.89353 6.07497 1.50557 -7.56713 14.4666 -6.71064
-16 1 16.2146 10.1912 16.1045 25.8326 -16.9059 -6.28167
-17 2 17.1924 10.2614 15.9892 -26.0275 4.96146 3.01812
-18 2 15.8649 11.0425 16.3511 -1.01593 12.6392 3.03555
-19 1 10.6309 14.9782 2.32852 5.54907 12.6484 -4.66534
-20 2 10.5683 14.607 3.21596 0.623447 -1.40903 0.430751
-21 2 11.0949 15.8303 2.43151 -6.58286 -12.6372 2.6945
-22 1 17.1592 8.25618 10.4876 -10.0218 -2.97818 8.46282
-23 2 16.7485 8.99843 10.9576 2.65758 -6.15573 0.24812
-24 2 17.9939 8.575 10.1448 6.84049 6.50961 -0.847785
-25 1 14.8275 15.8902 16.3678 -10.7483 8.55828 -7.5541
-26 2 13.911 16.2262 16.382 8.40977 -5.5752 2.0788
-27 2 14.9328 15.3229 17.136 -2.68587 0.983086 7.72287
-28 1 12.1445 13.398 0.450021 7.16446 -9.51802 2.88894
-29 2 12.0254 13.4023 18.1304 -4.57533 9.09159 6.34311
-30 2 11.5749 14.0284 0.911779 -3.72154 -0.858053 -5.79964
-31 1 9.27791 5.43254 4.03115 12.5872 2.27984 -15.9713
-32 2 8.88042 5.04351 4.80522 -11.7175 -1.93285 8.71688
-33 2 8.63164 5.36398 3.31053 -0.238489 1.95718 4.1093
-34 1 1.81582 4.23406 11.6392 3.52665 -33.0533 9.77708
-35 2 1.78778 5.15359 11.8657 -3.54286 18.5189 3.84305
-36 2 2.12638 3.75505 12.4373 -4.00166 7.6753 -17.1576
-37 1 1.99877 6.82017 8.35649 4.97761 -1.46296 10.7796
-38 2 2.31944 7.23424 9.17304 -0.0326511 4.09138 -10.3959
-39 2 2.07937 5.88268 8.56766 -7.36821 -1.33929 -3.79841
-40 1 5.395 4.41162 7.94446 4.05063 -3.43427 6.53634
-41 2 5.41133 3.44966 7.94196 6.73946 -4.4132 0.768998
-42 2 4.74595 4.62804 7.28165 -7.35272 12.6119 -8.90882
-43 1 3.28409 2.93052 17.527 4.91883 3.31559 -8.51102
-44 2 3.97895 3.44036 17.0791 -2.08356 -9.03714 -1.68785
-45 2 2.70652 3.59221 17.9099 -2.28402 5.9437 7.00724
-46 1 7.47067 5.28165 6.09824 -7.47353 5.76211 -2.63966
-47 2 7.88561 6.05707 6.46631 15.843 7.70036 2.30241
-48 2 6.86027 5.05727 6.79609 -9.98425 -16.5426 3.24835
-49 1 9.77462 7.02047 11.9927 -3.16333 0.34511 -3.92757
-50 2 10.3836 6.39122 11.588 -5.90607 3.51948 -2.51732
-51 2 9.0529 7.19715 11.3548 12.4276 -3.26368 6.69514
-52 1 14.0466 3.57679 8.07144 18.6703 -0.348541 19.5758
-53 2 13.8937 4.22019 7.39343 -5.64007 13.0869 -9.16622
-54 2 14.611 4.0279 8.7381 -15.3074 -10.3909 -10.441
-55 1 4.67183 17.2138 3.98342 -17.1629 -17.7927 10.2823
-56 2 5.57476 17.4036 4.21567 13.953 12.775 -5.74716
-57 2 4.34342 17.7474 3.25626 2.59666 4.69733 -2.98879
-58 1 16.5112 16.6016 10.1232 -22.4077 14.5184 19.5552
-59 2 15.797 16.9077 10.7255 16.9762 -11.2391 -6.18282
-60 2 16.019 16.127 9.45142 2.29692 -6.2585 -6.10264
-61 1 1.96965 4.87893 0.40906 -10.7697 -8.55226 -4.93465
-62 2 2.66061 5.27529 0.941341 5.5274 3.49831 6.88318
-63 2 1.47511 5.62215 18.6951 6.32177 2.44726 -2.78863
-64 1 11.7331 13.3335 16.3023 -6.06186 -8.167 -3.78825
-65 2 11.2597 12.4992 16.3612 -10.498 -1.32756 10.0093
-66 2 12.2577 13.1697 15.5177 8.21427 7.2284 -4.69488
-67 1 10.121 11.0486 16.9167 -7.88764 10.2638 -1.90592
-68 2 10.5124 10.1783 16.9786 2.49636 -9.86729 -0.127492
-69 2 9.16626 10.9164 16.816 6.71354 -1.99355 -1.80005
-70 1 11.7161 17.4964 13.4564 0.653858 7.10726 11.4031
-71 2 12.4343 17.1488 12.9211 3.60089 1.57548 -4.57497
-72 2 11.8646 18.4589 13.5472 2.97554 -11.89 -7.13537
-73 1 6.3779 9.31416 12.2259 -8.95234 15.1635 22.3379
-74 2 6.77463 8.98312 11.4273 14.2971 -1.19702 -8.86117
-75 2 6.96666 9.97806 12.6372 -2.9053 -11.0825 -10.5803
-76 1 16.2282 12.7644 2.6938 13.255 22.6007 -2.42149
-77 2 17.0484 13.1981 2.39924 -4.54016 -10.6437 3.48813
-78 2 15.6471 13.522 2.85837 -6.5992 -7.46489 -1.32569
-79 1 0.640508 12.5852 5.88727 21.753 -1.83143 4.54161
-80 2 0.997304 12.3975 5.01963 2.04371 1.22983 -7.11515
-81 2 18.3646 12.7399 5.72186 -19.0302 3.73655 0.683884
-82 1 5.21387 16.4194 18.454 4.66732 -1.11443 8.72996
-83 2 5.89359 15.806 18.1817 0.824082 -8.56943 -13.0935
-84 2 5.59435 16.7978 0.603858 -5.48698 7.00748 3.62952
-85 1 0.548987 7.64401 4.10842 0.670348 4.32997 2.73018
-86 2 18.6015 7.92625 3.40384 -3.24873 3.72744 -1.92559
-87 2 1.36738 8.12724 3.94642 3.53853 -5.18785 -2.83474
-88 1 3.12734 8.93117 6.50347 30.4123 1.43415 3.20415
-89 2 3.68489 8.55498 7.21169 -11.4249 4.27745 -10.9708
-90 2 2.23185 8.74841 6.74202 -19.2185 -4.73256 7.28786
-91 1 7.31515 10.3274 16.2171 -7.5998 2.86538 3.08356
-92 2 6.58991 10.5191 15.6248 2.07633 0.375924 -7.53004
-93 2 6.86928 10.3012 17.0718 3.58834 -2.41696 5.50844
-94 1 11.1056 1.03439 5.00906 5.66297 2.87297 -9.25474
-95 2 11.3082 1.81468 4.47889 -2.42802 6.95123 8.17266
-96 2 10.7866 0.43271 4.33294 -5.36858 -10.0003 1.63315
-97 1 4.38851 2.75082 13.2055 -1.16421 16.6802 -23.4007
-98 2 4.78143 3.22961 13.9394 0.315345 -9.27332 13.6616
-99 2 4.20912 1.83275 13.4212 4.21877 -6.70893 11.8835
-100 1 8.39225 10.0828 1.81263 -0.204034 19.0364 -5.60934
-101 2 8.35289 10.7959 2.47026 -1.38438 -3.08289 -2.87504
-102 2 8.81547 9.35618 2.25702 3.41266 -13.1645 6.66357
-103 1 10.4926 1.73671 15.571 11.1439 -7.64614 -12.2914
-104 2 11.3949 1.40928 15.4244 -6.59208 6.73213 11.009
-105 2 10.2461 2.06593 14.699 -6.9068 1.71228 -0.826453
-106 1 2.72763 12.9186 7.78215 1.53907 -1.41162 9.17357
-107 2 3.36352 13.5565 7.43734 -3.21302 -0.65885 -4.12251
-108 2 2.22004 12.5809 7.03913 -2.76352 5.50699 -3.09439
-109 1 3.68558 11.672 5.21041 4.08504 4.36046 -3.38247
-110 2 3.45481 10.9554 5.79468 0.598863 -9.40064 6.30918
-111 2 2.92113 11.7973 4.6466 -2.33635 3.52119 -7.07475
-112 1 6.80415 14.4796 16.8864 5.34146 -11.2852 2.95693
-113 2 7.68462 14.091 16.8709 -3.70601 4.15103 0.993665
-114 2 6.49099 14.4407 15.9783 -2.62919 9.78665 -2.68056
-115 1 14.176 14.5561 3.39307 -12.5209 -3.15767 3.59597
-116 2 13.6245 15.3467 3.3085 5.15733 -4.43597 -5.06132
-117 2 13.635 13.92 3.89178 10.6994 6.10439 -0.0738324
-118 1 8.31018 18.1523 16.0453 25.0942 2.73084 1.98444
-119 2 8.89462 17.4796 16.3723 -6.95894 -25.3404 9.38217
-120 2 8.98968 0.119946 15.7574 -11.3153 21.4924 -7.69748
-121 1 4.73581 1.63729 4.92804 -12.581 -10.4736 11.5054
-122 2 3.83953 1.97889 4.8343 1.42607 1.89675 3.67103
-123 2 5.27039 2.18299 4.37483 11.2234 12.2757 -18.577
-124 1 15.0504 12.7475 16.4383 22.4341 -19.9388 -26.396
-125 2 14.708 13.1949 17.1966 -19.6268 9.49299 12.0559
-126 2 14.4413 12.6723 15.6738 0.429593 5.89098 19.3668
-127 1 15.7794 18.4162 16.8297 -23.8108 0.224717 -24.365
-128 2 16.2557 18.6157 17.6209 13.9809 -1.68 17.1984
-129 2 15.4229 17.5182 16.8969 9.44127 2.10519 2.83182
-130 1 1.1656 1.1613 16.5455 9.88565 -3.33075 -8.05438
-131 2 1.89055 1.78579 16.6066 9.02992 -0.102422 -1.61706
-132 2 0.673214 1.35844 17.3295 -13.4515 3.62078 11.8035
-133 1 18.1028 4.54571 15.8941 -4.73113 6.48399 7.96005
-134 2 18.5013 4.04336 15.196 5.27298 -10.1152 -10.2677
-135 2 18.7433 4.58481 16.606 1.22293 0.259147 -1.01212
-136 1 12.236 16.9836 16.146 14.9412 3.5391 -27.9779
-137 2 11.6416 16.3841 16.5672 -17.548 -8.54782 13.2608
-138 2 12.0887 16.8479 15.1863 -0.907912 9.23395 13.7712
-139 1 15.9498 2.53257 18.0253 10.6473 -13.6828 8.83411
-140 2 15.5627 3.24781 18.526 -5.22656 12.7326 -1.10284
-141 2 15.751 2.68965 17.0989 -3.04742 3.76351 -4.61681
-142 1 6.7038 13.8197 10.2271 2.9338 -17.2727 -3.34939
-143 2 6.61667 13.5512 11.144 -2.24755 5.72821 7.93099
-144 2 6.68776 12.9653 9.76874 -1.43812 10.35 -6.56898
-145 1 10.1318 18.2649 2.7724 -13.411 -9.16786 2.85058
-146 2 10.3828 0.244178 2.09267 2.54842 10.4954 -6.81354
-147 2 9.19143 18.056 2.59362 16.7762 1.59207 3.74676
-148 1 2.99108 17.7409 6.10283 23.0954 -1.76337 16.2177
-149 2 2.19234 17.7622 5.58671 -8.31269 -3.84851 -15.8536
-150 2 3.76803 17.7869 5.51609 -16.1123 2.00349 -4.76697
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-579 2 17.5834 7.99355 1.32242 5.93631 9.11716 13.4418
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-585 2 11.017 14.792 10.1004 -10.4734 4.60408 5.02203
-586 1 6.86179 7.0045 15.5825 0.298402 -7.5032 -11.9192
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-588 2 6.8806 7.68521 16.2363 -7.39186 11.3873 16.6815
-589 1 8.0061 4.66768 13.4643 -26.1906 -20.4665 -29.1007
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-591 2 8.47723 5.469 13.5831 13.4856 24.6751 2.60837
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-593 2 13.3744 11.2127 14.1772 -7.69192 -2.80185 3.02585
-594 2 13.9051 12.489 13.5384 -1.40129 2.2659 -1.62493
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-597 2 14.0294 9.75726 7.82532 9.94729 -6.45384 -10.5104
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-605 2 13.5036 4.46543 15.459 7.94947 -3.95791 3.77703
-606 2 13.2565 5.97185 15.6774 7.16 2.75079 -1.64654
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-613 1 12.9087 1.417 13.3166 0.0274524 -25.355 19.3096
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-638 2 6.67596 13.9769 6.00675 -0.0120675 -6.80172 -3.34498
-639 2 5.96115 12.6448 6.31389 0.45756 -2.92263 2.45964
-640 1 16.7937 12.5442 9.80018 5.98989 11.7335 -8.95445
-641 2 16.9887 11.9765 9.05284 -0.702856 -11.4944 -2.64553
-642 2 17.0098 13.4184 9.45025 -4.64512 -2.35242 9.41775
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-646 1 10.8797 3.26448 3.27711 -5.41025 -2.45564 -6.20574
-647 2 10.301 3.99846 3.49319 -0.0844139 2.78359 4.78679
-648 2 10.5123 2.93026 2.45079 3.61554 -5.12824 0.569032
-ITEM: TIMESTEP
-40
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.73557 7.01799 17.9607 21.964 -6.69295 -3.41675
-2 2 7.837 6.97936 18.244 -22.923 1.28376 8.03757
-3 2 8.84363 6.25859 17.3828 1.27689 0.0651665 -4.69765
-4 1 18.6647 8.30209 6.83035 -0.644058 3.99523 -48.5507
-5 2 0.211245 8.12789 5.86514 -9.60619 8.91963 25.083
-6 2 0.465598 7.58914 7.26037 9.90688 -14.2806 22.1152
-7 1 8.44495 18.6364 6.8238 -19.0399 -0.344231 6.51496
-8 2 9.34052 0.200584 6.61788 21.6732 5.78047 -4.99449
-9 2 7.92466 0.711623 6.44684 1.16681 0.183702 -1.11302
-10 1 6.56005 1.80411 11.6838 -38.7214 4.43655 14.793
-11 2 5.75321 2.272 12.0538 30.5925 -16.6996 -9.96133
-12 2 6.22943 0.898268 11.5156 6.32845 11.0599 0.0206858
-13 1 7.08366 5.68816 2.38617 22.7225 -30.9477 -12.475
-14 2 6.58152 6.21056 2.95839 -27.8787 23.1579 37.4024
-15 2 6.84697 6.04683 1.54845 0.038941 9.08719 -25.9535
-16 1 16.22 10.2137 16.0864 41.4588 -5.13522 6.23048
-17 2 17.1921 10.3703 16.208 -28.8473 -8.8876 -9.54756
-18 2 15.8271 11.0171 16.4051 -13.971 12.6367 2.51598
-19 1 10.6448 14.9575 2.33364 6.27542 19.2207 -0.856148
-20 2 10.5562 14.6084 3.22703 2.40752 -4.54155 -3.02292
-21 2 11.1101 15.8129 2.46012 -8.85901 -18.4002 -3.84051
-22 1 17.1611 8.2532 10.553 -11.2529 -0.0170881 12.6501
-23 2 16.8393 8.94572 11.1538 -1.12797 -5.57792 -5.31501
-24 2 17.9446 8.61302 10.1436 10.8511 4.56282 -2.94704
-25 1 14.7728 15.897 16.3892 -19.7826 14.9663 0.46496
-26 2 13.8411 16.2137 16.4626 21.4068 -5.53606 -7.5515
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-560 2 12.4759 2.51827 0.417994 -2.38649 -9.33387 -9.98316
-561 2 12.2916 2.69447 17.4847 9.72648 -15.0074 2.48816
-562 1 13.2068 12.6815 5.17314 -7.19784 6.47098 -0.665029
-563 2 13.7108 11.8878 4.96601 4.53767 0.295949 3.70661
-564 2 13.3847 12.9363 6.09127 2.00425 -11.4311 -4.02895
-565 1 6.06883 7.14745 0.0914664 -7.81354 22.5487 2.98517
-566 2 5.88319 8.11419 0.19427 8.4279 -22.2037 -4.79949
-567 2 5.22519 6.72532 0.292473 3.10856 -0.243494 3.48057
-568 1 17.7194 15.9325 14.9871 -5.54638 -4.40987 -28.7902
-569 2 16.9069 16.4169 14.9498 -12.3977 10.2544 17.1316
-570 2 17.7594 15.7087 14.0393 19.0068 -3.79668 12.8095
-571 1 13.1727 0.977833 16.5926 -11.6444 6.00991 -1.45652
-572 2 14.0026 0.708875 16.9779 14.0624 -0.886732 -0.671765
-573 2 12.7076 0.152182 16.4397 -1.15444 -5.20647 -2.10321
-574 1 11.0384 14.6069 7.3103 -17.4066 -34.6271 2.52502
-575 2 10.2783 14.0261 7.58336 17.6612 20.778 -3.294
-576 2 11.8174 14.0391 7.44317 -4.14385 7.222 1.39489
-577 1 17.5379 8.55913 2.08836 4.35413 -11.6997 -13.5411
-578 2 16.664 8.39738 2.48219 7.20941 -2.48593 -6.20174
-579 2 17.6519 7.91106 1.34391 -7.20398 14.5397 25.454
-580 1 12.3635 7.91649 1.96817 14.6342 -23.934 -0.413214
-581 2 11.8532 8.69875 2.12901 -10.659 13.0689 -1.52352
-582 2 11.9409 7.3888 1.27378 0.548374 7.65925 3.61612
-583 1 11.9419 14.6308 10.3966 13.4402 32.5881 48.4479
-584 2 12.2905 14.0069 9.8182 12.9115 -34.2012 -37.3181
-585 2 11.0351 14.785 10.1903 -23.9611 0.860738 -9.13817
-586 1 6.84298 6.98317 15.5594 -28.1276 -29.1686 -18.0428
-587 2 7.705 6.91496 15.176 20.6419 5.27277 -3.3528
-588 2 6.85291 7.68491 16.1747 6.25697 23.8787 22.837
-589 1 8.01998 4.63032 13.4448 -35.0292 -26.7707 -36.5428
-590 2 7.42844 4.80515 12.6548 14.5268 -5.56395 32.2217
-591 2 8.43798 5.44118 13.6312 16.8653 30.885 3.99265
-592 1 13.3984 12.173 14.3104 -3.57217 10.7678 8.64565
-593 2 13.233 11.2355 14.1881 -1.19303 -4.98427 -3.70246
-594 2 13.8945 12.4998 13.5522 0.86121 -3.67781 -4.0367
-595 1 14.7231 9.47939 7.26845 -4.38272 9.59825 17.375
-596 2 15.5232 10.0108 7.49545 -18.3981 -9.5314 -3.88615
-597 2 14.0057 9.68134 7.91225 20.1628 1.06432 -13.939
-598 1 12.7179 16.9622 3.14627 23.4566 -37.2939 -10.6207
-599 2 12.9355 17.1415 4.04114 9.03221 7.6908 26.6047
-600 2 12.0213 17.5358 2.94483 -34.3001 33.1559 -14.5415
-601 1 1.10947 7.12267 17.419 -6.10821 -8.12856 16.9857
-602 2 0.178422 7.136 17.6887 4.23762 -2.5375 0.360706
-603 2 1.14096 7.54201 16.5672 -1.29203 8.00191 -14.7545
-604 1 12.8573 5.07319 15.6916 -26.4132 -0.426227 -0.347566
-605 2 13.5067 4.42508 15.4662 18.5417 -18.6841 0.103563
-606 2 13.3354 5.89586 15.6754 6.08426 15.3432 1.29959
-607 1 2.44451 3.37888 5.09109 -12.3042 -30.7639 -30.2825
-608 2 1.89914 3.20439 5.84354 -15.8924 -6.60657 16.2411
-609 2 2.9157 4.14854 5.30475 25.2943 38.046 11.4255
-610 1 8.30318 11.1757 13.537 -17.7368 31.3122 -83.5918
-611 2 8.23756 10.9827 14.4193 9.23305 -26.2584 72.471
-612 2 8.98641 10.7011 13.0548 11.9243 -7.18625 13.6047
-613 1 12.9121 1.44799 13.2982 3.17544 -30.959 19.595
-614 2 13.5829 1.31511 12.6431 13.7174 -5.57278 -14.8203
-615 2 12.5671 2.27513 13.0597 -18.9903 37.7092 -4.23536
-616 1 6.45025 13.6395 2.14169 21.7214 -12.6454 -10.4453
-617 2 5.88722 14.0323 2.78408 -20.3944 14.637 16.9787
-618 2 7.03563 13.0797 2.67163 0.317992 1.20831 -5.89746
-619 1 15.9341 6.54969 12.734 7.51439 18.2634 -8.82177
-620 2 16.366 7.12442 12.0552 -8.93517 -14.9663 18.1444
-621 2 16.3202 6.79095 13.5987 -1.79943 -6.04596 -11.4359
-622 1 16.8134 0.715269 9.59469 1.51011 24.5111 -1.75686
-623 2 16.9773 18.4324 9.6759 -2.99022 -25.9416 6.21625
-624 2 16.4855 0.841275 8.69831 -5.26956 1.43879 -3.58435
-625 1 6.14183 11.6821 8.34851 2.12045 33.7206 2.80541
-626 2 5.25373 11.5769 8.68031 -11.2997 -2.21294 6.8592
-627 2 6.41363 10.8186 8.10997 12.8023 -29.2169 -10.6172
-628 1 2.82878 8.69633 0.366162 65.7357 7.98524 25.914
-629 2 2.25196 8.1872 18.4995 -43.1364 -19.0897 -25.1642
-630 2 2.39827 9.3921 0.850531 -20.8372 5.7472 0.329713
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-633 2 10.7076 10.6109 5.83303 6.58413 -0.38446 -16.1853
-634 1 6.75197 15.7318 6.59922 10.1749 2.21511 -7.15796
-635 2 7.21229 16.0038 7.38721 0.121014 2.00215 12.9298
-636 2 7.17446 16.2736 5.9175 -9.12202 -3.23328 -2.5626
-637 1 6.44006 13.071 5.66115 9.01876 9.03356 -0.68679
-638 2 6.7952 13.9213 5.9766 -6.67057 -7.15315 -1.80184
-639 2 6.02558 12.6573 6.41982 -1.29087 -3.79345 3.79648
-640 1 16.7894 12.5351 9.7661 -6.01106 14.3853 23.3751
-641 2 16.9466 11.9627 9.02496 7.22561 -5.83165 -16.8213
-642 2 17.1452 13.4178 9.59292 -0.312151 -9.66884 -5.48162
-643 1 6.11103 2.94777 2.80745 -0.0522908 21.1759 -16.381
-644 2 6.20729 3.87808 2.49328 4.01665 -19.1858 15.5438
-645 2 5.82625 2.47942 2.01203 -2.73031 -5.31149 4.59086
-646 1 10.8562 3.22295 3.2592 5.83487 -6.01133 1.10343
-647 2 10.3184 3.99141 3.45824 -8.06424 0.347936 -1.44444
-648 2 10.5285 2.8344 2.43843 -2.26863 2.18612 2.83427
-ITEM: TIMESTEP
-50
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.76267 6.9614 17.9655 18.039 1.32171 0.971735
-2 2 7.88851 7.04905 18.3237 -17.7355 -1.2272 4.07533
-3 2 8.77103 6.18416 17.4071 -1.73171 -4.43635 -4.46665
-4 1 18.7148 8.30367 6.79977 -11.0979 19.7573 -45.8218
-5 2 0.340011 8.13606 5.84126 -7.49685 -0.624375 38.3142
-6 2 0.514278 7.70743 7.38333 14.5888 -19.2797 9.57425
-7 1 8.47639 18.6969 6.83361 -13.2294 -1.25401 8.78355
-8 2 9.37315 0.218195 6.58559 19.0885 2.32763 -3.91705
-9 2 7.98208 0.748711 6.39478 -2.33131 3.58411 -1.86541
-10 1 6.52812 1.78346 11.693 -34.4751 -1.18092 9.20038
-11 2 5.67737 2.21709 12.0036 34.6116 -15.9045 -8.19534
-12 2 6.27488 0.856486 11.479 2.31906 19.7771 3.09659
-13 1 7.04596 5.66579 2.40189 46.2065 -42.3734 -14.42
-14 2 6.39782 6.00892 2.95716 -37.9245 28.3982 32.5204
-15 2 6.93615 6.04049 1.54428 -8.317 15.9019 -18.5798
-16 1 16.2302 10.236 16.0835 20.9593 -16.5275 2.4245
-17 2 17.1756 10.4542 16.2372 -23.2351 0.455296 -7.02457
-18 2 15.6872 10.9657 16.3738 0.757377 12.3052 3.78761
-19 1 10.6519 14.9414 2.32488 9.23959 14.6152 1.78567
-20 2 10.6414 14.4628 3.16471 0.797937 2.29677 -5.70575
-21 2 11.1604 15.7599 2.50148 -7.89724 -14.8548 -1.26363
-22 1 17.1653 8.24769 10.628 -7.00673 -3.15457 9.83212
-23 2 16.8168 8.85992 11.2947 -1.87186 0.196375 -6.64951
-24 2 17.9222 8.68524 10.2369 7.99899 3.60318 -1.68622
-25 1 14.7266 15.9157 16.4191 -13.8739 15.1565 -8.48964
-26 2 13.7936 16.2384 16.3951 24.1732 -8.40377 0.758561
-27 2 14.8582 15.5746 17.3097 -4.06225 -5.68183 -0.795501
-28 1 12.1165 13.3951 0.497647 12.4663 -12.7582 1.83308
-29 2 11.9617 13.3954 18.1814 -7.51799 5.11576 7.21512
-30 2 11.4424 13.8646 1.00511 -0.599491 5.86198 -7.65109
-31 1 9.3022 5.46358 3.98483 37.3 9.28522 -25.3544
-32 2 8.76176 5.25183 4.70521 -26.4917 -13.7331 37.3539
-33 2 8.69012 5.59126 3.27137 -14.2398 -0.31671 -15.324
-34 1 1.75646 4.13824 11.6126 7.13571 -34.631 6.10286
-35 2 1.57168 5.01735 11.8974 -3.49495 27.0073 7.26754
-36 2 2.15491 3.66767 12.3745 -6.50879 7.63382 -13.9832
-37 1 2.03017 6.80422 8.30837 9.29028 16.8447 12.8872
-38 2 2.52076 7.32809 8.97976 -10.1379 -7.93343 -11.4013
-39 2 1.79129 5.98703 8.76166 3.66627 -1.3648 -7.3534
-40 1 5.38278 4.45139 7.96045 1.48715 2.78745 -0.615366
-41 2 5.47525 3.53905 7.69237 2.73507 -15.0654 6.73754
-42 2 4.91072 4.84535 7.233 -11.388 9.54401 -10.9371
-43 1 3.30811 2.94776 17.4802 13.944 -42.282 -21.1312
-44 2 3.9986 3.21817 16.868 2.68053 3.29728 -0.298822
-45 2 3.01647 3.72731 17.8911 -19.397 34.8415 21.3069
-46 1 7.43048 5.35311 6.10326 -4.25319 -13.0158 -27.7806
-47 2 8.09022 5.89476 6.48364 23.034 26.3027 15.5228
-48 2 6.99872 4.97144 6.84559 -15.3695 -14.0963 19.964
-49 1 9.79676 7.01231 12.0156 -14.7328 3.59156 -15.7655
-50 2 10.3705 6.43202 11.4882 -9.23999 6.31012 5.56299
-51 2 9.04301 7.2927 11.4294 23.3546 -9.34629 13.9639
-52 1 14.0089 3.6286 8.06931 13.5755 5.11429 34.4728
-53 2 14.0074 4.36435 7.46412 -2.30693 7.62473 -7.33974
-54 2 14.3705 4.00595 8.91563 -10.4749 -13.1534 -24.8623
-55 1 4.55657 17.1558 3.95973 -9.28017 -24.3455 25.7085
-56 2 5.47914 17.3407 4.055 21.0307 11.7367 -4.03215
-57 2 4.1348 17.6911 3.31263 -3.95253 16.2794 -25.0192
-58 1 16.4751 16.614 10.2504 -32.3258 -7.85569 21.4695
-59 2 15.6275 16.6356 10.7813 29.977 2.99208 -16.9651
-60 2 16.2718 15.9944 9.53771 -1.01186 4.78751 -1.5712
-61 1 1.9619 4.81867 0.319959 -10.9755 -9.70287 -18.0846
-62 2 2.61752 5.08919 0.942567 15.1261 9.15008 18.4356
-63 2 1.74644 5.61951 -0.161427 -5.07436 5.04444 -4.19633
-64 1 11.5961 13.2841 16.3358 -4.45358 14.5896 10.2849
-65 2 11.0454 12.5131 16.3954 -10.7816 -16.1685 4.94665
-66 2 12.1536 13.1064 15.5876 11.3576 1.56581 -12.6168
-67 1 10.1325 11.0245 16.8746 -17.0839 37.329 0.881875
-68 2 10.5383 10.188 16.8005 14.1256 -36.2582 -1.95739
-69 2 9.19072 10.9065 16.7053 -0.138929 -3.60954 1.11764
-70 1 11.7656 17.449 13.475 -8.50487 25.248 2.18402
-71 2 12.3632 17.1066 12.8073 4.24528 -3.45864 -2.0733
-72 2 11.8231 18.4283 13.4081 4.57434 -16.4673 0.201387
-73 1 6.41878 9.35136 12.2283 -7.50229 14.2202 21.4939
-74 2 6.8057 8.89086 11.4896 12.6266 0.651555 -6.79619
-75 2 7.09031 9.88696 12.7035 -9.91308 -10.3657 -12.0835
-76 1 16.2619 12.8358 2.69678 7.42582 31.4023 -4.83963
-77 2 17.0939 13.3284 2.51069 -14.3032 -16.3414 4.28546
-78 2 15.5824 13.5473 2.68145 7.19887 -17.4175 4.43499
-79 1 0.698809 12.6212 5.89369 35.48 3.16674 13.5988
-80 2 0.938081 12.5288 4.97754 4.92149 -4.10163 -12.4931
-81 2 18.4194 12.7439 5.90006 -39.8609 3.63618 -4.1467
-82 1 5.237 16.4363 18.426 1.65878 -0.316472 9.22308
-83 2 5.81108 15.7548 18.0954 4.21498 -13.4949 -13.2329
-84 2 5.56972 16.5656 0.670239 -4.67124 7.34541 5.05152
-85 1 0.592121 7.69947 4.15467 -58.6061 -26.6762 36.9237
-86 2 18.6393 8.0928 3.5307 -12.7545 6.31849 -14.8448
-87 2 1.4218 7.85573 3.82511 72.6481 19.3185 -25.9209
-88 1 3.11983 8.96532 6.48794 54.6199 12.7003 -22.2767
-89 2 3.76913 8.45297 6.98254 -4.7725 1.8296 2.92636
-90 2 2.27977 8.75705 6.803 -46.0396 -12.4219 19.8369
-91 1 7.29807 10.3702 16.2638 20.6686 -0.114663 -24.6428
-92 2 6.66655 10.506 15.5642 -5.16108 2.7891 -5.34334
-93 2 6.78521 10.2638 17.0451 -10.3715 -1.64006 24.8745
-94 1 11.1174 0.987619 5.00277 -7.18116 3.53088 7.25248
-95 2 11.0089 1.86145 4.60844 7.25629 1.31859 -0.585836
-96 2 10.7387 0.391071 4.35918 -2.65397 -7.99376 -8.61355
-97 1 4.35641 2.82374 13.2083 -1.43301 42.1246 -29.6721
-98 2 4.74578 3.12447 14.0221 1.91906 -0.955597 13.0676
-99 2 4.17771 1.91012 13.264 -5.21231 -41.1093 14.0839
-100 1 8.41102 10.1748 1.81577 -7.29686 12.4487 -22.3398
-101 2 8.22152 10.8552 2.46036 0.4991 6.95458 5.373
-102 2 8.69583 9.43786 2.3232 10.7851 -24.1065 14.6426
-103 1 10.4306 1.70557 15.5491 18.4702 5.47966 -9.86629
-104 2 11.3921 1.67519 15.3716 -14.7227 -5.4908 8.94093
-105 2 10.0695 2.09393 14.7416 -3.28742 -2.92827 -1.64813
-106 1 2.67775 12.9037 7.82287 3.09642 7.69249 12.8714
-107 2 3.27779 13.5956 7.51776 -0.922255 -1.64886 -5.76029
-108 2 2.01429 12.7843 7.13996 -0.0248334 -2.64481 -5.98892
-109 1 3.74038 11.6511 5.07858 19.3958 17.4162 2.05128
-110 2 3.60589 10.7736 5.39333 -4.06789 -18.6575 13.0804
-111 2 3.07486 11.8033 4.42286 -17.2397 4.77378 -8.56343
-112 1 6.72135 14.4316 16.9296 11.8603 14.2358 -0.0778856
-113 2 7.64698 14.6853 17.0511 -5.38436 -3.23295 2.03342
-114 2 6.43726 14.8986 16.1349 -2.65892 -7.20284 -3.09426
-115 1 14.1884 14.544 3.35185 -21.8252 -0.368401 10.0779
-116 2 13.5247 15.1958 3.05461 14.5314 -4.887 4.26149
-117 2 13.7567 14.0734 4.09815 10.0173 4.52685 -16.1607
-118 1 8.41325 18.11 16.0503 -13.4237 14.7481 -2.40694
-119 2 9.01353 17.4146 16.1754 14.4883 -45.0972 12.851
-120 2 9.02228 0.139466 15.7926 3.66197 31.0187 -5.55304
-121 1 4.74026 1.68368 4.91774 -8.81747 -38.2992 48.653
-122 2 3.89365 2.07173 5.09257 -16.8489 9.86366 -0.181142
-123 2 5.05165 2.08173 4.1548 23.8621 30.7653 -48.3713
-124 1 15.012 12.6397 16.4637 21.182 -20.8114 -27.7575
-125 2 14.6363 13.1316 17.1743 -19.1608 12.2632 11.0748
-126 2 14.4002 12.4571 15.7145 4.23163 12.8017 20.733
-127 1 15.7141 18.464 16.8736 -48.8091 1.63943 -48.6642
-128 2 16.4537 18.5656 17.3974 52.451 1.55627 42.8989
-129 2 15.6088 17.527 16.6934 -4.99653 -8.13868 6.26406
-130 1 1.24245 1.19714 16.5568 -3.35795 -9.15112 -9.15157
-131 2 2.06126 1.67967 16.5955 12.2536 9.19 1.95012
-132 2 0.738255 1.56007 17.2754 -9.1343 5.49748 13.2621
-133 1 18.1403 4.48045 15.9024 -8.92064 9.41796 12.6958
-134 2 18.2534 3.91822 15.1507 3.10214 -9.7063 -13.7449
-135 2 0.333051 4.53253 16.3579 6.8431 0.540548 1.72555
-136 1 12.2576 16.9773 16.1451 24.3374 26.4028 -39.8206
-137 2 11.5235 16.7559 16.6626 -39.484 -19.8089 22.2101
-138 2 11.9275 17.1263 15.229 8.36672 -7.61232 16.8746
-139 1 16.0311 2.54163 18.1267 15.2184 -17.5558 18.8253
-140 2 15.6351 3.35325 18.4083 -9.02057 20.5203 4.48377
-141 2 15.9018 2.48695 17.1953 -7.32995 1.76863 -25.4669
-142 1 6.72575 13.8191 10.1968 -9.26978 -14.9128 -14.7006
-143 2 6.45064 13.4802 11.0509 2.35225 3.79258 9.11016
-144 2 6.47529 13.1065 9.58166 7.75573 8.69288 2.20437
-145 1 10.1667 18.3423 2.73278 -21.0918 -24.4685 17.5154
-146 2 10.3808 0.422697 2.17354 8.51297 19.7321 -20.8009
-147 2 9.25877 18.0911 2.47579 12.4496 3.13566 3.08398
-148 1 3.02618 17.7182 6.12046 9.12785 6.17449 -5.85825
-149 2 2.19895 17.4959 5.67953 0.482163 3.05546 -3.6427
-150 2 3.66706 17.9189 5.4073 -11.2068 -9.39986 11.0759
-151 1 12.5962 16.8879 7.98687 8.69067 0.386489 -7.96768
-152 2 11.911 16.2378 7.93697 -12.2796 -18.2514 -9.64148
-153 2 12.3467 17.3792 8.75804 4.49939 18.0195 12.184
-154 1 14.8895 15.2713 8.19847 3.78441 6.77747 -24.1674
-155 2 14.0908 15.8092 8.10802 0.530475 -1.70182 9.59272
-156 2 15.3507 15.4528 7.3473 -4.11878 -7.96121 22.2836
-157 1 17.7044 18.2264 0.345927 53.2191 22.2557 3.1655
-158 2 18.611 17.8064 0.306571 -34.334 1.581 -6.33561
-159 2 17.9464 0.534475 0.465882 -17.8927 -21.106 -0.514669
-160 1 0.816649 10.4426 1.34739 14.8692 48.9775 -23.6448
-161 2 0.0612409 10.0129 1.68761 -29.4632 -23.0248 11.5333
-162 2 0.465717 11.2339 0.843051 15.2672 -28.7963 15.4324
-163 1 1.72991 12.2406 3.39174 -15.9976 -2.88445 -44.3457
-164 2 1.42407 11.5936 2.70825 8.45982 5.87631 22.8389
-165 2 1.72198 13.0652 2.87637 5.68226 -3.3333 12.0496
-166 1 0.611993 17.231 4.90821 -34.3512 10.3394 53.8078
-167 2 18.7649 18.0776 4.93361 14.0145 -8.94618 -14.8948
-168 2 0.320128 16.8659 5.79609 20.9887 -2.41003 -36.5782
-169 1 1.10304 0.897417 9.42158 -11.0752 -12.4205 -5.86027
-170 2 1.33193 0.471936 10.271 -7.8206 6.77035 -10.9921
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-561 2 12.2775 2.7013 17.4791 -3.58827 6.63097 -2.22236
-562 1 13.1993 12.6855 5.15579 5.61247 -4.39703 15.9491
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-564 2 13.2564 12.743 6.12308 -1.32671 2.90452 -5.88021
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-568 1 17.7014 15.9063 14.9696 22.6091 -4.25312 7.62853
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-570 2 17.9392 15.6583 14.0532 -15.4152 10.9643 9.19951
-571 1 13.1673 0.955706 16.6058 -16.4624 13.9879 0.0318296
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-576 2 11.7328 13.9554 7.47718 -10.5059 7.23567 0.829732
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-579 2 17.6588 7.73531 1.50133 0.834193 24.7006 12.2923
-580 1 12.3809 7.87992 1.9744 6.05515 -15.9846 -5.53898
-581 2 11.7749 8.59773 2.10936 -4.35558 14.0343 4.46215
-582 2 11.9629 7.32605 1.30246 4.89043 0.565697 0.45699
-583 1 11.9793 14.6347 10.4335 18.2405 9.923 28.253
-584 2 12.2756 14.1199 9.71871 15.2703 -21.0335 -29.0838
-585 2 11.0615 14.7405 10.2767 -32.5541 7.66631 -1.56623
-586 1 6.81522 6.956 15.5295 -17.6641 -14.7432 -7.98444
-587 2 7.71149 6.86909 15.2553 24.3623 -4.30517 -12.3513
-588 2 6.87971 7.6292 16.1782 -5.40685 18.4787 21.7047
-589 1 8.03389 4.5887 13.4155 -37.171 -3.64226 -22.5123
-590 2 7.25568 4.78495 12.82 23.9185 -7.87368 18.6792
-591 2 8.43341 5.43391 13.5743 6.319 9.72574 1.79505
-592 1 13.4002 12.1853 14.3374 -4.54681 1.91445 -1.84351
-593 2 13.053 11.3082 14.1695 -1.05297 -9.08012 2.89826
-594 2 13.8525 12.4201 13.5231 2.34057 5.70396 -2.70792
-595 1 14.6576 9.49709 7.25838 9.71531 18.8932 28.1379
-596 2 15.5128 9.94191 7.46983 -15.999 -8.53149 -8.43731
-597 2 14.0596 9.76702 7.98865 8.11873 -7.0154 -18.3951
-598 1 12.7312 16.9238 3.19475 21.2814 -46.1617 -18.4213
-599 2 12.8913 17.1254 4.09275 6.71284 11.8391 31.6773
-600 2 12.0991 17.5238 2.88672 -32.0955 36.7838 -15.6883
-601 1 1.05963 7.10571 17.4007 12.4792 -13.0695 22.2141
-602 2 0.186546 7.34268 17.7101 -8.13154 -6.52047 1.59159
-603 2 1.15324 7.46505 16.5336 -1.37945 14.6986 -20.6467
-604 1 12.8789 5.0234 15.6828 -31.729 4.63914 -0.239626
-605 2 13.551 4.37036 15.6981 25.2388 -22.1242 0.0408259
-606 2 13.353 5.8465 15.7229 6.14669 17.5754 0.411177
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-609 2 2.78115 4.20498 5.20734 26.4804 50.2953 11.9131
-610 1 8.27515 11.124 13.5771 -2.85187 11.2881 -70.0801
-611 2 8.37295 10.8581 14.431 -1.92558 -15.2628 85.0569
-612 2 8.99363 10.6344 13.1748 6.72692 3.2721 -14.9
-613 1 12.918 1.48119 13.2724 -5.46048 -28.9446 23.2516
-614 2 13.637 1.39783 12.6661 14.6279 -0.945194 -20.1211
-615 2 12.6406 2.36931 13.1901 -10.8983 31.3672 -5.19186
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-617 2 5.85792 13.9589 2.75542 -11.9505 6.96003 17.098
-618 2 7.07728 13.0286 2.63475 0.813075 1.46302 3.43305
-619 1 15.9192 6.52891 12.704 16.1802 17.7634 -8.70325
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-621 2 16.4304 6.67694 13.5293 -11.6709 -4.5663 -12.9766
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-637 1 6.44197 13.0281 5.69829 11.2984 8.90971 -1.05733
-638 2 6.79679 13.8886 5.97631 -5.91305 -5.55439 0.155281
-639 2 6.12445 12.6032 6.49753 -3.74834 -3.51916 3.00547
-640 1 16.7803 12.5246 9.7433 1.48678 16.9805 10.4147
-641 2 16.9869 12.0132 8.97443 1.49858 -19.0548 -12.8116
-642 2 17.3026 13.3224 9.61445 -4.02823 0.499055 5.20393
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-645 2 5.77601 2.45475 2.03942 1.6023 9.98348 0.439644
-646 1 10.8329 3.18005 3.24633 -5.48645 -3.34604 -3.46544
-647 2 10.1887 3.87164 3.40992 -1.49044 3.74393 4.82403
-648 2 10.5052 2.73309 2.45537 3.4248 -0.0323397 2.60803
-ITEM: TIMESTEP
-60
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.78901 6.89398 17.9776 -3.5234 1.93788 3.89787
-2 2 7.91305 7.05712 18.3419 -1.4277 0.241332 2.63834
-3 2 8.67661 6.15674 17.3832 1.3639 -6.15529 -7.04239
-4 1 18.7561 8.31771 6.77309 10.5748 -7.50476 -33.4266
-5 2 0.457617 7.9886 5.89382 -17.7288 16.9324 23.762
-6 2 0.568724 7.76979 7.40723 1.86737 -7.24646 12.6232
-7 1 8.51532 18.7703 6.84705 0.662358 -5.68449 9.56329
-8 2 9.4329 0.211311 6.58737 4.53489 1.21926 -2.36791
-9 2 8.05203 0.803554 6.35578 -1.87482 6.91549 -4.54998
-10 1 6.50103 1.76445 11.707 -23.9337 -6.76257 7.94266
-11 2 5.68898 2.17855 12.0897 23.4576 -7.00878 -10.5629
-12 2 6.21872 0.874053 11.3985 3.54415 20.4784 6.13886
-13 1 7.00577 5.62696 2.40487 20.8008 -18.6778 -13.9491
-14 2 6.3381 5.93149 2.99593 -12.7158 11.2498 18.9927
-15 2 6.96044 6.19487 1.63998 -3.33571 5.44078 -9.1088
-16 1 16.2317 10.2379 16.0906 -2.65398 7.02849 4.45196
-17 2 17.1094 10.623 16.0697 3.52116 -7.47169 -6.62031
-18 2 15.6835 10.996 16.3292 -1.12895 -7.31017 -0.603728
-19 1 10.664 14.9341 2.30567 13.0251 3.56406 6.3158
-20 2 10.7336 14.2976 3.03428 -5.34804 6.23285 -3.50086
-21 2 11.2229 15.6743 2.58509 -4.07292 -1.48419 -0.585019
-22 1 17.1728 8.23947 10.7128 -1.64499 -1.99855 0.608593
-23 2 16.6728 8.84067 11.2819 0.316783 0.889357 -0.63917
-24 2 17.9322 8.74349 10.3965 1.71935 0.329185 -1.07247
-25 1 14.697 15.9473 16.4368 -13.7705 -0.197196 -7.11694
-26 2 13.7879 16.279 16.3001 13.6207 -4.8592 3.02749
-27 2 14.6438 15.4158 17.2461 5.07545 7.5417 -4.99128
-28 1 12.1134 13.367 0.528093 -6.39608 9.01831 -4.72995
-29 2 11.8173 13.4954 18.2644 6.74141 -8.66363 -5.87361
-30 2 11.5587 13.987 1.01769 3.38254 -3.71164 8.60635
-31 1 9.30318 5.47999 3.94883 35.8178 1.45581 -2.5285
-32 2 8.76671 5.2044 4.67379 -16.9173 -4.15595 18.9992
-33 2 8.71572 5.58687 3.21666 -20.2172 1.55363 -14.8227
-34 1 1.70529 4.08306 11.601 -3.00308 -9.11056 -2.97947
-35 2 1.52513 4.97184 11.9147 2.37337 9.05749 0.600173
-36 2 2.22567 3.63839 12.2786 -1.82607 -0.283286 1.9059
-37 1 2.04499 6.82744 8.26893 9.18028 14.0429 7.96475
-38 2 2.5896 7.29904 8.93262 -11.3816 -6.25496 -6.31442
-39 2 1.81536 5.98181 8.67357 4.33854 0.450625 -3.71013
-40 1 5.3656 4.4774 7.93824 1.44041 9.72132 7.59831
-41 2 5.44269 3.52851 7.84762 -1.19648 -12.0175 -6.62376
-42 2 4.92598 4.83778 7.16432 -9.0894 -3.97332 -7.9273
-43 1 3.32251 2.9413 17.4443 0.538374 -34.3486 -6.77872
-44 2 3.98642 3.24962 16.8336 8.9197 7.73227 -3.39959
-45 2 3.04976 3.68399 17.9526 -12.2781 23.4468 13.5982
-46 1 7.437 5.38423 6.13063 5.01567 -0.272219 -26.6536
-47 2 7.97737 5.94965 6.66546 10.8347 10.076 12.8667
-48 2 6.99068 4.78917 6.71033 -9.3836 -11.0864 17.8628
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-579 2 17.6862 7.68098 1.5623 -5.40062 15.1321 4.16518
-580 1 12.403 7.83298 1.98454 10.1699 2.43182 8.97059
-581 2 11.823 8.58837 2.10452 -0.914469 2.41145 -5.63632
-582 2 12.0432 7.27751 1.28772 -5.41827 0.0907324 -1.12401
-583 1 12.0169 14.6214 10.4613 22.6496 -4.80377 11.9203
-584 2 12.2953 14.2566 9.62296 -0.627137 -3.48742 -6.53871
-585 2 11.0904 14.7922 10.4232 -26.4922 1.86569 -7.97999
-586 1 6.79945 6.92747 15.5042 -19.94 -13.6896 0.562857
-587 2 7.71181 6.85747 15.2524 19.187 5.43316 -2.40109
-588 2 6.75196 7.52139 16.2502 2.78602 4.81827 4.32857
-589 1 8.02489 4.54706 13.3799 -9.17747 17.7449 0.879178
-590 2 7.13549 4.71954 13.0119 14.9133 -0.721221 -4.30494
-591 2 8.45659 5.41872 13.4818 -10.582 -17.269 -1.29002
-592 1 13.3893 12.1928 14.3557 -6.07818 9.44403 7.21842
-593 2 12.9754 11.3343 14.2402 3.84433 -8.34325 -3.30791
-594 2 13.789 12.4346 13.5154 0.839467 -1.50598 -4.68274
-595 1 14.6037 9.51924 7.26293 11.3016 8.32374 8.02904
-596 2 15.4883 9.92697 7.3747 -13.533 -2.89904 3.77438
-597 2 14.03 9.85877 7.96896 6.22863 -2.20078 -8.30261
-598 1 12.724 16.8794 3.24165 4.36843 -29.0517 -11.6906
-599 2 12.9143 17.2056 4.10583 4.58985 8.72699 22.0136
-600 2 12.2764 17.5776 2.79705 -13.1015 20.2627 -13.4405
-601 1 1.027 7.08618 17.3856 17.8688 -9.35062 9.83545
-602 2 0.150845 7.20834 17.7372 -11.0357 -5.72224 6.2597
-603 2 1.04228 7.56687 16.5674 -0.430665 10.2682 -15.3686
-604 1 12.9047 4.96423 15.6783 -31.9319 9.90183 -0.420667
-605 2 13.6101 4.38571 15.8945 27.3027 -16.194 0.870052
-606 2 13.2534 5.85423 15.7473 6.89498 8.57473 1.28829
-607 1 2.36359 3.37095 5.13131 13.5367 -21.0772 -51.8355
-608 2 1.78827 3.18983 5.83511 -26.0337 -9.2034 36.1161
-609 2 2.76982 4.19309 5.31063 16.9607 33.0577 11.3338
-610 1 8.25673 11.0457 13.6214 -29.0742 18.4766 -42.051
-611 2 8.3505 10.9269 14.5387 12.3752 -9.07103 37.7912
-612 2 9.04494 10.7715 13.1556 11.3248 -9.59576 5.23465
-613 1 12.933 1.51857 13.2538 -7.42773 -10.5209 16.1392
-614 2 13.555 1.47666 12.536 9.8649 3.44918 -12.9241
-615 2 12.6435 2.43109 13.2999 -2.22529 4.34734 -4.74481
-616 1 6.5593 13.6321 2.14465 -6.91915 6.53865 -12.6846
-617 2 5.89828 13.9136 2.78341 -2.94652 3.12599 2.20918
-618 2 7.14809 13.061 2.63026 6.2374 -5.23981 3.14213
-619 1 15.8933 6.50668 12.6624 16.2584 4.45316 -6.00807
-620 2 16.3963 7.03445 12.007 -8.38894 -8.88658 12.5353
-621 2 16.4415 6.50555 13.4748 -12.028 3.27562 -10.9527
-622 1 16.7983 0.717045 9.56947 3.68169 11.9749 4.12436
-623 2 16.6133 18.4601 9.81273 2.15246 -18.3954 6.85595
-624 2 16.3759 0.833391 8.71872 -3.66349 3.7587 -11.8412
-625 1 6.14397 11.6556 8.30338 8.0817 56.4015 -2.32443
-626 2 5.40727 11.3941 8.82366 -25.1595 -10.6153 12.4164
-627 2 6.54205 10.8782 7.99323 17.2725 -41.4748 -11.5815
-628 1 2.81032 8.69956 0.356218 24.742 -6.25 8.21391
-629 2 2.27105 8.19016 18.4013 -14.5977 -1.17978 -6.66412
-630 2 2.29881 9.42159 0.72289 -11.078 1.63045 0.198871
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-632 2 10.5227 9.70923 7.07758 4.69601 -3.0134 2.20114
-633 2 10.434 10.3774 5.69507 4.10481 0.747976 -4.90006
-634 1 6.80466 15.7541 6.67201 6.06476 3.31695 -2.74514
-635 2 7.12474 16.199 7.46137 -2.48244 -3.95514 6.52968
-636 2 7.21004 16.2686 5.96286 -5.79252 -2.21211 -4.39766
-637 1 6.45958 12.986 5.74076 6.97467 7.4921 0.177054
-638 2 6.67553 13.8767 6.05203 0.11849 -2.56514 -0.0944634
-639 2 6.15828 12.5051 6.51647 -3.32664 -1.56183 1.61673
-640 1 16.774 12.5213 9.71798 -12.6143 2.89661 19.2402
-641 2 17.0082 11.8947 9.03708 5.67192 -3.35034 -8.73073
-642 2 17.3962 13.2453 9.69208 4.02202 2.48097 -6.52464
-643 1 6.17384 2.92225 2.79448 3.9775 16.0199 -22.3947
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-645 2 5.69703 2.59738 2.01124 2.48224 -4.95439 10.1002
-646 1 10.7977 3.13994 3.23713 3.9771 -4.26255 2.57443
-647 2 10.0782 3.73781 3.45741 -0.0760182 2.97522 -1.01161
-648 2 10.5069 2.61778 2.47973 -3.48459 4.35709 1.40724
-ITEM: TIMESTEP
-70
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80152 6.81783 17.9876 -13.1435 8.65537 6.0931
-2 2 7.93927 7.0215 18.3978 9.39494 -6.73756 -6.11522
-3 2 8.64173 6.15327 17.319 -1.79792 -4.8767 -3.2487
-4 1 0.159104 8.33212 6.75565 -1.75886 1.86255 -0.283403
-5 2 0.400553 7.98898 5.87058 -1.56937 3.6046 13.6337
-6 2 0.532733 7.75931 7.44677 0.588181 -1.3305 -10.9259
-7 1 8.56014 0.2064 6.86713 15.1827 -2.1442 1.30375
-8 2 9.48839 0.201881 6.58247 -8.47619 -0.963055 4.35965
-9 2 8.1657 0.891093 6.32874 -5.18544 5.82437 -2.7504
-10 1 6.48158 1.74839 11.7303 -5.73112 -6.99234 -4.49671
-11 2 5.77966 2.25139 12.1582 1.03612 1.63173 -0.79005
-12 2 6.04661 0.9684 11.3341 5.10627 10.6526 7.94811
-13 1 6.96595 5.58057 2.38836 1.68885 13.6464 8.05547
-14 2 6.50498 5.94206 3.17078 2.94101 -7.34901 -12.8293
-15 2 6.93975 6.29059 1.72807 -1.07971 -9.74986 0.444847
-16 1 16.2371 10.2379 16.1019 -30.9876 -7.62323 7.88585
-17 2 17.0175 10.5802 15.7054 20.7335 11.057 -7.58035
-18 2 15.6477 10.9912 16.2983 15.508 -10.4523 -2.02188
-19 1 10.7008 14.9379 2.28795 4.31472 -8.51672 3.50984
-20 2 10.6635 14.2367 2.95607 -1.08681 7.31624 0.965
-21 2 11.2207 15.6296 2.69467 3.48557 9.19098 3.66151
-22 1 17.1795 8.23023 10.7992 8.53416 -1.59534 -8.67541
-23 2 16.5643 8.83199 11.2261 -1.39923 4.26423 7.56567
-24 2 17.9421 8.77596 10.5426 -4.34729 -3.75626 -0.741474
-25 1 14.6688 15.978 16.4285 2.33326 -11.9168 -2.20454
-26 2 13.7825 16.2968 16.2522 -6.84331 1.16869 1.85073
-27 2 14.5784 15.3806 17.1932 6.40998 12.5602 -6.81985
-28 1 12.1084 13.347 0.550082 18.7888 -12.4001 5.31554
-29 2 11.808 13.4241 18.2861 -6.00468 7.05887 -5.4437
-30 2 11.724 14.0175 1.12482 -9.88619 2.03399 -6.75529
-31 1 9.30709 5.48775 3.90966 3.41698 -5.29876 17.2174
-32 2 8.77877 5.25688 4.68667 5.61339 2.83044 3.00189
-33 2 8.64592 5.55872 3.2299 -8.10772 2.16644 -16.0449
-34 1 1.64595 4.02425 11.592 -10.9656 22.1289 -13.9701
-35 2 1.60629 4.97108 11.8395 -0.824037 -11.4025 -3.90562
-36 2 2.20491 3.59841 12.2231 10.5337 -11.1868 16.6964
-37 1 2.06621 6.87149 8.22737 1.24172 3.77126 1.52806
-38 2 2.50304 7.30143 8.97949 -2.75541 -3.2118 -2.64013
-39 2 1.97282 5.93715 8.45613 -0.171499 4.52155 4.26063
-40 1 5.3374 4.4954 7.902 -9.99384 -2.48662 -4.40208
-41 2 5.3873 3.53885 7.92862 5.32096 -10.0353 0.506932
-42 2 4.78906 4.68538 7.13029 -0.632429 8.18831 0.496784
-43 1 3.33945 2.92164 17.4119 -9.04777 -8.0172 12.2496
-44 2 4.01569 3.37904 16.9228 10.8208 5.2633 -7.4392
-45 2 2.90871 3.59334 17.9575 0.609467 0.189965 -2.29637
-46 1 7.45919 5.40741 6.16401 6.01334 0.147035 -1.33637
-47 2 7.84933 5.9815 6.83711 3.51741 -4.84398 -5.3698
-48 2 7.00259 4.70355 6.63733 -2.11297 5.93299 1.70682
-49 1 9.81228 7.01862 12.0561 -1.06857 0.870105 -3.24483
-50 2 10.2542 6.3375 11.5392 -2.78202 1.90065 -0.0845581
-51 2 9.1292 7.39963 11.4807 2.35361 -4.5728 1.86322
-52 1 13.9947 3.68643 8.08173 -5.65395 18.5094 -17.1015
-53 2 13.7843 4.54079 7.64233 1.50666 -18.9 8.64197
-54 2 14.1479 3.8993 9.00085 4.5059 2.7709 6.99075
-55 1 4.5073 17.1442 3.93435 4.48768 -12.0008 8.39889
-56 2 5.39081 17.5321 3.92633 -2.26089 2.72179 -5.35255
-57 2 4.01543 17.3459 3.13072 5.98217 13.0117 -0.399635
-58 1 16.4079 16.585 10.4121 -12.3499 -1.91652 -12.9082
-59 2 15.5551 16.5364 10.8674 2.44262 -0.34105 -1.56006
-60 2 16.2254 16.2298 9.51738 1.66683 0.349555 15.5208
-61 1 1.97926 4.78245 0.194184 -7.72676 6.8376 3.32149
-62 2 2.28164 5.2243 0.992573 8.53964 -6.59001 3.21257
-63 2 1.76914 5.52567 18.27 -2.63275 2.53007 -9.16672
-64 1 11.4134 13.2491 16.3873 0.68902 5.27402 2.7566
-65 2 10.9787 12.3908 16.4988 0.445492 6.36744 -3.52589
-66 2 11.9797 13.161 15.6117 0.593117 -3.37138 0.847423
-67 1 10.1151 10.9818 16.8138 12.4788 0.931853 3.10073
-68 2 10.558 10.1255 16.7937 -4.12284 -0.882862 -0.541555
-69 2 9.18349 10.8105 16.7424 -13.6774 -3.43657 -1.9902
-70 1 11.7994 17.4667 13.4795 12.7765 -4.5476 -2.07039
-71 2 12.3346 16.8373 12.9682 -4.67996 5.77396 2.18605
-72 2 12.2169 18.3179 13.2967 -7.11407 5.85224 3.16387
-73 1 6.41771 9.40938 12.2612 -1.11473 -8.0868 -15.4525
-74 2 7.03744 9.07449 11.5759 -13.2083 9.2101 17.4474
-75 2 6.9295 9.8935 12.9066 11.874 3.71682 2.38348
-76 1 16.2958 12.8923 2.71536 -7.68956 9.05075 5.11912
-77 2 17.1057 13.405 2.60095 0.726983 -7.0699 -1.53932
-78 2 15.5966 13.5689 2.77432 5.93986 -8.84533 -0.161974
-79 1 0.748159 12.7086 5.88144 -10.9756 -4.32923 1.80334
-80 2 1.126 12.5118 5.01571 -4.75041 4.90571 -2.30818
-81 2 18.4243 12.6438 5.75836 11.281 1.67442 1.09101
-82 1 5.27578 16.4085 18.412 4.21131 -11.5608 4.53747
-83 2 5.56823 15.5611 18.0525 -2.79743 5.31701 -3.02359
-84 2 5.61546 16.4141 0.666595 -0.372752 7.00853 0.303479
-85 1 0.645783 7.7249 4.17395 -22.5174 -18.1833 12.2453
-86 2 0.0406635 8.03244 3.50183 -6.8254 3.26088 -7.40309
-87 2 1.47404 8.07846 3.91568 30.354 9.58108 -9.75695
-88 1 3.15689 8.99663 6.46784 -29.6014 22.5811 -11.1032
-89 2 3.73467 8.6187 7.10087 15.4493 -13.4368 20.8179
-90 2 2.24881 8.95158 6.82736 13.2955 -4.68481 -5.71698
-91 1 7.31562 10.4015 16.2316 3.59442 1.76188 5.73087
-92 2 6.55849 10.6763 15.7162 -1.33577 1.2968 -0.922241
-93 2 7.0153 10.388 17.1537 0.717273 -3.98644 -9.35278
-94 1 11.0545 0.930228 4.99952 5.57476 -3.06583 5.10436
-95 2 11.2493 1.80197 4.63341 -8.70362 -0.159614 -5.22362
-96 2 10.8601 0.352804 4.24475 -0.891787 5.80331 3.4075
-97 1 4.31226 2.88036 13.174 -5.147 13.5187 -3.07305
-98 2 4.38813 3.36721 14.0053 4.89736 -4.04185 -0.502489
-99 2 4.16611 1.96327 13.4122 -1.31506 -9.67947 3.52696
-100 1 8.44169 10.2311 1.79631 7.56357 -11.9838 -1.9735
-101 2 8.31668 10.8926 2.47474 -4.45102 7.488 6.50539
-102 2 8.68604 9.43265 2.286 -2.4935 0.872154 -3.30188
-103 1 10.3613 1.71229 15.5051 2.98347 -4.15867 -5.41234
-104 2 11.2858 1.47948 15.6006 4.17674 0.252173 3.54686
-105 2 10.224 1.77346 14.5485 -4.83776 4.02156 4.39256
-106 1 2.62824 12.9587 7.89058 0.896502 -11.3927 -2.22701
-107 2 3.24219 13.4607 7.34422 -0.123332 4.88452 0.659902
-108 2 1.95928 12.6032 7.2874 1.64097 5.4786 -0.796639
-109 1 3.80872 11.636 4.95037 -11.7682 3.18495 22.2339
-110 2 3.64598 10.9456 5.61445 0.836076 6.10931 -6.44063
-111 2 2.95096 11.8687 4.56439 8.15456 -6.07271 -3.548
-112 1 6.68955 14.4669 16.969 -3.81156 3.78561 -6.36768
-113 2 7.31157 15.1356 17.2607 6.01474 -1.04117 -0.64393
-114 2 6.3928 14.7335 16.0851 0.840242 -1.58899 4.15547
-115 1 14.2051 14.5083 3.2908 -7.03725 6.3674 -0.58292
-116 2 13.7783 15.3639 3.15563 1.95336 -1.87129 -0.261548
-117 2 13.7683 14.1355 4.06228 2.52608 -4.66484 0.961916
-118 1 8.56009 18.0702 16.0712 3.20396 -8.67406 4.91505
-119 2 9.14753 17.3445 16.2475 -6.34669 -24.466 3.58587
-120 2 9.1857 0.126611 16.1642 1.87484 33.3672 -8.78222
-121 1 4.70115 1.72624 4.89274 27.4793 -6.96303 -5.48355
-122 2 3.95894 2.26041 5.13304 -17.2548 11.1403 -0.356707
-123 2 5.27782 2.26423 4.3214 -9.62564 -3.87491 4.20048
-124 1 15.0192 12.5587 16.5123 21.7041 14.8698 31.7439
-125 2 14.5985 12.983 17.2917 0.468388 -8.58398 -21.4185
-126 2 14.4797 12.5149 15.7347 -25.1252 4.80555 -9.98379
-127 1 15.7034 18.4851 16.8595 11.2428 14.4774 5.40242
-128 2 16.3726 18.3616 17.5507 -1.30019 6.81093 -3.04699
-129 2 15.2229 17.666 16.8625 -3.30988 -17.6635 -4.60623
-130 1 1.33118 1.27529 16.6047 -9.4861 0.393225 2.74141
-131 2 2.17004 1.71925 16.7831 -4.45817 3.09534 0.768406
-132 2 0.687638 1.66877 17.2201 8.28198 -2.79213 -3.95818
-133 1 18.1871 4.40384 15.9188 -4.2246 -5.6904 -13.4727
-134 2 18.0103 3.84369 15.1415 2.73285 7.2293 11.0268
-135 2 0.486098 4.58175 15.924 0.765927 0.250404 0.0527718
-136 1 12.1931 17.0307 16.1573 -7.03075 -8.39993 15.6705
-137 2 11.4402 16.4961 16.4862 10.3932 12.5123 -4.95214
-138 2 12.1197 17.0939 15.2076 -10.1529 0.179256 -12.7611
-139 1 16.106 2.59107 18.2096 -1.1157 3.6739 1.58184
-140 2 15.8464 3.51014 18.3379 -6.23469 -2.00336 3.76026
-141 2 15.8431 2.36085 17.3192 0.233798 0.882779 -7.24243
-142 1 6.71273 13.8002 10.1277 -4.97427 -8.24119 9.58999
-143 2 6.56779 13.4217 11.0085 1.93353 6.26249 -2.22943
-144 2 6.54815 13.0587 9.53715 2.49444 0.869035 -6.59786
-145 1 10.1873 18.4315 2.70955 18.3562 4.9239 2.5593
-146 2 10.5434 0.318979 1.97838 -6.6136 -2.73616 6.22508
-147 2 9.38189 18.0459 2.39836 -17.7025 -5.54205 -6.95436
-148 1 3.04496 17.7072 6.14474 -26.0897 -13.5421 -17.7616
-149 2 2.15406 17.5302 5.73662 26.1077 6.8467 16.2169
-150 2 3.64192 17.5514 5.40101 1.03601 7.77362 4.67988
-151 1 12.6273 16.8318 7.93854 -11.3452 0.662957 5.12661
-152 2 11.8845 16.2201 7.89678 1.40738 -6.80959 -10.3945
-153 2 12.3926 17.3902 8.68441 7.00662 7.84172 2.34647
-154 1 14.8855 15.2416 8.18261 -13.4645 13.8861 12.0711
-155 2 14.0556 15.7424 8.32689 13.5062 -6.9847 -4.51651
-156 2 15.2561 15.6092 7.37576 4.4997 -5.95581 -2.20609
-157 1 17.7963 18.2323 0.313468 22.8316 -1.73762 -16.8861
-158 2 18.5551 17.7341 -0.0636659 -20.2187 -0.580139 11.9305
-159 2 18.2144 0.43747 0.484185 -10.4644 5.54896 5.21224
-160 1 0.772309 10.5133 1.37975 -10.1333 -30.1062 6.79594
-161 2 0.0813059 9.81759 1.5081 15.2254 18.695 2.54909
-162 2 0.385285 11.1613 0.797203 -0.976125 9.32481 -5.57513
-163 1 1.78018 12.2676 3.33949 2.15539 9.4235 -7.57379
-164 2 1.54035 11.6193 2.6706 -4.1225 -6.27654 2.3776
-165 2 2.05243 13.0385 2.81809 -2.70385 -1.96831 6.56166
-166 1 0.659925 17.2426 4.96586 -18.1386 9.04401 18.0738
-167 2 0.178596 18.0473 5.21064 6.21229 2.02654 -16.1731
-168 2 0.324647 16.6226 5.62628 12.0605 -8.44774 -8.6881
-169 1 1.10032 0.835558 9.36207 -6.74911 6.08386 15.0138
-170 2 1.34007 0.666464 10.2949 -2.02307 -2.81345 -10.1719
-171 2 0.1714 0.592543 9.31025 -1.22709 -3.40717 -2.54195
-172 1 16.7505 2.35163 13.3289 8.60057 15.8485 -12.5846
-173 2 16.88 2.58008 12.3859 -1.48994 0.98841 16.7513
-174 2 16.5792 1.4154 13.3346 -5.94985 -15.1034 2.43107
-175 1 2.68711 15.9094 12.0537 -2.04437 -0.129745 31.1177
-176 2 3.02052 15.4906 12.8711 -6.40464 9.26827 -14.3072
-177 2 3.17282 15.5129 11.3342 0.535683 -2.02659 -8.3952
-178 1 16.4208 15.6182 6.1352 -21.1289 -3.6799 -9.5135
-179 2 17.2955 15.5836 6.51556 8.3115 3.57969 -3.1518
-180 2 16.3537 16.3493 5.49765 5.76519 -7.13598 7.22522
-181 1 5.79664 5.13529 11.8088 -4.38676 10.3557 2.90642
-182 2 5.60006 6.00552 12.2032 -0.739769 -8.67447 -3.0914
-183 2 5.02307 4.59055 11.9941 4.66701 -2.35447 -0.0408817
-184 1 15.1607 4.87263 0.806669 16.5091 -1.57376 7.82361
-185 2 14.8955 4.71033 1.72542 2.63671 -2.24198 -6.9535
-186 2 14.4069 5.23734 0.370441 -15.2288 7.71764 -6.62645
-187 1 16.3977 16.3968 1.96949 3.68196 12.8197 -24.7966
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-483 2 15.3124 5.02999 11.3646 -3.5924 -3.42311 1.83328
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-519 2 8.15954 12.512 7.86156 14.5216 4.72308 9.92056
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-523 1 4.11863 15.0886 9.98721 11.0177 -1.77256 -13.134
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-536 2 3.31938 9.77893 12.8076 -5.04245 -14.2298 4.61688
-537 2 3.71596 8.41411 13.4449 -4.1112 -0.429279 -5.2011
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-540 2 3.15464 8.85629 4.71231 4.40411 -9.17072 -19.7321
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-544 1 14.907 1.53023 1.85078 -7.37767 -15.1485 8.29721
-545 2 14.668 2.24872 2.45072 11.5035 7.56218 -5.89301
-546 2 15.6059 1.77377 1.2289 -9.91057 9.46649 1.95684
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-553 1 4.99693 12.9582 18.4618 -8.43591 -3.95032 12.7964
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-555 2 5.5701 13.4759 17.8974 6.4766 -1.03013 -3.5001
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-559 1 12.0334 3.10844 18.3299 11.3082 -20.8993 7.10454
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-561 2 12.3614 2.54753 17.6085 -4.58122 9.25845 0.807451
-562 1 13.192 12.7001 5.16537 5.21593 -6.7049 -2.26257
-563 2 13.6127 11.9331 4.74049 -3.39065 6.67562 5.25333
-564 2 13.2679 12.5364 6.11315 0.126366 6.17512 0.133491
-565 1 6.11282 7.21918 0.158665 1.88014 -14.5403 11.0752
-566 2 6.12514 8.17662 18.815 -2.86446 -0.617519 -0.818148
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-568 1 17.7111 15.8907 14.9544 -3.82577 1.28333 3.96962
-569 2 16.7386 15.9987 14.9233 18.3395 -0.0507343 -6.61585
-570 2 18.0408 15.7242 14.0577 -12.1828 1.42979 -0.226855
-571 1 13.1366 0.926204 16.6604 -4.9212 9.87611 -1.92759
-572 2 14.096 0.89187 16.7156 4.29984 -5.34206 5.94224
-573 2 12.8563 0.0335376 16.4436 -2.56348 -3.63873 3.02874
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-576 2 11.6006 13.8396 7.51991 -9.17062 7.88742 -1.04716
-577 1 17.6363 8.46247 2.12178 -2.04395 4.31685 9.18728
-578 2 16.787 8.41765 2.58806 4.70486 1.56362 -5.63911
-579 2 17.6123 7.75928 1.47082 0.631216 -3.65047 -4.17578
-580 1 12.4375 7.79355 2.00637 -2.34281 23.5579 2.73553
-581 2 11.9501 8.63365 1.95534 8.51098 -6.49732 1.55884
-582 2 12.0343 7.24559 1.33225 -2.11395 -7.52965 -2.88654
-583 1 12.0451 14.5968 10.4885 2.58602 -10.5702 -25.2135
-584 2 12.3016 14.3716 9.56719 -0.183055 2.34539 21.1217
-585 2 11.1058 14.7694 10.4266 -10.5567 0.791778 1.58055
-586 1 6.78603 6.87835 15.4866 -3.36028 4.68136 22.1121
-587 2 7.71026 7.02894 15.2668 2.14313 -2.1467 -3.22881
-588 2 6.63472 7.41247 16.2893 -0.664868 -8.24615 -12.946
-589 1 7.99755 4.5041 13.3499 24.8278 34.1767 5.68201
-590 2 7.17338 4.66838 12.8997 -9.34484 -1.26894 -9.57598
-591 2 8.42297 5.40326 13.4231 -14.2483 -32.2403 1.51042
-592 1 13.3614 12.2059 14.3726 -2.68828 -3.01756 -2.25781
-593 2 13.124 11.2722 14.2967 -0.0467593 -0.437755 2.8377
-594 2 13.7081 12.4264 13.5024 2.10157 3.54991 -1.69903
-595 1 14.5654 9.5448 7.2719 7.4337 1.87458 1.84958
-596 2 15.4192 9.97446 7.42049 -0.421966 -1.69006 0.109976
-597 2 13.9603 9.96019 7.88547 -6.00597 1.06642 2.40823
-598 1 12.7021 16.8399 3.28406 2.1329 2.22559 -4.89416
-599 2 12.9627 17.2776 4.09814 -1.16793 0.633127 5.57798
-600 2 12.5029 17.5595 2.67417 -2.21511 -1.15635 -1.62469
-601 1 1.01088 7.06774 17.3689 20.0897 -7.47151 2.1243
-602 2 0.171968 6.83932 17.7636 -13.4375 4.7826 3.09836
-603 2 0.861358 7.69882 16.662 -3.49993 1.38105 -6.69635
-604 1 12.9265 4.90969 15.692 -1.72339 7.7777 5.20839
-605 2 13.7461 4.44088 15.8455 2.50132 -9.36464 -4.69309
-606 2 13.1831 5.83499 15.7716 0.254864 4.72294 -0.0726576
-607 1 2.3277 3.38915 5.11911 5.08689 -5.27649 -8.37414
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-609 2 2.79757 4.13118 5.49603 6.03185 12.6803 -1.33855
-610 1 8.22299 10.983 13.6596 -2.68868 6.78672 22.55
-611 2 8.37046 10.9349 14.6227 -7.71168 -0.54916 -12.6902
-612 2 9.06889 10.7219 13.2955 2.07822 -5.6604 -8.58071
-613 1 12.9566 1.54883 13.2404 -6.45532 19.0424 -4.61407
-614 2 13.4436 1.59622 12.409 4.66376 -6.5769 4.30334
-615 2 12.5511 2.44176 13.2892 3.97521 -19.3883 2.5587
-616 1 6.59697 13.6382 2.12308 -19.53 14.6785 -2.92569
-617 2 5.9569 13.9305 2.80289 7.92829 -3.31956 -9.9577
-618 2 7.23585 13.1086 2.59101 5.128 -6.56439 5.02766
-619 1 15.8657 6.47234 12.6041 4.99369 -6.06314 4.28807
-620 2 16.4551 6.98041 12.0348 -2.62867 1.80518 0.0955392
-621 2 16.3109 6.45259 13.4696 -4.62358 3.40022 -7.66147
-622 1 16.7868 0.706192 9.5524 8.10763 10.4692 12.0206
-623 2 16.4993 18.5236 9.95191 3.55616 -11.3811 -4.24312
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-629 2 2.27492 8.26466 18.2845 10.7138 4.85897 15.9492
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-634 1 6.85077 15.7563 6.70738 -11.7521 -4.07497 3.77538
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-637 1 6.48958 12.9529 5.78988 1.80967 -1.32299 -1.48619
-638 2 6.5811 13.8382 6.15183 4.24501 4.33378 1.70513
-639 2 6.11675 12.413 6.49523 0.159424 2.05888 1.44919
-640 1 16.7629 12.5191 9.71336 -1.62109 -11.3708 1.97787
-641 2 17.0324 11.8284 9.09183 -7.38478 2.50021 2.06117
-642 2 17.4395 13.1763 9.61316 3.98731 12.5093 -0.628579
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-645 2 5.63039 2.60429 2.05445 8.60419 4.25286 3.07741
-646 1 10.7636 3.09526 3.23748 -2.12809 -1.19847 1.63085
-647 2 10.0581 3.70038 3.49376 4.9418 2.80865 -0.749542
-648 2 10.4122 2.60071 2.48751 -0.504171 1.44253 0.108713
-ITEM: TIMESTEP
-80
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.8014 6.74321 17.9894 -25.71 0.163943 4.88408
-2 2 7.93592 6.85831 18.4426 18.3019 -2.2716 -9.29
-3 2 8.62145 6.12739 17.2721 4.06901 -0.284928 0.869098
-4 1 0.193099 8.36013 6.75275 5.74913 -14.5769 25.1987
-5 2 0.349094 8.05034 5.86501 -0.249861 0.708817 -17.2091
-6 2 0.558161 7.64099 7.32168 -7.5605 18.9357 -7.69302
-7 1 8.61156 0.29086 6.89037 18.8351 -6.84677 1.91716
-8 2 9.54524 0.192133 6.6105 -17.2936 6.40231 3.46958
-9 2 8.24205 0.986486 6.33979 -0.485036 0.67975 -2.4356
-10 1 6.46061 1.74084 11.7563 18.0716 -9.05138 -10.6926
-11 2 5.90902 2.36746 12.1907 -18.8993 15.6687 11.8916
-12 2 5.86943 1.07894 11.3852 -0.461453 -6.159 1.34784
-13 1 6.94761 5.53992 2.37529 -6.07193 26.0011 19.9509
-14 2 6.56484 5.89454 3.23997 6.76459 -12.0871 -41.8379
-15 2 6.81469 6.2225 1.67437 0.333839 -16.9501 17.8189
-16 1 16.2464 10.2212 16.095 -30.9636 -1.96085 19.7441
-17 2 16.8891 10.4896 15.4774 30.9665 9.88757 -18.0257
-18 2 15.7638 11.031 16.3423 6.62567 -11.9253 -3.68232
-19 1 10.7594 14.9468 2.28506 -10.192 -15.3258 -5.27915
-20 2 10.552 14.3194 2.98639 5.50444 -0.296801 2.35986
-21 2 11.1642 15.6696 2.7411 11.3222 17.7739 6.10774
-22 1 17.1862 8.22111 10.8759 16.4539 0.643281 -9.91552
-23 2 16.576 8.81969 11.3105 -3.64966 6.67804 4.28607
-24 2 17.949 8.77387 10.614 -8.44523 -5.92405 1.0378
-25 1 14.6358 16.0024 16.3895 25.5058 -11.0228 4.42293
-26 2 13.7352 16.2786 16.3126 -22.3429 5.97271 0.576342
-27 2 14.7081 15.5263 17.2386 -3.54281 4.69451 -12.0743
-28 1 12.1273 13.3164 0.564829 -0.361627 4.24339 0.0908299
-29 2 11.7754 13.443 18.3303 1.85705 -5.04776 -15.4247
-30 2 11.6653 13.9884 1.07404 2.42612 -1.45379 10.2607
-31 1 9.30563 5.48822 3.87958 6.5447 0.0363683 25.4904
-32 2 8.87806 5.40536 4.77034 1.54217 -0.907852 -25.4465
-33 2 8.62277 5.52424 3.19838 -5.81373 -1.17005 3.72822
-34 1 1.59219 3.96918 11.5778 -9.84269 42.1113 -23.7424
-35 2 1.65598 4.94531 11.7448 -5.32168 -23.4604 1.30407
-36 2 2.08682 3.52502 12.2368 16.8537 -14.859 24.6718
-37 1 2.0876 6.92307 8.18563 -3.73767 -8.57072 -0.0346284
-38 2 2.39381 7.30463 9.00964 5.23298 7.68032 1.6714
-39 2 2.09597 5.97338 8.35948 -3.7573 0.82597 0.238295
-40 1 5.28961 4.49122 7.85762 -5.23337 8.41869 1.15392
-41 2 5.42981 3.54006 7.92701 -4.09922 -6.37036 -7.26013
-42 2 4.64396 4.70759 7.15783 7.0556 -5.183 4.67383
-43 1 3.36027 2.89954 17.3915 -17.4395 12.4687 22.0366
-44 2 4.05476 3.43419 17.006 5.24509 0.828911 -8.29254
-45 2 2.77379 3.5226 17.8911 18.871 -11.3769 -11.5396
-46 1 7.49453 5.42535 6.18785 1.1565 -0.337813 22.5495
-47 2 7.9164 5.96716 6.90215 -9.87324 -14.4944 -23.4171
-48 2 6.89327 4.79051 6.63979 12.0833 17.318 -7.46699
-49 1 9.81909 7.02563 12.0706 7.31099 -1.858 8.99458
-50 2 10.1534 6.27284 11.5881 4.21769 -4.6772 -1.38273
-51 2 9.09614 7.33889 11.5389 -11.6555 6.63577 -10.586
-52 1 13.987 3.72336 8.09074 -16.8343 16.962 -37.2017
-53 2 13.5442 4.52839 7.7245 12.4076 -19.615 9.33911
-54 2 14.2201 3.91921 8.97962 7.00657 7.67382 26.2916
-55 1 4.5104 17.1281 3.91533 10.7578 31.6451 -21.4766
-56 2 5.3439 17.6347 3.91183 -5.56531 -14.4645 11.3324
-57 2 4.01019 17.58 3.20396 0.717673 -14.6313 13.083
-58 1 16.3456 16.5752 10.4878 9.47486 -6.83722 -28.8723
-59 2 15.5139 16.524 10.9378 -17.3385 1.90191 12.1775
-60 2 16.1667 16.1386 9.62748 3.54118 4.50203 14.5107
-61 1 1.9669 4.78352 0.127126 -0.739304 -4.30462 13.1261
-62 2 2.4124 5.1813 0.904759 -4.07407 -0.50297 -16.3737
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-593 2 13.3071 11.2456 14.3976 -5.0343 3.13323 -4.4607
-594 2 13.6638 12.4664 13.5147 0.299935 -1.6824 -0.371902
-595 1 14.5332 9.57639 7.29372 1.70864 -17.4355 -8.36329
-596 2 15.3543 10.0193 7.49698 9.6305 7.8311 1.84335
-597 2 13.8455 10.0241 7.76467 -11.6358 9.67674 12.3645
-598 1 12.6873 16.8129 3.32056 7.83014 22.6359 -6.17069
-599 2 12.905 17.3242 4.12577 -3.6908 -4.91509 -14.526
-600 2 12.6713 17.4548 2.56832 -2.22777 -11.4506 21.1383
-601 1 1.00404 7.03926 17.3541 -3.3312 4.1638 -9.33324
-602 2 0.198847 6.6977 17.7452 -7.86562 1.94891 9.68399
-603 2 0.682364 7.69734 16.7196 12.0745 -4.24482 -2.37704
-604 1 12.9524 4.87174 15.7195 8.90342 0.650689 -3.85785
-605 2 13.7851 4.36673 15.5939 -16.3603 12.0475 7.07164
-606 2 13.1756 5.81397 15.8059 7.81047 -7.07308 -0.568692
-607 1 2.31363 3.41121 5.09984 1.34414 -8.27729 12.6429
-608 2 1.77118 2.94066 5.78541 14.4044 18.7697 -14.1923
-609 2 2.78995 4.15649 5.52715 -11.381 -10.4766 -6.15296
-610 1 8.18617 10.9369 13.7076 0.678078 1.53711 40.2692
-611 2 8.26353 10.8511 14.7174 0.0908521 -0.97824 -49.4206
-612 2 8.97116 10.5326 13.3071 -0.268246 2.83437 5.42064
-613 1 12.9797 1.57395 13.2253 -11.1668 13.2146 -3.30054
-614 2 13.4836 1.606 12.3812 -13.0456 2.80048 17.4401
-615 2 12.3844 2.37352 13.292 24.5144 -24.3843 -9.90982
-616 1 6.623 13.6575 2.08401 -19.1133 11.282 9.3836
-617 2 5.9939 13.9784 2.7781 14.9337 -6.87798 -17.2483
-618 2 7.26745 13.1178 2.55198 -2.04458 -0.845032 2.89429
-619 1 15.8406 6.42424 12.5401 -13.2713 -11.8586 11.2716
-620 2 16.4194 6.98592 12.0445 9.49352 10.2235 -13.5209
-621 2 16.1454 6.51524 13.4484 4.14662 -0.822673 1.52229
-622 1 16.7707 0.701968 9.54479 -0.33564 -15.5889 9.3319
-623 2 16.6398 18.4357 9.88026 3.64558 8.61996 -2.27841
-624 2 16.2643 0.755347 8.72872 -0.899564 4.78829 -7.90839
-625 1 6.16924 11.6733 8.25771 14.6298 -10.0406 -3.26225
-626 2 5.33846 11.3866 8.66461 9.26092 -3.17897 1.03444
-627 2 6.69681 10.8652 8.03849 -20.9756 15.4878 5.14008
-628 1 2.79271 8.6573 0.35403 -23.76 -9.02274 -22.2632
-629 2 2.25448 8.23641 18.2541 16.977 17.0562 34.1458
-630 2 2.21462 9.29512 0.821612 5.57875 -9.71134 -10.0126
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-633 2 10.3272 10.2595 5.65755 0.987804 2.37269 11.054
-634 1 6.86896 15.7547 6.74185 -9.45188 0.350857 10.5778
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-636 2 6.86937 16.4078 6.03145 5.97827 -1.66506 -1.56051
-637 1 6.52554 12.9289 5.84178 -0.357514 -5.09084 -2.41361
-638 2 6.62829 13.798 6.2286 3.16894 9.75908 1.28602
-639 2 6.09212 12.3914 6.51525 3.69897 1.96572 0.733322
-640 1 16.7568 12.518 9.72465 -9.23185 -13.2632 0.47822
-641 2 16.902 11.7866 9.09243 0.130969 14.0381 8.74694
-642 2 17.3592 13.2171 9.48659 4.61146 3.47499 -3.98224
-643 1 6.24919 2.86496 2.77119 -11.0856 -12.869 -3.38869
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-645 2 5.68088 2.55654 2.04869 4.52067 -4.17334 4.94091
-646 1 10.7277 3.04594 3.24275 -5.68944 3.06595 0.875255
-647 2 10.1765 3.79746 3.50451 2.82785 -3.23936 -2.03517
-648 2 10.278 2.63972 2.48897 0.815959 0.513447 0.723514
-ITEM: TIMESTEP
-90
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.787 6.66827 17.9842 -16.1402 -3.16192 1.04025
-2 2 7.92621 6.66814 18.4555 15.1954 -0.455805 -12.5376
-3 2 8.71175 6.0436 17.2441 2.25338 3.19171 10.1252
-4 1 0.22099 8.38854 6.75163 1.7867 -5.58088 53.0968
-5 2 0.258391 8.22026 5.83332 5.30707 -13.3892 -38.1472
-6 2 0.61579 7.61263 7.23543 -10.6686 22.8516 -15.6901
-7 1 8.66795 0.370206 6.9239 18.6241 3.37743 -9.56875
-8 2 9.59619 0.315354 6.61478 -16.3273 1.21351 7.23111
-9 2 8.27983 1.03351 6.33448 -2.90229 -5.54848 4.92815
-10 1 6.43573 1.74596 11.7835 34.1799 -16.6044 -13.764
-11 2 5.93979 2.40996 12.1988 -27.1883 29.6469 18.8725
-12 2 5.80753 1.07598 11.5419 -8.40397 -16.9848 -5.34211
-13 1 6.95318 5.50156 2.37044 -56.4905 40.6357 15.9903
-14 2 6.31995 5.85318 3.09808 38.0444 -22.8427 -29.8317
-15 2 6.63738 6.03683 1.59693 20.7004 -19.4106 17.4304
-16 1 16.2563 10.1963 16.0713 -10.5934 -3.27458 3.94447
-17 2 16.9716 10.3961 15.4827 15.3322 4.9096 -4.70747
-18 2 15.8903 11.0434 16.3496 -2.84586 0.096923 -3.72852
-19 1 10.8156 14.9572 2.29652 -13.5477 -14.1276 -10.2117
-20 2 10.6343 14.4303 3.07787 2.79926 -3.05354 4.26547
-21 2 11.1766 15.7627 2.6355 11.3372 16.7492 6.7502
-22 1 17.2002 8.21443 10.9436 15.2126 5.40823 -8.20499
-23 2 16.6458 8.84622 11.4125 -4.33506 2.62691 -0.328418
-24 2 17.9515 8.74734 10.6145 -8.68143 -7.05886 2.54317
-25 1 14.6067 16.0259 16.3377 27.3765 -5.03456 2.51249
-26 2 13.6996 16.2768 16.4047 -22.3019 9.86517 -5.17321
-27 2 14.7963 15.6285 17.196 -1.96556 -8.36093 -2.03831
-28 1 12.1458 13.2907 0.563101 15.519 -14.4585 7.5186
-29 2 11.8598 13.3671 18.2945 -8.9445 7.51312 -6.12139
-30 2 11.6592 13.8773 1.15113 -3.3891 6.78651 -5.827
-31 1 9.32161 5.49231 3.86239 -40.7454 -0.097831 27.7
-32 2 8.82419 5.45502 4.73277 24.2157 -2.28744 -25.4595
-33 2 8.56838 5.45751 3.23664 18.1191 1.43276 -0.568008
-34 1 1.5546 3.92475 11.5547 -2.15894 45.2634 -4.40984
-35 2 1.55046 4.88574 11.8201 -3.55694 -26.3933 -6.97822
-36 2 1.92957 3.45678 12.2837 10.4321 -13.9157 16.7147
-37 1 2.10319 6.96614 8.15085 -9.44208 -8.37285 -17.308
-38 2 2.4095 7.43328 8.92365 8.57391 0.445975 10.2393
-39 2 2.10294 6.01871 8.3456 1.70875 2.69997 7.84786
-40 1 5.23855 4.482 7.82422 -14.5525 -1.69806 -15.7353
-41 2 5.37847 3.52895 7.72628 3.24739 1.15002 6.52498
-42 2 4.55634 4.7134 7.1559 12.5144 1.33119 10.811
-43 1 3.38552 2.88255 17.3879 -7.38377 33.0145 14.859
-44 2 4.08387 3.35622 16.9066 -6.09174 -4.5148 -0.339366
-45 2 2.81217 3.57956 17.8286 22.0641 -22.8641 -14.398
-46 1 7.5324 5.43864 6.19559 -6.90202 6.90038 35.1799
-47 2 8.08818 5.95892 6.84983 -22.5477 -17.4794 -25.4925
-48 2 6.78022 5.04202 6.71812 26.5249 9.35209 -13.645
-49 1 9.82024 7.03039 12.0775 19.8901 0.0780072 21.9724
-50 2 10.117 6.21395 11.6931 4.07542 -9.22938 -4.80372
-51 2 9.09589 7.30435 11.5485 -23.243 9.22364 -20.0663
-52 1 13.9806 3.7694 8.09667 -19.6388 4.31534 -31.7671
-53 2 13.3819 4.49155 7.81719 15.167 -9.87345 1.12215
-54 2 14.3046 4.00637 8.94223 9.52837 8.93591 30.7953
-55 1 4.52742 17.134 3.88467 -0.450754 13.2049 4.39156
-56 2 5.37483 17.5703 4.13521 -18.32 -2.84079 -10.9512
-57 2 3.94957 17.708 3.32475 23.4139 -10.9615 8.41036
-58 1 16.2726 16.5634 10.552 38.1711 -6.17539 -26.5181
-59 2 15.4837 16.6086 11.0514 -31.396 0.528555 16.213
-60 2 16.0986 15.9648 9.80419 -5.24542 6.81385 7.69127
-61 1 1.94125 4.78402 0.0638345 24.0582 25.3647 11.1071
-62 2 2.62474 5.1599 0.67023 -17.1428 -14.5257 -4.57865
-63 2 1.76164 5.54704 18.141 -7.28608 -7.40463 -3.41134
-64 1 11.2518 13.2771 16.4354 2.60185 -12.9515 -12.3757
-65 2 10.6918 12.4717 16.5304 19.7397 14.6013 -5.52798
-66 2 11.8919 13.1107 15.7025 -16.8897 -0.368153 14.685
-67 1 10.0575 10.919 16.7613 6.16873 -18.0385 3.66167
-68 2 10.4442 10.0133 16.8612 -13.1447 30.924 -0.515142
-69 2 9.09987 10.8482 16.7186 0.711039 -4.16381 0.34444
-70 1 11.8614 17.5086 13.5019 6.48767 -7.71286 -13.5562
-71 2 12.4999 17.0938 12.8959 -9.94411 -4.10313 8.27478
-72 2 12.0757 18.4326 13.4127 -0.0140719 16.2542 2.74368
-73 1 6.39981 9.50139 12.337 -4.6648 -8.8035 -19.3883
-74 2 6.97362 9.2422 11.6012 -0.80266 1.15987 5.77958
-75 2 6.9622 9.95325 12.9581 6.38846 6.66359 6.95977
-76 1 16.2975 12.8974 2.78222 -12.345 -27.8929 4.9875
-77 2 17.1496 13.2141 2.51749 15.349 9.48057 -2.38836
-78 2 15.7502 13.672 2.87844 -10.3717 9.81447 0.854078
-79 1 0.774 12.7819 5.86324 -32.223 -2.64552 -12.7856
-80 2 1.10971 12.9185 4.95432 -4.25214 -7.81578 11.8108
-81 2 18.4306 12.6074 5.76822 36.341 8.50215 1.05579
-82 1 5.29891 16.3721 18.4261 6.47 -16.9938 9.7884
-83 2 5.51669 15.4746 18.1046 -4.53971 18.6444 -2.10572
-84 2 5.85038 16.4657 0.570301 -5.83847 6.29943 -2.02707
-85 1 0.695227 7.70772 4.16735 36.5725 18.4792 -22.7587
-86 2 0.10368 7.96447 3.43723 6.76909 -3.37176 10.733
-87 2 1.60166 8.10351 3.91123 -45.3891 -20.8895 14.9183
-88 1 3.19365 9.10151 6.50287 -37.0597 -13.4257 3.63648
-89 2 3.6513 8.68447 7.23829 0.216969 0.250287 -1.31356
-90 2 2.24726 8.75126 6.54108 37.1121 17.8096 0.286984
-91 1 7.35199 10.4473 16.1779 -19.0362 -10.3824 27.97
-92 2 6.56517 10.9544 15.9216 9.49501 -5.7134 5.26362
-93 2 7.13832 10.0279 17.0488 0.309364 15.3336 -19.7914
-94 1 11.0163 0.890853 5.00632 -3.98909 -12.3472 3.8442
-95 2 10.8807 1.76939 4.61668 6.53092 -8.55309 -4.92776
-96 2 10.738 0.225438 4.34173 2.35985 18.608 2.04389
-97 1 4.21667 2.95093 13.149 10.2014 -19.1015 31.4776
-98 2 4.53515 3.41914 13.9504 -8.71013 -4.86526 -13.316
-99 2 4.15898 1.99936 13.4513 -0.534052 25.4454 -15.6313
-100 1 8.50322 10.2612 1.79208 -4.34668 -17.3092 21.2914
-101 2 8.27549 10.8526 2.5321 5.30441 -1.44182 -6.44774
-102 2 8.58493 9.36982 2.21324 2.85947 21.4101 -9.02924
-103 1 10.3161 1.69184 15.4745 -6.1912 0.342966 -7.58309
-104 2 11.1781 1.38278 15.7166 17.9205 -0.758309 5.87707
-105 2 10.347 1.84648 14.5196 -5.50104 2.18071 3.0962
-106 1 2.60936 12.9662 7.92592 -2.1007 2.96569 -8.82009
-107 2 3.10883 13.7131 7.55922 1.74385 -4.33572 0.675454
-108 2 1.96491 12.7329 7.23617 6.25685 -1.04193 4.90183
-109 1 3.83706 11.6816 4.96058 -22.5573 -14.4893 8.95363
-110 2 3.56827 11.1846 5.76493 10.0033 8.11351 -16.9036
-111 2 3.08816 11.5736 4.33469 10.7007 11.5305 11.906
-112 1 6.6582 14.5337 16.9912 3.19916 -10.5164 -7.18554
-113 2 7.36558 15.1576 17.1605 2.12516 -0.469731 1.77687
-114 2 6.47854 14.5937 16.0445 -2.82585 4.49818 1.60201
-115 1 14.2037 14.4903 3.21857 16.956 -7.57282 -16.8086
-116 2 13.9492 15.374 3.44691 -9.21692 15.261 -0.929302
-117 2 13.8764 13.9351 3.91269 -8.69982 -10.6193 13.7942
-118 1 8.69855 18.0357 16.1264 41.5507 -6.08144 10.5978
-119 2 9.33855 17.4056 16.5195 -30.3672 -5.67283 -6.86348
-120 2 9.34419 0.0405339 15.8183 -19.2067 16.0047 -5.03817
-121 1 4.69307 1.79842 4.89677 16.2385 30.5389 -26.6001
-122 2 3.80396 2.19318 4.80489 14.8244 -2.46841 6.40587
-123 2 5.29999 2.32882 4.27745 -28.5893 -25.5208 24.7929
-124 1 15.0277 12.5795 16.5521 32.6678 1.07726 26.51
-125 2 14.723 12.7481 17.4682 -6.07814 3.10734 -21.8061
-126 2 14.3421 12.5499 15.8992 -22.7964 0.862239 -7.92322
-127 1 15.7044 18.5089 16.8468 26.9219 -3.0014 45.6431
-128 2 16.268 18.6119 17.6883 -20.0241 -2.05323 -42.0683
-129 2 15.5234 17.5608 16.7959 -6.5303 3.1055 -1.70461
-130 1 1.37672 1.34924 16.652 -10.0314 2.12664 3.94932
-131 2 2.13238 1.94076 16.8287 -14.5592 -12.7899 -0.0819953
-132 2 0.657997 1.59844 17.2733 17.8805 -0.89879 -9.33461
-133 1 18.2331 4.34642 15.9005 -0.884234 -3.04582 -21.1642
-134 2 17.8346 3.73179 15.2509 9.01129 10.3034 11.7071
-135 2 0.449037 4.61451 15.5361 -9.49368 -5.77709 6.1071
-136 1 12.1007 17.0847 16.1341 -21.8736 -13.8645 50.4236
-137 2 11.3773 16.6353 16.6829 29.7152 15.2039 -30.2146
-138 2 11.8045 17.1565 15.2358 -4.92233 -3.24187 -16.5992
-139 1 16.1203 2.66556 18.245 -33.6191 11.8512 -24.8852
-140 2 15.5683 3.39571 18.6154 19.5646 -10.4389 -9.45588
-141 2 15.8602 2.60471 17.2935 4.4965 0.524143 22.3318
-142 1 6.68711 13.7575 10.0686 6.57394 0.780895 15.4701
-143 2 6.65896 13.3749 10.963 -3.37269 2.77311 -6.77332
-144 2 6.71723 13.0193 9.46247 -3.0919 -8.05072 -6.49535
-145 1 10.1832 18.4638 2.68288 15.4984 11.1175 -14.1442
-146 2 10.4797 0.410785 1.94548 -7.56539 -13.8801 19.3089
-147 2 9.29042 18.2071 2.48382 -12.5464 -2.66261 -5.58966
-148 1 3.06565 17.654 6.19973 -11.4817 2.82915 -15.5316
-149 2 2.17867 17.6912 5.79869 7.15707 -3.68965 15.0105
-150 2 3.60434 17.7569 5.40979 11.429 -4.57556 5.13078
-151 1 12.6359 16.7831 7.87678 -34.4323 5.42099 5.88286
-152 2 11.8215 16.2589 7.70694 19.4452 0.972157 -0.554869
-153 2 12.3283 17.4377 8.53506 12.9634 -4.48143 -6.06952
-154 1 14.8812 15.2555 8.26349 -9.13488 6.23831 13.721
-155 2 14.2179 15.9485 8.09528 6.25869 -7.42326 0.874894
-156 2 15.4123 15.1764 7.46942 0.572987 8.13089 -2.89012
-157 1 17.8363 18.2748 0.235726 -36.9104 2.14965 -2.72595
-158 2 18.5544 17.6878 0.132306 25.4932 -25.6882 -8.95291
-159 2 18.2375 0.371142 0.648791 5.78715 27.9621 12.2792
-160 1 0.76648 10.5228 1.42349 -23.6052 -44.6853 36.9297
-161 2 -0.0625164 10.0248 1.72181 36.7073 15.4552 -13.6362
-162 2 0.483164 11.1861 0.82966 -10.4498 25.872 -24.2739
-163 1 1.81496 12.3027 3.28068 4.06427 7.40541 18.1542
-164 2 1.38036 11.6556 2.74613 -8.62838 -16.0879 -14.4133
-165 2 2.12935 12.9782 2.6808 0.203437 6.54347 -1.70293
-166 1 0.715096 17.2857 4.99328 6.02973 16.9927 -22.851
-167 2 -0.0549074 17.8034 5.17132 -8.63108 24.1627 -3.07112
-168 2 0.561936 16.5317 5.51148 1.70853 -39.3498 23.4345
-169 1 1.0126 0.815092 9.34853 9.77893 1.05612 10.9097
-170 2 1.24172 0.537916 10.2451 4.93082 3.28815 4.21298
-171 2 0.133534 0.483606 9.24599 -18.3012 -2.93221 -7.23643
-172 1 16.7899 2.36695 13.4143 1.34336 11.0529 -24.546
-173 2 16.9036 2.71504 12.491 -0.235106 -7.90147 26.8103
-174 2 16.4417 1.47344 13.309 3.25474 -1.82726 5.59598
-175 1 2.66167 16.0077 12.0598 12.6303 -22.6944 6.71055
-176 2 3.01062 15.6298 12.8947 -8.01809 9.38789 -15.4913
-177 2 3.11281 15.5097 11.3415 -7.7677 12.8204 10.8964
-178 1 16.364 15.512 6.14932 19.0855 9.58845 -19.9598
-179 2 17.3177 15.4404 6.40388 -23.0707 9.20906 -7.80583
-180 2 16.2465 16.2844 5.52559 8.28806 -24.9431 19.8586
-181 1 5.77951 5.20043 11.8033 8.47507 -20.9263 -15.707
-182 2 5.6405 6.00993 12.2754 -6.27864 14.793 10.9641
-183 2 5.18835 4.5564 12.2066 -2.11002 -1.11499 -2.91817
-184 1 15.1794 4.92089 0.775894 -18.0102 -8.76269 31.4284
-185 2 14.9497 4.67568 1.72392 8.26683 8.97624 -32.6089
-186 2 14.3636 5.23769 0.366515 4.70525 -0.664057 3.69432
-187 1 16.3975 16.4382 1.83859 15.8969 -1.83249 -31.9545
-188 2 16.3175 16.7184 2.73629 -8.02889 11.6848 21.5541
-189 2 16.8259 17.1655 1.34034 -8.03244 -7.80667 10.4102
-190 1 0.153841 4.83744 3.963 18.3567 41.8245 -8.83163
-191 2 0.481764 5.78512 3.86014 -17.0028 -34.1388 7.97498
-192 2 0.952119 4.32423 4.11352 -0.77715 -2.59924 4.82879
-193 1 2.94647 15.0748 15.1079 -17.5423 -9.74792 39.2804
-194 2 2.84668 14.6538 16.0052 7.88621 4.55617 -28.9019
-195 2 2.37581 15.8415 15.2342 5.36547 9.02165 -11.4736
-196 1 1.04118 14.6398 9.41517 21.0794 -20.4815 -17.0137
-197 2 1.63478 13.9208 9.06194 -19.3512 25.5288 8.96267
-198 2 0.7851 14.3144 10.2695 -7.28135 -4.68142 11.1743
-199 1 13.5343 16.512 11.5541 0.415781 17.9887 -13.1724
-200 2 13.2087 17.3014 11.0493 5.42519 -19.6136 10.4452
-201 2 13.1525 15.7431 11.1062 -5.37134 4.1326 5.42785
-202 1 4.79073 1.57335 0.678685 -10.2425 -16.6589 -0.602312
-203 2 4.2243 2.02466 0.0269211 5.06007 -3.50169 9.95598
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-471 2 4.61921 18.235 10.0106 18.3134 -6.11244 18.1083
-472 1 7.63344 17.4775 1.60819 -12.3126 -2.35291 35.094
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-474 2 7.64482 18.174 0.971148 2.96613 14.6858 -21.2308
-475 1 1.92556 12.9088 13.6099 -6.92879 6.84011 17.0322
-476 2 1.40166 12.3078 14.1747 6.51182 9.66465 -5.96466
-477 2 2.01688 13.7519 14.1152 3.80073 -20.221 -11.3532
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-479 2 9.80961 6.04203 15.1542 10.8193 -23.4577 14.2182
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-482 2 16.185 4.03181 10.6852 9.89086 1.55812 4.86514
-483 2 15.2046 4.88146 11.5266 6.28069 5.56792 1.9642
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-486 2 10.4171 6.41156 18.6664 16.019 -11.974 -2.10863
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-488 2 18.0937 12.0014 14.1715 8.36132 -18.8326 26.0479
-489 2 18.3027 12.0103 15.7035 0.536699 7.83234 4.13522
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-492 2 7.97664 9.07639 7.31215 4.33333 -2.45816 -2.54611
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-494 2 0.676524 15.5664 11.9851 -14.9026 2.39255 4.26485
-495 2 17.8062 15.8491 11.6143 4.55299 -1.04774 1.98359
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-504 2 13.04 0.683861 10.1001 -20.831 -28.6711 -0.571217
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-536 2 3.45638 9.64099 12.8192 4.11354 12.8609 -3.4499
-537 2 3.6113 8.17746 13.175 10.7686 -6.78904 5.39462
-538 1 3.18595 8.60313 3.78164 6.49512 -8.67182 57.5105
-539 2 3.58728 9.20701 3.1814 16.1034 15.9636 -13.6327
-540 2 3.51933 8.8716 4.70776 -18.429 -13.2453 -44.8458
-541 1 5.73851 7.25721 8.5964 -4.13987 -1.96532 11.6754
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-544 1 14.9081 1.62503 1.83745 -8.73365 -28.3512 -14.8102
-545 2 15.1675 2.29904 2.4498 2.46531 19.8996 4.15138
-546 2 15.1848 1.81402 0.924567 6.2551 4.83326 15.3454
-547 1 8.63912 15.0489 0.67096 1.85438 -3.84451 5.87273
-548 2 9.43742 14.948 1.21756 -6.6173 4.03251 -1.68679
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-551 2 14.7125 0.994492 6.68707 24.0317 7.87524 16.0302
-552 2 15.0797 2.33705 7.33252 4.46076 -6.95989 4.74521
-553 1 4.93029 12.8913 18.4644 10.9792 1.21933 18.1223
-554 2 5.27563 12.987 0.740174 -6.01723 -1.47567 -19.726
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-557 2 15.9315 9.21769 17.4147 -18.0717 -17.5644 15.7946
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-561 2 12.4778 2.40933 17.9385 -7.35096 7.48199 -3.86664
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-563 2 13.4958 11.8346 4.97314 2.3467 3.28367 -0.068752
-564 2 13.4618 12.8881 6.09814 -4.13789 -2.12194 -0.520265
-565 1 6.18108 7.13483 0.245639 -8.98659 -24.3205 -5.24363
-566 2 6.15368 8.0627 19.0493 5.02048 26.2765 -0.395042
-567 2 5.28324 6.84248 0.444666 1.40419 -2.69741 2.9636
-568 1 17.7469 15.8806 14.9091 -16.6307 4.82259 1.60218
-569 2 16.7811 16.0196 14.9781 16.1488 -1.66255 -6.01934
-570 2 17.9228 15.7652 13.9648 -0.217809 -0.705292 2.49903
-571 1 13.1074 0.925484 16.7107 3.18003 -6.63181 9.52558
-572 2 14.0398 0.701227 16.9047 -10.9319 3.14101 -7.94235
-573 2 12.6435 0.0729893 16.6565 6.11054 4.53406 -2.82687
-574 1 10.8779 14.5049 7.42771 23.1657 22.4115 -16.2389
-575 2 10.1426 13.9786 7.6854 -20.2069 -15.6201 11.4355
-576 2 11.6544 13.9411 7.50544 0.873985 -2.97227 1.69423
-577 1 17.7332 8.41688 2.16357 9.83329 25.3003 13.1733
-578 2 16.8474 8.49196 2.51389 -11.5025 -5.56634 1.51969
-579 2 17.684 7.86174 1.40275 -6.79002 -17.3841 -17.6814
-580 1 12.5241 7.78132 2.0423 -1.44154 17.0415 -14.1456
-581 2 12.3356 8.69211 1.74465 0.56853 -10.9135 10.1338
-582 2 12.0507 7.22418 1.41137 4.13261 -1.84431 -3.3422
-583 1 12.0402 14.5123 10.5082 -18.3289 -2.04433 -49.0296
-584 2 12.3885 14.3833 9.58045 -11.5085 2.39427 35.0464
-585 2 11.0712 14.6752 10.3612 24.5139 -2.29095 9.58119
-586 1 6.7433 6.75035 15.5111 8.69017 25.9379 21.8943
-587 2 7.64047 7.11596 15.2998 -22.3365 -16.355 4.27733
-588 2 6.42641 7.26782 16.2896 9.37622 -14.6905 -17.8302
-589 1 7.9604 4.42511 13.2728 28.7823 16.7879 24.018
-590 2 7.37747 4.63038 12.5661 -23.4436 4.48442 -18.6585
-591 2 8.25373 5.30295 13.5968 -1.99494 -17.578 -1.9241
-592 1 13.2943 12.2257 14.4027 3.56556 -5.33332 1.41443
-593 2 13.2861 11.2546 14.3815 -5.78887 6.10336 -0.82645
-594 2 13.6298 12.4878 13.5348 -0.194802 0.853385 3.24808
-595 1 14.4975 9.60743 7.32851 -1.81828 -22.5371 -11.9494
-596 2 15.283 10.0905 7.53237 20.8949 12.3364 4.94663
-597 2 13.7862 10.0745 7.73482 -16.3884 10.3496 13.6544
-598 1 12.6855 16.7955 3.35468 10.446 54.0378 -9.24021
-599 2 12.8247 17.4169 4.11373 -2.43161 -22.9959 -18.5255
-600 2 12.7287 17.4093 2.56008 -5.07923 -25.2307 27.5772
-601 1 0.985851 7.00227 17.3383 1.31889 9.4813 -6.51378
-602 2 0.174673 6.82729 17.8428 -2.72668 6.21708 -7.63644
-603 2 0.788987 7.63656 16.6124 1.43967 -10.9643 14.4702
-604 1 12.9703 4.85252 15.7444 36.7131 7.67865 -11.6648
-605 2 13.7444 4.28338 15.4912 -28.1266 12.6425 14.7219
-606 2 13.3848 5.73698 15.8318 -12.3641 -9.92719 -0.136909
-607 1 2.31739 3.41657 5.06312 -13.6796 12.8802 45.0615
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-609 2 2.67638 4.25091 5.49055 -8.69432 -27.9074 -22.1065
-610 1 8.14626 10.9014 13.7501 23.1519 -21.2188 51.9658
-611 2 8.18961 10.6456 14.7569 -3.14293 16.1916 -66.8861
-612 2 8.91613 10.442 13.3487 -9.38929 12.2654 3.7561
-613 1 12.9965 1.57692 13.2293 -13.236 30.2614 -33.2276
-614 2 13.5053 1.61767 12.3799 -8.92772 -10.8244 27.0208
-615 2 12.3556 2.33631 13.1194 22.5086 -26.9187 11.5847
-616 1 6.63966 13.684 2.03193 -11.5531 1.65982 24.7971
-617 2 6.01437 14.0711 2.69678 13.9712 -7.1585 -19.9778
-618 2 7.21702 13.1132 2.57076 -4.92077 5.61769 -6.96253
-619 1 15.813 6.37449 12.4855 -26.0384 -19.2076 5.56376
-620 2 16.3133 6.94665 11.9354 17.458 16.492 -16.919
-621 2 16.1081 6.5465 13.3734 10.1637 1.50607 12.5345
-622 1 16.7517 0.683836 9.54032 9.17465 -17.8268 3.86543
-623 2 16.8312 18.3701 9.76674 -11.2714 16.7378 -3.92594
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-626 2 5.39217 11.4329 8.74625 16.1659 14.5788 -12.0119
-627 2 6.59624 10.789 8.03203 -10.8651 41.6219 1.75135
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-629 2 2.14734 8.16991 18.3384 31.254 20.3071 31.1367
-630 2 2.20011 9.24624 0.868363 16.6862 -13.9373 -14.0055
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-637 1 6.5672 12.9167 5.89107 0.597921 -4.77378 -3.41809
-638 2 6.75629 13.7931 6.22612 0.282518 9.70238 2.49815
-639 2 6.16516 12.4266 6.61937 1.75727 3.9196 -1.62353
-640 1 16.7395 12.5246 9.74847 -3.06854 -10.3396 -13.3378
-641 2 16.803 11.7934 9.09918 0.0574675 11.3505 13.7779
-642 2 17.2471 13.2388 9.35461 0.0307086 0.265441 4.69208
-643 1 6.27963 2.83254 2.76143 -4.73524 -28.0523 14.6006
-644 2 6.37898 3.73989 2.5277 5.16678 22.951 -10.7112
-645 2 5.79937 2.39077 2.0523 -0.657158 4.14199 -3.99187
-646 1 10.6834 2.9997 3.2493 -4.30343 6.66703 3.45031
-647 2 10.3389 3.87773 3.47337 -2.10815 -7.43082 -2.74741
-648 2 10.1644 2.67816 2.50044 1.52937 0.706493 -1.87803
-ITEM: TIMESTEP
-100
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.77244 6.59569 17.9763 -3.45079 -15.6041 -9.13306
-2 2 7.88004 6.49722 18.3444 6.65526 3.83231 -3.73646
-3 2 8.88832 5.875 17.3232 0.339998 10.7344 11.2284
-4 1 0.232197 8.43163 6.74931 6.06809 -9.75314 40.4456
-5 2 0.255717 8.25928 5.82997 0.568886 -7.03857 -37.2819
-6 2 0.690537 7.6579 7.15764 -12.6716 20.3857 -3.7924
-7 1 8.73054 0.448274 6.96197 0.757688 5.19807 -2.99354
-8 2 9.64384 0.493158 6.62895 -11.5479 0.592924 -0.0248858
-9 2 8.1978 0.998025 6.35807 9.15448 -7.13553 5.61176
-10 1 6.40593 1.75267 11.8149 38.8296 -3.08614 -8.28972
-11 2 5.81968 2.38515 12.1727 -25.8813 19.5399 13.38
-12 2 5.91601 0.958217 11.6787 -14.9693 -21.4487 -5.83463
-13 1 6.93553 5.46707 2.3717 -29.4847 3.29264 10.9289
-14 2 6.2293 5.77948 3.0367 33.3819 -5.43232 -34.2308
-15 2 6.73101 5.82483 1.47662 0.276644 1.33511 28.97
-16 1 16.2706 10.1725 16.0328 16.576 -12.0275 -13.9735
-17 2 17.1689 10.3287 15.6909 -13.6837 1.56601 5.28727
-18 2 15.9002 11.0264 16.2303 -5.40144 13.1923 2.47446
-19 1 10.8573 14.9713 2.3127 -4.53536 -0.807355 -13.4682
-20 2 10.8458 14.5197 3.15612 -3.95698 -5.41896 6.20362
-21 2 11.2908 15.8056 2.48855 3.23834 4.77246 6.19277
-22 1 17.2232 8.21136 11.0033 2.73792 2.45641 -7.11401
-23 2 16.6726 8.88418 11.4331 2.86084 -2.93597 -0.581414
-24 2 17.9525 8.69866 10.5809 -6.6523 -2.55116 4.88578
-25 1 14.5937 16.0509 16.2923 16.8919 1.55785 -12.0612
-26 2 13.6919 16.3738 16.3176 -7.99874 0.738503 2.77307
-27 2 14.7362 15.4806 17.0483 -6.38665 -4.70858 10.3974
-28 1 12.1782 13.2488 0.556058 -6.41896 9.17153 -4.9038
-29 2 11.8393 13.4134 18.3136 3.64438 -6.73296 -6.87976
-30 2 11.6781 13.8768 1.08938 4.30308 -0.940018 9.70193
-31 1 9.32636 5.50189 3.85673 -23.6707 -6.9557 11.6523
-32 2 8.85207 5.35955 4.73387 10.6863 3.91607 -36.7024
-33 2 8.65492 5.41152 3.1282 11.356 3.18621 25.5004
-34 1 1.53424 3.89903 11.544 -4.66799 23.5976 14.1629
-35 2 1.33558 4.79151 11.9229 9.77101 -18.0042 -9.49869
-36 2 1.78943 3.33535 12.2834 2.68741 0.460061 1.88957
-37 1 2.11036 6.99869 8.11066 2.48315 -17.2899 2.96853
-38 2 2.57184 7.49315 8.78305 3.29023 12.1045 5.89357
-39 2 2.1177 6.10606 8.48449 -3.4025 -1.3508 -8.01694
-40 1 5.18347 4.46977 7.78792 -2.57538 4.03359 -5.12796
-41 2 5.37117 3.51932 7.65443 -4.82345 11.4027 -0.558597
-42 2 4.53495 4.79047 7.12216 11.4175 -13.4448 8.55636
-43 1 3.42716 2.88114 17.3924 1.12201 37.8538 -2.09818
-44 2 4.03218 3.21565 16.6954 -8.80258 -2.8612 13.6459
-45 2 2.96175 3.68375 17.7714 12.3959 -28.5801 -12.8282
-46 1 7.56049 5.45137 6.19682 -11.2764 11.7759 39.3451
-47 2 8.17338 6.02323 6.733 -17.9712 -15.9787 -15.2388
-48 2 6.83707 5.19934 6.84169 25.8687 -1.03041 -23.6459
-49 1 9.81873 7.03274 12.0818 18.6926 1.80354 21.1658
-50 2 10.1168 6.17447 11.801 2.37707 -8.57843 -5.75387
-51 2 9.13705 7.28384 11.4839 -21.9155 5.9942 -18.2818
-52 1 13.9782 3.81734 8.11005 -6.38125 -7.14222 -11.0636
-53 2 13.4268 4.53125 7.77431 4.97705 1.71109 -4.47031
-54 2 14.3288 4.12395 8.93436 6.50574 7.00298 17.9277
-55 1 4.54162 17.1358 3.87887 10.9044 35.7056 -0.341992
-56 2 5.36932 17.5648 4.19271 -11.2647 -17.0231 -6.60056
-57 2 4.14672 17.8103 3.27983 -0.0256371 -21.9717 9.98561
-58 1 16.2123 16.5489 10.6095 26.1835 -5.76397 -19.4616
-59 2 15.4589 16.7003 11.1416 -23.8325 7.35421 23.2226
-60 2 15.8886 15.8767 10.0022 2.98718 1.98497 -7.14015
-61 1 1.93449 4.79928 0.00082377 17.3961 -4.98991 5.57961
-62 2 2.67896 5.07161 0.592242 -22.0191 7.26131 -10.4701
-63 2 1.68005 5.53286 18.0583 5.78187 -2.17332 10.5029
-64 1 11.1761 13.3033 16.4476 20.6858 -29.5101 -20.5449
-65 2 10.7502 12.4348 16.5818 -0.505604 15.8506 2.04497
-66 2 11.8189 13.0874 15.7254 -14.483 14.0049 15.9552
-67 1 10.0082 10.9133 16.7377 -9.76065 -12.5647 6.43928
-68 2 10.4104 10.0696 17.0143 -3.0625 14.8211 -5.5238
-69 2 9.04798 10.758 16.6751 14.6534 4.77532 0.819581
-70 1 11.8926 17.5507 13.5059 -15.5524 -14.4544 -0.25773
-71 2 12.4585 17.1847 12.8152 4.41482 5.53476 3.60851
-72 2 11.9755 18.5016 13.5139 9.00416 11.9454 -7.12981
-73 1 6.39659 9.54323 12.3526 -12.6063 6.46711 4.93213
-74 2 6.97402 9.29797 11.635 9.25294 -5.21247 -6.5221
-75 2 6.9248 10.0607 12.9773 -1.49192 -5.83682 -8.37915
-76 1 16.2827 12.8664 2.8283 0.430065 -24.2056 0.300325
-77 2 17.1271 13.2094 2.55074 10.9303 3.80489 0.0707423
-78 2 15.7284 13.6342 2.87288 -15.0446 12.1841 2.12753
-79 1 0.782434 12.8185 5.85612 -33.4557 3.27495 -26.778
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diff --git a/examples/amoeba/dump.water_box.hippo.32.test b/examples/amoeba/dump.water_box.hippo.32.test
deleted file mode 100644
index 33463a3a5d..0000000000
--- a/examples/amoeba/dump.water_box.hippo.32.test
+++ /dev/null
@@ -1,7227 +0,0 @@
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-486 2 10.2374 6.21547 18.6186 16.3103 12.5014 -3.12394
-487 1 0.19533 11.3359 15.1413 -21.6592 10.769 -30.7731
-488 2 18.4021 11.874 14.3993 14.4722 -20.1415 31.2795
-489 2 18.4481 11.661 15.9631 4.68348 9.49999 -5.94609
-490 1 7.06882 9.13032 7.26059 -22.6631 -3.09615 15.424
-491 2 6.55985 8.40099 7.69941 15.0645 18.9564 -17.5163
-492 2 7.9725 8.82922 7.21375 6.85038 -6.33336 0.902711
-493 1 18.4578 15.4507 12.3537 6.97015 0.808933 -7.22971
-494 2 0.776651 15.5698 12.2511 -16.5258 -3.56518 7.28193
-495 2 18.1456 15.6789 11.4721 -4.11121 -1.28038 2.68538
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-498 2 17.3898 4.32671 4.78168 14.6436 6.44337 -19.6343
-499 1 17.788 3.06911 10.7078 8.19486 16.3181 17.0759
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-501 2 17.6332 2.20749 10.3226 7.04824 -10.7221 -5.22745
-502 1 12.3142 0.064083 10.1758 -16.6046 52.5698 5.40656
-503 2 11.3746 0.384648 10.259 27.2889 -19.3162 -0.832384
-504 2 12.8178 0.919304 10.3228 -10.5773 -40.3011 -9.47381
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-507 2 10.1328 8.91188 12.2898 -2.48305 -14.5784 -4.85859
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-510 2 0.770257 2.12665 7.58365 -2.10845 -18.3887 2.87796
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-517 1 9.0001 12.4151 8.13768 -31.1102 30.9609 25.8163
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-519 2 8.02402 12.632 8.03373 38.2843 -19.0142 -6.47162
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-522 2 1.89031 2.22344 3.73293 6.76618 11.1556 -0.474465
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-526 1 7.17628 2.17866 14.5671 10.1969 15.6665 0.500505
-527 2 6.99528 1.68402 13.7698 -5.58163 -4.27811 -6.1139
-528 2 7.62131 2.98432 14.249 -3.31044 -9.5634 8.35677
-529 1 18.6082 14.7131 2.1481 32.6395 -16.0207 -3.46113
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-531 2 17.988 15.3544 2.42675 -27.9684 22.1971 4.74449
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-533 2 9.79404 2.1456 12.2228 -2.63367 12.9584 8.66897
-534 2 9.17835 3.36299 13.0326 -7.96092 5.51528 -6.54514
-535 1 2.80444 8.90955 13.0076 -17.7822 -13.1167 0.317539
-536 2 3.06361 9.80599 12.872 10.5962 22.9278 -4.25378
-537 2 3.5122 8.48618 13.4775 15.1932 -9.60442 7.00981
-538 1 3.236 8.3574 3.63664 -2.86765 -22.2709 68.2353
-539 2 3.45085 9.0718 3.07326 14.564 28.9211 -13.7717
-540 2 3.47645 8.58669 4.60794 -11.4307 -4.68562 -51.1711
-541 1 5.62853 7.18594 8.51094 8.63755 21.4894 2.16978
-542 2 5.46784 6.31815 8.13889 -3.95344 -9.53044 10.3317
-543 2 4.96415 7.47792 9.15047 -3.24726 -12.0183 -2.29801
-544 1 14.8757 1.26039 2.01768 8.95967 6.82752 -28.1452
-545 2 14.9353 2.01952 2.56559 -6.40438 15.8227 28.9683
-546 2 15.2784 1.60993 1.21235 -4.35761 -14.1118 -5.79377
-547 1 8.22892 15.2012 0.850139 10.8537 -12.6178 7.38979
-548 2 9.02213 14.9338 1.33488 2.38301 14.3333 -0.830013
-549 2 7.55366 14.6663 1.27665 -9.08858 2.03607 -6.2405
-550 1 15.6387 1.34587 7.23673 -38.2068 -12.1482 -8.38322
-551 2 14.9277 0.724731 6.91269 26.6184 17.4884 8.18161
-552 2 15.1173 2.1119 7.53894 10.4663 -3.86302 -4.52487
-553 1 4.90142 13.0959 18.5232 17.6249 -4.01801 23.9701
-554 2 5.32755 13.082 0.76977 -10.7656 0.632793 -19.6876
-555 2 5.44764 13.7122 18.0259 0.499955 -3.74815 -4.96885
-556 1 15.3368 8.46948 18.1479 21.2409 26.352 -19.7425
-557 2 15.8061 9.12264 17.5623 -15.5364 -21.5252 11.6976
-558 2 15.3318 8.91689 0.353875 -5.84476 0.442576 5.05054
-559 1 12.0708 3.01842 18.3809 -8.91332 38.2285 -17.9492
-560 2 11.9316 2.65996 0.60646 7.08072 -18.979 4.32412
-561 2 12.6022 2.47389 17.7995 4.78982 -18.1658 8.07002
-562 1 13.2139 12.6752 5.17768 -9.57044 10.0795 -9.57129
-563 2 13.7464 12.0348 4.69253 1.60656 -5.44915 8.62561
-564 2 13.2564 12.5123 6.11793 10.4898 -3.48459 7.66387
-565 1 6.05443 7.0356 0.031519 0.0605761 -19.9038 6.17744
-566 2 5.93935 7.95118 18.5019 3.71712 34.2187 -1.98634
-567 2 5.39095 6.86665 0.702638 -7.83388 -10.1683 0.476271
-568 1 17.7528 16.0276 15.0213 -25.9758 6.2762 6.79882
-569 2 16.9476 16.5457 15.105 3.54626 -1.67183 20.5845
-570 2 17.7479 16.0055 14.0813 22.8568 -13.146 -30.1028
-571 1 13.196 0.994907 16.5363 6.37162 1.07879 13.9702
-572 2 14.1481 0.997912 16.7614 -14.4757 -4.73392 -6.84542
-573 2 12.8833 0.094199 16.7238 3.07394 5.84273 -8.05351
-574 1 11.1253 14.5647 7.20271 13.6513 20.7581 -19.5035
-575 2 10.4007 14.3183 7.72981 -32.979 -9.13798 24.3252
-576 2 11.7186 13.8255 7.26943 15.8912 -3.80541 2.99114
-577 1 17.5081 8.62849 2.08107 17.5857 37.593 18.6886
-578 2 16.6801 8.63471 2.55495 -11.5266 -11.0229 1.73392
-579 2 17.5233 7.88242 1.516 -4.85302 -28.502 -20.2632
-580 1 12.3547 8.01168 2.02213 2.8693 7.47745 -2.1033
-581 2 12.2384 8.8582 1.54611 -1.5199 -14.1485 9.25757
-582 2 11.9739 7.3152 1.48261 -4.60849 0.564674 -12.802
-583 1 11.8761 14.6165 10.3364 -1.28632 -27.1744 -11.0444
-584 2 12.1004 13.7873 9.81464 -15.5434 34.4502 21.6186
-585 2 10.8993 14.6888 10.473 22.8986 -6.0814 -12.7032
-586 1 6.89524 7.05211 15.6117 2.70483 5.93472 10.8866
-587 2 7.81004 7.26536 15.3122 -19.1207 -0.823892 9.8847
-588 2 6.66676 7.54167 16.4408 15.3743 -10.0989 -25.4065
-589 1 8.00326 4.73593 13.4743 46.2088 18.1039 21.0673
-590 2 7.23337 4.7302 12.9572 -37.1051 2.19442 -26.1447
-591 2 8.40671 5.62958 13.343 -9.63909 -26.9075 5.20654
-592 1 13.4128 12.1818 14.2522 -5.46405 -2.8504 7.05596
-593 2 12.9414 11.3292 14.2657 10.1901 3.29349 -5.65079
-594 2 13.7875 12.315 13.3696 -1.58979 -2.51674 3.72795
-595 1 14.8395 9.42189 7.30548 -10.1492 -33.0314 -14.9507
-596 2 15.7087 9.765 7.42505 18.3001 17.1245 4.25051
-597 2 14.2269 10.0768 7.57319 -16.3703 19.68 11.0075
-598 1 12.6526 17.0686 3.07252 -25.5483 38.6692 13.4046
-599 2 12.8376 17.5237 3.93373 3.7914 -19.7635 -24.6942
-600 2 11.9913 17.6958 2.63477 29.3498 -30.5169 14.5322
-601 1 1.15545 7.13838 17.4647 -1.30818 10.8795 -24.4228
-602 2 0.330359 7.36323 17.9184 3.51096 -10.352 -1.0007
-603 2 1.05514 7.47868 16.5422 2.6229 -4.15873 21.1004
-604 1 12.7562 5.15096 15.6457 46.9745 -3.15458 16.4241
-605 2 13.4512 4.55662 16.0315 -23.8856 11.8204 -16.5269
-606 2 13.2414 6.00335 15.5788 -13.869 -10.6853 0.37407
-607 1 2.53993 3.38757 4.97618 -24.4059 44.0626 48.9955
-608 2 1.7609 3.18232 5.58922 29.5313 1.39757 -24.0522
-609 2 2.84154 4.31546 5.27885 -6.94106 -48.8689 -12.2378
-610 1 8.33186 11.2983 13.4548 -25.447 4.99647 44.923
-611 2 8.4244 11.0562 14.4444 7.04045 1.38295 -54.395
-612 2 8.91168 10.8786 12.8197 20.7237 -12.5345 14.2107
-613 1 12.8689 1.31514 13.3384 4.70567 59.9078 -15.5432
-614 2 13.42 1.58034 12.5659 -9.46235 -19.1343 13.2352
-615 2 12.4231 2.17844 13.5496 8.70338 -32.6779 -3.58081
-616 1 6.34008 13.7169 2.14963 -19.3306 -6.11379 22.757
-617 2 5.63978 13.877 2.82959 17.9638 4.85668 -21.8758
-618 2 6.88351 13.0442 2.56282 8.57629 -2.48731 -1.94932
-619 1 15.9206 6.61444 12.7992 -23.3103 -26.3741 2.68057
-620 2 16.3106 7.25195 12.2393 16.9755 20.6681 -18.7226
-621 2 16.4213 6.59661 13.608 7.79648 1.05266 12.4236
-622 1 16.8298 0.712824 9.59482 4.79811 -22.8344 -3.47194
-623 2 16.8791 18.3713 9.72616 -6.98639 26.8255 -1.99774
-624 2 16.5452 0.8605 8.67269 -2.39382 -2.67689 10.2173
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-626 2 5.32447 11.4591 8.84151 16.7156 13.8425 -13.046
-627 2 6.64226 10.8931 8.20176 -19.0535 39.3101 2.14415
-628 1 2.88754 8.61261 0.453821 12.2401 -11.553 -23.675
-629 2 2.45212 8.04764 18.3917 -4.84247 31.247 26.7064
-630 2 2.34875 9.28564 0.895642 -13.4946 -8.81401 -13.4914
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-632 2 10.6087 9.69731 6.89122 -0.620763 2.00125 4.93232
-633 2 10.4694 10.4636 5.56932 -5.34739 2.02001 15.3519
-634 1 6.7142 15.6951 6.55167 22.995 7.84961 12.6004
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-636 2 7.21237 16.006 5.79102 -10.9792 5.43097 -10.3878
-637 1 6.445 13.1807 5.57797 -3.32019 -20.8794 2.06608
-638 2 6.7301 13.9465 6.07331 -1.80129 7.88671 5.96843
-639 2 6.09943 12.5433 6.22286 1.13913 6.90777 -2.85329
-640 1 16.8242 12.5629 9.83758 3.36613 -21.9924 0.476486
-641 2 16.9985 11.8651 9.16533 -5.29916 18.5903 6.02329
-642 2 16.5644 13.3844 9.42716 1.61266 3.35571 -10.8679
-643 1 6.03738 2.95058 2.86354 -7.51536 -24.4327 -2.00067
-644 2 6.40977 3.757 2.57075 14.9417 32.1903 -3.64532
-645 2 5.57703 2.61747 2.09059 -4.23441 -8.07329 -3.19257
-646 1 10.9114 3.33767 3.30112 3.4906 -2.16377 5.30702
-647 2 10.297 4.02722 3.58926 -1.61521 -6.66566 -5.52383
-648 2 10.5127 2.84524 2.57795 -5.77666 1.81375 -3.43243
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.68194 7.08301 17.95 -9.31723 -4.61569 5.17534
-2 2 7.78696 6.81626 18.2438 14.604 4.05464 -8.83536
-3 2 8.80373 6.759 17.0506 -2.23465 -3.10488 4.80291
-4 1 18.5422 8.2512 6.84005 -1.85374 20.2636 49.1182
-5 2 0.133718 7.9438 5.98823 13.4692 -17.0673 -32.1853
-6 2 0.402402 7.78616 7.5434 -4.29735 0.835788 -17.7519
-7 1 8.38516 18.5522 6.81414 18.1861 9.65042 -3.37417
-8 2 9.3349 0.126592 6.72298 -16.1755 -3.42506 1.43069
-9 2 7.92248 0.594936 6.31239 0.819355 -0.881225 3.09059
-10 1 6.59178 1.84314 11.71 32.0023 -4.98621 -11.2566
-11 2 5.89352 2.36713 12.0513 -24.1224 14.8358 13.0259
-12 2 6.19214 1.0378 11.3953 -8.69892 -12.638 -2.90229
-13 1 7.13386 5.75674 2.33026 -14.5408 0.616599 17.9391
-14 2 6.48306 6.1089 3.01881 22.5383 -2.3727 -34.6055
-15 2 7.09544 6.2305 1.47237 -10.8297 -1.47351 21.389
-16 1 16.2171 10.1491 16.1328 -28.1801 3.24526 14.6911
-17 2 17.0032 10.2274 15.6211 19.8027 8.68317 -10.1896
-18 2 15.8342 11.0337 16.2804 9.6716 -6.93987 -4.62354
-19 1 10.6069 15.0266 2.30703 -4.98248 -17.7421 -7.27467
-20 2 10.5595 14.4209 3.0573 0.524935 2.03122 3.93242
-21 2 11.0455 15.8043 2.63229 7.74565 12.2645 5.86516
-22 1 17.1614 8.24714 10.3877 8.07926 1.42828 6.48104
-23 2 16.5623 8.78009 10.9215 0.0316367 4.64377 2.31684
-24 2 17.9785 8.76022 10.2824 -6.97801 -4.40732 0.702868
-25 1 14.8935 15.8724 16.3278 20.2214 -7.01151 6.5945
-26 2 14.0152 16.2142 16.2283 -22.9266 5.478 3.03945
-27 2 14.9126 15.3591 17.1528 -4.85523 2.97165 -4.07838
-28 1 12.1655 13.3835 0.413391 7.36911 -14.3954 12.824
-29 2 12.1103 13.7323 18.1651 -6.85057 6.78658 -3.29346
-30 2 11.6807 13.9152 1.05851 -4.03153 8.23708 -7.75902
-31 1 9.27599 5.36662 4.05276 -29.4571 7.127 11.0843
-32 2 8.67176 5.26931 4.85064 22.4619 1.60875 -30.6294
-33 2 8.67539 5.53054 3.28716 9.26602 -4.36827 15.8404
-34 1 1.82909 4.27439 11.6483 -10.3032 26.7578 -2.81239
-35 2 1.73625 5.21877 11.9337 1.99226 -22.9368 -8.90994
-36 2 2.3645 3.83767 12.2983 6.89168 -8.93952 11.7704
-37 1 1.96701 6.83625 8.36791 0.700563 -10.6105 -3.76521
-38 2 2.46094 7.16371 9.10974 5.61647 13.7513 9.96296
-39 2 1.91553 5.8986 8.57777 -2.9792 -4.95164 -6.48224
-40 1 5.40472 4.39468 7.93775 -13.5219 -10.4794 -16.6571
-41 2 5.47247 3.43369 7.82443 4.19114 6.69916 9.09153
-42 2 4.75726 4.62849 7.24994 8.09624 5.59982 9.8174
-43 1 3.2394 2.92305 17.5474 -0.484589 33.1528 15.1222
-44 2 3.93082 3.31406 16.9898 -0.722116 -4.79924 0.441987
-45 2 2.93778 3.68549 18.1255 3.8058 -28.2307 -17.5498
-46 1 7.46921 5.27133 6.11017 -1.04832 -15.5011 48.3459
-47 2 7.90561 5.59719 6.92877 -0.90713 11.0324 -30.0179
-48 2 6.96076 4.54233 6.5205 0.0145083 12.7024 -20.8234
-49 1 9.7753 7.02229 11.9825 10.38 0.905424 28.7819
-50 2 10.3185 6.36588 11.5577 3.53671 -5.58238 -7.94156
-51 2 9.14507 7.32646 11.347 -14.6838 3.32198 -19.6076
-52 1 14.1071 3.54759 8.03608 -23.8038 4.02857 -21.7378
-53 2 13.5341 4.25359 7.68722 9.9361 -9.73972 0.838395
-54 2 14.4214 3.88758 8.85457 11.6 9.53944 21.926
-55 1 4.79933 17.2591 4.02624 -13.379 0.496236 -8.73431
-56 2 5.57386 17.851 4.10922 -16.5825 -9.69995 -7.24814
-57 2 4.20396 17.5018 3.27728 17.9024 3.63898 12.5287
-58 1 16.5033 16.6227 10.0525 8.55043 -2.52252 -17.4646
-59 2 16.0579 16.4137 10.8501 -12.2091 1.77219 28.6058
-60 2 15.9447 16.1927 9.39741 3.82195 1.69594 -5.2917
-61 1 1.95551 4.92482 0.485806 10.2127 4.96395 -0.662752
-62 2 2.54163 5.27617 1.19707 -10.7364 -3.48306 -18.9921
-63 2 1.87778 5.63364 18.4632 -0.0680824 -4.88148 10.5435
-64 1 11.8064 13.3616 16.2803 -11.2011 -32.854 -16.2783
-65 2 11.3068 12.5375 16.4476 0.201944 14.5536 10.5803
-66 2 12.2047 13.1237 15.424 4.38621 16.2025 8.43328
-67 1 10.1065 11.0626 16.9483 14.8798 -23.3813 0.89342
-68 2 10.5718 10.2022 17.1278 -15.1514 23.106 -6.44625
-69 2 9.22125 10.8281 16.6474 0.614925 -0.65596 2.44857
-70 1 11.7253 17.5378 13.4688 -9.94093 -22.0621 2.41868
-71 2 12.2582 16.9669 12.8891 0.443382 11.1567 2.15207
-72 2 12.0419 18.4322 13.3705 7.56806 8.72697 -4.32807
-73 1 6.34321 9.31538 12.2256 -11.115 -24.1278 -16.4431
-74 2 6.95505 8.9709 11.5438 -2.74015 10.4344 10.5225
-75 2 6.7633 9.99127 12.7388 17.4243 13.1424 4.46627
-76 1 16.2194 12.7233 2.70094 -4.61478 -5.953 2.95318
-77 2 17.0002 13.1906 2.44934 22.4693 3.83429 -6.00104
-78 2 15.5655 13.415 2.69545 -17.2672 7.42791 2.42646
-79 1 0.634553 12.563 5.85853 -28.5577 11.9856 -12.6208
-80 2 0.914444 12.5082 4.92832 1.43228 -1.32003 11.8657
-81 2 18.3286 12.8558 5.76638 29.2028 -10.3468 5.65715
-82 1 5.19236 16.3841 18.4962 26.3246 -0.931967 -7.14386
-83 2 5.89246 15.8922 18.0344 -14.3156 -2.38899 -1.49205
-84 2 5.72254 16.912 0.454606 -10.9177 5.22319 5.94171
-85 1 0.515157 7.6307 4.06432 40.0561 19.3507 -22.9165
-86 2 18.554 8.04388 3.41083 11.6748 -7.97607 10.9949
-87 2 1.4672 7.83805 3.73432 -48.6916 -7.92141 18.8197
-88 1 3.14333 8.89821 6.52388 -38.7347 7.47588 -5.16066
-89 2 3.55606 8.61579 7.33755 0.264066 -1.79724 4.80444
-90 2 2.15121 8.92424 6.67318 38.4004 -3.38228 -2.38687
-91 1 7.3156 10.3041 16.1747 -22.5262 4.44621 22.8692
-92 2 6.53394 10.4783 15.6406 9.03524 -0.350523 -4.2891
-93 2 6.93671 10.3234 17.0875 14.5541 -1.9474 -13.7178
-94 1 11.1094 1.06061 5.00017 -8.33223 -1.63593 -20.1003
-95 2 11.1653 1.90766 4.53999 7.02718 4.91961 9.72987
-96 2 10.7116 0.517103 4.29895 3.46448 -7.62041 12.1963
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-629 2 2.28026 8.19904 18.4406 35.2092 -5.33136 7.34884
-630 2 2.23436 9.22701 0.790296 19.604 11.6332 17.9417
-631 1 10.1646 10.4607 6.5042 -2.67562 1.82661 -6.4385
-632 2 10.6119 9.73033 6.95167 0.990091 1.19991 -1.59039
-633 2 10.4858 10.4732 5.58284 -1.09389 -1.85789 13.424
-634 1 6.73063 15.6946 6.55447 -0.851851 -4.83477 5.20485
-635 2 7.09829 16.1491 7.32752 1.36873 0.436433 -10.1699
-636 2 7.02842 16.1335 5.74515 1.47904 6.69628 7.42626
-637 1 6.44804 13.1708 5.58287 -3.43311 -13.1021 10.8705
-638 2 6.66139 13.9646 6.07673 2.2473 5.97996 0.728386
-639 2 6.06157 12.5687 6.2363 0.868112 2.44944 -5.20285
-640 1 16.8203 12.5595 9.83963 -1.29973 -13.3798 -26.0882
-641 2 16.9797 11.9255 9.1094 -0.187484 2.38257 16.1818
-642 2 16.6351 13.3676 9.36293 0.809528 9.54538 5.72824
-643 1 6.04152 2.95052 2.84999 -1.13024 -25.4835 15.2707
-644 2 6.4006 3.79327 2.62573 5.01416 22.8678 -12.9444
-645 2 5.58314 2.5656 2.09763 0.434854 2.67004 -8.58918
-646 1 10.9107 3.32852 3.29939 -12.4238 -2.51051 -2.149
-647 2 10.2568 3.99067 3.55961 5.98057 0.0707186 3.553
-648 2 10.4887 2.88551 2.55708 3.841 -3.98893 -4.96007
-ITEM: TIMESTEP
-20
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.69334 7.07477 17.9589 0.0661907 -8.15672 -5.93801
-2 2 7.76544 6.892 18.1438 2.06168 0.344835 4.67083
-3 2 8.87494 6.58302 17.1494 0.0923072 2.18051 2.08263
-4 1 18.5724 8.27759 6.8487 9.68108 -9.0135 5.9796
-5 2 0.0748736 7.96696 5.95521 0.0469709 2.78304 -15.7461
-6 2 0.399795 7.62446 7.38749 -2.21574 6.41883 6.02377
-7 1 8.4 18.5641 6.8134 3.87483 8.82198 -0.0595031
-8 2 9.32611 0.166963 6.70047 -3.24105 -1.28376 -0.166563
-9 2 7.89494 0.641414 6.41149 2.5055 -2.76566 0.153015
-10 1 6.59225 1.83896 11.6912 -0.275689 0.302437 5.80014
-11 2 5.92509 2.27303 12.2308 -4.07131 5.9643 -4.10931
-12 2 6.1821 1.00166 11.4658 -1.55571 -7.95905 -4.17259
-13 1 7.1255 5.73378 2.34451 -23.1841 27.0209 10.5427
-14 2 6.64356 6.29382 2.99422 10.5833 -21.9235 -2.45439
-15 2 6.93596 6.23963 1.54379 8.61204 -12.4491 -6.79559
-16 1 16.2118 10.162 16.1238 9.73263 11.3036 -6.58381
-17 2 17.0956 10.2901 15.7587 -2.05967 -6.96031 3.12171
-18 2 15.9212 11.066 16.279 -7.86411 -1.51367 3.55804
-19 1 10.6155 15.0016 2.3147 2.6864 2.11515 1.56294
-20 2 10.6002 14.5314 3.15674 -2.41534 -3.03603 0.679536
-21 2 11.0785 15.8209 2.51731 -0.0195897 0.981381 0.0978469
-22 1 17.1585 8.25197 10.4305 1.44624 0.93325 5.78222
-23 2 16.6499 8.94547 10.8694 -0.557047 -3.86734 3.9084
-24 2 18.0092 8.65295 10.2197 -0.225121 0.250414 -1.13708
-25 1 14.8741 15.8852 16.3481 -7.08493 -6.82471 0.413246
-26 2 13.9679 16.1979 16.3007 -7.09092 5.8218 -2.34027
-27 2 14.8494 15.2418 17.0641 6.82868 3.48864 5.90805
-28 1 12.1588 13.3817 0.433178 -6.27467 12.7595 -4.80914
-29 2 12.0352 13.6324 18.1551 4.79076 -7.76922 -3.88045
-30 2 11.6846 14.0735 0.910169 -3.08866 -6.36125 10.7585
-31 1 9.27449 5.40778 4.04397 -13.9365 -16.0184 3.55858
-32 2 8.80012 5.02015 4.81047 7.30704 13.9384 -9.37026
-33 2 8.62496 5.33174 3.3181 9.32114 8.483 4.67507
-34 1 1.82732 4.26294 11.6464 -4.04254 -2.69427 0.93532
-35 2 1.77693 5.20244 11.8864 -0.000737327 -7.07977 -0.141665
-36 2 2.24287 3.78422 12.3753 -0.858945 2.71416 -2.4423
-37 1 1.98268 6.82933 8.36887 -4.76513 2.22844 -15.7156
-38 2 2.36253 7.23451 9.15103 4.34961 -4.46197 5.21996
-39 2 2.01952 5.87123 8.47722 1.07428 0.125821 9.68028
-40 1 5.39566 4.39684 7.93565 8.0799 8.40992 8.79829
-41 2 5.46014 3.43633 8.01893 -3.87159 0.552259 -10.4859
-42 2 4.76986 4.63893 7.2446 -2.8004 -4.28351 -0.196723
-43 1 3.26324 2.92599 17.538 -6.48526 11.4036 5.90093
-44 2 3.9521 3.41084 17.0519 -4.33162 -2.5567 2.49087
-45 2 2.74469 3.58038 18.0606 14.1441 -6.64194 -12.4081
-46 1 7.47828 5.27232 6.10849 -6.04695 1.38866 -9.34596
-47 2 7.88111 5.94624 6.68322 -4.96979 -11.9122 3.47667
-48 2 6.82246 4.73008 6.58045 9.57964 11.031 7.72945
-49 1 9.77144 7.02208 11.9904 4.73189 -1.1383 -1.06285
-50 2 10.3467 6.38126 11.5734 3.30689 -2.46386 0.831607
-51 2 9.14216 7.24941 11.3005 -7.52384 3.80108 0.31383
-52 1 14.0798 3.55416 8.05513 -3.28328 4.35009 -1.93857
-53 2 13.7004 4.26501 7.52877 0.673114 -0.544944 -0.0617854
-54 2 14.5392 3.99696 8.77439 -0.252332 -0.945414 2.55344
-55 1 4.73763 17.2389 4.01031 -0.321378 8.61877 -17.0141
-56 2 5.59566 17.6635 4.11691 -0.835388 -5.76098 7.55997
-57 2 4.38449 17.6475 3.19969 -7.45685 -7.93836 11.3283
-58 1 16.5107 16.6056 10.0759 6.54448 8.81329 9.76337
-59 2 15.9397 16.7408 10.8388 -5.01232 -5.78767 -1.53078
-60 2 15.9723 16.2069 9.3894 -4.78788 -4.31379 0.495659
-61 1 1.96746 4.90416 0.450775 -1.81832 7.5424 0.20662
-62 2 2.57813 5.33173 1.07474 -1.76589 -7.7088 -3.71938
-63 2 1.58349 5.65244 18.6136 5.80255 -6.17515 -0.843526
-64 1 11.7761 13.343 16.2841 -6.04701 8.80367 11.8739
-65 2 11.2992 12.5177 16.4849 4.5736 1.77316 -11.3497
-66 2 12.2862 13.2596 15.4658 -7.12668 -12.5479 1.29578
-67 1 10.1128 11.0591 16.9331 1.69597 -16.074 1.546
-68 2 10.529 10.1874 17.0807 -3.30995 11.3925 -3.21813
-69 2 9.18388 10.849 16.7697 3.68635 3.27029 -1.84825
-70 1 11.7127 17.5197 13.4648 11.3019 2.11475 -5.22831
-71 2 12.331 17.0869 12.8651 -0.203424 -4.77186 2.96515
-72 2 11.9976 18.4453 13.422 -5.71015 -0.897636 4.76739
-73 1 6.35333 9.30557 12.2266 11.9787 8.60001 -4.91149
-74 2 6.91868 9.08658 11.4768 -7.06745 -10.6307 -2.02859
-75 2 6.87303 9.9972 12.642 -2.68502 3.03115 9.09234
-76 1 16.2229 12.7446 2.69624 -0.291567 -17.1772 2.14859
-77 2 17.0444 13.127 2.38556 1.82795 9.93981 0.639945
-78 2 15.5737 13.4355 2.84522 -0.398116 10.9003 -3.52894
-79 1 0.630414 12.571 5.87324 -2.78001 5.23525 -2.09291
-80 2 1.00794 12.4159 4.99822 -5.49855 2.79722 0.151968
-81 2 18.3568 12.8603 5.70082 10.405 -7.04854 2.54099
-82 1 5.20787 16.4001 18.4776 -12.5497 0.602195 -7.10426
-83 2 5.86464 15.8156 18.076 4.18722 4.70251 6.39081
-84 2 5.5918 16.9091 0.552483 9.38889 -4.76533 -0.723228
-85 1 0.52849 7.63403 4.08589 29.1287 17.8407 -12.6947
-86 2 18.5836 7.90722 3.36083 3.6478 2.13346 8.06342
-87 2 1.42012 8.03877 3.86645 -30.4536 -16.431 6.17599
-88 1 3.1381 8.91119 6.51072 -13.5755 -1.26875 13.9192
-89 2 3.59199 8.61596 7.312 -0.196935 0.713487 -8.34602
-90 2 2.19086 8.84537 6.73861 12.9731 1.00292 -6.41375
-91 1 7.31254 10.3111 16.1924 3.71601 3.69021 9.41051
-92 2 6.5835 10.5117 15.6001 -2.45726 -1.05124 6.16708
-93 2 6.97924 10.3433 17.1122 -4.5268 -1.10556 -13.1914
-94 1 11.1003 1.05051 4.99797 5.80988 -5.62906 14.1745
-95 2 11.3837 1.86623 4.56736 -9.38615 -1.44268 -8.87945
-96 2 10.7526 0.427875 4.34338 1.37635 7.2616 -4.61902
-97 1 4.41216 2.72626 13.196 4.39031 -15.812 27.2385
-98 2 4.68873 3.14242 14.0209 1.29771 13.5884 -6.24163
-99 2 4.35373 1.80262 13.5146 -5.93981 4.62314 -19.463
-100 1 8.39633 10.0477 1.8021 8.65231 5.58991 3.9521
-101 2 8.43584 10.7505 2.47552 -3.18527 -5.8592 -1.95349
-102 2 8.78245 9.25294 2.20632 -6.17245 6.11296 -0.869653
-103 1 10.5167 1.74791 15.5607 -12.987 -0.969766 6.95693
-104 2 11.4294 1.4693 15.6846 2.64548 4.13814 -6.20872
-105 2 10.3497 1.97094 14.6365 5.88046 -1.13362 -2.56443
-106 1 2.75172 12.9341 7.77038 -1.98364 -2.25212 -7.11701
-107 2 3.34024 13.5411 7.30753 1.72417 1.81116 5.40918
-108 2 2.20386 12.578 7.06153 -5.53374 1.90184 4.06344
-109 1 3.65904 11.6762 5.27167 1.4745 3.00351 -5.43274
-110 2 3.4246 11.0613 5.97769 -1.9036 -0.651658 -6.95213
-111 2 2.87422 11.8691 4.73548 4.37313 -4.77202 2.40024
-112 1 6.8497 14.4837 16.8623 -7.20011 -2.9268 7.54224
-113 2 7.64382 13.9472 16.8068 -1.68272 1.48794 -3.62778
-114 2 6.45279 14.5388 15.9848 5.36951 2.03983 -1.60361
-115 1 14.1732 14.5515 3.40534 8.00808 -4.71428 -5.83886
-116 2 13.686 15.3662 3.26714 -6.11485 0.946493 -0.0166146
-117 2 13.6673 13.9759 3.98664 -1.2314 3.40033 5.39954
-118 1 8.29912 18.1674 16.0589 -20.5282 -4.34905 -0.197762
-119 2 8.7408 17.3576 16.3653 13.9085 14.9544 -3.06277
-120 2 8.83266 0.312858 15.8727 12.6636 -13.3116 3.05514
-121 1 4.73053 1.62244 4.91728 3.73461 17.8941 -9.82498
-122 2 3.87083 2.07692 4.90413 8.70323 -5.84393 3.64668
-123 2 5.31846 2.19299 4.38363 -11.3635 -9.88313 3.69576
-124 1 15.0998 12.7921 16.4359 -16.5392 5.6559 5.83964
-125 2 14.613 13.1569 17.1797 9.93151 -3.40376 10.0434
-126 2 14.4182 12.7815 15.762 4.3611 -9.31248 -14.0367
-127 1 15.7898 18.3971 16.8042 5.79346 -1.22695 27.8179
-128 2 16.3329 18.5498 17.6117 -9.65553 4.21222 -20.1346
-129 2 15.4648 17.4968 16.9407 3.00983 3.14177 -9.23088
-130 1 1.14588 1.15091 16.5513 6.84042 -4.63386 -6.55399
-131 2 1.94328 1.67743 16.706 -5.62204 0.173811 5.06431
-132 2 0.528577 1.37004 17.2554 5.0728 5.5861 0.922174
-133 1 18.0913 4.5707 15.884 4.25376 -5.47852 -1.15194
-134 2 18.5654 4.01411 15.2573 -2.45188 0.25544 1.09753
-135 2 18.6545 4.64521 16.6589 -1.38654 0.113736 -2.45626
-136 1 12.2253 16.9711 16.1412 0.914186 -11.4555 3.91466
-137 2 11.5632 16.3741 16.5429 5.70701 14.4982 -7.43821
-138 2 12.0767 16.9746 15.1851 -6.52552 1.11271 2.73005
-139 1 15.9091 2.53324 17.9911 -0.813861 17.5084 -1.21546
-140 2 15.6764 3.36649 18.4268 1.17892 -6.2644 3.50604
-141 2 15.6868 2.72575 17.0644 4.5424 -10.5093 4.50867
-142 1 6.70264 13.8034 10.241 3.67042 13.5267 -3.47207
-143 2 6.65382 13.63 11.1889 -2.71481 -10.4168 -1.32753
-144 2 6.64075 12.981 9.74212 -1.13183 -3.39045 4.84834
-145 1 10.1303 18.2368 2.79334 3.88934 4.25391 -9.05815
-146 2 10.3528 0.228802 2.09034 -3.74927 -2.61302 6.3793
-147 2 9.24556 17.9143 2.58077 2.23777 4.46644 1.38681
-148 1 2.97822 17.7592 6.09436 6.84514 -11.0569 -16.6755
-149 2 2.2147 17.6257 5.53291 -18.2595 3.26089 9.16469
-150 2 3.66284 17.6557 5.427 11.9633 8.77303 4.67614
-151 1 12.5626 16.9639 7.98676 12.5848 -1.11028 -8.52053
-152 2 11.8839 16.2724 7.94525 -2.9484 9.81966 4.92503
-153 2 12.3706 17.6612 8.63222 -7.85492 -11.7975 4.91014
-154 1 14.885 15.2749 8.26678 1.09184 -13.1129 19.8008
-155 2 14.1202 15.8628 8.27106 1.10724 6.83397 -10.769
-156 2 15.4286 15.3633 7.48102 -5.52588 8.50153 -14.3957
-157 1 17.5862 18.2834 0.376986 -24.9344 -1.23553 -1.17468
-158 2 18.3469 17.8479 0.005767 18.8411 -2.89863 0.907383
-159 2 17.8259 0.448151 0.831731 10.0339 0.947456 -0.506579
-160 1 0.885899 10.3809 1.40397 7.22911 -11.5028 6.53987
-161 2 0.114071 9.81378 1.55479 0.851643 9.57639 -0.353744
-162 2 0.635753 11.1007 0.824785 -9.84019 7.34982 -5.0696
-163 1 1.59112 12.2023 3.3355 8.42913 -7.93475 21.5428
-164 2 1.38243 11.4488 2.766 -0.926106 10.11 -6.99043
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-166 1 0.551086 17.2511 4.8776 21.276 -3.63263 -24.3978
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-175 1 2.50653 15.8317 12.198 6.9942 0.0378495 -5.39106
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-177 2 2.92041 15.5438 11.3652 -1.63849 1.19534 6.62391
-178 1 16.4211 15.5676 5.95733 20.9565 28.2944 1.83954
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-180 2 16.3612 16.4166 5.46885 -9.28613 -17.0928 2.60564
-181 1 5.82453 5.03389 11.7824 5.33446 0.320875 1.57619
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-189 2 16.5474 17.0218 1.48672 0.743353 6.63736 2.3016
-190 1 0.282027 4.87119 3.80055 19.2835 17.3487 3.53091
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-195 2 2.5906 15.8967 15.228 -6.81336 0.182398 -11.4579
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-197 2 1.97867 14.3698 9.19328 2.71847 14.7063 -6.21023
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-200 2 13.1746 17.4327 11.223 10.4467 -7.06131 -5.36321
-201 2 13.1002 15.9021 11.2581 8.49503 1.30575 -4.9094
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-210 2 12.5036 10.0411 4.22804 -15.2135 3.993 -1.98571
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-212 2 9.18722 12.6378 3.9579 -8.09176 1.3179 12.2751
-213 2 7.70079 12.2682 4.46238 18.0882 5.10492 -3.45512
-214 1 14.3344 4.02288 3.28855 15.2498 3.93213 6.6836
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-217 1 5.58434 1.74596 7.50985 -22.3692 -26.8297 9.12948
-218 2 4.91823 1.11394 7.92632 27.2868 23.8434 -15.8784
-219 2 5.43743 1.67946 6.54893 -3.28939 1.24453 9.56906
-220 1 17.9012 1.11073 4.88195 -3.31078 -7.47428 -4.80941
-221 2 18.5525 1.45486 4.25184 -3.70144 3.91348 6.86656
-222 2 17.7599 1.74881 5.59037 4.24211 2.13046 -3.7457
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-224 2 6.74666 9.48009 5.43928 9.48337 1.88908 4.46236
-225 2 7.74899 9.21301 4.27057 2.55497 -2.6247 5.048
-226 1 2.68932 14.9418 1.9668 -6.12139 1.43036 2.89635
-227 2 3.30587 14.7185 2.6759 1.77318 0.618157 -6.66396
-228 2 3.15681 14.9246 1.12432 2.70839 -4.47578 5.21755
-229 1 17.2859 12.889 13.1454 -5.46423 18.1991 -4.92566
-230 2 16.4361 13.3067 13.278 -15.9577 -14.9195 9.16742
-231 2 17.7285 13.6846 12.8505 24.3586 -1.49654 -2.29875
-232 1 15.0069 10.5712 1.38624 -2.11062 -3.1818 -0.491761
-233 2 15.5786 11.255 1.74854 2.03128 0.359313 2.4477
-234 2 14.2323 11.0405 1.08579 -5.34855 2.20107 -0.889893
-235 1 5.70672 6.90314 4.53443 4.24519 -5.28557 8.89432
-236 2 5.96576 7.83558 4.52332 0.860976 -3.32444 -1.54743
-237 2 6.34045 6.45199 5.11743 -0.773999 0.740319 -5.54545
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-503 2 11.458 0.404705 10.4688 2.82225 -9.87605 -6.68676
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-510 2 0.694039 2.0503 7.53478 0.801338 -5.04329 -7.26695
-511 1 0.437103 15.2686 6.90942 10.3075 -26.8847 6.28938
-512 2 0.575652 15.2733 7.87231 -4.50905 3.86257 -7.07916
-513 2 0.764375 14.3681 6.66626 -11.1886 22.2654 -1.84191
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-516 2 17.2645 6.09907 15.4073 14.9833 2.67634 2.96399
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-519 2 8.05003 12.5053 8.0704 6.97129 -9.84551 -10.1137
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-522 2 1.90572 2.43981 3.5544 -5.46738 3.49891 -6.33947
-523 1 4.13143 15.1122 9.67174 -10.3949 2.47722 13.8895
-524 2 4.06276 15.2642 8.72313 5.39511 -1.60046 -0.0768584
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-527 2 6.89453 1.81445 13.7426 1.87671 -5.23084 1.53267
-528 2 7.73681 2.92919 14.317 0.289792 2.5421 2.67041
-529 1 18.6 14.6947 2.16091 -2.26171 3.41683 0.482467
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-536 2 3.23927 9.77312 12.842 3.02047 6.8466 -0.359778
-537 2 3.51958 8.34046 13.3637 5.40811 -1.61307 4.23789
-538 1 3.22435 8.37789 3.65229 -1.03338 2.31116 19.4552
-539 2 3.68753 9.01983 3.09696 -0.346577 4.63804 7.35474
-540 2 3.38788 8.57936 4.60408 0.951973 1.27409 -22.7571
-541 1 5.6137 7.19416 8.52025 7.21613 5.80474 -6.44533
-542 2 5.78863 6.24316 8.52523 -9.99458 0.454093 3.85202
-543 2 5.0179 7.43184 9.24037 0.527922 -7.72891 3.36669
-544 1 14.8805 1.29251 2.00129 6.0675 21.6566 -5.88084
-545 2 14.8065 2.10545 2.50153 -6.7285 -1.94379 16.9269
-546 2 15.1655 1.66296 1.16284 -0.437229 -14.9075 -12.229
-547 1 8.26451 15.1933 0.836486 3.22704 -2.0235 12.9462
-548 2 8.92324 15.2163 1.54184 12.9519 -3.35665 -8.03315
-549 2 7.55879 14.6837 1.25205 -6.95241 0.364363 -7.46808
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-551 2 14.9596 0.769214 6.81661 10.6011 2.38946 3.65492
-552 2 15.1493 2.17629 7.38417 4.13791 -2.68619 2.35471
-553 1 4.93041 13.0764 18.5264 9.84655 1.48115 -2.02825
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-555 2 5.56664 13.4414 17.8965 -2.33559 -1.35641 1.38511
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-557 2 15.7265 9.09289 17.4831 -0.830936 -8.68367 1.885
-558 2 15.168 9.07051 0.245745 1.7123 -4.50429 2.39894
-559 1 12.0892 3.02993 18.3645 -15.9576 34.4498 -4.49703
-560 2 11.9769 2.60431 0.571005 13.6468 -16.1673 -1.05926
-561 2 12.5269 2.48004 17.7153 4.47893 -15.6345 5.41851
-562 1 13.2117 12.674 5.1931 -10.339 11.1011 -13.5125
-563 2 13.668 11.9204 4.80624 6.1285 -2.92776 7.79567
-564 2 13.4681 12.7869 6.11335 2.67539 -7.97004 0.458585
-565 1 6.0506 7.06933 0.0406962 1.31452 -3.72946 4.6718
-566 2 6.04306 7.98784 18.9476 0.374235 14.6189 -4.65006
-567 2 5.24553 6.71887 0.435288 -0.866845 -3.58603 0.782556
-568 1 17.739 15.9899 15.0125 -12.5206 6.16285 -12.4036
-569 2 16.945 16.5161 15.03 -7.46495 5.1976 21.0221
-570 2 17.8264 15.955 14.0627 17.7161 -15.0875 -11.5838
-571 1 13.1794 1.00208 16.5735 3.37979 -5.34722 -6.70143
-572 2 14.139 0.860857 16.6169 -5.21536 -1.33728 6.50102
-573 2 12.8035 0.137283 16.3512 2.48828 2.22182 6.02943
-574 1 11.096 14.5828 7.22348 0.0189977 4.74793 7.83345
-575 2 10.4045 14.1614 7.73717 -8.54387 -1.14011 0.371667
-576 2 11.8979 14.1335 7.50232 3.58446 -6.30574 -4.63725
-577 1 17.5104 8.62105 2.08846 14.2737 4.97696 2.51664
-578 2 16.6904 8.42754 2.54903 -5.27316 -4.4343 -3.04137
-579 2 17.6167 7.98338 1.37729 -7.36397 -7.55614 -1.26172
-580 1 12.3515 7.96855 1.99107 6.37927 0.258975 7.77687
-581 2 12.1159 8.90068 1.90258 -3.43959 -5.51169 -5.98444
-582 2 11.9581 7.4701 1.26507 -2.67829 1.90847 0.988543
-583 1 11.8954 14.6159 10.3514 1.85125 4.19108 3.73581
-584 2 12.1615 13.856 9.81631 -7.50724 5.70574 2.33101
-585 2 10.9524 14.815 10.2079 9.27078 -9.38408 -0.682121
-586 1 6.88225 7.03081 15.6002 -4.063 -7.66118 -6.77733
-587 2 7.75096 7.17076 15.1857 -5.63662 2.89282 10.0227
-588 2 6.77779 7.6167 16.36 6.70206 0.515961 -5.66863
-589 1 8.00078 4.70171 13.472 -1.59283 -4.83357 -4.64481
-590 2 7.27623 4.81783 12.8396 5.32657 -1.99722 0.885811
-591 2 8.48998 5.527 13.4768 -0.383179 2.4117 0.469228
-592 1 13.3975 12.1709 14.2706 1.21587 3.44049 5.53322
-593 2 13.2724 11.2098 14.2197 -1.68144 4.93388 -3.39254
-594 2 13.8611 12.4606 13.4725 -0.646036 -5.76058 -0.123004
-595 1 14.8166 9.4384 7.29692 -7.31149 -4.84482 -6.71483
-596 2 15.6063 9.98387 7.39943 -3.2576 1.32409 4.65546
-597 2 14.0612 9.86586 7.70853 4.31514 4.68737 1.52589
-598 1 12.6657 17.0265 3.08863 -0.499632 18.4226 10.5493
-599 2 13.0409 17.4141 3.89779 -4.03665 -9.69042 -5.1428
-600 2 12.0457 17.7132 2.78031 5.51866 -13.6109 -0.0343421
-601 1 1.16791 7.14337 17.4519 -17.3777 -0.471365 -9.17207
-602 2 0.285968 6.88879 17.7816 4.71885 8.57951 0.206219
-603 2 0.996987 7.64547 16.6337 5.09703 -7.79381 5.85561
-604 1 12.7928 5.13809 15.6672 21.9233 -6.79759 1.12632
-605 2 13.5314 4.49934 15.6812 -12.3388 3.06691 0.377185
-606 2 13.2535 5.99313 15.6546 -7.1176 -2.71451 -0.771614
-607 1 2.50804 3.40102 5.01245 -9.19737 1.42964 37.6951
-608 2 1.85734 3.08405 5.69632 14.2768 7.06331 -19.9109
-609 2 3.04485 4.07021 5.49582 -10.9118 -9.07044 -17.2872
-610 1 8.33238 11.2579 13.4651 -31.1482 13.4197 6.60268
-611 2 8.24927 11.0816 14.4232 19.8118 -8.42601 -14.5581
-612 2 9.11403 10.9307 13.0113 5.91799 -11.9552 15.0186
-613 1 12.8978 1.37199 13.3367 -3.68795 11.8567 -21.2004
-614 2 13.3586 1.33808 12.4821 5.12584 -5.42725 10.3839
-615 2 12.3812 2.18266 13.2296 0.582289 -3.8456 10.447
-616 1 6.35916 13.6786 2.13932 11.022 -2.36774 12.7417
-617 2 5.81416 14.065 2.83164 -5.92624 2.48265 -4.44044
-618 2 6.97105 13.1303 2.64934 1.90703 -2.61302 -7.4669
-619 1 15.9256 6.59608 12.7788 -4.50753 -7.00075 -5.11208
-620 2 16.441 7.14613 12.1828 -0.0403293 3.27533 -1.15613
-621 2 16.337 6.66123 13.6439 3.64448 2.92523 3.21919
-622 1 16.8436 0.710185 9.59384 -10.8386 -3.59173 0.641976
-623 2 16.678 18.424 9.8391 7.1202 6.86076 -6.23598
-624 2 16.34 0.863872 8.77611 6.63769 -2.37412 0.960785
-625 1 6.14874 11.7365 8.37914 -9.33508 -33.9533 -7.34454
-626 2 5.23473 11.5355 8.67103 13.3879 7.28881 -1.35634
-627 2 6.50048 10.8558 8.08418 -3.72877 24.3898 8.07481
-628 1 2.86629 8.64627 0.414665 29.1459 -9.93647 1.24251
-629 2 2.37091 8.1673 18.3782 -14.09 11.8062 8.4924
-630 2 2.39345 9.32329 0.907466 -18.2396 -1.77699 -9.50941
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-633 2 10.5797 10.4719 5.65285 -1.94715 4.18574 1.72512
-634 1 6.74842 15.6916 6.55665 -2.66838 16.8954 6.36263
-635 2 7.13132 16.1354 7.32023 -0.325366 -7.45035 4.57015
-636 2 6.8063 16.3799 5.88394 5.31174 -8.689 -7.83261
-637 1 6.45137 13.1469 5.60457 -4.49761 -5.86725 0.527716
-638 2 6.60666 13.9979 6.03098 2.95924 -2.27328 1.19215
-639 2 5.97977 12.5923 6.23705 2.74812 2.58161 1.74453
-640 1 16.8067 12.5538 9.81832 0.32671 -4.80998 5.18546
-641 2 16.9975 11.894 9.13199 -1.38663 9.72579 -2.40586
-642 2 16.8023 13.4365 9.43343 1.83869 -5.34542 -5.01893
-643 1 6.05747 2.94525 2.83457 1.69886 0.640591 -2.15275
-644 2 6.28227 3.83854 2.57267 5.15417 9.09864 3.82618
-645 2 5.67557 2.57416 2.03485 -2.61266 -9.3622 -0.552159
-646 1 10.8942 3.30264 3.28891 6.21412 -5.01644 3.41466
-647 2 10.2824 3.98758 3.58006 -2.01501 -0.119341 -5.67488
-648 2 10.543 2.90591 2.48434 -5.60317 1.35459 0.297545
-ITEM: TIMESTEP
-30
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.7097 7.05343 17.9609 20.7509 -2.32452 -4.15205
-2 2 7.78893 6.94819 18.1674 -15.0431 -3.26874 3.90688
-3 2 8.91258 6.41114 17.2706 -4.14568 0.140094 0.745653
-4 1 18.6207 8.28878 6.84456 -10.9758 14.7568 -16.4597
-5 2 0.033254 8.12327 5.87995 7.78297 -6.3031 11.7942
-6 2 0.390602 7.58629 7.343 9.14113 -10.4614 1.3502
-7 1 8.4202 18.5906 6.81681 -12.3331 6.77681 2.70587
-8 2 9.32414 0.194792 6.65918 12.4366 2.53215 -2.1327
-9 2 7.89923 0.683074 6.46691 2.1768 -2.64942 -1.08929
-10 1 6.58134 1.82408 11.6823 -18.6778 6.99539 14.5251
-11 2 5.88329 2.28495 12.2086 12.5233 -11.9933 -14.8966
-12 2 6.20729 0.949756 11.4934 -0.484037 1.974 1.03676
-13 1 7.10261 5.71907 2.36398 18.2567 -30.46 4.77574
-14 2 6.748 6.26194 3.05915 -16.1408 13.0855 0.817955
-15 2 6.89353 6.07497 1.50557 -7.56713 14.4666 -6.71064
-16 1 16.2146 10.1912 16.1045 25.8326 -16.9059 -6.28167
-17 2 17.1924 10.2614 15.9892 -26.0275 4.96146 3.01812
-18 2 15.8649 11.0425 16.3511 -1.01593 12.6392 3.03555
-19 1 10.6309 14.9782 2.32852 5.54907 12.6484 -4.66534
-20 2 10.5683 14.607 3.21596 0.623447 -1.40903 0.430751
-21 2 11.0949 15.8303 2.43151 -6.58286 -12.6372 2.6945
-22 1 17.1592 8.25618 10.4876 -10.0218 -2.97818 8.46282
-23 2 16.7485 8.99843 10.9576 2.65758 -6.15573 0.24812
-24 2 17.9939 8.575 10.1448 6.84049 6.50961 -0.847785
-25 1 14.8275 15.8902 16.3678 -10.7483 8.55828 -7.5541
-26 2 13.911 16.2262 16.382 8.40977 -5.5752 2.0788
-27 2 14.9328 15.3229 17.136 -2.68587 0.983086 7.72287
-28 1 12.1445 13.398 0.450021 7.16446 -9.51802 2.88894
-29 2 12.0254 13.4023 18.1304 -4.57533 9.09159 6.34311
-30 2 11.5749 14.0284 0.911779 -3.72154 -0.858053 -5.79964
-31 1 9.27791 5.43254 4.03115 12.5872 2.27984 -15.9713
-32 2 8.88042 5.04351 4.80522 -11.7175 -1.93285 8.71688
-33 2 8.63164 5.36398 3.31053 -0.238489 1.95718 4.1093
-34 1 1.81582 4.23406 11.6392 3.52665 -33.0533 9.77708
-35 2 1.78778 5.15359 11.8657 -3.54286 18.5189 3.84305
-36 2 2.12638 3.75505 12.4373 -4.00166 7.6753 -17.1576
-37 1 1.99877 6.82017 8.35649 4.97761 -1.46296 10.7796
-38 2 2.31944 7.23424 9.17304 -0.0326511 4.09138 -10.3959
-39 2 2.07937 5.88268 8.56766 -7.36821 -1.33929 -3.79841
-40 1 5.395 4.41162 7.94446 4.05063 -3.43427 6.53634
-41 2 5.41133 3.44966 7.94196 6.73946 -4.4132 0.768998
-42 2 4.74595 4.62804 7.28165 -7.35272 12.6119 -8.90882
-43 1 3.28409 2.93052 17.527 4.91883 3.31559 -8.51102
-44 2 3.97895 3.44036 17.0791 -2.08356 -9.03714 -1.68785
-45 2 2.70652 3.59221 17.9099 -2.28402 5.9437 7.00724
-46 1 7.47067 5.28165 6.09824 -7.47353 5.76211 -2.63966
-47 2 7.88561 6.05707 6.46631 15.843 7.70036 2.30241
-48 2 6.86027 5.05727 6.79609 -9.98425 -16.5426 3.24835
-49 1 9.77462 7.02047 11.9927 -3.16333 0.34511 -3.92757
-50 2 10.3836 6.39122 11.588 -5.90607 3.51948 -2.51732
-51 2 9.0529 7.19715 11.3548 12.4276 -3.26368 6.69514
-52 1 14.0466 3.57679 8.07144 18.6703 -0.348541 19.5758
-53 2 13.8937 4.22019 7.39343 -5.64007 13.0869 -9.16622
-54 2 14.611 4.0279 8.7381 -15.3074 -10.3909 -10.441
-55 1 4.67183 17.2138 3.98342 -17.1629 -17.7927 10.2823
-56 2 5.57476 17.4036 4.21567 13.953 12.775 -5.74716
-57 2 4.34342 17.7474 3.25626 2.59666 4.69733 -2.98879
-58 1 16.5112 16.6016 10.1232 -22.4077 14.5184 19.5552
-59 2 15.797 16.9077 10.7255 16.9762 -11.2391 -6.18282
-60 2 16.019 16.127 9.45142 2.29692 -6.2585 -6.10264
-61 1 1.96965 4.87893 0.40906 -10.7697 -8.55226 -4.93465
-62 2 2.66061 5.27529 0.941341 5.5274 3.49831 6.88318
-63 2 1.47511 5.62215 18.6951 6.32177 2.44726 -2.78863
-64 1 11.7331 13.3335 16.3023 -6.06186 -8.167 -3.78825
-65 2 11.2597 12.4992 16.3612 -10.498 -1.32756 10.0093
-66 2 12.2577 13.1697 15.5177 8.21427 7.2284 -4.69488
-67 1 10.121 11.0486 16.9167 -7.88764 10.2638 -1.90592
-68 2 10.5124 10.1783 16.9786 2.49636 -9.86729 -0.127492
-69 2 9.16626 10.9164 16.816 6.71354 -1.99355 -1.80005
-70 1 11.7161 17.4964 13.4564 0.653858 7.10726 11.4031
-71 2 12.4343 17.1488 12.9211 3.60089 1.57548 -4.57497
-72 2 11.8646 18.4589 13.5472 2.97554 -11.89 -7.13537
-73 1 6.3779 9.31416 12.2259 -8.95234 15.1635 22.3379
-74 2 6.77463 8.98312 11.4273 14.2971 -1.19702 -8.86117
-75 2 6.96666 9.97806 12.6372 -2.9053 -11.0825 -10.5803
-76 1 16.2282 12.7644 2.6938 13.255 22.6007 -2.42149
-77 2 17.0484 13.1981 2.39924 -4.54016 -10.6437 3.48813
-78 2 15.6471 13.522 2.85837 -6.5992 -7.46489 -1.32569
-79 1 0.640508 12.5852 5.88727 21.753 -1.83143 4.54161
-80 2 0.997304 12.3975 5.01963 2.04371 1.22983 -7.11515
-81 2 18.3646 12.7399 5.72186 -19.0302 3.73655 0.683884
-82 1 5.21387 16.4194 18.454 4.66732 -1.11443 8.72996
-83 2 5.89359 15.806 18.1817 0.824082 -8.56943 -13.0935
-84 2 5.59435 16.7978 0.603858 -5.48698 7.00748 3.62952
-85 1 0.548987 7.64401 4.10842 0.670348 4.32997 2.73018
-86 2 18.6015 7.92625 3.40384 -3.24873 3.72744 -1.92559
-87 2 1.36738 8.12724 3.94642 3.53853 -5.18785 -2.83474
-88 1 3.12734 8.93117 6.50347 30.4123 1.43415 3.20415
-89 2 3.68489 8.55498 7.21169 -11.4249 4.27745 -10.9708
-90 2 2.23185 8.74841 6.74202 -19.2185 -4.73256 7.28786
-91 1 7.31515 10.3274 16.2171 -7.5998 2.86538 3.08356
-92 2 6.58991 10.5191 15.6248 2.07633 0.375924 -7.53004
-93 2 6.86928 10.3012 17.0718 3.58834 -2.41696 5.50844
-94 1 11.1056 1.03439 5.00906 5.66297 2.87297 -9.25474
-95 2 11.3082 1.81468 4.47889 -2.42802 6.95123 8.17266
-96 2 10.7866 0.43271 4.33294 -5.36858 -10.0003 1.63315
-97 1 4.38851 2.75082 13.2055 -1.16421 16.6802 -23.4007
-98 2 4.78143 3.22961 13.9394 0.315345 -9.27332 13.6616
-99 2 4.20912 1.83275 13.4212 4.21877 -6.70893 11.8835
-100 1 8.39225 10.0828 1.81263 -0.204034 19.0364 -5.60934
-101 2 8.35289 10.7959 2.47026 -1.38438 -3.08289 -2.87504
-102 2 8.81547 9.35618 2.25702 3.41266 -13.1645 6.66357
-103 1 10.4926 1.73671 15.571 11.1439 -7.64614 -12.2914
-104 2 11.3949 1.40928 15.4244 -6.59208 6.73213 11.009
-105 2 10.2461 2.06593 14.699 -6.9068 1.71228 -0.826453
-106 1 2.72763 12.9186 7.78215 1.53907 -1.41162 9.17357
-107 2 3.36352 13.5565 7.43734 -3.21302 -0.65885 -4.12251
-108 2 2.22004 12.5809 7.03913 -2.76352 5.50699 -3.09439
-109 1 3.68558 11.672 5.21041 4.08504 4.36046 -3.38247
-110 2 3.45481 10.9554 5.79468 0.598863 -9.40064 6.30918
-111 2 2.92113 11.7973 4.6466 -2.33635 3.52119 -7.07475
-112 1 6.80415 14.4796 16.8864 5.34146 -11.2852 2.95693
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-643 1 6.08081 2.94855 2.81201 5.81343 6.87552 13.2918
-644 2 6.21399 3.88965 2.59312 -1.02666 -12.0092 -4.68113
-645 2 5.77459 2.45978 2.03916 -1.91968 5.61369 -5.09877
-646 1 10.8797 3.26448 3.27711 -5.41025 -2.45564 -6.20574
-647 2 10.301 3.99846 3.49319 -0.0844139 2.78359 4.78679
-648 2 10.5123 2.93026 2.45079 3.61554 -5.12824 0.569032
-ITEM: TIMESTEP
-40
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.73557 7.01799 17.9607 21.964 -6.69295 -3.41675
-2 2 7.837 6.97936 18.244 -22.923 1.28376 8.03757
-3 2 8.84363 6.25859 17.3828 1.27689 0.0651665 -4.69765
-4 1 18.6647 8.30209 6.83035 -0.644058 3.99523 -48.5507
-5 2 0.211245 8.12789 5.86514 -9.60619 8.91963 25.083
-6 2 0.465598 7.58914 7.26037 9.90688 -14.2806 22.1152
-7 1 8.44495 18.6364 6.8238 -19.0399 -0.344231 6.51496
-8 2 9.34052 0.200584 6.61788 21.6732 5.78047 -4.99449
-9 2 7.92466 0.711623 6.44684 1.16681 0.183702 -1.11302
-10 1 6.56005 1.80411 11.6838 -38.7214 4.43655 14.793
-11 2 5.75321 2.272 12.0538 30.5925 -16.6996 -9.96133
-12 2 6.22943 0.898268 11.5156 6.32845 11.0599 0.0206858
-13 1 7.08366 5.68816 2.38617 22.7225 -30.9477 -12.475
-14 2 6.58152 6.21056 2.95839 -27.8787 23.1579 37.4024
-15 2 6.84697 6.04683 1.54845 0.038941 9.08719 -25.9535
-16 1 16.22 10.2137 16.0864 41.4588 -5.13522 6.23048
-17 2 17.1921 10.3703 16.208 -28.8473 -8.8876 -9.54756
-18 2 15.8271 11.0171 16.4051 -13.971 12.6367 2.51598
-19 1 10.6448 14.9575 2.33364 6.27542 19.2207 -0.856148
-20 2 10.5562 14.6084 3.22703 2.40752 -4.54155 -3.02292
-21 2 11.1101 15.8129 2.46012 -8.85901 -18.4002 -3.84051
-22 1 17.1611 8.2532 10.553 -11.2529 -0.0170881 12.6501
-23 2 16.8393 8.94572 11.1538 -1.12797 -5.57792 -5.31501
-24 2 17.9446 8.61302 10.1436 10.8511 4.56282 -2.94704
-25 1 14.7728 15.897 16.3892 -19.7826 14.9663 0.46496
-26 2 13.8411 16.2137 16.4626 21.4068 -5.53606 -7.5515
-27 2 14.9622 15.5552 17.2653 -0.403084 -10.0705 4.87845
-28 1 12.136 13.4022 0.475357 -11.3959 -2.02194 -12.751
-29 2 11.9408 13.3873 18.1673 8.9331 -2.53085 4.8524
-30 2 11.4037 13.9022 0.849725 6.62825 2.84238 11.8203
-31 1 9.29338 5.44787 4.01163 24.6694 12.616 -29.9837
-32 2 8.80858 5.1972 4.76287 -21.098 -14.9153 34.0625
-33 2 8.63435 5.49966 3.31701 -4.42724 -1.21089 -8.36553
-34 1 1.79376 4.18976 11.6282 4.46954 -46.7602 7.51249
-35 2 1.70048 5.09501 11.8512 -4.37305 32.1952 10.6933
-36 2 2.09275 3.70286 12.4334 -4.9207 12.4729 -20.4441
-37 1 2.01732 6.80615 8.34226 1.64844 10.8358 -0.647304
-38 2 2.37448 7.3471 9.0762 -2.77819 -13.6149 -8.9692
-39 2 1.92609 5.89421 8.65385 1.80745 6.26657 1.98394
-40 1 5.38901 4.42498 7.95307 14.0474 9.0477 19.097
-41 2 5.49608 3.48465 7.79451 -4.39314 -7.26091 -3.25333
-42 2 4.79389 4.80722 7.31869 -10.598 0.276841 -18.5158
-43 1 3.29732 2.94293 17.5086 17.2208 -30.0882 -17.6092
-44 2 4.02601 3.30007 16.978 -4.8938 2.423 1.99348
-45 2 2.81217 3.66256 17.8655 -12.7512 26.7583 13.4218
-46 1 7.44366 5.31542 6.10005 -2.04578 -15.3999 -38.6663
-47 2 8.07874 5.97061 6.33436 13.5587 20.8049 21.0336
-48 2 6.95124 5.08125 6.86821 -11.582 -6.53412 22.3247
-49 1 9.78574 7.01841 12.0035 -14.224 -5.31732 -23.9819
-50 2 10.3573 6.41663 11.5027 -2.93892 5.75769 9.08141
-51 2 9.02058 7.16943 11.392 19.9248 1.87014 17.2782
-52 1 14.0222 3.60384 8.07347 21.1656 -3.6634 36.3987
-53 2 13.9951 4.24089 7.37961 -2.65045 17.7741 -13.562
-54 2 14.5465 4.02482 8.8088 -19.0215 -13.1146 -21.9867
-55 1 4.60432 17.1743 3.97092 -4.17058 -8.50894 9.4345
-56 2 5.51528 17.3741 4.10719 24.7317 1.00316 8.45766
-57 2 4.31895 17.8257 3.35422 -16.1123 9.67587 -20.1592
-58 1 16.4938 16.6102 10.1803 -22.58 10.2442 28.8776
-59 2 15.6971 16.8258 10.7464 27.0105 -10.9286 -19.8859
-60 2 16.1827 15.9878 9.51957 -5.57273 -0.00226425 -4.98818
-61 1 1.9645 4.84741 0.368078 -14.0488 -12.8308 -13.2388
-62 2 2.69854 5.15593 0.879033 14.2396 9.43314 15.7095
-63 2 1.5724 5.64147 0.000503254 -0.0595591 4.00938 -5.12573
-64 1 11.6747 13.3071 16.3147 -7.05005 22.2307 18.0491
-65 2 11.0866 12.5598 16.3919 -3.1788 -17.5748 -3.92498
-66 2 12.2584 13.1709 15.5748 2.75178 -8.36686 -13.1919
-67 1 10.131 11.038 16.8986 -21.0542 26.9507 -1.58256
-68 2 10.4848 10.1706 16.8573 15.2828 -28.4038 0.505132
-69 2 9.17797 10.924 16.7712 4.48065 0.743861 -0.190366
-70 1 11.7352 17.4666 13.4614 -1.07936 25.6776 8.56908
-71 2 12.4835 17.2209 12.9203 3.02318 -9.35187 -8.63799
-72 2 11.8077 18.4454 13.5145 -0.798306 -16.7366 -1.43427
-73 1 6.39395 9.3313 12.2301 16.0138 21.1557 17.835
-74 2 6.78657 8.92292 11.474 4.59605 -10.3711 -18.9433
-75 2 7.12055 9.89522 12.5742 -21.4515 -7.31443 1.84288
-76 1 16.2436 12.8045 2.69297 9.19112 6.28957 -1.09055
-77 2 17.1119 13.1995 2.45018 -21.0084 -1.00278 4.98407
-78 2 15.5746 13.5129 2.79044 13.212 -4.74068 -2.98151
-79 1 0.66547 12.6008 5.89246 44.3801 0.278469 12.8923
-80 2 0.944588 12.4662 4.9918 4.15776 -1.70344 -11.3497
-81 2 18.3844 12.6561 5.85431 -44.3715 7.63264 -5.03051
-82 1 5.23201 16.4301 18.4413 -23.1671 11.3407 -2.74477
-83 2 5.81563 15.7669 18.0873 14.8521 -9.88299 1.40517
-84 2 5.51268 16.7513 0.656182 8.57816 -5.72834 2.04059
-85 1 0.568352 7.66823 4.13077 -28.9792 -20.0076 22.3714
-86 2 18.6051 8.03762 3.49503 -7.9612 4.34402 -11.87
-87 2 1.4037 8.01472 3.91532 39.463 15.435 -13.2826
-88 1 3.11888 8.95318 6.49662 60.4725 2.42495 -6.82714
-89 2 3.7308 8.46704 7.08062 -7.96075 9.2896 -8.18079
-90 2 2.27986 8.68504 6.76207 -50.4171 -10.8396 15.4956
-91 1 7.30368 10.3509 16.2473 20.2996 0.0228567 -17.1566
-92 2 6.66358 10.504 15.5564 -7.99994 0.888183 -0.524161
-93 2 6.82737 10.217 17.0566 -12.2765 1.21271 14.6854
-94 1 11.12 1.01485 5.00375 -0.0102216 2.84952 14.1843
-95 2 11.0857 1.87302 4.56078 2.3673 -3.0702 -4.20032
-96 2 10.7324 0.367128 4.41621 -3.73217 -2.39612 -13.1961
-97 1 4.37027 2.7904 13.2033 3.18584 17.5115 -8.99997
-98 2 4.79356 3.08499 14.0007 6.25053 15.0735 9.59097
-99 2 4.18046 1.89747 13.4272 -8.57413 -32.1756 -2.785
-100 1 8.40183 10.1302 1.81819 -11.3119 21.1596 -20.1509
-101 2 8.22596 10.8234 2.46526 3.55036 0.443395 1.34914
-102 2 8.74004 9.40086 2.30376 11.7587 -22.7948 15.5041
-103 1 10.4641 1.71908 15.5611 14.2583 -4.22402 3.33599
-104 2 11.4066 1.52258 15.371 -17.8532 5.60176 1.9802
-105 2 10.08 2.13518 14.7824 5.57904 -1.0897 -7.54918
-106 1 2.70316 12.9014 7.80195 3.19617 10.9991 1.8073
-107 2 3.3212 13.5754 7.49282 0.460726 -0.40643 1.73206
-108 2 2.13336 12.7538 7.04495 -5.07282 -6.75217 -1.11681
-109 1 3.70861 11.6625 5.14703 20.6482 18.5599 0.117703
-110 2 3.55555 10.8287 5.56068 -6.18613 -18.2271 10.4705
-111 2 3.04771 11.7826 4.47739 -15.5561 1.61657 -8.41129
-112 1 6.75631 14.4548 16.9127 8.94674 -1.78931 -0.924301
-113 2 7.71443 14.3361 16.9267 -6.94418 4.38523 0.882829
-114 2 6.52635 14.6721 16.0018 -2.96874 0.297136 0.835917
-115 1 14.1768 14.5549 3.37546 -9.20747 -5.25648 5.53536
-116 2 13.5738 15.2994 3.18581 6.88801 -12.7747 3.05988
-117 2 13.7349 13.9262 3.9882 4.46288 16.3838 -11.0193
-118 1 8.36945 18.1316 16.043 -50.6417 14.5597 -0.377943
-119 2 8.83326 17.39 16.374 32.1095 -21.5179 4.54953
-120 2 8.87194 0.178112 15.6264 24.4627 6.71878 1.23367
-121 1 4.74402 1.66109 4.92978 -19.7446 -31.5867 36.4561
-122 2 3.83516 1.95374 4.92736 -8.28526 7.01041 1.88485
-123 2 5.14187 2.10852 4.23181 25.7722 28.9669 -41.4039
-124 1 15.0327 12.6922 16.4463 -14.1895 -13.4373 -36.9651
-125 2 14.5853 13.1594 17.1179 -4.44761 17.5587 33.5367
-126 2 14.3173 12.6168 15.7704 28.0544 -5.79477 6.54775
-127 1 15.7455 18.4472 16.8494 -36.7721 -17.2537 -45.0168
-128 2 16.3082 18.5742 17.5575 42.6678 12.9246 46.9817
-129 2 15.6033 17.4929 16.845 -6.46687 1.33922 -4.84851
-130 1 1.19925 1.17644 16.5482 3.81725 -14.252 -17.647
-131 2 1.9494 1.76296 16.5282 11.9166 8.08174 5.38627
-132 2 0.720072 1.41993 17.3243 -10.8728 8.87917 17.8692
-133 1 18.1194 4.51517 15.8978 -9.12682 11.3324 16.5545
-134 2 18.3907 3.99589 15.1624 6.35448 -14.0345 -18.3092
-135 2 0.212938 4.54105 16.5062 3.72114 1.23331 1.72655
-136 1 12.2575 16.9791 16.1441 20.307 19.4582 -44.4732
-137 2 11.5756 16.5974 16.6415 -35.2707 -20.5418 23.5889
-138 2 11.9443 16.955 15.2053 9.79722 2.45701 21.3583
-139 1 15.9948 2.53341 18.0767 10.9381 -15.7258 5.9061
-140 2 15.4972 3.23449 18.4655 -6.78731 22.0319 12.1926
-141 2 15.8185 2.63494 17.1497 -1.81081 -2.22204 -19.1287
-142 1 6.71322 13.8205 10.2184 4.21251 -0.72826 -19.8354
-143 2 6.51318 13.5527 11.1172 -1.15071 -8.01371 4.0626
-144 2 6.63912 13.0526 9.6212 -3.83744 4.98216 12.3358
-145 1 10.1462 18.2988 2.74675 -22.097 -20.0437 20.6404
-146 2 10.3757 0.350258 2.15404 6.85623 19.4082 -18.4799
-147 2 9.18692 18.1396 2.61143 20.6475 -0.265938 -2.33946
-148 1 3.01179 17.7216 6.11391 16.3646 11.1083 -7.5066
-149 2 2.20644 17.7129 5.60578 -13.7656 -5.82691 -3.27397
-150 2 3.67703 17.9821 5.44947 -4.29715 -10.1951 11.4126
-151 1 12.5763 16.9057 8.00279 34.6812 6.34788 -19.799
-152 2 11.842 16.3339 7.82778 -18.535 -10.6459 7.52248
-153 2 12.4277 17.4882 8.74445 -13.6741 4.98834 7.73701
-154 1 14.8867 15.2801 8.21669 15.2681 -20.6133 -0.236719
-155 2 14.2473 15.9935 8.15265 -4.83203 2.49296 -8.82369
-156 2 15.4177 15.201 7.39136 -14.8487 16.0275 12.7595
-157 1 17.673 18.2386 0.358056 6.39969 9.72416 1.64776
-158 2 18.5627 17.8182 0.243387 -17.6184 17.4743 1.20562
-159 2 17.7074 0.56338 0.562155 11.394 -25.7036 -4.78753
-160 1 0.840605 10.4115 1.35744 37.4959 50.4012 -24.017
-161 2 0.0672579 9.99096 1.64345 -42.7842 -22.4511 10.6341
-162 2 0.58692 11.2092 0.808654 3.76922 -28.1369 19.051
-163 1 1.6843 12.2358 3.38047 -6.18426 -19.2714 -7.57792
-164 2 1.35621 11.4726 2.83119 9.65923 28.3457 4.48748
-165 2 1.68469 13.0653 2.87986 -2.69674 -10.3555 -4.68476
-166 1 0.583101 17.235 4.89274 4.80321 -10.1773 15.6529
-167 2 18.7212 18.0548 4.74777 -0.344371 -10.7938 17.6071
-168 2 0.457865 16.8228 5.79389 -3.26711 20.5272 -26.9728
-169 1 1.10197 0.931397 9.43269 -15.4399 -19.3078 -9.02275
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-171 2 0.281175 0.525265 9.08113 16.3171 12.9297 7.39947
-172 1 16.7532 2.33623 13.2905 -6.48112 -9.83965 38.5991
-173 2 16.8955 2.59135 12.4052 6.16672 6.51778 -37.0535
-174 2 16.4416 1.41783 13.3009 4.47832 4.66932 -0.969858
-175 1 2.60624 15.8504 12.1681 -27.4943 19.2901 -21.9402
-176 2 3.16839 15.391 12.7532 19.3125 -15.6847 20.968
-177 2 2.92961 15.6774 11.278 4.5792 -4.36857 -3.32021
-178 1 16.4212 15.6424 6.03078 2.33398 -27.7044 12.4884
-179 2 17.3276 15.7008 6.32 9.77501 -6.8374 8.24343
-180 2 16.3266 16.4053 5.49767 -10.7497 25.3256 -21.0495
-181 1 5.80196 5.07502 11.792 -7.0375 5.38003 9.08436
-182 2 5.27256 5.62589 12.4097 12.9595 -6.51078 -10.685
-183 2 5.4277 4.18781 11.8485 -2.70068 5.27459 0.5345
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-185 2 15.2042 4.59535 1.64712 -4.27265 -9.78555 34.3171
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-187 1 16.3347 16.3636 2.07743 2.17372 -8.94604 27.567
-188 2 16.248 16.684 3.01162 -4.2135 -4.93901 -27.3972
-189 2 16.5997 17.1143 1.55727 4.53602 12.7734 -5.95158
-190 1 0.261441 4.84804 3.8055 -0.147017 -56.3045 13.8461
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-194 2 2.80338 14.7297 15.9709 -3.98201 -9.31011 23.138
-195 2 2.36314 15.8122 15.0164 6.10514 4.60789 3.27938
-196 1 1.13815 14.652 9.54287 -29.9359 -26.3887 42.7894
-197 2 1.85794 14.2975 9.07203 33.137 -5.88851 -26.0645
-198 2 1.02375 13.9289 10.2175 -6.6715 26.0405 -18.8729
-199 1 13.5762 16.6063 11.5459 8.2131 -23.6119 0.793767
-200 2 13.33 17.296 10.9485 -9.11427 22.0857 -7.2987
-201 2 13.1805 15.8285 11.1175 -0.169415 1.89227 9.19008
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-210 2 12.4478 10.2129 4.02159 23.6747 0.339266 0.782627
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-212 2 9.08853 12.6634 3.95409 8.19758 6.83683 10.985
-213 2 7.73108 12.1161 4.40989 -25.5486 3.81511 42.2514
-214 1 14.4234 4.01167 3.27932 -6.39999 -0.808874 -15.5703
-215 2 15.0318 4.04602 4.01015 9.81333 2.6424 13.2185
-216 2 13.6949 4.61166 3.47516 -0.628596 -1.04819 4.76047
-217 1 5.60276 1.68001 7.51543 46.6974 51.3536 -38.165
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-219 2 5.32972 1.80197 6.58421 6.01087 -7.11276 10.7862
-220 1 17.8847 1.08156 4.86879 -16.2479 -18.084 1.95698
-221 2 18.6198 1.37964 4.35055 14.6356 14.0949 -7.48199
-222 2 17.763 1.66674 5.61639 2.20316 6.60999 2.39214
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-224 2 6.876 9.60924 5.45033 2.30801 -5.82211 -14.8304
-225 2 7.69814 9.2085 4.16641 0.21776 -0.211816 8.23149
-226 1 2.64622 14.9044 1.97705 -19.6169 -6.34757 32.4999
-227 2 3.24366 14.6749 2.7111 -2.05224 3.38495 -12.0409
-228 2 3.14951 14.9574 1.1885 18.3224 0.185563 -21.7099
-229 1 17.3026 12.9105 13.1506 5.97988 10.8617 -4.35729
-230 2 16.4943 13.3715 13.3508 -17.5214 -4.76439 4.13034
-231 2 17.8495 13.6655 12.9025 6.83053 -7.65676 -2.15198
-232 1 14.953 10.5544 1.38215 35.2581 29.1908 17.9973
-233 2 15.5812 11.2612 1.74238 -25.4064 -29.0048 -15.0024
-234 2 14.0938 10.9575 1.42777 -9.92862 1.12257 -1.65093
-235 1 5.7132 6.77849 4.57909 1.57168 19.8101 -12.7812
-236 2 6.1646 7.64962 4.62346 -11.1008 -12.4177 -0.29751
-237 2 6.30742 6.13992 4.97063 6.93571 -3.41618 11.3539
-238 1 8.02607 8.31482 10.3199 -6.67367 -6.11991 -5.1902
-239 2 8.5826 9.1064 10.2496 0.567217 -7.04018 -13.4516
-240 2 7.81744 7.96553 9.42928 8.80325 8.4252 13.4279
-241 1 13.463 18.3942 5.75922 18.2094 9.72717 -25.7917
-242 2 12.7029 0.253225 5.44631 -3.25776 3.56949 4.30859
-243 2 13.1448 17.7819 6.40042 -11.4028 -12.4364 22.7676
-244 1 0.157572 2.62906 0.18715 -8.27583 -44.4001 -2.30616
-245 2 17.9404 2.90438 -0.139246 -4.84787 10.7772 1.25282
-246 2 0.728557 3.33866 0.428035 8.4047 29.5908 2.16632
-247 1 12.7834 11.0467 9.74512 50.2143 -37.9981 33.2215
-248 2 11.9361 11.0491 9.39224 -54.8114 3.18277 -19.015
-249 2 12.8684 10.1188 10.1004 3.84712 25.3375 -10.5627
-250 1 0.745434 12.1889 11.0782 -25.5268 2.00553 -1.18025
-251 2 18.4134 12.2219 11.1204 10.6569 -0.780029 -7.62666
-252 2 1.00048 12.4147 11.9671 12.4315 1.99225 10.3147
-253 1 5.08453 7.29937 13.4403 2.24753 -3.99956 1.86213
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-521 2 0.561231 2.0509 2.38915 -6.84046 11.4219 -12.1453
-522 2 1.65109 2.68456 3.32008 -5.2596 -5.54909 -2.36563
-523 1 4.11753 15.1048 9.79523 4.78264 -4.87511 12.6416
-524 2 3.99332 15.4569 8.91057 5.07926 -2.88804 -4.85995
-525 2 5.03278 14.7822 9.88586 -9.66079 5.58119 -5.37355
-526 1 7.25278 2.18203 14.6254 -0.555581 -14.0599 -5.06396
-527 2 7.1005 1.71681 13.7878 -2.90711 2.6098 7.34806
-528 2 7.71992 2.97108 14.3713 4.55177 12.8631 -2.10328
-529 1 18.557 14.6494 2.1729 -24.7771 22.3853 -4.36836
-530 2 0.778963 15.0461 2.09778 12.8139 1.02797 3.11036
-531 2 17.9275 15.4159 2.12338 10.4684 -24.8222 2.25012
-532 1 9.97282 2.76121 12.909 0.960373 12.9666 17.7509
-533 2 9.84581 2.0662 12.2717 -5.76657 -8.74665 -14.3806
-534 2 9.17654 3.31629 12.9308 6.08178 -3.78367 -5.74316
-535 1 2.89833 8.91803 13.044 14.9503 3.68581 0.826535
-536 2 3.29774 9.80788 12.9186 -7.17545 -13.4779 0.185991
-537 2 3.62224 8.34145 13.3619 -7.75262 8.46695 -4.72395
-538 1 3.21711 8.45664 3.69888 -1.45646 11.2765 -73.7917
-539 2 3.66926 9.20612 3.219 -10.9411 -20.3742 19.6072
-540 2 3.34915 8.55803 4.60102 11.7629 13.1896 57.1484
-541 1 5.60205 7.18882 8.56127 11.7766 6.17403 -13.6051
-542 2 5.73377 6.23122 8.60856 -5.21401 3.91262 5.39773
-543 2 5.15686 7.50265 9.34977 -6.87961 -7.75657 6.1504
-544 1 14.8989 1.38427 1.96946 -15.0866 25.6457 3.84218
-545 2 14.4906 2.19786 2.32837 7.96598 -16.9425 9.74227
-546 2 14.9786 1.62425 1.05302 13.5137 -6.97514 -15.0219
-547 1 8.3539 15.1902 0.828571 -0.607384 -15.7884 -3.69873
-548 2 9.11456 14.9295 1.35098 9.06641 9.90213 6.9538
-549 2 7.64957 14.6447 1.20074 -5.27592 0.575252 -4.39528
-550 1 15.5904 1.35118 7.21966 19.131 18.1941 14.0102
-551 2 15.0458 0.788774 6.70847 -19.486 -21.9805 -16.5491
-552 2 15.0172 2.08736 7.44992 -1.58717 6.06663 4.11757
-553 1 4.99095 13.0428 18.5017 -11.814 -5.03203 -22.7016
-554 2 5.38558 13.1981 0.699871 9.67176 2.40993 22.9792
-555 2 5.69857 13.2122 17.8695 -3.662 3.61759 -0.881885
-556 1 15.3616 8.52427 18.1264 -8.5134 -8.81723 23.808
-557 2 15.7284 8.98559 17.3934 10.1937 15.818 -24.0842
-558 2 15.2728 9.20414 0.16849 -1.83009 -5.75583 -0.912989
-559 1 12.0932 3.04939 18.3516 -14.5656 24.4873 8.42937
-560 2 12.4759 2.51827 0.417994 -2.38649 -9.33387 -9.98316
-561 2 12.2916 2.69447 17.4847 9.72648 -15.0074 2.48816
-562 1 13.2068 12.6815 5.17314 -7.19784 6.47098 -0.665029
-563 2 13.7108 11.8878 4.96601 4.53767 0.295949 3.70661
-564 2 13.3847 12.9363 6.09127 2.00425 -11.4311 -4.02895
-565 1 6.06883 7.14745 0.0914664 -7.81354 22.5487 2.98517
-566 2 5.88319 8.11419 0.19427 8.4279 -22.2037 -4.79949
-567 2 5.22519 6.72532 0.292473 3.10856 -0.243494 3.48057
-568 1 17.7194 15.9325 14.9871 -5.54638 -4.40987 -28.7902
-569 2 16.9069 16.4169 14.9498 -12.3977 10.2544 17.1316
-570 2 17.7594 15.7087 14.0393 19.0068 -3.79668 12.8095
-571 1 13.1727 0.977833 16.5926 -11.6444 6.00991 -1.45652
-572 2 14.0026 0.708875 16.9779 14.0624 -0.886732 -0.671765
-573 2 12.7076 0.152182 16.4397 -1.15444 -5.20647 -2.10321
-574 1 11.0384 14.6069 7.3103 -17.4066 -34.6271 2.52502
-575 2 10.2783 14.0261 7.58336 17.6612 20.778 -3.294
-576 2 11.8174 14.0391 7.44317 -4.14385 7.222 1.39489
-577 1 17.5379 8.55913 2.08836 4.35413 -11.6997 -13.5411
-578 2 16.664 8.39738 2.48219 7.20941 -2.48593 -6.20174
-579 2 17.6519 7.91106 1.34391 -7.20398 14.5397 25.454
-580 1 12.3635 7.91649 1.96817 14.6342 -23.934 -0.413214
-581 2 11.8532 8.69875 2.12901 -10.659 13.0689 -1.52352
-582 2 11.9409 7.3888 1.27378 0.548374 7.65925 3.61612
-583 1 11.9419 14.6308 10.3966 13.4402 32.5881 48.4479
-584 2 12.2905 14.0069 9.8182 12.9115 -34.2012 -37.3181
-585 2 11.0351 14.785 10.1903 -23.9611 0.860738 -9.13817
-586 1 6.84298 6.98317 15.5594 -28.1276 -29.1686 -18.0428
-587 2 7.705 6.91496 15.176 20.6419 5.27277 -3.3528
-588 2 6.85291 7.68491 16.1747 6.25697 23.8787 22.837
-589 1 8.01998 4.63032 13.4448 -35.0292 -26.7707 -36.5428
-590 2 7.42844 4.80515 12.6548 14.5268 -5.56395 32.2217
-591 2 8.43798 5.44118 13.6312 16.8653 30.885 3.99265
-592 1 13.3984 12.173 14.3104 -3.57217 10.7678 8.64565
-593 2 13.233 11.2355 14.1881 -1.19303 -4.98427 -3.70246
-594 2 13.8945 12.4998 13.5522 0.86121 -3.67781 -4.0367
-595 1 14.7231 9.47939 7.26845 -4.38272 9.59825 17.375
-596 2 15.5232 10.0108 7.49545 -18.3981 -9.5314 -3.88615
-597 2 14.0057 9.68134 7.91225 20.1628 1.06432 -13.939
-598 1 12.7179 16.9622 3.14627 23.4566 -37.2939 -10.6207
-599 2 12.9355 17.1415 4.04114 9.03221 7.6908 26.6047
-600 2 12.0213 17.5358 2.94483 -34.3001 33.1559 -14.5415
-601 1 1.10947 7.12267 17.419 -6.10821 -8.12856 16.9857
-602 2 0.178422 7.136 17.6887 4.23762 -2.5375 0.360706
-603 2 1.14096 7.54201 16.5672 -1.29203 8.00191 -14.7545
-604 1 12.8573 5.07319 15.6916 -26.4132 -0.426227 -0.347566
-605 2 13.5067 4.42508 15.4662 18.5417 -18.6841 0.103563
-606 2 13.3354 5.89586 15.6754 6.08426 15.3432 1.29959
-607 1 2.44451 3.37888 5.09109 -12.3042 -30.7639 -30.2825
-608 2 1.89914 3.20439 5.84354 -15.8924 -6.60657 16.2411
-609 2 2.9157 4.14854 5.30475 25.2943 38.046 11.4255
-610 1 8.30318 11.1757 13.537 -17.7368 31.3122 -83.5918
-611 2 8.23756 10.9827 14.4193 9.23305 -26.2584 72.471
-612 2 8.98641 10.7011 13.0548 11.9243 -7.18625 13.6047
-613 1 12.9121 1.44799 13.2982 3.17544 -30.959 19.595
-614 2 13.5829 1.31511 12.6431 13.7174 -5.57278 -14.8203
-615 2 12.5671 2.27513 13.0597 -18.9903 37.7092 -4.23536
-616 1 6.45025 13.6395 2.14169 21.7214 -12.6454 -10.4453
-617 2 5.88722 14.0323 2.78408 -20.3944 14.637 16.9787
-618 2 7.03563 13.0797 2.67163 0.317992 1.20831 -5.89746
-619 1 15.9341 6.54969 12.734 7.51439 18.2634 -8.82177
-620 2 16.366 7.12442 12.0552 -8.93517 -14.9663 18.1444
-621 2 16.3202 6.79095 13.5987 -1.79943 -6.04596 -11.4359
-622 1 16.8134 0.715269 9.59469 1.51011 24.5111 -1.75686
-623 2 16.9773 18.4324 9.6759 -2.99022 -25.9416 6.21625
-624 2 16.4855 0.841275 8.69831 -5.26956 1.43879 -3.58435
-625 1 6.14183 11.6821 8.34851 2.12045 33.7206 2.80541
-626 2 5.25373 11.5769 8.68031 -11.2997 -2.21294 6.8592
-627 2 6.41363 10.8186 8.10997 12.8023 -29.2169 -10.6172
-628 1 2.82878 8.69633 0.366162 65.7357 7.98524 25.914
-629 2 2.25196 8.1872 18.4995 -43.1364 -19.0897 -25.1642
-630 2 2.39827 9.3921 0.850531 -20.8372 5.7472 0.329713
-631 1 10.1125 10.4546 6.55694 -3.88563 -4.31924 12.8938
-632 2 10.5628 9.81084 7.11921 -1.26662 -0.776779 -0.718706
-633 2 10.7076 10.6109 5.83303 6.58413 -0.38446 -16.1853
-634 1 6.75197 15.7318 6.59922 10.1749 2.21511 -7.15796
-635 2 7.21229 16.0038 7.38721 0.121014 2.00215 12.9298
-636 2 7.17446 16.2736 5.9175 -9.12202 -3.23328 -2.5626
-637 1 6.44006 13.071 5.66115 9.01876 9.03356 -0.68679
-638 2 6.7952 13.9213 5.9766 -6.67057 -7.15315 -1.80184
-639 2 6.02558 12.6573 6.41982 -1.29087 -3.79345 3.79648
-640 1 16.7894 12.5351 9.7661 -6.01106 14.3853 23.3751
-641 2 16.9466 11.9627 9.02496 7.22561 -5.83165 -16.8213
-642 2 17.1452 13.4178 9.59292 -0.312151 -9.66884 -5.48162
-643 1 6.11103 2.94777 2.80745 -0.0522908 21.1759 -16.381
-644 2 6.20729 3.87808 2.49328 4.01665 -19.1858 15.5438
-645 2 5.82625 2.47942 2.01203 -2.73031 -5.31149 4.59086
-646 1 10.8562 3.22295 3.2592 5.83487 -6.01133 1.10343
-647 2 10.3184 3.99141 3.45824 -8.06424 0.347936 -1.44444
-648 2 10.5285 2.8344 2.43843 -2.26863 2.18612 2.83427
-ITEM: TIMESTEP
-50
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.76267 6.9614 17.9655 18.039 1.32171 0.971735
-2 2 7.88851 7.04905 18.3237 -17.7355 -1.2272 4.07533
-3 2 8.77103 6.18416 17.4071 -1.73171 -4.43635 -4.46665
-4 1 18.7148 8.30367 6.79977 -11.0979 19.7573 -45.8218
-5 2 0.340011 8.13606 5.84126 -7.49685 -0.624375 38.3142
-6 2 0.514278 7.70743 7.38333 14.5888 -19.2797 9.57425
-7 1 8.47639 18.6969 6.83361 -13.2294 -1.25401 8.78355
-8 2 9.37315 0.218195 6.58559 19.0885 2.32763 -3.91705
-9 2 7.98208 0.748711 6.39478 -2.33131 3.58411 -1.86541
-10 1 6.52812 1.78346 11.693 -34.4751 -1.18092 9.20038
-11 2 5.67737 2.21709 12.0036 34.6116 -15.9045 -8.19534
-12 2 6.27488 0.856486 11.479 2.31906 19.7771 3.09659
-13 1 7.04596 5.66579 2.40189 46.2065 -42.3734 -14.42
-14 2 6.39782 6.00892 2.95716 -37.9245 28.3982 32.5204
-15 2 6.93615 6.04049 1.54428 -8.317 15.9019 -18.5798
-16 1 16.2302 10.236 16.0835 20.9593 -16.5275 2.4245
-17 2 17.1756 10.4542 16.2372 -23.2351 0.455296 -7.02457
-18 2 15.6872 10.9657 16.3738 0.757377 12.3052 3.78761
-19 1 10.6519 14.9414 2.32488 9.23959 14.6152 1.78567
-20 2 10.6414 14.4628 3.16471 0.797937 2.29677 -5.70575
-21 2 11.1604 15.7599 2.50148 -7.89724 -14.8548 -1.26363
-22 1 17.1653 8.24769 10.628 -7.00673 -3.15457 9.83212
-23 2 16.8168 8.85992 11.2947 -1.87186 0.196375 -6.64951
-24 2 17.9222 8.68524 10.2369 7.99899 3.60318 -1.68622
-25 1 14.7266 15.9157 16.4191 -13.8739 15.1565 -8.48964
-26 2 13.7936 16.2384 16.3951 24.1732 -8.40377 0.758561
-27 2 14.8582 15.5746 17.3097 -4.06225 -5.68183 -0.795501
-28 1 12.1165 13.3951 0.497647 12.4663 -12.7582 1.83308
-29 2 11.9617 13.3954 18.1814 -7.51799 5.11576 7.21512
-30 2 11.4424 13.8646 1.00511 -0.599491 5.86198 -7.65109
-31 1 9.3022 5.46358 3.98483 37.3 9.28522 -25.3544
-32 2 8.76176 5.25183 4.70521 -26.4917 -13.7331 37.3539
-33 2 8.69012 5.59126 3.27137 -14.2398 -0.31671 -15.324
-34 1 1.75646 4.13824 11.6126 7.13571 -34.631 6.10286
-35 2 1.57168 5.01735 11.8974 -3.49495 27.0073 7.26754
-36 2 2.15491 3.66767 12.3745 -6.50879 7.63382 -13.9832
-37 1 2.03017 6.80422 8.30837 9.29028 16.8447 12.8872
-38 2 2.52076 7.32809 8.97976 -10.1379 -7.93343 -11.4013
-39 2 1.79129 5.98703 8.76166 3.66627 -1.3648 -7.3534
-40 1 5.38278 4.45139 7.96045 1.48715 2.78745 -0.615366
-41 2 5.47525 3.53905 7.69237 2.73507 -15.0654 6.73754
-42 2 4.91072 4.84535 7.233 -11.388 9.54401 -10.9371
-43 1 3.30811 2.94776 17.4802 13.944 -42.282 -21.1312
-44 2 3.9986 3.21817 16.868 2.68053 3.29728 -0.298822
-45 2 3.01647 3.72731 17.8911 -19.397 34.8415 21.3069
-46 1 7.43048 5.35311 6.10326 -4.25319 -13.0158 -27.7806
-47 2 8.09022 5.89476 6.48364 23.034 26.3027 15.5228
-48 2 6.99872 4.97144 6.84559 -15.3695 -14.0963 19.964
-49 1 9.79676 7.01231 12.0156 -14.7328 3.59156 -15.7655
-50 2 10.3705 6.43202 11.4882 -9.23999 6.31012 5.56299
-51 2 9.04301 7.2927 11.4294 23.3546 -9.34629 13.9639
-52 1 14.0089 3.6286 8.06931 13.5755 5.11429 34.4728
-53 2 14.0074 4.36435 7.46412 -2.30693 7.62473 -7.33974
-54 2 14.3705 4.00595 8.91563 -10.4749 -13.1534 -24.8623
-55 1 4.55657 17.1558 3.95973 -9.28017 -24.3455 25.7085
-56 2 5.47914 17.3407 4.055 21.0307 11.7367 -4.03215
-57 2 4.1348 17.6911 3.31263 -3.95253 16.2794 -25.0192
-58 1 16.4751 16.614 10.2504 -32.3258 -7.85569 21.4695
-59 2 15.6275 16.6356 10.7813 29.977 2.99208 -16.9651
-60 2 16.2718 15.9944 9.53771 -1.01186 4.78751 -1.5712
-61 1 1.9619 4.81867 0.319959 -10.9755 -9.70287 -18.0846
-62 2 2.61752 5.08919 0.942567 15.1261 9.15008 18.4356
-63 2 1.74644 5.61951 -0.161427 -5.07436 5.04444 -4.19633
-64 1 11.5961 13.2841 16.3358 -4.45358 14.5896 10.2849
-65 2 11.0454 12.5131 16.3954 -10.7816 -16.1685 4.94665
-66 2 12.1536 13.1064 15.5876 11.3576 1.56581 -12.6168
-67 1 10.1325 11.0245 16.8746 -17.0839 37.329 0.881875
-68 2 10.5383 10.188 16.8005 14.1256 -36.2582 -1.95739
-69 2 9.19072 10.9065 16.7053 -0.138929 -3.60954 1.11764
-70 1 11.7656 17.449 13.475 -8.50487 25.248 2.18402
-71 2 12.3632 17.1066 12.8073 4.24528 -3.45864 -2.0733
-72 2 11.8231 18.4283 13.4081 4.57434 -16.4673 0.201387
-73 1 6.41878 9.35136 12.2283 -7.50229 14.2202 21.4939
-74 2 6.8057 8.89086 11.4896 12.6266 0.651555 -6.79619
-75 2 7.09031 9.88696 12.7035 -9.91308 -10.3657 -12.0835
-76 1 16.2619 12.8358 2.69678 7.42582 31.4023 -4.83963
-77 2 17.0939 13.3284 2.51069 -14.3032 -16.3414 4.28546
-78 2 15.5824 13.5473 2.68145 7.19887 -17.4175 4.43499
-79 1 0.698809 12.6212 5.89369 35.48 3.16674 13.5988
-80 2 0.938081 12.5288 4.97754 4.92149 -4.10163 -12.4931
-81 2 18.4194 12.7439 5.90006 -39.8609 3.63618 -4.1467
-82 1 5.237 16.4363 18.426 1.65878 -0.316472 9.22308
-83 2 5.81108 15.7548 18.0954 4.21498 -13.4949 -13.2329
-84 2 5.56972 16.5656 0.670239 -4.67124 7.34541 5.05152
-85 1 0.592121 7.69947 4.15467 -58.6061 -26.6762 36.9237
-86 2 18.6393 8.0928 3.5307 -12.7545 6.31849 -14.8448
-87 2 1.4218 7.85573 3.82511 72.6481 19.3185 -25.9209
-88 1 3.11983 8.96532 6.48794 54.6199 12.7003 -22.2767
-89 2 3.76913 8.45297 6.98254 -4.7725 1.8296 2.92636
-90 2 2.27977 8.75705 6.803 -46.0396 -12.4219 19.8369
-91 1 7.29807 10.3702 16.2638 20.6686 -0.114663 -24.6428
-92 2 6.66655 10.506 15.5642 -5.16108 2.7891 -5.34334
-93 2 6.78521 10.2638 17.0451 -10.3715 -1.64006 24.8745
-94 1 11.1174 0.987619 5.00277 -7.18116 3.53088 7.25248
-95 2 11.0089 1.86145 4.60844 7.25629 1.31859 -0.585836
-96 2 10.7387 0.391071 4.35918 -2.65397 -7.99376 -8.61355
-97 1 4.35641 2.82374 13.2083 -1.43301 42.1246 -29.6721
-98 2 4.74578 3.12447 14.0221 1.91906 -0.955597 13.0676
-99 2 4.17771 1.91012 13.264 -5.21231 -41.1093 14.0839
-100 1 8.41102 10.1748 1.81577 -7.29686 12.4487 -22.3398
-101 2 8.22152 10.8552 2.46036 0.4991 6.95458 5.373
-102 2 8.69583 9.43786 2.3232 10.7851 -24.1065 14.6426
-103 1 10.4306 1.70557 15.5491 18.4702 5.47966 -9.86629
-104 2 11.3921 1.67519 15.3716 -14.7227 -5.4908 8.94093
-105 2 10.0695 2.09393 14.7416 -3.28742 -2.92827 -1.64813
-106 1 2.67775 12.9037 7.82287 3.09642 7.69249 12.8714
-107 2 3.27779 13.5956 7.51776 -0.922255 -1.64886 -5.76029
-108 2 2.01429 12.7843 7.13996 -0.0248334 -2.64481 -5.98892
-109 1 3.74038 11.6511 5.07858 19.3958 17.4162 2.05128
-110 2 3.60589 10.7736 5.39333 -4.06789 -18.6575 13.0804
-111 2 3.07486 11.8033 4.42286 -17.2397 4.77378 -8.56343
-112 1 6.72135 14.4316 16.9296 11.8603 14.2358 -0.0778856
-113 2 7.64698 14.6853 17.0511 -5.38436 -3.23295 2.03342
-114 2 6.43726 14.8986 16.1349 -2.65892 -7.20284 -3.09426
-115 1 14.1884 14.544 3.35185 -21.8252 -0.368401 10.0779
-116 2 13.5247 15.1958 3.05461 14.5314 -4.887 4.26149
-117 2 13.7567 14.0734 4.09815 10.0173 4.52685 -16.1607
-118 1 8.41325 18.11 16.0503 -13.4237 14.7481 -2.40694
-119 2 9.01353 17.4146 16.1754 14.4883 -45.0972 12.851
-120 2 9.02228 0.139466 15.7926 3.66197 31.0187 -5.55304
-121 1 4.74026 1.68368 4.91774 -8.81747 -38.2992 48.653
-122 2 3.89365 2.07173 5.09257 -16.8489 9.86366 -0.181142
-123 2 5.05165 2.08173 4.1548 23.8621 30.7653 -48.3713
-124 1 15.012 12.6397 16.4637 21.182 -20.8114 -27.7575
-125 2 14.6363 13.1316 17.1743 -19.1608 12.2632 11.0748
-126 2 14.4002 12.4571 15.7145 4.23163 12.8017 20.733
-127 1 15.7141 18.464 16.8736 -48.8091 1.63943 -48.6642
-128 2 16.4537 18.5656 17.3974 52.451 1.55627 42.8989
-129 2 15.6088 17.527 16.6934 -4.99653 -8.13868 6.26406
-130 1 1.24245 1.19714 16.5568 -3.35795 -9.15112 -9.15157
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-ITEM: TIMESTEP
-60
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.78901 6.89398 17.9776 -3.5234 1.93788 3.89787
-2 2 7.91305 7.05712 18.3419 -1.4277 0.241332 2.63834
-3 2 8.67661 6.15674 17.3832 1.3639 -6.15529 -7.04239
-4 1 18.7561 8.31771 6.77309 10.5748 -7.50476 -33.4266
-5 2 0.457617 7.9886 5.89382 -17.7288 16.9324 23.762
-6 2 0.568724 7.76979 7.40723 1.86737 -7.24646 12.6232
-7 1 8.51532 18.7703 6.84705 0.662358 -5.68449 9.56329
-8 2 9.4329 0.211311 6.58737 4.53489 1.21926 -2.36791
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-538 1 3.21 8.56161 3.75492 -0.42537 -8.47878 -37.7314
-539 2 3.66747 9.30861 3.32521 -2.76458 -7.90594 7.43156
-540 2 3.22415 8.6869 4.6856 3.07128 8.62247 25.8231
-541 1 5.62342 7.20688 8.60781 8.60088 8.53717 -11.0276
-542 2 5.53536 6.26871 8.41561 -2.891 -1.4677 7.62716
-543 2 4.92494 7.48858 9.21156 2.86443 -6.54236 0.635755
-544 1 14.9008 1.47426 1.89198 -2.54888 27.9205 4.61998
-545 2 14.5535 2.29499 2.28075 -2.57285 -15.9361 9.92214
-546 2 15.4844 1.8547 1.23467 3.18874 -15.0862 -12.382
-547 1 8.48736 15.1158 0.783841 -1.15568 2.93173 4.22404
-548 2 9.1238 15.1934 1.5071 4.62293 -5.62872 -5.40551
-549 2 7.79285 14.5509 1.14844 -2.73481 2.50701 -2.31707
-550 1 15.539 1.37952 7.19688 19.4515 3.6409 9.83231
-551 2 14.9389 0.78101 6.7773 -13.8468 -10.3512 -10.8641
-552 2 15.0003 2.07296 7.57775 -6.55979 11.3773 -1.03994
-553 1 5.01034 12.9912 18.4705 -11.9235 -4.12885 0.570622
-554 2 5.4698 12.9987 0.669061 0.312037 0.832023 7.43214
-555 2 5.59011 13.4721 17.8825 4.88062 -0.262691 -5.03625
-556 1 15.3764 8.57785 18.0866 -6.62354 -11.676 10.0569
-557 2 15.6805 9.14973 17.3909 9.52323 10.3388 -11.2321
-558 2 15.2475 9.1488 0.206008 -1.03261 3.33477 1.75561
-559 1 12.066 3.08414 18.3349 -10.3405 10.2428 -1.58162
-560 2 12.3601 2.47993 0.38654 4.70786 -1.39849 -7.75748
-561 2 12.2507 2.72995 17.4495 4.61736 -8.1861 15.8047
-562 1 13.1968 12.6883 5.15757 -0.336282 2.96846 2.60586
-563 2 13.7743 11.9999 4.79412 -5.71366 -0.326721 6.52296
-564 2 13.1697 12.5812 6.12031 6.45904 1.498 -4.43193
-565 1 6.0986 7.21596 0.138974 -12.0498 11.3036 0.237585
-566 2 5.91833 8.16028 -0.0709607 9.65884 -21.2748 10.0237
-567 2 5.34258 6.95155 0.690129 5.85049 -3.44248 -7.26534
-568 1 17.7044 15.8891 14.9714 -7.43083 8.66678 -26.2685
-569 2 16.7907 16.1885 14.8618 6.06094 -1.91119 12.6189
-570 2 17.95 15.7638 14.036 5.46338 -3.82161 12.7361
-571 1 13.1509 0.939295 16.6327 -8.19033 8.72571 -1.54201
-572 2 14.0859 0.833936 16.7968 10.9207 -0.957234 5.29932
-573 2 12.8431 0.0418051 16.5014 -5.83506 -5.32332 -1.35137
-574 1 10.9522 14.5534 7.35938 -9.11436 -19.3925 22.6665
-575 2 10.1531 14.2304 7.85485 20.6615 9.00594 -18.4516
-576 2 11.6365 13.8859 7.56325 -5.91964 10.2955 -7.71128
-577 1 17.5919 8.49388 2.10024 -0.0322199 -9.95032 2.76416
-578 2 16.7206 8.43914 2.53345 10.0393 -1.69965 -6.58888
-579 2 17.6862 7.68098 1.5623 -5.40062 15.1321 4.16518
-580 1 12.403 7.83298 1.98454 10.1699 2.43182 8.97059
-581 2 11.823 8.58837 2.10452 -0.914469 2.41145 -5.63632
-582 2 12.0432 7.27751 1.28772 -5.41827 0.0907324 -1.12401
-583 1 12.0169 14.6214 10.4613 22.6496 -4.80377 11.9203
-584 2 12.2953 14.2566 9.62296 -0.627137 -3.48742 -6.53871
-585 2 11.0904 14.7922 10.4232 -26.4922 1.86569 -7.97999
-586 1 6.79945 6.92747 15.5042 -19.94 -13.6896 0.562857
-587 2 7.71181 6.85747 15.2524 19.187 5.43316 -2.40109
-588 2 6.75196 7.52139 16.2502 2.78602 4.81827 4.32857
-589 1 8.02489 4.54706 13.3799 -9.17747 17.7449 0.879178
-590 2 7.13549 4.71954 13.0119 14.9133 -0.721221 -4.30494
-591 2 8.45659 5.41872 13.4818 -10.582 -17.269 -1.29002
-592 1 13.3893 12.1928 14.3557 -6.07818 9.44403 7.21842
-593 2 12.9754 11.3343 14.2402 3.84433 -8.34325 -3.30791
-594 2 13.789 12.4346 13.5154 0.839467 -1.50598 -4.68274
-595 1 14.6037 9.51924 7.26293 11.3016 8.32374 8.02904
-596 2 15.4883 9.92697 7.3747 -13.533 -2.89904 3.77438
-597 2 14.03 9.85877 7.96896 6.22863 -2.20078 -8.30261
-598 1 12.724 16.8794 3.24165 4.36843 -29.0517 -11.6906
-599 2 12.9143 17.2056 4.10583 4.58985 8.72699 22.0136
-600 2 12.2764 17.5776 2.79705 -13.1015 20.2627 -13.4405
-601 1 1.027 7.08618 17.3856 17.8688 -9.35062 9.83545
-602 2 0.150845 7.20834 17.7372 -11.0357 -5.72224 6.2597
-603 2 1.04228 7.56687 16.5674 -0.430665 10.2682 -15.3686
-604 1 12.9047 4.96423 15.6783 -31.9319 9.90183 -0.420667
-605 2 13.6101 4.38571 15.8945 27.3027 -16.194 0.870052
-606 2 13.2534 5.85423 15.7473 6.89498 8.57473 1.28829
-607 1 2.36359 3.37095 5.13131 13.5367 -21.0772 -51.8355
-608 2 1.78827 3.18983 5.83511 -26.0337 -9.2034 36.1161
-609 2 2.76982 4.19309 5.31063 16.9607 33.0577 11.3338
-610 1 8.25673 11.0457 13.6214 -29.0742 18.4766 -42.051
-611 2 8.3505 10.9269 14.5387 12.3752 -9.07103 37.7912
-612 2 9.04494 10.7715 13.1556 11.3248 -9.59576 5.23465
-613 1 12.933 1.51857 13.2538 -7.42773 -10.5209 16.1392
-614 2 13.555 1.47666 12.536 9.8649 3.44918 -12.9241
-615 2 12.6435 2.43109 13.2999 -2.22529 4.34734 -4.74481
-616 1 6.5593 13.6321 2.14465 -6.91915 6.53865 -12.6846
-617 2 5.89828 13.9136 2.78341 -2.94652 3.12599 2.20918
-618 2 7.14809 13.061 2.63026 6.2374 -5.23981 3.14213
-619 1 15.8933 6.50668 12.6624 16.2584 4.45316 -6.00807
-620 2 16.3963 7.03445 12.007 -8.38894 -8.88658 12.5353
-621 2 16.4415 6.50555 13.4748 -12.028 3.27562 -10.9527
-622 1 16.7983 0.717045 9.56947 3.68169 11.9749 4.12436
-623 2 16.6133 18.4601 9.81273 2.15246 -18.3954 6.85595
-624 2 16.3759 0.833391 8.71872 -3.66349 3.7587 -11.8412
-625 1 6.14397 11.6556 8.30338 8.0817 56.4015 -2.32443
-626 2 5.40727 11.3941 8.82366 -25.1595 -10.6153 12.4164
-627 2 6.54205 10.8782 7.99323 17.2725 -41.4748 -11.5815
-628 1 2.81032 8.69956 0.356218 24.742 -6.25 8.21391
-629 2 2.27105 8.19016 18.4013 -14.5977 -1.17978 -6.66412
-630 2 2.29881 9.42159 0.72289 -11.078 1.63045 0.198871
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-632 2 10.5227 9.70923 7.07758 4.69601 -3.0134 2.20114
-633 2 10.434 10.3774 5.69507 4.10481 0.747976 -4.90006
-634 1 6.80466 15.7541 6.67201 6.06476 3.31695 -2.74514
-635 2 7.12474 16.199 7.46137 -2.48244 -3.95514 6.52968
-636 2 7.21004 16.2686 5.96286 -5.79252 -2.21211 -4.39766
-637 1 6.45958 12.986 5.74076 6.97467 7.4921 0.177054
-638 2 6.67553 13.8767 6.05203 0.11849 -2.56514 -0.0944634
-639 2 6.15828 12.5051 6.51647 -3.32664 -1.56183 1.61673
-640 1 16.774 12.5213 9.71798 -12.6143 2.89661 19.2402
-641 2 17.0082 11.8947 9.03708 5.67192 -3.35034 -8.73073
-642 2 17.3962 13.2453 9.69208 4.02202 2.48097 -6.52464
-643 1 6.17384 2.92225 2.79448 3.9775 16.0199 -22.3947
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-645 2 5.69703 2.59738 2.01124 2.48224 -4.95439 10.1002
-646 1 10.7977 3.13994 3.23713 3.9771 -4.26255 2.57443
-647 2 10.0782 3.73781 3.45741 -0.0760182 2.97522 -1.01161
-648 2 10.5069 2.61778 2.47973 -3.48459 4.35709 1.40724
-ITEM: TIMESTEP
-70
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80152 6.81783 17.9876 -13.1435 8.65537 6.0931
-2 2 7.93927 7.0215 18.3978 9.39494 -6.73756 -6.11522
-3 2 8.64173 6.15327 17.319 -1.79792 -4.8767 -3.2487
-4 1 0.159104 8.33212 6.75565 -1.75886 1.86255 -0.283403
-5 2 0.400553 7.98898 5.87058 -1.56937 3.6046 13.6337
-6 2 0.532733 7.75931 7.44677 0.588181 -1.3305 -10.9259
-7 1 8.56014 0.2064 6.86713 15.1827 -2.1442 1.30375
-8 2 9.48839 0.201881 6.58247 -8.47619 -0.963055 4.35965
-9 2 8.1657 0.891093 6.32874 -5.18544 5.82437 -2.7504
-10 1 6.48158 1.74839 11.7303 -5.73112 -6.99234 -4.49671
-11 2 5.77966 2.25139 12.1582 1.03612 1.63173 -0.79005
-12 2 6.04661 0.9684 11.3341 5.10627 10.6526 7.94811
-13 1 6.96595 5.58057 2.38836 1.68885 13.6464 8.05547
-14 2 6.50498 5.94206 3.17078 2.94101 -7.34901 -12.8293
-15 2 6.93975 6.29059 1.72807 -1.07971 -9.74986 0.444847
-16 1 16.2371 10.2379 16.1019 -30.9876 -7.62323 7.88585
-17 2 17.0175 10.5802 15.7054 20.7335 11.057 -7.58035
-18 2 15.6477 10.9912 16.2983 15.508 -10.4523 -2.02188
-19 1 10.7008 14.9379 2.28795 4.31472 -8.51672 3.50984
-20 2 10.6635 14.2367 2.95607 -1.08681 7.31624 0.965
-21 2 11.2207 15.6296 2.69467 3.48557 9.19098 3.66151
-22 1 17.1795 8.23023 10.7992 8.53416 -1.59534 -8.67541
-23 2 16.5643 8.83199 11.2261 -1.39923 4.26423 7.56567
-24 2 17.9421 8.77596 10.5426 -4.34729 -3.75626 -0.741474
-25 1 14.6688 15.978 16.4285 2.33326 -11.9168 -2.20454
-26 2 13.7825 16.2968 16.2522 -6.84331 1.16869 1.85073
-27 2 14.5784 15.3806 17.1932 6.40998 12.5602 -6.81985
-28 1 12.1084 13.347 0.550082 18.7888 -12.4001 5.31554
-29 2 11.808 13.4241 18.2861 -6.00468 7.05887 -5.4437
-30 2 11.724 14.0175 1.12482 -9.88619 2.03399 -6.75529
-31 1 9.30709 5.48775 3.90966 3.41698 -5.29876 17.2174
-32 2 8.77877 5.25688 4.68667 5.61339 2.83044 3.00189
-33 2 8.64592 5.55872 3.2299 -8.10772 2.16644 -16.0449
-34 1 1.64595 4.02425 11.592 -10.9656 22.1289 -13.9701
-35 2 1.60629 4.97108 11.8395 -0.824037 -11.4025 -3.90562
-36 2 2.20491 3.59841 12.2231 10.5337 -11.1868 16.6964
-37 1 2.06621 6.87149 8.22737 1.24172 3.77126 1.52806
-38 2 2.50304 7.30143 8.97949 -2.75541 -3.2118 -2.64013
-39 2 1.97282 5.93715 8.45613 -0.171499 4.52155 4.26063
-40 1 5.3374 4.4954 7.902 -9.99384 -2.48662 -4.40208
-41 2 5.3873 3.53885 7.92862 5.32096 -10.0353 0.506932
-42 2 4.78906 4.68538 7.13029 -0.632429 8.18831 0.496784
-43 1 3.33945 2.92164 17.4119 -9.04777 -8.0172 12.2496
-44 2 4.01569 3.37904 16.9228 10.8208 5.2633 -7.4392
-45 2 2.90871 3.59334 17.9575 0.609467 0.189965 -2.29637
-46 1 7.45919 5.40741 6.16401 6.01334 0.147035 -1.33637
-47 2 7.84933 5.9815 6.83711 3.51741 -4.84398 -5.3698
-48 2 7.00259 4.70355 6.63733 -2.11297 5.93299 1.70682
-49 1 9.81228 7.01862 12.0561 -1.06857 0.870105 -3.24483
-50 2 10.2542 6.3375 11.5392 -2.78202 1.90065 -0.0845581
-51 2 9.1292 7.39963 11.4807 2.35361 -4.5728 1.86322
-52 1 13.9947 3.68643 8.08173 -5.65395 18.5094 -17.1015
-53 2 13.7843 4.54079 7.64233 1.50666 -18.9 8.64197
-54 2 14.1479 3.8993 9.00085 4.5059 2.7709 6.99075
-55 1 4.5073 17.1442 3.93435 4.48768 -12.0008 8.39889
-56 2 5.39081 17.5321 3.92633 -2.26089 2.72179 -5.35255
-57 2 4.01543 17.3459 3.13072 5.98217 13.0117 -0.399635
-58 1 16.4079 16.585 10.4121 -12.3499 -1.91652 -12.9082
-59 2 15.5551 16.5364 10.8674 2.44262 -0.34105 -1.56006
-60 2 16.2254 16.2298 9.51738 1.66683 0.349555 15.5208
-61 1 1.97926 4.78245 0.194184 -7.72676 6.8376 3.32149
-62 2 2.28164 5.2243 0.992573 8.53964 -6.59001 3.21257
-63 2 1.76914 5.52567 18.27 -2.63275 2.53007 -9.16672
-64 1 11.4134 13.2491 16.3873 0.68902 5.27402 2.7566
-65 2 10.9787 12.3908 16.4988 0.445492 6.36744 -3.52589
-66 2 11.9797 13.161 15.6117 0.593117 -3.37138 0.847423
-67 1 10.1151 10.9818 16.8138 12.4788 0.931853 3.10073
-68 2 10.558 10.1255 16.7937 -4.12284 -0.882862 -0.541555
-69 2 9.18349 10.8105 16.7424 -13.6774 -3.43657 -1.9902
-70 1 11.7994 17.4667 13.4795 12.7765 -4.5476 -2.07039
-71 2 12.3346 16.8373 12.9682 -4.67996 5.77396 2.18605
-72 2 12.2169 18.3179 13.2967 -7.11407 5.85224 3.16387
-73 1 6.41771 9.40938 12.2612 -1.11473 -8.0868 -15.4525
-74 2 7.03744 9.07449 11.5759 -13.2083 9.2101 17.4474
-75 2 6.9295 9.8935 12.9066 11.874 3.71682 2.38348
-76 1 16.2958 12.8923 2.71536 -7.68956 9.05075 5.11912
-77 2 17.1057 13.405 2.60095 0.726983 -7.0699 -1.53932
-78 2 15.5966 13.5689 2.77432 5.93986 -8.84533 -0.161974
-79 1 0.748159 12.7086 5.88144 -10.9756 -4.32923 1.80334
-80 2 1.126 12.5118 5.01571 -4.75041 4.90571 -2.30818
-81 2 18.4243 12.6438 5.75836 11.281 1.67442 1.09101
-82 1 5.27578 16.4085 18.412 4.21131 -11.5608 4.53747
-83 2 5.56823 15.5611 18.0525 -2.79743 5.31701 -3.02359
-84 2 5.61546 16.4141 0.666595 -0.372752 7.00853 0.303479
-85 1 0.645783 7.7249 4.17395 -22.5174 -18.1833 12.2453
-86 2 0.0406635 8.03244 3.50183 -6.8254 3.26088 -7.40309
-87 2 1.47404 8.07846 3.91568 30.354 9.58108 -9.75695
-88 1 3.15689 8.99663 6.46784 -29.6014 22.5811 -11.1032
-89 2 3.73467 8.6187 7.10087 15.4493 -13.4368 20.8179
-90 2 2.24881 8.95158 6.82736 13.2955 -4.68481 -5.71698
-91 1 7.31562 10.4015 16.2316 3.59442 1.76188 5.73087
-92 2 6.55849 10.6763 15.7162 -1.33577 1.2968 -0.922241
-93 2 7.0153 10.388 17.1537 0.717273 -3.98644 -9.35278
-94 1 11.0545 0.930228 4.99952 5.57476 -3.06583 5.10436
-95 2 11.2493 1.80197 4.63341 -8.70362 -0.159614 -5.22362
-96 2 10.8601 0.352804 4.24475 -0.891787 5.80331 3.4075
-97 1 4.31226 2.88036 13.174 -5.147 13.5187 -3.07305
-98 2 4.38813 3.36721 14.0053 4.89736 -4.04185 -0.502489
-99 2 4.16611 1.96327 13.4122 -1.31506 -9.67947 3.52696
-100 1 8.44169 10.2311 1.79631 7.56357 -11.9838 -1.9735
-101 2 8.31668 10.8926 2.47474 -4.45102 7.488 6.50539
-102 2 8.68604 9.43265 2.286 -2.4935 0.872154 -3.30188
-103 1 10.3613 1.71229 15.5051 2.98347 -4.15867 -5.41234
-104 2 11.2858 1.47948 15.6006 4.17674 0.252173 3.54686
-105 2 10.224 1.77346 14.5485 -4.83776 4.02156 4.39256
-106 1 2.62824 12.9587 7.89058 0.896502 -11.3927 -2.22701
-107 2 3.24219 13.4607 7.34422 -0.123332 4.88452 0.659902
-108 2 1.95928 12.6032 7.2874 1.64097 5.4786 -0.796639
-109 1 3.80872 11.636 4.95037 -11.7682 3.18495 22.2339
-110 2 3.64598 10.9456 5.61445 0.836076 6.10931 -6.44063
-111 2 2.95096 11.8687 4.56439 8.15456 -6.07271 -3.548
-112 1 6.68955 14.4669 16.969 -3.81156 3.78561 -6.36768
-113 2 7.31157 15.1356 17.2607 6.01474 -1.04117 -0.64393
-114 2 6.3928 14.7335 16.0851 0.840242 -1.58899 4.15547
-115 1 14.2051 14.5083 3.2908 -7.03725 6.3674 -0.58292
-116 2 13.7783 15.3639 3.15563 1.95336 -1.87129 -0.261548
-117 2 13.7683 14.1355 4.06228 2.52608 -4.66484 0.961916
-118 1 8.56009 18.0702 16.0712 3.20396 -8.67406 4.91505
-119 2 9.14753 17.3445 16.2475 -6.34669 -24.466 3.58587
-120 2 9.1857 0.126611 16.1642 1.87484 33.3672 -8.78222
-121 1 4.70115 1.72624 4.89274 27.4793 -6.96303 -5.48355
-122 2 3.95894 2.26041 5.13304 -17.2548 11.1403 -0.356707
-123 2 5.27782 2.26423 4.3214 -9.62564 -3.87491 4.20048
-124 1 15.0192 12.5587 16.5123 21.7041 14.8698 31.7439
-125 2 14.5985 12.983 17.2917 0.468388 -8.58398 -21.4185
-126 2 14.4797 12.5149 15.7347 -25.1252 4.80555 -9.98379
-127 1 15.7034 18.4851 16.8595 11.2428 14.4774 5.40242
-128 2 16.3726 18.3616 17.5507 -1.30019 6.81093 -3.04699
-129 2 15.2229 17.666 16.8625 -3.30988 -17.6635 -4.60623
-130 1 1.33118 1.27529 16.6047 -9.4861 0.393225 2.74141
-131 2 2.17004 1.71925 16.7831 -4.45817 3.09534 0.768406
-132 2 0.687638 1.66877 17.2201 8.28198 -2.79213 -3.95818
-133 1 18.1871 4.40384 15.9188 -4.2246 -5.6904 -13.4727
-134 2 18.0103 3.84369 15.1415 2.73285 7.2293 11.0268
-135 2 0.486098 4.58175 15.924 0.765927 0.250404 0.0527718
-136 1 12.1931 17.0307 16.1573 -7.03075 -8.39993 15.6705
-137 2 11.4402 16.4961 16.4862 10.3932 12.5123 -4.95214
-138 2 12.1197 17.0939 15.2076 -10.1529 0.179256 -12.7611
-139 1 16.106 2.59107 18.2096 -1.1157 3.6739 1.58184
-140 2 15.8464 3.51014 18.3379 -6.23469 -2.00336 3.76026
-141 2 15.8431 2.36085 17.3192 0.233798 0.882779 -7.24243
-142 1 6.71273 13.8002 10.1277 -4.97427 -8.24119 9.58999
-143 2 6.56779 13.4217 11.0085 1.93353 6.26249 -2.22943
-144 2 6.54815 13.0587 9.53715 2.49444 0.869035 -6.59786
-145 1 10.1873 18.4315 2.70955 18.3562 4.9239 2.5593
-146 2 10.5434 0.318979 1.97838 -6.6136 -2.73616 6.22508
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-638 2 6.5811 13.8382 6.15183 4.24501 4.33378 1.70513
-639 2 6.11675 12.413 6.49523 0.159424 2.05888 1.44919
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-646 1 10.7636 3.09526 3.23748 -2.12809 -1.19847 1.63085
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-648 2 10.4122 2.60071 2.48751 -0.504171 1.44253 0.108713
-ITEM: TIMESTEP
-80
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.8014 6.74321 17.9894 -25.71 0.163943 4.88408
-2 2 7.93592 6.85831 18.4426 18.3019 -2.2716 -9.29
-3 2 8.62145 6.12739 17.2721 4.06901 -0.284928 0.869098
-4 1 0.193099 8.36013 6.75275 5.74913 -14.5769 25.1987
-5 2 0.349094 8.05034 5.86501 -0.249861 0.708817 -17.2091
-6 2 0.558161 7.64099 7.32168 -7.5605 18.9357 -7.69302
-7 1 8.61156 0.29086 6.89037 18.8351 -6.84677 1.91716
-8 2 9.54524 0.192133 6.6105 -17.2936 6.40231 3.46958
-9 2 8.24205 0.986486 6.33979 -0.485036 0.67975 -2.4356
-10 1 6.46061 1.74084 11.7563 18.0716 -9.05138 -10.6926
-11 2 5.90902 2.36746 12.1907 -18.8993 15.6687 11.8916
-12 2 5.86943 1.07894 11.3852 -0.461453 -6.159 1.34784
-13 1 6.94761 5.53992 2.37529 -6.07193 26.0011 19.9509
-14 2 6.56484 5.89454 3.23997 6.76459 -12.0871 -41.8379
-15 2 6.81469 6.2225 1.67437 0.333839 -16.9501 17.8189
-16 1 16.2464 10.2212 16.095 -30.9636 -1.96085 19.7441
-17 2 16.8891 10.4896 15.4774 30.9665 9.88757 -18.0257
-18 2 15.7638 11.031 16.3423 6.62567 -11.9253 -3.68232
-19 1 10.7594 14.9468 2.28506 -10.192 -15.3258 -5.27915
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-551 2 14.8047 0.91537 6.67859 11.4397 13.2212 12.6179
-552 2 15.1632 2.33261 7.23494 -7.42764 0.585266 4.6538
-553 1 4.96609 12.9239 18.4605 4.9692 1.49742 18.5571
-554 2 5.35493 12.9668 0.719228 -7.36506 -0.705061 -15.6984
-555 2 5.64055 13.3191 17.899 -0.422768 -0.432726 -0.922633
-556 1 15.3869 8.64959 18.0541 15.2167 5.00615 -15.1922
-557 2 15.9585 9.21901 17.4831 -18.3202 -12.4364 12.18
-558 2 15.1184 9.19177 0.153179 1.36579 6.92031 5.44875
-559 1 12.0051 3.11685 18.332 2.92261 2.37371 -0.430118
-560 2 12.2267 2.91556 0.611981 0.907964 -7.8545 -12.3252
-561 2 12.4512 2.48545 17.7302 -5.34745 5.71129 14.8863
-562 1 13.1901 12.7142 5.17454 1.37013 -5.58194 -4.10925
-563 2 13.4698 11.8626 4.7966 3.05379 7.74077 7.48289
-564 2 13.3871 12.6804 6.11832 -0.290674 -0.040691 0.190289
-565 1 6.14326 7.19304 0.194857 -1.9202 -41.4233 1.79985
-566 2 6.22321 8.10871 19.0299 -3.97355 27.3971 1.06104
-567 2 5.34431 6.86352 0.645447 4.46952 5.26437 -3.48858
-568 1 17.7307 15.8888 14.9367 -21.823 -0.594011 -1.7362
-569 2 16.7484 15.9241 14.9389 21.2696 3.13718 0.352088
-570 2 17.9521 15.7271 14.013 1.78287 0.501162 -2.11552
-571 1 13.1218 0.925759 16.6825 5.50042 -3.78674 2.95198
-572 2 14.072 0.793445 16.8378 -4.97223 1.91263 -2.37602
-573 2 12.7827 0.0340456 16.5234 -2.01103 3.41826 1.69274
-574 1 10.8951 14.5133 7.41586 13.7556 -0.655539 -10.0126
-575 2 10.113 14.0867 7.762 -7.55253 -2.39401 4.078
-576 2 11.587 13.8348 7.46973 -1.14 7.89944 2.21203
-577 1 17.6887 8.43188 2.14728 0.189858 20.0466 16.1607
-578 2 16.8137 8.45099 2.54699 -1.17102 1.13639 1.13697
-579 2 17.5844 7.88298 1.39033 0.906265 -19.3865 -19.2668
-580 1 12.4753 7.78007 2.02858 4.8513 20.3782 0.840615
-581 2 12.1866 8.68618 1.79587 0.511972 -15.0552 5.00442
-582 2 12.026 7.17575 1.43189 -2.95773 1.13832 -8.42618
-583 1 12.0482 14.5597 10.5042 0.0757192 -7.5571 -35.1431
-584 2 12.4064 14.4181 9.58152 -17.4466 3.18024 31.1693
-585 2 11.0871 14.7065 10.4137 10.382 -0.64313 -2.04102
-586 1 6.77399 6.81718 15.4895 -2.25325 13.5751 22.5023
-587 2 7.66157 7.15195 15.2455 -13.2429 -8.30723 6.82645
-588 2 6.46823 7.3192 16.2828 11.602 -10.345 -19.2772
-589 1 7.96932 4.46689 13.3146 44.2968 21.2749 25.8476
-590 2 7.30275 4.56825 12.6635 -24.5307 9.83264 -18.6775
-591 2 8.36434 5.36687 13.4905 -14.8867 -29.3495 -5.61281
-592 1 13.3256 12.2141 14.3822 1.63527 0.767161 7.05401
-593 2 13.3071 11.2456 14.3976 -5.0343 3.13323 -4.4607
-594 2 13.6638 12.4664 13.5147 0.299935 -1.6824 -0.371902
-595 1 14.5332 9.57639 7.29372 1.70864 -17.4355 -8.36329
-596 2 15.3543 10.0193 7.49698 9.6305 7.8311 1.84335
-597 2 13.8455 10.0241 7.76467 -11.6358 9.67674 12.3645
-598 1 12.6873 16.8129 3.32056 7.83014 22.6359 -6.17069
-599 2 12.905 17.3242 4.12577 -3.6908 -4.91509 -14.526
-600 2 12.6713 17.4548 2.56832 -2.22777 -11.4506 21.1383
-601 1 1.00404 7.03926 17.3541 -3.3312 4.1638 -9.33324
-602 2 0.198847 6.6977 17.7452 -7.86562 1.94891 9.68399
-603 2 0.682364 7.69734 16.7196 12.0745 -4.24482 -2.37704
-604 1 12.9524 4.87174 15.7195 8.90342 0.650689 -3.85785
-605 2 13.7851 4.36673 15.5939 -16.3603 12.0475 7.07164
-606 2 13.1756 5.81397 15.8059 7.81047 -7.07308 -0.568692
-607 1 2.31363 3.41121 5.09984 1.34414 -8.27729 12.6429
-608 2 1.77118 2.94066 5.78541 14.4044 18.7697 -14.1923
-609 2 2.78995 4.15649 5.52715 -11.381 -10.4766 -6.15296
-610 1 8.18617 10.9369 13.7076 0.678078 1.53711 40.2692
-611 2 8.26353 10.8511 14.7174 0.0908521 -0.97824 -49.4206
-612 2 8.97116 10.5326 13.3071 -0.268246 2.83437 5.42064
-613 1 12.9797 1.57395 13.2253 -11.1668 13.2146 -3.30054
-614 2 13.4836 1.606 12.3812 -13.0456 2.80048 17.4401
-615 2 12.3844 2.37352 13.292 24.5144 -24.3843 -9.90982
-616 1 6.623 13.6575 2.08401 -19.1133 11.282 9.3836
-617 2 5.9939 13.9784 2.7781 14.9337 -6.87798 -17.2483
-618 2 7.26745 13.1178 2.55198 -2.04458 -0.845032 2.89429
-619 1 15.8406 6.42424 12.5401 -13.2713 -11.8586 11.2716
-620 2 16.4194 6.98592 12.0445 9.49352 10.2235 -13.5209
-621 2 16.1454 6.51524 13.4484 4.14662 -0.822673 1.52229
-622 1 16.7707 0.701968 9.54479 -0.33564 -15.5889 9.3319
-623 2 16.6398 18.4357 9.88026 3.64558 8.61996 -2.27841
-624 2 16.2643 0.755347 8.72872 -0.899564 4.78829 -7.90839
-625 1 6.16924 11.6733 8.25771 14.6298 -10.0406 -3.26225
-626 2 5.33846 11.3866 8.66461 9.26092 -3.17897 1.03444
-627 2 6.69681 10.8652 8.03849 -20.9756 15.4878 5.14008
-628 1 2.79271 8.6573 0.35403 -23.76 -9.02274 -22.2632
-629 2 2.25448 8.23641 18.2541 16.977 17.0562 34.1458
-630 2 2.21462 9.29512 0.821612 5.57875 -9.71134 -10.0126
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-632 2 10.6792 9.71276 7.06962 0.244318 -4.43661 2.14915
-633 2 10.3272 10.2595 5.65755 0.987804 2.37269 11.054
-634 1 6.86896 15.7547 6.74185 -9.45188 0.350857 10.5778
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-636 2 6.86937 16.4078 6.03145 5.97827 -1.66506 -1.56051
-637 1 6.52554 12.9289 5.84178 -0.357514 -5.09084 -2.41361
-638 2 6.62829 13.798 6.2286 3.16894 9.75908 1.28602
-639 2 6.09212 12.3914 6.51525 3.69897 1.96572 0.733322
-640 1 16.7568 12.518 9.72465 -9.23185 -13.2632 0.47822
-641 2 16.902 11.7866 9.09243 0.130969 14.0381 8.74694
-642 2 17.3592 13.2171 9.48659 4.61146 3.47499 -3.98224
-643 1 6.24919 2.86496 2.77119 -11.0856 -12.869 -3.38869
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-645 2 5.68088 2.55654 2.04869 4.52067 -4.17334 4.94091
-646 1 10.7277 3.04594 3.24275 -5.68944 3.06595 0.875255
-647 2 10.1765 3.79746 3.50451 2.82785 -3.23936 -2.03517
-648 2 10.278 2.63972 2.48897 0.815959 0.513447 0.723514
-ITEM: TIMESTEP
-90
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.787 6.66827 17.9842 -16.1402 -3.16192 1.04025
-2 2 7.92621 6.66814 18.4555 15.1954 -0.455805 -12.5376
-3 2 8.71175 6.0436 17.2441 2.25338 3.19171 10.1252
-4 1 0.22099 8.38854 6.75163 1.7867 -5.58088 53.0968
-5 2 0.258391 8.22026 5.83332 5.30707 -13.3892 -38.1472
-6 2 0.61579 7.61263 7.23543 -10.6686 22.8516 -15.6901
-7 1 8.66795 0.370206 6.9239 18.6241 3.37743 -9.56875
-8 2 9.59619 0.315354 6.61478 -16.3273 1.21351 7.23111
-9 2 8.27983 1.03351 6.33448 -2.90229 -5.54848 4.92815
-10 1 6.43573 1.74596 11.7835 34.1799 -16.6044 -13.764
-11 2 5.93979 2.40996 12.1988 -27.1883 29.6469 18.8725
-12 2 5.80753 1.07598 11.5419 -8.40397 -16.9848 -5.34211
-13 1 6.95318 5.50156 2.37044 -56.4905 40.6357 15.9903
-14 2 6.31995 5.85318 3.09808 38.0444 -22.8427 -29.8317
-15 2 6.63738 6.03683 1.59693 20.7004 -19.4106 17.4304
-16 1 16.2563 10.1963 16.0713 -10.5934 -3.27458 3.94447
-17 2 16.9716 10.3961 15.4827 15.3322 4.9096 -4.70747
-18 2 15.8903 11.0434 16.3496 -2.84586 0.096923 -3.72852
-19 1 10.8156 14.9572 2.29652 -13.5477 -14.1276 -10.2117
-20 2 10.6343 14.4303 3.07787 2.79926 -3.05354 4.26547
-21 2 11.1766 15.7627 2.6355 11.3372 16.7492 6.7502
-22 1 17.2002 8.21443 10.9436 15.2126 5.40823 -8.20499
-23 2 16.6458 8.84622 11.4125 -4.33506 2.62691 -0.328418
-24 2 17.9515 8.74734 10.6145 -8.68143 -7.05886 2.54317
-25 1 14.6067 16.0259 16.3377 27.3765 -5.03456 2.51249
-26 2 13.6996 16.2768 16.4047 -22.3019 9.86517 -5.17321
-27 2 14.7963 15.6285 17.196 -1.96556 -8.36093 -2.03831
-28 1 12.1458 13.2907 0.563101 15.519 -14.4585 7.5186
-29 2 11.8598 13.3671 18.2945 -8.9445 7.51312 -6.12139
-30 2 11.6592 13.8773 1.15113 -3.3891 6.78651 -5.827
-31 1 9.32161 5.49231 3.86239 -40.7454 -0.097831 27.7
-32 2 8.82419 5.45502 4.73277 24.2157 -2.28744 -25.4595
-33 2 8.56838 5.45751 3.23664 18.1191 1.43276 -0.568008
-34 1 1.5546 3.92475 11.5547 -2.15894 45.2634 -4.40984
-35 2 1.55046 4.88574 11.8201 -3.55694 -26.3933 -6.97822
-36 2 1.92957 3.45678 12.2837 10.4321 -13.9157 16.7147
-37 1 2.10319 6.96614 8.15085 -9.44208 -8.37285 -17.308
-38 2 2.4095 7.43328 8.92365 8.57391 0.445975 10.2393
-39 2 2.10294 6.01871 8.3456 1.70875 2.69997 7.84786
-40 1 5.23855 4.482 7.82422 -14.5525 -1.69806 -15.7353
-41 2 5.37847 3.52895 7.72628 3.24739 1.15002 6.52498
-42 2 4.55634 4.7134 7.1559 12.5144 1.33119 10.811
-43 1 3.38552 2.88255 17.3879 -7.38377 33.0145 14.859
-44 2 4.08387 3.35622 16.9066 -6.09174 -4.5148 -0.339366
-45 2 2.81217 3.57956 17.8286 22.0641 -22.8641 -14.398
-46 1 7.5324 5.43864 6.19559 -6.90202 6.90038 35.1799
-47 2 8.08818 5.95892 6.84983 -22.5477 -17.4794 -25.4925
-48 2 6.78022 5.04202 6.71812 26.5249 9.35209 -13.645
-49 1 9.82024 7.03039 12.0775 19.8901 0.0780072 21.9724
-50 2 10.117 6.21395 11.6931 4.07542 -9.22938 -4.80372
-51 2 9.09589 7.30435 11.5485 -23.243 9.22364 -20.0663
-52 1 13.9806 3.7694 8.09667 -19.6388 4.31534 -31.7671
-53 2 13.3819 4.49155 7.81719 15.167 -9.87345 1.12215
-54 2 14.3046 4.00637 8.94223 9.52837 8.93591 30.7953
-55 1 4.52742 17.134 3.88467 -0.450754 13.2049 4.39156
-56 2 5.37483 17.5703 4.13521 -18.32 -2.84079 -10.9512
-57 2 3.94957 17.708 3.32475 23.4139 -10.9615 8.41036
-58 1 16.2726 16.5634 10.552 38.1711 -6.17539 -26.5181
-59 2 15.4837 16.6086 11.0514 -31.396 0.528555 16.213
-60 2 16.0986 15.9648 9.80419 -5.24542 6.81385 7.69127
-61 1 1.94125 4.78402 0.0638345 24.0582 25.3647 11.1071
-62 2 2.62474 5.1599 0.67023 -17.1428 -14.5257 -4.57865
-63 2 1.76164 5.54704 18.141 -7.28608 -7.40463 -3.41134
-64 1 11.2518 13.2771 16.4354 2.60185 -12.9515 -12.3757
-65 2 10.6918 12.4717 16.5304 19.7397 14.6013 -5.52798
-66 2 11.8919 13.1107 15.7025 -16.8897 -0.368153 14.685
-67 1 10.0575 10.919 16.7613 6.16873 -18.0385 3.66167
-68 2 10.4442 10.0133 16.8612 -13.1447 30.924 -0.515142
-69 2 9.09987 10.8482 16.7186 0.711039 -4.16381 0.34444
-70 1 11.8614 17.5086 13.5019 6.48767 -7.71286 -13.5562
-71 2 12.4999 17.0938 12.8959 -9.94411 -4.10313 8.27478
-72 2 12.0757 18.4326 13.4127 -0.0140719 16.2542 2.74368
-73 1 6.39981 9.50139 12.337 -4.6648 -8.8035 -19.3883
-74 2 6.97362 9.2422 11.6012 -0.80266 1.15987 5.77958
-75 2 6.9622 9.95325 12.9581 6.38846 6.66359 6.95977
-76 1 16.2975 12.8974 2.78222 -12.345 -27.8929 4.9875
-77 2 17.1496 13.2141 2.51749 15.349 9.48057 -2.38836
-78 2 15.7502 13.672 2.87844 -10.3717 9.81447 0.854078
-79 1 0.774 12.7819 5.86324 -32.223 -2.64552 -12.7856
-80 2 1.10971 12.9185 4.95432 -4.25214 -7.81578 11.8108
-81 2 18.4306 12.6074 5.76822 36.341 8.50215 1.05579
-82 1 5.29891 16.3721 18.4261 6.47 -16.9938 9.7884
-83 2 5.51669 15.4746 18.1046 -4.53971 18.6444 -2.10572
-84 2 5.85038 16.4657 0.570301 -5.83847 6.29943 -2.02707
-85 1 0.695227 7.70772 4.16735 36.5725 18.4792 -22.7587
-86 2 0.10368 7.96447 3.43723 6.76909 -3.37176 10.733
-87 2 1.60166 8.10351 3.91123 -45.3891 -20.8895 14.9183
-88 1 3.19365 9.10151 6.50287 -37.0597 -13.4257 3.63648
-89 2 3.6513 8.68447 7.23829 0.216969 0.250287 -1.31356
-90 2 2.24726 8.75126 6.54108 37.1121 17.8096 0.286984
-91 1 7.35199 10.4473 16.1779 -19.0362 -10.3824 27.97
-92 2 6.56517 10.9544 15.9216 9.49501 -5.7134 5.26362
-93 2 7.13832 10.0279 17.0488 0.309364 15.3336 -19.7914
-94 1 11.0163 0.890853 5.00632 -3.98909 -12.3472 3.8442
-95 2 10.8807 1.76939 4.61668 6.53092 -8.55309 -4.92776
-96 2 10.738 0.225438 4.34173 2.35985 18.608 2.04389
-97 1 4.21667 2.95093 13.149 10.2014 -19.1015 31.4776
-98 2 4.53515 3.41914 13.9504 -8.71013 -4.86526 -13.316
-99 2 4.15898 1.99936 13.4513 -0.534052 25.4454 -15.6313
-100 1 8.50322 10.2612 1.79208 -4.34668 -17.3092 21.2914
-101 2 8.27549 10.8526 2.5321 5.30441 -1.44182 -6.44774
-102 2 8.58493 9.36982 2.21324 2.85947 21.4101 -9.02924
-103 1 10.3161 1.69184 15.4745 -6.1912 0.342966 -7.58309
-104 2 11.1781 1.38278 15.7166 17.9205 -0.758309 5.87707
-105 2 10.347 1.84648 14.5196 -5.50104 2.18071 3.0962
-106 1 2.60936 12.9662 7.92592 -2.1007 2.96569 -8.82009
-107 2 3.10883 13.7131 7.55922 1.74385 -4.33572 0.675454
-108 2 1.96491 12.7329 7.23617 6.25685 -1.04193 4.90183
-109 1 3.83706 11.6816 4.96058 -22.5573 -14.4893 8.95363
-110 2 3.56827 11.1846 5.76493 10.0033 8.11351 -16.9036
-111 2 3.08816 11.5736 4.33469 10.7007 11.5305 11.906
-112 1 6.6582 14.5337 16.9912 3.19916 -10.5164 -7.18554
-113 2 7.36558 15.1576 17.1605 2.12516 -0.469731 1.77687
-114 2 6.47854 14.5937 16.0445 -2.82585 4.49818 1.60201
-115 1 14.2037 14.4903 3.21857 16.956 -7.57282 -16.8086
-116 2 13.9492 15.374 3.44691 -9.21692 15.261 -0.929302
-117 2 13.8764 13.9351 3.91269 -8.69982 -10.6193 13.7942
-118 1 8.69855 18.0357 16.1264 41.5507 -6.08144 10.5978
-119 2 9.33855 17.4056 16.5195 -30.3672 -5.67283 -6.86348
-120 2 9.34419 0.0405339 15.8183 -19.2067 16.0047 -5.03817
-121 1 4.69307 1.79842 4.89677 16.2385 30.5389 -26.6001
-122 2 3.80396 2.19318 4.80489 14.8244 -2.46841 6.40587
-123 2 5.29999 2.32882 4.27745 -28.5893 -25.5208 24.7929
-124 1 15.0277 12.5795 16.5521 32.6678 1.07726 26.51
-125 2 14.723 12.7481 17.4682 -6.07814 3.10734 -21.8061
-126 2 14.3421 12.5499 15.8992 -22.7964 0.862239 -7.92322
-127 1 15.7044 18.5089 16.8468 26.9219 -3.0014 45.6431
-128 2 16.268 18.6119 17.6883 -20.0241 -2.05323 -42.0683
-129 2 15.5234 17.5608 16.7959 -6.5303 3.1055 -1.70461
-130 1 1.37672 1.34924 16.652 -10.0314 2.12664 3.94932
-131 2 2.13238 1.94076 16.8287 -14.5592 -12.7899 -0.0819953
-132 2 0.657997 1.59844 17.2733 17.8805 -0.89879 -9.33461
-133 1 18.2331 4.34642 15.9005 -0.884234 -3.04582 -21.1642
-134 2 17.8346 3.73179 15.2509 9.01129 10.3034 11.7071
-135 2 0.449037 4.61451 15.5361 -9.49368 -5.77709 6.1071
-136 1 12.1007 17.0847 16.1341 -21.8736 -13.8645 50.4236
-137 2 11.3773 16.6353 16.6829 29.7152 15.2039 -30.2146
-138 2 11.8045 17.1565 15.2358 -4.92233 -3.24187 -16.5992
-139 1 16.1203 2.66556 18.245 -33.6191 11.8512 -24.8852
-140 2 15.5683 3.39571 18.6154 19.5646 -10.4389 -9.45588
-141 2 15.8602 2.60471 17.2935 4.4965 0.524143 22.3318
-142 1 6.68711 13.7575 10.0686 6.57394 0.780895 15.4701
-143 2 6.65896 13.3749 10.963 -3.37269 2.77311 -6.77332
-144 2 6.71723 13.0193 9.46247 -3.0919 -8.05072 -6.49535
-145 1 10.1832 18.4638 2.68288 15.4984 11.1175 -14.1442
-146 2 10.4797 0.410785 1.94548 -7.56539 -13.8801 19.3089
-147 2 9.29042 18.2071 2.48382 -12.5464 -2.66261 -5.58966
-148 1 3.06565 17.654 6.19973 -11.4817 2.82915 -15.5316
-149 2 2.17867 17.6912 5.79869 7.15707 -3.68965 15.0105
-150 2 3.60434 17.7569 5.40979 11.429 -4.57556 5.13078
-151 1 12.6359 16.7831 7.87678 -34.4323 5.42099 5.88286
-152 2 11.8215 16.2589 7.70694 19.4452 0.972157 -0.554869
-153 2 12.3283 17.4377 8.53506 12.9634 -4.48143 -6.06952
-154 1 14.8812 15.2555 8.26349 -9.13488 6.23831 13.721
-155 2 14.2179 15.9485 8.09528 6.25869 -7.42326 0.874894
-156 2 15.4123 15.1764 7.46942 0.572987 8.13089 -2.89012
-157 1 17.8363 18.2748 0.235726 -36.9104 2.14965 -2.72595
-158 2 18.5544 17.6878 0.132306 25.4932 -25.6882 -8.95291
-159 2 18.2375 0.371142 0.648791 5.78715 27.9621 12.2792
-160 1 0.76648 10.5228 1.42349 -23.6052 -44.6853 36.9297
-161 2 -0.0625164 10.0248 1.72181 36.7073 15.4552 -13.6362
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-576 2 11.6544 13.9411 7.50544 0.873985 -2.97227 1.69423
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-584 2 12.3885 14.3833 9.58045 -11.5085 2.39427 35.0464
-585 2 11.0712 14.6752 10.3612 24.5139 -2.29095 9.58119
-586 1 6.7433 6.75035 15.5111 8.69017 25.9379 21.8943
-587 2 7.64047 7.11596 15.2998 -22.3365 -16.355 4.27733
-588 2 6.42641 7.26782 16.2896 9.37622 -14.6905 -17.8302
-589 1 7.9604 4.42511 13.2728 28.7823 16.7879 24.018
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-591 2 8.25373 5.30295 13.5968 -1.99494 -17.578 -1.9241
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-594 2 13.6298 12.4878 13.5348 -0.194802 0.853385 3.24808
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-596 2 15.283 10.0905 7.53237 20.8949 12.3364 4.94663
-597 2 13.7862 10.0745 7.73482 -16.3884 10.3496 13.6544
-598 1 12.6855 16.7955 3.35468 10.446 54.0378 -9.24021
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-600 2 12.7287 17.4093 2.56008 -5.07923 -25.2307 27.5772
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-603 2 0.788987 7.63656 16.6124 1.43967 -10.9643 14.4702
-604 1 12.9703 4.85252 15.7444 36.7131 7.67865 -11.6648
-605 2 13.7444 4.28338 15.4912 -28.1266 12.6425 14.7219
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-612 2 8.91613 10.442 13.3487 -9.38929 12.2654 3.7561
-613 1 12.9965 1.57692 13.2293 -13.236 30.2614 -33.2276
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-615 2 12.3556 2.33631 13.1194 22.5086 -26.9187 11.5847
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-621 2 16.1081 6.5465 13.3734 10.1637 1.50607 12.5345
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-648 2 10.1644 2.67816 2.50044 1.52937 0.706493 -1.87803
-ITEM: TIMESTEP
-100
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.77244 6.59569 17.9763 -3.45079 -15.6041 -9.13306
-2 2 7.88004 6.49722 18.3444 6.65526 3.83231 -3.73646
-3 2 8.88832 5.875 17.3232 0.339998 10.7344 11.2284
-4 1 0.232197 8.43163 6.74931 6.06809 -9.75314 40.4456
-5 2 0.255717 8.25928 5.82997 0.568886 -7.03857 -37.2819
-6 2 0.690537 7.6579 7.15764 -12.6716 20.3857 -3.7924
-7 1 8.73054 0.448274 6.96197 0.757688 5.19807 -2.99354
-8 2 9.64384 0.493158 6.62895 -11.5479 0.592924 -0.0248858
-9 2 8.1978 0.998025 6.35807 9.15448 -7.13553 5.61176
-10 1 6.40593 1.75267 11.8149 38.8296 -3.08614 -8.28972
-11 2 5.81968 2.38515 12.1727 -25.8813 19.5399 13.38
-12 2 5.91601 0.958217 11.6787 -14.9693 -21.4487 -5.83463
-13 1 6.93553 5.46707 2.3717 -29.4847 3.29264 10.9289
-14 2 6.2293 5.77948 3.0367 33.3819 -5.43232 -34.2308
-15 2 6.73101 5.82483 1.47662 0.276644 1.33511 28.97
-16 1 16.2706 10.1725 16.0328 16.576 -12.0275 -13.9735
-17 2 17.1689 10.3287 15.6909 -13.6837 1.56601 5.28727
-18 2 15.9002 11.0264 16.2303 -5.40144 13.1923 2.47446
-19 1 10.8573 14.9713 2.3127 -4.53536 -0.807355 -13.4682
-20 2 10.8458 14.5197 3.15612 -3.95698 -5.41896 6.20362
-21 2 11.2908 15.8056 2.48855 3.23834 4.77246 6.19277
-22 1 17.2232 8.21136 11.0033 2.73792 2.45641 -7.11401
-23 2 16.6726 8.88418 11.4331 2.86084 -2.93597 -0.581414
-24 2 17.9525 8.69866 10.5809 -6.6523 -2.55116 4.88578
-25 1 14.5937 16.0509 16.2923 16.8919 1.55785 -12.0612
-26 2 13.6919 16.3738 16.3176 -7.99874 0.738503 2.77307
-27 2 14.7362 15.4806 17.0483 -6.38665 -4.70858 10.3974
-28 1 12.1782 13.2488 0.556058 -6.41896 9.17153 -4.9038
-29 2 11.8393 13.4134 18.3136 3.64438 -6.73296 -6.87976
-30 2 11.6781 13.8768 1.08938 4.30308 -0.940018 9.70193
-31 1 9.32636 5.50189 3.85673 -23.6707 -6.9557 11.6523
-32 2 8.85207 5.35955 4.73387 10.6863 3.91607 -36.7024
-33 2 8.65492 5.41152 3.1282 11.356 3.18621 25.5004
-34 1 1.53424 3.89903 11.544 -4.66799 23.5976 14.1629
-35 2 1.33558 4.79151 11.9229 9.77101 -18.0042 -9.49869
-36 2 1.78943 3.33535 12.2834 2.68741 0.460061 1.88957
-37 1 2.11036 6.99869 8.11066 2.48315 -17.2899 2.96853
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diff --git a/examples/amoeba/dump.water_dimer.amoeba.1.test b/examples/amoeba/dump.water_dimer.amoeba.1.test
deleted file mode 100644
index ec6d3eb2cd..0000000000
--- a/examples/amoeba/dump.water_dimer.amoeba.1.test
+++ /dev/null
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diff --git a/examples/amoeba/dump.water_dimer.amoeba.4.test b/examples/amoeba/dump.water_dimer.amoeba.4.test
deleted file mode 100644
index ec6d3eb2cd..0000000000
--- a/examples/amoeba/dump.water_dimer.amoeba.4.test
+++ /dev/null
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-ITEM: NUMBER OF ATOMS
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-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
--1.4632357229999999e+00 9.3247372299999998e-01
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-ITEM: NUMBER OF ATOMS
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-5 2 -1.42416 0.79251 2.88639 -3.9377 -3.53776 1.14903
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-ITEM: TIMESTEP
-80
-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
--1.4632357229999999e+00 9.3247372299999998e-01
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-ITEM: TIMESTEP
-90
-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
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-ITEM: TIMESTEP
-100
-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
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-6 2 -1.4555 -0.767854 2.88126 3.9018 -0.421357 -0.677675
diff --git a/examples/amoeba/dump.water_dimer.hippo.1.test b/examples/amoeba/dump.water_dimer.hippo.1.test
deleted file mode 100644
index 854055cac8..0000000000
--- a/examples/amoeba/dump.water_dimer.hippo.1.test
+++ /dev/null
@@ -1,165 +0,0 @@
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-ITEM: NUMBER OF ATOMS
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-ITEM: NUMBER OF ATOMS
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-ITEM: TIMESTEP
-20
-ITEM: NUMBER OF ATOMS
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-6 2 -1.46268 -0.753984 2.92608 4.55648 -4.84791 -1.47593
-ITEM: TIMESTEP
-30
-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
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-40
-ITEM: NUMBER OF ATOMS
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-60
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-80
-ITEM: NUMBER OF ATOMS
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-90
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-100
-ITEM: NUMBER OF ATOMS
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-6 2 -1.46222 -0.754952 2.66922 4.56597 -4.51554 1.01819
diff --git a/examples/amoeba/dump.water_dimer.hippo.4.test b/examples/amoeba/dump.water_dimer.hippo.4.test
deleted file mode 100644
index 854055cac8..0000000000
--- a/examples/amoeba/dump.water_dimer.hippo.4.test
+++ /dev/null
@@ -1,165 +0,0 @@
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-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
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-ITEM: NUMBER OF ATOMS
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-ITEM: TIMESTEP
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-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
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--7.5570026690000003e-01 7.5527126690000002e-01
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-ITEM: ATOMS id type x y z fx fy fz
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-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
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-ITEM: ATOMS id type x y z fx fy fz
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-6 2 -1.46222 -0.754952 2.66922 4.56597 -4.51554 1.01819
diff --git a/examples/amoeba/dump.water_hexamer.amoeba.1.test b/examples/amoeba/dump.water_hexamer.amoeba.1.test
deleted file mode 100644
index 88e888cc45..0000000000
--- a/examples/amoeba/dump.water_hexamer.amoeba.1.test
+++ /dev/null
@@ -1,297 +0,0 @@
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-8 2 -0.923503 1.54613 0.649943 -0.836345 -0.35076 -8.91816
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-11 2 0.960388 -1.57587 0.54557 3.80791 8.56867 8.0783
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-2 2 -0.654143 -0.583091 1.57918 18.6975 -8.17701 1.44433
-3 2 -1.97348 -0.365352 2.2852 -6.58467 -1.56222 9.05296
-4 1 -1.74352 -0.377279 -1.33693 -0.505822 0.308788 -3.25308
-5 2 -1.91188 -0.438855 -0.39405 1.95743 0.358158 9.20234
-6 2 -2.48397 -0.807922 -1.76244 -1.16931 -0.70018 -3.86005
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-8 2 -0.938419 1.50232 0.602337 -1.22478 -1.30903 4.8686
-9 2 -0.959599 1.56918 -0.90914 -0.0288155 0.574454 -3.52808
-10 1 0.985435 -1.15713 1.41811 -6.25848 -6.25702 9.27302
-11 2 0.972167 -1.59168 0.560031 1.69554 -0.201305 -5.06875
-12 2 1.54032 -0.386652 1.30283 4.96928 5.72762 -4.15176
-13 1 0.963614 -1.3793 -1.33436 0.183354 -1.1048 0.823621
-14 2 0.065336 -1.06423 -1.45856 -4.4409 -1.33366 -2.05511
-15 2 1.49256 -0.587857 -1.21654 4.36346 2.23441 0.338535
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-17 2 1.16919 1.51061 -0.133404 -8.46417 2.50048 0.10369
-18 2 2.67828 1.72068 -0.16597 4.94198 1.56662 -0.49597
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-3 2 -1.97805 -0.327506 2.28752 -1.76215 -2.05269 5.01359
-4 1 -1.7485 -0.377921 -1.33249 5.81313 3.27044 -5.4853
-5 2 -1.87141 -0.433051 -0.37781 -3.50795 -2.5324 4.09176
-6 2 -2.48522 -0.804273 -1.77362 -2.18894 -1.0456 2.79096
-7 1 -0.568425 1.98378 -0.140489 1.33268 1.60885 -0.760228
-8 2 -0.945484 1.51375 0.61188 -1.03442 -1.79649 -0.570033
-9 2 -0.936389 1.56212 -0.924193 -1.07342 -0.200973 1.02154
-10 1 0.975854 -1.15481 1.42351 1.86741 -2.52595 -4.21318
-11 2 0.98193 -1.53917 0.537259 -2.6087 -4.02599 1.03016
-12 2 1.52752 -0.379325 1.30866 2.98513 5.11632 2.51897
-13 1 0.962056 -1.37771 -1.33914 1.58342 -3.36145 0.893222
-14 2 0.0608833 -1.06855 -1.4877 0.530861 1.7595 -0.414339
-15 2 1.52774 -0.603203 -1.25083 -2.15602 1.98356 -0.537593
-16 1 2.00483 1.04652 -0.10624 2.44039 -5.05754 0.604689
-17 2 1.15126 1.49959 -0.126569 -0.261743 3.34267 -0.115684
-18 2 2.69252 1.71134 -0.15978 -0.800158 2.09248 -0.235157
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
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-ITEM: ATOMS id type x y z fx fy fz
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-2 2 -0.634606 -0.601439 1.61658 -0.503947 1.48506 -2.91046
-3 2 -1.9835 -0.312527 2.28463 -1.23961 0.673264 -1.96712
-4 1 -1.74898 -0.375873 -1.32741 -4.05983 -3.09974 1.92324
-5 2 -1.86884 -0.471305 -0.372769 3.24632 2.33491 1.76011
-6 2 -2.50916 -0.806172 -1.72327 1.14638 0.924599 -3.12385
-7 1 -0.564884 1.97778 -0.142101 -4.14881 -3.0738 -0.168062
-8 2 -0.958996 1.4911 0.595477 2.25574 1.20147 -1.85844
-9 2 -0.937749 1.56372 -0.930264 1.31445 2.00952 1.76263
-10 1 0.975211 -1.15256 1.42364 -0.947501 -4.6035 2.62584
-11 2 0.950951 -1.55837 0.541757 3.10583 4.89391 1.85772
-12 2 1.52342 -0.363228 1.34082 0.672959 -1.69053 -5.30235
-13 1 0.962361 -1.37851 -1.34242 -1.40487 6.54708 -1.50719
-14 2 0.0703818 -1.05861 -1.53269 1.44041 -3.14031 1.12109
-15 2 1.51335 -0.586474 -1.29057 -0.612624 -3.69916 1.63647
-16 1 2.00445 1.04687 -0.100669 -1.02523 8.04786 -0.336895
-17 2 1.16075 1.52969 -0.119062 2.24423 -4.67525 0.190963
-18 2 2.68635 1.72058 -0.160395 0.158945 -3.21195 0.180894
diff --git a/examples/amoeba/dump.water_hexamer.amoeba.4.test b/examples/amoeba/dump.water_hexamer.amoeba.4.test
deleted file mode 100644
index 88e888cc45..0000000000
--- a/examples/amoeba/dump.water_hexamer.amoeba.4.test
+++ /dev/null
@@ -1,297 +0,0 @@
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-7 1 -0.560409 2.01783 -0.121984 -13.2194 -12.8195 1.43178
-8 2 -0.94772 1.53357 0.625228 6.08473 6.021 -1.58068
-9 2 -0.989831 1.59274 -0.877419 5.83415 5.52991 -0.337029
-10 1 0.964803 -1.16576 1.43999 12.6547 2.88136 -21.3636
-11 2 0.979557 -1.52204 0.527833 -3.6968 -1.92725 12.6575
-12 2 1.54222 -0.393692 1.34437 -3.37883 -2.73031 5.998
-13 1 0.974705 -1.4015 -1.33597 -6.12193 14.8514 -0.790538
-14 2 0.065161 -1.11895 -1.52289 4.56017 -6.05436 1.71545
-15 2 1.47071 -0.570933 -1.27771 1.31912 -7.40942 1.06098
-16 1 2.00228 1.05782 -0.124502 -10.3736 10.8414 -1.12005
-17 2 1.14164 1.53227 -0.140121 11.8812 -8.20067 0.772116
-18 2 2.67472 1.73534 -0.237995 -0.550493 -3.47117 0.466398
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-ITEM: NUMBER OF ATOMS
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-4 1 -1.74564 -0.383429 -1.31051 0.451442 -0.432875 3.71075
-5 2 -1.85676 -0.451272 -0.342641 -1.17801 0.27861 -9.12816
-6 2 -2.51648 -0.764704 -1.74119 1.00433 0.523826 3.94489
-7 1 -0.565581 2.01415 -0.121947 -0.431671 0.816258 1.37224
-8 2 -0.923503 1.54613 0.649943 -0.836345 -0.35076 -8.91816
-9 2 -0.954982 1.61593 -0.9136 -0.398984 -1.29665 6.9827
-10 1 0.971315 -1.16462 1.43403 2.66632 -4.10463 -4.1745
-11 2 0.960388 -1.57587 0.54557 3.80791 8.56867 8.0783
-12 2 1.545 -0.38505 1.37422 -2.3984 -5.62816 -5.66197
-13 1 0.972827 -1.39712 -1.33549 -1.10638 0.442925 0.267527
-14 2 0.0526434 -1.14464 -1.51395 7.06933 2.8298 1.48943
-15 2 1.50554 -0.590868 -1.25662 -6.54392 -2.53639 -0.258333
-16 1 2.00275 1.0584 -0.124848 -7.13185 5.38221 -0.0306111
-17 2 1.13969 1.52381 -0.134074 11.7308 -4.5992 -0.113372
-18 2 2.68869 1.72277 -0.237084 -2.89819 -1.32119 0.257039
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-ITEM: NUMBER OF ATOMS
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-5 2 -1.85838 -0.422286 -0.35262 3.57624 0.698487 -5.03248
-6 2 -2.53778 -0.772973 -1.68856 2.62304 1.05785 -2.46299
-7 1 -0.568621 2.01502 -0.121788 -7.49291 -10.5083 -0.07078
-8 2 -0.953332 1.50031 0.601729 3.90339 5.1027 1.32659
-9 2 -0.948304 1.59097 -0.90055 3.2198 4.86429 -1.5712
-10 1 0.981527 -1.16776 1.43139 8.19382 2.30469 -14.0571
-11 2 0.999682 -1.57682 0.548153 -4.17545 -1.46604 7.90595
-12 2 1.55686 -0.401102 1.29785 -3.41945 -1.35828 5.31582
-13 1 0.971997 -1.39727 -1.33295 -3.50737 11.1512 0.685267
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-16 1 2.00557 1.05551 -0.12468 -4.4992 7.40197 -0.448564
-17 2 1.16008 1.5422 -0.129327 5.1837 -4.83397 0.46283
-18 2 2.69054 1.72007 -0.238059 -0.51465 -3.06849 0.334482
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-9 2 -0.915502 1.63076 -0.941481 -3.12923 -3.02599 2.90572
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-12 2 1.54742 -0.386783 1.27666 -1.41861 -3.70889 -3.67396
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-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-9 2 -0.944746 1.62819 -0.925975 0.76441 1.37882 -5.22407
-10 1 1.00941 -1.17308 1.4189 -1.85973 4.64458 1.0889
-11 2 0.973659 -1.6403 0.580693 -1.69219 -4.78957 -3.29195
-12 2 1.53559 -0.396477 1.19908 0.544307 1.46508 3.63166
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-ITEM: NUMBER OF ATOMS
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-7 1 -0.579496 1.99691 -0.128028 9.72738 10.7655 -0.463519
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-9 2 -0.951447 1.66071 -0.944057 -3.97244 -4.92262 -1.79974
-10 1 1.01358 -1.17192 1.41393 -6.48605 2.83151 13.495
-11 2 0.960671 -1.668 0.598799 0.887838 -3.18341 -9.75086
-12 2 1.53449 -0.394669 1.19537 2.46945 2.14925 -1.89795
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-ITEM: NUMBER OF ATOMS
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-9 2 -0.983297 1.63168 -0.91691 -0.334419 -0.770035 -7.07098
-10 1 1.00791 -1.1681 1.41401 -6.20027 1.07549 12.575
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-10 1 0.996682 -1.16249 1.41603 -5.52393 -2.7768 9.00886
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-18 2 2.7022 1.69874 -0.182183 2.76884 5.3999 -0.639748
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-ITEM: NUMBER OF ATOMS
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-ITEM: ATOMS id type x y z fx fy fz
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-2 2 -0.654143 -0.583091 1.57918 18.6975 -8.17701 1.44433
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-4 1 -1.74352 -0.377279 -1.33693 -0.505822 0.308788 -3.25308
-5 2 -1.91188 -0.438855 -0.39405 1.95743 0.358158 9.20234
-6 2 -2.48397 -0.807922 -1.76244 -1.16931 -0.70018 -3.86005
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-8 2 -0.938419 1.50232 0.602337 -1.22478 -1.30903 4.8686
-9 2 -0.959599 1.56918 -0.90914 -0.0288155 0.574454 -3.52808
-10 1 0.985435 -1.15713 1.41811 -6.25848 -6.25702 9.27302
-11 2 0.972167 -1.59168 0.560031 1.69554 -0.201305 -5.06875
-12 2 1.54032 -0.386652 1.30283 4.96928 5.72762 -4.15176
-13 1 0.963614 -1.3793 -1.33436 0.183354 -1.1048 0.823621
-14 2 0.065336 -1.06423 -1.45856 -4.4409 -1.33366 -2.05511
-15 2 1.49256 -0.587857 -1.21654 4.36346 2.23441 0.338535
-16 1 2.00803 1.04345 -0.110717 3.61274 -3.25471 0.639326
-17 2 1.16919 1.51061 -0.133404 -8.46417 2.50048 0.10369
-18 2 2.67828 1.72068 -0.16597 4.94198 1.56662 -0.49597
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
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-ITEM: ATOMS id type x y z fx fy fz
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-2 2 -0.637201 -0.589948 1.58141 9.00709 -5.13609 3.43504
-3 2 -1.97805 -0.327506 2.28752 -1.76215 -2.05269 5.01359
-4 1 -1.7485 -0.377921 -1.33249 5.81313 3.27044 -5.4853
-5 2 -1.87141 -0.433051 -0.37781 -3.50795 -2.5324 4.09176
-6 2 -2.48522 -0.804273 -1.77362 -2.18894 -1.0456 2.79096
-7 1 -0.568425 1.98378 -0.140489 1.33268 1.60885 -0.760228
-8 2 -0.945484 1.51375 0.61188 -1.03442 -1.79649 -0.570033
-9 2 -0.936389 1.56212 -0.924193 -1.07342 -0.200973 1.02154
-10 1 0.975854 -1.15481 1.42351 1.86741 -2.52595 -4.21318
-11 2 0.98193 -1.53917 0.537259 -2.6087 -4.02599 1.03016
-12 2 1.52752 -0.379325 1.30866 2.98513 5.11632 2.51897
-13 1 0.962056 -1.37771 -1.33914 1.58342 -3.36145 0.893222
-14 2 0.0608833 -1.06855 -1.4877 0.530861 1.7595 -0.414339
-15 2 1.52774 -0.603203 -1.25083 -2.15602 1.98356 -0.537593
-16 1 2.00483 1.04652 -0.10624 2.44039 -5.05754 0.604689
-17 2 1.15126 1.49959 -0.126569 -0.261743 3.34267 -0.115684
-18 2 2.69252 1.71134 -0.15978 -0.800158 2.09248 -0.235157
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
--2.5173543550999997e+00 2.6752353550999999e+00
--1.5223951870999999e+00 2.0181841871000001e+00
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-ITEM: ATOMS id type x y z fx fy fz
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-2 2 -0.634606 -0.601439 1.61658 -0.503947 1.48506 -2.91046
-3 2 -1.9835 -0.312527 2.28463 -1.23961 0.673264 -1.96712
-4 1 -1.74898 -0.375873 -1.32741 -4.05983 -3.09974 1.92324
-5 2 -1.86884 -0.471305 -0.372769 3.24632 2.33491 1.76011
-6 2 -2.50916 -0.806172 -1.72327 1.14638 0.924599 -3.12385
-7 1 -0.564884 1.97778 -0.142101 -4.14881 -3.0738 -0.168062
-8 2 -0.958996 1.4911 0.595477 2.25574 1.20147 -1.85844
-9 2 -0.937749 1.56372 -0.930264 1.31445 2.00952 1.76263
-10 1 0.975211 -1.15256 1.42364 -0.947501 -4.6035 2.62584
-11 2 0.950951 -1.55837 0.541757 3.10583 4.89391 1.85772
-12 2 1.52342 -0.363228 1.34082 0.672959 -1.69053 -5.30235
-13 1 0.962361 -1.37851 -1.34242 -1.40487 6.54708 -1.50719
-14 2 0.0703818 -1.05861 -1.53269 1.44041 -3.14031 1.12109
-15 2 1.51335 -0.586474 -1.29057 -0.612624 -3.69916 1.63647
-16 1 2.00445 1.04687 -0.100669 -1.02523 8.04786 -0.336895
-17 2 1.16075 1.52969 -0.119062 2.24423 -4.67525 0.190963
-18 2 2.68635 1.72058 -0.160395 0.158945 -3.21195 0.180894
diff --git a/examples/amoeba/dump.water_hexamer.hippo.1.test b/examples/amoeba/dump.water_hexamer.hippo.1.test
deleted file mode 100644
index a808eb88d8..0000000000
--- a/examples/amoeba/dump.water_hexamer.hippo.1.test
+++ /dev/null
@@ -1,297 +0,0 @@
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-5 2 -1.88894 -0.479653 -0.347624 4.39096 1.86538 -10.993
-6 2 -2.51683 -0.766765 -1.73377 3.97889 2.0308 0.238005
-7 1 -0.560409 2.01783 -0.121984 -15.0354 -12.151 1.41176
-8 2 -0.94772 1.53357 0.625228 7.62359 5.98784 -1.89388
-9 2 -0.989831 1.59274 -0.877419 6.55934 4.96076 0.527359
-10 1 0.964803 -1.16576 1.43999 15.4285 1.35636 -21.3173
-11 2 0.979557 -1.52204 0.527833 -6.23862 0.631634 14.3987
-12 2 1.54222 -0.393692 1.34437 -5.98579 -2.68738 6.2337
-13 1 0.974705 -1.4015 -1.33597 -5.70279 13.9492 -3.53962
-14 2 0.065161 -1.11895 -1.52289 5.16041 -6.4649 2.71211
-15 2 1.47071 -0.570933 -1.27771 0.726496 -6.9774 1.88925
-16 1 2.00228 1.05782 -0.124502 -11.1831 12.6873 -1.41281
-17 2 1.14164 1.53227 -0.140121 14.1175 -10.0366 0.774885
-18 2 2.67472 1.73534 -0.237995 -1.81661 -4.28693 0.646829
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-ITEM: NUMBER OF ATOMS
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-4 1 -1.74545 -0.38218 -1.30921 -0.873137 -0.924011 5.81502
-5 2 -1.86379 -0.472478 -0.34573 -0.592473 0.521176 -9.80595
-6 2 -2.51308 -0.764814 -1.7423 1.95383 0.883641 3.34899
-7 1 -0.566746 2.01551 -0.121884 -0.752908 0.880358 1.51675
-8 2 -0.90288 1.53899 0.653422 -0.370038 -0.282546 -8.72932
-9 2 -0.948386 1.59852 -0.906373 -0.161598 -1.83495 7.27882
-10 1 0.972994 -1.16632 1.4367 2.1365 -3.63541 -4.30666
-11 2 0.921471 -1.54563 0.536978 3.92948 8.96444 9.02535
-12 2 1.51571 -0.366599 1.37318 -3.05971 -5.7155 -5.67471
-13 1 0.973913 -1.39785 -1.33834 -1.44621 0.344209 -0.720777
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-16 1 2.00301 1.05777 -0.1249 -8.37521 5.68727 -0.0787125
-17 2 1.13805 1.51682 -0.135757 12.8554 -4.94557 -0.27859
-18 2 2.68412 1.72611 -0.2366 -3.57128 -1.69512 0.387339
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-ITEM: NUMBER OF ATOMS
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-5 2 -1.87085 -0.467579 -0.355121 2.06181 1.26201 -3.01668
-6 2 -2.51909 -0.769609 -1.71571 1.56589 0.868196 -2.04346
-7 1 -0.571857 2.01726 -0.121524 -4.42229 -10.7497 0.101549
-8 2 -0.894989 1.49275 0.621756 1.9428 5.13739 2.3456
-9 2 -0.928333 1.53949 -0.878364 1.74391 4.55343 -2.63937
-10 1 0.983665 -1.17004 1.43811 2.15858 5.32924 -12.0192
-11 2 0.916986 -1.51176 0.532863 -0.801958 -4.34579 6.00669
-12 2 1.48632 -0.356933 1.30471 -0.115562 -1.35756 5.38685
-13 1 0.974155 -1.39809 -1.34091 -3.6872 9.81415 2.33229
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-16 1 2.0041 1.05318 -0.12468 -4.82863 5.07797 -0.287867
-17 2 1.15863 1.52924 -0.140109 2.7798 -3.05413 0.358119
-18 2 2.67895 1.72504 -0.234758 0.77424 -2.65718 0.249897
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
-18
-ITEM: BOX BOUNDS ss ss ss
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-5 2 -1.85923 -0.443728 -0.358889 -2.57415 -1.51426 3.86387
-6 2 -2.50599 -0.762479 -1.73443 -2.25678 -0.997735 0.886673
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-8 2 -0.891326 1.5227 0.646189 -3.77932 -4.24552 -0.379656
-9 2 -0.906489 1.54888 -0.899539 -3.74504 -3.89196 0.775918
-10 1 0.993915 -1.16716 1.4314 -4.03671 -0.827424 10.5116
-11 2 0.932938 -1.58361 0.567361 1.80347 1.36047 -5.88474
-12 2 1.49414 -0.355801 1.3027 1.34198 0.116597 -4.03649
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-16 1 2.00096 1.05017 -0.124007 4.94447 -7.97826 1.06585
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-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-7 1 -0.578876 1.99941 -0.124067 2.19183 2.88771 -2.2033
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-10 1 1.00066 -1.16525 1.43041 -2.12968 1.37125 11.5778
-11 2 0.974279 -1.60078 0.583019 -3.02955 -6.45349 -11.2722
-12 2 1.51087 -0.375422 1.25067 2.49642 6.22795 1.24643
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-ITEM: NUMBER OF ATOMS
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-10 1 1.00866 -1.16393 1.43094 -5.76797 0.688141 16.3003
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-12 2 1.5005 -0.365594 1.24465 4.16474 6.46538 -1.29083
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-15 2 1.47128 -0.574689 -1.20309 0.663977 7.53437 1.14922
-16 1 1.99172 1.03702 -0.120004 11.7209 -15.9347 1.25003
-17 2 1.18616 1.54124 -0.127765 -14.4197 10.6401 -0.950727
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-ITEM: NUMBER OF ATOMS
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-8 2 -0.917703 1.51358 0.63199 -1.67497 -1.52591 5.69623
-9 2 -0.95935 1.51373 -0.876424 -0.704912 -1.0485 -4.50039
-10 1 1.01141 -1.16147 1.43332 -7.40944 0.284109 12.5023
-11 2 0.911102 -1.56686 0.573359 1.73368 -3.47737 -10.1102
-12 2 1.49548 -0.352196 1.26684 4.34342 4.22027 -2.29553
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-16 1 1.98854 1.02727 -0.117121 5.38674 -4.81439 0.472007
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-8 2 -0.908051 1.51128 0.64094 -1.16679 -0.0785678 -0.520586
-9 2 -0.943124 1.49995 -0.888932 -0.754685 -0.199723 0.596245
-10 1 1.00431 -1.15529 1.43647 -0.676345 0.911353 -2.95012
-11 2 0.95109 -1.53365 0.551095 -1.85378 -3.64627 0.0738184
-12 2 1.52689 -0.36229 1.29214 1.34973 2.90443 2.73267
-13 1 0.96764 -1.3732 -1.34735 0.830518 -7.82237 0.0710001
-14 2 0.049796 -1.13062 -1.50565 0.0671147 3.17314 0.120857
-15 2 1.46341 -0.566541 -1.18509 -0.178936 4.65822 -0.507667
-16 1 1.98438 1.02188 -0.114233 -0.881295 -2.57322 0.275288
-17 2 1.13419 1.48172 -0.149659 1.87909 1.86036 0.463365
-18 2 2.6735 1.67987 -0.202074 -0.651386 1.64881 -0.399918
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
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-ITEM: ATOMS id type x y z fx fy fz
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-2 2 -0.617503 -0.581602 1.56045 -17.3455 8.85736 -2.90765
-3 2 -1.99215 -0.403845 2.25671 0.833211 1.42908 -3.53001
-4 1 -1.71857 -0.360372 -1.31644 -7.32338 -2.11362 6.45601
-5 2 -1.89982 -0.440583 -0.365391 4.39327 0.727605 -4.87947
-6 2 -2.49827 -0.701359 -1.75982 2.51785 1.20426 -1.18541
-7 1 -0.581108 1.97455 -0.140769 -3.87733 -3.80002 1.10694
-8 2 -0.928789 1.51932 0.641149 2.19408 2.20718 -5.07369
-9 2 -0.943839 1.48954 -0.89443 1.32563 2.05291 3.72773
-10 1 0.995847 -1.14613 1.43537 0.755936 -5.6909 -0.46639
-11 2 0.966841 -1.55186 0.550806 1.56938 7.42451 5.54707
-12 2 1.55511 -0.362342 1.35836 -2.79165 -2.9995 -5.36768
-13 1 0.967816 -1.37465 -1.35163 -3.29308 4.65803 -0.872226
-14 2 0.0602027 -1.09254 -1.5264 2.56737 -3.64929 1.27094
-15 2 1.45854 -0.559392 -1.19328 1.84002 -1.84978 0.0538636
-16 1 1.98052 1.0158 -0.111184 -7.14388 11.5516 -0.816233
-17 2 1.12003 1.47724 -0.140032 8.70268 -6.85942 1.26876
-18 2 2.64114 1.706 -0.201685 0.0272078 -3.57662 -0.103793
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-ITEM: BOX BOUNDS ss ss ss
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-ITEM: ATOMS id type x y z fx fy fz
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-2 2 -0.608584 -0.600731 1.57129 -23.7815 11.9323 -1.75151
-3 2 -2.00991 -0.394435 2.25305 5.57059 1.55514 -7.64598
-4 1 -1.72137 -0.357368 -1.31563 -1.93902 -0.246344 7.85181
-5 2 -1.87234 -0.43987 -0.353482 -0.118832 -0.772284 -11.4834
-6 2 -2.49861 -0.682857 -1.77755 1.48512 0.513779 4.12935
-7 1 -0.579472 1.97061 -0.145894 -8.85759 -8.26094 2.77276
-8 2 -0.945449 1.52054 0.635243 4.66427 4.57627 -6.94972
-9 2 -0.952686 1.48464 -0.897126 3.60343 4.09955 4.74753
-10 1 0.988258 -1.14419 1.44127 11.1074 1.88534 -20.9154
-11 2 0.971991 -1.50516 0.531218 -4.29535 0.162687 14.3489
-12 2 1.5415 -0.356231 1.32305 -5.76468 -4.25266 5.91571
-13 1 0.969416 -1.37359 -1.35605 -1.23717 3.53556 0.174563
-14 2 0.053578 -1.1004 -1.52114 7.10928 -0.236326 1.96556
-15 2 1.49219 -0.569722 -1.21186 -5.0738 -3.24139 -1.5161
-16 1 1.97824 1.01566 -0.108279 -8.95647 8.69277 0.191958
-17 2 1.10027 1.45664 -0.104435 15.9218 -5.21388 -1.22481
-18 2 2.64464 1.70165 -0.21558 -4.82724 -2.84557 0.534172
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
-18
-ITEM: BOX BOUNDS ss ss ss
--2.5173543550999997e+00 2.6752353550999999e+00
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-ITEM: ATOMS id type x y z fx fy fz
-1 1 -1.4951 -0.17739 1.46185 11.6291 -12.0775 13.5087
-2 2 -0.608426 -0.588808 1.60852 -19.0988 9.4339 -4.86631
-3 2 -2.01619 -0.397996 2.24676 4.77562 3.06476 -9.1756
-4 1 -1.72287 -0.352149 -1.31567 -8.10325 -4.84048 12.8242
-5 2 -1.86729 -0.479262 -0.356777 4.49726 3.58866 -11.0242
-6 2 -2.51926 -0.676876 -1.74282 3.42966 1.20159 -1.20299
-7 1 -0.581355 1.96754 -0.149521 -5.24612 -4.66563 2.71982
-8 2 -0.935394 1.51644 0.636953 2.89489 2.96603 -9.31226
-9 2 -0.942573 1.488 -0.91114 1.96254 2.34604 7.29302
-10 1 0.988651 -1.14425 1.44045 0.840008 -1.36718 -7.83612
-11 2 0.899639 -1.53136 0.543246 5.64911 9.69241 11.7913
-12 2 1.49178 -0.318235 1.33897 -3.7582 -9.86315 -4.79205
-13 1 0.974233 -1.37573 -1.35945 -3.77942 11.331 0.435153
-14 2 0.0583408 -1.08758 -1.49668 6.15796 -3.89994 -0.197074
-15 2 1.48764 -0.558876 -1.24121 -3.14566 -8.24544 0.525665
-16 1 1.97883 1.01496 -0.10404 -9.03485 15.6667 -0.929518
-17 2 1.11471 1.47883 -0.106249 11.9101 -8.77208 -0.858699
-18 2 2.63671 1.70526 -0.232286 -1.57994 -5.55972 1.09694
diff --git a/examples/amoeba/dump.water_hexamer.hippo.4.test b/examples/amoeba/dump.water_hexamer.hippo.4.test
deleted file mode 100644
index a808eb88d8..0000000000
--- a/examples/amoeba/dump.water_hexamer.hippo.4.test
+++ /dev/null
@@ -1,297 +0,0 @@
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-4 1 -1.74457 -0.382348 -1.30914 -7.45906 -3.26138 10.4208
-5 2 -1.88894 -0.479653 -0.347624 4.39096 1.86538 -10.993
-6 2 -2.51683 -0.766765 -1.73377 3.97889 2.0308 0.238005
-7 1 -0.560409 2.01783 -0.121984 -15.0354 -12.151 1.41176
-8 2 -0.94772 1.53357 0.625228 7.62359 5.98784 -1.89388
-9 2 -0.989831 1.59274 -0.877419 6.55934 4.96076 0.527359
-10 1 0.964803 -1.16576 1.43999 15.4285 1.35636 -21.3173
-11 2 0.979557 -1.52204 0.527833 -6.23862 0.631634 14.3987
-12 2 1.54222 -0.393692 1.34437 -5.98579 -2.68738 6.2337
-13 1 0.974705 -1.4015 -1.33597 -5.70279 13.9492 -3.53962
-14 2 0.065161 -1.11895 -1.52289 5.16041 -6.4649 2.71211
-15 2 1.47071 -0.570933 -1.27771 0.726496 -6.9774 1.88925
-16 1 2.00228 1.05782 -0.124502 -11.1831 12.6873 -1.41281
-17 2 1.14164 1.53227 -0.140121 14.1175 -10.0366 0.774885
-18 2 2.67472 1.73534 -0.237995 -1.81661 -4.28693 0.646829
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-ITEM: NUMBER OF ATOMS
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-4 1 -1.74545 -0.38218 -1.30921 -0.873137 -0.924011 5.81502
-5 2 -1.86379 -0.472478 -0.34573 -0.592473 0.521176 -9.80595
-6 2 -2.51308 -0.764814 -1.7423 1.95383 0.883641 3.34899
-7 1 -0.566746 2.01551 -0.121884 -0.752908 0.880358 1.51675
-8 2 -0.90288 1.53899 0.653422 -0.370038 -0.282546 -8.72932
-9 2 -0.948386 1.59852 -0.906373 -0.161598 -1.83495 7.27882
-10 1 0.972994 -1.16632 1.4367 2.1365 -3.63541 -4.30666
-11 2 0.921471 -1.54563 0.536978 3.92948 8.96444 9.02535
-12 2 1.51571 -0.366599 1.37318 -3.05971 -5.7155 -5.67471
-13 1 0.973913 -1.39785 -1.33834 -1.44621 0.344209 -0.720777
-14 2 0.0503221 -1.15099 -1.50181 7.085 2.52089 1.36272
-15 2 1.49605 -0.587274 -1.24124 -6.30793 -2.23617 0.0453877
-16 1 2.00301 1.05777 -0.1249 -8.37521 5.68727 -0.0787125
-17 2 1.13805 1.51682 -0.135757 12.8554 -4.94557 -0.27859
-18 2 2.68412 1.72611 -0.2366 -3.57128 -1.69512 0.387339
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-ITEM: NUMBER OF ATOMS
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-5 2 -1.87085 -0.467579 -0.355121 2.06181 1.26201 -3.01668
-6 2 -2.51909 -0.769609 -1.71571 1.56589 0.868196 -2.04346
-7 1 -0.571857 2.01726 -0.121524 -4.42229 -10.7497 0.101549
-8 2 -0.894989 1.49275 0.621756 1.9428 5.13739 2.3456
-9 2 -0.928333 1.53949 -0.878364 1.74391 4.55343 -2.63937
-10 1 0.983665 -1.17004 1.43811 2.15858 5.32924 -12.0192
-11 2 0.916986 -1.51176 0.532863 -0.801958 -4.34579 6.00669
-12 2 1.48632 -0.356933 1.30471 -0.115562 -1.35756 5.38685
-13 1 0.974155 -1.39809 -1.34091 -3.6872 9.81415 2.33229
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-16 1 2.0041 1.05318 -0.12468 -4.82863 5.07797 -0.287867
-17 2 1.15863 1.52924 -0.140109 2.7798 -3.05413 0.358119
-18 2 2.67895 1.72504 -0.234758 0.77424 -2.65718 0.249897
-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-5 2 -1.85923 -0.443728 -0.358889 -2.57415 -1.51426 3.86387
-6 2 -2.50599 -0.762479 -1.73443 -2.25678 -0.997735 0.886673
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-8 2 -0.891326 1.5227 0.646189 -3.77932 -4.24552 -0.379656
-9 2 -0.906489 1.54888 -0.899539 -3.74504 -3.89196 0.775918
-10 1 0.993915 -1.16716 1.4314 -4.03671 -0.827424 10.5116
-11 2 0.932938 -1.58361 0.567361 1.80347 1.36047 -5.88474
-12 2 1.49414 -0.355801 1.3027 1.34198 0.116597 -4.03649
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-16 1 2.00096 1.05017 -0.124007 4.94447 -7.97826 1.06585
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-ITEM: TIMESTEP
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-ITEM: NUMBER OF ATOMS
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-6 2 -2.50254 -0.754697 -1.72909 -2.50645 -1.07375 -3.54713
-7 1 -0.578876 1.99941 -0.124067 2.19183 2.88771 -2.2033
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-10 1 1.00066 -1.16525 1.43041 -2.12968 1.37125 11.5778
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-12 2 1.51087 -0.375422 1.25067 2.49642 6.22795 1.24643
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-ITEM: NUMBER OF ATOMS
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-15 2 1.47128 -0.574689 -1.20309 0.663977 7.53437 1.14922
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-17 2 1.18616 1.54124 -0.127765 -14.4197 10.6401 -0.950727
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-ITEM: NUMBER OF ATOMS
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-9 2 -0.95935 1.51373 -0.876424 -0.704912 -1.0485 -4.50039
-10 1 1.01141 -1.16147 1.43332 -7.40944 0.284109 12.5023
-11 2 0.911102 -1.56686 0.573359 1.73368 -3.47737 -10.1102
-12 2 1.49548 -0.352196 1.26684 4.34342 4.22027 -2.29553
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-8 2 -0.908051 1.51128 0.64094 -1.16679 -0.0785678 -0.520586
-9 2 -0.943124 1.49995 -0.888932 -0.754685 -0.199723 0.596245
-10 1 1.00431 -1.15529 1.43647 -0.676345 0.911353 -2.95012
-11 2 0.95109 -1.53365 0.551095 -1.85378 -3.64627 0.0738184
-12 2 1.52689 -0.36229 1.29214 1.34973 2.90443 2.73267
-13 1 0.96764 -1.3732 -1.34735 0.830518 -7.82237 0.0710001
-14 2 0.049796 -1.13062 -1.50565 0.0671147 3.17314 0.120857
-15 2 1.46341 -0.566541 -1.18509 -0.178936 4.65822 -0.507667
-16 1 1.98438 1.02188 -0.114233 -0.881295 -2.57322 0.275288
-17 2 1.13419 1.48172 -0.149659 1.87909 1.86036 0.463365
-18 2 2.6735 1.67987 -0.202074 -0.651386 1.64881 -0.399918
-ITEM: TIMESTEP
-80
-ITEM: NUMBER OF ATOMS
-18
-ITEM: BOX BOUNDS ss ss ss
--2.5173543550999997e+00 2.6752353550999999e+00
--1.5223951870999999e+00 2.0181841871000001e+00
--1.7341615612999999e+00 2.2202425613000001e+00
-ITEM: ATOMS id type x y z fx fy fz
-1 1 -1.50978 -0.173017 1.45833 15.0482 -9.57345 5.77126
-2 2 -0.617503 -0.581602 1.56045 -17.3455 8.85736 -2.90765
-3 2 -1.99215 -0.403845 2.25671 0.833211 1.42908 -3.53001
-4 1 -1.71857 -0.360372 -1.31644 -7.32338 -2.11362 6.45601
-5 2 -1.89982 -0.440583 -0.365391 4.39327 0.727605 -4.87947
-6 2 -2.49827 -0.701359 -1.75982 2.51785 1.20426 -1.18541
-7 1 -0.581108 1.97455 -0.140769 -3.87733 -3.80002 1.10694
-8 2 -0.928789 1.51932 0.641149 2.19408 2.20718 -5.07369
-9 2 -0.943839 1.48954 -0.89443 1.32563 2.05291 3.72773
-10 1 0.995847 -1.14613 1.43537 0.755936 -5.6909 -0.46639
-11 2 0.966841 -1.55186 0.550806 1.56938 7.42451 5.54707
-12 2 1.55511 -0.362342 1.35836 -2.79165 -2.9995 -5.36768
-13 1 0.967816 -1.37465 -1.35163 -3.29308 4.65803 -0.872226
-14 2 0.0602027 -1.09254 -1.5264 2.56737 -3.64929 1.27094
-15 2 1.45854 -0.559392 -1.19328 1.84002 -1.84978 0.0538636
-16 1 1.98052 1.0158 -0.111184 -7.14388 11.5516 -0.816233
-17 2 1.12003 1.47724 -0.140032 8.70268 -6.85942 1.26876
-18 2 2.64114 1.706 -0.201685 0.0272078 -3.57662 -0.103793
-ITEM: TIMESTEP
-90
-ITEM: NUMBER OF ATOMS
-18
-ITEM: BOX BOUNDS ss ss ss
--2.5173543550999997e+00 2.6752353550999999e+00
--1.5223951870999999e+00 2.0181841871000001e+00
--1.7341615612999999e+00 2.2202425613000001e+00
-ITEM: ATOMS id type x y z fx fy fz
-1 1 -1.50003 -0.175917 1.46165 15.3898 -11.884 8.8546
-2 2 -0.608584 -0.600731 1.57129 -23.7815 11.9323 -1.75151
-3 2 -2.00991 -0.394435 2.25305 5.57059 1.55514 -7.64598
-4 1 -1.72137 -0.357368 -1.31563 -1.93902 -0.246344 7.85181
-5 2 -1.87234 -0.43987 -0.353482 -0.118832 -0.772284 -11.4834
-6 2 -2.49861 -0.682857 -1.77755 1.48512 0.513779 4.12935
-7 1 -0.579472 1.97061 -0.145894 -8.85759 -8.26094 2.77276
-8 2 -0.945449 1.52054 0.635243 4.66427 4.57627 -6.94972
-9 2 -0.952686 1.48464 -0.897126 3.60343 4.09955 4.74753
-10 1 0.988258 -1.14419 1.44127 11.1074 1.88534 -20.9154
-11 2 0.971991 -1.50516 0.531218 -4.29535 0.162687 14.3489
-12 2 1.5415 -0.356231 1.32305 -5.76468 -4.25266 5.91571
-13 1 0.969416 -1.37359 -1.35605 -1.23717 3.53556 0.174563
-14 2 0.053578 -1.1004 -1.52114 7.10928 -0.236326 1.96556
-15 2 1.49219 -0.569722 -1.21186 -5.0738 -3.24139 -1.5161
-16 1 1.97824 1.01566 -0.108279 -8.95647 8.69277 0.191958
-17 2 1.10027 1.45664 -0.104435 15.9218 -5.21388 -1.22481
-18 2 2.64464 1.70165 -0.21558 -4.82724 -2.84557 0.534172
-ITEM: TIMESTEP
-100
-ITEM: NUMBER OF ATOMS
-18
-ITEM: BOX BOUNDS ss ss ss
--2.5173543550999997e+00 2.6752353550999999e+00
--1.5223951870999999e+00 2.0181841871000001e+00
--1.7341615612999999e+00 2.2202425613000001e+00
-ITEM: ATOMS id type x y z fx fy fz
-1 1 -1.4951 -0.17739 1.46185 11.6291 -12.0775 13.5087
-2 2 -0.608426 -0.588808 1.60852 -19.0988 9.4339 -4.86631
-3 2 -2.01619 -0.397996 2.24676 4.77562 3.06476 -9.1756
-4 1 -1.72287 -0.352149 -1.31567 -8.10325 -4.84048 12.8242
-5 2 -1.86729 -0.479262 -0.356777 4.49726 3.58866 -11.0242
-6 2 -2.51926 -0.676876 -1.74282 3.42966 1.20159 -1.20299
-7 1 -0.581355 1.96754 -0.149521 -5.24612 -4.66563 2.71982
-8 2 -0.935394 1.51644 0.636953 2.89489 2.96603 -9.31226
-9 2 -0.942573 1.488 -0.91114 1.96254 2.34604 7.29302
-10 1 0.988651 -1.14425 1.44045 0.840008 -1.36718 -7.83612
-11 2 0.899639 -1.53136 0.543246 5.64911 9.69241 11.7913
-12 2 1.49178 -0.318235 1.33897 -3.7582 -9.86315 -4.79205
-13 1 0.974233 -1.37573 -1.35945 -3.77942 11.331 0.435153
-14 2 0.0583408 -1.08758 -1.49668 6.15796 -3.89994 -0.197074
-15 2 1.48764 -0.558876 -1.24121 -3.14566 -8.24544 0.525665
-16 1 1.97883 1.01496 -0.10404 -9.03485 15.6667 -0.929518
-17 2 1.11471 1.47883 -0.106249 11.9101 -8.77208 -0.858699
-18 2 2.63671 1.70526 -0.232286 -1.57994 -5.55972 1.09694
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 0af52b565a..859c53e17f 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -14,16 +14,16 @@ improper_style  amoeba
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
 fix             pit all amoeba/pitorsion
 fix_modify      pit energy yes
 fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
 fix_modify      bit energy yes
 
-fix             extra all property/atom &
-                i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+# read data file
 
-#read_data       data.ubiquitin fix amtype NULL "Tinker Types"
 read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
                 fix pit "pitorsion types" "PiTorsion Coeffs" &
                 fix pit pitorsions PiTorsions &
diff --git a/examples/amoeba/in.ubiquitin.test b/examples/amoeba/in.ubiquitin.test
deleted file mode 100644
index 859c53e17f..0000000000
--- a/examples/amoeba/in.ubiquitin.test
+++ /dev/null
@@ -1,56 +0,0 @@
-# solvated ubiquitin molecule with AMOEBA force field
-
-units           real
-boundary        p p p
-atom_modify     sort 0 0.0
-
-atom_style      amoeba
-
-bond_style      class2
-angle_style     amoeba
-dihedral_style  fourier
-improper_style  amoeba
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-fix             pit all amoeba/pitorsion
-fix_modify      pit energy yes
-fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
-fix_modify      bit energy yes
-
-# read data file
-
-read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
-                fix pit "pitorsion types" "PiTorsion Coeffs" &
-                fix pit pitorsions PiTorsions &
-                fix bit bitorsions BiTorsions
-
-pair_style      amoeba
-pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp &
-                emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.ubi id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix            1 all nve
-
-thermo         1
-run            10
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 62abab1a82..ca63996264 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_box.amoeba.test b/examples/amoeba/in.water_box.amoeba.test
deleted file mode 100644
index ca63996264..0000000000
--- a/examples/amoeba/in.water_box.amoeba.test
+++ /dev/null
@@ -1,47 +0,0 @@
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water_box.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp &
-                emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 74dc6b6b08..ec1cc1cc78 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_box.hippo.test b/examples/amoeba/in.water_box.hippo.test
deleted file mode 100644
index ec1cc1cc78..0000000000
--- a/examples/amoeba/in.water_box.hippo.test
+++ /dev/null
@@ -1,47 +0,0 @@
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water_box.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp &
-                emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index cee3683d56..6e388e9951 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_dimer.amoeba.test b/examples/amoeba/in.water_dimer.amoeba.test
deleted file mode 100644
index 6e388e9951..0000000000
--- a/examples/amoeba/in.water_dimer.amoeba.test
+++ /dev/null
@@ -1,47 +0,0 @@
-# water dimer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp &
-                emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index eab29aac9d..15a7327d5b 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_dimer.hippo.test b/examples/amoeba/in.water_dimer.hippo.test
deleted file mode 100644
index 15a7327d5b..0000000000
--- a/examples/amoeba/in.water_dimer.hippo.test
+++ /dev/null
@@ -1,47 +0,0 @@
-# water dimer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp &
-                emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index e04da7cd88..b96ec3974a 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_hexamer.amoeba.test b/examples/amoeba/in.water_hexamer.amoeba.test
deleted file mode 100644
index b96ec3974a..0000000000
--- a/examples/amoeba/in.water_hexamer.amoeba.test
+++ /dev/null
@@ -1,47 +0,0 @@
-# water hexamer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp &
-                emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index 3529b1b09c..6e4b40ffa5 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -12,7 +12,7 @@ dihedral_style  none
 
 fix             amtype all property/atom i_amtype ghost yes
 fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d_xaxis d_yaxis d_zaxis 
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
diff --git a/examples/amoeba/in.water_hexamer.hippo.test b/examples/amoeba/in.water_hexamer.hippo.test
deleted file mode 100644
index 6e4b40ffa5..0000000000
--- a/examples/amoeba/in.water_hexamer.hippo.test
+++ /dev/null
@@ -1,47 +0,0 @@
-# water hexamer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp &
-                emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
diff --git a/examples/amoeba/log.ubi.1 b/examples/amoeba/log.ubi.1
index 968a292fb5..f0c387e50b 100644
--- a/examples/amoeba/log.ubi.1
+++ b/examples/amoeba/log.ubi.1
@@ -15,15 +15,16 @@ improper_style  amoeba
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
 fix             pit all amoeba/pitorsion
 fix_modify      pit energy yes
 fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
 fix_modify      bit energy yes
 
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+# read data file
 
-#read_data       data.ubiquitin fix amtype NULL "Tinker Types"
 read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
 Reading data file ...
   orthogonal box = (0 0 0) to (54.99 41.91 41.91)
@@ -54,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     21 = max # of special neighbors
   special bonds CPU = 0.004 seconds
-  read_data CPU = 0.075 seconds
+  read_data CPU = 0.082 seconds
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
@@ -109,7 +110,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 3196
-Per MPI rank memory allocation (min/avg/max) = 98.55 | 98.55 | 98.55 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 260.4 | 260.4 | 260.4 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
          1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
@@ -121,31 +122,30 @@ Per MPI rank memory allocation (min/avg/max) = 98.55 | 98.55 | 98.55 Mbytes
          7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
          8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
          9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0257147 0.00113515
-  Hal    time: 7.6011 33.5542
-  Mpole  time: 2.25841 9.96952
-  Induce time: 8.18934 36.151
-  Polar  time: 4.5786 20.2117
-  Total  time: 22.6532
-
         10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
-Loop time of 22.6992 on 1 procs for 10 steps with 9737 atoms
+Loop time of 21.791 on 1 procs for 10 steps with 9737 atoms
 
-Performance: 0.038 ns/day, 630.534 hours/ns, 0.441 timesteps/s
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.040 ns/day, 605.307 hours/ns, 0.459 timesteps/s
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.0264311 0.00121566
+  Hal     time: 7.15654 32.9156
+  Mpole   time: 2.14232 9.85334
+  Induce  time: 7.99277 36.7617
+  Polar   time: 4.42403 20.3477
+  Total   time: 21.7421
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 22.653     | 22.653     | 22.653     |   0.0 | 99.80
-Bond    | 0.014323   | 0.014323   | 0.014323   |   0.0 |  0.06
+Pair    | 21.742     | 21.742     | 21.742     |   0.0 | 99.78
+Bond    | 0.014806   | 0.014806   | 0.014806   |   0.0 |  0.07
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0035064  | 0.0035064  | 0.0035064  |   0.0 |  0.02
-Output  | 0.024558   | 0.024558   | 0.024558   |   0.0 |  0.11
-Modify  | 0.002901   | 0.002901   | 0.002901   |   0.0 |  0.01
-Other   |            | 0.0006384  |            |       |  0.00
+Comm    | 0.0035774  | 0.0035774  | 0.0035774  |   0.0 |  0.02
+Output  | 0.026947   | 0.026947   | 0.026947   |   0.0 |  0.12
+Modify  | 0.0028419  | 0.0028419  | 0.0028419  |   0.0 |  0.01
+Other   |            | 0.0007034  |            |       |  0.00
 
 Nlocal:           9737 ave        9737 max        9737 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -159,4 +159,4 @@ Ave neighs/atom = 579.16155
 Ave special neighs/atom = 3.1364897
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:25
+Total wall time: 0:00:24
diff --git a/examples/amoeba/log.ubi.1.test b/examples/amoeba/log.ubi.1.test
deleted file mode 100644
index f0c387e50b..0000000000
--- a/examples/amoeba/log.ubi.1.test
+++ /dev/null
@@ -1,162 +0,0 @@
-LAMMPS (24 Mar 2022)
-# solvated ubiquitin molecule with AMOEBA force field
-
-units           real
-boundary        p p p
-atom_modify     sort 0 0.0
-
-atom_style      amoeba
-
-bond_style      class2
-angle_style     amoeba
-dihedral_style  fourier
-improper_style  amoeba
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-fix             pit all amoeba/pitorsion
-fix_modify      pit energy yes
-fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
-fix_modify      bit energy yes
-
-# read data file
-
-read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
-Reading data file ...
-  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  9737 atoms
-  scanning bonds ...
-  4 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  scanning dihedrals ...
-  18 = max dihedrals/atom
-  scanning impropers ...
-  3 = max impropers/atom
-  reading bonds ...
-  6908 bonds
-  reading angles ...
-  5094 angles
-  reading dihedrals ...
-  3297 dihedrals
-  reading impropers ...
-  651 impropers
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     4 = max # of 1-2 neighbors
-     9 = max # of 1-3 neighbors
-    19 = max # of 1-4 neighbors
-    21 = max # of special neighbors
-  special bonds CPU = 0.004 seconds
-  read_data CPU = 0.082 seconds
-
-pair_style      amoeba
-pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     4 = max # of 1-2 neighbors
-     9 = max # of 1-3 neighbors
-    19 = max # of 1-4 neighbors
-    58 = max # of 1-5 neighbors
-    21 = max # of special neighbors
-  special bonds CPU = 0.006 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.ubi id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix            1 all nve
-
-thermo         1
-run            10
-AMOEBA/HIPPO force field settings
-  hal: cut 12 taper 10.8 vscale 0 0 1 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7, bins = 8 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 3196
-Per MPI rank memory allocation (min/avg/max) = 260.4 | 260.4 | 260.4 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
-         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
-         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
-         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
-         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
-         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
-         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
-         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
-         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
-         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
-        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
-Loop time of 21.791 on 1 procs for 10 steps with 9737 atoms
-
-Performance: 0.040 ns/day, 605.307 hours/ns, 0.459 timesteps/s
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.0264311 0.00121566
-  Hal     time: 7.15654 32.9156
-  Mpole   time: 2.14232 9.85334
-  Induce  time: 7.99277 36.7617
-  Polar   time: 4.42403 20.3477
-  Total   time: 21.7421
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 21.742     | 21.742     | 21.742     |   0.0 | 99.78
-Bond    | 0.014806   | 0.014806   | 0.014806   |   0.0 |  0.07
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0035774  | 0.0035774  | 0.0035774  |   0.0 |  0.02
-Output  | 0.026947   | 0.026947   | 0.026947   |   0.0 |  0.12
-Modify  | 0.0028419  | 0.0028419  | 0.0028419  |   0.0 |  0.01
-Other   |            | 0.0007034  |            |       |  0.00
-
-Nlocal:           9737 ave        9737 max        9737 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:          31511 ave       31511 max       31511 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:     5.6393e+06 ave  5.6393e+06 max  5.6393e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 5639296
-Ave neighs/atom = 579.16155
-Ave special neighs/atom = 3.1364897
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:24
diff --git a/examples/amoeba/log.ubi.32 b/examples/amoeba/log.ubi.32
index 6a21c3cb16..b0bc4b381e 100644
--- a/examples/amoeba/log.ubi.32
+++ b/examples/amoeba/log.ubi.32
@@ -15,15 +15,16 @@ improper_style  amoeba
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
 fix             pit all amoeba/pitorsion
 fix_modify      pit energy yes
 fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
 fix_modify      bit energy yes
 
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+# read data file
 
-#read_data       data.ubiquitin fix amtype NULL "Tinker Types"
 read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
 Reading data file ...
   orthogonal box = (0 0 0) to (54.99 41.91 41.91)
@@ -54,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     21 = max # of special neighbors
   special bonds CPU = 0.002 seconds
-  read_data CPU = 0.125 seconds
+  read_data CPU = 0.112 seconds
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
@@ -109,7 +110,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 3196
-Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.49 | 27.59 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 73.46 | 73.76 | 74.86 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
          1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
@@ -121,31 +122,30 @@ Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.49 | 27.59 Mbytes
          7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
          8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
          9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0350369 0.0194083
-  Hal    time: 0.274414 15.2009
-  Mpole  time: 0.209885 11.6263
-  Induce time: 1.00414 55.6234
-  Polar  time: 0.281769 15.6083
-  Total  time: 1.80525
-
         10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
-Loop time of 1.82311 on 32 procs for 10 steps with 9737 atoms
+Loop time of 1.51355 on 32 procs for 10 steps with 9737 atoms
 
-Performance: 0.474 ns/day, 50.642 hours/ns, 5.485 timesteps/s
-99.1% CPU use with 32 MPI tasks x no OpenMP threads
+Performance: 0.571 ns/day, 42.043 hours/ns, 6.607 timesteps/s
+99.5% CPU use with 32 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.0221241 0.0147382
+  Hal     time: 0.27487 18.3107
+  Mpole   time: 0.1964 13.0833
+  Induce  time: 0.743514 49.5298
+  Polar   time: 0.264231 17.602
+  Total   time: 1.50114
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.805      | 1.8057     | 1.8065     |   0.0 | 99.05
-Bond    | 0.00027    | 0.00076775 | 0.0023491  |   0.0 |  0.04
+Pair    | 1.5006     | 1.5014     | 1.5026     |   0.1 | 99.20
+Bond    | 0.00023121 | 0.0006371  | 0.002095   |   0.0 |  0.04
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0098412  | 0.011853   | 0.013048   |   0.8 |  0.65
-Output  | 0.0038478  | 0.0041268  | 0.0045236  |   0.2 |  0.23
-Modify  | 0.00019451 | 0.00034384 | 0.00063207 |   0.0 |  0.02
-Other   |            | 0.0003186  |            |       |  0.02
+Comm    | 0.0060146  | 0.008046   | 0.0092638  |   1.0 |  0.53
+Output  | 0.0028415  | 0.0030424  | 0.003441   |   0.2 |  0.20
+Modify  | 0.00011709 | 0.00019911 | 0.00036104 |   0.0 |  0.01
+Other   |            | 0.0002509  |            |       |  0.02
 
 Nlocal:        304.281 ave         326 max         273 min
 Histogram: 1 1 0 5 2 8 3 6 4 2
@@ -159,4 +159,4 @@ Ave neighs/atom = 579.16155
 Ave special neighs/atom = 3.1364897
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:02
+Total wall time: 0:00:01
diff --git a/examples/amoeba/log.ubi.32.test b/examples/amoeba/log.ubi.32.test
deleted file mode 100644
index b0bc4b381e..0000000000
--- a/examples/amoeba/log.ubi.32.test
+++ /dev/null
@@ -1,162 +0,0 @@
-LAMMPS (24 Mar 2022)
-# solvated ubiquitin molecule with AMOEBA force field
-
-units           real
-boundary        p p p
-atom_modify     sort 0 0.0
-
-atom_style      amoeba
-
-bond_style      class2
-angle_style     amoeba
-dihedral_style  fourier
-improper_style  amoeba
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-fix             pit all amoeba/pitorsion
-fix_modify      pit energy yes
-fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
-fix_modify      bit energy yes
-
-# read data file
-
-read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
-Reading data file ...
-  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
-  4 by 2 by 4 MPI processor grid
-  reading atoms ...
-  9737 atoms
-  scanning bonds ...
-  4 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  scanning dihedrals ...
-  18 = max dihedrals/atom
-  scanning impropers ...
-  3 = max impropers/atom
-  reading bonds ...
-  6908 bonds
-  reading angles ...
-  5094 angles
-  reading dihedrals ...
-  3297 dihedrals
-  reading impropers ...
-  651 impropers
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     4 = max # of 1-2 neighbors
-     9 = max # of 1-3 neighbors
-    19 = max # of 1-4 neighbors
-    21 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-  read_data CPU = 0.112 seconds
-
-pair_style      amoeba
-pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     4 = max # of 1-2 neighbors
-     9 = max # of 1-3 neighbors
-    19 = max # of 1-4 neighbors
-    58 = max # of 1-5 neighbors
-    21 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.ubi id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix            1 all nve
-
-thermo         1
-run            10
-AMOEBA/HIPPO force field settings
-  hal: cut 12 taper 10.8 vscale 0 0 1 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7, bins = 8 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 3196
-Per MPI rank memory allocation (min/avg/max) = 73.46 | 73.76 | 74.86 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
-         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
-         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
-         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
-         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
-         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
-         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
-         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
-         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
-         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
-        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
-Loop time of 1.51355 on 32 procs for 10 steps with 9737 atoms
-
-Performance: 0.571 ns/day, 42.043 hours/ns, 6.607 timesteps/s
-99.5% CPU use with 32 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.0221241 0.0147382
-  Hal     time: 0.27487 18.3107
-  Mpole   time: 0.1964 13.0833
-  Induce  time: 0.743514 49.5298
-  Polar   time: 0.264231 17.602
-  Total   time: 1.50114
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.5006     | 1.5014     | 1.5026     |   0.1 | 99.20
-Bond    | 0.00023121 | 0.0006371  | 0.002095   |   0.0 |  0.04
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0060146  | 0.008046   | 0.0092638  |   1.0 |  0.53
-Output  | 0.0028415  | 0.0030424  | 0.003441   |   0.2 |  0.20
-Modify  | 0.00011709 | 0.00019911 | 0.00036104 |   0.0 |  0.01
-Other   |            | 0.0002509  |            |       |  0.02
-
-Nlocal:        304.281 ave         326 max         273 min
-Histogram: 1 1 0 5 2 8 3 6 4 2
-Nghost:        7618.59 ave        7678 max        7545 min
-Histogram: 1 1 4 4 5 5 2 2 4 4
-Neighs:         176228 ave      204476 max      149390 min
-Histogram: 3 3 3 2 6 2 5 4 2 2
-
-Total # of neighbors = 5639296
-Ave neighs/atom = 579.16155
-Ave special neighs/atom = 3.1364897
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/amoeba/log.water_box.amoeba.1 b/examples/amoeba/log.water_box.amoeba.1
index f8f887d800..8f81eaaf42 100644
--- a/examples/amoeba/log.water_box.amoeba.1
+++ b/examples/amoeba/log.water_box.amoeba.1
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.011 seconds
+  read_data CPU = 0.012 seconds
 
 # force field
 
@@ -96,7 +96,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 58.28 | 58.28 | 58.28 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
         10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
@@ -108,31 +108,30 @@ Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
         70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
         80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
         90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0251099 0.000637177
-  Hal    time: 0.924614 2.34626
-  Mpole  time: 2.51306 6.37702
-  Induce time: 29.8839 75.8319
-  Polar  time: 6.06136 15.381
-  Total  time: 39.408
-
        100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
-Loop time of 39.4372 on 1 procs for 100 steps with 648 atoms
+Loop time of 38.7603 on 1 procs for 100 steps with 648 atoms
 
-Performance: 0.219 ns/day, 109.548 hours/ns, 2.536 timesteps/s
+Performance: 0.223 ns/day, 107.668 hours/ns, 2.580 timesteps/s
 99.6% CPU use with 1 MPI tasks x no OpenMP threads
 
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.0258209 0.000666708
+  Hal     time: 0.889324 2.29628
+  Mpole   time: 2.44816 6.32126
+  Induce  time: 29.4141 75.9487
+  Polar   time: 5.95145 15.3669
+  Total   time: 38.7289
+
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 39.408     | 39.408     | 39.408     |   0.0 | 99.93
-Bond    | 0.0033709  | 0.0033709  | 0.0033709  |   0.0 |  0.01
-Neigh   | 0.0054251  | 0.0054251  | 0.0054251  |   0.0 |  0.01
-Comm    | 0.0035919  | 0.0035919  | 0.0035919  |   0.0 |  0.01
-Output  | 0.014523   | 0.014523   | 0.014523   |   0.0 |  0.04
-Modify  | 0.00095298 | 0.00095298 | 0.00095298 |   0.0 |  0.00
-Other   |            | 0.001005   |            |       |  0.00
+Pair    | 38.729     | 38.729     | 38.729     |   0.0 | 99.92
+Bond    | 0.003226   | 0.003226   | 0.003226   |   0.0 |  0.01
+Neigh   | 0.0054679  | 0.0054679  | 0.0054679  |   0.0 |  0.01
+Comm    | 0.0036497  | 0.0036497  | 0.0036497  |   0.0 |  0.01
+Output  | 0.01663    | 0.01663    | 0.01663    |   0.0 |  0.04
+Modify  | 0.00088965 | 0.00088965 | 0.00088965 |   0.0 |  0.00
+Other   |            | 0.001155   |            |       |  0.00
 
 Nlocal:            648 ave         648 max         648 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -146,4 +145,4 @@ Ave neighs/atom = 152.07253
 Ave special neighs/atom = 2
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:40
+Total wall time: 0:00:39
diff --git a/examples/amoeba/log.water_box.amoeba.1.test b/examples/amoeba/log.water_box.amoeba.1.test
deleted file mode 100644
index 8f81eaaf42..0000000000
--- a/examples/amoeba/log.water_box.amoeba.1.test
+++ /dev/null
@@ -1,148 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  648 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  432 bonds
-  reading angles ...
-  216 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.012 seconds
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water_box.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  hal: cut 7 taper 6 vscale 0 0 1 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 50 50 50 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 50 50 50
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 9
-  ghost atom cutoff = 9
-  binsize = 4.5, bins = 5 5 5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 58.28 | 58.28 | 58.28 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
-        10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
-        20   143.90097     -2358.3516      70.951764      76.777106      0              0              147.72887     -1933.0976     -7370.463      -7728.4884     -11580.562     -8676.0017     -807.21546      780.4123       2096.7667    
-        30   157.22768     -2375.4639      50.396281      87.108719      0              0              137.505       -1934.7321     -4449.9504     -6946.5881     -7865.3435     -4955.5443     -417.85139     -1004.0926     -36.630383    
-        40   150.92709     -2354.1768      78.484257      53.799494      0              0              132.28375     -1930.8175      353.40845     -939.7978      -4636.1858      475.75837     -1074.4762     -1584.304      -574.27211    
-        50   153.02614     -2388.7287      100.20124      65.814409      0              0              166.01565     -1927.5893      3975.1595      1366.008       426.2343       3887.1078     -1807.1658     -2534.8393     -2118.6912    
-        60   155.01798     -2364.31        92.948309      44.252938      0              0              137.20125     -1928.1435      5793.7978      3521.2541      1421.9416      6110.7678     -1536.937      -2559.5674     -1502.2038    
-        70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
-        80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
-        90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
-       100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
-Loop time of 38.7603 on 1 procs for 100 steps with 648 atoms
-
-Performance: 0.223 ns/day, 107.668 hours/ns, 2.580 timesteps/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.0258209 0.000666708
-  Hal     time: 0.889324 2.29628
-  Mpole   time: 2.44816 6.32126
-  Induce  time: 29.4141 75.9487
-  Polar   time: 5.95145 15.3669
-  Total   time: 38.7289
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 38.729     | 38.729     | 38.729     |   0.0 | 99.92
-Bond    | 0.003226   | 0.003226   | 0.003226   |   0.0 |  0.01
-Neigh   | 0.0054679  | 0.0054679  | 0.0054679  |   0.0 |  0.01
-Comm    | 0.0036497  | 0.0036497  | 0.0036497  |   0.0 |  0.01
-Output  | 0.01663    | 0.01663    | 0.01663    |   0.0 |  0.04
-Modify  | 0.00088965 | 0.00088965 | 0.00088965 |   0.0 |  0.00
-Other   |            | 0.001155   |            |       |  0.00
-
-Nlocal:            648 ave         648 max         648 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:           4290 ave        4290 max        4290 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          98543 ave       98543 max       98543 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 98543
-Ave neighs/atom = 152.07253
-Ave special neighs/atom = 2
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:39
diff --git a/examples/amoeba/log.water_box.amoeba.32 b/examples/amoeba/log.water_box.amoeba.32
index 859e13e229..16a0168dac 100644
--- a/examples/amoeba/log.water_box.amoeba.32
+++ b/examples/amoeba/log.water_box.amoeba.32
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.002 seconds
-  read_data CPU = 0.027 seconds
+  read_data CPU = 0.020 seconds
 
 # force field
 
@@ -55,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
+  special bonds CPU = 0.001 seconds
 
 # thermo output
 
@@ -96,7 +96,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 57.47 | 57.48 | 57.74 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
         10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
@@ -108,31 +108,30 @@ Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
         70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
         80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
         90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0525488 0.00776173
-  Hal    time: 0.037136 0.548518
-  Mpole  time: 0.586998 8.67026
-  Induce time: 5.01628 74.093
-  Polar  time: 1.07725 15.9116
-  Total  time: 6.77025
-
        100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
-Loop time of 6.80378 on 32 procs for 100 steps with 648 atoms
+Loop time of 6.48935 on 32 procs for 100 steps with 648 atoms
 
-Performance: 1.270 ns/day, 18.899 hours/ns, 14.698 timesteps/s
-99.7% CPU use with 32 MPI tasks x no OpenMP threads
+Performance: 1.331 ns/day, 18.026 hours/ns, 15.410 timesteps/s
+99.8% CPU use with 32 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.0357484 0.00553355
+  Hal     time: 0.0364815 0.564704
+  Mpole   time: 0.541384 8.38018
+  Induce  time: 4.89091 75.7073
+  Polar   time: 0.955739 14.794
+  Total   time: 6.46029
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 6.7643     | 6.7717     | 6.779      |   0.2 | 99.53
-Bond    | 0.00031311 | 0.00044449 | 0.00060974 |   0.0 |  0.01
-Neigh   | 0.00039627 | 0.00047385 | 0.00058355 |   0.0 |  0.01
-Comm    | 0.018079   | 0.025388   | 0.03285    |   2.6 |  0.37
-Output  | 0.0036767  | 0.0037103  | 0.0039596  |   0.1 |  0.05
-Modify  | 0.00040095 | 0.00049993 | 0.00061333 |   0.0 |  0.01
-Other   |            | 0.001545   |            |       |  0.02
+Pair    | 6.4536     | 6.4614     | 6.4698     |   0.2 | 99.57
+Bond    | 0.00025488 | 0.00038243 | 0.00051904 |   0.0 |  0.01
+Neigh   | 0.00033789 | 0.00036365 | 0.00040331 |   0.0 |  0.01
+Comm    | 0.013439   | 0.021894   | 0.02956    |   2.9 |  0.34
+Output  | 0.0038126  | 0.0038325  | 0.0040712  |   0.1 |  0.06
+Modify  | 0.00021256 | 0.00028049 | 0.00035212 |   0.0 |  0.00
+Other   |            | 0.001189   |            |       |  0.02
 
 Nlocal:          20.25 ave          26 max          12 min
 Histogram: 1 1 3 1 2 7 3 11 1 2
diff --git a/examples/amoeba/log.water_box.amoeba.32.test b/examples/amoeba/log.water_box.amoeba.32.test
deleted file mode 100644
index 16a0168dac..0000000000
--- a/examples/amoeba/log.water_box.amoeba.32.test
+++ /dev/null
@@ -1,148 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
-  2 by 4 by 4 MPI processor grid
-  reading atoms ...
-  648 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  432 bonds
-  reading angles ...
-  216 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-  read_data CPU = 0.020 seconds
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water_box.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  hal: cut 7 taper 6 vscale 0 0 1 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 50 50 50 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 50 50 50
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 9
-  ghost atom cutoff = 9
-  binsize = 4.5, bins = 5 5 5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 57.47 | 57.48 | 57.74 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
-        10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
-        20   143.90097     -2358.3516      70.951764      76.777106      0              0              147.72887     -1933.0976     -7370.463      -7728.4884     -11580.562     -8676.0017     -807.21546      780.4123       2096.7667    
-        30   157.22768     -2375.4639      50.396281      87.108719      0              0              137.505       -1934.7321     -4449.9504     -6946.5881     -7865.3435     -4955.5443     -417.85139     -1004.0926     -36.630383    
-        40   150.92709     -2354.1768      78.484257      53.799494      0              0              132.28375     -1930.8175      353.40845     -939.7978      -4636.1858      475.75837     -1074.4762     -1584.304      -574.27211    
-        50   153.02614     -2388.7287      100.20124      65.814409      0              0              166.01565     -1927.5893      3975.1595      1366.008       426.2343       3887.1078     -1807.1658     -2534.8393     -2118.6912    
-        60   155.01798     -2364.31        92.948309      44.252938      0              0              137.20125     -1928.1435      5793.7978      3521.2541      1421.9416      6110.7678     -1536.937      -2559.5674     -1502.2038    
-        70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
-        80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
-        90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
-       100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
-Loop time of 6.48935 on 32 procs for 100 steps with 648 atoms
-
-Performance: 1.331 ns/day, 18.026 hours/ns, 15.410 timesteps/s
-99.8% CPU use with 32 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.0357484 0.00553355
-  Hal     time: 0.0364815 0.564704
-  Mpole   time: 0.541384 8.38018
-  Induce  time: 4.89091 75.7073
-  Polar   time: 0.955739 14.794
-  Total   time: 6.46029
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 6.4536     | 6.4614     | 6.4698     |   0.2 | 99.57
-Bond    | 0.00025488 | 0.00038243 | 0.00051904 |   0.0 |  0.01
-Neigh   | 0.00033789 | 0.00036365 | 0.00040331 |   0.0 |  0.01
-Comm    | 0.013439   | 0.021894   | 0.02956    |   2.9 |  0.34
-Output  | 0.0038126  | 0.0038325  | 0.0040712  |   0.1 |  0.06
-Modify  | 0.00021256 | 0.00028049 | 0.00035212 |   0.0 |  0.00
-Other   |            | 0.001189   |            |       |  0.02
-
-Nlocal:          20.25 ave          26 max          12 min
-Histogram: 1 1 3 1 2 7 3 11 1 2
-Nghost:        1381.97 ave        1413 max        1354 min
-Histogram: 3 5 4 0 6 3 1 4 5 1
-Neighs:        3079.47 ave        4080 max        1858 min
-Histogram: 1 3 1 2 5 6 7 5 0 2
-
-Total # of neighbors = 98543
-Ave neighs/atom = 152.07253
-Ave special neighs/atom = 2
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:06
diff --git a/examples/amoeba/log.water_box.hippo.1 b/examples/amoeba/log.water_box.hippo.1
index a49db65721..ffac98ae05 100644
--- a/examples/amoeba/log.water_box.hippo.1
+++ b/examples/amoeba/log.water_box.hippo.1
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.010 seconds
+  read_data CPU = 0.012 seconds
 
 # force field
 
@@ -98,7 +98,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 57.8 | 57.8 | 57.8 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
         10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
@@ -110,33 +110,32 @@ Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes
         70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
         80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
         90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0130348 0.00133126
-  Repls  time: 1.10221 11.257
-  Disp   time: 0.909199 9.28573
-  Mpole  time: 1.75286 17.9021
-  Induce time: 3.46637 35.4024
-  Polar  time: 2.22081 22.6813
-  Qxfer  time: 0.326863 3.33828
-  Total  time: 9.79136
-
        100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
-Loop time of 9.81706 on 1 procs for 100 steps with 648 atoms
+Loop time of 9.27469 on 1 procs for 100 steps with 648 atoms
 
-Performance: 0.880 ns/day, 27.270 hours/ns, 10.186 timesteps/s
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.932 ns/day, 25.763 hours/ns, 10.782 timesteps/s
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.012403 0.00134127
+  Repulse time: 1.04474 11.2979
+  Disp    time: 0.83125 8.98919
+  Mpole   time: 1.66803 18.0382
+  Induce  time: 3.2846 35.5199
+  Polar   time: 2.12371 22.9659
+  Qxfer   time: 0.282486 3.05482
+  Total   time: 9.24722
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 9.7915     | 9.7915     | 9.7915     |   0.0 | 99.74
-Bond    | 0.0024566  | 0.0024566  | 0.0024566  |   0.0 |  0.03
-Neigh   | 0.0056616  | 0.0056616  | 0.0056616  |   0.0 |  0.06
-Comm    | 0.0022387  | 0.0022387  | 0.0022387  |   0.0 |  0.02
-Output  | 0.013878   | 0.013878   | 0.013878   |   0.0 |  0.14
-Modify  | 0.00062189 | 0.00062189 | 0.00062189 |   0.0 |  0.01
-Other   |            | 0.0007035  |            |       |  0.01
+Pair    | 9.2473     | 9.2473     | 9.2473     |   0.0 | 99.70
+Bond    | 0.0023727  | 0.0023727  | 0.0023727  |   0.0 |  0.03
+Neigh   | 0.0055338  | 0.0055338  | 0.0055338  |   0.0 |  0.06
+Comm    | 0.0021428  | 0.0021428  | 0.0021428  |   0.0 |  0.02
+Output  | 0.016044   | 0.016044   | 0.016044   |   0.0 |  0.17
+Modify  | 0.00059122 | 0.00059122 | 0.00059122 |   0.0 |  0.01
+Other   |            | 0.0006893  |            |       |  0.01
 
 Nlocal:            648 ave         648 max         648 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -150,4 +149,4 @@ Ave neighs/atom = 151.99074
 Ave special neighs/atom = 2
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:10
+Total wall time: 0:00:09
diff --git a/examples/amoeba/log.water_box.hippo.1.test b/examples/amoeba/log.water_box.hippo.1.test
deleted file mode 100644
index ffac98ae05..0000000000
--- a/examples/amoeba/log.water_box.hippo.1.test
+++ /dev/null
@@ -1,152 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  648 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  432 bonds
-  reading angles ...
-  216 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.012 seconds
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water_box.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  repulsion: cut 7 taper 6 rscale 0 0 1 1
-  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
-  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 9
-  ghost atom cutoff = 9
-  binsize = 4.5, bins = 5 5 5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair hippo, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 57.8 | 57.8 | 57.8 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
-        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
-        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
-        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
-        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
-        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
-        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
-        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
-        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
-        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
-       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
-Loop time of 9.27469 on 1 procs for 100 steps with 648 atoms
-
-Performance: 0.932 ns/day, 25.763 hours/ns, 10.782 timesteps/s
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.012403 0.00134127
-  Repulse time: 1.04474 11.2979
-  Disp    time: 0.83125 8.98919
-  Mpole   time: 1.66803 18.0382
-  Induce  time: 3.2846 35.5199
-  Polar   time: 2.12371 22.9659
-  Qxfer   time: 0.282486 3.05482
-  Total   time: 9.24722
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 9.2473     | 9.2473     | 9.2473     |   0.0 | 99.70
-Bond    | 0.0023727  | 0.0023727  | 0.0023727  |   0.0 |  0.03
-Neigh   | 0.0055338  | 0.0055338  | 0.0055338  |   0.0 |  0.06
-Comm    | 0.0021428  | 0.0021428  | 0.0021428  |   0.0 |  0.02
-Output  | 0.016044   | 0.016044   | 0.016044   |   0.0 |  0.17
-Modify  | 0.00059122 | 0.00059122 | 0.00059122 |   0.0 |  0.01
-Other   |            | 0.0006893  |            |       |  0.01
-
-Nlocal:            648 ave         648 max         648 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:           4282 ave        4282 max        4282 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          98490 ave       98490 max       98490 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 98490
-Ave neighs/atom = 151.99074
-Ave special neighs/atom = 2
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:09
diff --git a/examples/amoeba/log.water_box.hippo.32 b/examples/amoeba/log.water_box.hippo.32
index 7686b5fd25..5bf59135a6 100644
--- a/examples/amoeba/log.water_box.hippo.32
+++ b/examples/amoeba/log.water_box.hippo.32
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.002 seconds
-  read_data CPU = 0.027 seconds
+  read_data CPU = 0.020 seconds
 
 # force field
 
@@ -98,7 +98,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 57.03 | 57.04 | 57.3 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
         10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
@@ -110,33 +110,32 @@ Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.08 | 10.34 Mbytes
         70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
         80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
         90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.0225211 0.0138448
-  Repls  time: 0.0710727 4.36919
-  Disp   time: 0.147228 9.05085
-  Mpole  time: 0.271419 16.6855
-  Induce time: 0.760323 46.7408
-  Polar  time: 0.341361 20.9851
-  Qxfer  time: 0.0127489 0.783737
-  Total  time: 1.62668
-
        100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
-Loop time of 1.65072 on 32 procs for 100 steps with 648 atoms
+Loop time of 1.60312 on 32 procs for 100 steps with 648 atoms
 
-Performance: 5.234 ns/day, 4.585 hours/ns, 60.579 timesteps/s
-99.7% CPU use with 32 MPI tasks x no OpenMP threads
+Performance: 5.389 ns/day, 4.453 hours/ns, 62.378 timesteps/s
+99.8% CPU use with 32 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.019742 0.012493
+  Repulse time: 0.0675395 4.27399
+  Disp    time: 0.142632 9.02596
+  Mpole   time: 0.265051 16.7728
+  Induce  time: 0.740525 46.8614
+  Polar   time: 0.332551 21.0442
+  Qxfer   time: 0.0121995 0.772001
+  Total   time: 1.58025
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.6233     | 1.6277     | 1.632      |   0.2 | 98.61
-Bond    | 0.0001841  | 0.00025145 | 0.00041274 |   0.0 |  0.02
-Neigh   | 0.00046301 | 0.00052361 | 0.00059181 |   0.0 |  0.03
-Comm    | 0.013032   | 0.017446   | 0.021961   |   1.7 |  1.06
-Output  | 0.0035779  | 0.0036051  | 0.0038143  |   0.1 |  0.22
-Modify  | 0.00011362 | 0.00018386 | 0.0002631  |   0.0 |  0.01
-Other   |            | 0.0009717  |            |       |  0.06
+Pair    | 1.5773     | 1.5814     | 1.5855     |   0.2 | 98.65
+Bond    | 0.00015755 | 0.00023663 | 0.0003199  |   0.0 |  0.01
+Neigh   | 0.00036065 | 0.00038248 | 0.00042908 |   0.0 |  0.02
+Comm    | 0.01209    | 0.016226   | 0.020477   |   1.7 |  1.01
+Output  | 0.0037797  | 0.0038027  | 0.0040217  |   0.1 |  0.24
+Modify  | 0.00010094 | 0.00013624 | 0.00018983 |   0.0 |  0.01
+Other   |            | 0.0008996  |            |       |  0.06
 
 Nlocal:          20.25 ave          27 max          12 min
 Histogram: 1 1 3 1 6 2 10 4 2 2
diff --git a/examples/amoeba/log.water_box.hippo.32.test b/examples/amoeba/log.water_box.hippo.32.test
deleted file mode 100644
index 5bf59135a6..0000000000
--- a/examples/amoeba/log.water_box.hippo.32.test
+++ /dev/null
@@ -1,152 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
-  2 by 4 by 4 MPI processor grid
-  reading atoms ...
-  648 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  432 bonds
-  reading angles ...
-  216 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-  read_data CPU = 0.020 seconds
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water_box.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  repulsion: cut 7 taper 6 rscale 0 0 1 1
-  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
-  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 9
-  ghost atom cutoff = 9
-  binsize = 4.5, bins = 5 5 5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair hippo, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 57.03 | 57.04 | 57.3 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
-        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
-        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
-        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
-        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
-        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
-        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
-        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
-        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
-        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
-       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
-Loop time of 1.60312 on 32 procs for 100 steps with 648 atoms
-
-Performance: 5.389 ns/day, 4.453 hours/ns, 62.378 timesteps/s
-99.8% CPU use with 32 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.019742 0.012493
-  Repulse time: 0.0675395 4.27399
-  Disp    time: 0.142632 9.02596
-  Mpole   time: 0.265051 16.7728
-  Induce  time: 0.740525 46.8614
-  Polar   time: 0.332551 21.0442
-  Qxfer   time: 0.0121995 0.772001
-  Total   time: 1.58025
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.5773     | 1.5814     | 1.5855     |   0.2 | 98.65
-Bond    | 0.00015755 | 0.00023663 | 0.0003199  |   0.0 |  0.01
-Neigh   | 0.00036065 | 0.00038248 | 0.00042908 |   0.0 |  0.02
-Comm    | 0.01209    | 0.016226   | 0.020477   |   1.7 |  1.01
-Output  | 0.0037797  | 0.0038027  | 0.0040217  |   0.1 |  0.24
-Modify  | 0.00010094 | 0.00013624 | 0.00018983 |   0.0 |  0.01
-Other   |            | 0.0008996  |            |       |  0.06
-
-Nlocal:          20.25 ave          27 max          12 min
-Histogram: 1 1 3 1 6 2 10 4 2 2
-Nghost:        1379.75 ave        1408 max        1345 min
-Histogram: 2 4 1 3 3 4 4 3 2 6
-Neighs:        3077.81 ave        4233 max        1858 min
-Histogram: 1 3 1 4 5 7 6 2 1 2
-
-Total # of neighbors = 98490
-Ave neighs/atom = 151.99074
-Ave special neighs/atom = 2
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/amoeba/log.water_dimer.amoeba.1 b/examples/amoeba/log.water_dimer.amoeba.1
index 869e0c0eff..c982de2d9d 100644
--- a/examples/amoeba/log.water_dimer.amoeba.1
+++ b/examples/amoeba/log.water_dimer.amoeba.1
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.007 seconds
+  read_data CPU = 0.008 seconds
 
 # force field
 
@@ -97,7 +97,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.59 | 49.59 | 49.59 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
         10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
@@ -109,31 +109,30 @@ Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
         70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
         80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
         90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000126119 0.0205557
-  Hal    time: 0.000487693 7.94875
-  Mpole  time: 0.00066233 10.7951
-  Induce time: 0.00328101 53.4761
-  Polar  time: 0.0015627 25.4699
-  Total  time: 0.00613547
-
        100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
-Loop time of 0.00720187 on 1 procs for 100 steps with 6 atoms
+Loop time of 0.00655818 on 1 procs for 100 steps with 6 atoms
 
-Performance: 1199.688 ns/day, 0.020 hours/ns, 13885.283 timesteps/s
-83.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 1317.439 ns/day, 0.018 hours/ns, 15248.138 timesteps/s
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000126483 0.0233682
+  Hal     time: 0.000471055 8.70292
+  Mpole   time: 0.000619314 11.4421
+  Induce  time: 0.00270856 50.0417
+  Polar   time: 0.00147122 27.1814
+  Total   time: 0.00541261
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0062208  | 0.0062208  | 0.0062208  |   0.0 | 86.38
-Bond    | 0.00010381 | 0.00010381 | 0.00010381 |   0.0 |  1.44
+Pair    | 0.005443   | 0.005443   | 0.005443   |   0.0 | 83.00
+Bond    | 9.6579e-05 | 9.6579e-05 | 9.6579e-05 |   0.0 |  1.47
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.4955e-05 | 1.4955e-05 | 1.4955e-05 |   0.0 |  0.21
-Output  | 0.00075216 | 0.00075216 | 0.00075216 |   0.0 | 10.44
-Modify  | 4.5409e-05 | 4.5409e-05 | 4.5409e-05 |   0.0 |  0.63
-Other   |            | 6.472e-05  |            |       |  0.90
+Comm    | 1.7434e-05 | 1.7434e-05 | 1.7434e-05 |   0.0 |  0.27
+Output  | 0.0008951  | 0.0008951  | 0.0008951  |   0.0 | 13.65
+Modify  | 5.161e-05  | 5.161e-05  | 5.161e-05  |   0.0 |  0.79
+Other   |            | 5.444e-05  |            |       |  0.83
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_dimer.amoeba.1.test b/examples/amoeba/log.water_dimer.amoeba.1.test
deleted file mode 100644
index c982de2d9d..0000000000
--- a/examples/amoeba/log.water_dimer.amoeba.1.test
+++ /dev/null
@@ -1,149 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water dimer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  6 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  4 bonds
-  reading angles ...
-  2 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  hal: cut 10 taper 8 vscale 0 0 1 1
-  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
-  polar: cut 10 aewald 0
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 1 1 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 49.59 | 49.59 | 49.59 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
-        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
-        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
-        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
-        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
-        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
-        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
-        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
-        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
-        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
-       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
-Loop time of 0.00655818 on 1 procs for 100 steps with 6 atoms
-
-Performance: 1317.439 ns/day, 0.018 hours/ns, 15248.138 timesteps/s
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000126483 0.0233682
-  Hal     time: 0.000471055 8.70292
-  Mpole   time: 0.000619314 11.4421
-  Induce  time: 0.00270856 50.0417
-  Polar   time: 0.00147122 27.1814
-  Total   time: 0.00541261
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.005443   | 0.005443   | 0.005443   |   0.0 | 83.00
-Bond    | 9.6579e-05 | 9.6579e-05 | 9.6579e-05 |   0.0 |  1.47
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.7434e-05 | 1.7434e-05 | 1.7434e-05 |   0.0 |  0.27
-Output  | 0.0008951  | 0.0008951  | 0.0008951  |   0.0 | 13.65
-Modify  | 5.161e-05  | 5.161e-05  | 5.161e-05  |   0.0 |  0.79
-Other   |            | 5.444e-05  |            |       |  0.83
-
-Nlocal:              6 ave           6 max           6 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:             15 ave          15 max          15 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 15
-Ave neighs/atom = 2.5
-Ave special neighs/atom = 2
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_dimer.amoeba.4 b/examples/amoeba/log.water_dimer.amoeba.4
index e5396339d9..026fcfdbcc 100644
--- a/examples/amoeba/log.water_dimer.amoeba.4
+++ b/examples/amoeba/log.water_dimer.amoeba.4
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -55,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
+  special bonds CPU = 0.000 seconds
 
 # thermo output
 
@@ -97,7 +97,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.61 | 49.75 | 49.88 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
         10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
@@ -109,31 +109,30 @@ Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
         70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
         80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
         90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000562834 0.0392455
-  Hal    time: 0.000119032 0.829992
-  Mpole  time: 0.000759989 5.29928
-  Induce time: 0.0118027 82.2984
-  Polar  time: 0.00108262 7.54891
-  Total  time: 0.0143414
-
        100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
-Loop time of 0.0169266 on 4 procs for 100 steps with 6 atoms
+Loop time of 0.0167554 on 4 procs for 100 steps with 6 atoms
 
-Performance: 510.439 ns/day, 0.047 hours/ns, 5907.863 timesteps/s
-99.7% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 515.654 ns/day, 0.047 hours/ns, 5968.213 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000555846 0.0390251
+  Hal     time: 0.000129733 0.910835
+  Mpole   time: 0.000783914 5.50375
+  Induce  time: 0.0115771 81.2811
+  Polar   time: 0.00118294 8.30522
+  Total   time: 0.0142433
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.014229   | 0.01457    | 0.014803   |   0.2 | 86.08
-Bond    | 1.311e-05  | 4.1295e-05 | 6.8411e-05 |   0.0 |  0.24
+Pair    | 0.013911   | 0.014439   | 0.0147     |   0.3 | 86.18
+Bond    | 1.196e-05  | 4.4667e-05 | 8.5848e-05 |   0.0 |  0.27
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00067827 | 0.0008315  | 0.0011965  |   0.0 |  4.91
-Output  | 0.00094515 | 0.0010124  | 0.0011247  |   0.2 |  5.98
-Modify  | 2.1384e-05 | 4.0305e-05 | 5.4006e-05 |   0.0 |  0.24
-Other   |            | 0.0004309  |            |       |  2.55
+Comm    | 0.00060682 | 0.00082002 | 0.001342   |   0.0 |  4.89
+Output  | 0.00098235 | 0.0010281  | 0.0011458  |   0.2 |  6.14
+Modify  | 2.2946e-05 | 3.473e-05  | 4.2983e-05 |   0.0 |  0.21
+Other   |            | 0.0003885  |            |       |  2.32
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.water_dimer.amoeba.4.test b/examples/amoeba/log.water_dimer.amoeba.4.test
deleted file mode 100644
index 026fcfdbcc..0000000000
--- a/examples/amoeba/log.water_dimer.amoeba.4.test
+++ /dev/null
@@ -1,149 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water dimer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
-  2 by 1 by 2 MPI processor grid
-  reading atoms ...
-  6 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  4 bonds
-  reading angles ...
-  2 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.009 seconds
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  hal: cut 10 taper 8 vscale 0 0 1 1
-  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
-  polar: cut 10 aewald 0
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 1 1 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 49.61 | 49.75 | 49.88 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
-        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
-        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
-        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
-        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
-        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
-        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
-        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
-        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
-        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
-       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
-Loop time of 0.0167554 on 4 procs for 100 steps with 6 atoms
-
-Performance: 515.654 ns/day, 0.047 hours/ns, 5968.213 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000555846 0.0390251
-  Hal     time: 0.000129733 0.910835
-  Mpole   time: 0.000783914 5.50375
-  Induce  time: 0.0115771 81.2811
-  Polar   time: 0.00118294 8.30522
-  Total   time: 0.0142433
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.013911   | 0.014439   | 0.0147     |   0.3 | 86.18
-Bond    | 1.196e-05  | 4.4667e-05 | 8.5848e-05 |   0.0 |  0.27
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00060682 | 0.00082002 | 0.001342   |   0.0 |  4.89
-Output  | 0.00098235 | 0.0010281  | 0.0011458  |   0.2 |  6.14
-Modify  | 2.2946e-05 | 3.473e-05  | 4.2983e-05 |   0.0 |  0.21
-Other   |            | 0.0003885  |            |       |  2.32
-
-Nlocal:            1.5 ave           3 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:            4.5 ave           6 max           3 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:           3.75 ave          12 max           0 min
-Histogram: 2 0 1 0 0 0 0 0 0 1
-
-Total # of neighbors = 15
-Ave neighs/atom = 2.5
-Ave special neighs/atom = 2
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_dimer.hippo.1 b/examples/amoeba/log.water_dimer.hippo.1
index 313c462c72..7ec0d856e7 100644
--- a/examples/amoeba/log.water_dimer.hippo.1
+++ b/examples/amoeba/log.water_dimer.hippo.1
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.007 seconds
+  read_data CPU = 0.008 seconds
 
 # force field
 
@@ -99,7 +99,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.15 | 49.15 | 49.15 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
         10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
@@ -111,33 +111,32 @@ Per MPI rank memory allocation (min/avg/max) = 9.855 | 9.855 | 9.855 Mbytes
         70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
         80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
         90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000114914 0.0215289
-  Repls  time: 0.000617533 11.5693
-  Disp   time: 0.000365952 6.85603
-  Mpole  time: 0.000944495 17.6949
-  Induce time: 0.00199722 37.4176
-  Polar  time: 0.0011473 21.4944
-  Qxfer  time: 0.000145366 2.7234
-  Total  time: 0.00533767
-
        100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
-Loop time of 0.0063791 on 1 procs for 100 steps with 6 atoms
+Loop time of 0.00568827 on 1 procs for 100 steps with 6 atoms
 
-Performance: 1354.423 ns/day, 0.018 hours/ns, 15676.190 timesteps/s
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 1518.916 ns/day, 0.016 hours/ns, 17580.041 timesteps/s
+76.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.00011293 0.024348
+  Repulse time: 0.000604058 13.0236
+  Disp    time: 0.000336908 7.26382
+  Mpole   time: 0.000853828 18.4087
+  Induce  time: 0.00158723 34.2211
+  Polar   time: 0.000996193 21.4782
+  Qxfer   time: 0.000142246 3.06686
+  Total   time: 0.00463817
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.005435   | 0.005435   | 0.005435   |   0.0 | 85.20
-Bond    | 8.7439e-05 | 8.7439e-05 | 8.7439e-05 |   0.0 |  1.37
+Pair    | 0.0046663  | 0.0046663  | 0.0046663  |   0.0 | 82.03
+Bond    | 7.8168e-05 | 7.8168e-05 | 7.8168e-05 |   0.0 |  1.37
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.447e-05  | 1.447e-05  | 1.447e-05  |   0.0 |  0.23
-Output  | 0.00073302 | 0.00073302 | 0.00073302 |   0.0 | 11.49
-Modify  | 4.6662e-05 | 4.6662e-05 | 4.6662e-05 |   0.0 |  0.73
-Other   |            | 6.248e-05  |            |       |  0.98
+Comm    | 1.3206e-05 | 1.3206e-05 | 1.3206e-05 |   0.0 |  0.23
+Output  | 0.00084402 | 0.00084402 | 0.00084402 |   0.0 | 14.84
+Modify  | 3.8896e-05 | 3.8896e-05 | 3.8896e-05 |   0.0 |  0.68
+Other   |            | 4.77e-05   |            |       |  0.84
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_dimer.hippo.1.test b/examples/amoeba/log.water_dimer.hippo.1.test
deleted file mode 100644
index 7ec0d856e7..0000000000
--- a/examples/amoeba/log.water_dimer.hippo.1.test
+++ /dev/null
@@ -1,153 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water dimer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  6 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  4 bonds
-  reading angles ...
-  2 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  repulsion: cut 10 taper 8 rscale 0 0 1 1
-  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
-  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
-  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
-  polar: cut 10 aewald 0
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 1 1 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair hippo, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 49.15 | 49.15 | 49.15 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
-        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
-        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
-        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
-        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
-        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
-        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
-        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
-        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
-        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
-       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
-Loop time of 0.00568827 on 1 procs for 100 steps with 6 atoms
-
-Performance: 1518.916 ns/day, 0.016 hours/ns, 17580.041 timesteps/s
-76.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.00011293 0.024348
-  Repulse time: 0.000604058 13.0236
-  Disp    time: 0.000336908 7.26382
-  Mpole   time: 0.000853828 18.4087
-  Induce  time: 0.00158723 34.2211
-  Polar   time: 0.000996193 21.4782
-  Qxfer   time: 0.000142246 3.06686
-  Total   time: 0.00463817
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0046663  | 0.0046663  | 0.0046663  |   0.0 | 82.03
-Bond    | 7.8168e-05 | 7.8168e-05 | 7.8168e-05 |   0.0 |  1.37
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.3206e-05 | 1.3206e-05 | 1.3206e-05 |   0.0 |  0.23
-Output  | 0.00084402 | 0.00084402 | 0.00084402 |   0.0 | 14.84
-Modify  | 3.8896e-05 | 3.8896e-05 | 3.8896e-05 |   0.0 |  0.68
-Other   |            | 4.77e-05   |            |       |  0.84
-
-Nlocal:              6 ave           6 max           6 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:             15 ave          15 max          15 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 15
-Ave neighs/atom = 2.5
-Ave special neighs/atom = 2
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_dimer.hippo.4 b/examples/amoeba/log.water_dimer.hippo.4
index a56de55964..cd0767ae54 100644
--- a/examples/amoeba/log.water_dimer.hippo.4
+++ b/examples/amoeba/log.water_dimer.hippo.4
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -99,7 +99,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.18 | 49.31 | 49.44 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
         10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
@@ -111,33 +111,32 @@ Per MPI rank memory allocation (min/avg/max) = 9.883 | 10.02 | 10.15 Mbytes
         70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
         80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
         90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000628997 0.0480375
-  Repls  time: 0.000859377 6.5632
-  Disp   time: 0.00015718 1.20041
-  Mpole  time: 0.00153385 11.7143
-  Induce time: 0.0085554 65.339
-  Polar  time: 0.00127985 9.77439
-  Qxfer  time: 7.40915e-05 0.565849
-  Total  time: 0.0130939
-
        100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
-Loop time of 0.0163786 on 4 procs for 100 steps with 6 atoms
+Loop time of 0.0133873 on 4 procs for 100 steps with 6 atoms
 
-Performance: 527.519 ns/day, 0.045 hours/ns, 6105.545 timesteps/s
-98.7% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 645.386 ns/day, 0.037 hours/ns, 7469.744 timesteps/s
+98.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000581606 0.0545512
+  Repulse time: 0.000622984 5.84322
+  Disp    time: 0.000115637 1.0846
+  Mpole   time: 0.000994723 9.32991
+  Induce  time: 0.00737161 69.1413
+  Polar   time: 0.00091816 8.61179
+  Qxfer   time: 5.1997e-05 0.487701
+  Total   time: 0.0106617
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.012747   | 0.013356   | 0.013763   |   0.3 | 81.55
-Bond    | 1.4562e-05 | 5.3301e-05 | 0.00010757 |   0.0 |  0.33
+Pair    | 0.010579   | 0.010896   | 0.011085   |   0.2 | 81.39
+Bond    | 1.3578e-05 | 4.3855e-05 | 7.6592e-05 |   0.0 |  0.33
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00061214 | 0.001076   | 0.0015518  |   1.0 |  6.57
-Output  | 0.0011991  | 0.0013282  | 0.0015124  |   0.3 |  8.11
-Modify  | 2.2511e-05 | 3.8778e-05 | 5.1854e-05 |   0.0 |  0.24
-Other   |            | 0.0005259  |            |       |  3.21
+Comm    | 0.00058533 | 0.00080957 | 0.0011064  |   0.0 |  6.05
+Output  | 0.0011175  | 0.0011761  | 0.0013051  |   0.2 |  8.78
+Modify  | 2.4304e-05 | 3.4805e-05 | 4.2149e-05 |   0.0 |  0.26
+Other   |            | 0.0004266  |            |       |  3.19
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.water_dimer.hippo.4.test b/examples/amoeba/log.water_dimer.hippo.4.test
deleted file mode 100644
index cd0767ae54..0000000000
--- a/examples/amoeba/log.water_dimer.hippo.4.test
+++ /dev/null
@@ -1,153 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water dimer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
-  2 by 1 by 2 MPI processor grid
-  reading atoms ...
-  6 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  4 bonds
-  reading angles ...
-  2 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.009 seconds
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  repulsion: cut 10 taper 8 rscale 0 0 1 1
-  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
-  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
-  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
-  polar: cut 10 aewald 0
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 1 1 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair hippo, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 49.18 | 49.31 | 49.44 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
-        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
-        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
-        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
-        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
-        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
-        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
-        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
-        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
-        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
-       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
-Loop time of 0.0133873 on 4 procs for 100 steps with 6 atoms
-
-Performance: 645.386 ns/day, 0.037 hours/ns, 7469.744 timesteps/s
-98.4% CPU use with 4 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000581606 0.0545512
-  Repulse time: 0.000622984 5.84322
-  Disp    time: 0.000115637 1.0846
-  Mpole   time: 0.000994723 9.32991
-  Induce  time: 0.00737161 69.1413
-  Polar   time: 0.00091816 8.61179
-  Qxfer   time: 5.1997e-05 0.487701
-  Total   time: 0.0106617
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.010579   | 0.010896   | 0.011085   |   0.2 | 81.39
-Bond    | 1.3578e-05 | 4.3855e-05 | 7.6592e-05 |   0.0 |  0.33
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00058533 | 0.00080957 | 0.0011064  |   0.0 |  6.05
-Output  | 0.0011175  | 0.0011761  | 0.0013051  |   0.2 |  8.78
-Modify  | 2.4304e-05 | 3.4805e-05 | 4.2149e-05 |   0.0 |  0.26
-Other   |            | 0.0004266  |            |       |  3.19
-
-Nlocal:            1.5 ave           3 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:            4.5 ave           6 max           3 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:           3.75 ave          12 max           0 min
-Histogram: 2 0 1 0 0 0 0 0 0 1
-
-Total # of neighbors = 15
-Ave neighs/atom = 2.5
-Ave special neighs/atom = 2
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.amoeba.1 b/examples/amoeba/log.water_hexamer.amoeba.1
index af23d3ff82..5cfdcf9338 100644
--- a/examples/amoeba/log.water_hexamer.amoeba.1
+++ b/examples/amoeba/log.water_hexamer.amoeba.1
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.007 seconds
+  read_data CPU = 0.009 seconds
 
 # force field
 
@@ -96,7 +96,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.53 | 49.53 | 49.53 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
         10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
@@ -108,31 +108,30 @@ Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
         70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
         80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
         90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000298703 0.00766228
-  Hal    time: 0.00477252 12.2424
-  Mpole  time: 0.00429886 11.0274
-  Induce time: 0.0189419 48.5895
-  Polar  time: 0.0106573 27.338
-  Total  time: 0.0389836
-
        100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
-Loop time of 0.0403763 on 1 procs for 100 steps with 18 atoms
+Loop time of 0.0438592 on 1 procs for 100 steps with 18 atoms
 
-Performance: 213.987 ns/day, 0.112 hours/ns, 2476.699 timesteps/s
-96.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 196.994 ns/day, 0.122 hours/ns, 2280.022 timesteps/s
+95.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000324764 0.00770058
+  Hal     time: 0.00500441 11.8661
+  Mpole   time: 0.00442974 10.5035
+  Induce  time: 0.0210286 49.8617
+  Polar   time: 0.0113696 26.9588
+  Total   time: 0.042174
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.039062   | 0.039062   | 0.039062   |   0.0 | 96.74
-Bond    | 0.00018661 | 0.00018661 | 0.00018661 |   0.0 |  0.46
+Pair    | 0.042221   | 0.042221   | 0.042221   |   0.0 | 96.26
+Bond    | 0.00021632 | 0.00021632 | 0.00021632 |   0.0 |  0.49
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.665e-05  | 1.665e-05  | 1.665e-05  |   0.0 |  0.04
-Output  | 0.0009741  | 0.0009741  | 0.0009741  |   0.0 |  2.41
-Modify  | 6.7026e-05 | 6.7026e-05 | 6.7026e-05 |   0.0 |  0.17
-Other   |            | 7.005e-05  |            |       |  0.17
+Comm    | 1.6322e-05 | 1.6322e-05 | 1.6322e-05 |   0.0 |  0.04
+Output  | 0.0012472  | 0.0012472  | 0.0012472  |   0.0 |  2.84
+Modify  | 7.9638e-05 | 7.9638e-05 | 7.9638e-05 |   0.0 |  0.18
+Other   |            | 7.889e-05  |            |       |  0.18
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_hexamer.amoeba.1.test b/examples/amoeba/log.water_hexamer.amoeba.1.test
deleted file mode 100644
index 5cfdcf9338..0000000000
--- a/examples/amoeba/log.water_hexamer.amoeba.1.test
+++ /dev/null
@@ -1,148 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water hexamer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  18 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  12 bonds
-  reading angles ...
-  6 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.009 seconds
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  hal: cut 10 taper 8 vscale 0 0 1 1
-  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
-  polar: cut 10 aewald 0
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 1 1 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 49.53 | 49.53 | 49.53 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
-        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
-        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
-        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
-        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
-        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
-        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
-        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
-        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
-        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
-       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
-Loop time of 0.0438592 on 1 procs for 100 steps with 18 atoms
-
-Performance: 196.994 ns/day, 0.122 hours/ns, 2280.022 timesteps/s
-95.1% CPU use with 1 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000324764 0.00770058
-  Hal     time: 0.00500441 11.8661
-  Mpole   time: 0.00442974 10.5035
-  Induce  time: 0.0210286 49.8617
-  Polar   time: 0.0113696 26.9588
-  Total   time: 0.042174
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.042221   | 0.042221   | 0.042221   |   0.0 | 96.26
-Bond    | 0.00021632 | 0.00021632 | 0.00021632 |   0.0 |  0.49
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.6322e-05 | 1.6322e-05 | 1.6322e-05 |   0.0 |  0.04
-Output  | 0.0012472  | 0.0012472  | 0.0012472  |   0.0 |  2.84
-Modify  | 7.9638e-05 | 7.9638e-05 | 7.9638e-05 |   0.0 |  0.18
-Other   |            | 7.889e-05  |            |       |  0.18
-
-Nlocal:             18 ave          18 max          18 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:            153 ave         153 max         153 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 153
-Ave neighs/atom = 8.5
-Ave special neighs/atom = 2
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.amoeba.4 b/examples/amoeba/log.water_hexamer.amoeba.4
index a76513acad..3a27656e78 100644
--- a/examples/amoeba/log.water_hexamer.amoeba.4
+++ b/examples/amoeba/log.water_hexamer.amoeba.4
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -38,8 +38,8 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-  read_data CPU = 0.009 seconds
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.008 seconds
 
 # force field
 
@@ -55,7 +55,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
+  special bonds CPU = 0.000 seconds
 
 # thermo output
 
@@ -97,7 +97,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.56 | 49.56 | 49.56 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
         10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
@@ -109,31 +109,30 @@ Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
         70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
         80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
         90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000875735 0.0198199
-  Hal    time: 0.00136658 3.09288
-  Mpole  time: 0.0042176 9.5454
-  Induce time: 0.0311498 70.4992
-  Polar  time: 0.00655957 14.8458
-  Total  time: 0.0441847
-
        100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
-Loop time of 0.0471312 on 4 procs for 100 steps with 18 atoms
+Loop time of 0.0405754 on 4 procs for 100 steps with 18 atoms
 
-Performance: 183.318 ns/day, 0.131 hours/ns, 2121.739 timesteps/s
+Performance: 212.937 ns/day, 0.113 hours/ns, 2464.547 timesteps/s
 98.9% CPU use with 4 MPI tasks x no OpenMP threads
 
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000756446 0.0198927
+  Hal     time: 0.00120064 3.15739
+  Mpole   time: 0.00338295 8.89637
+  Induce  time: 0.0273688 71.9733
+  Polar   time: 0.00530425 13.9489
+  Total   time: 0.0380263
+
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.044346   | 0.044424   | 0.044557   |   0.0 | 94.26
-Bond    | 9.3929e-05 | 0.00010313 | 0.00011252 |   0.0 |  0.22
+Pair    | 0.03816    | 0.038221   | 0.038312   |   0.0 | 94.20
+Bond    | 7.0759e-05 | 8.5222e-05 | 0.00010449 |   0.0 |  0.21
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00071684 | 0.00091755 | 0.0010385  |   0.0 |  1.95
-Output  | 0.0011333  | 0.0012027  | 0.0013253  |   0.2 |  2.55
-Modify  | 4.2618e-05 | 5.1978e-05 | 6.2018e-05 |   0.0 |  0.11
-Other   |            | 0.0004322  |            |       |  0.92
+Comm    | 0.00065721 | 0.00081724 | 0.00093857 |   0.0 |  2.01
+Output  | 0.0010275  | 0.0010663  | 0.0011758  |   0.2 |  2.63
+Modify  | 3.3884e-05 | 4.422e-05  | 5.7037e-05 |   0.0 |  0.11
+Other   |            | 0.000341   |            |       |  0.84
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/amoeba/log.water_hexamer.amoeba.4.test b/examples/amoeba/log.water_hexamer.amoeba.4.test
deleted file mode 100644
index 3a27656e78..0000000000
--- a/examples/amoeba/log.water_hexamer.amoeba.4.test
+++ /dev/null
@@ -1,149 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water hexamer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
-  2 by 1 by 2 MPI processor grid
-  reading atoms ...
-  18 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  12 bonds
-  reading angles ...
-  6 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  hal: cut 10 taper 8 vscale 0 0 1 1
-  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
-  polar: cut 10 aewald 0
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 1 1 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 49.56 | 49.56 | 49.56 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
-        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
-        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
-        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
-        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
-        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
-        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
-        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
-        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
-        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
-       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
-Loop time of 0.0405754 on 4 procs for 100 steps with 18 atoms
-
-Performance: 212.937 ns/day, 0.113 hours/ns, 2464.547 timesteps/s
-98.9% CPU use with 4 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000756446 0.0198927
-  Hal     time: 0.00120064 3.15739
-  Mpole   time: 0.00338295 8.89637
-  Induce  time: 0.0273688 71.9733
-  Polar   time: 0.00530425 13.9489
-  Total   time: 0.0380263
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.03816    | 0.038221   | 0.038312   |   0.0 | 94.20
-Bond    | 7.0759e-05 | 8.5222e-05 | 0.00010449 |   0.0 |  0.21
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00065721 | 0.00081724 | 0.00093857 |   0.0 |  2.01
-Output  | 0.0010275  | 0.0010663  | 0.0011758  |   0.2 |  2.63
-Modify  | 3.3884e-05 | 4.422e-05  | 5.7037e-05 |   0.0 |  0.11
-Other   |            | 0.000341   |            |       |  0.84
-
-Nlocal:            4.5 ave           6 max           3 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Nghost:           13.5 ave          15 max          12 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Neighs:          38.25 ave          77 max           9 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-
-Total # of neighbors = 153
-Ave neighs/atom = 8.5
-Ave special neighs/atom = 2
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.hippo.1 b/examples/amoeba/log.water_hexamer.hippo.1
index 520fb3e3e0..15d107a11b 100644
--- a/examples/amoeba/log.water_hexamer.hippo.1
+++ b/examples/amoeba/log.water_hexamer.hippo.1
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -98,7 +98,7 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
   AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.1 | 49.1 | 49.1 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
         10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
@@ -110,33 +110,32 @@ Per MPI rank memory allocation (min/avg/max) = 9.804 | 9.804 | 9.804 Mbytes
         70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
         80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
         90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000305988 0.00772963
-  Repls  time: 0.00615705 15.5535
-  Disp   time: 0.00270421 6.83116
-  Mpole  time: 0.00727575 18.3794
-  Induce time: 0.0137304 34.6848
-  Polar  time: 0.00789202 19.9362
-  Qxfer  time: 0.00151645 3.83073
-  Total  time: 0.0395864
-
        100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
-Loop time of 0.0411107 on 1 procs for 100 steps with 18 atoms
+Loop time of 0.0399433 on 1 procs for 100 steps with 18 atoms
 
-Performance: 210.164 ns/day, 0.114 hours/ns, 2432.456 timesteps/s
-94.5% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 216.307 ns/day, 0.111 hours/ns, 2503.548 timesteps/s
+92.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000295019 0.00770171
+  Repulse time: 0.00594736 15.5261
+  Disp    time: 0.00261218 6.81931
+  Mpole   time: 0.0069314 18.095
+  Induce  time: 0.013694 35.7492
+  Polar   time: 0.00744631 19.4392
+  Qxfer   time: 0.001375 3.58954
+  Total   time: 0.0383057
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.039681   | 0.039681   | 0.039681   |   0.0 | 96.52
-Bond    | 0.00018196 | 0.00018196 | 0.00018196 |   0.0 |  0.44
+Pair    | 0.038344   | 0.038344   | 0.038344   |   0.0 | 96.00
+Bond    | 0.00017707 | 0.00017707 | 0.00017707 |   0.0 |  0.44
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.8274e-05 | 1.8274e-05 | 1.8274e-05 |   0.0 |  0.04
-Output  | 0.0010806  | 0.0010806  | 0.0010806  |   0.0 |  2.63
-Modify  | 7.5438e-05 | 7.5438e-05 | 7.5438e-05 |   0.0 |  0.18
-Other   |            | 7.382e-05  |            |       |  0.18
+Comm    | 1.5549e-05 | 1.5549e-05 | 1.5549e-05 |   0.0 |  0.04
+Output  | 0.0012682  | 0.0012682  | 0.0012682  |   0.0 |  3.18
+Modify  | 7.0869e-05 | 7.0869e-05 | 7.0869e-05 |   0.0 |  0.18
+Other   |            | 6.745e-05  |            |       |  0.17
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_hexamer.hippo.1.test b/examples/amoeba/log.water_hexamer.hippo.1.test
deleted file mode 100644
index 15d107a11b..0000000000
--- a/examples/amoeba/log.water_hexamer.hippo.1.test
+++ /dev/null
@@ -1,152 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water hexamer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  18 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  12 bonds
-  reading angles ...
-  6 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.007 seconds
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  repulsion: cut 10 taper 8 rscale 0 0 1 1
-  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
-  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
-  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
-  polar: cut 10 aewald 0
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 1 1 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair hippo, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 49.1 | 49.1 | 49.1 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
-        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
-        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
-        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
-        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
-        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
-        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
-        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
-        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
-        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
-       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
-Loop time of 0.0399433 on 1 procs for 100 steps with 18 atoms
-
-Performance: 216.307 ns/day, 0.111 hours/ns, 2503.548 timesteps/s
-92.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000295019 0.00770171
-  Repulse time: 0.00594736 15.5261
-  Disp    time: 0.00261218 6.81931
-  Mpole   time: 0.0069314 18.095
-  Induce  time: 0.013694 35.7492
-  Polar   time: 0.00744631 19.4392
-  Qxfer   time: 0.001375 3.58954
-  Total   time: 0.0383057
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.038344   | 0.038344   | 0.038344   |   0.0 | 96.00
-Bond    | 0.00017707 | 0.00017707 | 0.00017707 |   0.0 |  0.44
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.5549e-05 | 1.5549e-05 | 1.5549e-05 |   0.0 |  0.04
-Output  | 0.0012682  | 0.0012682  | 0.0012682  |   0.0 |  3.18
-Modify  | 7.0869e-05 | 7.0869e-05 | 7.0869e-05 |   0.0 |  0.18
-Other   |            | 6.745e-05  |            |       |  0.17
-
-Nlocal:             18 ave          18 max          18 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:            153 ave         153 max         153 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 153
-Ave neighs/atom = 8.5
-Ave special neighs/atom = 2
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_hexamer.hippo.4 b/examples/amoeba/log.water_hexamer.hippo.4
index 4800cbd6d5..4b0d913edd 100644
--- a/examples/amoeba/log.water_hexamer.hippo.4
+++ b/examples/amoeba/log.water_hexamer.hippo.4
@@ -12,8 +12,8 @@ dihedral_style  none
 # per-atom properties required by AMOEBA or HIPPO
 
 fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom                 i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
-fix             extra2 all property/atom i_polaxe
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
 
 # read data file
 
@@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.007 seconds
+  read_data CPU = 0.008 seconds
 
 # force field
 
@@ -99,7 +99,7 @@ Neighbor list info ...
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
   AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 49.13 | 49.13 | 49.13 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
         10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
@@ -111,33 +111,32 @@ Per MPI rank memory allocation (min/avg/max) = 9.833 | 9.833 | 9.833 Mbytes
         70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
         80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
         90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
-
-AMEOBA/HIPPO timing info:
-  Init   time: 0.000674024 0.0214167
-  Repls  time: 0.00313927 9.97487
-  Disp   time: 0.000678053 2.15448
-  Mpole  time: 0.00411311 13.0692
-  Induce time: 0.018633 59.2054
-  Polar  time: 0.00385369 12.2449
-  Qxfer  time: 0.000376264 1.19556
-  Total  time: 0.0314718
-
        100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
-Loop time of 0.0345189 on 4 procs for 100 steps with 18 atoms
+Loop time of 0.033787 on 4 procs for 100 steps with 18 atoms
 
-Performance: 250.298 ns/day, 0.096 hours/ns, 2896.962 timesteps/s
-97.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 255.719 ns/day, 0.094 hours/ns, 2959.715 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMEOBA/HIPPO timing breakdown:
+  Init    time: 0.000724905 0.0236438
+  Repulse time: 0.00306516 9.99746
+  Disp    time: 0.000637502 2.07931
+  Mpole   time: 0.00397577 12.9676
+  Induce  time: 0.0181268 59.123
+  Polar   time: 0.00377543 12.3141
+  Qxfer   time: 0.000349256 1.13915
+  Total   time: 0.0306594
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.031394   | 0.031738   | 0.032246   |   0.2 | 91.94
-Bond    | 5.8552e-05 | 7.4876e-05 | 9.4475e-05 |   0.0 |  0.22
+Pair    | 0.030576   | 0.030875   | 0.031306   |   0.2 | 91.38
+Bond    | 6.4191e-05 | 7.956e-05  | 0.0001014  |   0.0 |  0.24
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00068606 | 0.0012736  | 0.0016838  |   1.2 |  3.69
-Output  | 0.00098398 | 0.0010248  | 0.0011389  |   0.2 |  2.97
-Modify  | 3.693e-05  | 4.5649e-05 | 5.4845e-05 |   0.0 |  0.13
-Other   |            | 0.0003625  |            |       |  1.05
+Comm    | 0.00072972 | 0.0012341  | 0.0015501  |   1.0 |  3.65
+Output  | 0.0011293  | 0.0011806  | 0.0012922  |   0.2 |  3.49
+Modify  | 4.0541e-05 | 4.5677e-05 | 5.4304e-05 |   0.0 |  0.14
+Other   |            | 0.0003717  |            |       |  1.10
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/amoeba/log.water_hexamer.hippo.4.test b/examples/amoeba/log.water_hexamer.hippo.4.test
deleted file mode 100644
index 4b0d913edd..0000000000
--- a/examples/amoeba/log.water_hexamer.hippo.4.test
+++ /dev/null
@@ -1,153 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water hexamer with AMOEBA or HIPPO
-
-units           real
-boundary        s s s
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
-  2 by 1 by 2 MPI processor grid
-  reading atoms ...
-  18 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  12 bonds
-  reading angles ...
-  6 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  repulsion: cut 10 taper 8 rscale 0 0 1 1
-  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
-  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
-  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
-  polar: cut 10 aewald 0
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 1 1 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair hippo, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 49.13 | 49.13 | 49.13 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
-        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
-        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
-        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
-        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
-        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
-        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
-        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
-        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
-        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
-       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
-Loop time of 0.033787 on 4 procs for 100 steps with 18 atoms
-
-Performance: 255.719 ns/day, 0.094 hours/ns, 2959.715 timesteps/s
-99.9% CPU use with 4 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000724905 0.0236438
-  Repulse time: 0.00306516 9.99746
-  Disp    time: 0.000637502 2.07931
-  Mpole   time: 0.00397577 12.9676
-  Induce  time: 0.0181268 59.123
-  Polar   time: 0.00377543 12.3141
-  Qxfer   time: 0.000349256 1.13915
-  Total   time: 0.0306594
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.030576   | 0.030875   | 0.031306   |   0.2 | 91.38
-Bond    | 6.4191e-05 | 7.956e-05  | 0.0001014  |   0.0 |  0.24
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00072972 | 0.0012341  | 0.0015501  |   1.0 |  3.65
-Output  | 0.0011293  | 0.0011806  | 0.0012922  |   0.2 |  3.49
-Modify  | 4.0541e-05 | 4.5677e-05 | 5.4304e-05 |   0.0 |  0.14
-Other   |            | 0.0003717  |            |       |  1.10
-
-Nlocal:            4.5 ave           6 max           3 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Nghost:           13.5 ave          15 max          12 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Neighs:          38.25 ave          77 max           9 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-
-Total # of neighbors = 153
-Ave neighs/atom = 8.5
-Ave special neighs/atom = 2
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00

From 3ee209d0314c989203c8f954d90b3c69cdd9c77a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 May 2022 06:35:08 -0400
Subject: [PATCH 208/585] update singularity definition for ubuntu22.04LTS

This now has the changes required to include the openkim-api package
---
 tools/singularity/ubuntu22.04.def | 43 +++++++++++++++----------------
 1 file changed, 21 insertions(+), 22 deletions(-)

diff --git a/tools/singularity/ubuntu22.04.def b/tools/singularity/ubuntu22.04.def
index cf4aa7e175..62a24e81f3 100644
--- a/tools/singularity/ubuntu22.04.def
+++ b/tools/singularity/ubuntu22.04.def
@@ -4,8 +4,8 @@ From: ubuntu:22.04
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
-    apt-get install --no-install-recommends -y software-properties-common
-#    add-apt-repository ppa:openkim/latest
+    apt-get install --no-install-recommends -y software-properties-common gpg gpg-agent
+    add-apt-repository ppa:openkim/latest
     apt-get update
     apt-get upgrade --no-install-recommends -y
     apt-get install --no-install-recommends -y \
@@ -74,29 +74,28 @@ From: ubuntu:22.04
         zstd \
         libyaml-cpp-dev \
         libkim-api-dev \
-        gpg-agent \
-#        openkim-models
+        openkim-models
 
-#    ###########################################################################
-#    # KIM-API
-#    ###########################################################################
-#
-#    # workaround for installing files in /usr/share/doc inside of a container
-#    sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
-#    apt-get install -y libkim-api-doc
-#    sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
-#
-#    # install KIM models
-#    KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
+    ###########################################################################
+    # KIM-API
+    ###########################################################################
+
+    # workaround for installing files in /usr/share/doc inside of a container
+    sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
+    apt-get install -y libkim-api-doc
+    sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
+
+    # install KIM models
+    KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
 #    gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz
 #    gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz
-#
-#    kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
-#    kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
-#    kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
-#    kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
-#    kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
-#    kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
+
+    kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
+    kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
+    kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
+    kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
+    kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
+    kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
 
 
     ###########################################################################

From 0a8b4c514265c478d219876b75cc90ade4ea3677 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Wed, 25 May 2022 15:27:27 +0200
Subject: [PATCH 209/585] Hotfix for triclinic calculations

---
 src/compute_grid_local.cpp | 36 ++++++++++++++++++++++++++++++------
 src/compute_grid_local.h   |  1 +
 2 files changed, 31 insertions(+), 6 deletions(-)

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index a6f3cf29ad..504555a718 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -85,7 +85,6 @@ void ComputeGridLocal::setup()
 
 /* ----------------------------------------------------------------------
    convert global array indexes to box coords
-   for triclinic, these will be lamda coords
 ------------------------------------------------------------------------- */
 
 void ComputeGridLocal::grid2x(int ix, int iy, int iz, double *x)
@@ -93,8 +92,23 @@ void ComputeGridLocal::grid2x(int ix, int iy, int iz, double *x)
   x[0] = ix*delx;
   x[1] = iy*dely;
   x[2] = iz*delz;
+
+  if (triclinic) domain->lamda2x(x, x);
 }
 
+/* ----------------------------------------------------------------------
+   convert global array indexes to lamda coords; for orthorombic
+   cells defaults to grid2x.
+------------------------------------------------------------------------- */
+
+void ComputeGridLocal::grid2lamda(int ix, int iy, int iz, double *x)
+{
+    x[0] = ix*delx;
+    x[1] = iy*dely;
+    x[2] = iz*delz;
+}
+
+
 /* ----------------------------------------------------------------------
    create arrays
 ------------------------------------------------------------------------- */
@@ -240,9 +254,20 @@ void ComputeGridLocal::assign_coords()
 	alocal[igrid][1] = iy;
 	alocal[igrid][2] = iz;
 	double xgrid[3];
-	grid2x(ix, iy, iz, xgrid);
 
-	// ensure gridpoint is not strictly outside subdomain
+    // For triclinic: create gridpoint in lamda coordinates and transform after check.
+    // For orthorombic: create gridpoint in box coordinates.
+
+    if (triclinic)
+    {
+        grid2lamda(ix, iy, iz, xgrid);
+    }
+    else
+    {
+        grid2x(ix, iy, iz, xgrid);
+    }
+
+	// Ensure gridpoint is not strictly outside subdomain.
     // There have been some problem with a gridpoint being something like 2e-17 outside of the subdomain,
     // thus the EPISLON check.
       if ((sublo[0]-xgrid[0]) > EPSILON || (xgrid[0]-subhi[0]) > EPSILON  ||
@@ -252,11 +277,10 @@ void ComputeGridLocal::assign_coords()
           error->one(FLERR,"Invalid gridpoint position in compute grid/local");
       }
 
-
 	// convert lamda to x, y, z, after sudomain check
-	
+
 	if (triclinic) domain->lamda2x(xgrid, xgrid);
-	
+
 	alocal[igrid][3] = xgrid[0];
 	alocal[igrid][4] = xgrid[1];
 	alocal[igrid][5] = xgrid[2];
diff --git a/src/compute_grid_local.h b/src/compute_grid_local.h
index b3d2f4cd94..79a5ea765d 100644
--- a/src/compute_grid_local.h
+++ b/src/compute_grid_local.h
@@ -49,6 +49,7 @@ class ComputeGridLocal : public Compute {
   void allocate();                     // create arrays
   void deallocate();                   // free arrays
   void grid2x(int, int, int, double*); // convert global indices to coordinates
+  void grid2lamda(int, int, int, double*); // convert global indices to lamda coordinates
   void set_grid_global();              // set global grid
   void set_grid_local();               // set bounds for local grid
   void assign_coords();                // assign coords for grid

From f6680861a087e3b7b36eba1af31e7c2ceaf219fe Mon Sep 17 00:00:00 2001
From: Yury Lysogorskiy <yura.lysogorskii@gmail.com>
Date: Wed, 25 May 2022 17:27:12 +0200
Subject: [PATCH 210/585] BUGFIX: bad array length: initialize maximum number
 of neighbours with max_jnum=0

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

diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp
index 11e8a659a5..199bfe64ab 100644
--- a/src/ML-PACE/pair_pace.cpp
+++ b/src/ML-PACE/pair_pace.cpp
@@ -155,7 +155,7 @@ void PairPACE::compute(int eflag, int vflag)
   //       they are disregarded anyway
 
   //determine the maximum number of neighbours
-  int max_jnum = -1;
+  int max_jnum = 0;
   int nei = 0;
   for (ii = 0; ii < list->inum; ii++) {
     i = ilist[ii];

From 2085c10002e1924f2a4f84ac51a2983a3bd11f41 Mon Sep 17 00:00:00 2001
From: Yury Lysogorskiy <yura.lysogorskii@gmail.com>
Date: Wed, 25 May 2022 17:56:24 +0200
Subject: [PATCH 211/585] update version of lib-pace to v.2021.10.25.fix2

---
 cmake/Modules/Packages/ML-PACE.cmake | 4 ++--
 lib/pace/Install.py                  | 5 +++--
 2 files changed, 5 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake
index 9f25c9baa1..04ddeed6f2 100644
--- a/cmake/Modules/Packages/ML-PACE.cmake
+++ b/cmake/Modules/Packages/ML-PACE.cmake
@@ -1,6 +1,6 @@
-set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
+set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
 
-set(PACELIB_MD5 "e0572de57039d4afedefb25707b6ceae" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
+set(PACELIB_MD5 "d1984c9d5bf88715fc20b23dcf95aa12" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
 mark_as_advanced(PACELIB_URL)
 mark_as_advanced(PACELIB_MD5)
 
diff --git a/lib/pace/Install.py b/lib/pace/Install.py
index c59c249657..165b90774e 100644
--- a/lib/pace/Install.py
+++ b/lib/pace/Install.py
@@ -15,7 +15,7 @@ from install_helpers import fullpath, geturl, checkmd5sum
 # settings
 
 thisdir = fullpath('.')
-version = 'v.2021.10.25.fix'
+version = 'v.2021.10.25.fix2'
 
 # known checksums for different PACE versions. used to validate the download.
 checksums = { \
@@ -23,7 +23,8 @@ checksums = { \
         'v.2021.4.9'      : '4db54962fbd6adcf8c18d46e1798ceb5',
         'v.2021.9.28'     : 'f98363bb98adc7295ea63974738c2a1b',
         'v.2021.10.25'    : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc',
-	'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae'
+        'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae',
+        'v.2021.10.25.fix2': 'd1984c9d5bf88715fc20b23dcf95aa12'
         }
 
 

From 1ae62793ebeb62182452935ca45b6e1586c416f0 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Thu, 26 May 2022 13:12:50 +0200
Subject: [PATCH 212/585] src/MANYBODY/pair_sw.h: made read_file(char *)
 virtual to allow overriding

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

diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index 84088926b1..8bae7e5282 100644
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -55,7 +55,7 @@ class PairSW : public Pair {
 
   void settings(int, char **) override;
   virtual void allocate();
-  void read_file(char *);
+  virtual void read_file(char *);
   virtual void setup_params();
   void twobody(Param *, double, double &, int, double &);
   virtual void threebody(Param *, Param *, Param *, double, double, double *, double *, double *,

From 1cfba3d8bbdd418d06c86a01e955e9d678645ea8 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Thu, 26 May 2022 13:21:47 +0200
Subject: [PATCH 213/585] src/MANYBODY/pair_sw_3b_table.h,
 src/MANYBODY/pair_sw_3b_table.cpp: added pair style sw/3b/table which is a
 modification of the SW pair style with tabulated angular potentials

---
 src/MANYBODY/pair_sw_3b_table.cpp | 783 ++++++++++++++++++++++++++++++
 src/MANYBODY/pair_sw_3b_table.h   | 127 +++++
 2 files changed, 910 insertions(+)
 create mode 100644 src/MANYBODY/pair_sw_3b_table.cpp
 create mode 100644 src/MANYBODY/pair_sw_3b_table.h

diff --git a/src/MANYBODY/pair_sw_3b_table.cpp b/src/MANYBODY/pair_sw_3b_table.cpp
new file mode 100644
index 0000000000..d9ef723123
--- /dev/null
+++ b/src/MANYBODY/pair_sw_3b_table.cpp
@@ -0,0 +1,783 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Christoph Scherer (MPIP Mainz)
+   scherer@mpip-mainz.mpg.de
+------------------------------------------------------------------------- */
+
+#include "pair_sw_3b_table.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "table_file_reader.h"
+#include "potential_file_reader.h"
+
+#include <cmath>
+#include <cstring>
+
+
+using namespace LAMMPS_NS;
+
+using MathConst::DEG2RAD;
+using MathConst::MY_PI;
+using MathConst::RAD2DEG;
+
+#define DELTA 4
+
+enum { LINEAR, SPLINE };
+
+#define SMALL 0.001
+#define TINY 1.E-10
+
+/* ---------------------------------------------------------------------- */
+
+PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp)
+{
+  single_enable = 0;
+  restartinfo = 0;
+  one_coeff = 1;
+  manybody_flag = 1;
+  centroidstressflag = CENTROID_NOTAVAIL;
+  unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
+
+  params = nullptr;
+  extended_params = nullptr;
+
+  maxshort = 10;
+  neighshort = nullptr;
+}
+
+/* ----------------------------------------------------------------------
+   check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+PairSW3BTable::~PairSW3BTable()
+{
+  if (copymode) return;
+
+  for (int m = 0; m < nparams; m++) free_param(&extended_params[m]); // free_param will call free_table
+  memory->destroy(params);
+  memory->destroy(extended_params);
+  memory->destroy(elem3param);
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(neighshort);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSW3BTable::compute(int eflag, int vflag)
+{
+  int i,j,k,ii,jj,kk,inum,jnum,jnumm1;
+  int itype,jtype,ktype,ijparam,ikparam,ijkparam;
+  tagint itag,jtag;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,rsq1,rsq2;
+  double delr1[3],delr2[3],fj[3],fk[3];
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  tagint *tag = atom->tag;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  double fxtmp,fytmp,fztmp;
+
+  // loop over full neighbor list of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itag = tag[i];
+    itype = map[type[i]];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    fxtmp = fytmp = fztmp = 0.0;
+
+    // two-body interactions, skip half of them
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    int numshort = 0;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      jtype = map[type[j]];
+      ijparam = elem3param[itype][jtype][jtype];
+      if (rsq >= params[ijparam].cutsq) {
+        continue;
+      } else {
+        neighshort[numshort++] = j;
+        if (numshort >= maxshort) {
+          maxshort += maxshort/2;
+          memory->grow(neighshort,maxshort,"pair:neighshort");
+        }
+      }
+
+      jtag = tag[j];
+      if (itag > jtag) {
+        if ((itag+jtag) % 2 == 0) continue;
+      } else if (itag < jtag) {
+        if ((itag+jtag) % 2 == 1) continue;
+      } else {
+        if (x[j][2] < ztmp) continue;
+        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+      }
+
+      twobody(&params[ijparam],rsq,fpair,eflag,evdwl);
+
+      fxtmp += delx*fpair;
+      fytmp += dely*fpair;
+      fztmp += delz*fpair;
+      f[j][0] -= delx*fpair;
+      f[j][1] -= dely*fpair;
+      f[j][2] -= delz*fpair;
+
+      if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                           evdwl,0.0,fpair,delx,dely,delz);
+    }
+
+    jnumm1 = numshort - 1;
+
+    for (jj = 0; jj < jnumm1; jj++) {
+      j = neighshort[jj];
+      jtype = map[type[j]];
+      ijparam = elem3param[itype][jtype][jtype];
+      delr1[0] = x[j][0] - xtmp;
+      delr1[1] = x[j][1] - ytmp;
+      delr1[2] = x[j][2] - ztmp;
+      rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+
+      double fjxtmp,fjytmp,fjztmp;
+      fjxtmp = fjytmp = fjztmp = 0.0;
+
+      for (kk = jj+1; kk < numshort; kk++) {
+        k = neighshort[kk];
+        ktype = map[type[k]];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
+
+        delr2[0] = x[k][0] - xtmp;
+        delr2[1] = x[k][1] - ytmp;
+        delr2[2] = x[k][2] - ztmp;
+        rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+
+        threebody(&params[ijparam],&params[ikparam],&params[ijkparam], &extended_params[ijkparam],
+                  rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
+
+        fxtmp -= fj[0] + fk[0];
+        fytmp -= fj[1] + fk[1];
+        fztmp -= fj[2] + fk[2];
+        fjxtmp += fj[0];
+        fjytmp += fj[1];
+        fjztmp += fj[2];
+        f[k][0] += fk[0];
+        f[k][1] += fk[1];
+        f[k][2] += fk[2];
+
+        if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
+      }
+      f[j][0] += fjxtmp;
+      f[j][1] += fjytmp;
+      f[j][2] += fjztmp;
+    }
+    f[i][0] += fxtmp;
+    f[i][1] += fytmp;
+    f[i][2] += fztmp;
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSW3BTable::read_file(char *file)
+{
+  memory->sfree(params);
+  params = nullptr;
+  memory->sfree(extended_params);
+  extended_params = nullptr;
+  nparams = maxparam = 0;
+
+  // open file on proc 0
+
+  if (comm->me == 0) {
+    PotentialFileReader reader(lmp, file, "sw", unit_convert_flag);
+    char *line;
+
+    // transparently convert units for supported conversions
+
+    int unit_convert = reader.get_unit_convert();
+    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
+                                                            unit_convert);
+
+    while ((line = reader.next_line(NPARAMS_PER_LINE))) {
+      try {
+        ValueTokenizer values(line);
+
+        std::string iname = values.next_string();
+        std::string jname = values.next_string();
+        std::string kname = values.next_string();
+
+        // ielement,jelement,kelement = 1st args
+        // if all 3 args are in element list, then parse this line
+        // else skip to next entry in file
+        int ielement, jelement, kelement;
+
+        for (ielement = 0; ielement < nelements; ielement++)
+          if (iname == elements[ielement]) break;
+        if (ielement == nelements) continue;
+        for (jelement = 0; jelement < nelements; jelement++)
+          if (jname == elements[jelement]) break;
+        if (jelement == nelements) continue;
+        for (kelement = 0; kelement < nelements; kelement++)
+          if (kname == elements[kelement]) break;
+        if (kelement == nelements) continue;
+
+        // load up parameter settings and error check their values
+
+        if (nparams == maxparam) {
+          maxparam += DELTA;
+          params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+                                              "pair:params");
+          extended_params = (Param_Extension *) memory->srealloc(extended_params,maxparam*sizeof(Param_Extension),
+                                              "pair:extended_params");
+
+          // make certain all addional allocated storage is initialized
+          // to avoid false positives when checking with valgrind
+
+          memset(params + nparams, 0, DELTA*sizeof(Param));
+        }
+
+        params[nparams].ielement = ielement;
+        params[nparams].jelement = jelement;
+        params[nparams].kelement = kelement;
+        params[nparams].epsilon  = values.next_double();
+        params[nparams].sigma    = values.next_double();
+        params[nparams].littlea  = values.next_double();
+        params[nparams].lambda   = values.next_double();
+        params[nparams].gamma    = values.next_double();
+        params[nparams].costheta = values.next_double();
+        params[nparams].biga     = values.next_double();
+        params[nparams].bigb     = values.next_double();
+        params[nparams].powerp   = values.next_double();
+        params[nparams].powerq   = values.next_double();
+        params[nparams].tol      = values.next_double();
+
+        // read parameters of angle table
+        std::string tablename_string = values.next_string();
+        extended_params[nparams].tablenamelength = tablename_string.length()+1;
+        memory->create(extended_params[nparams].tablename, extended_params[nparams].tablenamelength, "extended_params.tablename");
+        for (int x = 0; x < extended_params[nparams].tablenamelength; ++x) { 
+          extended_params[nparams].tablename[x] = tablename_string[x];
+        }
+        std::string keyword_string = values.next_string();
+        extended_params[nparams].keywordlength = keyword_string.length()+1;
+        memory->create(extended_params[nparams].keyword, extended_params[nparams].keywordlength, "extended_params.keyword");
+        for (int x = 0; x < extended_params[nparams].keywordlength; ++x) { 
+          extended_params[nparams].keyword[x] = keyword_string[x];
+        }
+        std::string tablestyle_string = values.next_string();
+        char *tablestyle;
+        memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle");
+        for (int x = 0; x < (tablestyle_string.length()+1); ++x) { 
+          tablestyle[x] = tablestyle_string[x];
+        }                
+        if (strcmp(tablestyle,"linear") == 0) extended_params[nparams].tabstyle = LINEAR;
+        else if (strcmp(tablestyle,"spline") == 0) extended_params[nparams].tabstyle = SPLINE;
+        else error->all(FLERR,"Unknown table style of angle table file");
+        extended_params[nparams].tablength = values.next_int();
+
+      } catch (TokenizerException &e) {
+        error->one(FLERR, e.what());
+      }
+
+      if (unit_convert) {
+        params[nparams].epsilon *= conversion_factor;
+      }
+
+      if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 ||
+          params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 ||
+          params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 ||
+          params[nparams].bigb < 0.0 || params[nparams].powerp < 0.0 ||
+          params[nparams].powerq < 0.0 || params[nparams].tol < 0.0 ||
+          extended_params[nparams].tabstyle < 0.0 || extended_params[nparams].tablength < 0.0)
+        error->one(FLERR,"Illegal Stillinger-Weber parameter");
+
+      nparams++;
+    }
+  }
+
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if (comm->me != 0) {
+    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
+    extended_params = (Param_Extension *) memory->srealloc(extended_params,maxparam*sizeof(Param_Extension), "pair:extended_params");
+  }
+
+  MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
+  MPI_Bcast(extended_params, maxparam*sizeof(Param_Extension), MPI_BYTE, 0, world);
+
+  // for each set of parameters, broadcast table name and keyword and read angle table
+  for (int m = 0; m < nparams; ++m){
+    if (comm->me != 0) {
+      memory->create(extended_params[m].tablename, extended_params[m].tablenamelength, "extended_params.tablename");
+    }
+    MPI_Bcast(&extended_params[m].tablename, extended_params[m].tablenamelength, MPI_CHAR, 0, world);
+    if (comm->me != 0) {
+      memory->create(extended_params[m].keyword, extended_params[m].keywordlength, "extended_params.keyword");
+    }
+    MPI_Bcast(&extended_params[m].keyword, extended_params[m].keywordlength, MPI_CHAR, 0, world);
+
+    // initialize angtable
+    memory->create(extended_params[m].angtable,1,"extended_params:angtable");
+    null_table(extended_params[m].angtable);
+
+    // call read_table to read corresponding tabulated angle file (only called by process 0)
+    if (comm->me == 0) read_table(extended_params[m].angtable,extended_params[m].tablename,extended_params[m].keyword);
+
+    // broadcast read in angtable to all processes
+    bcast_table(extended_params[m].angtable);
+
+    // the following table manipulations are done in all processes
+    // error check on table parameters
+    if (extended_params[m].angtable->ninput <= 1) error->one(FLERR,"Invalid angle table length");
+
+    // error check on parameter range of angle table
+    double alo,ahi;
+    alo = extended_params[m].angtable->afile[0];
+    ahi = extended_params[m].angtable->afile[extended_params[m].angtable->ninput-1];
+    if (fabs(alo-0.0) > TINY || fabs(ahi-180.0) > TINY)
+      error->all(FLERR,"Angle table must range from 0 to 180 degrees");
+
+    // convert theta from degrees to radians
+    for (int i = 0; i < extended_params[m].angtable->ninput; ++i){
+      extended_params[m].angtable->afile[i] *= MY_PI/180.0;
+      extended_params[m].angtable->ffile[i] *= 180.0/MY_PI;
+    }
+
+    // spline read-in table and compute a,e,f vectors within table
+    spline_table(extended_params[m].angtable);
+    // compute_table needs parameter params[m].length for this specific interaction as
+    // read in value length from .sw file can be different from value in angle table file     
+    compute_table(extended_params[m].angtable,extended_params[m].tablength);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSW3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, Param_Extension *extended_paramijk,
+                       double rsq1, double rsq2,
+                       double *delr1, double *delr2,
+                       double *fj, double *fk, int eflag, double &eng)
+{
+  double r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
+  double r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
+  double rinv12,cs,facexp;
+  double ftheta,facradtable,frad1table,frad2table,var;
+  double acosprime,gradj1,gradj2,gradk1,gradk2,fprimetheta;
+
+  r1 = sqrt(rsq1);
+  rinvsq1 = 1.0/rsq1;
+  rainv1 = 1.0/(r1 - paramij->cut);
+  gsrainv1 = paramij->sigma_gamma * rainv1;
+  gsrainvsq1 = gsrainv1*rainv1/r1;
+  expgsrainv1 = exp(gsrainv1);
+
+  r2 = sqrt(rsq2);
+  rinvsq2 = 1.0/rsq2;
+  rainv2 = 1.0/(r2 - paramik->cut);
+  gsrainv2 = paramik->sigma_gamma * rainv2;
+  gsrainvsq2 = gsrainv2*rainv2/r2;
+  expgsrainv2 = exp(gsrainv2);
+
+  facexp = expgsrainv1*expgsrainv2;
+
+  rinv12 = 1.0/(r1*r2);
+  cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
+
+  var = acos(cs);
+
+  // look up energy (f(theta), ftheta) and force (df(theta)/dtheta, fprimetheta) at
+  // angle theta (var) in angle table belonging to parameter set paramijk
+  uf_lookup(extended_paramijk, var, ftheta, fprimetheta);
+
+  acosprime = 1.0 / (sqrt(1 - cs*cs ) );
+
+  facradtable = facexp*ftheta;
+  frad1table = facradtable*gsrainvsq1;
+  frad2table = facradtable*gsrainvsq2;
+  gradj1 = acosprime * cs * rinvsq1  * facexp * fprimetheta;
+  gradj2 = acosprime * rinv12 * facexp * fprimetheta;
+  gradk1 = acosprime * cs * rinvsq2  * facexp * fprimetheta;
+  gradk2 = acosprime * rinv12 * facexp * fprimetheta;
+
+  fj[0] = delr1[0]*(frad1table+gradj1)-delr2[0]*gradj2;
+  fj[1] = delr1[1]*(frad1table+gradj1)-delr2[1]*gradj2;
+  fj[2] = delr1[2]*(frad1table+gradj1)-delr2[2]*gradj2;
+
+  fk[0] = delr2[0]*(frad2table+gradk1)-delr1[0]*gradk2;
+  fk[1] = delr2[1]*(frad2table+gradk1)-delr1[1]*gradk2;
+  fk[2] = delr2[2]*(frad2table+gradk1)-delr1[2]*gradk2;
+
+  if (eflag) eng = facradtable;
+}
+
+/* ----------------------------------------------------------------------
+   read table file, only called by proc 0
+------------------------------------------------------------------------- */
+
+void PairSW3BTable::read_table(Table *tb, char *file, char *keyword)
+{
+  TableFileReader reader(lmp, file, "angle");
+
+  char *line = reader.find_section_start(keyword);
+
+  if (!line) { error->one(FLERR, "Did not find keyword in table file"); }
+
+  // read args on 2nd line of section
+  // allocate table arrays for file values
+
+  line = reader.next_line();
+  param_extract(tb, line);
+  memory->create(tb->afile, tb->ninput, "angle:afile");
+  memory->create(tb->efile, tb->ninput, "angle:efile");
+  memory->create(tb->ffile, tb->ninput, "angle:ffile");
+
+  // read a,e,f table values from file
+
+  int cerror = 0;
+  reader.skip_line();
+  for (int i = 0; i < tb->ninput; i++) {
+    line = reader.next_line(4);
+    try {
+      ValueTokenizer values(line);
+      values.next_int();
+      tb->afile[i] = values.next_double();
+      tb->efile[i] = values.next_double();
+      tb->ffile[i] = values.next_double();
+    } catch (TokenizerException &) {
+      ++cerror;
+    }
+  }
+
+  // warn if data was read incompletely, e.g. columns were missing
+
+  if (cerror)
+    error->warning(FLERR, "{} of {} lines in table incomplete or could not be parsed", cerror,
+                   tb->ninput);
+}
+
+/* ----------------------------------------------------------------------
+   build spline representation of e,f over entire range of read-in table
+   this function sets these values in e2file,f2file
+------------------------------------------------------------------------- */
+
+void PairSW3BTable::spline_table(Table *tb)
+{
+  memory->create(tb->e2file, tb->ninput, "angle:e2file");
+  memory->create(tb->f2file, tb->ninput, "angle:f2file");
+
+  double ep0 = -tb->ffile[0];
+  double epn = -tb->ffile[tb->ninput - 1];
+  spline(tb->afile, tb->efile, tb->ninput, ep0, epn, tb->e2file);
+
+  if (tb->fpflag == 0) {
+    tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->afile[1] - tb->afile[0]);
+    tb->fphi = (tb->ffile[tb->ninput - 1] - tb->ffile[tb->ninput - 2]) /
+        (tb->afile[tb->ninput - 1] - tb->afile[tb->ninput - 2]);
+  }
+
+  double fp0 = tb->fplo;
+  double fpn = tb->fphi;
+  spline(tb->afile, tb->ffile, tb->ninput, fp0, fpn, tb->f2file);
+}
+
+/* ----------------------------------------------------------------------
+   compute a,e,f vectors from splined values
+------------------------------------------------------------------------- */
+
+void PairSW3BTable::compute_table(Table *tb,int length)
+{
+  // delta = table spacing in angle for N-1 bins
+
+  int tlm1 = length - 1;
+  tb->delta = MY_PI / tlm1;
+  tb->invdelta = 1.0 / tb->delta;
+  tb->deltasq6 = tb->delta * tb->delta / 6.0;
+
+  // N-1 evenly spaced bins in angle from 0 to PI
+  // ang,e,f = value at lower edge of bin
+  // de,df values = delta values of e,f
+  // ang,e,f are N in length so de,df arrays can compute difference
+
+  memory->create(tb->ang, length, "angle:ang");
+  memory->create(tb->e, length, "angle:e");
+  memory->create(tb->de, length, "angle:de");
+  memory->create(tb->f, length, "angle:f");
+  memory->create(tb->df, length, "angle:df");
+  memory->create(tb->e2, length, "angle:e2");
+  memory->create(tb->f2, length, "angle:f2");
+
+  double a;
+  for (int i = 0; i < length; i++) {
+    a = i * tb->delta;
+    tb->ang[i] = a;
+    tb->e[i] = splint(tb->afile, tb->efile, tb->e2file, tb->ninput, a);
+    tb->f[i] = splint(tb->afile, tb->ffile, tb->f2file, tb->ninput, a);
+  }
+
+  for (int i = 0; i < tlm1; i++) {
+    tb->de[i] = tb->e[i + 1] - tb->e[i];
+    tb->df[i] = tb->f[i + 1] - tb->f[i];
+  }
+  // get final elements from linear extrapolation
+  tb->de[tlm1] = 2.0 * tb->de[tlm1 - 1] - tb->de[tlm1 - 2];
+  tb->df[tlm1] = 2.0 * tb->df[tlm1 - 1] - tb->df[tlm1 - 2];
+
+  double ep0 = -tb->f[0];
+  double epn = -tb->f[tlm1];
+  spline(tb->ang, tb->e, length, ep0, epn, tb->e2);
+  spline(tb->ang, tb->f, length, tb->fplo, tb->fphi, tb->f2);
+}
+
+/* ----------------------------------------------------------------------
+   broadcast read-in table info from proc 0 to other procs
+   this function communicates these values in Table:
+     ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0
+------------------------------------------------------------------------- */
+
+void PairSW3BTable::bcast_table(Table *tb)
+{
+  MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world);
+
+  int me;
+  MPI_Comm_rank(world, &me);
+  if (me > 0) {
+    memory->create(tb->afile, tb->ninput, "angle:afile");
+    memory->create(tb->efile, tb->ninput, "angle:efile");
+    memory->create(tb->ffile, tb->ninput, "angle:ffile");
+  }
+
+  MPI_Bcast(tb->afile, tb->ninput, MPI_DOUBLE, 0, world);
+  MPI_Bcast(tb->efile, tb->ninput, MPI_DOUBLE, 0, world);
+  MPI_Bcast(tb->ffile, tb->ninput, MPI_DOUBLE, 0, world);
+
+  MPI_Bcast(&tb->fpflag, 1, MPI_INT, 0, world);
+  if (tb->fpflag) {
+    MPI_Bcast(&tb->fplo, 1, MPI_DOUBLE, 0, world);
+    MPI_Bcast(&tb->fphi, 1, MPI_DOUBLE, 0, world);
+  }
+  MPI_Bcast(&tb->theta0, 1, MPI_DOUBLE, 0, world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSW3BTable::null_table(Table *tb)
+{
+  tb->afile = tb->efile = tb->ffile = nullptr;
+  tb->e2file = tb->f2file = nullptr;
+  tb->ang = tb->e = tb->de = nullptr;
+  tb->f = tb->df = tb->e2 = tb->f2 = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSW3BTable::free_table(Table *tb)
+{
+  memory->destroy(tb->afile);
+  memory->destroy(tb->efile);
+  memory->destroy(tb->ffile);
+  memory->destroy(tb->e2file);
+  memory->destroy(tb->f2file);
+
+  memory->destroy(tb->ang);
+  memory->destroy(tb->e);
+  memory->destroy(tb->de);
+  memory->destroy(tb->f);
+  memory->destroy(tb->df);
+  memory->destroy(tb->e2);
+  memory->destroy(tb->f2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSW3BTable::free_param(Param_Extension *pm)
+{
+  // call free_table to destroy associated angle table
+  free_table(pm->angtable);
+  // then destroy associated angle table
+  memory->sfree(pm->angtable);
+}
+
+/* ----------------------------------------------------------------------
+   extract attributes from parameter line in table section
+   format of line: N value FP fplo fphi EQ theta0
+   N is required, other params are optional
+
+   only called by read_table, only called by proc 0
+------------------------------------------------------------------------- */
+
+void PairSW3BTable::param_extract(Table *tb, char *line)
+{
+  tb->ninput = 0;
+  tb->fpflag = 0;
+  tb->theta0 = MY_PI;
+
+  try {
+    ValueTokenizer values(line);
+
+    while (values.has_next()) {
+      std::string word = values.next_string();
+
+      if (word == "N") {
+        tb->ninput = values.next_int();
+      } else if (word == "FP") {
+        tb->fpflag = 1;
+        tb->fplo = values.next_double();
+        tb->fphi = values.next_double();
+        tb->fplo *= RAD2DEG * RAD2DEG;
+        tb->fphi *= RAD2DEG * RAD2DEG;
+      } else if (word == "EQ") {
+        tb->theta0 = DEG2RAD * values.next_double();
+      } else {
+        error->one(FLERR, "Invalid keyword in angle table parameters");
+      }
+    }
+  } catch (TokenizerException &e) {
+    error->one(FLERR, e.what());
+  }
+
+  if (tb->ninput == 0) error->one(FLERR, "Angle table parameters did not set N");
+}
+
+/* ----------------------------------------------------------------------
+   spline and splint routines modified from Numerical Recipes
+------------------------------------------------------------------------- */
+
+void PairSW3BTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2)
+{
+  int i, k;
+  double p, qn, sig, un;
+  double *u = new double[n];
+
+  if (yp1 > 0.99e300)
+    y2[0] = u[0] = 0.0;
+  else {
+    y2[0] = -0.5;
+    u[0] = (3.0 / (x[1] - x[0])) * ((y[1] - y[0]) / (x[1] - x[0]) - yp1);
+  }
+  for (i = 1; i < n - 1; i++) {
+    sig = (x[i] - x[i - 1]) / (x[i + 1] - x[i - 1]);
+    p = sig * y2[i - 1] + 2.0;
+    y2[i] = (sig - 1.0) / p;
+    u[i] = (y[i + 1] - y[i]) / (x[i + 1] - x[i]) - (y[i] - y[i - 1]) / (x[i] - x[i - 1]);
+    u[i] = (6.0 * u[i] / (x[i + 1] - x[i - 1]) - sig * u[i - 1]) / p;
+  }
+  if (ypn > 0.99e300)
+    qn = un = 0.0;
+  else {
+    qn = 0.5;
+    un = (3.0 / (x[n - 1] - x[n - 2])) * (ypn - (y[n - 1] - y[n - 2]) / (x[n - 1] - x[n - 2]));
+  }
+  y2[n - 1] = (un - qn * u[n - 2]) / (qn * y2[n - 2] + 1.0);
+  for (k = n - 2; k >= 0; k--) y2[k] = y2[k] * y2[k + 1] + u[k];
+
+  delete[] u;
+}
+/* ---------------------------------------------------------------------- */
+
+double PairSW3BTable::splint(double *xa, double *ya, double *y2a, int n, double x)
+{
+  int klo, khi, k;
+  double h, b, a, y;
+
+  klo = 0;
+  khi = n - 1;
+  while (khi - klo > 1) {
+    k = (khi + klo) >> 1;
+    if (xa[k] > x)
+      khi = k;
+    else
+      klo = k;
+  }
+  h = xa[khi] - xa[klo];
+  a = (xa[khi] - x) / h;
+  b = (x - xa[klo]) / h;
+  y = a * ya[klo] + b * ya[khi] +
+      ((a * a * a - a) * y2a[klo] + (b * b * b - b) * y2a[khi]) * (h * h) / 6.0;
+  return y;
+}
+
+/* ----------------------------------------------------------------------
+   calculate potential u and force f at angle x
+------------------------------------------------------------------------- */
+
+void PairSW3BTable::uf_lookup(Param_Extension *pm, double x, double &u, double &f)
+{
+  if (!std::isfinite(x)) { error->one(FLERR, "Illegal angle in angle style table"); }
+
+  double fraction,a,b;
+
+  // invdelta is based on tablength-1
+  int itable = static_cast<int>(x * pm->angtable->invdelta);
+  if (itable < 0) itable = 0;
+  if (itable >=  pm->tablength) itable =  pm->tablength - 1;
+
+  if (pm->tabstyle == LINEAR) {
+    fraction = (x - pm->angtable->ang[itable]) * pm->angtable->invdelta;
+    u = pm->angtable->e[itable] + fraction*pm->angtable->de[itable];
+    f = pm->angtable->f[itable] + fraction*pm->angtable->df[itable];
+  } else if (pm->tabstyle == SPLINE) {
+    fraction = (x - pm->angtable->ang[itable]) * pm->angtable->invdelta;
+
+    b = (x - pm->angtable->ang[itable]) * pm->angtable->invdelta;
+    a = 1.0 - b;
+    u = a * pm->angtable->e[itable] + b * pm->angtable->e[itable+1] +
+      ((a * a * a - a) * pm->angtable->e2[itable] + (b * b * b - b) * pm->angtable->e2[itable+1]) *
+      pm->angtable->deltasq6;
+    f = a * pm->angtable->f[itable] + b * pm->angtable->f[itable+1] +
+      ((a * a * a - a) * pm->angtable->f2[itable] + (b * b * b - b) * pm->angtable->f2[itable+1]) *
+      pm->angtable->deltasq6;
+  }
+}
diff --git a/src/MANYBODY/pair_sw_3b_table.h b/src/MANYBODY/pair_sw_3b_table.h
new file mode 100644
index 0000000000..3f537d432c
--- /dev/null
+++ b/src/MANYBODY/pair_sw_3b_table.h
@@ -0,0 +1,127 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(sw/3b/table,PairSW3BTable);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_SW_3B_TABLE_H
+#define LMP_PAIR_SW_3B_TABLE_H
+
+#include "pair_sw.h"
+
+namespace LAMMPS_NS {
+
+class PairSW3BTable : public PairSW {
+ public:
+  PairSW3BTable(class LAMMPS *);
+  ~PairSW3BTable() override;
+  void compute(int, int) override;
+
+  static constexpr int NPARAMS_PER_LINE = 18;
+
+  // use struct Table from class AngleTable
+  struct Table {
+    int ninput, fpflag;
+    double fplo, fphi, theta0;
+    double *afile, *efile, *ffile;
+    double *e2file, *f2file;
+    double delta, invdelta, deltasq6;
+    double *ang, *e, *de, *f, *df, *e2, *f2;
+  };
+  
+  struct Param_Extension {
+    int tablenamelength;    // length of table name
+    char *tablename;    // name of associated angular table
+    int keywordlength;     // length of key in table
+    char *keyword;    // key in table
+    int tabstyle,tablength;    // length of interpolation table (not ninput) and style
+    Table *angtable;    // angle table
+  };
+  
+ protected:
+  Param_Extension *extended_params;      // parameter set for an I-J-K interaction
+   
+  void read_file(char *) override;
+  void threebody(Param *, Param *, Param *, Param_Extension*, double, double, double *, double *, double *,
+                         double *, int, double &);
+
+  void read_table(Table *, char *, char *);
+  void spline_table(Table *);
+  void compute_table(Table *,int length);
+  void bcast_table(Table *);
+  void null_table(Table *);
+  void free_table(Table *);
+  void free_param(Param_Extension *);
+  void param_extract(Table *, char *);
+  void spline(double *, double *, int, double, double, double *);
+  double splint(double *, double *, double *, int, double);
+  void uf_lookup(Param_Extension *, double, double &, double &);                 
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style Stillinger-Weber requires atom IDs
+
+This is a requirement to use the SW potential.
+
+E: Pair style Stillinger-Weber requires newton pair on
+
+See the newton command.  This is a restriction to use the SW
+potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Cannot open Stillinger-Weber potential file %s
+
+The specified SW potential file cannot be opened.  Check that the path
+and name are correct.
+
+E: Incorrect format in Stillinger-Weber potential file
+
+Incorrect number of words per line in the potential file.
+
+E: Illegal Stillinger-Weber parameter
+
+One or more of the coefficients defined in the potential file is
+invalid.
+
+E: Potential file has duplicate entry
+
+The potential file has more than one entry for the same element.
+
+E: Potential file is missing an entry
+
+The potential file does not have a needed entry.
+
+*/

From 0e114b10415ffd682937c91bb91c412ac7c3e9f6 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Thu, 26 May 2022 13:35:40 +0200
Subject: [PATCH 214/585] doc/src/pair_sw_3b_table.rst: documentation for added
 pair style sw/3b/table

---
 doc/src/pair_sw_3b_table.rst | 309 +++++++++++++++++++++++++++++++++++
 1 file changed, 309 insertions(+)
 create mode 100644 doc/src/pair_sw_3b_table.rst

diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_3b_table.rst
new file mode 100644
index 0000000000..6ee13eb095
--- /dev/null
+++ b/doc/src/pair_sw_3b_table.rst
@@ -0,0 +1,309 @@
+.. index:: pair_style sw_table
+
+pair_style sw/3b/table command
+===========================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   pair_style style
+
+* style = *sw/3b/table*
+
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   pair_style sw/3b/table
+   pair_coeff * * spce.sw type
+   pair_coeff * * GaN.sw Ga N Ga
+
+
+Description
+"""""""""""
+
+The *sw/3b/table* style is a modification of the original :doc:`pair_style sw <pair_sw>`. It has been
+developed for coarse-grained simulations (of water) (:ref:`Scherer1 <Scherer1>`),
+but can be employed for all kinds of systems. It computes a modified 3-body :ref:`Stillinger-Weber <Stillinger2>`
+potential for the energy E of a system of atoms as
+
+.. math::
+
+   E & =  \sum_i \sum_{j > i} \phi_2 (r_{ij}) +
+          \sum_i \sum_{j \neq i} \sum_{k > j}
+          \phi_3 (r_{ij}, r_{ik}, \theta_{ijk}) \\
+  \phi_2(r_{ij}) & =  A_{ij} \epsilon_{ij} \left[ B_{ij} (\frac{\sigma_{ij}}{r_{ij}})^{p_{ij}} -
+                    (\frac{\sigma_{ij}}{r_{ij}})^{q_{ij}} \right]
+                    \exp \left( \frac{\sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) \\
+  \phi_3(r_{ij},r_{ik},\theta_{ijk}) & = f^{\textrm{3b}}\left(\theta_{ijk}\right)
+                    \exp \left( \frac{\gamma_{ij} \sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right)
+                    \exp \left( \frac{\gamma_{ik} \sigma_{ik}}{r_{ik} - a_{ik} \sigma_{ik}} \right)
+
+where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a
+three-body term.  The summations in the formula are over all neighbors J
+and K of atom I within a cutoff distance :math:`a \sigma`.
+In contrast to the original *sw* style, *sw/3b/table* allows for a flexible
+three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which is read in
+as a tabulated interaction. It can be parametrized with the csg_fmatch app of VOTCA
+as available at: <https://gitlab.mpcdf.mpg.de/votca/votca>.
+
+Only a single pair_coeff command is used with the *sw/3b/table* style
+which specifies a modified Stillinger-Weber potential file with parameters for all
+needed elements.  These are mapped to LAMMPS atom types by specifying
+N_el additional arguments after the ".sw" filename in the pair_coeff command,
+where N_el is the number of LAMMPS atom types:
+
+* ".sw" filename
+* N_el element names = mapping of SW elements to atom types
+
+See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
+to specify the path for the potential file.
+
+As an example, imagine a file SiC.sw has Stillinger-Weber values for
+Si and C.  If your LAMMPS simulation has 4 atoms types and you want
+the first 3 to be Si, and the fourth to be C, you would use the following
+pair_coeff command:
+
+.. code-block:: LAMMPS
+
+   pair_coeff * * SiC.sw Si Si Si C
+
+The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
+The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
+element in the SW file.  The final C argument maps LAMMPS atom type 4
+to the C element in the SW file.  If a mapping value is specified as
+NULL, the mapping is not performed.  This can be used when a *sw/3b/table*
+potential is used as part of the *hybrid* pair style.  The NULL values
+are placeholders for atom types that will be used with other
+potentials.
+
+The (modified) Stillinger-Weber files have a ".sw" suffix. Lines that are not blank or
+comments (starting with #) define parameters for a triplet of
+elements. The parameters in a single entry correspond to the two-body
+and three-body coefficients in the formula above. Here, also the suffix
+".sw" is used though the original Stillinger-Weber file format is supplemented
+with four additional lines per parameter block to specify the tabulated
+three-body interaction. A single entry then contains:
+
+* element 1 (the center atom in a 3-body interaction)
+* element 2
+* element 3
+* :math:`\epsilon` (energy units)
+* :math:`\sigma` (distance units)
+* a
+* :math:`\lambda`
+* :math:`\gamma`
+* :math:`\cos\theta_0`
+* A
+* B
+* p
+* q
+* tol
+* filename
+* keyword
+* style
+* N
+
+The A, B, p, and q parameters are used only for two-body interactions.
+The :math:`\lambda` and :math:`\cos\theta_0` parameters, only used
+for three-body interactions in the original Stillinger-Weber style, are read
+in but ignored in this modified pair style. The :math:`\epsilon` parameter is only used
+for two-body interactions in this modified pair style and not for the three-body 
+terms. The :math:`\sigma` and *a* parameters are used for both two-body and three-body
+interactions. :math:`\gamma` is used only in the three-body
+interactions, but is defined for pairs of atoms. The non-annotated
+parameters are unitless.
+
+LAMMPS introduces an additional performance-optimization parameter tol
+that is used for both two-body and three-body interactions.  In the
+Stillinger-Weber potential, the interaction energies become negligibly
+small at atomic separations substantially less than the theoretical
+cutoff distances.  LAMMPS therefore defines a virtual cutoff distance
+based on a user defined tolerance tol.  The use of the virtual cutoff
+distance in constructing atom neighbor lists can significantly reduce
+the neighbor list sizes and therefore the computational cost.  LAMMPS
+provides a *tol* value for each of the three-body entries so that they
+can be separately controlled. If tol = 0.0, then the standard
+Stillinger-Weber cutoff is used.
+
+The additional parameters *filename*, *keyword*, *style*, and *N* refer to
+the tabulated angular potential :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`.
+The tabulated angular potential has to be of the format as used in the
+:doc:`angle_style table <angle_table>` command:
+
+An interpolation tables of length *N* is created. The
+interpolation is done in one of 2 *styles*: *linear* or *spline*.
+For the *linear* style, the angle is used to find 2 surrounding table
+values from which an energy or its derivative is computed by linear
+interpolation. For the *spline* style, a cubic spline coefficients are computed and
+stored at each of the *N* values in the table.  The angle is used to
+find the appropriate set of coefficients which are used to evaluate a
+cubic polynomial which computes the energy or derivative.
+
+The *filename* specifies the file containing the tabulated energy and
+derivative values of :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`.
+The *keyword* then specifies a section of the file.  The
+format of this file is as follows (without the
+parenthesized comments):
+
+.. parsed-literal::
+
+   # Angle potential for harmonic (one or more comment or blank lines)
+
+   HAM                           (keyword is the first text on line)
+   N 181 FP 0 0 EQ 90.0          (N, FP, EQ parameters)
+                                 (blank line)
+   1 0.0 200.5 2.5               (index, angle, energy, derivative)
+   2 1.0 198.0 2.5
+   ...
+   181 180.0 0.0 0.0
+
+A section begins with a non-blank line whose first character is not a
+"#"; blank lines or lines starting with "#" can be used as comments
+between sections.  The first line begins with a keyword which
+identifies the section. The next line lists (in any
+order) one or more parameters for the table.  Each parameter is a
+keyword followed by one or more numeric values.
+
+The parameter "N" is required and its value is the number of table
+entries that follow.  Note that this may be different than the *N*
+specified in the Stillinger-Weber potential file. Let
+Nsw = *N* in the ".sw" file, and Nfile = "N" in the
+tabulated angular file.  What LAMMPS does is a preliminary interpolation by
+creating splines using the Nfile tabulated values as nodal points.  It
+uses these to interpolate as needed to generate energy and derivative
+values at Ntable different points.  The resulting tables of length
+Nsw are then used as described above, when computing energy and
+force for individual angles and their atoms.  This means that if you
+want the interpolation tables of length Nsw to match exactly what
+is in the tabulated file (with effectively no preliminary
+interpolation), you should set Nsw = Nfile.
+
+The "FP" parameter is optional.  If used, it is followed by two values
+fplo and fphi, which are the second derivatives at the innermost and
+outermost angle settings.  These values are needed by the spline
+construction routines.  If not specified by the "FP" parameter, they
+are estimated (less accurately) by the first two and last two
+derivative values in the table.
+
+The "EQ" parameter is also optional.  If used, it is followed by a the
+equilibrium angle value, which is used, for example, by the :doc:`fix shake <fix_shake>` command. If not used, the equilibrium angle is
+set to 180.0.
+
+Following a blank line, the next N lines of the angular table file list the tabulated values.
+On each line, the first value is the index from 1 to N, the second value is
+the angle value (in degrees), the third value is the energy (in energy
+units), and the fourth is -dE/d(theta) (also in energy units).  The third
+term is the energy of the 3-atom configuration for the specified
+angle.  The last term is the derivative of the energy with respect to
+the angle (in degrees, not radians).  Thus the units of the last term
+are still energy, not force.  The angle values must increase from one
+line to the next.  The angle values must also begin with 0.0 and end
+with 180.0, i.e. span the full range of possible angles.
+
+Note that one angular potential file can contain many sections, each with a tabulated
+potential.  LAMMPS reads the file section by section until it finds
+one that matches the specified *keyword* of appropriate section of the ".sw" file.
+
+The Stillinger-Weber potential file must contain entries for all the
+elements listed in the pair_coeff command.  It can also contain
+entries for additional elements not being used in a particular
+simulation; LAMMPS ignores those entries.
+
+For a single-element simulation, only a single entry is required
+(e.g. SiSiSi).  For a two-element simulation, the file must contain 8
+entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
+specify SW parameters for all permutations of the two elements
+interacting in three-body configurations.  Thus for 3 elements, 27
+entries would be required, etc.
+
+As annotated above, the first element in the entry is the center atom
+in a three-body interaction.  Thus an entry for SiCC means a Si atom
+with 2 C atoms as neighbors.  The parameter values used for the
+two-body interaction come from the entry where the second and third
+elements are the same.  Thus the two-body parameters for Si
+interacting with C, comes from the SiCC entry.  The three-body
+angular potential :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`
+can in principle be specific to the three elements of the
+configuration. However, the user must ensure that it makes physically sense.
+Note also that the function :math:`\phi_3` contains two exponential
+screening factors with parameter values from the ij pair and ik
+pairs. So :math:`\phi_3` for a C atom bonded to a Si atom and a second C atom
+will depend on the three-body parameters for the CSiC entry, and also
+on the two-body parameters for the CCC and CSiSi entries. Since the
+order of the two neighbors is arbitrary, the three-body parameters 
+and the tabulated angular potential for
+entries CSiC and CCSi should be the same.  Similarly, the two-body
+parameters for entries SiCC and CSiSi should also be the same.  The
+parameters used only for two-body interactions (A, B, p, and q) in
+entries whose second and third element are different (e.g. SiCSi) are not
+used for anything and can be set to 0.0 if desired.
+This is also true for the parameters in :math:`\phi_3` that are
+taken from the ij and ik pairs (:math:`\sigma`, *a*, :math:`\gamma`)
+
+----------
+
+.. include:: accel_styles.rst
+
+.. note::
+
+  When using the INTEL package with this style, there is an additional
+  5 to 10 percent performance improvement when the Stillinger-Weber
+  parameters p and q are set to 4 and 0 respectively.  These
+  parameters are common for modeling silicon and water.
+
+----------
+
+Mixing, shift, table, tail correction, restart, rRESPA info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+For atom type pairs I,J and I != J, where types I and J correspond to
+two different element types, mixing is performed by LAMMPS as
+described above from values in the potential file, but not for the
+tabulated angular potential file.
+
+This pair style does not support the :doc:`pair_modify <pair_modify>`
+shift, table, and tail options.
+
+This pair style does not write its information to :doc:`binary restart files <restart>`, since it is stored in potential files.
+Thus, you need to re-specify the pair_style and pair_coeff commands in an input
+script that reads a restart file.
+
+This pair style can only be used via the *pair* keyword of the
+:doc:`run_style respa <run_style>` command.  It does not support the
+*inner*, *middle*, *outer* keywords.
+
+----------
+
+Restrictions
+""""""""""""
+
+This is a user pair style. For more information, see :ref:`Scherer1 <Scherer1>`. It is only enabled
+if LAMMPS was explicitly built with it.
+
+This pair style requires the :doc:`newton <newton>` setting to be "on"
+for pair interactions.
+
+For an example of an extended Stillinger-Weber potential file, have a look at the tutorial
+in the tutorial folder.
+
+Related commands
+""""""""""""""""
+
+:doc:`pair_coeff <pair_coeff>`
+
+
+----------
+
+.. _Stillinger2:
+
+**(Stillinger)** Stillinger and Weber, Phys Rev B, 31, 5262 (1985).
+
+.. _Scherer1:
+
+**(Scherer1)** C. Scherer and D. Andrienko, Phys. Chem. Chem. Phys. 20, 22387-22394 (2018).
+

From 770454cb8b0f39d718e04ead699a7d8f5328fb29 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Thu, 26 May 2022 14:00:06 +0200
Subject: [PATCH 215/585] examples/PACKAGES/pair_sw_3b_table: added example for
 new pair style sw/3b/table

---
 examples/PACKAGES/pair_sw_3b_table/README     |   41 +
 examples/PACKAGES/pair_sw_3b_table/run.sh     |    5 +
 examples/PACKAGES/pair_sw_3b_table/spce.data  | 1015 ++++++++++++++
 examples/PACKAGES/pair_sw_3b_table/spce.in    |   45 +
 examples/PACKAGES/pair_sw_3b_table/spce.sw    |   18 +
 .../PACKAGES/pair_sw_3b_table/table_CG_CG.txt | 1203 +++++++++++++++++
 .../pair_sw_3b_table/table_CG_CG_CG.txt       | 1004 ++++++++++++++
 7 files changed, 3331 insertions(+)
 create mode 100644 examples/PACKAGES/pair_sw_3b_table/README
 create mode 100755 examples/PACKAGES/pair_sw_3b_table/run.sh
 create mode 100644 examples/PACKAGES/pair_sw_3b_table/spce.data
 create mode 100644 examples/PACKAGES/pair_sw_3b_table/spce.in
 create mode 100644 examples/PACKAGES/pair_sw_3b_table/spce.sw
 create mode 100644 examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt
 create mode 100644 examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt

diff --git a/examples/PACKAGES/pair_sw_3b_table/README b/examples/PACKAGES/pair_sw_3b_table/README
new file mode 100644
index 0000000000..9d158bf392
--- /dev/null
+++ b/examples/PACKAGES/pair_sw_3b_table/README
@@ -0,0 +1,41 @@
+Example for pair style sw/table
+================================
+
+This example contains all required input files for the simulation of CG SPC/E water with
+the user pair style sw/table, as well as a run.sh script.
+
+To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.h.
+
+Running the simulation, you will reproduce results of the following publication:
+
+C. Scherer, and D. Andrienko, Understanding three-body contributions to coarse-grained force fields, Phys. Chem. Chem. Phys, 20(34):22387–22394, 2018, http://xlink.rsc.org/?DOI=C8CP00746B
+
+Here, a water molecule is represented by one coarse-grained (CG) bead. The
+two-body (table_CG_CG.txt) and three-body angular (table_CG_CG_CG.txt) interaction potentials
+have been parametrized with force-matching (FM) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca).
+For more details, have a look at the publication. For a example on the parametrization, have a look at
+https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and
+https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/spce/3body_sw.
+
+The folder contains the LAMMPS data file (spce.data) with the starting configuration
+of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger-Weber file (spce.sw).
+
+The lammps input file contains the lines specifying the pair style and coefficients:
+
+- pair_style  hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair_style table with 1200 linear table entries and the pair_style sw/3b/table
+- pair_coeff  1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table
+- pair_coeff  * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair_style sw/3b/table
+
+A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the
+pair style sw/table is only used to calculate the three-body forces. Therefore, in the Stillinger-Weber file all
+parameters refering to two-body interactions are set to zero. As explained in the documentation of this pair
+style, the .sw file contains the
+additional lines refering to the tabulated angular potential:
+
+- table_CG_CG_CG.txt - file name of tabulated angular potential
+- VOTCA - keyword for tabulated angular potential
+- linear - angular table is of linear style
+- 1001 - 1001 table entries
+
+The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps.
+You can calculate the pair distribution and compare it to the one(s) in the publicattion.
diff --git a/examples/PACKAGES/pair_sw_3b_table/run.sh b/examples/PACKAGES/pair_sw_3b_table/run.sh
new file mode 100755
index 0000000000..8f64855b13
--- /dev/null
+++ b/examples/PACKAGES/pair_sw_3b_table/run.sh
@@ -0,0 +1,5 @@
+#! /bin/bash -e
+
+#run the LAMMPS simulation (needs a current LAMMPS version compiled with the user pair_style sw/table)
+lmp < spce.in > spce.out
+
diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.data b/examples/PACKAGES/pair_sw_3b_table/spce.data
new file mode 100644
index 0000000000..a56ab1b10c
--- /dev/null
+++ b/examples/PACKAGES/pair_sw_3b_table/spce.data
@@ -0,0 +1,1015 @@
+Data File for CG Water
+
+1000 atoms
+1 atom types
+
+0 31.0648 xlo xhi
+0 31.0648 ylo yhi
+0 31.0648 zlo zhi
+
+Masses
+
+1 18.0154
+
+Atoms
+
+1  1 18.26 24.7 15.77
+2  1 12.63 1.42 27.01
+3  1 10.39 29.11 13.56
+4  1 26.47 16.64 7.23
+5  1 10.66 23.41 27.33
+6  1 19.08 3.2 21.63
+7  1 11.17 26.19 1.44
+8  1 4.61 4.04 25.72
+9  1 4.61 22.91 8.33
+10  1 30.61 22.71 25.18
+11  1 6.38 18.92 16.87
+12  1 17.83 12.53 11.09
+13  1 14.89 2.43 22.44
+14  1 28.36 30.9 26.38
+15  1 25.73 28.56 8.32
+16  1 19.61 20.22 4.43
+17  1 25.96 30.32 24.22
+18  1 14.51 17.35 16.41
+19  1 30.23 17.26 10.71
+20  1 22.68 23.23 2.3
+21  1 10.89 15.76 14.33
+22  1 1.46 20.46 12.48
+23  1 12.73 19.57 2.71
+24  1 1.21 12.02 9.88
+25  1 2.63 14.4 23.71
+26  1 16.91 20.37 4.73
+27  1 28.02 7.7 30.08
+28  1 21.22 22.47 19.66
+29  1 14.0 28.15 0.14
+30  1 19.62 19.73 1.11
+31  1 28.29 24.36 10.15
+32  1 14.05 1.1 17.64
+33  1 12.2 23.75 24.83
+34  1 24.56 26.02 13.57
+35  1 12.13 8.39 7.17
+36  1 20.47 22.28 25.02
+37  1 11.06 7.63 24.11
+38  1 6.52 22.64 30.46
+39  1 16.51 24.78 18.58
+40  1 30.18 20.56 29.19
+41  1 25.26 7.8 25.98
+42  1 20.37 4.16 3.88
+43  1 18.85 27.34 27.83
+44  1 17.72 29.84 12.78
+45  1 19.26 14.48 19.38
+46  1 29.73 4.46 4.96
+47  1 9.52 26.27 30.33
+48  1 6.55 9.25 20.32
+49  1 10.49 1.91 23.31
+50  1 17.63 1.17 14.48
+51  1 1.56 25.17 4.69
+52  1 9.08 10.39 2.29
+53  1 25.92 7.4 21.53
+54  1 25.3 5.14 28.4
+55  1 5.63 23.26 19.85
+56  1 9.6 9.85 24.85
+57  1 3.32 2.77 9.12
+58  1 28.54 15.28 22.18
+59  1 20.45 8.24 18.25
+60  1 12.86 3.73 11.61
+61  1 7.42 12.05 13.54
+62  1 1.73 28.54 25.27
+63  1 3.25 22.18 23.7
+64  1 3.27 25.38 2.24
+65  1 13.46 15.67 19.28
+66  1 31.0 6.91 13.61
+67  1 4.85 27.3 12.67
+68  1 24.48 13.52 4.98
+69  1 23.93 29.62 19.71
+70  1 5.03 13.35 19.5
+71  1 24.58 13.46 19.59
+72  1 7.42 6.82 9.03
+73  1 28.76 15.1 3.33
+74  1 12.38 17.21 6.63
+75  1 15.75 21.23 27.02
+76  1 4.58 5.06 28.19
+77  1 26.04 23.3 25.38
+78  1 30.02 7.27 9.52
+79  1 6.93 10.03 24.54
+80  1 5.61 26.93 27.34
+81  1 29.12 19.12 5.54
+82  1 18.44 27.8 14.75
+83  1 14.1 23.13 9.78
+84  1 24.12 5.55 20.72
+85  1 2.52 10.99 18.44
+86  1 1.76 6.41 21.47
+87  1 25.22 9.56 30.66
+88  1 11.87 13.25 9.12
+89  1 19.46 0.3 22.07
+90  1 28.82 12.29 11.36
+91  1 28.47 30.29 14.09
+92  1 25.51 20.94 24.33
+93  1 1.14 25.4 8.76
+94  1 1.33 27.98 3.09
+95  1 20.57 26.97 -0.04
+96  1 22.73 1.18 0.62
+97  1 19.16 16.99 30.52
+98  1 0.39 9.65 9.02
+99  1 4.41 7.21 3.22
+100  1 11.07 30.64 25.91
+101  1 7.93 25.84 26.26
+102  1 26.76 2.51 2.93
+103  1 30.8 18.15 18.49
+104  1 10.2 7.46 30.44
+105  1 4.77 20.39 26.99
+106  1 25.27 26.77 1.64
+107  1 28.51 13.99 9.33
+108  1 13.86 8.04 24.9
+109  1 30.67 29.88 23.01
+110  1 29.49 30.58 30.02
+111  1 28.74 5.08 30.95
+112  1 13.21 4.31 30.96
+113  1 5.27 3.66 5.02
+114  1 29.43 7.99 17.07
+115  1 4.19 1.37 16.63
+116  1 1.27 27.81 16.56
+117  1 30.64 5.73 25.91
+118  1 10.33 5.33 26.48
+119  1 11.56 21.77 14.77
+120  1 26.46 27.17 5.7
+121  1 14.85 25.79 8.64
+122  1 22.62 6.18 17.61
+123  1 3.45 18.53 11.84
+124  1 11.65 18.17 15.97
+125  1 23.16 17.0 1.5
+126  1 18.92 16.01 3.98
+127  1 30.05 0.25 5.23
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+672  1 8.94 16.2 27.64
+673  1 30.79 23.65 6.33
+674  1 27.04 17.6 10.45
+675  1 21.48 15.71 29.11
+676  1 17.68 22.29 18.33
+677  1 22.1 29.54 1.71
+678  1 16.17 27.33 3.65
+679  1 9.22 5.24 5.71
+680  1 1.81 4.91 1.83
+681  1 30.98 28.61 5.42
+682  1 0.24 6.26 18.55
+683  1 17.39 24.85 11.97
+684  1 28.21 20.4 22.88
+685  1 23.01 8.35 29.39
+686  1 4.03 15.76 25.76
+687  1 3.89 12.75 4.32
+688  1 16.42 9.73 9.22
+689  1 14.74 17.01 13.68
+690  1 11.65 22.66 10.77
+691  1 21.04 26.56 25.76
+692  1 3.97 29.83 10.01
+693  1 10.62 26.12 25.57
+694  1 17.97 8.53 23.31
+695  1 19.22 16.46 13.24
+696  1 2.39 24.13 25.42
+697  1 1.72 21.99 14.71
+698  1 14.16 25.55 4.52
+699  1 10.58 12.26 13.38
+700  1 25.76 29.55 5.46
+701  1 24.18 1.25 26.8
+702  1 30.61 26.16 30.37
+703  1 3.38 16.05 28.52
+704  1 1.18 24.43 20.96
+705  1 7.9 1.26 25.66
+706  1 26.57 10.39 5.82
+707  1 8.44 8.09 16.34
+708  1 16.67 27.55 25.72
+709  1 7.45 2.82 7.35
+710  1 19.18 19.09 28.22
+711  1 12.68 8.88 30.58
+712  1 27.98 26.24 30.75
+713  1 11.84 28.3 20.75
+714  1 10.45 30.97 11.14
+715  1 8.96 2.33 11.92
+716  1 7.66 10.26 5.22
+717  1 23.5 12.98 28.85
+718  1 30.48 8.08 21.02
+719  1 16.48 29.96 10.33
+720  1 13.88 5.72 8.08
+721  1 27.47 28.22 21.47
+722  1 26.74 18.07 22.5
+723  1 25.13 23.78 0.9
+724  1 29.21 15.71 26.07
+725  1 19.41 3.92 10.58
+726  1 24.96 7.64 5.7
+727  1 7.44 14.1 29.85
+728  1 7.13 12.21 3.18
+729  1 16.35 14.7 4.18
+730  1 1.43 15.6 11.58
+731  1 30.27 1.93 9.17
+732  1 2.77 2.54 27.69
+733  1 11.36 27.83 16.39
+734  1 7.83 2.36 14.66
+735  1 19.3 12.28 5.63
+736  1 28.36 12.19 19.25
+737  1 10.67 7.34 13.62
+738  1 26.6 24.47 21.0
+739  1 8.55 29.42 27.3
+740  1 25.79 25.13 4.07
+741  1 28.21 8.09 22.88
+742  1 22.44 11.07 23.78
+743  1 27.76 17.89 25.74
+744  1 2.23 0.19 23.48
+745  1 10.49 12.99 20.29
+746  1 18.74 11.84 24.74
+747  1 29.46 2.69 24.54
+748  1 3.11 29.29 15.2
+749  1 21.8 19.07 20.45
+750  1 11.21 17.26 20.08
+751  1 2.59 26.55 26.79
+752  1 23.67 25.82 17.79
+753  1 23.43 27.91 15.08
+754  1 6.86 2.11 28.13
+755  1 14.38 19.97 19.61
+756  1 29.05 26.41 8.62
+757  1 3.34 9.63 6.81
+758  1 21.41 30.88 18.45
+759  1 30.35 16.75 23.77
+760  1 19.92 6.73 20.92
+761  1 26.4 1.5 11.47
+762  1 16.6 8.88 30.96
+763  1 23.25 29.76 4.34
+764  1 17.15 13.45 7.34
+765  1 14.52 14.34 23.37
+766  1 11.77 3.31 25.06
+767  1 15.52 25.25 0.94
+768  1 21.53 27.39 12.97
+769  1 11.29 10.11 17.38
+770  1 11.07 15.06 5.47
+771  1 27.61 7.39 6.07
+772  1 15.82 4.83 27.63
+773  1 17.16 20.28 12.25
+774  1 3.18 28.03 22.92
+775  1 25.53 27.61 25.22
+776  1 1.81 16.55 1.25
+777  1 3.72 16.82 7.97
+778  1 7.68 21.57 2.11
+779  1 21.85 26.93 28.36
+780  1 10.31 8.57 4.0
+781  1 11.61 9.88 14.35
+782  1 0.41 8.48 24.13
+783  1 3.8 10.63 30.74
+784  1 2.74 17.0 21.82
+785  1 28.44 22.73 28.74
+786  1 2.08 0.43 20.23
+787  1 0.25 9.36 2.02
+788  1 27.68 11.33 26.53
+789  1 27.63 4.1 14.74
+790  1 19.68 0.89 3.22
+791  1 17.12 30.74 17.17
+792  1 16.11 25.62 24.01
+793  1 20.49 9.58 13.85
+794  1 26.77 20.78 27.64
+795  1 18.77 16.87 25.93
+796  1 7.01 13.49 6.76
+797  1 18.38 16.84 18.4
+798  1 8.54 14.44 4.51
+799  1 11.51 1.42 8.98
+800  1 17.06 14.93 12.29
+801  1 6.07 0.24 15.08
+802  1 8.76 17.53 2.01
+803  1 19.63 6.58 1.71
+804  1 10.24 4.66 10.93
+805  1 4.39 20.15 30.88
+806  1 30.31 16.7 6.24
+807  1 26.0 30.16 27.34
+808  1 6.44 21.42 21.88
+809  1 22.05 29.62 11.43
+810  1 21.94 22.11 9.22
+811  1 21.82 1.59 13.13
+812  1 27.09 0.55 16.64
+813  1 8.88 3.09 17.06
+814  1 6.95 18.85 6.3
+815  1 20.13 2.53 15.07
+816  1 17.52 12.36 3.26
+817  1 18.46 7.24 13.99
+818  1 12.61 6.94 3.36
+819  1 15.55 17.46 19.11
+820  1 16.13 27.37 11.33
+821  1 2.99 14.41 9.34
+822  1 5.81 22.26 24.67
+823  1 19.82 2.53 6.19
+824  1 28.93 5.65 7.69
+825  1 17.89 22.05 15.68
+826  1 5.63 7.81 23.81
+827  1 19.09 16.3 22.05
+828  1 1.07 19.82 27.06
+829  1 14.74 8.15 28.71
+830  1 16.98 10.27 4.92
+831  1 13.39 20.01 5.47
+832  1 21.23 3.56 30.15
+833  1 29.23 18.12 28.24
+834  1 16.76 24.31 7.29
+835  1 26.12 21.8 21.5
+836  1 0.2 13.1 12.25
+837  1 1.99 3.78 30.39
+838  1 26.67 20.02 19.27
+839  1 20.63 10.01 5.91
+840  1 4.44 3.74 1.84
+841  1 21.95 6.78 0.24
+842  1 9.86 22.51 17.05
+843  1 26.17 7.64 18.91
+844  1 17.09 20.11 19.78
+845  1 10.38 9.07 9.16
+846  1 9.92 13.21 17.39
+847  1 24.26 19.17 3.05
+848  1 13.32 18.96 29.06
+849  1 27.98 20.32 7.7
+850  1 10.35 6.44 17.04
+851  1 27.27 28.95 29.77
+852  1 7.71 19.32 24.95
+853  1 23.11 17.51 14.39
+854  1 25.37 14.39 26.26
+855  1 4.73 3.99 17.92
+856  1 28.53 17.74 8.3
+857  1 28.99 9.49 7.65
+858  1 11.37 3.77 18.66
+859  1 11.01 23.57 6.0
+860  1 7.29 17.47 30.27
+861  1 18.92 10.24 0.36
+862  1 22.76 24.44 27.3
+863  1 14.27 13.05 5.04
+864  1 3.42 14.59 30.9
+865  1 9.31 22.34 24.75
+866  1 25.78 16.96 15.63
+867  1 7.18 22.01 12.25
+868  1 5.0 18.29 28.57
+869  1 23.36 20.87 22.7
+870  1 13.16 10.8 10.17
+871  1 6.42 24.78 7.47
+872  1 28.86 3.89 20.92
+873  1 4.8 3.05 13.07
+874  1 27.07 3.53 5.63
+875  1 13.11 28.33 23.92
+876  1 14.84 13.88 20.8
+877  1 15.81 7.0 16.91
+878  1 23.41 25.39 20.56
+879  1 26.08 0.43 14.19
+880  1 6.28 17.41 19.28
+881  1 2.74 4.79 19.54
+882  1 20.98 26.42 10.11
+883  1 24.18 28.48 29.18
+884  1 12.74 29.99 12.8
+885  1 27.22 16.82 18.13
+886  1 2.08 19.98 18.27
+887  1 22.0 23.67 17.16
+888  1 17.83 3.01 29.13
+889  1 9.59 26.62 13.51
+890  1 11.48 2.18 13.45
+891  1 13.57 15.29 26.47
+892  1 1.72 0.72 9.92
+893  1 2.14 30.76 17.27
+894  1 17.9 15.88 1.47
+895  1 13.47 5.84 28.76
+896  1 8.96 22.14 21.0
+897  1 12.96 24.15 0.94
+898  1 26.13 23.25 8.89
+899  1 6.01 28.65 6.08
+900  1 22.88 20.21 6.1
+901  1 30.34 20.77 10.49
+902  1 12.19 28.16 10.6
+903  1 5.8 5.33 30.84
+904  1 29.83 26.29 15.91
+905  1 18.28 0.14 5.58
+906  1 1.91 17.34 5.88
+907  1 24.05 18.42 22.53
+908  1 10.82 21.55 3.57
+909  1 11.29 26.73 5.6
+910  1 21.34 14.41 3.22
+911  1 12.61 18.99 24.17
+912  1 25.02 18.6 25.9
+913  1 29.0 21.05 13.14
+914  1 17.72 27.28 30.27
+915  1 30.56 24.81 23.12
+916  1 17.09 20.05 24.02
+917  1 7.35 6.83 21.31
+918  1 3.39 22.32 21.05
+919  1 2.28 29.8 30.23
+920  1 5.29 25.66 14.8
+921  1 26.16 30.72 21.04
+922  1 21.63 6.32 11.68
+923  1 15.45 18.06 4.65
+924  1 5.76 28.33 24.04
+925  1 15.08 29.21 16.09
+926  1 18.76 6.14 6.94
+927  1 22.31 30.25 26.46
+928  1 18.49 22.04 30.93
+929  1 11.15 16.42 9.89
+930  1 4.34 7.98 30.25
+931  1 9.29 29.92 8.58
+932  1 22.97 27.09 8.04
+933  1 20.71 16.7 15.75
+934  1 30.36 7.49 5.24
+935  1 29.56 19.54 0.83
+936  1 30.71 14.04 20.91
+937  1 19.36 4.06 27.14
+938  1 23.41 10.8 2.14
+939  1 1.51 1.32 0.44
+940  1 8.16 14.39 1.63
+941  1 20.66 6.74 4.62
+942  1 20.78 26.26 3.85
+943  1 5.11 15.12 21.64
+944  1 12.53 20.03 17.67
+945  1 28.63 18.4 12.56
+946  1 1.95 21.69 8.08
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+949  1 19.29 22.12 6.05
+950  1 23.68 2.14 11.01
+951  1 27.14 17.8 3.72
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+953  1 23.1 6.43 14.62
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+955  1 13.21 22.86 3.67
+956  1 13.45 2.1 20.14
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+958  1 3.07 27.45 9.03
+959  1 15.33 10.95 11.78
+960  1 0.05 4.26 9.75
+961  1 23.05 16.98 24.69
+962  1 16.15 16.28 6.51
+963  1 30.05 28.87 9.61
+964  1 6.67 29.5 16.95
+965  1 21.95 14.44 14.94
+966  1 22.58 22.47 30.33
+967  1 21.34 19.29 9.9
+968  1 29.31 21.79 20.79
+969  1 5.55 2.56 30.23
+970  1 25.88 3.17 22.22
+971  1 22.38 18.32 30.08
+972  1 6.27 19.24 8.86
+973  1 0.34 24.29 1.49
+974  1 20.49 24.13 0.25
+975  1 2.94 1.41 2.74
+976  1 24.88 25.38 7.35
+977  1 28.18 14.89 14.6
+978  1 7.84 30.36 4.39
+979  1 14.54 9.59 14.4
+980  1 27.63 12.3 15.83
+981  1 11.15 14.17 27.97
+982  1 25.27 20.88 8.35
+983  1 17.06 14.76 27.78
+984  1 3.9 14.79 15.06
+985  1 13.81 3.82 17.03
+986  1 28.55 24.1 26.15
+987  1 29.28 21.79 15.76
+988  1 15.05 30.12 27.83
+989  1 15.42 3.77 6.76
+990  1 22.65 12.12 11.24
+991  1 11.29 4.96 2.18
+992  1 2.15 7.43 7.57
+993  1 30.21 10.13 26.21
+994  1 24.42 22.18 4.42
+995  1 8.68 14.72 22.08
+996  1 23.1 6.9 27.1
+997  1 18.71 27.2 21.72
+998  1 14.12 12.7 30.76
+999  1 18.81 6.5 10.98
+1000  1 26.66 15.4 4.83
diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.in b/examples/PACKAGES/pair_sw_3b_table/spce.in
new file mode 100644
index 0000000000..85303bf0d1
--- /dev/null
+++ b/examples/PACKAGES/pair_sw_3b_table/spce.in
@@ -0,0 +1,45 @@
+log none
+
+#SPC/E water
+
+units		real	
+atom_style	atomic
+
+read_data	spce.data
+
+#hybrid pair style consisting of
+#pair_style table to read in CG pair potential
+#pair_style sw/table for tabulated sw interactions
+pair_style      hybrid/overlay table linear 1200 sw/3b/table
+
+#pair coefficients
+pair_coeff	1 1 table table_CG_CG.txt VOTCA
+pair_coeff      * * sw/3b/table spce.sw type
+
+#nvt run with nose-hoover thermostat
+#time coupling of 100 ts for thermostat
+#target T is 300 K
+fix		1 all nvt temp 300.0 300.0 200.0
+
+#create initial velocities
+velocity	all create 300 432567 dist uniform
+#remove center of mass linear momentum
+velocity	all zero linear
+
+#remove center of mass linear momentum every 1000 time steps in each cartesian direction
+fix             remove all momentum 1000 linear 1 1 1
+
+#timestep of 2 fs
+timestep	2.0
+
+#print out thermodynamic info every 100 ts
+thermo		100
+
+#run 10000 ts
+run		10000
+
+#write out dump file every 10 ts for 100000 ts
+dump            2 all custom 10 spce.dump id type x y z fx fy fz
+run		100000
+
+undump          2
diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.sw b/examples/PACKAGES/pair_sw_3b_table/spce.sw
new file mode 100644
index 0000000000..8b0fd70f61
--- /dev/null
+++ b/examples/PACKAGES/pair_sw_3b_table/spce.sw
@@ -0,0 +1,18 @@
+type
+type
+type
+1 #epsilon in kcal/mol
+1 #sigma in dimensionless
+3.7 # a in Ang
+1.0 #lambda dimensionless
+0.8 #gamma in Ang
+0.0 #costheta0 dimensionless
+0 #two body part A=0
+0 #two body part B=0
+0 #two body part p=0
+0 #two body part q=0
+0.0 # use the standard Stillinger-Weber cutoff
+table_CG_CG_CG.txt
+VOTCA
+linear
+1001
diff --git a/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt b/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt
new file mode 100644
index 0000000000..f4ccdd4b4e
--- /dev/null
+++ b/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt
@@ -0,0 +1,1203 @@
+VOTCA
+N 1200 R 0.010000 12.000000
+
+1 1.0000000000e-02 1.5390100510e+15 2.1517330910e+16
+2 2.0000000000e-02 1.3370836560e+15 1.8774943350e+16
+3 3.0000000000e-02 1.1616510900e+15 1.6231560530e+16
+4 4.0000000000e-02 1.0092362200e+15 1.4101892510e+16
+5 5.0000000000e-02 8.7681900090e+14 1.2251648380e+16
+6 6.0000000000e-02 7.6177563290e+14 1.0644166230e+16
+7 7.0000000000e-02 6.6182657340e+14 9.2475943770e+15
+8 8.0000000000e-02 5.7499136800e+14 8.0342602660e+15
+9 9.0000000000e-02 4.9954940840e+14 6.9801221150e+15
+10 1.0000000000e-01 4.3400583970e+14 6.0642925570e+15
+11 1.1000000000e-01 3.7706193970e+14 5.2686247630e+15
+12 1.2000000000e-01 3.2758938550e+14 4.5773528620e+15
+13 1.3000000000e-01 2.8460789650e+14 3.9767795520e+15
+14 1.4000000000e-01 2.4726581000e+14 3.4550046890e+15
+15 1.5000000000e-01 2.1482320610e+14 3.0016894950e+15
+16 1.6000000000e-01 1.8663724620e+14 2.6078516910e+15
+17 1.7000000000e-01 1.6214943590e+14 2.2656875260e+15
+18 1.8000000000e-01 1.4087455790e+14 1.9684171380e+15
+19 1.9000000000e-01 1.2239105840e+14 1.7101502250e+15
+20 2.0000000000e-01 1.0633269330e+14 1.4857693190e+15
+21 2.1000000000e-01 9.2381272170e+13 1.2908283940e+15
+22 2.2000000000e-01 8.0260352480e+13 1.1214647680e+15
+23 2.3000000000e-01 6.9729762630e+13 9.7432255940e+14
+24 2.4000000000e-01 6.0580842800e+13 8.4648620020e+14
+25 2.5000000000e-01 5.2632310450e+13 7.3542265870e+14
+26 2.6000000000e-01 4.5726668290e+13 6.3893125110e+14
+27 2.7000000000e-01 3.9727083510e+13 5.5510003510e+14
+28 2.8000000000e-01 3.4514676520e+13 4.8226792540e+14
+29 2.9000000000e-01 2.9986165360e+13 4.1899178020e+14
+30 3.0000000000e-01 2.6051819210e+13 3.6401780550e+14
+31 3.1000000000e-01 2.2633680440e+13 3.1625671190e+14
+32 3.2000000000e-01 1.9664019850e+13 2.7476213060e+14
+33 3.3000000000e-01 1.7083994700e+13 2.3871186160e+14
+34 3.4000000000e-01 1.4842482730e+13 2.0739158160e+14
+35 3.5000000000e-01 1.2895069180e+13 1.8018069090e+14
+36 3.6000000000e-01 1.1203166760e+13 1.5654001530e+14
+37 3.7000000000e-01 9.7332510350e+12 1.3600112350e+14
+38 3.8000000000e-01 8.4561961580e+12 1.1815704470e+14
+39 3.9000000000e-01 7.3466977490e+12 1.0265420510e+14
+40 4.0000000000e-01 6.3827714970e+12 8.9185421350e+13
+41 4.1000000000e-01 5.5453175530e+12 7.7483814470e+13
+42 4.2000000000e-01 4.8177420700e+12 6.7317521340e+13
+43 4.3000000000e-01 4.1856284030e+12 5.8485100540e+13
+44 4.4000000000e-01 3.6364514480e+12 5.0811540850e+13
+45 4.5000000000e-01 3.1593294630e+12 4.4144793450e+13
+46 4.6000000000e-01 2.7448084480e+12 3.8352759160e+13
+47 4.7000000000e-01 2.3846748190e+12 3.3320670910e+13
+48 4.8000000000e-01 2.0717926600e+12 2.8948819710e+13
+49 4.9000000000e-01 1.7999623210e+12 2.5150578890e+13
+50 5.0000000000e-01 1.5637975860e+12 2.1850687690e+13
+51 5.1000000000e-01 1.3586189330e+12 1.8983759960e+13
+52 5.2000000000e-01 1.1803608230e+12 1.6492988570e+13
+53 5.3000000000e-01 1.0254911360e+12 1.4329019780e+13
+54 5.4000000000e-01 8.9094118400e+11 1.2448975330e+13
+55 5.5000000000e-01 7.7404490960e+11 1.0815602820e+13
+56 5.6000000000e-01 6.7248605500e+11 9.3965375690e+12
+57 5.7000000000e-01 5.8425226830e+11 8.1636613100e+12
+58 5.8000000000e-01 5.0759522880e+11 7.0925450460e+12
+59 5.9000000000e-01 4.4099600520e+11 6.1619649960e+12
+60 6.0000000000e-01 3.8313495790e+11 5.3534820520e+12
+61 6.1000000000e-01 3.3286559110e+11 4.6510764180e+12
+62 6.2000000000e-01 2.8919183550e+11 4.0408301810e+12
+63 6.3000000000e-01 2.5124831160e+11 3.5106515320e+12
+64 6.4000000000e-01 2.1828318200e+11 3.0500351720e+12
+65 6.5000000000e-01 1.8964325470e+11 2.6498541560e+12
+66 6.6000000000e-01 1.6476103990e+11 2.3021790410e+12
+67 6.7000000000e-01 1.4314350540e+11 2.0001207710e+12
+68 6.8000000000e-01 1.2436230780e+11 1.7376941700e+12
+69 6.9000000000e-01 1.0804530420e+11 1.5096993500e+12
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diff --git a/examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt b/examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt
new file mode 100644
index 0000000000..d6d1c3e71e
--- /dev/null
+++ b/examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt
@@ -0,0 +1,1004 @@
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+935  1.68120e+02   1.5301611e+00  -6.2290756e-02
+936  1.68300e+02   1.5413173e+00  -6.1679602e-02
+937  1.68480e+02   1.5523612e+00  -6.1042848e-02
+938  1.68660e+02   1.5632881e+00  -6.0380457e-02
+939  1.68840e+02   1.5740935e+00  -5.9692522e-02
+940  1.69020e+02   1.5847728e+00  -5.8978977e-02
+941  1.69200e+02   1.5953213e+00  -5.8239815e-02
+942  1.69380e+02   1.6057345e+00  -5.7475096e-02
+943  1.69560e+02   1.6160078e+00  -5.6684763e-02
+944  1.69740e+02   1.6261364e+00  -5.5868818e-02
+945  1.69920e+02   1.6361159e+00  -5.5027296e-02
+946  1.70100e+02   1.6459417e+00  -5.4160196e-02
+947  1.70280e+02   1.6556090e+00  -5.3267485e-02
+948  1.70460e+02   1.6651133e+00  -5.2349160e-02
+949  1.70640e+02   1.6744501e+00  -5.1405275e-02
+950  1.70820e+02   1.6836146e+00  -5.0435782e-02
+951  1.71000e+02   1.6926024e+00  -4.9440674e-02
+952  1.71180e+02   1.7014087e+00  -4.8420007e-02
+953  1.71360e+02   1.7100290e+00  -4.7373725e-02
+954  1.71540e+02   1.7184586e+00  -4.6301837e-02
+955  1.71720e+02   1.7266930e+00  -4.5204374e-02
+956  1.71900e+02   1.7347276e+00  -4.4081319e-02
+957  1.72080e+02   1.7425577e+00  -4.2932661e-02
+958  1.72260e+02   1.7501787e+00  -4.1758394e-02
+959  1.72440e+02   1.7575861e+00  -4.0558562e-02
+960  1.72620e+02   1.7647752e+00  -3.9333116e-02
+961  1.72800e+02   1.7717414e+00  -3.8080384e-02
+962  1.72980e+02   1.7784801e+00  -3.6795821e-02
+963  1.73160e+02   1.7849880e+00  -3.5510058e-02
+964  1.73340e+02   1.7912686e+00  -3.4260553e-02
+965  1.73520e+02   1.7973278e+00  -3.3047568e-02
+966  1.73700e+02   1.8031717e+00  -3.1867827e-02
+967  1.73880e+02   1.8088062e+00  -3.0721315e-02
+968  1.74060e+02   1.8142373e+00  -2.9608017e-02
+969  1.74240e+02   1.8194711e+00  -2.8527982e-02
+970  1.74420e+02   1.8245134e+00  -2.7481161e-02
+971  1.74600e+02   1.8293703e+00  -2.6467563e-02
+972  1.74780e+02   1.8340477e+00  -2.5487220e-02
+973  1.74960e+02   1.8385516e+00  -2.4540096e-02
+974  1.75140e+02   1.8428881e+00  -2.3626201e-02
+975  1.75320e+02   1.8470630e+00  -2.2745547e-02
+976  1.75500e+02   1.8510825e+00  -2.1898128e-02
+977  1.75680e+02   1.8549524e+00  -2.1083930e-02
+978  1.75860e+02   1.8586787e+00  -2.0302968e-02
+979  1.76040e+02   1.8622674e+00  -1.9555246e-02
+980  1.76220e+02   1.8657245e+00  -1.8840753e-02
+981  1.76400e+02   1.8690561e+00  -1.8159482e-02
+982  1.76580e+02   1.8722679e+00  -1.7511452e-02
+983  1.76760e+02   1.8753662e+00  -1.6896662e-02
+984  1.76940e+02   1.8783567e+00  -1.6315089e-02
+985  1.77120e+02   1.8812456e+00  -1.5766750e-02
+986  1.77300e+02   1.8840387e+00  -1.5251659e-02
+987  1.77480e+02   1.8867422e+00  -1.4769787e-02
+988  1.77660e+02   1.8893618e+00  -1.4321146e-02
+989  1.77840e+02   1.8919037e+00  -1.3905746e-02
+990  1.78020e+02   1.8943739e+00  -1.3523574e-02
+991  1.78200e+02   1.8967782e+00  -1.3174629e-02
+992  1.78380e+02   1.8991227e+00  -1.2858927e-02
+993  1.78560e+02   1.9014134e+00  -1.2576451e-02
+994  1.78740e+02   1.9036562e+00  -1.2327206e-02
+995  1.78920e+02   1.9058572e+00  -1.2111194e-02
+996  1.79100e+02   1.9080222e+00  -1.1928418e-02
+997  1.79280e+02   1.9101574e+00  -1.1778874e-02
+998  1.79460e+02   1.9122686e+00  -1.1662552e-02
+999  1.79640e+02   1.9143619e+00  -1.1579483e-02
+1000  1.79820e+02   1.9164432e+00  -1.1540710e-02
+1001  1.80000e+02   1.9185186e+00  -1.1513008e-02

From 27524742e571a8d690b1868378ff9ce5a5ec82ed Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Thu, 26 May 2022 14:14:08 +0200
Subject: [PATCH 216/585] src/MANYBODY/pair_3b_table.h,
 src/MANYBODY/pair_3b_table.cpp: added pair style for generic fully tabulated
 three-body forces which has been developed for simulations with Kernel-based
 machine learning potentials.

---
 src/MANYBODY/pair_3b_table.cpp | 861 +++++++++++++++++++++++++++++++++
 src/MANYBODY/pair_3b_table.h   | 138 ++++++
 2 files changed, 999 insertions(+)
 create mode 100644 src/MANYBODY/pair_3b_table.cpp
 create mode 100644 src/MANYBODY/pair_3b_table.h

diff --git a/src/MANYBODY/pair_3b_table.cpp b/src/MANYBODY/pair_3b_table.cpp
new file mode 100644
index 0000000000..a2227d5161
--- /dev/null
+++ b/src/MANYBODY/pair_3b_table.cpp
@@ -0,0 +1,861 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Christoph Scherer (MPIP Mainz)
+   scherer@mpip-mainz.mpg.de
+------------------------------------------------------------------------- */
+
+#include "pair_3b_table.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "table_file_reader.h"
+#include "potential_file_reader.h"
+
+#include <cmath>
+#include <cstring>
+//
+#include <iostream>
+
+using namespace LAMMPS_NS;
+using MathConst::MY_PI;
+
+#define DELTA 4
+
+enum{LINEAR};
+
+#define SMALL 0.001
+#define TINY 1.E-10
+
+/* ---------------------------------------------------------------------- */
+
+Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 0;
+  restartinfo = 0;
+  one_coeff = 1;
+  manybody_flag = 1;
+  centroidstressflag = CENTROID_NOTAVAIL;
+  unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
+
+  params = nullptr;
+
+  maxshort = 10;
+  neighshort = nullptr;
+}
+
+/* ----------------------------------------------------------------------
+   check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+Pair3BTable::~Pair3BTable()
+{
+  if (copymode) return;
+
+  for (int m = 0; m < nparams; m++) free_param(&params[m]); // free_param will call free_table
+  memory->sfree(params);
+  memory->destroy(elem3param);
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(neighshort);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Pair3BTable::compute(int eflag, int vflag)
+{
+  int i,j,k,ii,jj,kk,inum,jnum,jnumm1;
+  int itype,jtype,ktype,ijparam,ikparam,ijkparam;
+  tagint itag,jtag;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,rsq1,rsq2;
+  double delr1[3],delr2[3],fi[3],fj[3],fk[3];
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  tagint *tag = atom->tag;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  double fxtmp,fytmp,fztmp;
+
+  // loop over full neighbor list of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itag = tag[i];
+    itype = map[type[i]];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    fxtmp = fytmp = fztmp = 0.0;
+
+    // two-body interactions, skip half of them
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    int numshort = 0;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      jtype = map[type[j]];
+      ijparam = elem3param[itype][jtype][jtype];
+      if (rsq >= params[ijparam].cutsq) {
+        continue;
+      } else {
+        neighshort[numshort++] = j;
+        if (numshort >= maxshort) {
+          maxshort += maxshort/2;
+          memory->grow(neighshort,maxshort,"pair:neighshort");
+        }
+      }
+
+      jtag = tag[j];
+      if (itag > jtag) {
+        if ((itag+jtag) % 2 == 0) continue;
+      } else if (itag < jtag) {
+        if ((itag+jtag) % 2 == 1) continue;
+      } else {
+        if (x[j][2] < ztmp) continue;
+        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+      }
+
+      //two-body interactions are not computed
+    }
+
+    jnumm1 = numshort - 1;
+
+    for (jj = 0; jj < jnumm1; jj++) {
+      j = neighshort[jj];
+      jtype = map[type[j]];
+      ijparam = elem3param[itype][jtype][jtype];
+      delr1[0] = x[j][0] - xtmp;
+      delr1[1] = x[j][1] - ytmp;
+      delr1[2] = x[j][2] - ztmp;
+      rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+
+      double fjxtmp,fjytmp,fjztmp;
+      fjxtmp = fjytmp = fjztmp = 0.0;
+
+      for (kk = jj+1; kk < numshort; kk++) {
+        k = neighshort[kk];
+        ktype = map[type[k]];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
+
+        delr2[0] = x[k][0] - xtmp;
+        delr2[1] = x[k][1] - ytmp;
+        delr2[2] = x[k][2] - ztmp;
+        rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+
+        threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
+                  rsq1,rsq2,delr1,delr2,fi,fj,fk,eflag,evdwl);
+
+        fxtmp += fi[0];
+        fytmp += fi[1];
+        fztmp += fi[2];
+        fjxtmp += fj[0];
+        fjytmp += fj[1];
+        fjztmp += fj[2];
+        f[k][0] += fk[0];
+        f[k][1] += fk[1];
+        f[k][2] += fk[2];
+
+        if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
+      }
+      f[j][0] += fjxtmp;
+      f[j][1] += fjytmp;
+      f[j][2] += fjztmp;
+    }
+    f[i][0] += fxtmp;
+    f[i][1] += fytmp;
+    f[i][2] += fztmp;
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Pair3BTable::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(neighshort,maxshort,"pair:neighshort");
+  map = new int[n+1];
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void Pair3BTable::settings(int narg, char **arg)
+{
+  //one mre additional argument: number of table entries
+  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void Pair3BTable::coeff(int narg, char **arg)
+{
+  if (!allocated) allocate();
+
+  map_element2type(narg-3,arg+3);
+
+  // read potential file and initialize potential parameters
+
+  read_file(arg[2]);
+  setup_params();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void Pair3BTable::init_style()
+{
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Pair style 3b/table requires atom IDs");
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style 3b/table requires newton pair on");
+
+  // need a full neighbor list
+
+  neighbor->add_request(this, NeighConst::REQ_FULL);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double Pair3BTable::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  return cutmax;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Pair3BTable::read_file(char *file)
+{
+  memory->sfree(params);
+  params = nullptr;
+  nparams = maxparam = 0;
+
+  // open file on proc 0
+
+  if (comm->me == 0) {
+    PotentialFileReader reader(lmp, file, "3b", unit_convert_flag);
+    char *line;
+
+    // transparently convert units for supported conversions
+
+    int unit_convert = reader.get_unit_convert();
+    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
+                                                            unit_convert);
+
+    while ((line = reader.next_line(NPARAMS_PER_LINE))) {
+      try {
+        ValueTokenizer values(line);
+
+        std::string iname = values.next_string();
+        std::string jname = values.next_string();
+        std::string kname = values.next_string();
+
+        // ielement,jelement,kelement = 1st args
+        // if all 3 args are in element list, then parse this line
+        // else skip to next entry in file
+        int ielement, jelement, kelement;
+
+        for (ielement = 0; ielement < nelements; ielement++)
+          if (iname == elements[ielement]) break;
+        if (ielement == nelements) continue;
+        for (jelement = 0; jelement < nelements; jelement++)
+          if (jname == elements[jelement]) break;
+        if (jelement == nelements) continue;
+        for (kelement = 0; kelement < nelements; kelement++)
+          if (kname == elements[kelement]) break;
+        if (kelement == nelements) continue;
+
+        // load up parameter settings and error check their values
+
+        if (nparams == maxparam) {
+          maxparam += DELTA;
+          params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+                                              "pair:params");
+
+          // make certain all addional allocated storage is initialized
+          // to avoid false positives when checking with valgrind
+
+          memset(params + nparams, 0, DELTA*sizeof(Param));
+        }
+
+        params[nparams].ielement = ielement;
+        params[nparams].jelement = jelement;
+        params[nparams].kelement = kelement;
+        // if jelement = kelement, symmetric is true, if not then it is false
+        params[nparams].symmetric = false;
+        if (params[nparams].jelement == params[nparams].kelement) params[nparams].symmetric = true;
+        // read cut off
+        params[nparams].cut = values.next_double();
+
+        // read parameters of angle table
+        std::string tablename_string = values.next_string();
+        params[nparams].tablenamelength = tablename_string.length()+1;
+        memory->create(params[nparams].tablename, params[nparams].tablenamelength, "params.tablename");
+        for (int x = 0; x < params[nparams].tablenamelength; ++x) { 
+          params[nparams].tablename[x] = tablename_string[x];
+        }
+        std::string keyword_string = values.next_string();
+        params[nparams].keywordlength = keyword_string.length()+1;
+        memory->create(params[nparams].keyword, params[nparams].keywordlength, "params.keyword");
+        for (int x = 0; x < params[nparams].keywordlength; ++x) { 
+          params[nparams].keyword[x] = keyword_string[x];
+        }
+        std::string tablestyle_string = values.next_string();
+        char *tablestyle;
+        memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle");
+        for (int x = 0; x < (tablestyle_string.length()+1); ++x) { 
+          tablestyle[x] = tablestyle_string[x];
+        }                
+        if (strcmp(tablestyle,"linear") == 0) params[nparams].tabstyle = LINEAR;        
+        else error->all(FLERR,"Unknown table style in 3b table");
+        params[nparams].tablength = values.next_int();
+
+      } catch (TokenizerException &e) {
+        error->one(FLERR, e.what());
+      }
+
+      if (params[nparams].cut < 0.0 || params[nparams].tablength < 0.0)
+        error->one(FLERR,"Illegal 3b/table parameters");
+
+      nparams++;
+    }
+  }
+
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if (comm->me != 0) {
+    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
+  }
+
+  MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
+
+  // for each set of parameters, broadcast table name and keyword and read 3b table
+  for (int m = 0; m < nparams; ++m){
+    if (comm->me != 0) {
+      memory->create(params[m].tablename, params[m].tablenamelength, "params.tablename");
+    }
+    MPI_Bcast(&params[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world);
+    if (comm->me != 0) {
+      memory->create(params[m].keyword, params[m].keywordlength, "params.keyword");
+    }
+    MPI_Bcast(&params[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world);
+
+    // initialize 3btable
+    memory->create(params[m].mltable,1,"param:3btable");
+    null_table(params[m].mltable);
+
+    //call read_table to read corresponding tabulated 3b file (only called by process 0)
+    if (comm->me == 0){
+      read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric);
+    }
+    
+    // broadcast read in 3btable to all processes
+    bcast_table(params[m].mltable,params[m].symmetric);
+
+    // error check on table parameters
+    if (params[m].mltable->ninput <= 1) error->one(FLERR,"Invalid 3b table length");
+  }
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void Pair3BTable::setup_params()
+{
+  int i,j,k,m,n;
+  double rtmp;
+
+  // set elem3param for all triplet combinations
+  // must be a single exact match to lines read from file
+  // do not allow for ACB in place of ABC
+
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
+
+  for (i = 0; i < nelements; i++)
+    for (j = 0; j < nelements; j++)
+      for (k = 0; k < nelements; k++) {
+        n = -1;
+        for (m = 0; m < nparams; m++) {
+          if (i == params[m].ielement && j == params[m].jelement &&
+              k == params[m].kelement) {
+            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            n = m;
+          }
+        }
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        elem3param[i][j][k] = n;
+      }
+
+
+  // compute parameter values derived from inputs
+
+  // set cutsq using shortcut to reduce neighbor list for accelerated
+  // calculations. cut must remain unchanged as it is a potential parameter
+  // (cut = a)
+
+  for (m = 0; m < nparams; m++) {
+    rtmp = params[m].cut;
+    params[m].cutsq = rtmp * rtmp;
+  }
+
+
+  // set cutmax to max of all params
+
+  cutmax = 0.0;
+  for (m = 0; m < nparams; m++) {
+    rtmp = sqrt(params[m].cutsq);
+    if (rtmp > cutmax) cutmax = rtmp;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   read table file, only called by proc 0
+------------------------------------------------------------------------- */
+
+void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetric)
+{
+  TableFileReader reader(lmp, file, "3body");
+
+  char *line = reader.find_section_start(keyword);
+
+  if (!line) { error->one(FLERR, "Did not find keyword in table file"); }
+
+  // read args on 2nd line of section
+  // allocate table arrays for file values
+
+  line = reader.next_line();
+  param_extract(tb, line);
+  
+  // if it is a symmetric 3body interaction, less table entries are required
+  if (symmetric == true){
+    memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file");
+    memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file");
+    memory->create(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:thetafile");
+    memory->create(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f11file");
+    memory->create(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f12file");
+    memory->create(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f21file");
+    memory->create(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f22file");
+    memory->create(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f31file");
+    memory->create(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f32file");
+    memory->create(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:efile");
+  }
+  // else, more (full) table entries are required
+  else{
+    memory->create(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r12file");
+    memory->create(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r13file");
+    memory->create(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:thetafile");
+    memory->create(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f11file");
+    memory->create(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f12file");
+    memory->create(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f21file");
+    memory->create(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f22file");
+    memory->create(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f31file");
+    memory->create(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f32file");
+    memory->create(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:efile");
+  }
+
+
+  // read 3b table values from file
+
+  int cerror = 0;
+  reader.skip_line();
+  // if it is a symmetric 3body interaction, less table entries are required
+  if (symmetric == true){
+    for (int i = 0; i < tb->ninput*tb->ninput*(tb->ninput+1); i++) {
+      line = reader.next_line(11);
+      try {
+        ValueTokenizer values(line);
+        values.next_int();
+        tb->r12file[i] = values.next_double();
+        tb->r13file[i] = values.next_double();
+        tb->thetafile[i] = values.next_double();
+        tb->f11file[i] = values.next_double();
+        tb->f12file[i] = values.next_double();
+        tb->f21file[i] = values.next_double();
+        tb->f22file[i] = values.next_double();
+        tb->f31file[i] = values.next_double();
+        tb->f32file[i] = values.next_double();
+        tb->efile[i] = values.next_double();
+      } catch (TokenizerException &) {
+        ++cerror;
+      }
+    }
+  }
+  else{
+    for (int i = 0; i < 2*tb->ninput*tb->ninput*tb->ninput; i++) {
+      line = reader.next_line(11);
+      try {
+        ValueTokenizer values(line);
+        values.next_int();
+        tb->r12file[i] = values.next_double();
+        tb->r13file[i] = values.next_double();
+        tb->thetafile[i] = values.next_double();
+        tb->f11file[i] = values.next_double();
+        tb->f12file[i] = values.next_double();
+        tb->f21file[i] = values.next_double();
+        tb->f22file[i] = values.next_double();
+        tb->f31file[i] = values.next_double();
+        tb->f32file[i] = values.next_double();
+        tb->efile[i] = values.next_double();
+      } catch (TokenizerException &) {
+        ++cerror;
+      }
+    }
+  }
+
+  // warn if data was read incompletely, e.g. columns were missing
+
+  if (cerror)
+    error->warning(FLERR, "{} of {} lines in table incomplete or could not be parsed", cerror,
+                   tb->ninput);
+}
+
+/* ----------------------------------------------------------------------
+   extract attributes from parameter line in table section
+   format of line: N value FP fplo fphi EQ theta0
+   N is required, other params are optional
+
+   only called by read_table, only called by proc 0
+------------------------------------------------------------------------- */
+
+void Pair3BTable::param_extract(Table *tb, char *line)
+{
+  tb->ninput = 0;
+  tb->rmin = 0.0;
+  tb->rmax = 0.0;
+
+  try {
+    ValueTokenizer values(line);
+
+    while (values.has_next()) {
+      std::string word = values.next_string();
+
+      if (word == "N") {
+        tb->ninput = values.next_int();
+      } else if (word == "rmin") {
+        tb->rmin = values.next_double();
+      } else if (word == "rmax") {
+        tb->rmax = values.next_double();
+      } else {
+        error->one(FLERR, "Invalid keyword in angle table parameters");
+      }
+    }
+  } catch (TokenizerException &e) {
+    error->one(FLERR, e.what());
+  }
+
+  if (tb->ninput == 0) error->one(FLERR, "3body table parameters did not set N");
+  if (tb->rmin == 0.0) error->one(FLERR, "3body table parameters did not set rmin");
+  if (tb->rmax == 0.0) error->one(FLERR, "3body table parameters did not set rmax");
+}
+
+
+/* ----------------------------------------------------------------------
+   broadcast read-in table info from proc 0 to other procs
+   this function communicates these values in Table:
+     ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0
+------------------------------------------------------------------------- */
+
+void Pair3BTable::bcast_table(Table *tb, bool symmetric)
+{
+  MPI_Bcast(&tb->ninput,1,MPI_INT,0,world);
+
+  int me;
+  MPI_Comm_rank(world, &me);
+  if (me > 0) {
+    // if it is a symmetric 3body interaction, less table entries are required
+    if (symmetric == true){
+      memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file");
+      memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file");
+      memory->create(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:thetafile");
+      memory->create(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f11file");
+      memory->create(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f12file");
+      memory->create(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f21file");
+      memory->create(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f22file");
+      memory->create(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f31file");
+      memory->create(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f32file");
+      memory->create(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:efile");
+    }
+    // else, more (full) table entries are required
+    else{
+      memory->create(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r12file");
+      memory->create(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r13file");
+      memory->create(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:thetafile");
+      memory->create(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f11file");
+      memory->create(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f12file");
+      memory->create(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f21file");
+      memory->create(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f22file");
+      memory->create(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f31file");
+      memory->create(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f32file");
+      memory->create(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:efile");
+    }
+  }
+
+  // if it is a symmetric 3body interaction, less table entries are required
+  if (symmetric == true){
+    MPI_Bcast(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+  }
+  // else, more (full) table entries are required
+  else{
+    MPI_Bcast(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+    MPI_Bcast(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+  }
+
+  MPI_Bcast(&tb->rmin,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&tb->rmax,1,MPI_DOUBLE,0,world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Pair3BTable::free_param(Param *pm)
+{
+  // call free_table to destroy associated 3btable
+  free_table(pm->mltable);
+  // then destroy associated 3btable
+  memory->sfree(pm->mltable);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Pair3BTable::free_table(Table *tb)
+{
+  memory->destroy(tb->r12file);
+  memory->destroy(tb->r13file);
+  memory->destroy(tb->thetafile);
+  memory->destroy(tb->f11file);
+  memory->destroy(tb->f12file);
+  memory->destroy(tb->f21file);
+  memory->destroy(tb->f22file);
+  memory->destroy(tb->f31file);
+  memory->destroy(tb->f32file);
+  memory->destroy(tb->efile);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Pair3BTable::null_table(Table *tb)
+{
+  tb->r12file = tb->r13file = tb->thetafile = nullptr;
+  tb->f11file = tb->f12file = nullptr;
+  tb->f21file = tb->f22file = nullptr;
+  tb->f31file = tb->f32file = nullptr;
+  tb->efile = nullptr;
+}
+
+/* ----------------------------------------------------------------------
+   calculate potential u and force f at angle x
+------------------------------------------------------------------------- */
+
+void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12, double &f21, double &f22, double &f31, double &f32, double &u)
+{
+  int i,itable,nr12,nr13,ntheta;
+  double dr,dtheta;
+  dr = (pm->mltable->rmax - pm->mltable->rmin)/(pm->mltable->ninput-1);
+  dtheta = (180.0-0.0)/(pm->mltable->ninput*2);
+
+  //lookup scheme
+
+  if (pm->tabstyle == LINEAR) {
+    // if it is a symmetric 3body interaction, less table entries are required
+    if (pm->symmetric == true){
+      nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
+      if (r12 == (pm->mltable->rmin - 0.5*dr)){
+        nr12 = 0;
+      }
+      nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
+      if (r13 == (pm->mltable->rmin - 0.5*dr)){
+        nr13 = 0;
+      }
+      nr13 -= nr12;
+      ntheta = (theta-0.00000001)/dtheta;
+      if (theta == 180.0){
+        ntheta = 79;
+      }
+      itable = 0;
+      for (i=0; i<nr12; i++){
+        itable += (pm->mltable->ninput-i);
+      }
+      itable += nr13;
+      itable *= (pm->mltable->ninput*2);
+      itable += ntheta;
+    }
+    // else, more (full) table entries are required
+    else{
+      nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
+      if (r12 == (pm->mltable->rmin - 0.5*dr)){
+        nr12 = 0;
+      }
+      nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
+      if (r13 == (pm->mltable->rmin - 0.5*dr)){
+        nr13 = 0;
+      }
+      ntheta = (theta-0.00000001)/dtheta;
+      if (theta == 180.0){
+        ntheta = 79;
+      }
+      itable = nr12*(pm->mltable->ninput);
+      itable += nr13;
+      itable *= (pm->mltable->ninput*2);
+      itable += ntheta;
+    }
+
+    f11=pm->mltable->f11file[itable];
+    f12=pm->mltable->f12file[itable];
+    f21=pm->mltable->f21file[itable];
+    f22=pm->mltable->f22file[itable];
+    f31=pm->mltable->f31file[itable];
+    f32=pm->mltable->f32file[itable];
+  } 
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Pair3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk,
+                       double rsq1, double rsq2,
+                       double *delr1, double *delr2,
+                       double *fi, double *fj, double *fk, int eflag, double &eng)
+{
+  double r12,r13,theta,rinv,cs;
+
+  double f11,f12,f21,f22,f31,f32,u,temp;
+  bool swapped;
+  double dr;
+  dr = (paramijk->mltable->rmax - paramijk->mltable->rmin)/(paramijk->mltable->ninput-1);
+
+  //if swap indices or not
+  swapped = false;
+
+  r12 = sqrt(rsq1);
+  r13 = sqrt(rsq2);
+  rinv = 1.0/(r12*r13);
+  cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv;
+  //compute angle between r12 and r13 in degrees
+  theta = acos(cs)*180.0/MY_PI;
+
+  //if r12 > r13 swap them, as in lookup table always r13 > r12 do to symmetry reasons 
+  if (r12 > r13){
+    temp = r12;
+    r12 = r13;
+    r13 = temp;
+    swapped = true;
+  }
+
+  //look up forces and energy in table belonging to parameter set paramijk
+
+  //only do lookup and add three-body interactions if r12 and r13 are both between rmin and rmax
+ 
+  if ( (r12 >= (paramijk->mltable->rmin - 0.5*dr)) && (r13 <= (paramijk->mltable->rmax + 0.5*dr)) && (r13 >= (paramijk->mltable->rmin - 0.5*dr)) && (r13 <= (paramijk->mltable->rmax + 0.5*dr)) ){
+    uf_lookup(paramijk, r12, r13, theta, f11, f12, f21, f22, f31, f32, u);
+  } 
+  else{
+    f11 = f12 = f21 = f22 = f31 = f32 = u = 0.0;
+  }
+
+  // if the indices have been swapped, swap tehm back
+  if (swapped == true){
+    temp = r12;
+    r12 = r13;
+    r13 = temp;
+    temp = f11;
+    f11 = f12;
+    f12 = temp;
+    temp = f21;
+    f21 = f31;
+    f31 = temp;
+    temp = f22;
+    f22 = -f32;
+    f32 = -temp;
+  }
+
+  fi[0] = delr1[0]*f11+delr2[0]*f12;
+  fi[1] = delr1[1]*f11+delr2[1]*f12;
+  fi[2] = delr1[2]*f11+delr2[2]*f12;
+
+  fj[0] = delr1[0]*f21+(delr2[0]-delr1[0])*f22;
+  fj[1] = delr1[1]*f21+(delr2[1]-delr1[1])*f22;
+  fj[2] = delr1[2]*f21+(delr2[2]-delr1[2])*f22;
+
+  fk[0] = delr2[0]*f31+(delr2[0]-delr1[0])*f32;
+  fk[1] = delr2[1]*f31+(delr2[1]-delr1[1])*f32;
+  fk[2] = delr2[2]*f31+(delr2[2]-delr1[2])*f32;
+
+  double epsilon = 0.5;
+  double epsilon2 = epsilon*epsilon;  
+
+  if (eflag) eng = u;
+}
diff --git a/src/MANYBODY/pair_3b_table.h b/src/MANYBODY/pair_3b_table.h
new file mode 100644
index 0000000000..a864a9602c
--- /dev/null
+++ b/src/MANYBODY/pair_3b_table.h
@@ -0,0 +1,138 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(3b/table,Pair3BTable)
+
+#else
+
+#ifndef LMP_PAIR_3B_TABLE_H
+#define LMP_PAIR_3B_TABLE_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class Pair3BTable : public Pair {
+ public:
+  Pair3BTable(class LAMMPS *);
+  ~Pair3BTable() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  double init_one(int, int) override;
+  void init_style() override;
+
+  static constexpr int NPARAMS_PER_LINE = 8;
+
+  // no write or read from binary restart file
+
+  // struct for 3b/table
+  struct Table {
+    int ninput;
+    double rmin,rmax;
+    double *r12file,*r13file,*thetafile,*f11file,*f12file,*f21file,*f22file,*f31file,*f32file,*efile;
+  };
+
+  struct Param {
+    double cut,cutsq;
+    int ielement,jelement,kelement;
+    bool symmetric; // whether it is a symmetric table or not
+    int tablenamelength; // length of table name
+    char *tablename; // name of associated angular table
+    int keywordlength; // length of key in table
+    char *keyword; // key in table
+    int tabstyle,tablength; // length of interpolation table (not ninput) and style
+    Table *mltable; // 3b Table
+  };
+
+ protected:
+  double cutmax;                // max cutoff for all elements
+  Param *params;                // parameter set for an I-J-K interaction
+  int maxshort;                 // size of short neighbor list array
+  int *neighshort;              // short neighbor list array
+
+  void settings(int, char **) override;
+  virtual void allocate();
+  void read_file(char *);
+  virtual void setup_params();
+  void threebody(Param *, Param *, Param *, double, double, double *, double *,
+                 double *, double *, double *, int, double &);
+
+  void read_table(Table *, char *, char *, bool);
+  void bcast_table(Table *, bool);
+  void null_table(Table *);
+
+  void free_table(Table *);
+  void free_param(Param *);
+
+  void param_extract(Table *, char *);
+
+  void uf_lookup(Param *, double, double, double, double &, double &, double &, double &, double &, double &, double &);
+};
+
+}
+
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style 3b/table requires atom IDs
+
+This is a requirement to use the 3b/table potential.
+
+E: Pair style 3b/table requires newton pair on
+
+See the newton command.  This is a restriction to use the 3b/table
+potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Cannot open 3b/table potential file %s
+
+The specified 3b/table potential file cannot be opened.  Check that the path
+and name are correct.
+
+E: Incorrect format in 3b/table potential file
+
+Incorrect number of words per line in the potential file.
+
+E: Illegal 3b/table parameter
+
+One or more of the coefficients defined in the potential file is
+invalid.
+
+E: Potential file has duplicate entry
+
+The potential file has more than one entry for the same element.
+
+E: Potential file is missing an entry
+
+The potential file does not have a needed entry.
+
+*/

From f9fbc7f94b6e1168f02dea1e807362285858d405 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Thu, 26 May 2022 14:17:36 +0200
Subject: [PATCH 217/585] doc/src/pair_3b_table.rst: documentation for added
 pair style 3b/table

---
 doc/src/pair_3b_table.rst | 265 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 265 insertions(+)
 create mode 100644 doc/src/pair_3b_table.rst

diff --git a/doc/src/pair_3b_table.rst b/doc/src/pair_3b_table.rst
new file mode 100644
index 0000000000..77d2dc7f1b
--- /dev/null
+++ b/doc/src/pair_3b_table.rst
@@ -0,0 +1,265 @@
+.. index:: pair_style 3b_table
+
+pair_style 3b/table command
+===========================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   pair_style style
+
+* style = *3b/table*
+
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   pair_style 3b/table
+   pair_coeff * * spce.3b type
+   pair_coeff * * GaN.3b Ga N Ga
+
+
+Description
+"""""""""""
+
+The *3b/table* style is a pair style for generic tabulated three-body interactions.
+It has been developed for (coarse-grained) simulations (of water)
+with Kernel-based machine learning (ML) potentials (:ref:`Scherer2 <Scherer2>`).
+As for the pair style :doc:`pair_style sw <pair_sw>` 
+or :doc:`pair_style sw/table <pair_sw_table>`, the energy of a system
+is computed as a sum over three-body terms:
+
+.. math::
+
+   E =  \sum_i \sum_{j \neq i} \sum_{k > j} \phi_3 (r_{ij}, r_{ik}, \theta_{ijk})
+
+The summations in the formula are over all neighbors J
+and K of atom I within a cutoff distance :math:`cut`.
+In contrast to the Stillinger-Weber potential, all forces are not calculated analytically, but 
+read in from a three-body force/energy table which can be generated with
+the csg_ml app of VOTCA as available at: <https://gitlab.mpcdf.mpg.de/votca/votca>.
+
+Only a single pair_coeff command is used with the *3b/table* style
+which specifies a three-body potential (".3b") file with parameters for all
+needed elements. These are then mapped to LAMMPS atom types by specifying
+N_el additional arguments after the ".3b" filename in the pair_coeff command,
+where N_el is the number of LAMMPS atom types:
+
+* ".3b" filename
+* N_el element names = mapping of 3b elements to atom types
+
+See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
+to specify the path for the potential file.
+
+As an example, imagine a file SiC.3b has three-body values for
+Si and C.  If your LAMMPS simulation has 4 atoms types and you want
+the first 3 to be Si, and the fourth to be C, you would use the following
+pair_coeff command:
+
+.. code-block:: LAMMPS
+
+   pair_coeff * * SiC.3b Si Si Si C
+   
+The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
+The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
+element in the ".3b" file.  The final C argument maps LAMMPS atom type 4
+to the C element in the 3b file.  If a mapping value is specified as
+NULL, the mapping is not performed.  This can be used when a *3b/table*
+potential is used as part of the *hybrid* pair style.  The NULL values
+are placeholders for atom types that will be used with other
+potentials.
+
+The three-body files have a ".3b" suffix. Lines that are not blank or
+comments (starting with #) define parameters for a triplet of
+elements. The parameters in a single entry specify to the 
+(three-body) cutoff distance and the tabulated
+three-body interaction. A single entry then contains:
+
+* element 1 (the center atom in a 3-body interaction)
+* element 2
+* element 3
+* cut (distance units)
+* filename
+* keyword
+* style
+* N
+
+The parameter :math:`cut` is the (three-body) cutoff distance.
+When set to 0, no interaction is calculated for this element triplet.
+The parameters *filename*, *keyword*, *style*, and *N* refer to
+the tabulated three-body potential.
+
+The tabulation is done on a three-dimensional grid of the two distances
+:math:`r_{ij}` and :math:`r_{ik}` as well as the angle :math:`\theta_{ijk}`
+which is constructed in the following way. There are two different cases.
+If element 2 and element 3 are of the same type (e.g. SiCC), the distance
+:math:`r_{ij}` is varied in "N" steps from rmin to rmax and the distance
+:math:`r_{ik}` is varied from :math:`r_{ij}` to rmax. This can be done,
+due to the symmetry of the triplet. If element 2 and element 3 are not
+of the same type (e.g. SiCSi), there is no additional symmetry and the 
+distance :math:`r_{ik}` is also varied from rmin to rmax in "N" steps.
+The angle :math:`\theta_{ijk}` is alsways varied in "2N" steps from
+(0.0 + 180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number
+of table entries is "M = N * N * (N+1)" for the symmetric (element 2 and element 3 
+are of the same type) and "M = 2 * N * N * N" for the general case
+(element 2 and element 3 are not of the same type).
+
+The forces on all three particles I, J, and K of a triplet
+of this type of thre-body interaction potential 
+(:math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`) lie within
+the plane defined by the three inter-particle distance vectors 
+:math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and :math:`{\mathbf r}_{jk}`.
+This property is used to project the forces onto the inter-particle
+distance vectors as follows
+
+.. math::
+
+   \begin{pmatrix}
+      {\mathbf f}_{i} \\
+      {\mathbf f}_{j} \\
+      {\mathbf f}_{k} \\
+   \end{pmatrix} =
+   \begin{pmatrix}
+      f_{i1} & f_{i2} & 0 \\
+      f_{j1} & 0 & f_{j2} \\
+      0 & f_{k1} & f_{k2} \\
+   \end{pmatrix}
+   \begin{pmatrix}
+      {\mathbf r}_{ij} \\
+      {\mathbf r}_{ik} \\
+      {\mathbf r}_{jk} \\
+   \end{pmatrix}
+
+and then tabulate the 6 force constants :math:`f_{i1}`, :math:`f_{i2}`, :math:`f_{j1}`,
+:math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, as well as the energy of a triplet e.
+Due to symmetry reasons, the following relations hold: :math:`f_{i1}=-f_{j1}`,
+:math:`f_{i2}=-f_{k1}`, and :math:`f_{j2}=-f_{k2}`. As in this pair style the
+forces are read in directly, a correct MD simulation is also performed in the case that
+the triplet energies are set to e=0.
+
+The *filename* specifies the file containing the tabulated energy and
+derivative values of :math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`.
+The *keyword* then specifies a section of the file. The
+format of this file is as follows (without the
+parenthesized comments):
+
+.. parsed-literal::
+
+   # Tabulated three-body potential for spce water (one or more comment or blank lines)
+
+   ENTRY1                                                                      (keyword is the first text on line)
+   N 12 rmin 2.55 rmax 3.65                                                    (N, rmin, rmax parameters)
+                                                                               (blank line)
+   1 2.55 2.55 3.75 -867.212 -611.273 867.212 21386.8 611.273 -21386.8  0.0    (index, r_ij, r_ik, theta, f_i1, f_i2, f_j1, f_j2, f_k1, f_k2, e)
+   2 2.55 2.55 11.25 -621.539 -411.189 621.539 5035.95 411.189 -5035.95  0.0
+   ...
+   1872 3.65 3.65 176.25 -0.00215132 -0.00412886 0.00215137 0.00111754 0.00412895 -0.00111757  0.0
+
+A section begins with a non-blank line whose first character is not a
+"#"; blank lines or lines starting with "#" can be used as comments
+between sections.  The first line begins with a keyword which
+identifies the section. The next line lists (in any
+order) one or more parameters for the table.  Each parameter is a
+keyword followed by one or more numeric values.
+
+The parameter "N" is required. It should be the same than the parameter "N" of the ".3b" file,
+otherwise its value is overwritten. "N" determines the number of table
+entries "M" that follow: "M = N * N * (N+1)" (symmetric triplet, e.g. SiCC) or
+"M = 2 * N * N * N" (asymmetric triplet, e.g. SiCSi). Therefore "M = 12 * 12 * 13 = 1872"
+in the above symmetric example. The parameters "rmin" and "rmax" are also required
+and determine the minimum and maximum of the inter-particle distances
+:math:`r_{ij}` and :math:`r_{ik}`.
+
+Following a blank line, the next M lines of the angular table file list the tabulated values.
+On each line, the first value is the index from 1 to M, the second value is the distance
+:math:`r_{ij}`, the third value is the distance :math:`r_{ik}`, the fourth value
+is the angle :math:`\theta_{ijk})`, the next six values are the force constants :math:`f_{i1}`,
+:math:`f_{i2}`, :math:`f_{j1}`, :math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, and the
+last value is the energy e.
+
+Note that one three-body potential file can contain many sections, each with a tabulated
+potential. LAMMPS reads the file section by section until it finds
+one that matches the specified *keyword* of appropriate section of the ".3b" file.
+
+At the moment, only the *style* *linear* is allowed and implemented. After reading in the
+force table, it is internally stored in LAMMPS as a lookup table. For each triplet
+configuration occuring in the simulation within the cutoff distance,
+the next nearest tabulated triplet configuration is looked up. No interpolation is done.
+This allows for a very efficient force calculation
+with the stored force constants and energies. Due to the know table structure, the lookup
+can be done efficiently. It has been tested (:ref:`Scherer2 <Scherer2>`) that with a reasonably
+small bin size, the accuracy and speed is comparable to that of a Stillinger-Weber potential
+with tabulated three-body interactions (:doc:`pair_style sw/table <pair_sw_table>`) while
+the table format of this pair style allows for more flexible three-body interactions.
+
+As for the Stillinger-Weber potential, the three-body potential file must contain entries for all the
+elements listed in the pair_coeff command.  It can also contain
+entries for additional elements not being used in a particular
+simulation; LAMMPS ignores those entries.
+
+For a single-element simulation, only a single entry is required
+(e.g. SiSiSi).  For a two-element simulation, the file must contain 8
+entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
+specify 3b parameters for all permutations of the two elements
+interacting in three-body configurations.  Thus for 3 elements, 27
+entries would be required, etc.
+
+As annotated above, the first element in the entry is the center atom
+in a three-body interaction. Thus an entry for SiCC means a Si atom
+with 2 C atoms as neighbors. The tabulated three-body forces can in
+principle be specific to the three elements of the configuration.
+However, the user must ensure that it makes physically sense.
+E.g., the tabulated three-body forces for the
+entries CSiC and CCSi should be the same exchanging :math:`r_{ij}` with
+r_{ik}, :math:`f_{j1}` with :math:`f_{k1}`, 
+and :math:`f_{j2}` with :math:`f_{k2}`.
+
+
+----------
+
+Mixing, shift, table, tail correction, restart, rRESPA info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+As all interactions are tabulated, no mixing is performed.
+
+This pair style does not support the :doc:`pair_modify <pair_modify>`
+shift, table, and tail options.
+
+This pair style does not write its information to :doc:`binary restart files <restart>`, since it is stored in potential files.
+Thus, you need to re-specify the pair_style and pair_coeff commands in an input
+script that reads a restart file.
+
+This pair style can only be used via the *pair* keyword of the
+:doc:`run_style respa <run_style>` command.  It does not support the
+*inner*, *middle*, *outer* keywords.
+
+----------
+
+Restrictions
+""""""""""""
+
+This is a user pair style. For more information, see :ref:`Scherer2 <Scherer2>`. It is only enabled
+if LAMMPS was explicitly built with it.
+
+This pair style requires the :doc:`newton <newton>` setting to be "on"
+for pair interactions.
+
+For an example of a three-body potential file, have a look at the tutorial
+in the tutorial folder.
+
+Related commands
+""""""""""""""""
+
+:doc:`pair_coeff <pair_coeff>`
+
+
+----------
+
+.. _Scherer2:
+
+**(Scherer2)** C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, J. Chem. Theor. Comp. 16, 3194–3204 (2020).
+

From 18c9960db033fb24e035b80ef7c090614be4c82f Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Thu, 26 May 2022 14:25:24 +0200
Subject: [PATCH 218/585] examples/pair_sw_3b_table/README: minor correction

---
 examples/PACKAGES/pair_sw_3b_table/README | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/PACKAGES/pair_sw_3b_table/README b/examples/PACKAGES/pair_sw_3b_table/README
index 9d158bf392..690adbc30a 100644
--- a/examples/PACKAGES/pair_sw_3b_table/README
+++ b/examples/PACKAGES/pair_sw_3b_table/README
@@ -4,7 +4,7 @@ Example for pair style sw/table
 This example contains all required input files for the simulation of CG SPC/E water with
 the user pair style sw/table, as well as a run.sh script.
 
-To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.h.
+To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.cpp.
 
 Running the simulation, you will reproduce results of the following publication:
 

From b8dfb23ede3dd7f781264baec0b902c99baa24e2 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Thu, 26 May 2022 14:32:12 +0200
Subject: [PATCH 219/585] examples/PACKAGES/pair_sw_3b_table/README:
 corrections in the text

---
 examples/PACKAGES/pair_sw_3b_table/README | 29 +++++++++++------------
 1 file changed, 14 insertions(+), 15 deletions(-)

diff --git a/examples/PACKAGES/pair_sw_3b_table/README b/examples/PACKAGES/pair_sw_3b_table/README
index 690adbc30a..2d00030fea 100644
--- a/examples/PACKAGES/pair_sw_3b_table/README
+++ b/examples/PACKAGES/pair_sw_3b_table/README
@@ -1,8 +1,8 @@
-Example for pair style sw/table
-================================
+Example for pair style sw/3b/table
+
 
 This example contains all required input files for the simulation of CG SPC/E water with
-the user pair style sw/table, as well as a run.sh script.
+the user pair style sw/3b/table, as well as a run.sh script.
 
 To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.cpp.
 
@@ -10,10 +10,10 @@ Running the simulation, you will reproduce results of the following publication:
 
 C. Scherer, and D. Andrienko, Understanding three-body contributions to coarse-grained force fields, Phys. Chem. Chem. Phys, 20(34):22387–22394, 2018, http://xlink.rsc.org/?DOI=C8CP00746B
 
-Here, a water molecule is represented by one coarse-grained (CG) bead. The
-two-body (table_CG_CG.txt) and three-body angular (table_CG_CG_CG.txt) interaction potentials
-have been parametrized with force-matching (FM) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca).
-For more details, have a look at the publication. For a example on the parametrization, have a look at
+Here, a water molecule is represented by one coarse-grained (CG) bead.
+The two-body (table_CG_CG.txt) and three-body angular (table_CG_CG_CG.txt) interaction potentials have been parametrized with force-matching (FM) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca).
+For more details, have a look at the publication.
+For a example on the parametrization, have a look at
 https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and
 https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/spce/3body_sw.
 
@@ -22,20 +22,19 @@ of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger-
 
 The lammps input file contains the lines specifying the pair style and coefficients:
 
-- pair_style  hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair_style table with 1200 linear table entries and the pair_style sw/3b/table
+- pair_style  hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/3b/table
 - pair_coeff  1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table
-- pair_coeff  * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair_style sw/3b/table
+- pair_coeff  * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/3b/table
 
-A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the
-pair style sw/table is only used to calculate the three-body forces. Therefore, in the Stillinger-Weber file all
-parameters refering to two-body interactions are set to zero. As explained in the documentation of this pair
-style, the .sw file contains the
-additional lines refering to the tabulated angular potential:
+A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/3b/table is only used to calculate the three-body forces.
+Therefore, in the Stillinger-Weber file all parameters refering to two-body interactions are set to zero.
+As explained in the documentation of this pair style, the .sw file contains the additional lines refering to the tabulated angular potential:
 
 - table_CG_CG_CG.txt - file name of tabulated angular potential
 - VOTCA - keyword for tabulated angular potential
 - linear - angular table is of linear style
 - 1001 - 1001 table entries
 
-The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps.
+The LAMMPS simulation is a standard nvt simulation.
+A dump file is output with the positions and forces every 10 time steps.
 You can calculate the pair distribution and compare it to the one(s) in the publicattion.

From e890e5718e9a980fa7013d5ad2d0881836aae960 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Thu, 26 May 2022 14:45:22 +0200
Subject: [PATCH 220/585] examples/PACKAGES/pair_3b_table: added example for
 new pair style 3b/table

---
 examples/PACKAGES/pair_3b_table/1-1-1.table   | 1875 +++++++++
 examples/PACKAGES/pair_3b_table/1-1-2.table   | 3459 +++++++++++++++++
 .../PACKAGES/pair_3b_table/CG-CG-CG.dist.new  |   63 +
 .../PACKAGES/pair_3b_table/CG-CG.dist.new     |  301 ++
 examples/PACKAGES/pair_3b_table/README        |   65 +
 .../pair_3b_table/calculate_distributions.xml |   29 +
 examples/PACKAGES/pair_3b_table/run.sh        |    8 +
 examples/PACKAGES/pair_3b_table/spce.3b       |    8 +
 examples/PACKAGES/pair_3b_table/spce.data     | 1015 +++++
 examples/PACKAGES/pair_3b_table/spce.in       |   43 +
 examples/PACKAGES/pair_3b_table/spce_2.3b     |   71 +
 examples/PACKAGES/pair_3b_table/spce_2.data   | 1016 +++++
 examples/PACKAGES/pair_3b_table/spce_2.in     |   43 +
 .../PACKAGES/pair_3b_table/table_CG_CG.txt    | 1203 ++++++
 14 files changed, 9199 insertions(+)
 create mode 100644 examples/PACKAGES/pair_3b_table/1-1-1.table
 create mode 100644 examples/PACKAGES/pair_3b_table/1-1-2.table
 create mode 100644 examples/PACKAGES/pair_3b_table/CG-CG-CG.dist.new
 create mode 100644 examples/PACKAGES/pair_3b_table/CG-CG.dist.new
 create mode 100644 examples/PACKAGES/pair_3b_table/README
 create mode 100644 examples/PACKAGES/pair_3b_table/calculate_distributions.xml
 create mode 100755 examples/PACKAGES/pair_3b_table/run.sh
 create mode 100644 examples/PACKAGES/pair_3b_table/spce.3b
 create mode 100644 examples/PACKAGES/pair_3b_table/spce.data
 create mode 100644 examples/PACKAGES/pair_3b_table/spce.in
 create mode 100644 examples/PACKAGES/pair_3b_table/spce_2.3b
 create mode 100644 examples/PACKAGES/pair_3b_table/spce_2.data
 create mode 100644 examples/PACKAGES/pair_3b_table/spce_2.in
 create mode 100644 examples/PACKAGES/pair_3b_table/table_CG_CG.txt

diff --git a/examples/PACKAGES/pair_3b_table/1-1-1.table b/examples/PACKAGES/pair_3b_table/1-1-1.table
new file mode 100644
index 0000000000..76d8f8a9ec
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/1-1-1.table
@@ -0,0 +1,1875 @@
+ENTRY1
+N 12 rmin 2.55 rmax 3.65
+
+1 2.55 2.55 3.75 -867.212 -611.273 867.212 21386.8 611.273 -21386.8  0.0
+2 2.55 2.55 11.25 -621.539 -411.189 621.539 5035.95 411.189 -5035.95  0.0
+3 2.55 2.55 18.75 -394.167 -243.287 394.167 1722.21 243.287 -1722.21  0.0
+4 2.55 2.55 26.25 -218.789 -127.402 218.789 560.206 127.402 -560.206  0.0
+5 2.55 2.55 33.75 -104.252 -59.5774 104.252 156.639 59.5774 -156.639  0.0
+6 2.55 2.55 41.25 -41.0722 -24.6716 41.072 36.4446 24.6716 -36.4446  0.0
+7 2.55 2.55 48.75 -12.357 -8.38061 12.3571 7.1117 8.38062 -7.1117  0.0
+8 2.55 2.55 56.25 -2.29912 -1.68047 2.29907 0.91657 1.68048 -0.916568  0.0
+9 2.55 2.55 63.75 -0.0509977 0.327321 0.0509129 -0.304729 -0.327319 0.30474  0.0
+10 2.55 2.55 71.25 0.0345509 0.431792 -0.0345867 -0.382614 -0.431782 0.382616  0.0
+11 2.55 2.55 78.75 -0.00019898 0.179593 0.000319523 -0.292658 -0.179608 0.292661  0.0
+12 2.55 2.55 86.25 0.154169 0.138217 -0.154088 -0.302917 -0.138224 0.302914  0.0
+13 2.55 2.55 93.75 0.327691 0.263922 -0.327675 -0.340147 -0.263894 0.340148  0.0
+14 2.55 2.55 101.25 0.382895 0.350591 -0.382883 -0.297308 -0.350546 0.297312  0.0
+15 2.55 2.55 108.75 0.300955 0.297417 -0.300746 -0.173862 -0.297437 0.173872  0.0
+16 2.55 2.55 116.25 0.138507 0.141879 -0.138328 -0.0349372 -0.1418 0.0349415  0.0
+17 2.55 2.55 123.75 -0.0287949 -0.0286834 0.0286744 0.065848 0.0287665 -0.0658601  0.0
+18 2.55 2.55 131.25 -0.160323 -0.164235 0.160302 0.120341 0.164191 -0.120297  0.0
+19 2.55 2.55 138.75 -0.274013 -0.280673 0.274077 0.156939 0.280642 -0.156913  0.0
+20 2.55 2.55 146.25 -0.42361 -0.430992 0.423711 0.212433 0.430824 -0.212358  0.0
+21 2.55 2.55 153.75 -0.648177 -0.651719 0.648516 0.305821 0.651726 -0.305791  0.0
+22 2.55 2.55 161.25 -0.93181 -0.926724 0.931895 0.426805 0.926702 -0.426778  0.0
+23 2.55 2.55 168.75 -1.20276 -1.18735 1.20273 0.541966 1.18745 -0.542019  0.0
+24 2.55 2.55 176.25 -1.36933 -1.34705 1.3691 0.612284 1.34703 -0.612297  0.0
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diff --git a/examples/PACKAGES/pair_3b_table/1-1-2.table b/examples/PACKAGES/pair_3b_table/1-1-2.table
new file mode 100644
index 0000000000..528627f03a
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/1-1-2.table
@@ -0,0 +1,3459 @@
+ENTRY1
+N 12 rmin 2.55 rmax 3.65
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diff --git a/examples/PACKAGES/pair_3b_table/CG-CG-CG.dist.new b/examples/PACKAGES/pair_3b_table/CG-CG-CG.dist.new
new file mode 100644
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diff --git a/examples/PACKAGES/pair_3b_table/README b/examples/PACKAGES/pair_3b_table/README
new file mode 100644
index 0000000000..d01c00afdd
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/README
@@ -0,0 +1,65 @@
+Example for pair style 3b/table
+
+
+This example contains all required input files for the simulation of CG SPC/E water with
+the user pair style 3b/table, as well as a run.sh script.
+
+To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_3b_table.h and pair_3b_table.cpp.
+
+Running the simulations, you will reproduce results of the following publication:
+
+C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids, J. Chem. Theor. Comp., 16(5):3194–3204, 2020, https://doi.org/10.1021/acs.jctc.9b01256
+
+Here, a water molecule is represented by one coarse-grained (CG) bead. The example contains
+two parts.
+The three-body (force) tables for both parts (1-1-1.table and 1-1-2.table) have been parametrized with the kernel-based machine learning (ML) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca).
+For a general description of the table format have a look at the documentation of this pair style.
+For a example on the parametrization, have a look at https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and
+https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml.
+In both cases, the parametrization has been done according to the three-body forces of the FM tabulated Stillinger-Weber (sw/3b/table) potential with the covariant meshing technique with the settings files used in https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning.
+
+For the first part of example, the folder contains the contains the LAMMPS data file (spce.data) with the starting configuration of 1000 CG water molecules, an input file (spce.in) and a three-body file (spce.3b).
+
+The lammps input file contains the lines specifying the pair style and coefficients:
+
+- pair_style   hybrid/overlay table linear 1200 3b/table - use a combination of pair style table with 1200 linear table entries and the pair style 3b/table
+- pair_coeff   1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table
+- pair_coeff   * * 3b/table spce.3b type - set the name of 3body file and bead type for the pair style 3b/table
+
+A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style 3b/table is only used to calculate the three-body forces.
+The tabulated pair interaction is the same as in the example of the sw/3b/table pair style: examples/PACKAGES/pair_sw_3b_table
+
+To run the simulation, one needs an additional 3body file (spce.3b).
+It has the following structure:
+
+- type - relates to keyword type in LAMMPS input file
+- type - relates to keyword type in LAMMPS input file
+- type - relates to keyword type in LAMMPS input file
+- 3.7 - cutoff in Ang
+- 1-1-1.table - name of 3-body force table
+- ENTRY1 - keyword in 3-body force table for this interaction
+- linear - interpolation is linear
+- 12 - number of grid points in radial direction (automatically sets grid size, in this case to 1872)
+
+As there is only one atom type (1), the force table is symmetric and contains "M = N * N * (N+1)" (12 * 12 * 13 = 1872) entries.
+
+The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps.
+You can calculate the pair distribution and compare it to the ones in the publication.
+
+For the second part of the example, have a look at the LAMMPS data file (spce_2.data), the input file (spce_2.in) and the three-body file (spce_2.3b).
+Running the second part, you will in fact perform the same MD simulation as in the first part of the example. However, the atom type of the first 100 CG water molecules has been changed from 1 to 2.
+This is done to demonstrate how to run a simulation with different atom types.
+
+Again, lammps input file (spce_2.in) contains the lines specifying the pair style and coefficients:
+
+- pair_style  hybrid/overlay table linear 1200 3b/table - use a combination of pair style table with 1200 linear table entries and the pair style 3b/table
+- pair_coeff  1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table
+- pair_coeff  * * 3b/table spce_2.3b type1 type2 - set the name of 3body file and bead type for the pair style 3b/table
+
+Now, the atom type 1 is mapped to the element type1 and the atom type 2 is mapped to the element type2 in the 3body file (spce_2.3b).
+For this (artificial) two-element simulation, the 3body file now contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2 type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2 type2 type1, type2 type2 type2.
+Each entry has the same structure as above. However, entries where the second and the third element are different require a different force table (1-1-2.table) instead of (1-1-1.table).
+1-1-2.table contains exactly the force constants as 1-1-1.table.
+However it has to have the asymmetric structure where both interparticle distances (r_ij and r_ik) are varied from rmin to rmax and therefore contains "M = 2 * N * N * N" (2 * 12 * 12 * 12 = 3456) entries.
+
+Now run the simulation. The theromodynamic output, as well as, the pair correlation function should be exactly the same as for the first part of the example.
diff --git a/examples/PACKAGES/pair_3b_table/calculate_distributions.xml b/examples/PACKAGES/pair_3b_table/calculate_distributions.xml
new file mode 100644
index 0000000000..f2510d4f21
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/calculate_distributions.xml
@@ -0,0 +1,29 @@
+<cg>
+  <!-- nbsearch grid is default setting -->
+  <nbsearch>grid</nbsearch>
+ 
+  <!-- non-bonded interaction entry -->
+  <non-bonded>
+   <!-- name of the interaction -->
+    <name>CG-CG</name>
+    <type1>1</type1>
+    <type2>1</type2>
+    <min>0.0</min>
+    <max>15.0</max>
+    <step>0.05</step>    
+  </non-bonded>
+  
+  <!-- non-bonded interaction entry -->
+  <non-bonded>
+   <!-- name of the interaction -->
+    <name>CG-CG-CG</name>
+    <threebody>1</threebody>
+    <type1>1</type1>
+    <type2>1</type2>
+    <type3>1</type3>
+    <min>0.0</min>
+    <max>3.1</max>
+    <step>0.05</step>
+    <cut>3.7</cut>
+  </non-bonded>
+</cg>
diff --git a/examples/PACKAGES/pair_3b_table/run.sh b/examples/PACKAGES/pair_3b_table/run.sh
new file mode 100755
index 0000000000..c87c01e23e
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/run.sh
@@ -0,0 +1,8 @@
+#! /bin/bash -e
+
+#run the LAMMPS simulation of the first part of the tutorial (needs a current LAMMPS version compiled with the user pair_style 3b/table)
+lmp < spce.in > spce.out
+
+#run the LAMMPS simulation of the second part of the tutorial (needs a current LAMMPS version compiled with the user pair_style 3b/table)
+lmp < spce_2.in > spce_2.out
+
diff --git a/examples/PACKAGES/pair_3b_table/spce.3b b/examples/PACKAGES/pair_3b_table/spce.3b
new file mode 100644
index 0000000000..07f9b66433
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/spce.3b
@@ -0,0 +1,8 @@
+type
+type
+type
+3.7 # cut in Ang
+1-1-1.table
+ENTRY1
+linear
+12
diff --git a/examples/PACKAGES/pair_3b_table/spce.data b/examples/PACKAGES/pair_3b_table/spce.data
new file mode 100644
index 0000000000..a56ab1b10c
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/spce.data
@@ -0,0 +1,1015 @@
+Data File for CG Water
+
+1000 atoms
+1 atom types
+
+0 31.0648 xlo xhi
+0 31.0648 ylo yhi
+0 31.0648 zlo zhi
+
+Masses
+
+1 18.0154
+
+Atoms
+
+1  1 18.26 24.7 15.77
+2  1 12.63 1.42 27.01
+3  1 10.39 29.11 13.56
+4  1 26.47 16.64 7.23
+5  1 10.66 23.41 27.33
+6  1 19.08 3.2 21.63
+7  1 11.17 26.19 1.44
+8  1 4.61 4.04 25.72
+9  1 4.61 22.91 8.33
+10  1 30.61 22.71 25.18
+11  1 6.38 18.92 16.87
+12  1 17.83 12.53 11.09
+13  1 14.89 2.43 22.44
+14  1 28.36 30.9 26.38
+15  1 25.73 28.56 8.32
+16  1 19.61 20.22 4.43
+17  1 25.96 30.32 24.22
+18  1 14.51 17.35 16.41
+19  1 30.23 17.26 10.71
+20  1 22.68 23.23 2.3
+21  1 10.89 15.76 14.33
+22  1 1.46 20.46 12.48
+23  1 12.73 19.57 2.71
+24  1 1.21 12.02 9.88
+25  1 2.63 14.4 23.71
+26  1 16.91 20.37 4.73
+27  1 28.02 7.7 30.08
+28  1 21.22 22.47 19.66
+29  1 14.0 28.15 0.14
+30  1 19.62 19.73 1.11
+31  1 28.29 24.36 10.15
+32  1 14.05 1.1 17.64
+33  1 12.2 23.75 24.83
+34  1 24.56 26.02 13.57
+35  1 12.13 8.39 7.17
+36  1 20.47 22.28 25.02
+37  1 11.06 7.63 24.11
+38  1 6.52 22.64 30.46
+39  1 16.51 24.78 18.58
+40  1 30.18 20.56 29.19
+41  1 25.26 7.8 25.98
+42  1 20.37 4.16 3.88
+43  1 18.85 27.34 27.83
+44  1 17.72 29.84 12.78
+45  1 19.26 14.48 19.38
+46  1 29.73 4.46 4.96
+47  1 9.52 26.27 30.33
+48  1 6.55 9.25 20.32
+49  1 10.49 1.91 23.31
+50  1 17.63 1.17 14.48
+51  1 1.56 25.17 4.69
+52  1 9.08 10.39 2.29
+53  1 25.92 7.4 21.53
+54  1 25.3 5.14 28.4
+55  1 5.63 23.26 19.85
+56  1 9.6 9.85 24.85
+57  1 3.32 2.77 9.12
+58  1 28.54 15.28 22.18
+59  1 20.45 8.24 18.25
+60  1 12.86 3.73 11.61
+61  1 7.42 12.05 13.54
+62  1 1.73 28.54 25.27
+63  1 3.25 22.18 23.7
+64  1 3.27 25.38 2.24
+65  1 13.46 15.67 19.28
+66  1 31.0 6.91 13.61
+67  1 4.85 27.3 12.67
+68  1 24.48 13.52 4.98
+69  1 23.93 29.62 19.71
+70  1 5.03 13.35 19.5
+71  1 24.58 13.46 19.59
+72  1 7.42 6.82 9.03
+73  1 28.76 15.1 3.33
+74  1 12.38 17.21 6.63
+75  1 15.75 21.23 27.02
+76  1 4.58 5.06 28.19
+77  1 26.04 23.3 25.38
+78  1 30.02 7.27 9.52
+79  1 6.93 10.03 24.54
+80  1 5.61 26.93 27.34
+81  1 29.12 19.12 5.54
+82  1 18.44 27.8 14.75
+83  1 14.1 23.13 9.78
+84  1 24.12 5.55 20.72
+85  1 2.52 10.99 18.44
+86  1 1.76 6.41 21.47
+87  1 25.22 9.56 30.66
+88  1 11.87 13.25 9.12
+89  1 19.46 0.3 22.07
+90  1 28.82 12.29 11.36
+91  1 28.47 30.29 14.09
+92  1 25.51 20.94 24.33
+93  1 1.14 25.4 8.76
+94  1 1.33 27.98 3.09
+95  1 20.57 26.97 -0.04
+96  1 22.73 1.18 0.62
+97  1 19.16 16.99 30.52
+98  1 0.39 9.65 9.02
+99  1 4.41 7.21 3.22
+100  1 11.07 30.64 25.91
+101  1 7.93 25.84 26.26
+102  1 26.76 2.51 2.93
+103  1 30.8 18.15 18.49
+104  1 10.2 7.46 30.44
+105  1 4.77 20.39 26.99
+106  1 25.27 26.77 1.64
+107  1 28.51 13.99 9.33
+108  1 13.86 8.04 24.9
+109  1 30.67 29.88 23.01
+110  1 29.49 30.58 30.02
+111  1 28.74 5.08 30.95
+112  1 13.21 4.31 30.96
+113  1 5.27 3.66 5.02
+114  1 29.43 7.99 17.07
+115  1 4.19 1.37 16.63
+116  1 1.27 27.81 16.56
+117  1 30.64 5.73 25.91
+118  1 10.33 5.33 26.48
+119  1 11.56 21.77 14.77
+120  1 26.46 27.17 5.7
+121  1 14.85 25.79 8.64
+122  1 22.62 6.18 17.61
+123  1 3.45 18.53 11.84
+124  1 11.65 18.17 15.97
+125  1 23.16 17.0 1.5
+126  1 18.92 16.01 3.98
+127  1 30.05 0.25 5.23
+128  1 26.06 11.96 21.96
+129  1 16.82 2.0 10.25
+130  1 19.58 2.63 24.75
+131  1 20.09 14.75 26.62
+132  1 3.14 0.05 26.13
+133  1 4.86 11.79 12.99
+134  1 1.86 11.32 28.57
+135  1 8.82 28.6 6.22
+136  1 20.85 24.68 23.87
+137  1 7.58 25.15 3.44
+138  1 23.46 9.13 8.11
+139  1 6.45 10.24 27.37
+140  1 15.06 10.35 26.71
+141  1 13.8 18.39 26.5
+142  1 5.11 7.7 5.83
+143  1 23.27 23.16 6.67
+144  1 6.33 1.31 11.37
+145  1 14.66 22.28 21.43
+146  1 7.9 8.65 0.61
+147  1 21.83 3.67 26.17
+148  1 1.41 23.66 11.09
+149  1 10.19 17.23 22.71
+150  1 29.53 27.31 23.19
+151  1 28.69 11.38 2.33
+152  1 1.07 2.97 14.53
+153  1 23.47 30.53 14.32
+154  1 1.59 18.83 14.75
+155  1 20.38 30.6 24.38
+156  1 19.81 29.95 27.9
+157  1 12.68 27.59 26.46
+158  1 20.46 9.14 29.06
+159  1 8.69 13.98 24.71
+160  1 0.72 9.29 30.28
+161  1 11.81 20.55 12.28
+162  1 23.8 13.8 9.4
+163  1 13.63 0.51 0.95
+164  1 2.33 6.68 14.95
+165  1 15.98 6.35 25.28
+166  1 7.38 14.88 18.44
+167  1 17.07 20.48 29.16
+168  1 14.53 1.49 8.4
+169  1 28.45 1.21 20.58
+170  1 0.07 5.28 29.45
+171  1 26.0 9.98 15.37
+172  1 14.56 6.91 14.46
+173  1 20.6 9.09 23.04
+174  1 26.02 4.59 0.14
+175  1 5.21 21.9 17.55
+176  1 2.44 7.72 1.47
+177  1 1.25 30.0 13.48
+178  1 27.27 23.13 14.61
+179  1 24.04 15.61 21.64
+180  1 25.13 5.24 17.43
+181  1 4.2 15.98 12.34
+182  1 26.92 13.54 12.87
+183  1 3.38 19.38 9.08
+184  1 27.75 25.03 2.15
+185  1 26.13 20.68 16.54
+186  1 8.3 14.6 13.49
+187  1 3.04 22.87 29.93
+188  1 9.5 26.41 21.23
+189  1 6.53 2.16 2.75
+190  1 6.37 29.04 2.63
+191  1 26.58 4.38 19.69
+192  1 28.44 6.56 14.66
+193  1 25.55 11.1 28.03
+194  1 25.5 18.39 28.73
+195  1 27.67 23.47 5.65
+196  1 13.69 14.81 16.17
+197  1 22.97 27.61 24.11
+198  1 2.06 18.58 30.22
+199  1 2.07 7.13 29.2
+200  1 13.0 7.26 17.76
+201  1 10.04 16.22 30.62
+202  1 6.54 9.8 17.47
+203  1 5.65 12.68 0.64
+204  1 20.84 20.25 23.02
+205  1 22.48 27.63 21.48
+206  1 15.61 22.73 5.36
+207  1 3.52 30.36 6.24
+208  1 6.38 17.25 26.36
+209  1 14.13 10.57 22.63
+210  1 10.22 25.11 3.64
+211  1 16.63 14.7 25.08
+212  1 3.51 29.69 2.76
+213  1 19.2 11.9 21.44
+214  1 30.8 23.85 14.75
+215  1 21.02 14.34 12.4
+216  1 2.75 22.13 27.29
+217  1 29.27 14.29 6.8
+218  1 8.44 20.67 5.23
+219  1 9.42 20.06 22.95
+220  1 30.83 10.64 19.73
+221  1 19.33 14.14 8.94
+222  1 14.18 11.32 18.19
+223  1 26.55 2.39 28.55
+224  1 6.83 16.57 8.9
+225  1 13.98 8.79 1.97
+226  1 4.94 3.0 23.16
+227  1 25.39 29.46 0.63
+228  1 15.32 16.43 2.45
+229  1 5.26 29.73 29.87
+230  1 26.92 14.84 19.93
+231  1 11.87 30.08 4.52
+232  1 7.17 6.71 2.23
+233  1 10.46 1.13 18.11
+234  1 28.59 20.57 25.68
+235  1 26.54 4.84 8.44
+236  1 16.46 18.37 26.15
+237  1 30.53 0.74 15.31
+238  1 27.25 6.31 27.09
+239  1 22.42 1.65 3.87
+240  1 17.85 3.77 8.02
+241  1 11.82 8.23 11.15
+242  1 8.62 27.66 15.87
+243  1 25.19 1.89 18.37
+244  1 14.0 21.96 30.21
+245  1 29.3 1.73 28.29
+246  1 9.35 24.02 12.03
+247  1 1.05 21.5 0.35
+248  1 21.87 20.54 2.54
+249  1 10.59 15.98 17.51
+250  1 22.76 6.0 9.32
+251  1 0.31 9.13 11.87
+252  1 29.16 25.13 18.29
+253  1 1.23 29.08 7.75
+254  1 30.01 28.49 26.21
+255  1 1.87 5.92 5.03
+256  1 1.15 10.27 22.35
+257  1 11.83 10.31 5.16
+258  1 20.89 8.28 8.14
+259  1 13.48 11.78 28.37
+260  1 6.82 10.48 10.25
+261  1 7.34 4.49 18.73
+262  1 5.49 22.37 14.23
+263  1 12.31 21.05 27.47
+264  1 24.09 17.4 8.65
+265  1 22.03 11.54 20.98
+266  1 16.68 13.17 0.68
+267  1 5.52 1.47 8.78
+268  1 14.95 11.83 7.95
+269  1 5.9 10.66 7.12
+270  1 10.06 11.28 30.73
+271  1 17.72 10.71 27.46
+272  1 13.6 6.23 10.82
+273  1 23.42 30.72 9.31
+274  1 23.27 4.25 3.8
+275  1 13.79 8.37 21.07
+276  1 5.01 30.13 12.61
+277  1 26.04 24.45 17.25
+278  1 22.59 14.31 0.81
+279  1 23.74 10.37 17.17
+280  1 23.4 8.52 12.55
+281  1 10.53 23.97 21.96
+282  1 0.69 13.92 28.42
+283  1 6.94 6.27 15.01
+284  1 29.8 20.92 3.41
+285  1 10.19 20.68 19.0
+286  1 26.38 25.4 28.89
+287  1 12.34 26.9 8.27
+288  1 15.0 7.69 6.4
+289  1 24.75 13.1 2.24
+290  1 4.5 20.58 6.78
+291  1 23.27 18.25 11.48
+292  1 25.92 26.39 22.66
+293  1 24.63 4.21 6.52
+294  1 16.68 15.05 15.6
+295  1 26.39 16.17 29.89
+296  1 10.12 6.21 8.63
+297  1 14.41 14.67 12.23
+298  1 19.59 3.47 1.47
+299  1 28.21 22.43 18.25
+300  1 27.87 29.74 11.47
+301  1 22.53 24.1 13.94
+302  1 12.55 1.58 29.82
+303  1 17.45 21.28 8.34
+304  1 16.3 10.75 16.22
+305  1 16.34 13.25 17.65
+306  1 8.44 4.52 0.93
+307  1 17.47 23.79 2.3
+308  1 29.04 26.8 5.13
+309  1 13.13 11.34 24.9
+310  1 24.33 13.0 13.32
+311  1 8.21 29.74 24.23
+312  1 21.79 28.0 5.85
+313  1 13.74 20.08 10.26
+314  1 20.92 24.38 6.01
+315  1 9.83 29.56 17.99
+316  1 26.66 30.76 2.95
+317  1 24.34 3.08 1.67
+318  1 28.09 10.69 23.33
+319  1 7.08 25.28 0.77
+320  1 15.34 1.12 29.82
+321  1 26.07 12.55 7.74
+322  1 16.85 0.81 21.24
+323  1 9.96 0.57 6.36
+324  1 29.4 2.54 1.18
+325  1 5.81 1.0 5.42
+326  1 25.16 24.89 11.15
+327  1 15.43 24.93 13.71
+328  1 24.6 10.06 10.58
+329  1 20.4 12.04 15.51
+330  1 15.72 18.9 0.21
+331  1 16.5 17.21 28.81
+332  1 16.79 3.11 12.74
+333  1 22.75 6.22 6.6
+334  1 8.09 19.86 30.92
+335  1 24.15 8.75 23.65
+336  1 12.24 30.51 15.39
+337  1 8.15 26.8 18.69
+338  1 0.1 15.0 15.49
+339  1 29.84 15.71 30.0
+340  1 15.39 18.25 11.17
+341  1 1.2 15.49 18.8
+342  1 27.55 9.81 17.9
+343  1 18.93 8.9 10.06
+344  1 28.35 12.36 4.82
+345  1 11.21 13.71 30.62
+346  1 2.5 16.67 16.33
+347  1 0.47 4.2 6.99
+348  1 23.72 4.38 12.28
+349  1 16.59 3.54 16.9
+350  1 17.31 17.81 15.8
+351  1 11.58 0.3 21.21
+352  1 23.67 21.91 15.84
+353  1 7.74 2.78 23.52
+354  1 14.34 9.65 4.52
+355  1 23.35 10.88 14.55
+356  1 3.51 10.03 20.99
+357  1 14.63 21.34 1.75
+358  1 24.37 8.39 2.96
+359  1 14.8 15.5 30.48
+360  1 2.59 1.32 12.76
+361  1 0.16 13.81 25.49
+362  1 11.26 10.11 27.84
+363  1 27.8 18.65 15.07
+364  1 5.07 5.43 21.33
+365  1 14.06 5.26 19.67
+366  1 3.76 18.23 19.36
+367  1 26.68 27.25 10.67
+368  1 7.72 19.58 13.64
+369  1 29.48 16.94 16.45
+370  1 28.18 13.38 30.28
+371  1 29.97 10.41 16.17
+372  1 11.97 28.73 29.31
+373  1 14.88 0.79 25.43
+374  1 8.98 23.85 7.66
+375  1 4.78 8.21 9.79
+376  1 21.74 20.61 28.64
+377  1 20.36 18.75 17.92
+378  1 12.61 21.65 23.18
+379  1 6.36 29.76 8.49
+380  1 12.51 26.69 18.69
+381  1 22.2 17.41 6.86
+382  1 11.7 6.53 21.66
+383  1 4.62 16.22 3.24
+384  1 0.76 13.73 0.83
+385  1 21.91 13.43 5.67
+386  1 17.36 6.16 4.12
+387  1 0.34 28.1 11.89
+388  1 2.43 26.92 20.47
+389  1 0.99 22.41 4.14
+390  1 23.77 24.66 24.16
+391  1 22.41 7.79 20.57
+392  1 16.4 22.82 23.46
+393  1 24.68 28.28 17.44
+394  1 14.99 26.21 27.12
+395  1 0.75 13.41 7.7
+396  1 16.43 5.69 21.09
+397  1 19.5 6.71 27.89
+398  1 14.32 17.4 22.9
+399  1 29.04 27.81 19.17
+400  1 9.52 19.68 10.69
+401  1 5.33 27.17 17.3
+402  1 5.2 12.64 9.11
+403  1 9.8 6.14 19.74
+404  1 9.86 22.71 1.2
+405  1 0.84 12.31 14.9
+406  1 18.79 12.07 17.76
+407  1 27.21 25.79 14.27
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+947  1 21.53 0.93 7.84
+948  1 2.69 22.51 17.17
+949  1 19.29 22.12 6.05
+950  1 23.68 2.14 11.01
+951  1 27.14 17.8 3.72
+952  1 2.22 14.81 3.31
+953  1 23.1 6.43 14.62
+954  1 0.22 12.59 3.57
+955  1 13.21 22.86 3.67
+956  1 13.45 2.1 20.14
+957  1 12.52 17.12 0.46
+958  1 3.07 27.45 9.03
+959  1 15.33 10.95 11.78
+960  1 0.05 4.26 9.75
+961  1 23.05 16.98 24.69
+962  1 16.15 16.28 6.51
+963  1 30.05 28.87 9.61
+964  1 6.67 29.5 16.95
+965  1 21.95 14.44 14.94
+966  1 22.58 22.47 30.33
+967  1 21.34 19.29 9.9
+968  1 29.31 21.79 20.79
+969  1 5.55 2.56 30.23
+970  1 25.88 3.17 22.22
+971  1 22.38 18.32 30.08
+972  1 6.27 19.24 8.86
+973  1 0.34 24.29 1.49
+974  1 20.49 24.13 0.25
+975  1 2.94 1.41 2.74
+976  1 24.88 25.38 7.35
+977  1 28.18 14.89 14.6
+978  1 7.84 30.36 4.39
+979  1 14.54 9.59 14.4
+980  1 27.63 12.3 15.83
+981  1 11.15 14.17 27.97
+982  1 25.27 20.88 8.35
+983  1 17.06 14.76 27.78
+984  1 3.9 14.79 15.06
+985  1 13.81 3.82 17.03
+986  1 28.55 24.1 26.15
+987  1 29.28 21.79 15.76
+988  1 15.05 30.12 27.83
+989  1 15.42 3.77 6.76
+990  1 22.65 12.12 11.24
+991  1 11.29 4.96 2.18
+992  1 2.15 7.43 7.57
+993  1 30.21 10.13 26.21
+994  1 24.42 22.18 4.42
+995  1 8.68 14.72 22.08
+996  1 23.1 6.9 27.1
+997  1 18.71 27.2 21.72
+998  1 14.12 12.7 30.76
+999  1 18.81 6.5 10.98
+1000  1 26.66 15.4 4.83
diff --git a/examples/PACKAGES/pair_3b_table/spce.in b/examples/PACKAGES/pair_3b_table/spce.in
new file mode 100644
index 0000000000..c5b72c4f9a
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/spce.in
@@ -0,0 +1,43 @@
+log none
+
+units		real	
+atom_style	atomic
+
+read_data	spce.data
+
+#hybrid pair style consisting of
+#pair_style table to read in CG pair potential
+#pair_style 3b/table for tabulated 3b interactions
+pair_style      hybrid/overlay table linear 1200 3b/table
+
+#pair coefficients
+pair_coeff      1 1 table table_CG_CG.txt VOTCA
+pair_coeff      * * 3b/table spce.3b type
+
+#nvt run with nose-hoover thermostat
+#time coupling of 100 ts for thermostat
+#target T is 300 K
+fix		1 all nvt temp 300.0 300.0 200.0
+
+#create initial velocities
+velocity	all create 300 432567 dist uniform
+#remove center of mass linear momentum
+velocity	all zero linear
+
+#remove center of mass linear momentum every 1000 time steps in each cartesian direction
+fix             remove all momentum 1000 linear 1 1 1
+
+#timestep of 2 fs
+timestep	2.0
+
+#print out thermodynamic info every 100 ts
+thermo		100
+
+#run 10000 ts
+run		10000
+
+#write out dump file every 10 ts for 100000 ts
+dump            2 all custom 10 spce.dump id type x y z fx fy fz
+run		100000
+
+undump          2
diff --git a/examples/PACKAGES/pair_3b_table/spce_2.3b b/examples/PACKAGES/pair_3b_table/spce_2.3b
new file mode 100644
index 0000000000..52fcd1e5e9
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/spce_2.3b
@@ -0,0 +1,71 @@
+type1
+type1
+type1
+3.7 # cut in Ang
+1-1-1.table
+ENTRY1
+linear
+12
+type1
+type1
+type2
+3.7 # cut in Ang
+1-1-2.table
+ENTRY1
+linear
+12
+type1
+type2
+type1
+3.7 # cut in Ang
+1-1-2.table
+ENTRY1
+linear
+12
+type1
+type2
+type2
+3.7 # cut in Ang
+1-1-1.table
+ENTRY1
+linear
+12
+type2
+type1
+type1
+3.7 # cut in Ang
+1-1-1.table
+ENTRY1
+linear
+12
+type2
+type1
+type2
+3.7 # cut in Ang
+1-1-2.table
+ENTRY1
+linear
+12
+type2
+type2
+type1
+3.7 # cut in Ang
+1-1-2.table
+ENTRY1
+linear
+12
+type2
+type2
+type2
+3.7 # cut in Ang
+1-1-1.table
+ENTRY1
+linear
+12
+
+
+
+
+
+
+
diff --git a/examples/PACKAGES/pair_3b_table/spce_2.data b/examples/PACKAGES/pair_3b_table/spce_2.data
new file mode 100644
index 0000000000..a0dbff24e5
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/spce_2.data
@@ -0,0 +1,1016 @@
+Data File for CG Water
+
+1000 atoms
+2 atom types
+
+0 31.0648 xlo xhi
+0 31.0648 ylo yhi
+0 31.0648 zlo zhi
+
+Masses
+
+1 18.0154
+2 18.0154
+
+Atoms
+
+1  2 18.26 24.7 15.77
+2  2 12.63 1.42 27.01
+3  2 10.39 29.11 13.56
+4  2 26.47 16.64 7.23
+5  2 10.66 23.41 27.33
+6  2 19.08 3.2 21.63
+7  2 11.17 26.19 1.44
+8  2 4.61 4.04 25.72
+9  2 4.61 22.91 8.33
+10  2 30.61 22.71 25.18
+11  2 6.38 18.92 16.87
+12  2 17.83 12.53 11.09
+13  2 14.89 2.43 22.44
+14  2 28.36 30.9 26.38
+15  2 25.73 28.56 8.32
+16  2 19.61 20.22 4.43
+17  2 25.96 30.32 24.22
+18  2 14.51 17.35 16.41
+19  2 30.23 17.26 10.71
+20  2 22.68 23.23 2.3
+21  2 10.89 15.76 14.33
+22  2 1.46 20.46 12.48
+23  2 12.73 19.57 2.71
+24  2 1.21 12.02 9.88
+25  2 2.63 14.4 23.71
+26  2 16.91 20.37 4.73
+27  2 28.02 7.7 30.08
+28  2 21.22 22.47 19.66
+29  2 14.0 28.15 0.14
+30  2 19.62 19.73 1.11
+31  2 28.29 24.36 10.15
+32  2 14.05 1.1 17.64
+33  2 12.2 23.75 24.83
+34  2 24.56 26.02 13.57
+35  2 12.13 8.39 7.17
+36  2 20.47 22.28 25.02
+37  2 11.06 7.63 24.11
+38  2 6.52 22.64 30.46
+39  2 16.51 24.78 18.58
+40  2 30.18 20.56 29.19
+41  2 25.26 7.8 25.98
+42  2 20.37 4.16 3.88
+43  2 18.85 27.34 27.83
+44  2 17.72 29.84 12.78
+45  2 19.26 14.48 19.38
+46  2 29.73 4.46 4.96
+47  2 9.52 26.27 30.33
+48  2 6.55 9.25 20.32
+49  2 10.49 1.91 23.31
+50  2 17.63 1.17 14.48
+51  2 1.56 25.17 4.69
+52  2 9.08 10.39 2.29
+53  2 25.92 7.4 21.53
+54  2 25.3 5.14 28.4
+55  2 5.63 23.26 19.85
+56  2 9.6 9.85 24.85
+57  2 3.32 2.77 9.12
+58  2 28.54 15.28 22.18
+59  2 20.45 8.24 18.25
+60  2 12.86 3.73 11.61
+61  2 7.42 12.05 13.54
+62  2 1.73 28.54 25.27
+63  2 3.25 22.18 23.7
+64  2 3.27 25.38 2.24
+65  2 13.46 15.67 19.28
+66  2 31.0 6.91 13.61
+67  2 4.85 27.3 12.67
+68  2 24.48 13.52 4.98
+69  2 23.93 29.62 19.71
+70  2 5.03 13.35 19.5
+71  2 24.58 13.46 19.59
+72  2 7.42 6.82 9.03
+73  2 28.76 15.1 3.33
+74  2 12.38 17.21 6.63
+75  2 15.75 21.23 27.02
+76  2 4.58 5.06 28.19
+77  2 26.04 23.3 25.38
+78  2 30.02 7.27 9.52
+79  2 6.93 10.03 24.54
+80  2 5.61 26.93 27.34
+81  2 29.12 19.12 5.54
+82  2 18.44 27.8 14.75
+83  2 14.1 23.13 9.78
+84  2 24.12 5.55 20.72
+85  2 2.52 10.99 18.44
+86  2 1.76 6.41 21.47
+87  2 25.22 9.56 30.66
+88  2 11.87 13.25 9.12
+89  2 19.46 0.3 22.07
+90  2 28.82 12.29 11.36
+91  2 28.47 30.29 14.09
+92  2 25.51 20.94 24.33
+93  2 1.14 25.4 8.76
+94  2 1.33 27.98 3.09
+95  2 20.57 26.97 -0.04
+96  2 22.73 1.18 0.62
+97  2 19.16 16.99 30.52
+98  2 0.39 9.65 9.02
+99  2 4.41 7.21 3.22
+100  2 11.07 30.64 25.91
+101  1 7.93 25.84 26.26
+102  1 26.76 2.51 2.93
+103  1 30.8 18.15 18.49
+104  1 10.2 7.46 30.44
+105  1 4.77 20.39 26.99
+106  1 25.27 26.77 1.64
+107  1 28.51 13.99 9.33
+108  1 13.86 8.04 24.9
+109  1 30.67 29.88 23.01
+110  1 29.49 30.58 30.02
+111  1 28.74 5.08 30.95
+112  1 13.21 4.31 30.96
+113  1 5.27 3.66 5.02
+114  1 29.43 7.99 17.07
+115  1 4.19 1.37 16.63
+116  1 1.27 27.81 16.56
+117  1 30.64 5.73 25.91
+118  1 10.33 5.33 26.48
+119  1 11.56 21.77 14.77
+120  1 26.46 27.17 5.7
+121  1 14.85 25.79 8.64
+122  1 22.62 6.18 17.61
+123  1 3.45 18.53 11.84
+124  1 11.65 18.17 15.97
+125  1 23.16 17.0 1.5
+126  1 18.92 16.01 3.98
+127  1 30.05 0.25 5.23
+128  1 26.06 11.96 21.96
+129  1 16.82 2.0 10.25
+130  1 19.58 2.63 24.75
+131  1 20.09 14.75 26.62
+132  1 3.14 0.05 26.13
+133  1 4.86 11.79 12.99
+134  1 1.86 11.32 28.57
+135  1 8.82 28.6 6.22
+136  1 20.85 24.68 23.87
+137  1 7.58 25.15 3.44
+138  1 23.46 9.13 8.11
+139  1 6.45 10.24 27.37
+140  1 15.06 10.35 26.71
+141  1 13.8 18.39 26.5
+142  1 5.11 7.7 5.83
+143  1 23.27 23.16 6.67
+144  1 6.33 1.31 11.37
+145  1 14.66 22.28 21.43
+146  1 7.9 8.65 0.61
+147  1 21.83 3.67 26.17
+148  1 1.41 23.66 11.09
+149  1 10.19 17.23 22.71
+150  1 29.53 27.31 23.19
+151  1 28.69 11.38 2.33
+152  1 1.07 2.97 14.53
+153  1 23.47 30.53 14.32
+154  1 1.59 18.83 14.75
+155  1 20.38 30.6 24.38
+156  1 19.81 29.95 27.9
+157  1 12.68 27.59 26.46
+158  1 20.46 9.14 29.06
+159  1 8.69 13.98 24.71
+160  1 0.72 9.29 30.28
+161  1 11.81 20.55 12.28
+162  1 23.8 13.8 9.4
+163  1 13.63 0.51 0.95
+164  1 2.33 6.68 14.95
+165  1 15.98 6.35 25.28
+166  1 7.38 14.88 18.44
+167  1 17.07 20.48 29.16
+168  1 14.53 1.49 8.4
+169  1 28.45 1.21 20.58
+170  1 0.07 5.28 29.45
+171  1 26.0 9.98 15.37
+172  1 14.56 6.91 14.46
+173  1 20.6 9.09 23.04
+174  1 26.02 4.59 0.14
+175  1 5.21 21.9 17.55
+176  1 2.44 7.72 1.47
+177  1 1.25 30.0 13.48
+178  1 27.27 23.13 14.61
+179  1 24.04 15.61 21.64
+180  1 25.13 5.24 17.43
+181  1 4.2 15.98 12.34
+182  1 26.92 13.54 12.87
+183  1 3.38 19.38 9.08
+184  1 27.75 25.03 2.15
+185  1 26.13 20.68 16.54
+186  1 8.3 14.6 13.49
+187  1 3.04 22.87 29.93
+188  1 9.5 26.41 21.23
+189  1 6.53 2.16 2.75
+190  1 6.37 29.04 2.63
+191  1 26.58 4.38 19.69
+192  1 28.44 6.56 14.66
+193  1 25.55 11.1 28.03
+194  1 25.5 18.39 28.73
+195  1 27.67 23.47 5.65
+196  1 13.69 14.81 16.17
+197  1 22.97 27.61 24.11
+198  1 2.06 18.58 30.22
+199  1 2.07 7.13 29.2
+200  1 13.0 7.26 17.76
+201  1 10.04 16.22 30.62
+202  1 6.54 9.8 17.47
+203  1 5.65 12.68 0.64
+204  1 20.84 20.25 23.02
+205  1 22.48 27.63 21.48
+206  1 15.61 22.73 5.36
+207  1 3.52 30.36 6.24
+208  1 6.38 17.25 26.36
+209  1 14.13 10.57 22.63
+210  1 10.22 25.11 3.64
+211  1 16.63 14.7 25.08
+212  1 3.51 29.69 2.76
+213  1 19.2 11.9 21.44
+214  1 30.8 23.85 14.75
+215  1 21.02 14.34 12.4
+216  1 2.75 22.13 27.29
+217  1 29.27 14.29 6.8
+218  1 8.44 20.67 5.23
+219  1 9.42 20.06 22.95
+220  1 30.83 10.64 19.73
+221  1 19.33 14.14 8.94
+222  1 14.18 11.32 18.19
+223  1 26.55 2.39 28.55
+224  1 6.83 16.57 8.9
+225  1 13.98 8.79 1.97
+226  1 4.94 3.0 23.16
+227  1 25.39 29.46 0.63
+228  1 15.32 16.43 2.45
+229  1 5.26 29.73 29.87
+230  1 26.92 14.84 19.93
+231  1 11.87 30.08 4.52
+232  1 7.17 6.71 2.23
+233  1 10.46 1.13 18.11
+234  1 28.59 20.57 25.68
+235  1 26.54 4.84 8.44
+236  1 16.46 18.37 26.15
+237  1 30.53 0.74 15.31
+238  1 27.25 6.31 27.09
+239  1 22.42 1.65 3.87
+240  1 17.85 3.77 8.02
+241  1 11.82 8.23 11.15
+242  1 8.62 27.66 15.87
+243  1 25.19 1.89 18.37
+244  1 14.0 21.96 30.21
+245  1 29.3 1.73 28.29
+246  1 9.35 24.02 12.03
+247  1 1.05 21.5 0.35
+248  1 21.87 20.54 2.54
+249  1 10.59 15.98 17.51
+250  1 22.76 6.0 9.32
+251  1 0.31 9.13 11.87
+252  1 29.16 25.13 18.29
+253  1 1.23 29.08 7.75
+254  1 30.01 28.49 26.21
+255  1 1.87 5.92 5.03
+256  1 1.15 10.27 22.35
+257  1 11.83 10.31 5.16
+258  1 20.89 8.28 8.14
+259  1 13.48 11.78 28.37
+260  1 6.82 10.48 10.25
+261  1 7.34 4.49 18.73
+262  1 5.49 22.37 14.23
+263  1 12.31 21.05 27.47
+264  1 24.09 17.4 8.65
+265  1 22.03 11.54 20.98
+266  1 16.68 13.17 0.68
+267  1 5.52 1.47 8.78
+268  1 14.95 11.83 7.95
+269  1 5.9 10.66 7.12
+270  1 10.06 11.28 30.73
+271  1 17.72 10.71 27.46
+272  1 13.6 6.23 10.82
+273  1 23.42 30.72 9.31
+274  1 23.27 4.25 3.8
+275  1 13.79 8.37 21.07
+276  1 5.01 30.13 12.61
+277  1 26.04 24.45 17.25
+278  1 22.59 14.31 0.81
+279  1 23.74 10.37 17.17
+280  1 23.4 8.52 12.55
+281  1 10.53 23.97 21.96
+282  1 0.69 13.92 28.42
+283  1 6.94 6.27 15.01
+284  1 29.8 20.92 3.41
+285  1 10.19 20.68 19.0
+286  1 26.38 25.4 28.89
+287  1 12.34 26.9 8.27
+288  1 15.0 7.69 6.4
+289  1 24.75 13.1 2.24
+290  1 4.5 20.58 6.78
+291  1 23.27 18.25 11.48
+292  1 25.92 26.39 22.66
+293  1 24.63 4.21 6.52
+294  1 16.68 15.05 15.6
+295  1 26.39 16.17 29.89
+296  1 10.12 6.21 8.63
+297  1 14.41 14.67 12.23
+298  1 19.59 3.47 1.47
+299  1 28.21 22.43 18.25
+300  1 27.87 29.74 11.47
+301  1 22.53 24.1 13.94
+302  1 12.55 1.58 29.82
+303  1 17.45 21.28 8.34
+304  1 16.3 10.75 16.22
+305  1 16.34 13.25 17.65
+306  1 8.44 4.52 0.93
+307  1 17.47 23.79 2.3
+308  1 29.04 26.8 5.13
+309  1 13.13 11.34 24.9
+310  1 24.33 13.0 13.32
+311  1 8.21 29.74 24.23
+312  1 21.79 28.0 5.85
+313  1 13.74 20.08 10.26
+314  1 20.92 24.38 6.01
+315  1 9.83 29.56 17.99
+316  1 26.66 30.76 2.95
+317  1 24.34 3.08 1.67
+318  1 28.09 10.69 23.33
+319  1 7.08 25.28 0.77
+320  1 15.34 1.12 29.82
+321  1 26.07 12.55 7.74
+322  1 16.85 0.81 21.24
+323  1 9.96 0.57 6.36
+324  1 29.4 2.54 1.18
+325  1 5.81 1.0 5.42
+326  1 25.16 24.89 11.15
+327  1 15.43 24.93 13.71
+328  1 24.6 10.06 10.58
+329  1 20.4 12.04 15.51
+330  1 15.72 18.9 0.21
+331  1 16.5 17.21 28.81
+332  1 16.79 3.11 12.74
+333  1 22.75 6.22 6.6
+334  1 8.09 19.86 30.92
+335  1 24.15 8.75 23.65
+336  1 12.24 30.51 15.39
+337  1 8.15 26.8 18.69
+338  1 0.1 15.0 15.49
+339  1 29.84 15.71 30.0
+340  1 15.39 18.25 11.17
+341  1 1.2 15.49 18.8
+342  1 27.55 9.81 17.9
+343  1 18.93 8.9 10.06
+344  1 28.35 12.36 4.82
+345  1 11.21 13.71 30.62
+346  1 2.5 16.67 16.33
+347  1 0.47 4.2 6.99
+348  1 23.72 4.38 12.28
+349  1 16.59 3.54 16.9
+350  1 17.31 17.81 15.8
+351  1 11.58 0.3 21.21
+352  1 23.67 21.91 15.84
+353  1 7.74 2.78 23.52
+354  1 14.34 9.65 4.52
+355  1 23.35 10.88 14.55
+356  1 3.51 10.03 20.99
+357  1 14.63 21.34 1.75
+358  1 24.37 8.39 2.96
+359  1 14.8 15.5 30.48
+360  1 2.59 1.32 12.76
+361  1 0.16 13.81 25.49
+362  1 11.26 10.11 27.84
+363  1 27.8 18.65 15.07
+364  1 5.07 5.43 21.33
+365  1 14.06 5.26 19.67
+366  1 3.76 18.23 19.36
+367  1 26.68 27.25 10.67
+368  1 7.72 19.58 13.64
+369  1 29.48 16.94 16.45
+370  1 28.18 13.38 30.28
+371  1 29.97 10.41 16.17
+372  1 11.97 28.73 29.31
+373  1 14.88 0.79 25.43
+374  1 8.98 23.85 7.66
+375  1 4.78 8.21 9.79
+376  1 21.74 20.61 28.64
+377  1 20.36 18.75 17.92
+378  1 12.61 21.65 23.18
+379  1 6.36 29.76 8.49
+380  1 12.51 26.69 18.69
+381  1 22.2 17.41 6.86
+382  1 11.7 6.53 21.66
+383  1 4.62 16.22 3.24
+384  1 0.76 13.73 0.83
+385  1 21.91 13.43 5.67
+386  1 17.36 6.16 4.12
+387  1 0.34 28.1 11.89
+388  1 2.43 26.92 20.47
+389  1 0.99 22.41 4.14
+390  1 23.77 24.66 24.16
+391  1 22.41 7.79 20.57
+392  1 16.4 22.82 23.46
+393  1 24.68 28.28 17.44
+394  1 14.99 26.21 27.12
+395  1 0.75 13.41 7.7
+396  1 16.43 5.69 21.09
+397  1 19.5 6.71 27.89
+398  1 14.32 17.4 22.9
+399  1 29.04 27.81 19.17
+400  1 9.52 19.68 10.69
+401  1 5.33 27.17 17.3
+402  1 5.2 12.64 9.11
+403  1 9.8 6.14 19.74
+404  1 9.86 22.71 1.2
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+944  1 12.53 20.03 17.67
+945  1 28.63 18.4 12.56
+946  1 1.95 21.69 8.08
+947  1 21.53 0.93 7.84
+948  1 2.69 22.51 17.17
+949  1 19.29 22.12 6.05
+950  1 23.68 2.14 11.01
+951  1 27.14 17.8 3.72
+952  1 2.22 14.81 3.31
+953  1 23.1 6.43 14.62
+954  1 0.22 12.59 3.57
+955  1 13.21 22.86 3.67
+956  1 13.45 2.1 20.14
+957  1 12.52 17.12 0.46
+958  1 3.07 27.45 9.03
+959  1 15.33 10.95 11.78
+960  1 0.05 4.26 9.75
+961  1 23.05 16.98 24.69
+962  1 16.15 16.28 6.51
+963  1 30.05 28.87 9.61
+964  1 6.67 29.5 16.95
+965  1 21.95 14.44 14.94
+966  1 22.58 22.47 30.33
+967  1 21.34 19.29 9.9
+968  1 29.31 21.79 20.79
+969  1 5.55 2.56 30.23
+970  1 25.88 3.17 22.22
+971  1 22.38 18.32 30.08
+972  1 6.27 19.24 8.86
+973  1 0.34 24.29 1.49
+974  1 20.49 24.13 0.25
+975  1 2.94 1.41 2.74
+976  1 24.88 25.38 7.35
+977  1 28.18 14.89 14.6
+978  1 7.84 30.36 4.39
+979  1 14.54 9.59 14.4
+980  1 27.63 12.3 15.83
+981  1 11.15 14.17 27.97
+982  1 25.27 20.88 8.35
+983  1 17.06 14.76 27.78
+984  1 3.9 14.79 15.06
+985  1 13.81 3.82 17.03
+986  1 28.55 24.1 26.15
+987  1 29.28 21.79 15.76
+988  1 15.05 30.12 27.83
+989  1 15.42 3.77 6.76
+990  1 22.65 12.12 11.24
+991  1 11.29 4.96 2.18
+992  1 2.15 7.43 7.57
+993  1 30.21 10.13 26.21
+994  1 24.42 22.18 4.42
+995  1 8.68 14.72 22.08
+996  1 23.1 6.9 27.1
+997  1 18.71 27.2 21.72
+998  1 14.12 12.7 30.76
+999  1 18.81 6.5 10.98
+1000  1 26.66 15.4 4.83
diff --git a/examples/PACKAGES/pair_3b_table/spce_2.in b/examples/PACKAGES/pair_3b_table/spce_2.in
new file mode 100644
index 0000000000..55db11b7cb
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/spce_2.in
@@ -0,0 +1,43 @@
+log none
+
+units		real	
+atom_style	atomic
+
+read_data	spce_2.data
+
+#hybrid pair style consisting of
+#pair_style table to read in CG pair potential
+#pair_style 3b/table for tabulated 3b interactions
+pair_style      hybrid/overlay table linear 1200 3b/table
+
+#pair coefficients
+pair_coeff      * * table table_CG_CG.txt VOTCA
+pair_coeff      * * 3b/table spce_2.3b type1 type2
+
+#nvt run with nose-hoover thermostat
+#time coupling of 100 ts for thermostat
+#target T is 300 K
+fix		1 all nvt temp 300.0 300.0 200.0
+
+#create initial velocities
+velocity	all create 300 432567 dist uniform
+#remove center of mass linear momentum
+velocity	all zero linear
+
+#remove center of mass linear momentum every 1000 time steps in each cartesian direction
+fix             remove all momentum 1000 linear 1 1 1
+
+#timestep of 2 fs
+timestep	2.0
+
+#print out thermodynamic info every 100 ts
+thermo		100
+
+#run 10000 ts
+run		10000
+
+#write out dump file every 10 ts for 100000 ts
+dump            2 all custom 10 spce_2.dump id type x y z fx fy fz
+run		100000
+
+undump          2
diff --git a/examples/PACKAGES/pair_3b_table/table_CG_CG.txt b/examples/PACKAGES/pair_3b_table/table_CG_CG.txt
new file mode 100644
index 0000000000..f4ccdd4b4e
--- /dev/null
+++ b/examples/PACKAGES/pair_3b_table/table_CG_CG.txt
@@ -0,0 +1,1203 @@
+VOTCA
+N 1200 R 0.010000 12.000000
+
+1 1.0000000000e-02 1.5390100510e+15 2.1517330910e+16
+2 2.0000000000e-02 1.3370836560e+15 1.8774943350e+16
+3 3.0000000000e-02 1.1616510900e+15 1.6231560530e+16
+4 4.0000000000e-02 1.0092362200e+15 1.4101892510e+16
+5 5.0000000000e-02 8.7681900090e+14 1.2251648380e+16
+6 6.0000000000e-02 7.6177563290e+14 1.0644166230e+16
+7 7.0000000000e-02 6.6182657340e+14 9.2475943770e+15
+8 8.0000000000e-02 5.7499136800e+14 8.0342602660e+15
+9 9.0000000000e-02 4.9954940840e+14 6.9801221150e+15
+10 1.0000000000e-01 4.3400583970e+14 6.0642925570e+15
+11 1.1000000000e-01 3.7706193970e+14 5.2686247630e+15
+12 1.2000000000e-01 3.2758938550e+14 4.5773528620e+15
+13 1.3000000000e-01 2.8460789650e+14 3.9767795520e+15
+14 1.4000000000e-01 2.4726581000e+14 3.4550046890e+15
+15 1.5000000000e-01 2.1482320610e+14 3.0016894950e+15
+16 1.6000000000e-01 1.8663724620e+14 2.6078516910e+15
+17 1.7000000000e-01 1.6214943590e+14 2.2656875260e+15
+18 1.8000000000e-01 1.4087455790e+14 1.9684171380e+15
+19 1.9000000000e-01 1.2239105840e+14 1.7101502250e+15
+20 2.0000000000e-01 1.0633269330e+14 1.4857693190e+15
+21 2.1000000000e-01 9.2381272170e+13 1.2908283940e+15
+22 2.2000000000e-01 8.0260352480e+13 1.1214647680e+15
+23 2.3000000000e-01 6.9729762630e+13 9.7432255940e+14
+24 2.4000000000e-01 6.0580842800e+13 8.4648620020e+14
+25 2.5000000000e-01 5.2632310450e+13 7.3542265870e+14
+26 2.6000000000e-01 4.5726668290e+13 6.3893125110e+14
+27 2.7000000000e-01 3.9727083510e+13 5.5510003510e+14
+28 2.8000000000e-01 3.4514676520e+13 4.8226792540e+14
+29 2.9000000000e-01 2.9986165360e+13 4.1899178020e+14
+30 3.0000000000e-01 2.6051819210e+13 3.6401780550e+14
+31 3.1000000000e-01 2.2633680440e+13 3.1625671190e+14
+32 3.2000000000e-01 1.9664019850e+13 2.7476213060e+14
+33 3.3000000000e-01 1.7083994700e+13 2.3871186160e+14
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From 48f477e4b4fe4ba38735b6113c9c18c6e65c1a7d Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Thu, 26 May 2022 15:19:41 +0200
Subject: [PATCH 221/585] Update pair_sw_3b_table.rst

Small correction
---
 doc/src/pair_sw_3b_table.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_3b_table.rst
index 6ee13eb095..7c648446a5 100644
--- a/doc/src/pair_sw_3b_table.rst
+++ b/doc/src/pair_sw_3b_table.rst
@@ -1,7 +1,7 @@
-.. index:: pair_style sw_table
+.. index:: pair_style sw_3b_table
 
 pair_style sw/3b/table command
-===========================
+==============================
 
 Syntax
 """"""

From 2a7407aa38abc38a6b66d9c11b1bdf819cbed74b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 May 2022 11:41:51 -0400
Subject: [PATCH 222/585] programming style updates

---
 doc/src/pair_3b_table.rst         |  18 ++---
 doc/src/pair_sw_3b_table.rst      |   4 +-
 src/.gitignore                    |   4 +
 src/MANYBODY/pair_3b_table.cpp    |  71 +++++++---------
 src/MANYBODY/pair_3b_table.h      |  99 ++++++-----------------
 src/MANYBODY/pair_sw_3b_table.cpp | 130 ++++++++++++------------------
 src/MANYBODY/pair_sw_3b_table.h   |  84 ++++---------------
 7 files changed, 137 insertions(+), 273 deletions(-)

diff --git a/doc/src/pair_3b_table.rst b/doc/src/pair_3b_table.rst
index 77d2dc7f1b..ae5e6c2a50 100644
--- a/doc/src/pair_3b_table.rst
+++ b/doc/src/pair_3b_table.rst
@@ -29,7 +29,7 @@ Description
 The *3b/table* style is a pair style for generic tabulated three-body interactions.
 It has been developed for (coarse-grained) simulations (of water)
 with Kernel-based machine learning (ML) potentials (:ref:`Scherer2 <Scherer2>`).
-As for the pair style :doc:`pair_style sw <pair_sw>` 
+As for the pair style :doc:`pair_style sw <pair_sw>`
 or :doc:`pair_style sw/table <pair_sw_table>`, the energy of a system
 is computed as a sum over three-body terms:
 
@@ -39,7 +39,7 @@ is computed as a sum over three-body terms:
 
 The summations in the formula are over all neighbors J
 and K of atom I within a cutoff distance :math:`cut`.
-In contrast to the Stillinger-Weber potential, all forces are not calculated analytically, but 
+In contrast to the Stillinger-Weber potential, all forces are not calculated analytically, but
 read in from a three-body force/energy table which can be generated with
 the csg_ml app of VOTCA as available at: <https://gitlab.mpcdf.mpg.de/votca/votca>.
 
@@ -63,7 +63,7 @@ pair_coeff command:
 .. code-block:: LAMMPS
 
    pair_coeff * * SiC.3b Si Si Si C
-   
+
 The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the ".3b" file.  The final C argument maps LAMMPS atom type 4
@@ -75,7 +75,7 @@ potentials.
 
 The three-body files have a ".3b" suffix. Lines that are not blank or
 comments (starting with #) define parameters for a triplet of
-elements. The parameters in a single entry specify to the 
+elements. The parameters in a single entry specify to the
 (three-body) cutoff distance and the tabulated
 three-body interaction. A single entry then contains:
 
@@ -100,18 +100,18 @@ If element 2 and element 3 are of the same type (e.g. SiCC), the distance
 :math:`r_{ij}` is varied in "N" steps from rmin to rmax and the distance
 :math:`r_{ik}` is varied from :math:`r_{ij}` to rmax. This can be done,
 due to the symmetry of the triplet. If element 2 and element 3 are not
-of the same type (e.g. SiCSi), there is no additional symmetry and the 
+of the same type (e.g. SiCSi), there is no additional symmetry and the
 distance :math:`r_{ik}` is also varied from rmin to rmax in "N" steps.
 The angle :math:`\theta_{ijk}` is alsways varied in "2N" steps from
 (0.0 + 180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number
-of table entries is "M = N * N * (N+1)" for the symmetric (element 2 and element 3 
+of table entries is "M = N * N * (N+1)" for the symmetric (element 2 and element 3
 are of the same type) and "M = 2 * N * N * N" for the general case
 (element 2 and element 3 are not of the same type).
 
 The forces on all three particles I, J, and K of a triplet
-of this type of thre-body interaction potential 
+of this type of thre-body interaction potential
 (:math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`) lie within
-the plane defined by the three inter-particle distance vectors 
+the plane defined by the three inter-particle distance vectors
 :math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and :math:`{\mathbf r}_{jk}`.
 This property is used to project the forces onto the inter-particle
 distance vectors as follows
@@ -215,7 +215,7 @@ principle be specific to the three elements of the configuration.
 However, the user must ensure that it makes physically sense.
 E.g., the tabulated three-body forces for the
 entries CSiC and CCSi should be the same exchanging :math:`r_{ij}` with
-r_{ik}, :math:`f_{j1}` with :math:`f_{k1}`, 
+r_{ik}, :math:`f_{j1}` with :math:`f_{k1}`,
 and :math:`f_{j2}` with :math:`f_{k2}`.
 
 
diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_3b_table.rst
index 7c648446a5..97fcb63e34 100644
--- a/doc/src/pair_sw_3b_table.rst
+++ b/doc/src/pair_sw_3b_table.rst
@@ -112,7 +112,7 @@ The A, B, p, and q parameters are used only for two-body interactions.
 The :math:`\lambda` and :math:`\cos\theta_0` parameters, only used
 for three-body interactions in the original Stillinger-Weber style, are read
 in but ignored in this modified pair style. The :math:`\epsilon` parameter is only used
-for two-body interactions in this modified pair style and not for the three-body 
+for two-body interactions in this modified pair style and not for the three-body
 terms. The :math:`\sigma` and *a* parameters are used for both two-body and three-body
 interactions. :math:`\gamma` is used only in the three-body
 interactions, but is defined for pairs of atoms. The non-annotated
@@ -235,7 +235,7 @@ screening factors with parameter values from the ij pair and ik
 pairs. So :math:`\phi_3` for a C atom bonded to a Si atom and a second C atom
 will depend on the three-body parameters for the CSiC entry, and also
 on the two-body parameters for the CCC and CSiSi entries. Since the
-order of the two neighbors is arbitrary, the three-body parameters 
+order of the two neighbors is arbitrary, the three-body parameters
 and the tabulated angular potential for
 entries CSiC and CCSi should be the same.  Similarly, the two-body
 parameters for entries SiCC and CSiSi should also be the same.  The
diff --git a/src/.gitignore b/src/.gitignore
index 6657256e8f..de157734fc 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -997,6 +997,8 @@
 /neb.h
 /netcdf_units.cpp
 /netcdf_units.h
+/pair_3b_table.cpp
+/pair_3b_table.h
 /pair_adp.cpp
 /pair_adp.h
 /pair_agni.cpp
@@ -1291,6 +1293,8 @@
 /pair_sph_taitwater_morris.h
 /pair_sw.cpp
 /pair_sw.h
+/pair_sw_3b_table.cpp
+/pair_sw_3b_table.h
 /pair_sw_mod.cpp
 /pair_sw_mod.h
 /pair_tersoff.cpp
diff --git a/src/MANYBODY/pair_3b_table.cpp b/src/MANYBODY/pair_3b_table.cpp
index a2227d5161..fd91713af8 100644
--- a/src/MANYBODY/pair_3b_table.cpp
+++ b/src/MANYBODY/pair_3b_table.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -46,19 +46,15 @@ enum{LINEAR};
 
 /* ---------------------------------------------------------------------- */
 
-Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp)
+Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr)
 {
   single_enable = 0;
   restartinfo = 0;
   one_coeff = 1;
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
-  unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
-
-  params = nullptr;
 
   maxshort = 10;
-  neighshort = nullptr;
 }
 
 /* ----------------------------------------------------------------------
@@ -85,9 +81,9 @@ Pair3BTable::~Pair3BTable()
 void Pair3BTable::compute(int eflag, int vflag)
 {
   int i,j,k,ii,jj,kk,inum,jnum,jnumm1;
-  int itype,jtype,ktype,ijparam,ikparam,ijkparam;
+  int itype,jtype,ktype,ijparam,ijkparam;
   tagint itag,jtag;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl;
   double rsq,rsq1,rsq2;
   double delr1[3],delr2[3],fi[3],fj[3],fk[3];
   int *ilist,*jlist,*numneigh,**firstneigh;
@@ -99,8 +95,6 @@ void Pair3BTable::compute(int eflag, int vflag)
   double **f = atom->f;
   tagint *tag = atom->tag;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
-  int newton_pair = force->newton_pair;
 
   inum = list->inum;
   ilist = list->ilist;
@@ -178,7 +172,6 @@ void Pair3BTable::compute(int eflag, int vflag)
       for (kk = jj+1; kk < numshort; kk++) {
         k = neighshort[kk];
         ktype = map[type[k]];
-        ikparam = elem3param[itype][ktype][ktype];
         ijkparam = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
@@ -186,8 +179,7 @@ void Pair3BTable::compute(int eflag, int vflag)
         delr2[2] = x[k][2] - ztmp;
         rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
 
-        threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
-                  rsq1,rsq2,delr1,delr2,fi,fj,fk,eflag,evdwl);
+        threebody(&params[ijkparam],rsq1,rsq2,delr1,delr2,fi,fj,fk,eflag,evdwl);
 
         fxtmp += fi[0];
         fytmp += fi[1];
@@ -230,9 +222,8 @@ void Pair3BTable::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void Pair3BTable::settings(int narg, char **arg)
+void Pair3BTable::settings(int narg, char ** /*arg*/)
 {
-  //one mre additional argument: number of table entries
   if (narg != 0) error->all(FLERR,"Illegal pair_style command");
 }
 
@@ -290,15 +281,9 @@ void Pair3BTable::read_file(char *file)
   // open file on proc 0
 
   if (comm->me == 0) {
-    PotentialFileReader reader(lmp, file, "3b", unit_convert_flag);
+    PotentialFileReader reader(lmp, file, "3b/table", unit_convert_flag);
     char *line;
 
-    // transparently convert units for supported conversions
-
-    int unit_convert = reader.get_unit_convert();
-    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
-                                                            unit_convert);
-
     while ((line = reader.next_line(NPARAMS_PER_LINE))) {
       try {
         ValueTokenizer values(line);
@@ -348,22 +333,22 @@ void Pair3BTable::read_file(char *file)
         std::string tablename_string = values.next_string();
         params[nparams].tablenamelength = tablename_string.length()+1;
         memory->create(params[nparams].tablename, params[nparams].tablenamelength, "params.tablename");
-        for (int x = 0; x < params[nparams].tablenamelength; ++x) { 
+        for (int x = 0; x < params[nparams].tablenamelength; ++x) {
           params[nparams].tablename[x] = tablename_string[x];
         }
         std::string keyword_string = values.next_string();
         params[nparams].keywordlength = keyword_string.length()+1;
         memory->create(params[nparams].keyword, params[nparams].keywordlength, "params.keyword");
-        for (int x = 0; x < params[nparams].keywordlength; ++x) { 
+        for (int x = 0; x < params[nparams].keywordlength; ++x) {
           params[nparams].keyword[x] = keyword_string[x];
         }
         std::string tablestyle_string = values.next_string();
         char *tablestyle;
         memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle");
-        for (int x = 0; x < (tablestyle_string.length()+1); ++x) { 
+        for (int x = 0; x < ((int)tablestyle_string.length()+1); ++x) {
           tablestyle[x] = tablestyle_string[x];
-        }                
-        if (strcmp(tablestyle,"linear") == 0) params[nparams].tabstyle = LINEAR;        
+        }
+        if (strcmp(tablestyle,"linear") == 0) params[nparams].tabstyle = LINEAR;
         else error->all(FLERR,"Unknown table style in 3b table");
         params[nparams].tablength = values.next_int();
 
@@ -406,7 +391,7 @@ void Pair3BTable::read_file(char *file)
     if (comm->me == 0){
       read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric);
     }
-    
+
     // broadcast read in 3btable to all processes
     bcast_table(params[m].mltable,params[m].symmetric);
 
@@ -484,7 +469,7 @@ void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetri
 
   line = reader.next_line();
   param_extract(tb, line);
-  
+
   // if it is a symmetric 3body interaction, less table entries are required
   if (symmetric == true){
     memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file");
@@ -721,7 +706,8 @@ void Pair3BTable::null_table(Table *tb)
    calculate potential u and force f at angle x
 ------------------------------------------------------------------------- */
 
-void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12, double &f21, double &f22, double &f31, double &f32, double &u)
+void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12,
+                            double &f21, double &f22, double &f31, double &f32, double &u)
 {
   int i,itable,nr12,nr13,ntheta;
   double dr,dtheta;
@@ -780,15 +766,13 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou
     f22=pm->mltable->f22file[itable];
     f31=pm->mltable->f31file[itable];
     f32=pm->mltable->f32file[itable];
-  } 
+  }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void Pair3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk,
-                       double rsq1, double rsq2,
-                       double *delr1, double *delr2,
-                       double *fi, double *fj, double *fk, int eflag, double &eng)
+void Pair3BTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1, double *delr2,
+                            double *fi, double *fj, double *fk, int eflag, double &eng)
 {
   double r12,r13,theta,rinv,cs;
 
@@ -807,7 +791,7 @@ void Pair3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk,
   //compute angle between r12 and r13 in degrees
   theta = acos(cs)*180.0/MY_PI;
 
-  //if r12 > r13 swap them, as in lookup table always r13 > r12 do to symmetry reasons 
+  //if r12 > r13 swap them, as in lookup table always r13 > r12 do to symmetry reasons
   if (r12 > r13){
     temp = r12;
     r12 = r13;
@@ -818,15 +802,17 @@ void Pair3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk,
   //look up forces and energy in table belonging to parameter set paramijk
 
   //only do lookup and add three-body interactions if r12 and r13 are both between rmin and rmax
- 
-  if ( (r12 >= (paramijk->mltable->rmin - 0.5*dr)) && (r13 <= (paramijk->mltable->rmax + 0.5*dr)) && (r13 >= (paramijk->mltable->rmin - 0.5*dr)) && (r13 <= (paramijk->mltable->rmax + 0.5*dr)) ){
+
+  if ((r12 >= (paramijk->mltable->rmin - 0.5*dr)) &&
+      (r13 <= (paramijk->mltable->rmax + 0.5*dr)) &&
+      (r13 >= (paramijk->mltable->rmin - 0.5*dr)) &&
+      (r13 <= (paramijk->mltable->rmax + 0.5*dr)) ){
     uf_lookup(paramijk, r12, r13, theta, f11, f12, f21, f22, f31, f32, u);
-  } 
-  else{
+  } else{
     f11 = f12 = f21 = f22 = f31 = f32 = u = 0.0;
   }
 
-  // if the indices have been swapped, swap tehm back
+  // if the indices have been swapped, swap them back
   if (swapped == true){
     temp = r12;
     r12 = r13;
@@ -854,8 +840,5 @@ void Pair3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk,
   fk[1] = delr2[1]*f31+(delr2[1]-delr1[1])*f32;
   fk[2] = delr2[2]*f31+(delr2[2]-delr1[2])*f32;
 
-  double epsilon = 0.5;
-  double epsilon2 = epsilon*epsilon;  
-
   if (eflag) eng = u;
 }
diff --git a/src/MANYBODY/pair_3b_table.h b/src/MANYBODY/pair_3b_table.h
index a864a9602c..a250fe1b2a 100644
--- a/src/MANYBODY/pair_3b_table.h
+++ b/src/MANYBODY/pair_3b_table.h
@@ -1,6 +1,6 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -12,9 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #ifdef PAIR_CLASS
-
-PairStyle(3b/table,Pair3BTable)
-
+// clang-format off
+PairStyle(3b/table,Pair3BTable);
+// clang-format on
 #else
 
 #ifndef LMP_PAIR_3B_TABLE_H
@@ -40,34 +40,35 @@ class Pair3BTable : public Pair {
   // struct for 3b/table
   struct Table {
     int ninput;
-    double rmin,rmax;
-    double *r12file,*r13file,*thetafile,*f11file,*f12file,*f21file,*f22file,*f31file,*f32file,*efile;
+    double rmin, rmax;
+    double *r12file, *r13file, *thetafile, *f11file, *f12file, *f21file, *f22file, *f31file,
+        *f32file, *efile;
   };
 
   struct Param {
-    double cut,cutsq;
-    int ielement,jelement,kelement;
-    bool symmetric; // whether it is a symmetric table or not
-    int tablenamelength; // length of table name
-    char *tablename; // name of associated angular table
-    int keywordlength; // length of key in table
-    char *keyword; // key in table
-    int tabstyle,tablength; // length of interpolation table (not ninput) and style
-    Table *mltable; // 3b Table
+    double cut, cutsq;
+    int ielement, jelement, kelement;
+    bool symmetric;             // whether it is a symmetric table or not
+    int tablenamelength;        // length of table name
+    char *tablename;            // name of associated angular table
+    int keywordlength;          // length of key in table
+    char *keyword;              // key in table
+    int tabstyle, tablength;    // length of interpolation table (not ninput) and style
+    Table *mltable;             // 3b Table
   };
 
  protected:
-  double cutmax;                // max cutoff for all elements
-  Param *params;                // parameter set for an I-J-K interaction
-  int maxshort;                 // size of short neighbor list array
-  int *neighshort;              // short neighbor list array
+  double cutmax;      // max cutoff for all elements
+  Param *params;      // parameter set for an I-J-K interaction
+  int maxshort;       // size of short neighbor list array
+  int *neighshort;    // short neighbor list array
 
   void settings(int, char **) override;
   virtual void allocate();
   void read_file(char *);
   virtual void setup_params();
-  void threebody(Param *, Param *, Param *, double, double, double *, double *,
-                 double *, double *, double *, int, double &);
+  void threebody(Param *, double, double, double *, double *, double *, double *, double *, int,
+                 double &);
 
   void read_table(Table *, char *, char *, bool);
   void bcast_table(Table *, bool);
@@ -78,61 +79,11 @@ class Pair3BTable : public Pair {
 
   void param_extract(Table *, char *);
 
-  void uf_lookup(Param *, double, double, double, double &, double &, double &, double &, double &, double &, double &);
+  void uf_lookup(Param *, double, double, double, double &, double &, double &, double &, double &,
+                 double &, double &);
 };
 
-}
-
+}    // namespace LAMMPS_NS
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Pair style 3b/table requires atom IDs
-
-This is a requirement to use the 3b/table potential.
-
-E: Pair style 3b/table requires newton pair on
-
-See the newton command.  This is a restriction to use the 3b/table
-potential.
-
-E: All pair coeffs are not set
-
-All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation.
-
-E: Cannot open 3b/table potential file %s
-
-The specified 3b/table potential file cannot be opened.  Check that the path
-and name are correct.
-
-E: Incorrect format in 3b/table potential file
-
-Incorrect number of words per line in the potential file.
-
-E: Illegal 3b/table parameter
-
-One or more of the coefficients defined in the potential file is
-invalid.
-
-E: Potential file has duplicate entry
-
-The potential file has more than one entry for the same element.
-
-E: Potential file is missing an entry
-
-The potential file does not have a needed entry.
-
-*/
diff --git a/src/MANYBODY/pair_sw_3b_table.cpp b/src/MANYBODY/pair_sw_3b_table.cpp
index d9ef723123..1eac9d87a7 100644
--- a/src/MANYBODY/pair_sw_3b_table.cpp
+++ b/src/MANYBODY/pair_sw_3b_table.cpp
@@ -33,7 +33,6 @@
 #include <cmath>
 #include <cstring>
 
-
 using namespace LAMMPS_NS;
 
 using MathConst::DEG2RAD;
@@ -44,25 +43,13 @@ using MathConst::RAD2DEG;
 
 enum { LINEAR, SPLINE };
 
-#define SMALL 0.001
-#define TINY 1.E-10
+static constexpr double TINY = 1.0e-10;
 
 /* ---------------------------------------------------------------------- */
 
-PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp)
+PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr)
 {
-  single_enable = 0;
-  restartinfo = 0;
-  one_coeff = 1;
-  manybody_flag = 1;
-  centroidstressflag = CENTROID_NOTAVAIL;
-  unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
-
-  params = nullptr;
-  extended_params = nullptr;
-
-  maxshort = 10;
-  neighshort = nullptr;
+  unit_convert_flag = utils::NOCONVERT;
 }
 
 /* ----------------------------------------------------------------------
@@ -73,9 +60,9 @@ PairSW3BTable::~PairSW3BTable()
 {
   if (copymode) return;
 
-  for (int m = 0; m < nparams; m++) free_param(&extended_params[m]); // free_param will call free_table
+  for (int m = 0; m < nparams; m++) free_param(&table_params[m]); // free_param will call free_table
   memory->destroy(params);
-  memory->destroy(extended_params);
+  memory->destroy(table_params);
   memory->destroy(elem3param);
 
   if (allocated) {
@@ -201,8 +188,8 @@ void PairSW3BTable::compute(int eflag, int vflag)
         delr2[2] = x[k][2] - ztmp;
         rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
 
-        threebody(&params[ijparam],&params[ikparam],&params[ijkparam], &extended_params[ijkparam],
-                  rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
+        threebody_table(&params[ijparam],&params[ikparam],&table_params[ijkparam],
+                        rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
 
         fxtmp -= fj[0] + fk[0];
         fytmp -= fj[1] + fk[1];
@@ -234,22 +221,16 @@ void PairSW3BTable::read_file(char *file)
 {
   memory->sfree(params);
   params = nullptr;
-  memory->sfree(extended_params);
-  extended_params = nullptr;
+  memory->sfree(table_params);
+  table_params = nullptr;
   nparams = maxparam = 0;
 
   // open file on proc 0
 
   if (comm->me == 0) {
-    PotentialFileReader reader(lmp, file, "sw", unit_convert_flag);
+    PotentialFileReader reader(lmp, file, "sw/3b", unit_convert_flag);
     char *line;
 
-    // transparently convert units for supported conversions
-
-    int unit_convert = reader.get_unit_convert();
-    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
-                                                            unit_convert);
-
     while ((line = reader.next_line(NPARAMS_PER_LINE))) {
       try {
         ValueTokenizer values(line);
@@ -279,8 +260,8 @@ void PairSW3BTable::read_file(char *file)
           maxparam += DELTA;
           params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
                                               "pair:params");
-          extended_params = (Param_Extension *) memory->srealloc(extended_params,maxparam*sizeof(Param_Extension),
-                                              "pair:extended_params");
+          table_params = (ParamTable *) memory->srealloc(table_params,maxparam*sizeof(ParamTable),
+                                              "pair:table_params");
 
           // make certain all addional allocated storage is initialized
           // to avoid false positives when checking with valgrind
@@ -305,42 +286,38 @@ void PairSW3BTable::read_file(char *file)
 
         // read parameters of angle table
         std::string tablename_string = values.next_string();
-        extended_params[nparams].tablenamelength = tablename_string.length()+1;
-        memory->create(extended_params[nparams].tablename, extended_params[nparams].tablenamelength, "extended_params.tablename");
-        for (int x = 0; x < extended_params[nparams].tablenamelength; ++x) { 
-          extended_params[nparams].tablename[x] = tablename_string[x];
+        table_params[nparams].tablenamelength = tablename_string.length()+1;
+        memory->create(table_params[nparams].tablename, table_params[nparams].tablenamelength, "table_params.tablename");
+        for (int i = 0; i < table_params[nparams].tablenamelength; ++i) {
+          table_params[nparams].tablename[i] = tablename_string[i];
         }
         std::string keyword_string = values.next_string();
-        extended_params[nparams].keywordlength = keyword_string.length()+1;
-        memory->create(extended_params[nparams].keyword, extended_params[nparams].keywordlength, "extended_params.keyword");
-        for (int x = 0; x < extended_params[nparams].keywordlength; ++x) { 
-          extended_params[nparams].keyword[x] = keyword_string[x];
+        table_params[nparams].keywordlength = keyword_string.length()+1;
+        memory->create(table_params[nparams].keyword, table_params[nparams].keywordlength, "table_params.keyword");
+        for (int i = 0; i < table_params[nparams].keywordlength; ++i) {
+          table_params[nparams].keyword[i] = keyword_string[i];
         }
         std::string tablestyle_string = values.next_string();
         char *tablestyle;
         memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle");
-        for (int x = 0; x < (tablestyle_string.length()+1); ++x) { 
-          tablestyle[x] = tablestyle_string[x];
-        }                
-        if (strcmp(tablestyle,"linear") == 0) extended_params[nparams].tabstyle = LINEAR;
-        else if (strcmp(tablestyle,"spline") == 0) extended_params[nparams].tabstyle = SPLINE;
+        for (int i = 0; i < ((int)tablestyle_string.length()+1); ++i) {
+          tablestyle[i] = tablestyle_string[i];
+        }
+        if (strcmp(tablestyle,"linear") == 0) table_params[nparams].tabstyle = LINEAR;
+        else if (strcmp(tablestyle,"spline") == 0) table_params[nparams].tabstyle = SPLINE;
         else error->all(FLERR,"Unknown table style of angle table file");
-        extended_params[nparams].tablength = values.next_int();
+        table_params[nparams].tablength = values.next_int();
 
       } catch (TokenizerException &e) {
         error->one(FLERR, e.what());
       }
 
-      if (unit_convert) {
-        params[nparams].epsilon *= conversion_factor;
-      }
-
       if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 ||
           params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 ||
           params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 ||
           params[nparams].bigb < 0.0 || params[nparams].powerp < 0.0 ||
           params[nparams].powerq < 0.0 || params[nparams].tol < 0.0 ||
-          extended_params[nparams].tabstyle < 0.0 || extended_params[nparams].tablength < 0.0)
+          table_params[nparams].tabstyle < 0.0 || table_params[nparams].tablength < 0.0)
         error->one(FLERR,"Illegal Stillinger-Weber parameter");
 
       nparams++;
@@ -352,64 +329,63 @@ void PairSW3BTable::read_file(char *file)
 
   if (comm->me != 0) {
     params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
-    extended_params = (Param_Extension *) memory->srealloc(extended_params,maxparam*sizeof(Param_Extension), "pair:extended_params");
+    table_params = (ParamTable *) memory->srealloc(table_params,maxparam*sizeof(ParamTable), "pair:table_params");
   }
 
   MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
-  MPI_Bcast(extended_params, maxparam*sizeof(Param_Extension), MPI_BYTE, 0, world);
+  MPI_Bcast(table_params, maxparam*sizeof(ParamTable), MPI_BYTE, 0, world);
 
   // for each set of parameters, broadcast table name and keyword and read angle table
   for (int m = 0; m < nparams; ++m){
     if (comm->me != 0) {
-      memory->create(extended_params[m].tablename, extended_params[m].tablenamelength, "extended_params.tablename");
+      memory->create(table_params[m].tablename, table_params[m].tablenamelength, "table_params.tablename");
     }
-    MPI_Bcast(&extended_params[m].tablename, extended_params[m].tablenamelength, MPI_CHAR, 0, world);
+    MPI_Bcast(&table_params[m].tablename, table_params[m].tablenamelength, MPI_CHAR, 0, world);
     if (comm->me != 0) {
-      memory->create(extended_params[m].keyword, extended_params[m].keywordlength, "extended_params.keyword");
+      memory->create(table_params[m].keyword, table_params[m].keywordlength, "table_params.keyword");
     }
-    MPI_Bcast(&extended_params[m].keyword, extended_params[m].keywordlength, MPI_CHAR, 0, world);
+    MPI_Bcast(&table_params[m].keyword, table_params[m].keywordlength, MPI_CHAR, 0, world);
 
     // initialize angtable
-    memory->create(extended_params[m].angtable,1,"extended_params:angtable");
-    null_table(extended_params[m].angtable);
+    memory->create(table_params[m].angtable,1,"table_params:angtable");
+    null_table(table_params[m].angtable);
 
     // call read_table to read corresponding tabulated angle file (only called by process 0)
-    if (comm->me == 0) read_table(extended_params[m].angtable,extended_params[m].tablename,extended_params[m].keyword);
+    if (comm->me == 0) read_table(table_params[m].angtable,table_params[m].tablename,table_params[m].keyword);
 
     // broadcast read in angtable to all processes
-    bcast_table(extended_params[m].angtable);
+    bcast_table(table_params[m].angtable);
 
     // the following table manipulations are done in all processes
     // error check on table parameters
-    if (extended_params[m].angtable->ninput <= 1) error->one(FLERR,"Invalid angle table length");
+    if (table_params[m].angtable->ninput <= 1) error->one(FLERR,"Invalid angle table length");
 
     // error check on parameter range of angle table
     double alo,ahi;
-    alo = extended_params[m].angtable->afile[0];
-    ahi = extended_params[m].angtable->afile[extended_params[m].angtable->ninput-1];
+    alo = table_params[m].angtable->afile[0];
+    ahi = table_params[m].angtable->afile[table_params[m].angtable->ninput-1];
     if (fabs(alo-0.0) > TINY || fabs(ahi-180.0) > TINY)
       error->all(FLERR,"Angle table must range from 0 to 180 degrees");
 
     // convert theta from degrees to radians
-    for (int i = 0; i < extended_params[m].angtable->ninput; ++i){
-      extended_params[m].angtable->afile[i] *= MY_PI/180.0;
-      extended_params[m].angtable->ffile[i] *= 180.0/MY_PI;
+    for (int i = 0; i < table_params[m].angtable->ninput; ++i){
+      table_params[m].angtable->afile[i] *= MY_PI/180.0;
+      table_params[m].angtable->ffile[i] *= 180.0/MY_PI;
     }
 
     // spline read-in table and compute a,e,f vectors within table
-    spline_table(extended_params[m].angtable);
+    spline_table(table_params[m].angtable);
     // compute_table needs parameter params[m].length for this specific interaction as
-    // read in value length from .sw file can be different from value in angle table file     
-    compute_table(extended_params[m].angtable,extended_params[m].tablength);
+    // read in value length from .sw file can be different from value in angle table file
+    compute_table(table_params[m].angtable,table_params[m].tablength);
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairSW3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, Param_Extension *extended_paramijk,
-                       double rsq1, double rsq2,
-                       double *delr1, double *delr2,
-                       double *fj, double *fk, int eflag, double &eng)
+void PairSW3BTable::threebody_table(Param *paramij, Param *paramik, ParamTable *table_paramijk,
+                                    double rsq1, double rsq2, double *delr1, double *delr2,
+                                    double *fj, double *fk, int eflag, double &eng)
 {
   double r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
   double r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
@@ -440,7 +416,7 @@ void PairSW3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, P
 
   // look up energy (f(theta), ftheta) and force (df(theta)/dtheta, fprimetheta) at
   // angle theta (var) in angle table belonging to parameter set paramijk
-  uf_lookup(extended_paramijk, var, ftheta, fprimetheta);
+  uf_lookup(table_paramijk, var, ftheta, fprimetheta);
 
   acosprime = 1.0 / (sqrt(1 - cs*cs ) );
 
@@ -469,7 +445,7 @@ void PairSW3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, P
 
 void PairSW3BTable::read_table(Table *tb, char *file, char *keyword)
 {
-  TableFileReader reader(lmp, file, "angle");
+  TableFileReader reader(lmp, file, "3b/table");
 
   char *line = reader.find_section_start(keyword);
 
@@ -642,7 +618,7 @@ void PairSW3BTable::free_table(Table *tb)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSW3BTable::free_param(Param_Extension *pm)
+void PairSW3BTable::free_param(ParamTable *pm)
 {
   // call free_table to destroy associated angle table
   free_table(pm->angtable);
@@ -753,7 +729,7 @@ double PairSW3BTable::splint(double *xa, double *ya, double *y2a, int n, double
    calculate potential u and force f at angle x
 ------------------------------------------------------------------------- */
 
-void PairSW3BTable::uf_lookup(Param_Extension *pm, double x, double &u, double &f)
+void PairSW3BTable::uf_lookup(ParamTable *pm, double x, double &u, double &f)
 {
   if (!std::isfinite(x)) { error->one(FLERR, "Illegal angle in angle style table"); }
 
diff --git a/src/MANYBODY/pair_sw_3b_table.h b/src/MANYBODY/pair_sw_3b_table.h
index 3f537d432c..187b815c1c 100644
--- a/src/MANYBODY/pair_sw_3b_table.h
+++ b/src/MANYBODY/pair_sw_3b_table.h
@@ -32,7 +32,7 @@ class PairSW3BTable : public PairSW {
 
   static constexpr int NPARAMS_PER_LINE = 18;
 
-  // use struct Table from class AngleTable
+  // use struct Table as in class AngleTable
   struct Table {
     int ninput, fpflag;
     double fplo, fphi, theta0;
@@ -41,87 +41,37 @@ class PairSW3BTable : public PairSW {
     double delta, invdelta, deltasq6;
     double *ang, *e, *de, *f, *df, *e2, *f2;
   };
-  
-  struct Param_Extension {
-    int tablenamelength;    // length of table name
-    char *tablename;    // name of associated angular table
-    int keywordlength;     // length of key in table
-    char *keyword;    // key in table
-    int tabstyle,tablength;    // length of interpolation table (not ninput) and style
-    Table *angtable;    // angle table
+
+  struct ParamTable {
+    int tablenamelength;        // length of table name
+    char *tablename;            // name of associated angular table
+    int keywordlength;          // length of key in table
+    char *keyword;              // key in table
+    int tabstyle, tablength;    // length of interpolation table (not ninput) and style
+    Table *angtable;            // angle table
   };
-  
+
  protected:
-  Param_Extension *extended_params;      // parameter set for an I-J-K interaction
-   
+  ParamTable *table_params;    // tabulated parameter set for an I-J-K interaction
+
   void read_file(char *) override;
-  void threebody(Param *, Param *, Param *, Param_Extension*, double, double, double *, double *, double *,
-                         double *, int, double &);
+  void threebody_table(Param *, Param *, ParamTable *, double, double, double *, double *,
+                       double *, double *, int, double &);
 
   void read_table(Table *, char *, char *);
   void spline_table(Table *);
-  void compute_table(Table *,int length);
+  void compute_table(Table *, int length);
   void bcast_table(Table *);
   void null_table(Table *);
   void free_table(Table *);
-  void free_param(Param_Extension *);
+  void free_param(ParamTable *);
   void param_extract(Table *, char *);
   void spline(double *, double *, int, double, double, double *);
   double splint(double *, double *, double *, int, double);
-  void uf_lookup(Param_Extension *, double, double &, double &);                 
+  void uf_lookup(ParamTable *, double, double &, double &);
 };
 
 }    // namespace LAMMPS_NS
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Pair style Stillinger-Weber requires atom IDs
-
-This is a requirement to use the SW potential.
-
-E: Pair style Stillinger-Weber requires newton pair on
-
-See the newton command.  This is a restriction to use the SW
-potential.
-
-E: All pair coeffs are not set
-
-All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation.
-
-E: Cannot open Stillinger-Weber potential file %s
-
-The specified SW potential file cannot be opened.  Check that the path
-and name are correct.
-
-E: Incorrect format in Stillinger-Weber potential file
-
-Incorrect number of words per line in the potential file.
-
-E: Illegal Stillinger-Weber parameter
-
-One or more of the coefficients defined in the potential file is
-invalid.
-
-E: Potential file has duplicate entry
-
-The potential file has more than one entry for the same element.
-
-E: Potential file is missing an entry
-
-The potential file does not have a needed entry.
-
-*/

From d9b560e70be3a31ee4886713dabcd1442d6bc289 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 May 2022 12:08:21 -0400
Subject: [PATCH 223/585] properly integrate into manual

---
 doc/src/Commands_pair.rst                   |  2 +
 doc/src/pair_3b_table.rst                   | 36 +++++++--------
 doc/src/pair_style.rst                      |  2 +
 doc/src/pair_sw_3b_table.rst                | 50 +++++++++++----------
 doc/utils/sphinx-config/false_positives.txt |  7 +++
 5 files changed, 56 insertions(+), 41 deletions(-)

diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index c5782f5e04..21a84a2518 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -34,6 +34,7 @@ OPT.
    *
    *
    *
+   * :doc:`3b/table <pair_3b_table>`
    * :doc:`adp (ko) <pair_adp>`
    * :doc:`agni (o) <pair_agni>`
    * :doc:`airebo (io) <pair_airebo>`
@@ -269,6 +270,7 @@ OPT.
    * :doc:`spin/neel <pair_spin_neel>`
    * :doc:`srp <pair_srp>`
    * :doc:`sw (giko) <pair_sw>`
+   * :doc:`sw/3b/table <pair_sw_3b_table>`
    * :doc:`sw/mod (o) <pair_sw>`
    * :doc:`table (gko) <pair_table>`
    * :doc:`table/rx (k) <pair_table_rx>`
diff --git a/doc/src/pair_3b_table.rst b/doc/src/pair_3b_table.rst
index ae5e6c2a50..0a239883e4 100644
--- a/doc/src/pair_3b_table.rst
+++ b/doc/src/pair_3b_table.rst
@@ -1,4 +1,4 @@
-.. index:: pair_style 3b_table
+.. index:: pair_style 3b/table
 
 pair_style 3b/table command
 ===========================
@@ -26,22 +26,22 @@ Examples
 Description
 """""""""""
 
-The *3b/table* style is a pair style for generic tabulated three-body interactions.
-It has been developed for (coarse-grained) simulations (of water)
-with Kernel-based machine learning (ML) potentials (:ref:`Scherer2 <Scherer2>`).
-As for the pair style :doc:`pair_style sw <pair_sw>`
-or :doc:`pair_style sw/table <pair_sw_table>`, the energy of a system
-is computed as a sum over three-body terms:
+The *3b/table* style is a pair style for generic tabulated three-body
+interactions.  It has been developed for (coarse-grained) simulations
+(of water) with Kernel-based machine learning (ML) potentials
+(:ref:`Scherer2 <Scherer2>`).  As for the pair style :doc:`pair_style sw
+<pair_sw>` or :doc:`pair_style sw/3b/table <pair_sw_3b_table>`, the energy of
+a system is computed as a sum over three-body terms:
 
 .. math::
 
    E =  \sum_i \sum_{j \neq i} \sum_{k > j} \phi_3 (r_{ij}, r_{ik}, \theta_{ijk})
 
-The summations in the formula are over all neighbors J
-and K of atom I within a cutoff distance :math:`cut`.
-In contrast to the Stillinger-Weber potential, all forces are not calculated analytically, but
-read in from a three-body force/energy table which can be generated with
-the csg_ml app of VOTCA as available at: <https://gitlab.mpcdf.mpg.de/votca/votca>.
+The summations in the formula are over all neighbors J and K of atom I
+within a cutoff distance :math:`cut`.  In contrast to the
+Stillinger-Weber potential, all forces are not calculated analytically,
+but read in from a three-body force/energy table which can be generated
+with the csg_ml app of VOTCA as available at: https://gitlab.mpcdf.mpg.de/votca/votca.
 
 Only a single pair_coeff command is used with the *3b/table* style
 which specifies a three-body potential (".3b") file with parameters for all
@@ -102,14 +102,14 @@ If element 2 and element 3 are of the same type (e.g. SiCC), the distance
 due to the symmetry of the triplet. If element 2 and element 3 are not
 of the same type (e.g. SiCSi), there is no additional symmetry and the
 distance :math:`r_{ik}` is also varied from rmin to rmax in "N" steps.
-The angle :math:`\theta_{ijk}` is alsways varied in "2N" steps from
+The angle :math:`\theta_{ijk}` is always varied in "2N" steps from
 (0.0 + 180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number
 of table entries is "M = N * N * (N+1)" for the symmetric (element 2 and element 3
 are of the same type) and "M = 2 * N * N * N" for the general case
 (element 2 and element 3 are not of the same type).
 
 The forces on all three particles I, J, and K of a triplet
-of this type of thre-body interaction potential
+of this type of three-body interaction potential
 (:math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`) lie within
 the plane defined by the three inter-particle distance vectors
 :math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and :math:`{\mathbf r}_{jk}`.
@@ -187,13 +187,13 @@ one that matches the specified *keyword* of appropriate section of the ".3b" fil
 
 At the moment, only the *style* *linear* is allowed and implemented. After reading in the
 force table, it is internally stored in LAMMPS as a lookup table. For each triplet
-configuration occuring in the simulation within the cutoff distance,
+configuration occurring in the simulation within the cutoff distance,
 the next nearest tabulated triplet configuration is looked up. No interpolation is done.
 This allows for a very efficient force calculation
 with the stored force constants and energies. Due to the know table structure, the lookup
 can be done efficiently. It has been tested (:ref:`Scherer2 <Scherer2>`) that with a reasonably
 small bin size, the accuracy and speed is comparable to that of a Stillinger-Weber potential
-with tabulated three-body interactions (:doc:`pair_style sw/table <pair_sw_table>`) while
+with tabulated three-body interactions (:doc:`pair_style sw/table <pair_sw_3b_table>`) while
 the table format of this pair style allows for more flexible three-body interactions.
 
 As for the Stillinger-Weber potential, the three-body potential file must contain entries for all the
@@ -254,12 +254,12 @@ in the tutorial folder.
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`
+:doc:`pair_coeff <pair_coeff>`, :doc:`pair sw/3b/table <pair_sw_3b_table>`
 
 
 ----------
 
 .. _Scherer2:
 
-**(Scherer2)** C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, J. Chem. Theor. Comp. 16, 3194–3204 (2020).
+**(Scherer2)** C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, J. Chem. Theor. Comp. 16, 3194-3204 (2020).
 
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index 2bcd66590d..d24596e2fa 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -112,6 +112,7 @@ accelerated styles exist.
 * :doc:`hybrid/scaled <pair_hybrid>` - multiple styles of scaled superposed pairwise interactions
 * :doc:`zero <pair_zero>` - neighbor list but no interactions
 
+* :doc:`3b/table <pair_3b_table>` - generic tabulated three-body potential
 * :doc:`adp <pair_adp>` - angular dependent potential (ADP) of Mishin
 * :doc:`agni <pair_agni>` - AGNI machine-learning potential
 * :doc:`airebo <pair_airebo>` - AIREBO potential of Stuart
@@ -348,6 +349,7 @@ accelerated styles exist.
 * :doc:`spin/neel <pair_spin_neel>` -
 * :doc:`srp <pair_srp>` -
 * :doc:`sw <pair_sw>` - Stillinger-Weber 3-body potential
+* :doc:`sw/3b/table <pair_sw_3b_table>` - Stillinger-Weber potential with tabulated 3-body term
 * :doc:`sw/mod <pair_sw>` - modified Stillinger-Weber 3-body potential
 * :doc:`table <pair_table>` - tabulated pair potential
 * :doc:`table/rx <pair_table_rx>` -
diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_3b_table.rst
index 97fcb63e34..2d57803a61 100644
--- a/doc/src/pair_sw_3b_table.rst
+++ b/doc/src/pair_sw_3b_table.rst
@@ -1,4 +1,4 @@
-.. index:: pair_style sw_3b_table
+.. index:: pair_style sw/3b/table
 
 pair_style sw/3b/table command
 ==============================
@@ -26,10 +26,12 @@ Examples
 Description
 """""""""""
 
-The *sw/3b/table* style is a modification of the original :doc:`pair_style sw <pair_sw>`. It has been
-developed for coarse-grained simulations (of water) (:ref:`Scherer1 <Scherer1>`),
-but can be employed for all kinds of systems. It computes a modified 3-body :ref:`Stillinger-Weber <Stillinger2>`
-potential for the energy E of a system of atoms as
+The *sw/3b/table* style is a modification of the original
+:doc:`pair_style sw <pair_sw>`. It has been developed for coarse-grained
+simulations (of water) (:ref:`Scherer1 <Scherer1>`), but can be employed
+for all kinds of systems. It computes a modified 3-body
+:ref:`Stillinger-Weber <Stillinger3>` potential for the energy E of a
+system of atoms as
 
 .. math::
 
@@ -48,8 +50,8 @@ three-body term.  The summations in the formula are over all neighbors J
 and K of atom I within a cutoff distance :math:`a \sigma`.
 In contrast to the original *sw* style, *sw/3b/table* allows for a flexible
 three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which is read in
-as a tabulated interaction. It can be parametrized with the csg_fmatch app of VOTCA
-as available at: <https://gitlab.mpcdf.mpg.de/votca/votca>.
+as a tabulated interaction. It can be parameterized with the csg_fmatch app of VOTCA
+as available at: https://gitlab.mpcdf.mpg.de/votca/votca.
 
 Only a single pair_coeff command is used with the *sw/3b/table* style
 which specifies a modified Stillinger-Weber potential file with parameters for all
@@ -191,19 +193,21 @@ are estimated (less accurately) by the first two and last two
 derivative values in the table.
 
 The "EQ" parameter is also optional.  If used, it is followed by a the
-equilibrium angle value, which is used, for example, by the :doc:`fix shake <fix_shake>` command. If not used, the equilibrium angle is
-set to 180.0.
+equilibrium angle value, which is used, for example, by the :doc:`fix
+shake <fix_shake>` command. If not used, the equilibrium angle is set to
+180.0.
 
-Following a blank line, the next N lines of the angular table file list the tabulated values.
-On each line, the first value is the index from 1 to N, the second value is
-the angle value (in degrees), the third value is the energy (in energy
-units), and the fourth is -dE/d(theta) (also in energy units).  The third
-term is the energy of the 3-atom configuration for the specified
-angle.  The last term is the derivative of the energy with respect to
-the angle (in degrees, not radians).  Thus the units of the last term
-are still energy, not force.  The angle values must increase from one
-line to the next.  The angle values must also begin with 0.0 and end
-with 180.0, i.e. span the full range of possible angles.
+Following a blank line, the next N lines of the angular table file list
+the tabulated values.  On each line, the first value is the index from 1
+to N, the second value is the angle value (in degrees), the third value
+is the energy (in energy units), and the fourth is -dE/d(theta) (also in
+energy units).  The third term is the energy of the 3-atom configuration
+for the specified angle.  The last term is the derivative of the energy
+with respect to the angle (in degrees, not radians).  Thus the units of
+the last term are still energy, not force.  The angle values must
+increase from one line to the next.  The angle values must also begin
+with 0.0 and end with 180.0, i.e. span the full range of possible
+angles.
 
 Note that one angular potential file can contain many sections, each with a tabulated
 potential.  LAMMPS reads the file section by section until it finds
@@ -282,8 +286,8 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This is a user pair style. For more information, see :ref:`Scherer1 <Scherer1>`. It is only enabled
-if LAMMPS was explicitly built with it.
+This is a user pair style. For more information, see :ref:`Scherer1
+<Scherer1>`. It is only enabled if LAMMPS was explicitly built with it.
 
 This pair style requires the :doc:`newton <newton>` setting to be "on"
 for pair interactions.
@@ -294,12 +298,12 @@ in the tutorial folder.
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`
+:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style sw <pair_sw>`, :doc:`pair_style 3b/table <pair_3b_table>`
 
 
 ----------
 
-.. _Stillinger2:
+.. _Stillinger3:
 
 **(Stillinger)** Stillinger and Weber, Phys Rev B, 31, 5262 (1985).
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index c8450c570b..083d25bd2f 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -94,6 +94,7 @@ amu
 Amzallag
 analytical
 Anders
+Andrienko
 Andzelm
 Ang
 anglegrad
@@ -239,6 +240,7 @@ benchmarking
 Bennet
 Berardi
 Beraun
+Bereau
 berendsen
 Berendsen
 berger
@@ -560,6 +562,7 @@ Crozier
 Cryst
 Crystallogr
 Csanyi
+csg
 csh
 cshrc
 CSiC
@@ -873,6 +876,7 @@ Eindhoven
 Eisenforschung
 Ejtehadi
 El
+el
 elaplong
 elastance
 Electroneg
@@ -1081,6 +1085,7 @@ fm
 fmackay
 fmag
 fmass
+fmatch
 fmm
 fmt
 fmtlib
@@ -2405,6 +2410,7 @@ Nstep
 Nsteplast
 Nstop
 nsub
+Nsw
 Nswap
 nt
 Nt
@@ -3034,6 +3040,7 @@ scalexz
 scaleyz
 Scalfi
 Schaik
+Scheid
 Schilfgarde
 Schimansky
 Schiotz

From f0f6660050cd6929374272d427af052c7503a16c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 May 2022 12:15:27 -0400
Subject: [PATCH 224/585] join lines

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

diff --git a/src/read_data.cpp b/src/read_data.cpp
index b77394bcb3..bc19a7f2ad 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -313,11 +313,9 @@ void ReadData::command(int narg, char **arg)
     error->all(FLERR,"Reading a data file with shrinkwrap boundaries is "
                     "not compatible with a MSM KSpace style");
   if (domain->box_exist && !addflag)
-    error->all(FLERR,"Cannot read_data without add keyword "
-               "after simulation box is defined");
+    error->all(FLERR,"Cannot read_data without add keyword after simulation box is defined");
   if (!domain->box_exist && addflag)
-    error->all(FLERR,"Cannot use read_data add before "
-               "simulation box is defined");
+    error->all(FLERR,"Cannot use read_data add before simulation box is defined");
   if (offsetflag && addflag == NONE)
     error->all(FLERR,"Cannot use read_data offset without add flag");
   if (shiftflag && addflag == NONE)
@@ -330,8 +328,7 @@ void ReadData::command(int narg, char **arg)
   // check if data file is available and readable
 
   if (!platform::file_is_readable(arg[0]))
-    error->all(FLERR,fmt::format("Cannot open file {}: {}",
-                                 arg[0], utils::getsyserror()));
+    error->all(FLERR,fmt::format("Cannot open file {}: {}", arg[0], utils::getsyserror()));
 
   // reset so we can warn about reset image flags exactly once per data file
 

From 587999fabb6286142c6d8a90d060a2bd1a1f770c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 May 2022 15:33:23 -0400
Subject: [PATCH 225/585] mention that MSM does not support shrink-wrap

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

diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst
index b2b4157247..59efbdc5bd 100644
--- a/doc/src/kspace_style.rst
+++ b/doc/src/kspace_style.rst
@@ -475,8 +475,8 @@ that package **and** the KSPACE package.  See the :doc:`Build package
 <Build_package>` page for more info.
 
 For MSM, a simulation must be 3d and one can use any combination of
-periodic, non-periodic, or shrink-wrapped boundaries (specified using
-the :doc:`boundary <boundary>` command).
+periodic, non-periodic, but not shrink-wrapped boundaries (specified
+using the :doc:`boundary <boundary>` command).
 
 For Ewald and PPPM, a simulation must be 3d and periodic in all
 dimensions.  The only exception is if the slab option is set with

From f09e4c7583dca6dc3905dd57e103e6efed3b7dd6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 May 2022 16:56:43 -0400
Subject: [PATCH 226/585] remove check on box size from pair style bop

---
 src/MANYBODY/pair_bop.cpp | 5 -----
 1 file changed, 5 deletions(-)

diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index b3aa470592..10e423f2d2 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -189,11 +189,6 @@ PairBOP::~PairBOP()
 
 void PairBOP::compute(int eflag, int vflag)
 {
-  double minbox = MIN(MIN(domain->xprd, domain->yprd), domain->zprd);
-  if (minbox-0.001 < 6.0*cutmax)
-    error->all(FLERR,"Pair style bop requires system dimension "
-               "of at least {:.4}",6.0*cutmax);
-
   int i, ii, j, jj;
   int nlisti, *ilist;
   tagint i_tag,j_tag, itype, jtype;

From 49a75d576ebdaafa1c34d3c2a56549dc5f78b513 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 26 May 2022 17:28:05 -0600
Subject: [PATCH 227/585] Eliminated bad torsion forces when when sin(theta) is
 zero

---
 src/REAXFF/reaxff_torsion_angles.cpp | 15 +++++++--------
 1 file changed, 7 insertions(+), 8 deletions(-)

diff --git a/src/REAXFF/reaxff_torsion_angles.cpp b/src/REAXFF/reaxff_torsion_angles.cpp
index 329f7b8a7a..4bf810b431 100644
--- a/src/REAXFF/reaxff_torsion_angles.cpp
+++ b/src/REAXFF/reaxff_torsion_angles.cpp
@@ -52,6 +52,11 @@ namespace ReaxFF {
     sin_jkl = sin(p_jkl->theta);
     cos_jkl = cos(p_jkl->theta);
 
+    if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk = MIN_SINE;
+    else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) sin_ijk = -MIN_SINE;
+    if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) sin_jkl = MIN_SINE;
+    else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) sin_jkl = -MIN_SINE;
+
     /* omega */
     unnorm_cos_omega = -rvec_Dot(dvec_ij, dvec_jk) * rvec_Dot(dvec_jk, dvec_kl) +
       SQR(r_jk) *  rvec_Dot(dvec_ij, dvec_kl);
@@ -71,22 +76,16 @@ namespace ReaxFF {
     hnhd = r_ij * r_kl * cos_ijk * sin_jkl;
     hnhe = r_ij * r_kl * sin_ijk * cos_jkl;
 
-    poem = 2.0 * r_ij * r_kl * sin_ijk * sin_jkl;
-    if (poem < 1e-20) poem = 1e-20;
-
     tel  = SQR(r_ij) + SQR(r_jk) + SQR(r_kl) - SQR(r_li) -
       2.0 * (r_ij * r_jk * cos_ijk - r_ij * r_kl * cos_ijk * cos_jkl +
               r_jk * r_kl * cos_jkl);
 
+    poem = 2.0 * r_ij * r_kl * sin_ijk * sin_jkl;
+
     arg  = tel / poem;
     if (arg >  1.0) arg =  1.0;
     if (arg < -1.0) arg = -1.0;
 
-    if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk = MIN_SINE;
-    else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) sin_ijk = -MIN_SINE;
-    if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) sin_jkl = MIN_SINE;
-    else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) sin_jkl = -MIN_SINE;
-
     // dcos_omega_di
     rvec_ScaledSum(dcos_omega_di, (htra-arg*hnra)/r_ij, dvec_ij, -1., dvec_li);
     rvec_ScaledAdd(dcos_omega_di,-(hthd-arg*hnhd)/sin_ijk, p_ijk->dcos_dk);

From 3ecb6bb54af747034da79c865492b415480537a5 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Fri, 27 May 2022 12:34:53 +0200
Subject: [PATCH 228/585] Update pair_3b_table.cpp

Added (forgotten) line "u=pm->mltable->efile[itable];" to compute energy due to read in table values
---
 src/MANYBODY/pair_3b_table.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/MANYBODY/pair_3b_table.cpp b/src/MANYBODY/pair_3b_table.cpp
index fd91713af8..6e908d6816 100644
--- a/src/MANYBODY/pair_3b_table.cpp
+++ b/src/MANYBODY/pair_3b_table.cpp
@@ -766,6 +766,7 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou
     f22=pm->mltable->f22file[itable];
     f31=pm->mltable->f31file[itable];
     f32=pm->mltable->f32file[itable];
+    u=pm->mltable->efile[itable];
   }
 }
 

From cfb3d6bdf87faa3f3eeaf1dbf79be8aa5c1aa771 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 May 2022 07:48:00 -0400
Subject: [PATCH 229/585] simplify, remove inactive code, plug memory leaks

---
 src/MANYBODY/pair_3b_table.cpp    | 111 ++++++++++++++----------------
 src/MANYBODY/pair_sw_3b_table.cpp |  15 ++--
 2 files changed, 56 insertions(+), 70 deletions(-)

diff --git a/src/MANYBODY/pair_3b_table.cpp b/src/MANYBODY/pair_3b_table.cpp
index 6e908d6816..00af61ee82 100644
--- a/src/MANYBODY/pair_3b_table.cpp
+++ b/src/MANYBODY/pair_3b_table.cpp
@@ -39,11 +39,6 @@ using MathConst::MY_PI;
 
 #define DELTA 4
 
-enum{LINEAR};
-
-#define SMALL 0.001
-#define TINY 1.E-10
-
 /* ---------------------------------------------------------------------- */
 
 Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr)
@@ -342,14 +337,9 @@ void Pair3BTable::read_file(char *file)
         for (int x = 0; x < params[nparams].keywordlength; ++x) {
           params[nparams].keyword[x] = keyword_string[x];
         }
-        std::string tablestyle_string = values.next_string();
-        char *tablestyle;
-        memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle");
-        for (int x = 0; x < ((int)tablestyle_string.length()+1); ++x) {
-          tablestyle[x] = tablestyle_string[x];
-        }
-        if (strcmp(tablestyle,"linear") == 0) params[nparams].tabstyle = LINEAR;
-        else error->all(FLERR,"Unknown table style in 3b table");
+        auto tablestyle = values.next_string();
+        if (tablestyle != "linear")
+          error->all(FLERR,"Unknown table style {} in 3b table", tablestyle);
         params[nparams].tablength = values.next_int();
 
       } catch (TokenizerException &e) {
@@ -672,6 +662,8 @@ void Pair3BTable::free_param(Param *pm)
   // call free_table to destroy associated 3btable
   free_table(pm->mltable);
   // then destroy associated 3btable
+  memory->sfree(pm->tablename);
+  memory->sfree(pm->keyword);
   memory->sfree(pm->mltable);
 }
 
@@ -716,58 +708,55 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou
 
   //lookup scheme
 
-  if (pm->tabstyle == LINEAR) {
-    // if it is a symmetric 3body interaction, less table entries are required
-    if (pm->symmetric == true){
-      nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
-      if (r12 == (pm->mltable->rmin - 0.5*dr)){
-        nr12 = 0;
-      }
-      nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
-      if (r13 == (pm->mltable->rmin - 0.5*dr)){
-        nr13 = 0;
-      }
-      nr13 -= nr12;
-      ntheta = (theta-0.00000001)/dtheta;
-      if (theta == 180.0){
-        ntheta = 79;
-      }
-      itable = 0;
-      for (i=0; i<nr12; i++){
-        itable += (pm->mltable->ninput-i);
-      }
-      itable += nr13;
-      itable *= (pm->mltable->ninput*2);
-      itable += ntheta;
+  // if it is a symmetric 3body interaction, less table entries are required
+  if (pm->symmetric == true){
+    nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
+    if (r12 == (pm->mltable->rmin - 0.5*dr)){
+      nr12 = 0;
     }
+    nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
+    if (r13 == (pm->mltable->rmin - 0.5*dr)){
+      nr13 = 0;
+    }
+    nr13 -= nr12;
+    ntheta = (theta-0.00000001)/dtheta;
+    if (theta == 180.0){
+      ntheta = 79;
+    }
+    itable = 0;
+    for (i=0; i<nr12; i++){
+      itable += (pm->mltable->ninput-i);
+    }
+    itable += nr13;
+    itable *= (pm->mltable->ninput*2);
+    itable += ntheta;
+  } else {
     // else, more (full) table entries are required
-    else{
-      nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
-      if (r12 == (pm->mltable->rmin - 0.5*dr)){
-        nr12 = 0;
-      }
-      nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
-      if (r13 == (pm->mltable->rmin - 0.5*dr)){
-        nr13 = 0;
-      }
-      ntheta = (theta-0.00000001)/dtheta;
-      if (theta == 180.0){
-        ntheta = 79;
-      }
-      itable = nr12*(pm->mltable->ninput);
-      itable += nr13;
-      itable *= (pm->mltable->ninput*2);
-      itable += ntheta;
+    nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
+    if (r12 == (pm->mltable->rmin - 0.5*dr)){
+      nr12 = 0;
     }
-
-    f11=pm->mltable->f11file[itable];
-    f12=pm->mltable->f12file[itable];
-    f21=pm->mltable->f21file[itable];
-    f22=pm->mltable->f22file[itable];
-    f31=pm->mltable->f31file[itable];
-    f32=pm->mltable->f32file[itable];
-    u=pm->mltable->efile[itable];
+    nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
+    if (r13 == (pm->mltable->rmin - 0.5*dr)){
+      nr13 = 0;
+    }
+    ntheta = (theta-0.00000001)/dtheta;
+    if (theta == 180.0){
+      ntheta = 79;
+    }
+    itable = nr12*(pm->mltable->ninput);
+    itable += nr13;
+    itable *= (pm->mltable->ninput*2);
+    itable += ntheta;
   }
+
+  f11=pm->mltable->f11file[itable];
+  f12=pm->mltable->f12file[itable];
+  f21=pm->mltable->f21file[itable];
+  f22=pm->mltable->f22file[itable];
+  f31=pm->mltable->f31file[itable];
+  f32=pm->mltable->f32file[itable];
+  u=pm->mltable->efile[itable];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MANYBODY/pair_sw_3b_table.cpp b/src/MANYBODY/pair_sw_3b_table.cpp
index 1eac9d87a7..a614e428e0 100644
--- a/src/MANYBODY/pair_sw_3b_table.cpp
+++ b/src/MANYBODY/pair_sw_3b_table.cpp
@@ -297,15 +297,10 @@ void PairSW3BTable::read_file(char *file)
         for (int i = 0; i < table_params[nparams].keywordlength; ++i) {
           table_params[nparams].keyword[i] = keyword_string[i];
         }
-        std::string tablestyle_string = values.next_string();
-        char *tablestyle;
-        memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle");
-        for (int i = 0; i < ((int)tablestyle_string.length()+1); ++i) {
-          tablestyle[i] = tablestyle_string[i];
-        }
-        if (strcmp(tablestyle,"linear") == 0) table_params[nparams].tabstyle = LINEAR;
-        else if (strcmp(tablestyle,"spline") == 0) table_params[nparams].tabstyle = SPLINE;
-        else error->all(FLERR,"Unknown table style of angle table file");
+        auto tablestyle = values.next_string();
+        if (tablestyle == "linear") table_params[nparams].tabstyle = LINEAR;
+        else if (tablestyle == "spline") table_params[nparams].tabstyle = SPLINE;
+        else error->all(FLERR,"Unknown table style {} of 3b/table file", tablestyle);
         table_params[nparams].tablength = values.next_int();
 
       } catch (TokenizerException &e) {
@@ -623,6 +618,8 @@ void PairSW3BTable::free_param(ParamTable *pm)
   // call free_table to destroy associated angle table
   free_table(pm->angtable);
   // then destroy associated angle table
+  memory->sfree(pm->keyword);
+  memory->sfree(pm->tablename);
   memory->sfree(pm->angtable);
 }
 

From d7c1e54538c9a40b150f2d457d59dc7d12b33d6e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 27 May 2022 17:30:20 -0600
Subject: [PATCH 230/585] address some more NOTE comments

---
 doc/src/Howto_amoeba.rst            |  9 ++---
 doc/src/pair_amoeba.rst             | 26 ++++++++++++--
 examples/amoeba/in.ubiquitin        |  4 +--
 examples/amoeba/in.water_box.amoeba |  2 +-
 src/AMOEBA/amoeba_file.cpp          | 55 +++++++++++++++++++----------
 src/AMOEBA/amoeba_induce.cpp        |  2 +-
 src/AMOEBA/pair_amoeba.cpp          | 37 ++++++++++---------
 7 files changed, 89 insertions(+), 46 deletions(-)

diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index a11696e33e..b804fb8d1a 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -8,7 +8,7 @@ their `Tinker MD code <https://dasher.wustl.edu/tinker/>`_.
 
 The current implementaion (May 2022) of AMOEBA in LAMMPS matches the
 version discussed in :ref:`(Ponder) <amoeba-Ponder>`, :ref:`(Ren)
-<amoeba-Ren>`, and :ref:`(Shi) <amoeba-Shi>`.  Likewise th current
+<amoeba-Ren>`, and :ref:`(Shi) <amoeba-Shi>`.  Likewise the current
 implementaion of HIPPO in LAMMPS matches the version discussed in
 :ref:`(Rackers) <amoeba-Rackers>`.
 
@@ -27,6 +27,10 @@ HIPPO files for a variety of small organic and biomolecules are in
 preparation by the Ponder group.  Those force field files will be
 included in the LAMMPS distribution when available.
 
+To use the AMOEBA or HIPPO force fields, a simulation must be 3d, and
+fully periodic or fully non-periodic, and use an orthogonal (not
+triclinic) simulation box.
+
 ----------
 
 The AMOEBA and HIPPO force fields contain the following terms in their
@@ -293,9 +297,6 @@ For periodic systems, the -pbc switch is required.  It specifies the
 periodic box size for each dimension (x,y,z).  For a Tinker simulation
 these are specified in the KEY file.
 
-NOTE: What about a system with a free surface.  What about a triclinic
-box.
-
 The -bitorsion switch is only needed if the system contains Tinker
 bitorsion interactions.  The data for each type of bitorsion
 interaction will be written to the specified file, and read by the
diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
index 5a587e9d30..1436efa267 100644
--- a/doc/src/pair_amoeba.rst
+++ b/doc/src/pair_amoeba.rst
@@ -6,7 +6,6 @@ pair_style amoeba command
 
 pair_style hippo command
 ========================
-
 Syntax
 """"""
 
@@ -63,13 +62,13 @@ these terms:
 
 .. math::
 
-   U_{amoeba} = U_{hal} + U_{multipole} + U_{polar}
+   U_{amoeba} = U_{multipole} + U_{polar} + U_{hal}
 
 while the HIPPO force field contains these terms:
 
 .. math::
 
-   U_{hippo} = U_{repulsion} + U_{dispersion} + U_{multipole} + U_{polar} + U_{qxfer}
+   U_{hippo} = U_{multipole} + U_{polar} + U_{qxfer} + U_{repulsion} + U_{dispersion} 
 
 Conceptually, these terms compute the following interactions:
 
@@ -84,6 +83,27 @@ Note that the AMOEBA versus HIPPO force fields typically compute the
 same term differently using their own formulas.  The references on
 this doc page give full details for both force fields.
 
+The formulas for the AMOEBA energy terms are:
+
+.. math:: 
+
+   U_{hal} = \epsilon_{ij} \left( \frac{1.07}{\rho_{ij} + 0.07} \right)^7 \left( \frac{1.12}{\rho_{ij}^7 + 0.12} - 2 \right)
+   U_{multipole} = \vec{M_i}\bold{T_{ij}}\vec{M_j}
+      \vec{M} = \left( q, \vec{\mu_{perm}}, \bold{\Theta} \right)
+   U_{polar} = \frac{1}{2}\vec{\mu_i}^{ind} \vec{E_i}^{perm}
+
+The formulas for the HIPPO energy terms are:
+
+.. math:: 
+
+   U_{multipole} = Z_i \frac{1}{r_{ij}} Z_j + Z_i T_{ij}^{damp} \vec{M_j} + Z_j T_{ji}^{damp} \vec{M_i} + \vec{M_i} T_{ij}^{damp} \vec{M_j}
+      \vec{M} = \left( Q, \vec{\mu_{perm}}, \bold{\Theta} \right)
+   U_{polar} = \frac{1}{2}\vec{\mu_i}^{ind} \vec{E_i}^{perm}
+   U_{qxfer} = \epsilon_i e^{-\eta_j r_{ij}} + \epsilon_j e^{-\eta_i r_{ij}}
+   U_{repulsion} = \frac{K_i K_j}{r_{ij}} S^2
+      S^2 = \left( \int{\phi_i \phi_j} dv \right)^2 = \vec{M_i}\bold{T_{ij}^{repulsion}}\vec{M_j}
+   U_{dispersion} = -\frac{C_6^iC_6^j}{r_{ij}^6} \left( f_{damp}^{dispersion} \right)_{ij}^2
+
 .. note::
 
   The AMOEBA and HIPPO force fields compute long-range charge, dipole,
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 859c53e17f..8fb7f766a6 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -52,5 +52,5 @@ dump_modify     1 sort id
 
 fix            1 all nve
 
-thermo         1
-run            10
+thermo         10
+run            100
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index ca63996264..9c46f9d5c8 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -1,4 +1,4 @@
-# water box with AMOEBA or HIPPO
+# replicate water box with AMOEBA or HIPPO
 
 units           real
 boundary        p p p
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index 79144dc348..aad74544b0 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -51,6 +51,10 @@ enum{GEAR,ASPC,LSQR};
 
 void PairAmoeba::set_defaults()
 {
+  optorder = 0;
+  maxualt = 7;
+  tcgnab = 0;
+
   for (int i = 0; i <= 4; i++) {
     special_hal[i] = 1.0;
     special_repel[i] = 1.0;
@@ -492,9 +496,21 @@ void PairAmoeba::read_keyfile(char *filename)
       if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
       pcgpeek = utils::numeric(FLERR,words[1],true,lmp);
 
-    // NOTE: throw an error if keyword LAMMPS does not recognize ?
+    // Tinker keywords that LAMMPS can skip
 
-    } else {}
+    } else if (strcmp(keyword,"parameters") == 0) {
+    } else if (strcmp(keyword,"verbose") == 0) {
+    } else if (strcmp(keyword,"openmp-threads") == 0) {
+    } else if (strcmp(keyword,"digits") == 0) {
+    } else if (strcmp(keyword,"neighbor-list") == 0) {
+    } else if (strcmp(keyword,"tau-temperature") == 0) {
+    } else if (strcmp(keyword,"tau-pressure") == 0) {
+
+    // error if LAMMPS does not recognize other keywords
+
+    } else error->all(FLERR,
+                      "LAMMPS does not recognize AMOEBA keyfile keyword {}",
+                      keyword);
 
     delete [] copy;
     delete [] words;
@@ -783,9 +799,6 @@ void PairAmoeba::file_ffield(int nwords, char **words)
     else if (strcmp(words[1],"direct") == 0) poltyp = DIRECT;
     else error->all(FLERR,"Unrecognized polarization in AMOEBA FF file");
 
-  // NOTE: enable all variants of special settings
-  //       do these need to be set to defaults if don't appear in file?
-
   } else if (strcmp(words[0],"vdw-12-scale") == 0) {
     special_hal[1] = utils::numeric(FLERR,words[1],true,lmp);
   } else if (strcmp(words[0],"vdw-13-scale") == 0) {
@@ -851,23 +864,29 @@ void PairAmoeba::file_ffield(int nwords, char **words)
 
   } else if (strcmp(words[0],"direct-11-scale") == 0) {
     polar_dscale = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"direct-12-scale") == 0) {
-    // NOTE: could error check that value = 1
-  } else if (strcmp(words[0],"direct-13-scale") == 0) {
-  } else if (strcmp(words[0],"direct-14-scale") == 0) {
+  } else if (strcmp(words[0],"direct-12-scale") == 0 ||
+             strcmp(words[0],"direct-13-scale") == 0 ||
+             strcmp(words[0],"direct-14-scale") == 0) {
+    double tmp = utils::numeric(FLERR,words[1],true,lmp);
+    if (tmp != 1.0) 
+      error->all(FLERR,"AMOEBA FF file direct-scale 1-2, 1-3, 1-4 values "
+                 "should be 1.0");
 
   } else if (strcmp(words[0],"mutual-11-scale") == 0) {
     polar_uscale = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"mutual-12-scale") == 0) {
-    // NOTE: could error check that value = 1
-  } else if (strcmp(words[0],"mutual-13-scale") == 0) {
-  } else if (strcmp(words[0],"mutual-14-scale") == 0) {
+  } else if (strcmp(words[0],"mutual-12-scale") == 0 ||
+             strcmp(words[0],"mutual-13-scale") == 0 ||
+             strcmp(words[0],"mutual-14-scale") == 0) {
+    double tmp = utils::numeric(FLERR,words[1],true,lmp);
+    if (tmp != 1.0) 
+      error->all(FLERR,"AMOEBA FF file mutual-scale 1-2, 1-3, 1-4 values "
+                 "should be 1.0");
 
-  } else {
-    char str[128];
-    sprintf(str,"Unrecognized pair amoeba force field definition: %s",words[0]);
-    error->all(FLERR,str);
-  }
+  // error if LAMMPS does not recognize keyword
+
+  } else error->all(FLERR,
+                    "LAMMPS does not recognize AMOEBA PRM file setting {}",
+                    words[0]);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 1d911177ee..4e5ae7e769 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -943,7 +943,7 @@ void PairAmoeba::umutual1(double **field, double **fieldp)
 /* ----------------------------------------------------------------------
    umutual2b = Ewald real mutual field via list
    umutual2b computes the real space contribution of the induced
-   atomic dipole moments to the field via a neighbor list
+     atomic dipole moments to the field via a neighbor list
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::umutual2b(double **field, double **fieldp)
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index d59c0570af..1299d985cd 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -61,6 +61,14 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
     error->all(FLERR,"Pair style amoeba/hippo require newton pair on");
   if (domain->dimension == 2)
     error->all(FLERR,"Pair style amoeba/hippo requires 3d system");
+  if (domain->triclinic)
+    error->all(FLERR,"Pair style amoeba/hippo does not yet support "
+               "triclinic systems");
+
+  int nperiodic = domain->xperiodic + domain->yperiodic + domain->zperiodic;
+  if (nperiodic != 0 && nperiodic != 3)
+    error->all(FLERR,"Pair style amoeba/hippo requires "
+               "fully periodic or fully non-periodic system");
 
   me = comm->me;
   nprocs = comm->nprocs;
@@ -79,10 +87,6 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
   amoeba = 1;
   hippo = 0;
 
-  optorder = 0;
-  maxualt = 0;
-  tcgnab = 0;
-
   nmax = 0;
   xaxis2local = yaxis2local = zaxis2local = NULL;
   rpole = NULL;
@@ -1017,7 +1021,7 @@ void PairAmoeba::init_style()
 
   comm_reverse = 9;
 
-  // request neighbor lists
+  // request standard neighbor list
 
   int irequest = neighbor->request(this,instance_me);
 }
@@ -1825,11 +1829,13 @@ void PairAmoeba::precond_neigh()
   int *neighptr;
 
   // set cutoffs and taper coeffs
-  // NOTE: should this cutoff include skin = 2.0 ?
-  // Josh is checking
+  // add skin to cutoff, same as for main neighbor list
 
   choose(USOLV);
 
+  //double off = sqrt(off2);
+  //off2 = (off + neighbor->skin) * (off + neighbor->skin);
+
   // atoms and neighbor list
 
   double **x = atom->x;
@@ -1839,8 +1845,8 @@ void PairAmoeba::precond_neigh()
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  // store all induce neighs of owned atoms
-  // scan full neighbor list of I
+  // store all induce neighs of owned atoms within shorter cutoff
+  // scan longer-cutoff neighbor list of I
 
   ipage_precond->reset();
 
@@ -1876,6 +1882,10 @@ void PairAmoeba::precond_neigh()
 
 /* ----------------------------------------------------------------------
    allocate Vdwl arrays
+   note that n_amclass = # of classes in Tinker PRM file
+   actual number of classes for atoms in simulation may be smaller
+   this is determined by the AMOEBA types listed in Tinker xyz file
+     and their mapping to AMOEBA classes
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::initialize_vdwl()
@@ -1883,9 +1893,6 @@ void PairAmoeba::initialize_vdwl()
   radmin = radmin4 = epsilon = epsilon4 = NULL;
 }
 
-// NOTE: n_amclass may be much larger than actual atom classes ??
-//       due to format of Tinker PRM file
-
 void PairAmoeba::allocate_vdwl()
 {
   memory->create(radmin,n_amclass+1,n_amclass+1,"amoeba:radmin");
@@ -1918,9 +1925,6 @@ void PairAmoeba::initialize_smallsize()
 
 void PairAmoeba::allocate_smallsize()
 {
-  // NOTE: are optorder and maxualt always initialized ?
-  //       maybe there should be if tests here
-
   // note use of optorder+1
 
   copt = new double[optorder+1];
@@ -2028,7 +2032,7 @@ void PairAmoeba::choose(int which)
 /* ----------------------------------------------------------------------
    compute mixing rules for all pairwise params on a per-class basis
    override default mixing with VDWLPR entries in force field file
-   NOTE: not yet processing explicit VDWL14 entries in force field file
+   no vdwl14 terms are used by AMOEBA or HIPPO force fields
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::mix()
@@ -2387,4 +2391,3 @@ double PairAmoeba::memory_usage()
 
   return bytes;
 }
-

From 0b3efa4dd63e7e7c3cb2404d2b56f535b508e3c4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 May 2022 17:38:53 -0400
Subject: [PATCH 231/585] set masses from BOP potential files, update unit
 tests accordingly

---
 src/MANYBODY/pair_bop.cpp                     |   52 +-
 src/MANYBODY/pair_bop.h                       |    1 +
 .../force-styles/tests/manybody-pair-bop.yaml | 1032 ++++++++---------
 .../tests/manybody-pair-bop_save.yaml         | 1032 ++++++++---------
 4 files changed, 1064 insertions(+), 1053 deletions(-)

diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index 10e423f2d2..2a9702507d 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -95,6 +95,7 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp)
   pairParameters = nullptr;
   tripletParameters = nullptr;
   bop_elements = nullptr;
+  bop_masses = nullptr;
   bop_types = 0;
 
   pairlist1 = nullptr;
@@ -183,6 +184,7 @@ PairBOP::~PairBOP()
   if (bop_elements)
     for (int i = 0; i < bop_types; i++) delete[] bop_elements[i];
   delete[] bop_elements;
+  delete[] bop_masses;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -344,16 +346,16 @@ void PairBOP::settings(int narg, char **arg)
 
 void PairBOP::coeff(int narg, char **arg)
 {
-  const int n = atom->ntypes;
-  delete [] map;
-  map = new int[n+1];
+  const int np1 = atom->ntypes+1;
+  delete[] map;
+  map = new int[np1];
   memory->destroy(setflag);
   memory->destroy(cutsq);
   memory->destroy(cutghost);
-  memory->create(setflag,n+1,n+1,"BOP:setflag");
-  memory->create(cutsq,n+1,n+1,"BOP:cutsq");
-  memory->create(cutghost,n+1,n+1,"BOP:cutghost");
-  bytes = (n+1)*(n+1) * (sizeof (int) + 2.0*sizeof (double));
+  memory->create(setflag,np1,np1,"BOP:setflag");
+  memory->create(cutsq,np1,np1,"BOP:cutsq");
+  memory->create(cutghost,np1,np1,"BOP:cutghost");
+  bytes = np1*np1*(sizeof (int) + 2.0*sizeof (double));
 
   map_element2type(narg-3, arg+3);
 
@@ -365,22 +367,23 @@ void PairBOP::coeff(int narg, char **arg)
   // and check for missing elements
 
   if (comm->me == 0) {
-    for (int i = 1; i <= n; i++) {
+    for (int i = 1; i < np1; i++) {
       int j;
       if (map[i] >= 0) {
         for (j = 0; j < bop_types; j++) {
-          if (strcmp(elements[map[i]],bop_elements[j]) == 0) {
+          if (strcmp(elements[map[i]], bop_elements[j]) == 0) {
             map[i] = j;
+            atom->set_mass(FLERR, i, bop_masses[j]);
             break;
           }
         }
         if (j == bop_types)
           error->one(FLERR,"Element {} not found in bop potential file {}",
-                     elements[map[i]],arg[2]);
+                     elements[map[i]], arg[2]);
       }
     }
   }
-  MPI_Bcast(map,atom->ntypes+1,MPI_INT,0,world);
+  MPI_Bcast(map,np1,MPI_INT,0,world);
 }
 
 /* ----------------------------------------------------------------------
@@ -1844,9 +1847,10 @@ void PairBOP::read_table(char *filename)
   PotentialFileReader *reader = nullptr;
 
   if (bop_elements) {
-    for (int i = 0; i < bop_types; i++) delete [] bop_elements[i];
-    delete [] bop_elements;
+    for (int i = 0; i < bop_types; i++) delete[] bop_elements[i];
+    delete[] bop_elements;
   }
+  delete[] bop_masses;
 
   if (comm->me == 0) {
     try {
@@ -1857,10 +1861,11 @@ void PairBOP::read_table(char *filename)
                                      "elements",bop_types));
 
       bop_elements = new char*[bop_types];
+      bop_masses = new double[bop_types];
       for (int i=0; i < bop_types; ++i) {
         ValueTokenizer values = reader->next_values(3);
-        values.next_int();      //  element number in PTE (ignored)
-        values.next_double();   //  element mass (ignored)
+        values.next_int();                    //  element number (ignored)
+        bop_masses[i] = values.next_double(); //  element mass
         bop_elements[i] = utils::strdup(values.next_string());
       }
     } catch (TokenizerException &e) {
@@ -1873,8 +1878,12 @@ void PairBOP::read_table(char *filename)
   allocate();
   memory->create(rcut,npairs,"BOP:rcut");
 
-  //  copy element labels to all MPI ranks for use with write_tables()
-  if (comm->me != 0) bop_elements = new char*[bop_types];
+  // copy element labels and masses to all MPI ranks for use with
+  // write_tables() and to set the per-type masses
+  if (comm->me != 0) {
+    bop_elements = new char*[bop_types];
+    bop_masses = new double[bop_types];
+  }
   for (int i = 0; i < bop_types; ++i) {
     int n=0;
     if (comm->me == 0) n = strlen(bop_elements[i])+1;
@@ -1882,6 +1891,7 @@ void PairBOP::read_table(char *filename)
     if (comm->me != 0) bop_elements[i] = new char[n];
     MPI_Bcast(bop_elements[i],n,MPI_CHAR,0,world);
   }
+  MPI_Bcast(bop_masses, bop_types, MPI_DOUBLE, 0, world);
 
   if (comm->me == 0) {
     try {
@@ -2010,7 +2020,7 @@ void PairBOP::read_table(char *filename)
       }
     }
   }
-  delete [] singletable;
+  delete[] singletable;
 
   singletable = new double[nr];
   for (int i = 0; i < npairs; i++) {
@@ -2038,7 +2048,7 @@ void PairBOP::read_table(char *filename)
     p.betaP = new TabularFunction();
     (p.betaP)->set_values(nr, 0.0, rcut[i], singletable);
   }
-  delete [] singletable;
+  delete[] singletable;
 
   singletable = new double[nBOt];
   for (int i = 0; i < npairs; i++) {
@@ -2048,7 +2058,7 @@ void PairBOP::read_table(char *filename)
     p.bo = new TabularFunction();
     (p.bo)->set_values(nBOt, 0.0, 1.0, singletable);
   }
-  delete [] singletable;
+  delete[] singletable;
 
   nbuf = 0;
   for (int i = 0; i < bop_types; i++) {
@@ -2102,7 +2112,7 @@ void PairBOP::read_table(char *filename)
         (p.cphi)->set_values(nr, 0.0, rcut[i], singletable);
       }
     }
-    delete [] singletable;
+    delete[] singletable;
   }
 
   memory->destroy(rcut);
diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h
index aa6da378ae..483675021b 100644
--- a/src/MANYBODY/pair_bop.h
+++ b/src/MANYBODY/pair_bop.h
@@ -109,6 +109,7 @@ class PairBOP : public Pair {
   int npairs;             // number of element pairs
   int ntriples;           // number of all triples
   char **bop_elements;    // names of elements in potential file
+  double *bop_masses;     // masses of elements in potential file
   double bytes;
 
   int otfly;    // = 1 faster, more memory, = 0 slower, less memory
diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml
index f809a2db66..28a7acb198 100644
--- a/unittest/force-styles/tests/manybody-pair-bop.yaml
+++ b/unittest/force-styles/tests/manybody-pair-bop.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 8 Apr 2021
+lammps_version: 4 May 2022
 tags: slow, unstable
-date_generated: Wed May  5 11:50:15 2021
+date_generated: Fri May 27 17:36:36 2022
 epsilon: 5e-12
 prerequisites: ! |
   pair bop
@@ -535,521 +535,521 @@ init_forces: ! |2
   510 -3.4726171480710488e+00  5.2740849860611352e+00 -2.8158025166462988e+00
   511  9.0442915573980152e+00 -1.4095415165544551e+00 -3.3538829159648067e+00
   512  5.7753579505879529e+00  5.6893699296338545e+00  6.1188593723557538e+00
-run_vdwl: -228.0857232848286
+run_vdwl: -227.61849029256774
 run_coul: 0
 run_stress: ! |2-
-   2.3717664948296933e+03  2.4019359900230493e+03  2.4442550920472167e+03 -1.1171763120435550e+02  5.0043476869247547e+02  6.0439649265925254e+01
+   2.3726345230237625e+03  2.4028091143998217e+03  2.4451861002359515e+03 -1.1183772133730268e+02  5.0092092646568466e+02  6.0406121385816192e+01
 run_forces: ! |2
-    1  1.4091839800546253e+00  1.7360548678936558e+00 -1.6202615165179715e+00
-    2 -5.8365574626504397e+00 -1.1219252071695536e+00 -1.1485581230473687e+00
-    3  8.7637315082564093e-01  3.3462961780072593e+00 -8.1354040756307189e-01
-    4  1.6600848436445121e+00  1.3250424500391154e+00 -4.9591553993549979e+00
-    5 -9.4927377308725691e-01 -5.8207744490732232e+00  6.4663694433556507e-01
-    6 -4.5177611467364664e-01  4.9415963080206229e+00  1.9433161156269956e+00
-    7 -4.3027400171982393e+00 -4.5613754557341322e+00  1.5699407701143435e+00
-    8  1.5448724473390376e+00  2.4584923079749230e+00 -3.1392452600363878e+00
-    9 -4.6016718693843153e+00 -3.9418857354937766e+00 -4.6668302285853835e+00
-   10  3.7018520600616955e-01 -4.8332896704450473e-01 -3.6854125040532786e+00
-   11  3.8659815227919547e+00 -7.4539979597211152e+00  2.6942416612670450e+00
-   12 -5.6142785099940076e+00 -6.2018561025018917e+00 -6.7409137682125495e+00
-   13  3.3341288429707544e-02  7.0519544225452178e+00 -2.0938812825267012e+00
-   14 -2.3615309773794069e+00  5.8104716217346990e+00  9.3010131683171504e-01
-   15 -2.6654393381699402e+00  7.5481721396936594e+00 -4.8904771244982825e+00
-   16  2.6741244163087328e+00 -5.1059307299887957e-01  7.8828856576674111e+00
-   17  5.6945314250833210e+00  4.7236054837728565e+00 -4.4884300671396336e+00
-   18 -4.9761430158760209e+00  4.0936541714453316e+00  3.2051110415901922e+00
-   19 -1.6198356152349742e+00 -4.2596509866650072e+00 -9.7002992061957471e-01
-   20 -5.1699166766819040e+00  5.8976607613037011e+00  5.9849768421212906e+00
-   21  4.2290116365363856e-01 -1.5086464242159887e+00 -7.5078846485188153e+00
-   22 -8.4609751614699586e+00  5.8493355421305973e+00 -5.7089940793026637e+00
-   23  3.4912598028285822e+00  5.3853907974679593e+00  1.6584479527211395e+00
-   24  1.8362372044284656e-01 -4.7948186173622354e-01 -2.0243825542595988e+00
-   25  1.2730663338573691e+00 -1.9548047760834759e+00  4.6007887784914328e+00
-   26 -8.1062754396295733e-01  9.5001973866788880e-01  1.5848621098705411e+00
-   27  2.9207013772019144e+00 -2.0240243823080113e+00  2.7543470586622281e+00
-   28 -1.9402618680197214e+00  7.6549971705972641e-01  9.6946223555320525e+00
-   29 -3.0268260302352505e+00  3.3951011598221985e+00 -6.0757634768923703e+00
-   30 -1.9700043289182680e+00  2.6914206295193162e+00 -1.5061070030578796e+00
-   31  2.8594848783134941e+00  6.6367269634963255e-01  9.9964131902303999e-01
-   32 -1.2590521565572954e+00 -1.6706345370948841e+00  1.4597870772587420e+00
-   33  5.2588945057830436e+00 -6.0464310077477723e+00  6.8597153738814773e+00
-   34  2.8448145000609104e+00  5.6236407582631842e-01 -4.0638613838727838e-01
-   35  2.7571144480951317e+00 -5.8841374694732007e+00  2.6747482982066044e+00
-   36 -1.9192646875023509e-01 -2.6023930451114428e+00 -1.5640119155534091e-01
-   37 -5.4277214420897915e+00  3.1852614984002408e+00 -2.4472993211497069e+00
-   38 -4.8829690006288995e-01 -2.0914391804220553e+00  1.0262204003397455e+00
-   39  2.9502456290286450e-01  1.3059788537887589e+00  1.7852903388433070e+00
-   40  6.5687025583215677e+00 -3.2783217210449340e+00 -2.4974953961406459e+00
-   41 -7.4527219588534566e-01 -3.7773273742840128e+00 -3.6783380789496833e-01
-   42 -6.1270209507454068e+00 -1.5901032532179344e+00 -1.1669470951126529e-01
-   43 -7.0828155566329834e-02 -9.2972356408781369e+00  5.2769209282642726e-01
-   44  5.4887681221692448e+00 -3.9815332474492124e+00  1.7266076926660758e+00
-   45 -1.9921597783097496e+00  1.3642870044413555e+00 -4.6177186619298967e+00
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+  464  2.6753525054677629e+00 -5.0623527488421971e-01  7.8939421082828227e+00
+  465  5.6999696634921175e+00  4.7279269674034632e+00 -4.4920700577051491e+00
+  466 -4.9787999902374853e+00  4.0981651408695390e+00  3.2088541364653929e+00
+  467 -1.6213391901712317e+00 -4.2635561713516923e+00 -9.7236351460325832e-01
+  468 -5.1758925760643590e+00  5.9036888087723547e+00  5.9897804863834283e+00
+  469  4.2475360018695851e-01 -1.5120403153751887e+00 -7.5118946585360202e+00
+  470 -8.4723991427858198e+00  5.8591586936796345e+00 -5.7220550448276848e+00
+  471  3.4936529015452535e+00  5.3887932178421414e+00  1.6618586990386996e+00
+  472  1.8397684085290258e-01 -4.7956123656857802e-01 -2.0248730631499252e+00
+  473  1.2740119839669375e+00 -1.9562152526426058e+00  4.6010648854406782e+00
+  474 -8.1088651153479008e-01  9.4981098330248936e-01  1.5857688839887156e+00
+  475  2.9237941762953636e+00 -2.0287483220569400e+00  2.7576412015032501e+00
+  476 -1.9423484320866595e+00  7.6700165963402811e-01  9.7032907448380463e+00
+  477 -3.0301266998673562e+00  3.3988629573493827e+00 -6.0790525480057811e+00
+  478 -1.9710732697574942e+00  2.6918587726715151e+00 -1.5068617145526599e+00
+  479  2.8596379254928510e+00  6.6388605559366176e-01  1.0001582081953388e+00
+  480 -1.2599066151316027e+00 -1.6716649508562909e+00  1.4607750060249132e+00
+  481  5.2650618358415304e+00 -6.0531728072803013e+00  6.8677797616116942e+00
+  482  2.8452772301515323e+00  5.6278916247940747e-01 -4.0654825176944437e-01
+  483  2.7601000342468427e+00 -5.8880962871766620e+00  2.6779862817975988e+00
+  484 -1.9151887508489973e-01 -2.6038253331119732e+00 -1.5631763792027364e-01
+  485 -5.4308678357699458e+00  3.1890361709539921e+00 -2.4512813444078692e+00
+  486 -4.8831911953853724e-01 -2.0911382434426127e+00  1.0263989663650404e+00
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+  491 -7.1437588001410285e-02 -9.3031888107186607e+00  5.2754511162508533e-01
+  492  5.4932170480545075e+00 -3.9860368619527939e+00  1.7314892119390288e+00
+  493 -1.9946430535013788e+00  1.3671229931632261e+00 -4.6232127582615652e+00
+  494 -6.8496202690009644e-01 -2.7270551316211180e+00  7.9433814991521929e+00
+  495  3.2988872027001812e+00  2.5435438106820385e+00  6.4538031712204118e+00
+  496  2.9832582841622437e+00  1.1528571177956686e+00 -1.1771929693340504e+00
+  497 -6.0727927862320561e+00 -5.9562388562177819e+00 -6.5628478152085421e+00
+  498 -4.0304268005425445e+00  2.1299026394283875e+00  2.7736841705602195e+00
+  499 -2.3362097823934316e+00  3.2446508481241807e+00  6.0973333873914815e+00
+  500  6.6121228820667195e+00 -4.7286493145040280e+00  7.0211430066608118e+00
+  501  3.4705860716773675e+00  4.1400084168420586e+00  2.5096243926437238e+00
+  502  4.2357967515730505e-01  9.2785557547276187e-01  2.5722948535959261e-01
+  503  6.9092597174729276e-01 -4.3884673023252168e+00 -4.6957721500748875e+00
+  504 -1.6865429201680671e+00  3.5369692022564592e+00 -1.8052965931311771e+00
+  505  4.3961939657668192e-01 -2.8887423850093774e+00 -5.7296796525051119e-01
+  506  3.7570134025583219e+00  5.5027352242580696e-01  1.0958464933342265e+00
+  507  4.8450622687032290e+00  8.7301037576129070e-01 -2.9627442358410261e+00
+  508 -3.0352399103261072e+00 -5.5756624285612277e+00 -3.9845128251408530e+00
+  509 -1.4986666784757479e+00  3.0715079180009810e+00 -1.9202063976752817e+00
+  510 -3.4612601703739792e+00  5.2654166486564211e+00 -2.8054760695983689e+00
+  511  9.0463322673909019e+00 -1.4402000114088067e+00 -3.3926224071546316e+00
+  512  5.8257019271111394e+00  5.7499622015090530e+00  6.1760642521047702e+00
 ...
diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml
index 77388eb6d6..a409cc6a18 100644
--- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml
+++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 8 Apr 2021
+lammps_version: 4 May 2022
 tags: slow, unstable
-date_generated: Wed May  5 11:50:24 2021
+date_generated: Fri May 27 17:36:37 2022
 epsilon: 2e-11
 prerequisites: ! |
   pair bop
@@ -535,521 +535,521 @@ init_forces: ! |2
   510 -2.2749371215520973e+00  3.3600739184147281e+00 -2.2482793489540440e+00
   511  5.5276560306465985e+00 -1.7222471161905775e+00 -2.0146673282516816e+00
   512  4.5674510924053244e+00  4.8005511894034880e+00  3.9347170870249073e+00
-run_vdwl: -1148.282038612608
+run_vdwl: -1148.085978939542
 run_coul: 0
 run_stress: ! |2-
-   4.0607716458773768e+02  4.1990275279117287e+02  4.3189008174024184e+02 -1.5062607937984635e+02  2.6526098686927287e+02  9.4584979764475761e+01
+   4.0653370543801509e+02  4.2033870846285419e+02  4.3236415621179896e+02 -1.5065757455794261e+02  2.6546325857473971e+02  9.4558303537896379e+01
 run_forces: ! |2
-    1  2.2069706541796388e-01  6.8504065097219424e-01 -4.7003026743895970e-01
-    2 -4.0115936231307527e+00 -2.1218205387046813e+00 -9.9827955102434096e-01
-    3  2.9684129910662155e-01  3.7262517916028939e+00 -1.0816521062552547e+00
-    4  8.1382993930066636e-02 -3.5573677522989434e-02 -3.5151985944756716e+00
-    5 -6.2695071956387849e-01 -2.7259542642215560e+00  9.9501440284676745e-01
-    6 -2.9721298245652095e-01  3.9092099179600144e+00  1.7771226768578408e+00
-    7 -2.1393366306894119e+00 -2.8262788823503495e+00  2.4444601376032611e+00
-    8  1.2252752627543042e+00  1.8934056804257413e+00 -3.0563193598572838e+00
-    9 -3.4352637419435315e+00 -3.0718102718512688e+00 -2.8741859913748353e+00
-   10  3.2090680356600215e-01 -2.0401852703167229e+00 -2.4805669123527418e+00
-   11  2.3972135113483128e+00 -5.4019275833386891e+00  2.9765689120499652e+00
-   12 -4.3059430208316893e+00 -5.2598510825764047e+00 -5.2457319921326535e+00
-   13 -2.0232603864831392e-01  4.6375969951188543e+00 -1.5156362503136191e+00
-   14 -1.8428907820177531e+00  4.1515760568266957e+00  7.9422558196288362e-01
-   15 -3.3872595206479295e-01  4.9031092798381115e+00 -2.6117752561706911e+00
-   16  2.1162867716623701e+00 -4.0907630320480304e-01  4.5499311914742053e+00
-   17  4.4932801950135799e+00  3.4906677225423097e+00 -2.2635575912914447e+00
-   18 -3.5499768941512801e+00  1.1000156547358544e+00  2.2836994301124411e+00
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-   21 -1.6602702919265779e+00 -5.0302444299485305e-01 -4.3331670906647055e+00
-   22 -5.1739012326876637e+00  3.7621044694833210e+00 -3.8694108983864686e+00
-   23  2.5800462945673135e+00  3.9113827058424171e+00  1.0058282701256815e+00
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+  510 -2.2677591075288315e+00  3.3580212813415331e+00 -2.2471871608771616e+00
+  511  5.5289268843360286e+00 -1.7453255640697798e+00 -2.0435451118904946e+00
+  512  4.5908794739249092e+00  4.8343851592710569e+00  3.9665064357693121e+00
 ...

From 886ad8359eae51a18ee4f3f5f3c3c6b730c0eb8f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 May 2022 20:05:33 -0400
Subject: [PATCH 232/585] use venv instead of virtualenv

---
 python/install.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/python/install.py b/python/install.py
index a71a601c42..03b3366ba6 100644
--- a/python/install.py
+++ b/python/install.py
@@ -62,10 +62,10 @@ shutil.copy(args.lib,'lammps')
 # create a virtual environment for building the wheel
 shutil.rmtree('buildwheel',True)
 try:
-  txt = subprocess.check_output([sys.executable, '-m', 'virtualenv', 'buildwheel', '-p', sys.executable], stderr=subprocess.STDOUT, shell=False)
+  txt = subprocess.check_output([sys.executable, '-m', 'venv', 'buildwheel'], stderr=subprocess.STDOUT, shell=False)
   print(txt.decode('UTF-8'))
 except subprocess.CalledProcessError as err:
-  sys.exit("Failed to create a virtualenv: {0}".format(err.output.decode('UTF-8')))
+  sys.exit("Failed to create a virtual environment: {0}".format(err.output.decode('UTF-8')))
 
 # now run the commands to build the wheel. those must be in a separate script
 # and run in subprocess, since this will use the virtual environment and

From 5f811f852f12f7332ddc4db8e2177a2c5bd10a9a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 May 2022 04:19:47 -0400
Subject: [PATCH 233/585] stop with detailed parser error message with
 incorrect potential tables

---
 src/MOLECULE/angle_table.cpp    | 14 ++++----------
 src/MOLECULE/bond_table.cpp     | 20 +++++---------------
 src/MOLECULE/dihedral_table.cpp |  9 +++++----
 src/pair_table.cpp              | 18 ++++--------------
 4 files changed, 18 insertions(+), 43 deletions(-)

diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index eeb30c4d64..c3959dc898 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -402,26 +402,20 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword)
 
   // read a,e,f table values from file
 
-  int cerror = 0;
   reader.skip_line();
   for (int i = 0; i < tb->ninput; i++) {
-    line = reader.next_line(4);
+    line = reader.next_line();
     try {
       ValueTokenizer values(line);
       values.next_int();
       tb->afile[i] = values.next_double();
       tb->efile[i] = values.next_double();
       tb->ffile[i] = values.next_double();
-    } catch (TokenizerException &) {
-      ++cerror;
+    } catch (TokenizerException &e) {
+      error->one(FLERR, "Error parsing angle table '{}' line {} of {}. {}\nLine was: {}", keyword,
+                 i + 1, tb->ninput, e.what(), line);
     }
   }
-
-  // warn if data was read incompletely, e.g. columns were missing
-
-  if (cerror)
-    error->warning(FLERR, "{} of {} lines in table incomplete or could not be parsed", cerror,
-                   tb->ninput);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index e1eac7c4c2..7af08a4a08 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -325,20 +325,20 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
 
   // read r,e,f table values from file
 
-  int cerror = 0;
   int r0idx = -1;
 
   reader.skip_line();
   for (int i = 0; i < tb->ninput; i++) {
-    line = reader.next_line(4);
+    line = reader.next_line();
     try {
       ValueTokenizer values(line);
       values.next_int();
       tb->rfile[i] = values.next_double();
       tb->efile[i] = values.next_double();
       tb->ffile[i] = values.next_double();
-    } catch (TokenizerException &) {
-      ++cerror;
+    } catch (TokenizerException &e) {
+      error->one(FLERR, "Error parsing bond table '{}' line {} of {}. {}\nLine was: {}", keyword,
+                 i + 1, tb->ninput, e.what(), line);
     }
 
     if (tb->efile[i] < emin) {
@@ -373,21 +373,11 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
     if (f > fleft && f > fright) ferror++;
   }
 
-  if (ferror) {
+  if (ferror)
     error->warning(FLERR,
                    "{} of {} force values in table are inconsistent with -dE/dr.\n"
                    "WARNING:  Should only be flagged at inflection points",
                    ferror, tb->ninput);
-  }
-
-  // warn if data was read incompletely, e.g. columns were missing
-
-  if (cerror) {
-    error->warning(FLERR,
-                   "{} of {} lines in table were incomplete or could not be"
-                   " parsed completely",
-                   cerror, tb->ninput);
-  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MOLECULE/dihedral_table.cpp b/src/MOLECULE/dihedral_table.cpp
index ea0b30cbd5..1a9bc923a7 100644
--- a/src/MOLECULE/dihedral_table.cpp
+++ b/src/MOLECULE/dihedral_table.cpp
@@ -1020,23 +1020,24 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword)
   // read a,e,f table values from file
 
   for (int i = 0; i < tb->ninput; i++) {
+    line = reader.next_line();
     try {
+      ValueTokenizer values(line);
       if (tb->f_unspecified) {
-        ValueTokenizer values = reader.next_values(3);
         values.next_int();
         tb->phifile[i] = values.next_double();
         tb->efile[i] = values.next_double();
       } else {
-        ValueTokenizer values = reader.next_values(4);
         values.next_int();
         tb->phifile[i] = values.next_double();
         tb->efile[i] = values.next_double();
         tb->ffile[i] = values.next_double();
       }
     } catch (TokenizerException &e) {
-      error->one(FLERR, e.what());
+      error->one(FLERR, "Error parsing dihedral table '{}' line {} of {}. {}\nLine was: {}",
+                 keyword, i + 1, tb->ninput, e.what(), line);
     }
-  } //for (int i = 0; (i < tb->ninput) && fp; i++) {
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair_table.cpp b/src/pair_table.cpp
index aefe9c4c4f..11bd986822 100644
--- a/src/pair_table.cpp
+++ b/src/pair_table.cpp
@@ -395,20 +395,18 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
   union_int_float_t rsq_lookup;
 
   int rerror = 0;
-  int cerror = 0;
-
   reader.skip_line();
   for (int i = 0; i < tb->ninput; i++) {
-    line = reader.next_line(4);
-
+    line = reader.next_line();
     try {
       ValueTokenizer values(line);
       values.next_int();
       rfile = values.next_double();
       tb->efile[i] = conversion_factor * values.next_double();
       tb->ffile[i] = conversion_factor * values.next_double();
-    } catch (TokenizerException &) {
-      ++cerror;
+    } catch (TokenizerException &e) {
+      error->one(FLERR, "Error parsing pair table '{}' line {} of {}. {}\nLine was: {}", keyword,
+                 i + 1, tb->ninput, e.what(), line);
     }
 
     rnew = rfile;
@@ -474,14 +472,6 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
                    "{} of {} distance values in table {} with relative error\n"
                    "WARNING:  over {} to re-computed values",
                    rerror, tb->ninput, EPSILONR, keyword);
-
-  // warn if data was read incompletely, e.g. columns were missing
-
-  if (cerror)
-    error->warning(FLERR,
-                   "{} of {} lines in table {} were incomplete\n"
-                   "WARNING:  or could not be parsed completely",
-                   cerror, tb->ninput, keyword);
 }
 
 /* ----------------------------------------------------------------------

From e2dd08a93e7cb738478e447541ae9d1846df8ad6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 May 2022 21:40:33 -0400
Subject: [PATCH 234/585] Better handle file- or path-names with spaces

---
 cmake/Modules/generate_lmpgitversion.cmake | 6 ++++--
 unittest/formats/compressed_dump_test.h    | 2 +-
 unittest/formats/test_dump_atom.cpp        | 2 +-
 unittest/formats/test_dump_custom.cpp      | 2 +-
 4 files changed, 7 insertions(+), 5 deletions(-)

diff --git a/cmake/Modules/generate_lmpgitversion.cmake b/cmake/Modules/generate_lmpgitversion.cmake
index f066269723..32aaf6f2c5 100644
--- a/cmake/Modules/generate_lmpgitversion.cmake
+++ b/cmake/Modules/generate_lmpgitversion.cmake
@@ -31,5 +31,7 @@ set(temp "${temp}const char *LAMMPS_NS::LAMMPS::git_descriptor() { return \"${te
 set(temp "${temp}#endif\n\n")
 
 message(STATUS "Generating lmpgitversion.h...")
-file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${temp}" )
-execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h")
+
+string(REPLACE "\\ " " " LAMMPS_GIT_HEADER "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h")
+file(WRITE "${LAMMPS_GIT_HEADER}.tmp" "${temp}" )
+execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_GIT_HEADER}.tmp" "${LAMMPS_GIT_HEADER}")
diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h
index d9803005e5..b209097264 100644
--- a/unittest/formats/compressed_dump_test.h
+++ b/unittest/formats/compressed_dump_test.h
@@ -102,7 +102,7 @@ public:
         BEGIN_HIDE_OUTPUT();
         std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
         std::string cmdline =
-            fmt::format("{} -d -c {} > {}", COMPRESS_EXECUTABLE, compressed_file, converted_file);
+            fmt::format("\"{}\" -d -c {} > {}", COMPRESS_EXECUTABLE, compressed_file, converted_file);
         system(cmdline.c_str());
         END_HIDE_OUTPUT();
         return converted_file;
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index c9e5223f19..d1b22d7827 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -100,7 +100,7 @@ public:
     std::string convert_binary_to_text(std::string binary_file)
     {
         BEGIN_HIDE_OUTPUT();
-        std::string cmdline = fmt::format("{} {}", BINARY2TXT_EXECUTABLE, binary_file);
+        std::string cmdline = fmt::format("\"{}\" {}", BINARY2TXT_EXECUTABLE, binary_file);
         system(cmdline.c_str());
         END_HIDE_OUTPUT();
         return fmt::format("{}.txt", binary_file);
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index ee297b194e..39cb4ffd27 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -100,7 +100,7 @@ public:
     std::string convert_binary_to_text(std::string binary_file)
     {
         BEGIN_HIDE_OUTPUT();
-        std::string cmdline = fmt::format("{} {}", BINARY2TXT_EXECUTABLE, binary_file);
+        std::string cmdline = fmt::format("\"{}\" {}", BINARY2TXT_EXECUTABLE, binary_file);
         system(cmdline.c_str());
         END_HIDE_OUTPUT();
         return fmt::format("{}.txt", binary_file);

From 3615639bddd7672b32f6aa5b3fe46da9dcacabce Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 May 2022 20:05:18 -0400
Subject: [PATCH 235/585] Check for a working internet connection.

With this check we only do automatic downloads if the check passes
---
 cmake/CMakeLists.txt                  | 66 +++++++++++++++------------
 cmake/Modules/LAMMPSUtils.cmake       | 17 +++++++
 cmake/Modules/Packages/COMPRESS.cmake |  6 ++-
 3 files changed, 59 insertions(+), 30 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index cffc854f0f..34b5f1344e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -138,6 +138,9 @@ if(MSVC)
   add_compile_options(/Zc:__cplusplus)
   add_compile_options(/wd4244)
   add_compile_options(/wd4267)
+  if(LAMMPS_EXCEPTIONS)
+    add_compile_options(/EHsc)
+  endif()
   add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
 endif()
 
@@ -418,18 +421,50 @@ endif()
 # tweak jpeg library names to avoid linker errors with MinGW cross-compilation
 set(JPEG_NAMES libjpeg libjpeg-62)
 find_package(JPEG QUIET)
-if((NOT JPEG_FOUND) AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
+find_package(PNG QUIET)
+find_package(ZLIB QUIET)
+
+check_for_internet_connection(HAVE_INTERNET)
+
+# if we have a working internet connection. download and build missing libs
+if(HAVE_INTERNET AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
+  include(ExternalCMakeProject)
+  if(NOT JPEG_FOUND)
     set(LIBJPEG_URL https://sourceforge.net/projects/libjpeg-turbo/files/2.1.3/libjpeg-turbo-2.1.3.tar.gz)
     set(LIBJPEG_MD5 85244dedeaf06f636a9e7ddea6d236d8)
     mark_as_advanced(LIBJPEG_URL)
     mark_as_advanced(LIBJPEG_MD5)
-    include(ExternalCMakeProject)
     ExternalCmakeProject(libjpeg ${LIBJPEG_URL} ${LIBJPEG_MD5} libjpeg-turbo . CMakeLists.jpeg)
     add_library(JPEG::JPEG ALIAS jpeg-static)
     target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-src")
     target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-build")
     set(JPEG_FOUND TRUE)
+  endif()
+  if(NOT ZLIB_FOUND)
+    set(LIBZ_URL http://prdownloads.sourceforge.net/libpng/zlib-1.2.11.tar.gz)
+    set(LIBZ_MD5 1c9f62f0778697a09d36121ead88e08e)
+    mark_as_advanced(LIBZ_URL)
+    mark_as_advanced(LIBZ_MD5)
+    ExternalCmakeProject(libz ${LIBZ_URL} ${LIBZ_MD5} zlib . CMakeLists.zlib)
+    add_library(ZLIB::ZLIB ALIAS zlibstatic)
+    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-src")
+    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-build")
+    set(ZLIB_FOUND TRUE)
+    set(ZLIB_INCLUDE_DIR "${CMAKE_BINARY_DIR}/_deps/libz-src;${CMAKE_BINARY_DIR}/_deps/libz-build")
+  endif()
+  if(NOT PNG_FOUND)
+    set(LIBPNG_URL http://prdownloads.sourceforge.net/libpng/libpng-1.6.37.tar.gz)
+    set(LIBPNG_MD5 6c7519f6c75939efa0ed3053197abd54)
+    mark_as_advanced(LIBPNG_URL)
+    mark_as_advanced(LIBPNG_MD5)
+    ExternalCmakeProject(libpng ${LIBPNG_URL} ${LIBPNG_MD5} libpng . CMakeLists.png)
+    add_library(PNG::PNG ALIAS png_static)
+    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-src")
+    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-build")
+    set(PNG_FOUND TRUE)
+  endif()
 endif()
+
 option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND})
 if(WITH_JPEG)
   if(NOT JPEG_FOUND)
@@ -444,33 +479,6 @@ if(WITH_JPEG)
   endif()
 endif()
 
-find_package(PNG QUIET)
-find_package(ZLIB QUIET)
-if((NOT ZLIB_FOUND) AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
-  set(LIBZ_URL http://prdownloads.sourceforge.net/libpng/zlib-1.2.11.tar.gz)
-  set(LIBZ_MD5 1c9f62f0778697a09d36121ead88e08e)
-  mark_as_advanced(LIBZ_URL)
-  mark_as_advanced(LIBZ_MD5)
-  include(ExternalCMakeProject)
-  ExternalCmakeProject(libz ${LIBZ_URL} ${LIBZ_MD5} zlib . CMakeLists.zlib)
-  add_library(ZLIB::ZLIB ALIAS zlibstatic)
-  target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-src")
-  target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-build")
-  set(ZLIB_FOUND TRUE)
-  set(ZLIB_INCLUDE_DIR "${CMAKE_BINARY_DIR}/_deps/libz-src;${CMAKE_BINARY_DIR}/_deps/libz-build")
-endif()
-if((NOT PNG_FOUND) AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
-  set(LIBPNG_URL http://prdownloads.sourceforge.net/libpng/libpng-1.6.37.tar.gz)
-  set(LIBPNG_MD5 6c7519f6c75939efa0ed3053197abd54)
-  mark_as_advanced(LIBPNG_URL)
-  mark_as_advanced(LIBPNG_MD5)
-  include(ExternalCMakeProject)
-  ExternalCmakeProject(libpng ${LIBPNG_URL} ${LIBPNG_MD5} libpng . CMakeLists.png)
-  add_library(PNG::PNG ALIAS png_static)
-  target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-src")
-  target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-build")
-  set(PNG_FOUND TRUE)
-endif()
 if(PNG_FOUND AND ZLIB_FOUND)
   option(WITH_PNG "Enable PNG support" ON)
 else()
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 943c3d851e..a6df81fa42 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -105,6 +105,23 @@ function(FetchPotentials pkgfolder potfolder)
   endif()
 endfunction(FetchPotentials)
 
+# Check and record if we have a working internet connection
+function(check_for_internet_connection variable)
+  message("Checking internet connection... ")
+  if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (NOT CMAKE_CROSSCOMPILING))
+    execute_process(COMMAND ping www.google.com -n 2
+      OUTPUT_QUIET ERROR_QUIET RESULT_VARIABLE PING_STATUS)
+  else()
+    execute_process(COMMAND ping www.google.com -c 2
+      OUTPUT_QUIET ERROR_QUIET RESULT_VARIABLE PING_STATUS)
+  endif()
+  if(PING_STATUS EQUAL 0)
+    set(${variable} TRUE PARENT_SCOPE)
+  else()
+    set(${variable} FALSE PARENT_SCOPE)
+  endif()
+endfunction(check_for_internet_connection)
+
 # set CMAKE_LINUX_DISTRO and CMAKE_DISTRO_VERSION on Linux
 if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND (EXISTS /etc/os-release))
   file(STRINGS /etc/os-release distro REGEX "^NAME=")
diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake
index d9e2ccf7ad..363ee5b79a 100644
--- a/cmake/Modules/Packages/COMPRESS.cmake
+++ b/cmake/Modules/Packages/COMPRESS.cmake
@@ -1,5 +1,9 @@
 if(NOT ZLIB_FOUND)
-  find_package(ZLIB REQUIRED)
+  find_package(ZLIB)
+  if(NOT ZLIB_FOUND)
+    message(WARNING "zlib library not found skipping COMPRESS package")
+    return()
+  endif()
 endif()
 target_link_libraries(lammps PRIVATE ZLIB::ZLIB)
 

From d0edd7129c801a683da11fb130e8488f58ceae56 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 May 2022 04:54:01 -0400
Subject: [PATCH 236/585] update workflows

---
 .github/workflows/codeql-analysis.yml |  2 ++
 .github/workflows/compile-msvc.yml    |  6 ++--
 .github/workflows/unittest-gcc.yml    | 50 +++++++++++++++++++++++++++
 .github/workflows/unittest-macos.yml  |  2 ++
 4 files changed, 58 insertions(+), 2 deletions(-)
 create mode 100644 .github/workflows/unittest-gcc.yml

diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml
index f9503e0e1f..7ea31fcf14 100644
--- a/.github/workflows/codeql-analysis.yml
+++ b/.github/workflows/codeql-analysis.yml
@@ -5,6 +5,8 @@ on:
   push:
     branches: [develop]
 
+  workflow_dispatch:
+
 jobs:
   analyze:
     name: Analyze
diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml
index b31c262e32..405bb46ae6 100644
--- a/.github/workflows/compile-msvc.yml
+++ b/.github/workflows/compile-msvc.yml
@@ -3,12 +3,14 @@ name: "Native Windows Compilation and Unit Tests"
 
 on:
   push:
-    branches: [develop]
+    branches: [collected-small-changes]
+
+  workflow_dispatch:
 
 jobs:
   build:
     name: Windows Compilation Test
-    if: ${{ github.repository == 'lammps/lammps' }}
+    if: ${{ github.repository == 'akohlmey/lammps' }}
     runs-on: windows-latest
 
     steps:
diff --git a/.github/workflows/unittest-gcc.yml b/.github/workflows/unittest-gcc.yml
new file mode 100644
index 0000000000..a8dcdff07d
--- /dev/null
+++ b/.github/workflows/unittest-gcc.yml
@@ -0,0 +1,50 @@
+# GitHub action to build LAMMPS on Windows with GCC and Ninja
+name: "Native Windows Compilation /w GCC and Unit Tests using Ninja"
+
+on:
+  push:
+    branches: [collected-small-changes]
+
+jobs:
+  build:
+    name: Windows Compilation Test
+    if: ${{ github.repository == 'akohlmey/lammps' }}
+    runs-on: windows-latest
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+      with:
+        fetch-depth: 2
+
+    - name: Select Python version
+      uses: actions/setup-python@v2
+      with:
+        python-version: '3.10'
+
+    - name: Building LAMMPS via CMake
+      shell: bash
+      run: |
+        choco install ninja
+        python3 -m pip install numpy
+        python3 -m pip install pyyaml
+        cmake -C cmake/presets/windows.cmake \
+              -D PKG_PYTHON=on \
+              -S cmake -B build \
+              -D BUILD_SHARED_LIBS=on \
+              -D LAMMPS_EXCEPTIONS=on \
+              -D ENABLE_TESTING=on \
+              -D CMAKE_BUILD_TYPE=Release \
+              -G Ninja
+        cmake --build build
+
+    - name: Run LAMMPS executable
+      shell: bash
+      run: |
+        ./build/lmp.exe -h
+        ./build/lmp.exe -in bench/in.lj
+
+    - name: Run Unit Tests
+      working-directory: build
+      shell: bash
+      run: ctest -V
diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index a222380f60..2d903af646 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -5,6 +5,8 @@ on:
   push:
     branches: [develop]
 
+  workflow_dispatch:
+
 jobs:
   build:
     name: MacOS Unit Test

From 14a9d34838c76cc0f437bc20d0bfacda7cee938c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 May 2022 05:57:06 -0400
Subject: [PATCH 237/585] fix compilation issues

---
 src/AMOEBA/amoeba_file.cpp      |   2 +-
 src/AMOEBA/amoeba_multipole.cpp |   8 +--
 src/AMOEBA/atom_vec_amoeba.cpp  | 102 ++++++++++++++------------------
 3 files changed, 50 insertions(+), 62 deletions(-)

diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index f3266b35d9..70f2196d7c 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -610,7 +610,7 @@ int PairAmoeba::read_section_line(FILE *fp, char *line,
 
   char *ptr,*copy,*copy_next;
   char **words,**words_next;
-  int nwords_next;
+  int nwords, nwords_next;
 
   copy = copy_next = NULL;
   words = words_next = NULL;
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 58264bb6db..9532f3d7fd 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -61,13 +61,13 @@ void PairAmoeba::multipole()
 
   // owned atoms
 
-  int nlocal = atom->nlocal;
+  const int nlocal = atom->nlocal;
 
   // zero repulsion torque on owned + ghost atoms
 
-  int nall = nlocal + atom->nghost;
+  const int nall = nlocal + atom->nghost;
 
-  for (i = 0; i < nall; i++) {
+  for (int i = 0; i < nall; i++) {
     tq[i][0] = 0.0;
     tq[i][1] = 0.0;
     tq[i][2] = 0.0;
@@ -90,7 +90,7 @@ void PairAmoeba::multipole()
   term = 2.0 * aewald * aewald;
   fterm = -felec * aewald / MY_PIS;
 
-  for (i = 0; i < nlocal; i++) {
+  for (int i = 0; i < nlocal; i++) {
     ci = rpole[i][0];
     dix = rpole[i][1];
     diy = rpole[i][2];
diff --git a/src/AMOEBA/atom_vec_amoeba.cpp b/src/AMOEBA/atom_vec_amoeba.cpp
index 6c782a382b..b84ca7ab1e 100644
--- a/src/AMOEBA/atom_vec_amoeba.cpp
+++ b/src/AMOEBA/atom_vec_amoeba.cpp
@@ -32,47 +32,33 @@ AtomVecAmoeba::AtomVecAmoeba(LAMMPS *lmp) : AtomVec(lmp)
   // order of fields in a string does not matter
   // except: fields_data_atom & fields_data_vel must match data file
 
-  fields_grow = (char *)
-    "q molecule num_bond bond_type bond_atom "
-    "num_angle angle_type angle_atom1 angle_atom2 angle_atom3 "
-    "num_dihedral dihedral_type dihedral_atom1 dihedral_atom2 "
-    "dihedral_atom3 dihedral_atom4 "
-    "num_improper improper_type improper_atom1 improper_atom2 "
-    "improper_atom3 improper_atom4 "
-    "nspecial special nspecial15 special15";
-  fields_copy = (char *)
-    "q molecule num_bond bond_type bond_atom "
-    "num_angle angle_type angle_atom1 angle_atom2 angle_atom3 "
-    "num_dihedral dihedral_type dihedral_atom1 dihedral_atom2 "
-    "dihedral_atom3 dihedral_atom4 "
-    "num_improper improper_type improper_atom1 improper_atom2 "
-    "improper_atom3 improper_atom4 "
-    "nspecial special nspecial15 special15";
-  fields_comm = (char *) "";
-  fields_comm_vel = (char *) "";
-  fields_reverse = (char *) "";
-  fields_border = (char *) "q molecule";
-  fields_border_vel = (char *) "q molecule";
-  fields_exchange = (char *)
-    "q molecule num_bond bond_type bond_atom "
-    "num_angle angle_type angle_atom1 angle_atom2 angle_atom3 "
-    "num_dihedral dihedral_type dihedral_atom1 dihedral_atom2 "
-    "dihedral_atom3 dihedral_atom4 "
-    "num_improper improper_type improper_atom1 improper_atom2 "
-    "improper_atom3 improper_atom4 "
-    "nspecial special nspecial15 special15";
-  fields_restart = (char *)
-    "q molecule num_bond bond_type bond_atom "
-    "num_angle angle_type angle_atom1 angle_atom2 angle_atom3 "
-    "num_dihedral dihedral_type dihedral_atom1 dihedral_atom2 "
-    "dihedral_atom3 dihedral_atom4 "
-    "num_improper improper_type improper_atom1 improper_atom2 "
-    "improper_atom3 improper_atom4";
-  fields_create = (char *)
-    "q molecule num_bond num_angle num_dihedral num_improper nspecial nspecial15";
-  fields_data_atom = (char *) "id molecule type q x";
-  fields_data_vel = (char *) "id v";
-
+  // clang-format off
+  fields_grow = {"q", "molecule", "num_bond", "bond_type", "bond_atom", "num_angle", "angle_type",
+    "angle_atom1", "angle_atom2", "angle_atom3", "num_dihedral", "dihedral_type", "dihedral_atom1",
+    "dihedral_atom2", "dihedral_atom3", "dihedral_atom4", "num_improper", "improper_type",
+    "improper_atom1", "improper_atom2", "improper_atom3", "improper_atom4", "nspecial", "special",
+    "nspecial15", "special15"};
+  fields_copy = {"q", "molecule", "num_bond", "bond_type", "bond_atom", "num_angle", "angle_type",
+    "angle_atom1", "angle_atom2", "angle_atom3", "num_dihedral", "dihedral_type", "dihedral_atom1",
+    "dihedral_atom2", "dihedral_atom3", "dihedral_atom4", "num_improper", "improper_type",
+    "improper_atom1", "improper_atom2", "improper_atom3", "improper_atom4", "nspecial", "special",
+    "nspecial15", "special15"};
+  fields_border = {"q", "molecule"};
+  fields_border_vel = {"q", "molecule"};
+  fields_exchange = {"q", "molecule", "num_bond", "bond_type", "bond_atom", "num_angle",
+    "angle_type", "angle_atom1", "angle_atom2", "angle_atom3", "num_dihedral", "dihedral_type",
+    "dihedral_atom1", "dihedral_atom2", "dihedral_atom3", "dihedral_atom4", "num_improper",
+    "improper_type", "improper_atom1", "improper_atom2", "improper_atom3", "improper_atom4",
+    "nspecial", "special", "nspecial15", "special15"};
+  fields_restart = {"q", "molecule", "num_bond", "bond_type", "bond_atom", "num_angle",
+    "angle_type", "angle_atom1", "angle_atom2", "angle_atom3", "num_dihedral", "dihedral_type",
+    "dihedral_atom1", "dihedral_atom2", "dihedral_atom3", "dihedral_atom4", "num_improper",
+    "improper_type", "improper_atom1", "improper_atom2", "improper_atom3", "improper_atom4"};
+  fields_create = {"q", "molecule", "num_bond", "num_angle", "num_dihedral", "num_improper",
+    "nspecial", "nspecial15"};
+  fields_data_atom = {"id", "molecule", "type", "q", "x"};
+  fields_data_vel = {"id", "v"};
+  // clang-format on
   setup_fields();
 
   bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0;
@@ -83,10 +69,10 @@ AtomVecAmoeba::AtomVecAmoeba(LAMMPS *lmp) : AtomVec(lmp)
 
 AtomVecAmoeba::~AtomVecAmoeba()
 {
-  delete [] bond_negative;
-  delete [] angle_negative;
-  delete [] dihedral_negative;
-  delete [] improper_negative;
+  delete[] bond_negative;
+  delete[] angle_negative;
+  delete[] dihedral_negative;
+  delete[] improper_negative;
 }
 
 /* ----------------------------------------------------------------------
@@ -117,22 +103,22 @@ void AtomVecAmoeba::pack_restart_pre(int ilocal)
   // insure negative vectors are needed length
 
   if (bond_per_atom < atom->bond_per_atom) {
-    delete [] bond_negative;
+    delete[] bond_negative;
     bond_per_atom = atom->bond_per_atom;
     bond_negative = new int[bond_per_atom];
   }
   if (angle_per_atom < atom->angle_per_atom) {
-    delete [] angle_negative;
+    delete[] angle_negative;
     angle_per_atom = atom->angle_per_atom;
     angle_negative = new int[angle_per_atom];
   }
   if (dihedral_per_atom < atom->dihedral_per_atom) {
-    delete [] dihedral_negative;
+    delete[] dihedral_negative;
     dihedral_per_atom = atom->dihedral_per_atom;
     dihedral_negative = new int[dihedral_per_atom];
   }
   if (improper_per_atom < atom->improper_per_atom) {
-    delete [] improper_negative;
+    delete[] improper_negative;
     improper_per_atom = atom->improper_per_atom;
     improper_negative = new int[improper_per_atom];
   }
@@ -145,7 +131,8 @@ void AtomVecAmoeba::pack_restart_pre(int ilocal)
       bond_negative[m] = 1;
       bond_type[ilocal][m] = -bond_type[ilocal][m];
       any_bond_negative = 1;
-    } else bond_negative[m] = 0;
+    } else
+      bond_negative[m] = 0;
   }
 
   any_angle_negative = 0;
@@ -154,7 +141,8 @@ void AtomVecAmoeba::pack_restart_pre(int ilocal)
       angle_negative[m] = 1;
       angle_type[ilocal][m] = -angle_type[ilocal][m];
       any_angle_negative = 1;
-    } else angle_negative[m] = 0;
+    } else
+      angle_negative[m] = 0;
   }
 
   any_dihedral_negative = 0;
@@ -163,7 +151,8 @@ void AtomVecAmoeba::pack_restart_pre(int ilocal)
       dihedral_negative[m] = 1;
       dihedral_type[ilocal][m] = -dihedral_type[ilocal][m];
       any_dihedral_negative = 1;
-    } else dihedral_negative[m] = 0;
+    } else
+      dihedral_negative[m] = 0;
   }
 
   any_improper_negative = 0;
@@ -172,7 +161,8 @@ void AtomVecAmoeba::pack_restart_pre(int ilocal)
       improper_negative[m] = 1;
       improper_type[ilocal][m] = -improper_type[ilocal][m];
       any_improper_negative = 1;
-    } else improper_negative[m] = 0;
+    } else
+      improper_negative[m] = 0;
   }
 }
 
@@ -196,14 +186,12 @@ void AtomVecAmoeba::pack_restart_post(int ilocal)
 
   if (any_dihedral_negative) {
     for (int m = 0; m < num_dihedral[ilocal]; m++)
-      if (dihedral_negative[m])
-        dihedral_type[ilocal][m] = -dihedral_type[ilocal][m];
+      if (dihedral_negative[m]) dihedral_type[ilocal][m] = -dihedral_type[ilocal][m];
   }
 
   if (any_improper_negative) {
     for (int m = 0; m < num_improper[ilocal]; m++)
-      if (improper_negative[m])
-        improper_type[ilocal][m] = -improper_type[ilocal][m];
+      if (improper_negative[m]) improper_type[ilocal][m] = -improper_type[ilocal][m];
   }
 }
 

From a8eb248b1e3528ff1c026e7182a0943a285c6bb3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 May 2022 06:43:05 -0400
Subject: [PATCH 238/585] reduce compiler warnings. avoid uninitialized data
 access. consolidate labeling

---
 src/AMOEBA/amoeba_charge_transfer.cpp |   2 +-
 src/AMOEBA/amoeba_convolution.cpp     |  99 ++++++++------
 src/AMOEBA/amoeba_dispersion.cpp      |   8 +-
 src/AMOEBA/amoeba_file.cpp            |  58 ++++----
 src/AMOEBA/amoeba_induce.cpp          |  46 +++----
 src/AMOEBA/amoeba_kspace.cpp          |   4 +-
 src/AMOEBA/amoeba_multipole.cpp       |   4 +-
 src/AMOEBA/amoeba_polar.cpp           |  47 +++----
 src/AMOEBA/amoeba_repulsion.cpp       |  10 +-
 src/AMOEBA/amoeba_utils.cpp           |  19 +--
 src/AMOEBA/angle_amoeba.cpp           |  14 +-
 src/AMOEBA/fix_amoeba_bitorsion.cpp   |  29 ++--
 src/AMOEBA/fix_amoeba_pitorsion.cpp   |  18 +--
 src/AMOEBA/pair_amoeba.cpp            | 182 +++++++++++---------------
 src/AMOEBA/pair_amoeba.h              |  12 +-
 src/AMOEBA/pair_hippo.cpp             |   4 +-
 16 files changed, 244 insertions(+), 312 deletions(-)

diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
index 669ec13194..0c2166d8c8 100644
--- a/src/AMOEBA/amoeba_charge_transfer.cpp
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -29,7 +29,7 @@ enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
 void PairAmoeba::charge_transfer()
 {
   int i,j,ii,jj,itype,jtype,iclass,jclass;
-  double e,de,felec,fgrp;
+  double e,de,felec;
   double rr1,r,r2;
   double r3,r4,r5;
   double xi,yi,zi;
diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp
index eeeaa66053..9c8f728f99 100644
--- a/src/AMOEBA/amoeba_convolution.cpp
+++ b/src/AMOEBA/amoeba_convolution.cpp
@@ -25,15 +25,15 @@ using namespace LAMMPS_NS;
 
 // DEBUG
 
-#define DEBUG 0
-
+#define DEBUG_AMOEBA 0
+#if DEBUG_AMOEBA
 char *labels[7] =
   {(char *) "MPOLE_GRID", (char *) "POLAR_GRID",
    (char *) "POLAR_GRIDC", (char *) "DISP_GRID",
    (char *) "INDUCE_GRID", (char *) "INDUCE_GRIDC"};
 
 enum{GRIDBRICK_OUT,GRIDBRICK_IN,FFT,CFFT1,CFFT2};
-
+#endif
 // END DEBUG
 
 enum{MPOLE_GRID,POLAR_GRID,POLAR_GRIDC,DISP_GRID,INDUCE_GRID,INDUCE_GRIDC};
@@ -321,13 +321,17 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_3d()
 
   // reverse comm for 3d brick grid + ghosts
 
-  if (DEBUG) debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
+#endif
 
   gc->reverse_comm(GridComm::PAIR,amoeba,1,sizeof(FFT_SCALAR),which,
                    gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
-  if (DEBUG) debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
-  if (DEBUG) debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm");
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
+  debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm");
+#endif
 
   // copy owned 3d brick grid values to FFT grid
 
@@ -341,8 +345,10 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_3d()
 
   remap->perform(grid_fft,grid_fft,remap_buf);
 
-  if (DEBUG) debug_scalar(FFT,"PRE Convo / POST Remap");
-  if (DEBUG) debug_file(FFT,"pre.convo.post.remap");
+#if DEBUG_AMOEBA
+  debug_scalar(FFT,"PRE Convo / POST Remap");
+  debug_file(FFT,"pre.convo.post.remap");
+#endif
 
   // copy real values into complex grid
 
@@ -361,9 +367,10 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_3d()
     for (int i = 0; i < 2*nfft_owned; i++) cfft[i] *= scale;
   }
 
-  if (DEBUG) debug_scalar(CFFT1,"PRE Convo / POST FFT");
-  if (DEBUG) debug_file(CFFT1,"pre.convo.post.fft");
-
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT1,"PRE Convo / POST FFT");
+  debug_file(CFFT1,"pre.convo.post.fft");
+#endif
   return cfft;
 }
 
@@ -377,14 +384,17 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_4d()
 
   // reverse comm for 4d brick grid + ghosts
 
-  if (DEBUG) debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
+#endif
 
   gc->reverse_comm(GridComm::PAIR,amoeba,2,sizeof(FFT_SCALAR),which,
                    gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
-  if (DEBUG) debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
-  if (DEBUG) debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm");
-
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
+  debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm");
+#endif
   // copy owned 4d brick grid values to FFT grid
 
   n = 0;
@@ -400,9 +410,10 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_4d()
 
   remap->perform(cfft,cfft,remap_buf);
 
-  if (DEBUG) debug_scalar(FFT,"PRE Convo / POST Remap");
-  if (DEBUG) debug_file(FFT,"pre.convo.post.remap");
-
+#if DEBUG_AMOEBA
+  debug_scalar(FFT,"PRE Convo / POST Remap");
+  debug_file(FFT,"pre.convo.post.remap");
+#endif
   // perform forward FFT
 
   fft1->compute(cfft,cfft,FFT3d::FORWARD);
@@ -412,9 +423,10 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_4d()
     for (int i = 0; i < 2*nfft_owned; i++) cfft[i] *= scale;
   }
 
-  if (DEBUG) debug_scalar(CFFT1,"PRE Convo / POST FFT");
-  if (DEBUG) debug_file(CFFT1,"pre.convo.post.fft");
-
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT1,"PRE Convo / POST FFT");
+  debug_file(CFFT1,"pre.convo.post.fft");
+#endif
   return cfft;
 }
 
@@ -439,15 +451,16 @@ void *AmoebaConvolution::post_convolution_3d()
   int ix,iy,iz,n;
 
   // perform backward FFT
-
-  if (DEBUG) debug_scalar(CFFT1,"POST Convo / PRE FFT");
-  if (DEBUG) debug_file(CFFT1,"post.convo.pre.fft");
-
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT1,"POST Convo / PRE FFT");
+  debug_file(CFFT1,"post.convo.pre.fft");
+#endif
   fft2->compute(cfft,cfft,FFT3d::BACKWARD);
 
-  if (DEBUG) debug_scalar(CFFT2,"POST Convo / POST FFT");
-  if (DEBUG) debug_file(CFFT2,"post.convo.post.fft");
-
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT2,"POST Convo / POST FFT");
+  debug_file(CFFT2,"post.convo.post.fft");
+#endif
   // copy real portion of 1d complex values into 3d real grid
 
   n = 0;
@@ -460,9 +473,10 @@ void *AmoebaConvolution::post_convolution_3d()
 
   // forward comm to populate ghost grid values
 
-  if (DEBUG) debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
-  if (DEBUG) debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
-
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
+  debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
+#endif
   gc->forward_comm(GridComm::PAIR,amoeba,1,sizeof(FFT_SCALAR),which,
                    gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
@@ -479,14 +493,16 @@ void *AmoebaConvolution::post_convolution_4d()
 
   // perform backward FFT
 
-  if (DEBUG) debug_scalar(CFFT1,"POST Convo / PRE FFT");
-  if (DEBUG) debug_file(CFFT1,"post.convo.pre.fft");
-
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT1,"POST Convo / PRE FFT");
+  debug_file(CFFT1,"post.convo.pre.fft");
+#endif
   fft2->compute(cfft,cfft,FFT3d::BACKWARD);
 
-  if (DEBUG) debug_scalar(CFFT2,"POST Convo / POST FFT");
-  if (DEBUG) debug_file(CFFT2,"post.convo.post.fft");
-
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT2,"POST Convo / POST FFT");
+  debug_file(CFFT2,"post.convo.post.fft");
+#endif
   // copy 1d complex values into 4d complex grid
 
   n = 0;
@@ -499,9 +515,10 @@ void *AmoebaConvolution::post_convolution_4d()
 
   // forward comm to populate ghost grid values
 
-  if (DEBUG) debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
-  if (DEBUG) debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
-
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
+  debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
+#endif
   gc->forward_comm(GridComm::PAIR,amoeba,2,sizeof(FFT_SCALAR),which,
                    gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
@@ -570,6 +587,7 @@ void AmoebaConvolution::procs2grid2d(int nprocs, int nx, int ny, int &px, int &p
   }
 }
 
+#if DEBUG_AMOEBA
 /* ----------------------------------------------------------------------
    output a scalar value to screen
    array = which array is being summed over
@@ -820,3 +838,4 @@ void AmoebaConvolution::debug_file(int array, const char *label)
   memory->destroy(buf);
   memory->destroy(buf2);
 }
+#endif
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index f79acdc623..febc475322 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -15,6 +15,7 @@
 
 #include "amoeba_convolution.h"
 #include "atom.h"
+#include "comm.h"
 #include "domain.h"
 #include "neigh_list.h"
 #include "fft3d_wrap.h"
@@ -246,10 +247,6 @@ void PairAmoeba::dispersion_kspace()
   int i,j,k,m,n,ib,jb,kb,itype,iclass;
   int nhalf1,nhalf2,nhalf3;
   int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
-  int i0,iatm,igrd0;
-  int it1,it2,it3;
-  int j0,jgrd0;
-  int k0,kgrd0;
   double e,fi,denom,scale;
   double r1,r2,r3;
   double h1,h2,h3;
@@ -372,7 +369,6 @@ void PairAmoeba::dispersion_kspace()
   // get first derivatives of the reciprocal space energy
 
   int nlpts = (bsorder-1) / 2;
-  int nrpts = bsorder - nlpts - 1;
 
   for (m = 0; m < nlocal; m++) {
     itype = amtype[m];
@@ -414,7 +410,7 @@ void PairAmoeba::dispersion_kspace()
 
   term = csixpr * aewald*aewald*aewald / denom0;
 
-  if (me == 0) {
+  if (comm->me == 0) {
     edisp -= term;
     if (vflag_global) {
       virdisp[0] -= term;
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index 70f2196d7c..cac59d12b8 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -187,8 +187,8 @@ void PairAmoeba::read_prmfile(char *filename)
       else if (section == QTRANSFER) file_charge_transfer(nwords,words);
       else if (section == UNKNOWN) {}
 
-      delete [] copy;
-      delete [] words;
+      delete[] copy;
+      delete[] words;
     }
 
     if (n < 0) break;
@@ -509,8 +509,8 @@ void PairAmoeba::read_keyfile(char *filename)
                       "LAMMPS does not recognize AMOEBA keyfile keyword {}",
                       keyword);
 
-    delete [] copy;
-    delete [] words;
+    delete[] copy;
+    delete[] words;
   }
 
   // close key file
@@ -562,8 +562,8 @@ int PairAmoeba::read_section_name(FILE *fp, char *line)
     if (strspn(line," \t\n\r") == strlen(line)) continue;
     nwords = tokenize(line,words,copy);
     if (nwords <= 2) {
-      delete [] copy;
-      delete [] words;
+      delete[] copy;
+      delete[] words;
       continue;
     }
     break;
@@ -580,8 +580,8 @@ int PairAmoeba::read_section_name(FILE *fp, char *line)
   }
   int n = strlen(line);
 
-  delete [] copy;
-  delete [] words;
+  delete[] copy;
+  delete[] words;
 
   // skip next 2 lines of section header
 
@@ -627,13 +627,13 @@ int PairAmoeba::read_section_line(FILE *fp, char *line,
     if (strspn(line," \t\n\r") == strlen(line)) continue;
     nwords = tokenize(line,words,copy);
     if (strstr(words[0],"####")) {
-      delete [] words;
-      delete [] copy;
+      delete[] words;
+      delete[] copy;
       return 0;
     }
     if (strstr(words[0],"#") || strstr(words[0],"!!") || !isalpha(words[0][0])) {
-      delete [] words;
-      delete [] copy;
+      delete[] words;
+      delete[] copy;
       words = NULL;
       copy = NULL;
       continue;
@@ -642,8 +642,8 @@ int PairAmoeba::read_section_line(FILE *fp, char *line,
       ptr = fgets(next,MAXLINE,fp);
       if (!ptr) {
         nextflag = 0;
-        delete [] words;
-        delete [] copy;
+        delete[] words;
+        delete[] copy;
         return strlen(line);
       }
       nwords_next = tokenize(next,words_next,copy_next);
@@ -651,17 +651,17 @@ int PairAmoeba::read_section_line(FILE *fp, char *line,
       if (words_next[0][0] == '#') break;
       if (isalpha(words_next[0][0])) break;
       strcat(line,next);
-      delete [] words_next;
-      delete [] copy_next;
+      delete[] words_next;
+      delete[] copy_next;
     }
     nextflag = 1;
     break;
   }
 
-  delete [] copy;
-  delete [] words;
-  delete [] copy_next;
-  delete [] words_next;
+  delete[] copy;
+  delete[] words;
+  delete[] copy_next;
+  delete[] words_next;
 
   int n = strlen(line);
   return n;
@@ -708,13 +708,13 @@ int PairAmoeba::count_words(const char *line)
   strcpy(copy,line);
 
   if (strtok(copy," \t\n\r\f") == NULL) {
-    delete [] copy;
+    delete[] copy;
     return 0;
   }
   n = 1;
   while (strtok(NULL," \t\n\r\f")) n++;
 
-  delete [] copy;
+  delete[] copy;
   return n;
 }
 
@@ -722,8 +722,6 @@ int PairAmoeba::count_words(const char *line)
 
 void PairAmoeba::file_ffield(int nwords, char **words)
 {
-  double tmp;
-
   if (strcmp(words[0],"forcefield") == 0) {
     int n = strlen(words[1]) + 1;
     forcefield = new char[n];
@@ -866,8 +864,7 @@ void PairAmoeba::file_ffield(int nwords, char **words)
              strcmp(words[0],"direct-14-scale") == 0) {
     double tmp = utils::numeric(FLERR,words[1],true,lmp);
     if (tmp != 1.0) 
-      error->all(FLERR,"AMOEBA FF file direct-scale 1-2, 1-3, 1-4 values "
-                 "should be 1.0");
+      error->all(FLERR,"AMOEBA FF file direct-scale 1-2, 1-3, 1-4 values should be 1.0");
 
   } else if (strcmp(words[0],"mutual-11-scale") == 0) {
     polar_uscale = utils::numeric(FLERR,words[1],true,lmp);
@@ -876,14 +873,11 @@ void PairAmoeba::file_ffield(int nwords, char **words)
              strcmp(words[0],"mutual-14-scale") == 0) {
     double tmp = utils::numeric(FLERR,words[1],true,lmp);
     if (tmp != 1.0) 
-      error->all(FLERR,"AMOEBA FF file mutual-scale 1-2, 1-3, 1-4 values "
-                 "should be 1.0");
+      error->all(FLERR,"AMOEBA FF file mutual-scale 1-2, 1-3, 1-4 values should be 1.0");
 
   // error if LAMMPS does not recognize keyword
 
-  } else error->all(FLERR,
-                    "LAMMPS does not recognize AMOEBA PRM file setting {}",
-                    words[0]);
+  } else error->all(FLERR, "LAMMPS does not recognize AMOEBA PRM file setting {}", words[0]);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1184,7 +1178,7 @@ void PairAmoeba::file_dippolar(int nwords, char **words)
 {
   int nparams;
   if (amoeba) nparams = 4;
-  if (hippo) nparams = 3;
+  else nparams = 3;
 
   if (nwords < nparams)
     error->all(FLERR,"AMOEBA dipole polarizability line is invalid");
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 4e5ae7e769..c075858a0f 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -12,9 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <mpi.h>
-#include <cmath>
-#include <cstring>
+
 #include "amoeba_convolution.h"
 #include "atom.h"
 #include "domain.h"
@@ -27,6 +25,9 @@
 #include "memory.h"
 #include "error.h"
 
+#include <cmath>
+#include <cstring>
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -48,7 +49,7 @@ enum{GORDON1,GORDON2};
 void PairAmoeba::induce()
 {
   bool done;
-  int i,j,m,ii,itype;
+  int i,j,m,itype;
   int iter,maxiter;
   double polmin;
   double eps,epsold;
@@ -65,8 +66,6 @@ void PairAmoeba::induce()
 
   // owned atoms
 
-  double **x = atom->x;
-  double **f = atom->f;
   int nlocal = atom->nlocal;
 
   // zero out the induced dipoles at each site
@@ -386,8 +385,7 @@ void PairAmoeba::induce()
     // NOTE: could make this an error
 
     if (iter >= maxiter || eps > epsold)
-      if (me == 0)
-        error->warning(FLERR,"AMOEBA induced dipoles did not converge");
+      if (comm->me == 0) error->warning(FLERR,"AMOEBA induced dipoles did not converge");
   }
 
   // update the lists of previous induced dipole values
@@ -530,12 +528,8 @@ void PairAmoeba::ulspred()
 
 void PairAmoeba::ufield0c(double **field, double **fieldp)
 {
-  int i,j,ii;
+  int i,j;
   double term;
-  double ucell[3],ucellp[3];
-
-  int inum;
-  int *ilist;
 
   // zero field,fieldp for owned and ghost atoms
 
@@ -577,7 +571,7 @@ void PairAmoeba::ufield0c(double **field, double **fieldp)
 void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
                           double **zrsd, double **zrsdp)
 {
-  int i,j,k,m,itype,jtype,iclass,jclass,igroup,jgroup;
+  int i,j,itype,jtype,iclass,jclass,igroup,jgroup;
   int ii,jj;
   double xi,yi,zi;
   double xr,yr,zr;
@@ -585,8 +579,6 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
   double pdi,pti;
   double polmin;
   double poli,polik;
-  double corei,corek;
-  double vali,valk;
   double alphai,alphak;
   double damp,expdamp;
   double pgamma;
@@ -598,7 +590,6 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
 
   // owned atoms
 
-  double *pval = atom->dvector[index_pval];
   double **x = atom->x;
   int nlocal = atom->nlocal;
   int nall = nlocal + atom->nghost;
@@ -703,10 +694,8 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
     if (amoeba) {
       pdi = pdamp[itype];
       pti = thole[itype];
-    } else if (hippo) {
-      corei = pcore[iclass];
+    } else {
       alphai = palpha[iclass];
-      vali = pval[i];
     }
 
     // evaluate all sites in induce neigh list, no cutoff
@@ -746,10 +735,8 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
             scale5 *= 1.0 - expdamp*(1.0-damp);
           }
         }
-      } else if (hippo) {
-        corek = pcore[jclass];
+      } else {
         alphak = palpha[jclass];
-        valk = pval[j];
         dampmut(r,alphai,alphak,dmpik);
         scale3 = factor_wscale * dmpik[2];
         scale5 = factor_wscale * dmpik[4];
@@ -778,12 +765,9 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
 
 void PairAmoeba::dfield0c(double **field, double **fieldp)
 {
-  int i,j,ii;
+  int i,j;
   double term;
 
-  int inum;
-  int *ilist;
-
   // zero out field,fieldp for owned and ghost atoms
 
   int nlocal = atom->nlocal;
@@ -1149,7 +1133,7 @@ void PairAmoeba::udirect1(double **field)
 
 void PairAmoeba::udirect2b(double **field, double **fieldp)
 {
-  int i,j,k,m,n,ii,jj,kk,kkk,jextra,ndip,itype,jtype,iclass,jclass,igroup,jgroup;
+  int i,j,m,n,ii,jj,jextra,ndip,itype,jtype,iclass,jclass,igroup,jgroup;
   double xr,yr,zr,r,r2;
   double rr1,rr2,rr3;
   double rr5,rr7;
@@ -1236,7 +1220,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
       pdi = pdamp[itype];
       pti = thole[itype];
       ddi = dirdamp[itype];
-    } else if (hippo) {
+    } else {
       corei = pcore[iclass];
       alphai = palpha[iclass];
       vali = pval[i];
@@ -1269,7 +1253,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
           factor_dscale = factor_uscale = 1.0;
         }
 
-      } else if (hippo) {
+      } else {
         factor_wscale = special_polar_wscale[sbmask15(jextra)];
         if (igroup == jgroup) {
           factor_dscale = factor_pscale = special_polar_piscale[sbmask15(jextra)];
@@ -1415,7 +1399,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
 
       // find the field components for charge penetration damping
 
-      } else if (hippo) {
+      } else {
         corek = pcore[jclass];
         alphak = palpha[jclass];
         valk = pval[j];
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
index 1bd5005f8a..6f76c7ec51 100644
--- a/src/AMOEBA/amoeba_kspace.cpp
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -79,8 +79,8 @@ void PairAmoeba::moduli()
 
   // perform deallocation of local arrays
 
-  delete [] array;
-  delete [] bsarray;
+  delete[] array;
+  delete[] bsarray;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 9532f3d7fd..790a6e6c05 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -228,7 +228,7 @@ void PairAmoeba::multipole_real()
     qiyy = rpole[i][8];
     qiyz = rpole[i][9];
     qizz = rpole[i][12];
-    if (hippo) {
+    if (!amoeba) {
       corei = pcore[iclass];
       alphai = palpha[iclass];
       vali = pval[i];
@@ -363,7 +363,7 @@ void PairAmoeba::multipole_real()
 
       // find damped multipole intermediates and energy value
 
-      if (hippo) {
+      if (!amoeba) {
         corek = pcore[jclass];
         alphak = palpha[jclass];
         valk = pval[j];
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index 75acd402f9..f052e9ebc6 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -12,9 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <cmath>
-#include <cstring>
 #include "amoeba_convolution.h"
+
 #include "atom.h"
 #include "domain.h"
 #include "comm.h"
@@ -23,6 +22,9 @@
 #include "math_const.h"
 #include "memory.h"
 
+#include <cmath>
+#include <cstring>
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -37,17 +39,11 @@ enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
 
 void PairAmoeba::polar()
 {
-  int i,j,ii;
+  int i;
   int ix,iy,iz;
   double felec,term;
   double dix,diy,diz;
   double uix,uiy,uiz;
-  double xd,yd,zd;
-  double xq,yq,zq;
-  double xu,yu,zu;
-  double xup,yup,zup;
-  double xv,yv,zv,vterm;
-  double xufield,yufield,zufield;
   double xix,yix,zix;
   double xiy,yiy,ziy;
   double xiz,yiz,ziz;
@@ -143,16 +139,11 @@ void PairAmoeba::polar()
 
 void PairAmoeba::polar_energy()
 {
-  int i,j,ii,itype;
-  double e,felec,fi,term;
-  double xd,yd,zd;
-  double xu,yu,zu;
-  double dix,diy,diz;
-  double uix,uiy,uiz;
+  int i,j,itype;
+  double e,felec,fi;
 
   // owned atoms
 
-  double **x = atom->x;
   int nlocal = atom->nlocal;
 
   // set the energy unit conversion factor
@@ -184,7 +175,7 @@ void PairAmoeba::polar_real()
   double alsq2,alsq2n;
   double exp2a,ralpha;
   double damp,expdamp;
-  double pdi,pti,ddi;
+  double pdi,pti;
   double pgamma;
   double temp3,temp5,temp7;
   double sc3,sc5,sc7;
@@ -193,7 +184,7 @@ void PairAmoeba::polar_real()
   double usc3,usc5;
   double psr3,psr5,psr7;
   double dsr3,dsr5,dsr7;
-  double usr3,usr5;
+  double usr5;
   double rr3core,rr5core;
   double rr3i,rr5i;
   double rr7i,rr9i;
@@ -222,7 +213,6 @@ void PairAmoeba::polar_real()
   double vali,valk;
   double alphai,alphak;
   double uirm,ukrm;
-  double uirt,ukrt;
   double tuir,tukr;
   double tixx,tiyy,tizz;
   double tixy,tixz,tiyz;
@@ -343,8 +333,7 @@ void PairAmoeba::polar_real()
     if (amoeba) {
       pdi = pdamp[itype];
       pti = thole[itype];
-      ddi = dirdamp[itype];
-    } else if (hippo) {
+    } else {
       corei = pcore[iclass];
       alphai = palpha[iclass];
       vali = pval[i];
@@ -377,7 +366,7 @@ void PairAmoeba::polar_real()
           factor_dscale = factor_uscale = 1.0;
         }
 
-      } else if (hippo) {
+      } else {
         factor_wscale = special_polar_wscale[sbmask15(jextra)];
         if (igroup == jgroup) {
           factor_dscale = factor_pscale = special_polar_piscale[sbmask15(jextra)];
@@ -498,7 +487,6 @@ void PairAmoeba::polar_real()
           dsr3 = bn[1] - dsc3*rr3;
           dsr5 = bn[2] - dsc5*rr5;
           dsr7 = bn[3] - dsc7*rr7;
-          usr3 = bn[1] - usc3*rr3;
           usr5 = bn[2] - usc5*rr5;
           for (k = 0; k < 3; k++) {
             prc3[k] = rc3[k] * factor_pscale;
@@ -514,7 +502,7 @@ void PairAmoeba::polar_real()
 
       // apply charge penetration damping to scale factors
 
-      } else if (hippo) {
+      } else {
         corek = pcore[jclass];
         alphak = palpha[jclass];
         valk = pval[j];
@@ -544,7 +532,7 @@ void PairAmoeba::polar_real()
         tkz3 = psr3*uiz + dsr3*uizp;
         tuir = -psr5*ukr - dsr5*ukrp;
         tukr = -psr5*uir - dsr5*uirp;
-      } else if (hippo) {
+      } else {
         tix3 = 2.0*rr3i*ukx;
         tiy3 = 2.0*rr3i*uky;
         tiz3 = 2.0*rr3i*ukz;
@@ -574,7 +562,7 @@ void PairAmoeba::polar_real()
         tuir = -psr7*ukr - dsr7*ukrp;
         tukr = -psr7*uir - dsr7*uirp;
 
-      } else if (hippo) {
+      } else {
         tix5 = 4.0 * (rr5i*ukx);
         tiy5 = 4.0 * (rr5i*uky);
         tiz5 = 4.0 * (rr5i*ukz);
@@ -728,7 +716,7 @@ void PairAmoeba::polar_real()
 
       // get the field gradient for direct polarization force
 
-      } else if (hippo) {
+      } else {
         term1i = rr3i - rr5i*xr*xr;
         term1core = rr3core - rr5core*xr*xr;
         term2i = 2.0*rr5i*xr ;
@@ -895,7 +883,7 @@ void PairAmoeba::polar_real()
 
       // get the dtau/dr terms used for mutual polarization force
 
-      } else if (poltyp == MUTUAL && hippo) {
+      } else if (poltyp == MUTUAL && !amoeba) {
         term1 = 2.0 * rr5ik;
         term2 = term1*xr;
         term3 = rr5ik - rr7ik*xr*xr;
@@ -979,7 +967,7 @@ void PairAmoeba::polar_real()
 
       // get the dtau/dr terms used for OPT polarization force
 
-      } else if (poltyp == OPT && hippo) {
+      } else if (poltyp == OPT && !amoeba) {
         for (k = 0; k < optorder; k++) {
           uirm = uopt[i][k][0]*xr + uopt[i][k][1]*yr + uopt[i][k][2]*zr;
           for (m = 0; m < optorder-k; m++) {
@@ -1234,7 +1222,6 @@ void PairAmoeba::polar_kspace()
   int nhalf1,nhalf2,nhalf3;
   int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
   int j1,j2,j3;
-  int k1,k2,k3;
   int ix,iy,iz;
   double eterm,felec;
   double r1,r2,r3;
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index 632996c264..1cad7caa44 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -42,10 +42,10 @@ void PairAmoeba::repulsion()
   double r,r2,r3,r4,r5;
   double rr1,rr3,rr5;
   double rr7,rr9,rr11;
-  double ci,dix,diy,diz;
+  double dix,diy,diz;
   double qixx,qixy,qixz;
   double qiyy,qiyz,qizz;
-  double ck,dkx,dky,dkz;
+  double dkx,dky,dkz;
   double qkxx,qkxy,qkxz;
   double qkyy,qkyz,qkzz;
   double dir,dkr,dik,qik;
@@ -128,7 +128,6 @@ void PairAmoeba::repulsion()
     sizi = sizpr[itype];
     dmpi = dmppr[itype];
     vali = elepr[itype];
-    ci = rpole[i][0];
     dix = rpole[i][1];
     diy = rpole[i][2];
     diz = rpole[i][3];
@@ -157,7 +156,6 @@ void PairAmoeba::repulsion()
       sizk = sizpr[jtype];
       dmpk = dmppr[jtype];
       valk = elepr[jtype];
-      ck = rpole[j][0];
       dkx = rpole[j][1];
       dky = rpole[j][2];
       dkz = rpole[j][3];
@@ -480,7 +478,7 @@ void PairAmoeba::damprep(double r, double r2, double rr1, double rr3,
       r8 = r7 * r;
       dmpi27 = dmpi2 * dmpi26;
       d5s = (dmpi25*r6 + dmpi26*r7 + dmpi27*r8/3.0) * expi / 945.0;
-    }
+    } else d5s = 0.0;
 
   // treat the case where alpha damping exponents are unequal
 
@@ -548,7 +546,7 @@ void PairAmoeba::damprep(double r, double r2, double rr1, double rr3,
          (4.0/945.0)*dmpi26*dmpk2*r5/term + (4.0/63.0)*dmpi25*dmpk2*r4/term +
          (4.0/9.0)*dmpi24*dmpk2*r3/term + (16.0/9.0)*dmpi23*dmpk2*r2/term +
          4.0*dmpi22*dmpk2*r/term + 4.0*dmpi2*dmpk2/term) * expi;
-    }
+    } else d5s = 0.0;
   }
 
   // convert partial derivatives into full derivatives
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index b02ef7ca44..767ceac32b 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -287,7 +287,7 @@ void PairAmoeba::kmpole()
 void PairAmoeba::chkpole(int i)
 {
   bool check;
-  int ia,ib,ic,id;
+  int ib,ic,id;
   double xad,yad,zad;
   double xbd,ybd,zbd;
   double xcd,ycd,zcd;
@@ -350,7 +350,6 @@ void PairAmoeba::chkpole(int i)
 
 void PairAmoeba::rotmat(int i)
 {
-  int ii;
   int ix,iy,iz;
   double r,dot;
   double xi,yi,zi;
@@ -664,7 +663,6 @@ void PairAmoeba::add_onefive_neighbors()
       }
 
       if (which) jlist[jj] = j ^ (which << SBBITS15);
-      int newwhich = sbmask15(jlist[jj]);
     }
   }
 }
@@ -690,7 +688,6 @@ void PairAmoeba::find_hydrogen_neighbors()
 
   int nlocal = atom->nlocal;
   int nall = nlocal + atom->nghost;
-  int nmissing = 0;
 
   for (int i = 0; i < nall; i++) {
     if (redID[i] == 0.0) red2local[i] = i;
@@ -711,7 +708,7 @@ void PairAmoeba::find_hydrogen_neighbors()
 
 void PairAmoeba::find_multipole_neighbors()
 {
-  int index,ypos;
+  int index;
   tagint xaxisID,yaxisID,zaxisID;
 
   // grab current pts for xaxis,yaxis,zaxis
@@ -811,13 +808,13 @@ void PairAmoeba::torque2force(int i, double *trq,
   double ursiz,ussiz;
   double vssiz,wssiz;
   double delsiz,dphiddel;
-  double uvcos,uwcos,urcos;
-  double vwcos,vscos,wscos;
+  double uvcos,urcos;
+  double vscos,wscos;
   double upcos,vpcos,wpcos;
   double rwcos,rucos,rvcos;
   double ut1cos,ut2cos;
-  double uvsin,uwsin,ursin;
-  double vwsin,vssin,wssin;
+  double uvsin,ursin;
+  double vssin,wssin;
   double rwsin,rusin,rvsin;
   double ut1sin,ut2sin;
   double dphidu,dphidv,dphidw;
@@ -959,10 +956,6 @@ void PairAmoeba::torque2force(int i, double *trq,
 
   uvcos = u[0]*v[0] + u[1]*v[1] + u[2]*v[2];
   uvsin = sqrt(1.0 - uvcos*uvcos);
-  uwcos = u[0]*w[0] + u[1]*w[1] + u[2]*w[2];
-  uwsin = sqrt(1.0 - uwcos*uwcos);
-  vwcos = v[0]*w[0] + v[1]*w[1] + v[2]*w[2];
-  vwsin = sqrt(1.0 - vwcos*vwcos);
   if (axetyp == ZBISECT) {
     urcos = u[0]*r[0] + u[1]*r[1] + u[2]*r[2];
     ursin = sqrt(1.0 - urcos*urcos);
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 7f9b808766..ca32d37fe3 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -91,12 +91,6 @@ AngleAmoeba::~AngleAmoeba()
 void AngleAmoeba::compute(int eflag, int vflag)
 {
   int i1,i2,i3,n,type,tflag,uflag;
-  double delx1,dely1,delz1,delx2,dely2,delz2;
-  double f1[3],f3[3];
-  double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle;
-  double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
-  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
-  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
 
   int **anglelist = neighbor->anglelist;
   int **nspecial = atom->nspecial;
@@ -143,9 +137,8 @@ void AngleAmoeba::tinker_angle(int i1, int i2, int i3, int type, int eflag)
   double delx1,dely1,delz1,delx2,dely2,delz2;
   double eangle,f1[3],f3[3];
   double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle;
-  double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
-  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
-  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
+  double rsq1,rsq2,r1,r2,c,s,a;
+  double a11,a12,a22;
 
   double **x = atom->x;
   double **f = atom->f;
@@ -248,8 +241,7 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
   double rap2,rcp2;
   double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6;
   double xm,ym,zm,rm,dot;
-  double cosine,angle;
-  double eangle,deddt;
+  double cosine,eangle,deddt;
   double dedxip,dedyip,dedzip,dpdxia,dpdyia,dpdzia,dpdxic,dpdyic,dpdzic;
   double delta,delta2,ptrt2,term,terma,termc;
   double f1[3],f2[3],f3[3],f4[3];
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 17d35a8ffb..53f36353f0 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -61,10 +61,9 @@ static constexpr double WT[16][16] = {
 /* ---------------------------------------------------------------------- */
 
 FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  bitorsion_list(nullptr), num_bitorsion(nullptr), bitorsion_type(nullptr),
-  bitorsion_atom1(nullptr), bitorsion_atom2(nullptr), bitorsion_atom3(nullptr),
-  bitorsion_atom4(nullptr), bitorsion_atom5(nullptr)
+  Fix(lmp, narg, arg), num_bitorsion(nullptr), bitorsion_type(nullptr), bitorsion_atom1(nullptr),
+  bitorsion_atom2(nullptr), bitorsion_atom3(nullptr), bitorsion_atom4(nullptr),
+  bitorsion_atom5(nullptr), bitorsion_list(nullptr)
 {
   if (narg != 4) error->all(FLERR,"Illegal fix amoeba/bitorsion command");
 
@@ -145,8 +144,8 @@ FixAmoebaBiTorsion::~FixAmoebaBiTorsion()
 
   // BiTorsion grid data
 
-  delete [] nxgrid;
-  delete [] nygrid;
+  delete[] nxgrid;
+  delete[] nygrid;
   for (int itype = 1; itype <= nbitypes; itype++) {
     memory->destroy(ttx[itype]);
     memory->destroy(tty[itype]);
@@ -155,12 +154,12 @@ FixAmoebaBiTorsion::~FixAmoebaBiTorsion()
     memory->destroy(tby[itype]);
     memory->destroy(tbxy[itype]);
   }
-  delete [] ttx;
-  delete [] tty;
-  delete [] tbf;
-  delete [] tbx;
-  delete [] tby;
-  delete [] tbxy;
+  delete[] ttx;
+  delete[] tty;
+  delete[] tbf;
+  delete[] tbx;
+  delete[] tby;
+  delete[] tbxy;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -326,7 +325,7 @@ void FixAmoebaBiTorsion::post_force(int vflag)
   int nx,ny,nlo,nhi,nt;
   int xlo,ylo;
   int pos1,pos2;
-  double e,fgrp,sign,dot;
+  double e,sign,dot;
   double angle1,angle2;
   double value1,value2;
   double cosine1,cosine2;
@@ -808,7 +807,7 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
 
 void FixAmoebaBiTorsion::create_splines()
 {
-  int i,j,nx,ny;
+  int nx,ny;
 
   // allocate work vectors for cspline() and nspline() methods
   // all are 0-indexed here and in Tinker
@@ -1149,7 +1148,7 @@ void FixAmoebaBiTorsion::cytsyp(int n, double *dm, double *du,
     if (dm[i] < 0.0) {
       iflag = -1;
       return;
-    } else if (abs(dm[i])*d <= eps) {
+    } else if (fabs(dm[i])*d <= eps) {
       iflag = 0;
       return;
     }
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index 68a3d02ea2..967972fad7 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -39,10 +39,9 @@ using namespace MathConst;
 /* ---------------------------------------------------------------------- */
 
 FixAmoebaPiTorsion::FixAmoebaPiTorsion(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  pitorsion_list(nullptr), num_pitorsion(nullptr), pitorsion_type(nullptr),
-  pitorsion_atom1(nullptr), pitorsion_atom2(nullptr), pitorsion_atom3(nullptr),
-  pitorsion_atom4(nullptr), pitorsion_atom5(nullptr), pitorsion_atom6(nullptr)
+  Fix(lmp, narg, arg), num_pitorsion(nullptr), pitorsion_type(nullptr), pitorsion_atom1(nullptr),
+  pitorsion_atom2(nullptr), pitorsion_atom3(nullptr), pitorsion_atom4(nullptr), pitorsion_atom5(nullptr),
+  pitorsion_atom6(nullptr), pitorsion_list(nullptr)
 {
   if (narg != 3) error->all(FLERR,"Illegal fix amoeba/pitorsion command");
 
@@ -330,8 +329,6 @@ void FixAmoebaPiTorsion::post_force(int vflag)
   double dedxip,dedyip,dedzip;
   double dedxiq,dedyiq,dedziq;
   double vxterm,vyterm,vzterm;
-  double vxx,vyy,vzz;
-  double vyx,vzx,vzy;
 
   int nlist,list[6];
   double v[6];
@@ -611,10 +608,9 @@ void FixAmoebaPiTorsion::read_data_header(char *line)
    id_offset is applied to atomID fields if multiple data files are read
 ------------------------------------------------------------------------- */
 
-void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf,
-                                     tagint id_offset)
+void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf, tagint id_offset)
 {
-  int which;
+  int which = -1;
 
   if (strstr(keyword,"PiTorsions")) {
     sscanf(keyword,BIGINT_FORMAT,&npitorsions);
@@ -777,9 +773,9 @@ bigint FixAmoebaPiTorsion::read_data_skip_lines(char *keyword)
 
 void FixAmoebaPiTorsion::write_data_header(FILE *fp, int mth)
 {
-  if (mth == 0) fprintf(fp,BIGINT_FORMAT " pitorsions\n",npitorsions);
+  if (mth == 0) fmt::print(fp,"{} pitorsions\n",npitorsions);
   else if (mth == 1)
-    fprintf(fp,BIGINT_FORMAT " pitorsion types\n",npitorsion_types);
+    fmt::print(fp, "{} pitorsion types\n",npitorsion_types);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 1a400c84ce..d4aa4d6d80 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -53,25 +53,8 @@ enum{GEAR,ASPC,LSQR};
 
 PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
 {
-  // error checks
-
-  if (strcmp(update->unit_style,"real") != 0)
-    error->all(FLERR,"Pair style amoeba/hippo require real units");
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style amoeba/hippo require newton pair on");
-  if (domain->dimension == 2)
-    error->all(FLERR,"Pair style amoeba/hippo requires 3d system");
-  if (domain->triclinic)
-    error->all(FLERR,"Pair style amoeba/hippo does not yet support "
-               "triclinic systems");
-
-  int nperiodic = domain->xperiodic + domain->yperiodic + domain->zperiodic;
-  if (nperiodic != 0 && nperiodic != 3)
-    error->all(FLERR,"Pair style amoeba/hippo requires "
-               "fully periodic or fully non-periodic system");
-
-  me = comm->me;
-  nprocs = comm->nprocs;
+  amoeba = true;
+  mystyle = "amoeba";
 
   // pair style settings
 
@@ -84,9 +67,6 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
 
   // force field settings
 
-  amoeba = 1;
-  hippo = 0;
-
   nmax = 0;
   xaxis2local = yaxis2local = zaxis2local = NULL;
   rpole = NULL;
@@ -173,7 +153,7 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
 
 PairAmoeba::~PairAmoeba()
 {
-  delete [] pvector;
+  delete[] pvector;
 
   // check nfix in case all fixes have already been deleted
 
@@ -294,8 +274,7 @@ void PairAmoeba::compute(int eflag, int vflag)
   ev_init(eflag,vflag);
 
   if (eflag_atom || vflag_atom)
-    error->all(FLERR,"Cannot (yet) compute per-atom energy/virial "
-               "with pair_style amoeba/hippo");
+    error->all(FLERR,"Cannot (yet) compute per-atom energy/virial with pair_style {}", mystyle);
 
   // zero energy/virial components
 
@@ -337,7 +316,7 @@ void PairAmoeba::compute(int eflag, int vflag)
     comm->forward_comm(this);
     kmpole();
 
-    if (hippo) {
+    if (!amoeba) {
       double *pval = atom->dvector[index_pval];
       double **pole = fixpole->astore;
       int nlocal = atom->nlocal;
@@ -438,12 +417,12 @@ void PairAmoeba::compute(int eflag, int vflag)
 
   // Pauli repulsion, pairwise
 
-  if (hippo && repulse_flag) repulsion();
+  if (!amoeba && repulse_flag) repulsion();
   time3 = MPI_Wtime();
 
   // Ewald dispersion, pairwise and long range
 
-  if (hippo && (disp_rspace_flag || disp_kspace_flag)) dispersion();
+  if (!amoeba && (disp_rspace_flag || disp_kspace_flag)) dispersion();
   time4 = MPI_Wtime();
 
   // multipole, pairwise and long range
@@ -468,7 +447,7 @@ void PairAmoeba::compute(int eflag, int vflag)
 
   // charge transfer, pairwise
 
-  if (hippo && qxfer_flag) charge_transfer();
+  if (!amoeba && qxfer_flag) charge_transfer();
   time8 = MPI_Wtime();
 
   // store energy components for output by compute pair command
@@ -509,34 +488,34 @@ void PairAmoeba::finish()
 {
   double ave;
   MPI_Allreduce(&time_init,&ave,1,MPI_DOUBLE,MPI_SUM,world);
-  time_init = ave/nprocs;
+  time_init = ave/comm->nprocs;
   
   MPI_Allreduce(&time_hal,&ave,1,MPI_DOUBLE,MPI_SUM,world);
-  time_hal = ave/nprocs;
+  time_hal = ave/comm->nprocs;
 
   MPI_Allreduce(&time_repulse,&ave,1,MPI_DOUBLE,MPI_SUM,world);
-  time_repulse = ave/nprocs;
+  time_repulse = ave/comm->nprocs;
 
   MPI_Allreduce(&time_disp,&ave,1,MPI_DOUBLE,MPI_SUM,world);
-  time_disp = ave/nprocs;
+  time_disp = ave/comm->nprocs;
 
   MPI_Allreduce(&time_mpole,&ave,1,MPI_DOUBLE,MPI_SUM,world);
-  time_mpole = ave/nprocs;
+  time_mpole = ave/comm->nprocs;
 
   MPI_Allreduce(&time_induce,&ave,1,MPI_DOUBLE,MPI_SUM,world);
-  time_induce = ave/nprocs;
+  time_induce = ave/comm->nprocs;
 
   MPI_Allreduce(&time_polar,&ave,1,MPI_DOUBLE,MPI_SUM,world);
-  time_polar = ave/nprocs;
+  time_polar = ave/comm->nprocs;
 
   MPI_Allreduce(&time_qxfer,&ave,1,MPI_DOUBLE,MPI_SUM,world);
-  time_qxfer = ave/nprocs;
+  time_qxfer = ave/comm->nprocs;
 
   double time_total = (time_init + time_hal + time_repulse + time_disp +
                        time_mpole + time_induce + time_polar + time_qxfer) / 100.0;
 
-  if (me == 0) {
-    utils::logmesg(lmp,"\nAMEOBA/HIPPO timing breakdown:\n");
+  if (comm->me == 0) {
+    utils::logmesg(lmp,"\n{} timing breakdown:\n", utils::uppercase(mystyle));
     utils::logmesg(lmp,"  Init    time: {:.6g} {:.3g}%\n", time_init, time_init/time_total);
     if (amoeba) {
       utils::logmesg(lmp,"  Hal     time: {:.6g} {:.3g}%\n", time_hal, time_hal/time_total);
@@ -547,7 +526,7 @@ void PairAmoeba::finish()
     utils::logmesg(lmp,"  Mpole   time: {:.6g} {:.3g}%\n", time_mpole, time_mpole/time_total);
     utils::logmesg(lmp,"  Induce  time: {:.6g} {:.3g}%\n", time_induce, time_induce/time_total);
     utils::logmesg(lmp,"  Polar   time: {:.6g} {:.3g}%\n", time_polar, time_polar/time_total);
-    if (hippo)
+    if (!amoeba)
       utils::logmesg(lmp,"  Qxfer   time: {:.6g} {:.6g}\n", time_qxfer, time_qxfer/time_total);
     utils::logmesg(lmp,"  Total   time: {:.6g}\n",time_total * 100.0);
   }
@@ -648,15 +627,9 @@ void PairAmoeba::coeff(int narg, char **arg)
 
   if (!allocated) allocate();
 
-  if (narg < 3 && narg > 4)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+  if ((narg < 3) || (narg > 4)) error->all(FLERR,"Incorrect args for pair coefficients");
 
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // set setflag since coeff() called once with I,J = * *
+  // set setflag since coeff() is only called once with I,J = * *
 
   int n = atom->ntypes;
   for (i = 1; i <= n; i++)
@@ -733,17 +706,29 @@ void PairAmoeba::coeff(int narg, char **arg)
 void PairAmoeba::init_style()
 {
   // error checks
+  if (strcmp(update->unit_style,"real") != 0)
+    error->all(FLERR, "Pair style {} requires real units", mystyle);
+  if (force->newton_pair == 0)
+    error->all(FLERR, "Pair style {} requires newton pair on", mystyle);
+  if (domain->dimension == 2)
+    error->all(FLERR, "Pair style {} requires a 3d system", mystyle);
+  if (domain->triclinic)
+    error->all(FLERR, "Pair style {} does not (yet) support triclinic systems", mystyle);
+
+  int nperiodic = domain->xperiodic + domain->yperiodic + domain->zperiodic;
+  if ((nperiodic != 0) && (nperiodic != 3))
+    error->all(FLERR,"Pair style {} requires a fully periodic or fully non-periodic system",
+               mystyle);
 
   if (!atom->q_flag)
-    error->all(FLERR,"Pair style {} requires atom attribute q", (amoeba) ? "amoeba" : "hippo");
+    error->all(FLERR,"Pair style {} requires atom attribute q", mystyle);
   //if (!force->special_onefive)
   //  error->all(FLERR,"Pair style amoeba/hippo requires special_bonds one/five be set");
 
   // b/c polar uses mutipole virial terms
 
   if (apewald == aeewald && polar_kspace_flag && !mpole_kspace_flag)
-    error->all(FLERR,
-               "Pair amoeba with apewald = aeewald requires mpole and polar together");
+    error->all(FLERR, "Pair {} with apewald = aeewald requires mpole and polar together", mystyle);
 
   // check if all custom atom arrays were set via fix property/atom
 
@@ -751,24 +736,24 @@ void PairAmoeba::init_style()
 
   index_amtype = atom->find_custom("amtype",flag,cols);
   if (index_amtype < 0 || flag || cols)
-    error->all(FLERR,"Pair amoeba amtype is not defined");
+    error->all(FLERR,"Pair {} amtype is not defined", mystyle);
   index_amgroup = atom->find_custom("amgroup",flag,cols);
   if (index_amgroup < 0 || flag || cols)
-    error->all(FLERR,"Pair amoeba amgroup is not defined");
+    error->all(FLERR,"Pair {} amgroup is not defined", mystyle);
 
   index_redID = atom->find_custom("redID",flag,cols);
   if (index_redID < 0 || !flag || cols)
-    error->all(FLERR,"Pair amoeba redID is not defined");
+    error->all(FLERR,"Pair {} redID is not defined", mystyle);
   index_xyzaxis = atom->find_custom("xyzaxis",flag,cols);
   if (index_xyzaxis < 0 || !flag || cols == 0)
-    error->all(FLERR,"Pair amoeba xyzaxis is not defined");
+    error->all(FLERR,"Pair {} xyzaxis is not defined", mystyle);
 
   index_polaxe = atom->find_custom("polaxe",flag,cols);
   if (index_polaxe < 0 || flag || cols)
-    error->all(FLERR,"Pair amoeba polaxe is not defined");
+    error->all(FLERR,"Pair {} polaxe is not defined", mystyle);
   index_pval = atom->find_custom("pval",flag,cols);
   if (index_pval < 0 || !flag || cols)
-    error->all(FLERR,"Pair amoeba pval is not defined");
+    error->all(FLERR,"Pair {} pval is not defined", mystyle);
 
   // -------------------------------------------------------------------
   // one-time initializations
@@ -888,8 +873,8 @@ void PairAmoeba::init_style()
     for (int i = 1; i <= n_amclass; i++)
       csixpr += csix[i]*csix[i] * csix_num[i]*csix_num[i];
 
-    delete [] csix_num_one;
-    delete [] csix_num;
+    delete[] csix_num_one;
+    delete[] csix_num;
   }
 
   // initialize peratom pval to zero
@@ -969,8 +954,8 @@ void PairAmoeba::init_style()
   // can now set comm size needed by this Pair
   // cfstyle KMPOLE is max # of 1-2 bond partners, smaller than comm_forward
 
-  if (amoeba) comm_forward = 16;         // xred, rpole
-  else if (hippo) comm_forward = 13;     // just rpole
+  if (amoeba) comm_forward = 16; // xred, rpole
+  else comm_forward = 13;        // just rpole
   int fsize = 6;
   if (poltyp == OPT) fsize += 6*optorder;
   //if (poltyp == TCG) fsize += 12*tcgnab;
@@ -980,7 +965,7 @@ void PairAmoeba::init_style()
 
   // request standard neighbor list
 
-  int irequest = neighbor->request(this,instance_me);
+  neighbor->add_request(this);
 }
 
 /* ----------------------------------------------------------------------
@@ -989,50 +974,43 @@ void PairAmoeba::init_style()
 
 void PairAmoeba::print_settings()
 {
-  std::string mesg = "AMOEBA/HIPPO force field settings\n";
+  std::string mesg = utils::uppercase(mystyle) + " force field settings\n";
 
   if (amoeba) {
     choose(HAL);
-    mesg += fmt::format("  hal: cut {} taper {} vscale {} {} {} {}\n",
-                        sqrt(off2),sqrt(cut2),
+    mesg += fmt::format("  hal: cut {} taper {} vscale {} {} {} {}\n", sqrt(off2),sqrt(cut2),
                         special_hal[1],special_hal[2],special_hal[3],special_hal[4]);
-  }
-
-  if (hippo) {
+  } else {
     choose(REPULSE);
-    mesg += fmt::format("  repulsion: cut {} taper {} rscale {} {} {} {}\n",
-                        sqrt(off2),sqrt(cut2),
+    mesg += fmt::format("  repulsion: cut {} taper {} rscale {} {} {} {}\n", sqrt(off2),sqrt(cut2),
                         special_repel[1],special_repel[2],special_repel[3],special_repel[4]);
 
     choose(QFER);
-    mesg += fmt::format("  qxfer: cut {} taper {} mscale {} {} {} {}\n",
-                        sqrt(off2),sqrt(cut2),
+    mesg += fmt::format("  qxfer: cut {} taper {} mscale {} {} {} {}\n", sqrt(off2),sqrt(cut2),
                         special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
 
     if (use_dewald) {
       choose(DISP_LONG);
-      mesg += fmt::format("  dispersion: cut {} aewald {} bsorder {} "
-                          "FFT {} {} {} dspscale {} {} {} {}\n",
-                          sqrt(off2),aewald,bsdorder,ndfft1,ndfft2,ndfft3,
+      mesg += fmt::format("  dispersion: cut {} aewald {} bsorder {} FFT {} {} {} "
+                          "dspscale {} {} {} {}\n", sqrt(off2),aewald,bsdorder,ndfft1,ndfft2,ndfft3,
                           special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
     } else {
       choose(DISP);
       mesg += fmt::format("  dispersion: cut {} aewald {} dspscale {} {} {} {}\n",
-                          sqrt(off2),aewald,
-                          special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
+                          sqrt(off2),aewald,special_disp[1],
+                          special_disp[2],special_disp[3],special_disp[4]);
     }
   }
 
   if (use_ewald) {
     choose(MPOLE_LONG);
-    mesg += fmt::format("  multipole: cut {} aewald {} bsorder {} "
-                        "FFT {} {} {} mscale {} {} {} {}\n",
+    mesg += fmt::format("  multipole: cut {} aewald {} bsorder {} FFT {} {} {} "
+                        "mscale {} {} {} {}\n",
                         sqrt(off2),aewald,bseorder,nefft1,nefft2,nefft3,
                         special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
   } else {
     choose(MPOLE);
-    mesg += fmt::format("  multipole: cut {} aewald {} mscale {} {} {} {}\n",
-                        sqrt(off2),aewald,
+    mesg += fmt::format("  multipole: cut {} aewald {} mscale {} {} {} {}\n", sqrt(off2),aewald,
                         special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
   }
 
@@ -1072,21 +1050,16 @@ void PairAmoeba::print_settings()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairAmoeba::init_one(int i, int j)
+double PairAmoeba::init_one(int /*i*/, int /*j*/)
 {
   double cutoff = 0.0;
 
   if (amoeba) {
     choose(HAL);
     cutoff = MAX(cutoff,sqrt(off2));
-  }
-
-  if (hippo) {
+  } else {
     choose(REPULSE);
     cutoff = MAX(cutoff,sqrt(off2));
-  }
-
-  if (hippo) {
     if (use_dewald) choose(DISP_LONG);
     else choose(DISP);
     cutoff = MAX(cutoff,sqrt(off2));
@@ -1100,7 +1073,7 @@ double PairAmoeba::init_one(int i, int j)
   else choose(POLAR);
   cutoff = MAX(cutoff,sqrt(off2));
 
-  if (hippo) {
+  if (!amoeba) {
     choose(QFER);
     cutoff = MAX(cutoff,sqrt(off2));
   }
@@ -1607,7 +1580,6 @@ void PairAmoeba::assign_groups()
   int **nspecial = atom->nspecial;
   tagint *tag = atom->tag;
   int nlocal = atom->nlocal;
-  int nall = nlocal + atom->nghost;
 
   // initially, groupID = atomID
   // communicate new groupIDs to ghost atoms
@@ -1711,7 +1683,8 @@ void PairAmoeba::assign_groups()
   bigint allbcount;
   MPI_Allreduce(&bcount,&allbcount,1,MPI_LMP_BIGINT,MPI_SUM,world);
 
-  if (comm->me == 0) utils::logmesg(lmp, "  AMOEBA/HIPPO group count: {}\n",allbcount);
+  if (comm->me == 0)
+    utils::logmesg(lmp, "  {} group count: {}\n",utils::uppercase(mystyle), allbcount);
 }
 
 /* ----------------------------------------------------------------------
@@ -1897,20 +1870,20 @@ void PairAmoeba::allocate_smallsize()
 
 void PairAmoeba::deallocate_smallsize()
 {
-  delete [] copt;
-  delete [] copm;
-  delete [] a_ualt;
-  delete [] ap_ualt;
-  delete [] b_ualt;
-  delete [] bp_ualt;
+  delete[] copt;
+  delete[] copm;
+  delete[] a_ualt;
+  delete[] ap_ualt;
+  delete[] b_ualt;
+  delete[] bp_ualt;
   memory->destroy(c_ualt);
   memory->destroy(cp_ualt);
-  delete [] bpred;
-  delete [] bpredp;
-  delete [] bpreds;
-  delete [] bpredps;
-  delete [] gear;
-  delete [] aspc;
+  delete[] bpred;
+  delete[] bpredp;
+  delete[] bpreds;
+  delete[] bpredps;
+  delete[] gear;
+  delete[] aspc;
 }
 
 /* ----------------------------------------------------------------------
@@ -1919,7 +1892,8 @@ void PairAmoeba::deallocate_smallsize()
 
 void PairAmoeba::choose(int which)
 {
-  double off,cut;
+  double off = 0.0;
+  double cut = 0.0;
 
   // short-range only terms
 
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 52ef3490e6..d8c3555c50 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -62,15 +62,15 @@ class PairAmoeba : public Pair {
   double memory_usage();
 
  protected:
-  int me,nprocs;
-  int nmax;        // allocation for owned+ghost
-  int nlocalmax;   // allocation for just owned
-  int cfstyle,crstyle;      // style of forward/reverse comm operations
+  int nmax;                     // allocation for owned+ghost
+  int nlocalmax;                // allocation for just owned
+  int cfstyle,crstyle;          // style of forward/reverse comm operations
   int nualt;
   double electric;
-  double rotate[3][3];   // rotation matrix
+  double rotate[3][3];          // rotation matrix
 
-  int amoeba,hippo;          // which force field, only one is set
+  bool amoeba;                  // which force field: amoeba == true, hippo == false
+  std::string mystyle;          // text label for style
   int first_flag;            // 1 before first init_style()
   int first_flag_compute;    // 1 before first call to compute()
   int optlevel;
diff --git a/src/AMOEBA/pair_hippo.cpp b/src/AMOEBA/pair_hippo.cpp
index f64d419183..d798ce2d4b 100644
--- a/src/AMOEBA/pair_hippo.cpp
+++ b/src/AMOEBA/pair_hippo.cpp
@@ -19,6 +19,6 @@ using namespace LAMMPS_NS;
 
 PairHippo::PairHippo(LAMMPS *lmp) : PairAmoeba(lmp)
 {
-  amoeba = 0;
-  hippo = 1;
+  amoeba = false;
+  mystyle = "hippo";
 }

From e8dfb2fc38c9a40cdb1cbce011e1d8f0d242d252 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 May 2022 09:23:08 -0400
Subject: [PATCH 239/585] fix off-by-one bug

---
 src/AMOEBA/pair_amoeba.cpp | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index d4aa4d6d80..5c12dc419c 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -453,11 +453,11 @@ void PairAmoeba::compute(int eflag, int vflag)
   // store energy components for output by compute pair command
 
   pvector[0] = ehal;
-  pvector[2] = erepulse;
-  pvector[3] = edisp;
-  pvector[4] = empole;
-  pvector[5] = epolar;
-  pvector[6] = eqxfer;
+  pvector[1] = erepulse;
+  pvector[2] = edisp;
+  pvector[3] = empole;
+  pvector[4] = epolar;
+  pvector[5] = eqxfer;
 
   // energy & virial summations
 

From 9f7f043e832488c4223e938e2321c2a519f74c14 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 May 2022 11:23:45 -0400
Subject: [PATCH 240/585] whitespace

---
 doc/src/pair_amoeba.rst         | 6 +++---
 src/AMOEBA/amoeba_file.cpp      | 4 ++--
 src/AMOEBA/amoeba_multipole.cpp | 6 +++---
 src/AMOEBA/amoeba_polar.cpp     | 4 ++--
 src/AMOEBA/amoeba_utils.cpp     | 2 +-
 src/AMOEBA/pair_amoeba.cpp      | 6 +++---
 src/AMOEBA/pair_amoeba.h        | 2 +-
 7 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
index 1436efa267..726917624f 100644
--- a/doc/src/pair_amoeba.rst
+++ b/doc/src/pair_amoeba.rst
@@ -68,7 +68,7 @@ while the HIPPO force field contains these terms:
 
 .. math::
 
-   U_{hippo} = U_{multipole} + U_{polar} + U_{qxfer} + U_{repulsion} + U_{dispersion} 
+   U_{hippo} = U_{multipole} + U_{polar} + U_{qxfer} + U_{repulsion} + U_{dispersion}
 
 Conceptually, these terms compute the following interactions:
 
@@ -85,7 +85,7 @@ this doc page give full details for both force fields.
 
 The formulas for the AMOEBA energy terms are:
 
-.. math:: 
+.. math::
 
    U_{hal} = \epsilon_{ij} \left( \frac{1.07}{\rho_{ij} + 0.07} \right)^7 \left( \frac{1.12}{\rho_{ij}^7 + 0.12} - 2 \right)
    U_{multipole} = \vec{M_i}\bold{T_{ij}}\vec{M_j}
@@ -94,7 +94,7 @@ The formulas for the AMOEBA energy terms are:
 
 The formulas for the HIPPO energy terms are:
 
-.. math:: 
+.. math::
 
    U_{multipole} = Z_i \frac{1}{r_{ij}} Z_j + Z_i T_{ij}^{damp} \vec{M_j} + Z_j T_{ji}^{damp} \vec{M_i} + \vec{M_i} T_{ij}^{damp} \vec{M_j}
       \vec{M} = \left( Q, \vec{\mu_{perm}}, \bold{\Theta} \right)
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index cac59d12b8..dc37eff756 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -863,7 +863,7 @@ void PairAmoeba::file_ffield(int nwords, char **words)
              strcmp(words[0],"direct-13-scale") == 0 ||
              strcmp(words[0],"direct-14-scale") == 0) {
     double tmp = utils::numeric(FLERR,words[1],true,lmp);
-    if (tmp != 1.0) 
+    if (tmp != 1.0)
       error->all(FLERR,"AMOEBA FF file direct-scale 1-2, 1-3, 1-4 values should be 1.0");
 
   } else if (strcmp(words[0],"mutual-11-scale") == 0) {
@@ -872,7 +872,7 @@ void PairAmoeba::file_ffield(int nwords, char **words)
              strcmp(words[0],"mutual-13-scale") == 0 ||
              strcmp(words[0],"mutual-14-scale") == 0) {
     double tmp = utils::numeric(FLERR,words[1],true,lmp);
-    if (tmp != 1.0) 
+    if (tmp != 1.0)
       error->all(FLERR,"AMOEBA FF file mutual-scale 1-2, 1-3, 1-4 values should be 1.0");
 
   // error if LAMMPS does not recognize keyword
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 790a6e6c05..4b12e14957 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -498,7 +498,7 @@ void PairAmoeba::multipole_real()
         vyy = -yr * frcy;
         vyz = -0.5 * (zr*frcy+yr*frcz);
         vzz = -zr * frcz;
-      
+
         virmpole[0] -= vxx;
         virmpole[1] -= vyy;
         virmpole[2] -= vzz;
@@ -534,7 +534,7 @@ void PairAmoeba::multipole_real()
     xiy = x[iy][0] - x[i][0];
     yiy = x[iy][1] - x[i][1];
     ziy = x[iy][2] - x[i][2];
-    
+
     vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
     vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
                  xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
@@ -544,7 +544,7 @@ void PairAmoeba::multipole_real()
     vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
     vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
-    
+
     virmpole[0] -= vxx;
     virmpole[1] -= vyy;
     virmpole[2] -= vzz;
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index f052e9ebc6..2dbd941649 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -111,7 +111,7 @@ void PairAmoeba::polar()
     xiy = x[iy][0] - x[i][0];
     yiy = x[iy][1] - x[i][1];
     ziy = x[iy][2] - x[i][2];
-    
+
     vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
     vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
     vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
@@ -122,7 +122,7 @@ void PairAmoeba::polar()
                  xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
     vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
-    
+
     virpolar[0] -= vxx;
     virpolar[1] -= vyy;
     virpolar[2] -= vzz;
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 767ceac32b..94a9d7fe51 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -70,7 +70,7 @@ void PairAmoeba::kmpole()
     flag = 0;
 
     // create a sorted version of bond/angle neighs from special[][]
-    // NOTE: this is to try and do it identically to Tinker 
+    // NOTE: this is to try and do it identically to Tinker
     //   b/c I think in Tinker, atom order matters as to which case is seen fist
 
     for (j = 0; j < nspecial[i][0]; j++)
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 5c12dc419c..f69600c511 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -232,7 +232,7 @@ PairAmoeba::~PairAmoeba()
 
   memory->destroy(qfac);
   memory->destroy(gridfft1);
- 
+
   delete m_kspace;
   delete p_kspace;
   delete pc_kspace;
@@ -489,7 +489,7 @@ void PairAmoeba::finish()
   double ave;
   MPI_Allreduce(&time_init,&ave,1,MPI_DOUBLE,MPI_SUM,world);
   time_init = ave/comm->nprocs;
-  
+
   MPI_Allreduce(&time_hal,&ave,1,MPI_DOUBLE,MPI_SUM,world);
   time_hal = ave/comm->nprocs;
 
@@ -2292,7 +2292,7 @@ double PairAmoeba::memory_usage()
   if (use_ewald || use_dewald) {
     bytes += (double) 12 * bsordermax * nmax *sizeof(double);   // theta123
     bytes += (double) 3 * nmax *sizeof(int);                    // igrid
-  }    
+  }
 
   bytes += (double) nmax * sizeof(int);        // numneigh_dipole
   bytes += (double) nmax * sizeof(int *);      // firstneigh_dipole
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index d8c3555c50..6506fbdb33 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -332,7 +332,7 @@ class PairAmoeba : public Pair {
   double *gridfft1;                // copy of p_kspace FFT grid
 
   double **cmp,**fmp;              // Cartesian and fractional multipoles
-  double **cphi,**fphi;     
+  double **cphi,**fphi;
 
   // params for current KSpace solve and FFT being worked on
 

From 86787cfc6cfa19b195fa4ee4e92f2d3642c246a0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 May 2022 11:28:13 -0400
Subject: [PATCH 241/585] whitespace and clang-format for headers

---
 src/AMOEBA/amoeba_convolution.h   |  43 ++--
 src/AMOEBA/angle_amoeba.h         |   2 +-
 src/AMOEBA/atom_vec_amoeba.h      |  19 +-
 src/AMOEBA/fix_amoeba_bitorsion.h |  24 +--
 src/AMOEBA/improper_amoeba.h      |   2 +-
 src/AMOEBA/pair_amoeba.h          | 335 ++++++++++++++----------------
 src/AMOEBA/pair_hippo.h           |   8 +-
 7 files changed, 208 insertions(+), 225 deletions(-)

diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h
index 270a501a71..9f6bb27b74 100644
--- a/src/AMOEBA/amoeba_convolution.h
+++ b/src/AMOEBA/amoeba_convolution.h
@@ -31,42 +31,41 @@ namespace LAMMPS_NS {
 
 class AmoebaConvolution : protected Pointers {
  public:
-  int nx,ny,nz;
+  int nx, ny, nz;
   int order;
-  int nfft_owned;              // owned grid points in FFT decomp
-  int nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in;
-  int nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out;
-  int nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft;
+  int nfft_owned;    // owned grid points in FFT decomp
+  int nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in;
+  int nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out;
+  int nxlo_fft, nxhi_fft, nylo_fft, nyhi_fft, nzlo_fft, nzhi_fft;
   bigint nfft_global;          // nx * ny * nz
   double *grid_brick_start;    // lower left corner of (c)grid_brick data
 
-  AmoebaConvolution(class LAMMPS *, class Pair *,
-                    int, int, int, int, int);
+  AmoebaConvolution(class LAMMPS *, class Pair *, int, int, int, int, int);
   ~AmoebaConvolution();
   void *zero();
   FFT_SCALAR *pre_convolution();
   void *post_convolution();
 
  private:
-  int which;                   // caller name for convolution being performed
-  int flag3d;                  // 1 if using 3d grid_brick, 0 for 4d cgrid_brick
-  int nbrick_owned;            // owned grid points in brick decomp
-  int nbrick_ghosts;           // owned + ghost brick grid points
-  int ngrid_either;            // max of nbrick_owned or nfft_owned
+  int which;            // caller name for convolution being performed
+  int flag3d;           // 1 if using 3d grid_brick, 0 for 4d cgrid_brick
+  int nbrick_owned;     // owned grid points in brick decomp
+  int nbrick_ghosts;    // owned + ghost brick grid points
+  int ngrid_either;     // max of nbrick_owned or nfft_owned
 
   class Pair *amoeba;
-  class FFT3d *fft1,*fft2;
+  class FFT3d *fft1, *fft2;
   class GridComm *gc;
   class Remap *remap;
 
-  double ***grid_brick;        // 3d real brick grid with ghosts
-  double ****cgrid_brick;      // 4d complex brick grid with ghosts
+  double ***grid_brick;      // 3d real brick grid with ghosts
+  double ****cgrid_brick;    // 4d complex brick grid with ghosts
 
-  FFT_SCALAR *grid_fft;        // 3d FFT grid as 1d vector
-  FFT_SCALAR *cfft;            // 3d complex FFT grid as 1d vector
+  FFT_SCALAR *grid_fft;    // 3d FFT grid as 1d vector
+  FFT_SCALAR *cfft;        // 3d complex FFT grid as 1d vector
 
-  double *gc_buf1,*gc_buf2;    // buffers for GridComm
-  double *remap_buf;           // buffer for Remap
+  double *gc_buf1, *gc_buf2;    // buffers for GridComm
+  double *remap_buf;            // buffer for Remap
 
   void *zero_3d();
   void *zero_4d();
@@ -79,10 +78,10 @@ class AmoebaConvolution : protected Pointers {
 
   // DEBUG
 
-  void debug_scalar(int,const char *);
-  void debug_file(int,const char *);
+  void debug_scalar(int, const char *);
+  void debug_file(int, const char *);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
index 635bd8735e..52376ff1a8 100644
--- a/src/AMOEBA/angle_amoeba.h
+++ b/src/AMOEBA/angle_amoeba.h
@@ -44,7 +44,7 @@ class AngleAmoeba : public Angle {
   double *ub_k, *ub_r0;
   int *setflag_a, *setflag_ba, *setflag_ub;
 
-  int enable_angle,enable_urey;
+  int enable_angle, enable_urey;
 
   void tinker_angle(int, int, int, int, int);
   void tinker_anglep(int, int, int, int, int);
diff --git a/src/AMOEBA/atom_vec_amoeba.h b/src/AMOEBA/atom_vec_amoeba.h
index 46953020a8..cb1f76cae3 100644
--- a/src/AMOEBA/atom_vec_amoeba.h
+++ b/src/AMOEBA/atom_vec_amoeba.h
@@ -12,9 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #ifdef ATOM_CLASS
-
-AtomStyle(amoeba,AtomVecAmoeba)
-
+// clang-format off
+AtomStyle(amoeba,AtomVecAmoeba);
+// clang-format on
 #else
 
 #ifndef LMP_ATOM_VEC_AMOEBA_H
@@ -36,17 +36,16 @@ class AtomVecAmoeba : public AtomVec {
   void data_atom_post(int);
 
  private:
-  int *num_bond,*num_angle,*num_dihedral,*num_improper;
-  int **bond_type,**angle_type,**dihedral_type,**improper_type;
+  int *num_bond, *num_angle, *num_dihedral, *num_improper;
+  int **bond_type, **angle_type, **dihedral_type, **improper_type;
   int **nspecial, *nspecial15;
 
-  int any_bond_negative,any_angle_negative,
-    any_dihedral_negative,any_improper_negative;
-  int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
-  int *bond_negative,*angle_negative,*dihedral_negative,*improper_negative;
+  int any_bond_negative, any_angle_negative, any_dihedral_negative, any_improper_negative;
+  int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom;
+  int *bond_negative, *angle_negative, *dihedral_negative, *improper_negative;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
index c46f0c45dc..929ecb41b3 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.h
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -93,33 +93,31 @@ class FixAmoebaBiTorsion : public Fix {
   // BiTorsion grid and spline data
 
   int nbitypes;
-  int *nxgrid,*nygrid;
-  double **ttx,**tty,**tbf;
-  double **tbx,**tby,**tbxy;
+  int *nxgrid, *nygrid;
+  double **ttx, **tty, **tbf;
+  double **tbx, **tby, **tbxy;
 
   // data from PairAmoeba
 
   class Pair *pair;
-  int *amtype,*atomic_num;
+  int *amtype, *atomic_num;
 
   // local methods
 
   void read_grid_data(char *);
   void create_splines();
-  void nspline(int, double *, double *, double *, double *,
-               double *, double *, double *, double *, double *);
-  void cspline(int, double *, double *, double *, double *, double *,
-               double *, double *, double *, double *, double *);
+  void nspline(int, double *, double *, double *, double *, double *, double *, double *, double *,
+               double *);
+  void cspline(int, double *, double *, double *, double *, double *, double *, double *, double *,
+               double *, double *);
   void cytsy(int, double *, double *, double *, double *, double *, int &);
   void cytsyp(int, double *, double *, double *, int &);
   void cytsys(int, double *, double *, double *, double *, double *);
 
   void chkttor(int, int, int, double &, double &, double &);
-  void bcuint1(double *, double *, double *, double *,
-               double, double, double, double, double, double,
-               double &, double &, double &);
-  void bcucof(double *, double *, double *, double *, double, double,
-              double [][4]);
+  void bcuint1(double *, double *, double *, double *, double, double, double, double, double,
+               double, double &, double &, double &);
+  void bcucof(double *, double *, double *, double *, double, double, double[][4]);
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/AMOEBA/improper_amoeba.h b/src/AMOEBA/improper_amoeba.h
index 74423ac6c9..34ed01ec83 100644
--- a/src/AMOEBA/improper_amoeba.h
+++ b/src/AMOEBA/improper_amoeba.h
@@ -37,7 +37,7 @@ class ImproperAmoeba : public Improper {
 
  protected:
   int disable;
-  double opbend_cubic,opbend_quartic,opbend_pentic,opbend_sextic;
+  double opbend_cubic, opbend_quartic, opbend_pentic, opbend_sextic;
   double *k;
 
   virtual void allocate();
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 6506fbdb33..8143326c6f 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -12,30 +12,21 @@
 ------------------------------------------------------------------------- */
 
 #ifdef PAIR_CLASS
-
-PairStyle(amoeba,PairAmoeba)
-
+// clang-format off
+PairStyle(amoeba,PairAmoeba);
+// clang-format on
 #else
 
 #ifndef LMP_PAIR_AMOEBA_H
 #define LMP_PAIR_AMOEBA_H
 
+#include "lmpfftsettings.h"
 #include "pair.h"
-#include <cmath>
-#include <cstdio>
-
-#ifdef FFT_SINGLE
-typedef float FFT_SCALAR;
-#else
-typedef double FFT_SCALAR;
-#endif
 
 namespace LAMMPS_NS {
 
 #define SBBITS15 29
 #define NEIGHMASK15 0x1FFFFFFF
-  //#define SBBITS15 30
-  //#define NEIGHMASK15 0x3FFFFFFF
 
 class PairAmoeba : public Pair {
  public:
@@ -62,49 +53,49 @@ class PairAmoeba : public Pair {
   double memory_usage();
 
  protected:
-  int nmax;                     // allocation for owned+ghost
-  int nlocalmax;                // allocation for just owned
-  int cfstyle,crstyle;          // style of forward/reverse comm operations
+  int nmax;                // allocation for owned+ghost
+  int nlocalmax;           // allocation for just owned
+  int cfstyle, crstyle;    // style of forward/reverse comm operations
   int nualt;
   double electric;
-  double rotate[3][3];          // rotation matrix
+  double rotate[3][3];    // rotation matrix
 
-  bool amoeba;                  // which force field: amoeba == true, hippo == false
-  std::string mystyle;          // text label for style
+  bool amoeba;               // which force field: amoeba == true, hippo == false
+  std::string mystyle;       // text label for style
   int first_flag;            // 1 before first init_style()
   int first_flag_compute;    // 1 before first call to compute()
   int optlevel;
 
   // turn on/off components of force field
 
-  int hal_flag,repulse_flag,qxfer_flag;
-  int disp_rspace_flag,disp_kspace_flag;
-  int polar_rspace_flag,polar_kspace_flag;
-  int mpole_rspace_flag,mpole_kspace_flag;
-  int bond_flag,angle_flag,dihedral_flag,improper_flag;
-  int urey_flag,pitorsion_flag,bitorsion_flag;
+  int hal_flag, repulse_flag, qxfer_flag;
+  int disp_rspace_flag, disp_kspace_flag;
+  int polar_rspace_flag, polar_kspace_flag;
+  int mpole_rspace_flag, mpole_kspace_flag;
+  int bond_flag, angle_flag, dihedral_flag, improper_flag;
+  int urey_flag, pitorsion_flag, bitorsion_flag;
 
   // DEBUG timers
 
-  double time_init,time_hal,time_repulse,time_disp;
-  double time_mpole,time_induce,time_polar,time_qxfer;
+  double time_init, time_hal, time_repulse, time_disp;
+  double time_mpole, time_induce, time_polar, time_qxfer;
 
   // energy/virial components
 
-  double ehal,erepulse,edisp,epolar,empole,eqxfer;
-  double virhal[6],virrepulse[6],virdisp[6],virpolar[6],virmpole[6],virqxfer[6];
+  double ehal, erepulse, edisp, epolar, empole, eqxfer;
+  double virhal[6], virrepulse[6], virdisp[6], virpolar[6], virmpole[6], virqxfer[6];
 
   // scalar values defined in force-field file
 
-  char *forcefield;          // FF name
+  char *forcefield;    // FF name
   double am_dielectric;
 
-  int opbendtype,vdwtype;
-  int radius_rule,radius_type,radius_size,epsilon_rule;
+  int opbendtype, vdwtype;
+  int radius_rule, radius_type, radius_size, epsilon_rule;
 
-  double bond_cubic,bond_quartic;
-  double angle_cubic,angle_quartic,angle_pentic,angle_sextic;
-  double opbend_cubic,opbend_quartic,opbend_pentic,opbend_sextic;
+  double bond_cubic, bond_quartic;
+  double angle_cubic, angle_quartic, angle_pentic, angle_sextic;
+  double opbend_cubic, opbend_quartic, opbend_pentic, opbend_sextic;
   double torsion_unit;
 
   int poltyp;
@@ -117,178 +108,178 @@ class PairAmoeba : public Pair {
   double special_polar_piscale[5];
   double special_polar_wscale[5];
 
-  double polar_dscale,polar_uscale;
+  double polar_dscale, polar_uscale;
 
   // scalar values defined in keyfile
 
-  double dhal,ghal;
+  double dhal, ghal;
 
-  double vdwcut,vdwtaper;
-  double repcut,reptaper;
-  double dispcut,disptaper;
-  double mpolecut,mpoletaper;
-  double ctrncut,ctrntaper;
+  double vdwcut, vdwtaper;
+  double repcut, reptaper;
+  double dispcut, disptaper;
+  double mpolecut, mpoletaper;
+  double ctrncut, ctrntaper;
 
   double ewaldcut;
   double dewaldcut;
   double usolvcut;
 
-  int use_ewald,use_dewald;
+  int use_ewald, use_dewald;
 
   int use_pred;
-  int politer,polpred;
-  int pcgprec,pcgguess;
+  int politer, polpred;
+  int pcgprec, pcgguess;
   double pcgpeek;
-  int tcgnab,optorder;
+  int tcgnab, optorder;
   int maxualt;
   double poleps;
   double udiag;
 
-  int aeewald_key,apewald_key,adewald_key;
-  int pmegrid_key,dpmegrid_key;
+  int aeewald_key, apewald_key, adewald_key;
+  int pmegrid_key, dpmegrid_key;
 
   // types and classes
 
-  int n_amtype;                   // # of defined AMOEBA types, 1-N
-  int n_amclass;                  // # of defined AMOEBA classes, 1-N
-  int max_amtype;                 // allocation length of per-type data
-  int max_amclass;                // allocation length of per-class data
+  int n_amtype;       // # of defined AMOEBA types, 1-N
+  int n_amclass;      // # of defined AMOEBA classes, 1-N
+  int max_amtype;     // allocation length of per-type data
+  int max_amclass;    // allocation length of per-class data
 
-  int *amtype_defined;            // 1 if type was defined in FF file
-  int *amclass_defined;           // 1 if class was defined in FF file
-  int *amtype2class;              // amt2c[i] = class which type I belongs to
+  int *amtype_defined;     // 1 if type was defined in FF file
+  int *amclass_defined;    // 1 if class was defined in FF file
+  int *amtype2class;       // amt2c[i] = class which type I belongs to
 
   // static per-atom properties, must persist as atoms migrate
 
-  int index_amtype,index_amgroup,index_redID;
-  int index_xyzaxis,index_polaxe,index_pval;
+  int index_amtype, index_amgroup, index_redID;
+  int index_xyzaxis, index_polaxe, index_pval;
 
-  int *amtype;                    // AMOEBA type, 1 to N_amtype
-  int *amgroup;                   // AMOEBA polarization group, 1 to Ngroup
+  int *amtype;     // AMOEBA type, 1 to N_amtype
+  int *amgroup;    // AMOEBA polarization group, 1 to Ngroup
 
-  char *id_pole,*id_udalt,*id_upalt;
-  class FixStore *fixpole;        // stores pole = multipole components
-  class FixStore *fixudalt;       // stores udalt = induced dipole history
-  class FixStore *fixupalt;       // stores upalt = induced dipole history
+  char *id_pole, *id_udalt, *id_upalt;
+  class FixStore *fixpole;     // stores pole = multipole components
+  class FixStore *fixudalt;    // stores udalt = induced dipole history
+  class FixStore *fixupalt;    // stores upalt = induced dipole history
 
   // static per-type properties defined in force-field file
 
-  int *atomic_num;        // atomic number
-  int *valence;           // valence (# of possible bonds)
-  double *am_mass;        // atomic weight
-  double *am_q;           // charge
-  double **am_mu;         // dipole moment
+  int *atomic_num;    // atomic number
+  int *valence;       // valence (# of possible bonds)
+  double *am_mass;    // atomic weight
+  double *am_q;       // charge
+  double **am_mu;     // dipole moment
 
-  double *polarity;       // for polar
-  double *pdamp;          // for polar
-  double *thole;          // for polar
-  double *dirdamp;        // for polar
-  int *npolgroup;         // # of other types in polarization group, per-type
-  int **polgroup;         // list of other types in polarization group, per-type
+  double *polarity;    // for polar
+  double *pdamp;       // for polar
+  double *thole;       // for polar
+  double *dirdamp;     // for polar
+  int *npolgroup;      // # of other types in polarization group, per-type
+  int **polgroup;      // list of other types in polarization group, per-type
 
-  double *sizpr,*dmppr,*elepr;
+  double *sizpr, *dmppr, *elepr;
 
   // multipole frame info for each amtype, read from PRM file
 
-  int *nmultiframe;             // # of frames for each type
-  int **mpaxis;                 // polaxe values
-  int **xpole,**ypole,**zpole;  // other types in xyz dirs for multipole frame
-  double ***fpole;              // 13 values from file
-                                // 0 = monopole, same as q
-                                // 1,2,3 = 3 dipole components
-                                // 4-12 = 9 quadrupole components
+  int *nmultiframe;                 // # of frames for each type
+  int **mpaxis;                     // polaxe values
+  int **xpole, **ypole, **zpole;    // other types in xyz dirs for multipole frame
+  double ***fpole;                  // 13 values from file
+                                    // 0 = monopole, same as q
+                                    // 1,2,3 = 3 dipole components
+                                    // 4-12 = 9 quadrupole components
 
   // static per-class properties defined in force-field file
 
-  double *vdwl_eps;       // Vdwl epsilon for each class of atom
-  double *vdwl_sigma;     // Vdwl sigma for each class of atom
-  double *kred;           // fraction that H atoms move towards bonded atom
-                          // used in Vdwl, 0.0 if not H atom
-  double *csix,*adisp;    // used in dispersion
-  double *chgct,*dmpct;   // used in charge transfer
-  double *pcore,*palpha;  // for multipole
+  double *vdwl_eps;          // Vdwl epsilon for each class of atom
+  double *vdwl_sigma;        // Vdwl sigma for each class of atom
+  double *kred;              // fraction that H atoms move towards bonded atom
+                             // used in Vdwl, 0.0 if not H atom
+  double *csix, *adisp;      // used in dispersion
+  double *chgct, *dmpct;     // used in charge transfer
+  double *pcore, *palpha;    // for multipole
 
-  int **vdwl_class_pair;    // Vdwl iclass/jclass for pair of classes
-  double *vdwl_eps_pair;    // Vdwl epsilon for pair of classes
-  double *vdwl_sigma_pair;  // Vdwl sigma for pair of classes
-  int nvdwl_pair;           // # of pairwise Vdwl entries in file
-  int max_vdwl_pair;        // size of allocated data for pairwise Vdwl
+  int **vdwl_class_pair;      // Vdwl iclass/jclass for pair of classes
+  double *vdwl_eps_pair;      // Vdwl epsilon for pair of classes
+  double *vdwl_sigma_pair;    // Vdwl sigma for pair of classes
+  int nvdwl_pair;             // # of pairwise Vdwl entries in file
+  int max_vdwl_pair;          // size of allocated data for pairwise Vdwl
 
   // vectors and arrays of small size
 
-  double *copt,*copm;         // 0:optorder in length
-  double *gear,*aspc;
+  double *copt, *copm;    // 0:optorder in length
+  double *gear, *aspc;
 
-  double *a_ualt,*ap_ualt;    // maxualt*(maxualt+1)/2 in length
-  double *b_ualt,*bp_ualt;    // maxualt in length
-  double **c_ualt,**cp_ualt;  // maxualt x maxualt in size
-                              // indices NOT flipped vs Fortran
-  double *bpred,*bpredp,*bpreds,*bpredps;   // maxualt in length
+  double *a_ualt, *ap_ualt;                     // maxualt*(maxualt+1)/2 in length
+  double *b_ualt, *bp_ualt;                     // maxualt in length
+  double **c_ualt, **cp_ualt;                   // maxualt x maxualt in size
+                                                // indices NOT flipped vs Fortran
+  double *bpred, *bpredp, *bpreds, *bpredps;    // maxualt in length
 
-  double vmsave[6];           // multipole virial saved to use in polar
+  double vmsave[6];    // multipole virial saved to use in polar
 
-  double csixpr;              // square of csix for all atoms
+  double csixpr;    // square of csix for all atoms
 
   // params common to pairwise terms
 
-  double off2,cut2;
-  double c0,c1,c2,c3,c4,c5;
+  double off2, cut2;
+  double c0, c1, c2, c3, c4, c5;
 
   // Vdwl hal params - only for AMOEBA
 
-  double **radmin,**epsilon;
-  double **radmin4,**epsilon4;
+  double **radmin, **epsilon;
+  double **radmin4, **epsilon4;
 
   // peratom values computed each step
   // none of them persist with atoms
   // some of them need communication to ghosts
 
-  double **rpole;  // multipole, comm to ghosts
+  double **rpole;    // multipole, comm to ghosts
 
-  int *xaxis2local,*yaxis2local,*zaxis2local;  // xyz axis IDs -> local indices
-                                               // just for owned atoms
-                                               // set to self if not defined
+  int *xaxis2local, *yaxis2local, *zaxis2local;    // xyz axis IDs -> local indices
+                                                   // just for owned atoms
+                                                   // set to self if not defined
 
   int *red2local;    // local indices of ired IDs, computed for owned and ghost
   double **xred;     // altered coords for H atoms for Vdwl, comm to ghosts
 
-  double **tq;       // torque from pairwise multipole, reverse comm from ghosts
+  double **tq;    // torque from pairwise multipole, reverse comm from ghosts
 
-  double **uind,**uinp;     // computed by induce, comm to ghosts
+  double **uind, **uinp;    // computed by induce, comm to ghosts
   double **udirp;
-  double **rsd,**rsdp;      // used by induce, comm to ghosts
+  double **rsd, **rsdp;    // used by induce, comm to ghosts
 
-  double **field,**fieldp;  // used by induce, reverse comm from ghosts
-  double ***uopt,***uoptp;  // Nlocal x Optorder+1 x 3 arrays
+  double **field, **fieldp;    // used by induce, reverse comm from ghosts
+  double ***uopt, ***uoptp;    // Nlocal x Optorder+1 x 3 arrays
 
-  double **ufld,**dufld;    // used by polar, reverse comm from ghosts
-  double **zrsd,**zrsdp;    // used by induce, reverse comm from ghosts
+  double **ufld, **dufld;    // used by polar, reverse comm from ghosts
+  double **zrsd, **zrsdp;    // used by induce, reverse comm from ghosts
 
-  double ***uad,***uap,***ubd,***ubp;   // used by TCG (not for now)
+  double ***uad, ***uap, ***ubd, ***ubp;    // used by TCG (not for now)
 
-  double ***fopt,***foptp;        // computed in induce, used by polar, if OPT
-                                  // Nlocal x optorder x 10
+  double ***fopt, ***foptp;    // computed in induce, used by polar, if OPT
+                               // Nlocal x optorder x 10
 
   double *poli;
-  double **conj,**conjp;
-  double **vec,**vecp;
-  double **udir,**usum,**usump;
+  double **conj, **conjp;
+  double **vec, **vecp;
+  double **udir, **usum, **usump;
 
-  double **fuind,**fuinp;
-  double **fdip_phi1,**fdip_phi2,**fdip_sum_phi;
-  double **dipfield1,**dipfield2;
+  double **fuind, **fuinp;
+  double **fdip_phi1, **fdip_phi2, **fdip_sum_phi;
+  double **dipfield1, **dipfield2;
 
-  double **fphid,**fphip;
-  double **fphidp,**cphidp;
+  double **fphid, **fphip;
+  double **fphidp, **cphidp;
 
   // derived local neighbor lists
 
-  int *numneigh_dipole;          // number of dipole neighs for each atom
-  int **firstneigh_dipole;       // ptr to each atom's dipole neigh indices
-  MyPage<int> *ipage_dipole;     // pages of neighbor indices for dipole neighs
+  int *numneigh_dipole;         // number of dipole neighs for each atom
+  int **firstneigh_dipole;      // ptr to each atom's dipole neigh indices
+  MyPage<int> *ipage_dipole;    // pages of neighbor indices for dipole neighs
 
-  double **firstneigh_dipdip;    // ptr to each atom's dip/dip values
-  MyPage<double> *dpage_dipdip;  // pages of dip/dip values for dipole neighs
+  double **firstneigh_dipdip;      // ptr to each atom's dip/dip values
+  MyPage<double> *dpage_dipdip;    // pages of dip/dip values for dipole neighs
 
   int *numneigh_precond;         // number of precond neighs for each atom
   int **firstneigh_precond;      // ptr to each atom's precond neigh indices
@@ -302,61 +293,61 @@ class PairAmoeba : public Pair {
   // out indices = in + ghost grid cells
   // fft indices = owned portion of grid in FFT decomp
 
-  int nefft1,nefft2,nefft3;   // for electrostatic PME operations
-  int ndfft1,ndfft2,ndfft3;   // for dispersion PME operations
+  int nefft1, nefft2, nefft3;    // for electrostatic PME operations
+  int ndfft1, ndfft2, ndfft3;    // for dispersion PME operations
 
-  int bseorder;               // for electrostatics
-  int bsporder;               // for polarization
-  int bsdorder;               // for dispersion
-  int bsordermax;             // max of 3 bsorder values
+  int bseorder;      // for electrostatics
+  int bsporder;      // for polarization
+  int bsdorder;      // for dispersion
+  int bsordermax;    // max of 3 bsorder values
 
-  double aewald;              // current Ewald alpha
-  double aeewald;             // for electrostatics
-  double apewald;             // for polarization
-  double adewald;             // for dispersion
+  double aewald;     // current Ewald alpha
+  double aeewald;    // for electrostatics
+  double apewald;    // for polarization
+  double adewald;    // for dispersion
 
-  double *bsmod1,*bsmod2,*bsmod3;    // B-spline module along abc axes
-                                     // set to max of any nfft1,nfft2,nfft3
+  double *bsmod1, *bsmod2, *bsmod3;    // B-spline module along abc axes
+                                       // set to max of any nfft1,nfft2,nfft3
 
-  double ***thetai1,***thetai2,***thetai3;   // B-spline coeffs along abc axes
-                                             // Nlocal x max bsorder x 4
+  double ***thetai1, ***thetai2, ***thetai3;    // B-spline coeffs along abc axes
+                                                // Nlocal x max bsorder x 4
 
-  int **igrid;       // grid indices for each owned particle, Nlocal x 3
+  int **igrid;    // grid indices for each owned particle, Nlocal x 3
 
-  double **bsbuild;  // used internally in bsplgen, max-bsorder x max-bsorder
-                     // indices ARE flipped vs Fortran
+  double **bsbuild;    // used internally in bsplgen, max-bsorder x max-bsorder
+                       // indices ARE flipped vs Fortran
 
   // Kspace data for induce and polar
 
-  double *qfac;                    // convoulution pre-factors
-  double *gridfft1;                // copy of p_kspace FFT grid
+  double *qfac;        // convoulution pre-factors
+  double *gridfft1;    // copy of p_kspace FFT grid
 
-  double **cmp,**fmp;              // Cartesian and fractional multipoles
-  double **cphi,**fphi;
+  double **cmp, **fmp;    // Cartesian and fractional multipoles
+  double **cphi, **fphi;
 
   // params for current KSpace solve and FFT being worked on
 
-  int nfft1,nfft2,nfft3;   // size of FFT
-  int bsorder;             // stencil size
-  double recip[3][3];      // indices NOT flipped vs Fortran
-  double ctf[10][10];      // indices NOT flipped vs Fortran
-  double ftc[10][10];      // indices NOT flipped vs Fortran
+  int nfft1, nfft2, nfft3;    // size of FFT
+  int bsorder;                // stencil size
+  double recip[3][3];         // indices NOT flipped vs Fortran
+  double ctf[10][10];         // indices NOT flipped vs Fortran
+  double ftc[10][10];         // indices NOT flipped vs Fortran
 
-  class AmoebaConvolution *m_kspace,*p_kspace,*pc_kspace,*d_kspace;
-  class AmoebaConvolution *i_kspace,*ic_kspace;
+  class AmoebaConvolution *m_kspace, *p_kspace, *pc_kspace, *d_kspace;
+  class AmoebaConvolution *i_kspace, *ic_kspace;
 
   // FFT grid size factors
 
-  int nfactors;      // # of factors
-  int *factors;      // list of possible factors (2,3,5)
+  int nfactors;    // # of factors
+  int *factors;    // list of possible factors (2,3,5)
 
   // components of force field
 
   void hal();
 
   void repulsion();
-  void damprep(double, double, double, double, double, double, double, double,
-               int, double, double, double *);
+  void damprep(double, double, double, double, double, double, double, double, int, double, double,
+               double *);
 
   void dispersion();
   void dispersion_real();
@@ -407,10 +398,8 @@ class PairAmoeba : public Pair {
   void grid_disp(double ***);
 
   void kewald();
-  void kewald_parallel(int, int, int, int,
-                       int &, int &, int &, int &, int &, int &,
-                       int &, int &, int &, int &, int &, int &,
-                       int &, int &, int &, int &, int &, int &);
+  void kewald_parallel(int, int, int, int, int &, int &, int &, int &, int &, int &, int &, int &,
+                       int &, int &, int &, int &, int &, int &, int &, int &, int &, int &);
   double ewaldcof(double);
   int factorable(int);
 
@@ -490,12 +479,10 @@ class PairAmoeba : public Pair {
 
   // inline function for neighbor list unmasking
 
-  inline int sbmask15(int j) const {
-    return j >> SBBITS15 & 7;
-  }
+  inline int sbmask15(int j) const { return j >> SBBITS15 & 7; }
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif
diff --git a/src/AMOEBA/pair_hippo.h b/src/AMOEBA/pair_hippo.h
index ac1b65a23a..af54fe071e 100644
--- a/src/AMOEBA/pair_hippo.h
+++ b/src/AMOEBA/pair_hippo.h
@@ -12,9 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #ifdef PAIR_CLASS
-
-PairStyle(hippo,PairHippo)
-
+// clang-format off
+PairStyle(hippo,PairHippo);
+// clang-format on
 #else
 
 #ifndef LMP_PAIR_HIPPO_H
@@ -29,7 +29,7 @@ class PairHippo : public PairAmoeba {
   PairHippo(class LAMMPS *);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

From 81c327edd8a583426eadfc117df4da8143f2079a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 May 2022 11:56:26 -0400
Subject: [PATCH 242/585] add missing override. remove redundant functionality
 and disable warnings differently

this removes an inconsistent overload due to mismatch of arguments
---
 src/DIELECTRIC/pppm_dielectric.cpp      | 25 +++----------------------
 src/DIELECTRIC/pppm_dielectric.h        |  2 --
 src/DIELECTRIC/pppm_disp_dielectric.cpp | 25 +++----------------------
 src/DIELECTRIC/pppm_disp_dielectric.h   |  3 +--
 4 files changed, 7 insertions(+), 48 deletions(-)

diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp
index 7f32a0a3f3..92bd89ebd9 100644
--- a/src/DIELECTRIC/pppm_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_dielectric.cpp
@@ -58,6 +58,9 @@ PPPMDielectric::PPPMDielectric(LAMMPS *_lmp) : PPPM(_lmp)
   phi = nullptr;
   potflag = 0;
 
+  // no warnings about non-neutral systems from qsum_qsq()
+  warn_nonneutral = 2;
+
   avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric");
 }
@@ -463,25 +466,3 @@ void PPPMDielectric::slabcorr()
     efield[i][2] += ffact * eps[i]*(dipole_all - qsum*x[i][2]);
   }
 }
-
-/* ----------------------------------------------------------------------
-   compute qsum,qsqsum,q2 and ignore error/warning if not charge neutral
-   called whenever charges are changed
-------------------------------------------------------------------------- */
-
-void PPPMDielectric::qsum_qsq()
-{
-  const double * const q = atom->q;
-  const int nlocal = atom->nlocal;
-  double qsum_local(0.0), qsqsum_local(0.0);
-
-  for (int i = 0; i < nlocal; i++) {
-    qsum_local += q[i];
-    qsqsum_local += q[i]*q[i];
-  }
-
-  MPI_Allreduce(&qsum_local,&qsum,1,MPI_DOUBLE,MPI_SUM,world);
-  MPI_Allreduce(&qsqsum_local,&qsqsum,1,MPI_DOUBLE,MPI_SUM,world);
-
-  q2 = qsqsum * force->qqrd2e;
-}
diff --git a/src/DIELECTRIC/pppm_dielectric.h b/src/DIELECTRIC/pppm_dielectric.h
index 92a93daa90..96ebdb1524 100644
--- a/src/DIELECTRIC/pppm_dielectric.h
+++ b/src/DIELECTRIC/pppm_dielectric.h
@@ -34,8 +34,6 @@ class PPPMDielectric : public PPPM {
   double *phi;
   int potflag;    // 1/0 if per-atom electrostatic potential phi is needed
 
-  void qsum_qsq();
-
  protected:
   void slabcorr() override;
 
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp
index e525ba7384..d4d84e0f62 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp
@@ -65,6 +65,9 @@ PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp)
 
   mu_flag = 0;
 
+  // no warnings about non-neutral systems from qsum_qsq()
+  warn_nonneutral = 2;
+
   efield = nullptr;
   phi = nullptr;
   potflag = 0;
@@ -837,25 +840,3 @@ double PPPMDispDielectric::memory_usage()
   bytes += nmax * sizeof(double);
   return bytes;
 }
-
-/* ----------------------------------------------------------------------
-   compute qsum,qsqsum,q2 and give error/warning if not charge neutral
-   called initially, when particle count changes, when charges are changed
-------------------------------------------------------------------------- */
-
-void PPPMDispDielectric::qsum_qsq()
-{
-  const double * const q = atom->q;
-  const int nlocal = atom->nlocal;
-  double qsum_local(0.0), qsqsum_local(0.0);
-
-  for (int i = 0; i < nlocal; i++) {
-    qsum_local += q[i];
-    qsqsum_local += q[i]*q[i];
-  }
-
-  MPI_Allreduce(&qsum_local,&qsum,1,MPI_DOUBLE,MPI_SUM,world);
-  MPI_Allreduce(&qsqsum_local,&qsqsum,1,MPI_DOUBLE,MPI_SUM,world);
-
-  q2 = qsqsum * force->qqrd2e;
-}
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.h b/src/DIELECTRIC/pppm_disp_dielectric.h
index b89be02f92..ce20e292aa 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.h
+++ b/src/DIELECTRIC/pppm_disp_dielectric.h
@@ -30,8 +30,7 @@ class PPPMDispDielectric : public PPPMDisp {
   ~PPPMDispDielectric() override;
   double memory_usage() override;
   void compute(int, int) override;
-  void qsum_qsq();
-  void slabcorr(int);
+  void slabcorr(int) override;
 
   double **efield;
   double *phi;

From d4f1b702a26020a43d6a15f0de3abfe4f4d2dd39 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 28 May 2022 10:31:45 -0600
Subject: [PATCH 243/585] Working derivative extraction.

---
 src/ML-SNAP/compute_snap.cpp | 241 ++++++++++++++++++++++++++++-------
 src/ML-SNAP/compute_snap.h   |   2 +
 2 files changed, 200 insertions(+), 43 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 70464420c2..8572f3b8a4 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -238,6 +238,7 @@ ComputeSnap::~ComputeSnap()
     memory->destroy(nneighs);
     memory->destroy(neighsum);
     memory->destroy(icounter);
+    memory->destroy(dbiri);
   }
 }
 
@@ -354,10 +355,11 @@ void ComputeSnap::compute_array()
   //printf("----- NEIGHMASK: %d\n", NEIGHMASK);
   int ninside;
   int numneigh_sum = 0;
+  int dbirj_row_indx;
   for (int ii = 0; ii < inum; ii++) {
     int irow = 0;
     if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
-    printf("----- ii, ilist, itag, irow: %d %d %d %d\n", ii, ilist[ii] & NEIGHMASK, atom->tag[ilist[ii]], irow);
+    printf("----- i, itag: %d %d\n", ilist[ii] & NEIGHMASK, atom->tag[ilist[ii]]);
     const int i = ilist[ii];
     //printf("----- ii, i: %d %d\n", ii, i);
     //printf("----- mask[i] groupbit: %d %d\n", mask[i], groupbit);
@@ -450,9 +452,14 @@ void ComputeSnap::compute_array()
         icounter starts at zero and ends at (nneighs[j]-1).
         */
         //icounter[atom->tag[j]-1] += 1;
-        int dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
-        printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
-        icounter[atom->tag[j]-1] += 1;
+        if (dbirjflag){
+          dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
+          printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
+          icounter[atom->tag[j]-1] += 1;
+        }
+        //int dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
+        //printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
+        //icounter[atom->tag[j]-1] += 1;
         /*
         j is an atom index starting from 0.
         Use atom->tag[j] to get the atom in the box (index starts at 1).
@@ -507,8 +514,12 @@ void ComputeSnap::compute_array()
             dbirj[dbirj_row_indx+0][icoeff] = snaptr->dblist[icoeff][0];
             dbirj[dbirj_row_indx+1][icoeff] = snaptr->dblist[icoeff][1];
             dbirj[dbirj_row_indx+2][icoeff] = snaptr->dblist[icoeff][2];
+            // Accumulate dBi/dRi = sum (-dBi/dRj) for neighbors j of if i.
+            dbiri[3*(atom->tag[i]-1)+0][icoeff] -= snaptr->dblist[icoeff][0];
+            dbiri[3*(atom->tag[i]-1)+1][icoeff] -= snaptr->dblist[icoeff][1];
+            dbiri[3*(atom->tag[i]-1)+2][icoeff] -= snaptr->dblist[icoeff][2];
           }
-          
+
         }
 
         if (quadraticflag) {
@@ -588,56 +599,185 @@ void ComputeSnap::compute_array()
     numneigh_sum += ninside;
   } // for (int ii = 0; ii < inum; ii++)
 
+  printf("`-`-`-` snap[50][6]: %f\n", snap[50][6]);
+
   // Check icounter.
+  /*
   for (int ii = 0; ii < inum; ii++) {
     const int i = ilist[ii];
     if (mask[i] & groupbit) {
       printf("icounter[i]: %d\n", icounter[i]);
     }
   }
+  */
 
-  //printf("----- Accumulate bispecturm force contributions to global array.\n");
-  // accumulate bispectrum force contributions to global array
-  //printf("----- ntotal, nmax, natoms: %d %d %d\n", ntotal, nmax, atom->natoms);
-  for (int itype = 0; itype < atom->ntypes; itype++) {
-    const int typeoffset_local = ndims_peratom*nperdim*itype;
-    const int typeoffset_global = nperdim*itype;
-    //printf("----- nperdim: %d\n", nperdim);
-    /*nperdim = ncoeff set previsouly*/
-    for (int icoeff = 0; icoeff < nperdim; icoeff++) {
-      //printf("-----   icoeff: %d\n", icoeff);
-      for (int i = 0; i < ntotal; i++) {
-        double *snadi = snap_peratom[i]+typeoffset_local;
-        int iglobal = atom->tag[i];
-        if (icoeff==4){
-          if ( (snadi[icoeff] != 0.0) || (snadi[icoeff+yoffset] != 0.0) || (snadi[icoeff+zoffset] != 0.0) ){
-            //printf("%d %d %f %f %f\n", i, iglobal, snadi[icoeff], snadi[icoeff+yoffset], snadi[icoeff+zoffset]);
+  // Sum all the derivatives we calculated to check usual compute snap output.
+  if (dbirjflag){
+    fh_d = fopen("DEBUG", "w");
+    int row_indx=0;
+    for (int ii=0; ii<inum; ii++){
+      for (int a=0; a<3; a++){
+        for (int k=0; k<ncoeff; k++){
+          //double sumx = 0.0;
+          //double sumy = 0.0;
+          //double sumz = 0.0;
+          double sum=0.0;
+          for (int jj=0; jj<nneighs[ii]; jj++){
+            row_indx=3*neighsum[ii]+3*jj;
+            //sumx+=dbirj[row_indx+a][k];
+            //sumy+=dbirj[row_indx+1][k];
+            //sumz+=dbirj[row_indx+2][k];
+            sum+=dbirj[row_indx+a][k];
           }
+          // Add dBi/dRi
+          //sumx+=dbiri[3*ii+0][k];
+          //sumy+=dbiri[3*ii+1][k];
+          //sumz+=dbiri[3*ii+2][k];
+          sum+=dbiri[3*ii+a][k];
+          //printf("%d %f %f %f\n", ii, sumx, sumy, sumz);
+          fprintf(fh_d, "%f ", sum);
+        }
+        fprintf(fh_d, "\n");
+
+      }
+      /*
+      for (int k=0; k<ncoeff; k++){
+        double sumx = 0.0;
+        double sumy = 0.0;
+        double sumz = 0.0;
+        for (int jj=0; jj<nneighs[ii]; jj++){
+          row_indx=3*neighsum[ii]+3*jj;
+          sumx+=dbirj[row_indx+0][k];
+          sumy+=dbirj[row_indx+1][k];
+          sumz+=dbirj[row_indx+2][k];
+        }
+        // Add dBi/dRi
+        sumx+=dbiri[3*ii+0][k];
+        sumy+=dbiri[3*ii+1][k];
+        sumz+=dbiri[3*ii+2][k];
+        printf("%d %f %f %f\n", ii, sumx, sumy, sumz);
+      }
+      */
+      /*
+      double sumx = 0.0;
+      double sumy = 0.0;
+      double sumz = 0.0;
+      for (int jj=0; jj<nneighs[ii]; jj++){
+        row_indx=3*neighsum[ii]+3*jj;
+        sumx+=dbirj[row_indx+0][4];
+        sumy+=dbirj[row_indx+1][4];
+        sumz+=dbirj[row_indx+2][4];
+      }
+      // Add dBi/dRi
+      sumx+=dbiri[3*ii+0][4];
+      sumy+=dbiri[3*ii+1][4];
+      sumz+=dbiri[3*ii+2][4];
+      printf("%d %f %f %f\n", ii, sumx, sumy, sumz);
+      */
+    }
+    fclose(fh_d);
+  }
+
+  if (dbirjflag){
+
+    printf("ntypes: %d\n", atom->ntypes);
+    //for (int itype = 0; itype < atom->ntypes; itype++) {
+    for (int itype=0; itype<1; itype++){
+      const int typeoffset_local = ndims_peratom*nperdim*itype;
+      const int typeoffset_global = nperdim*itype;
+      //printf("----- nperdim: %d\n", nperdim);
+      /*nperdim = ncoeff set previsouly*/
+      for (int icoeff = 0; icoeff < nperdim; icoeff++) {
+        //printf("-----   icoeff: %d\n", icoeff);
+        for (int i = 0; i < atom->nlocal; i++) {
+            //printf("i: %d\n", i);
+
+
+            for (int jj=0; jj<nneighs[i]; jj++){
+              //printf("  jj: %d\n", jj);
+              int dbirj_row_indx = 3*neighsum[atom->tag[i]-1] + 3*jj;
+              int irow = dbirj_row_indx+bik_rows;
+              //printf("  row_indx, irow: %d %d\n", dbirj_row_indx, irow);
+              snap[irow++][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+0][icoeff];
+              //printf("    irow: %d\n", irow);
+              snap[irow++][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+1][icoeff];
+              //printf("    irow: %d\n", irow);
+              snap[irow][icoeff+typeoffset_global]   += dbirj[dbirj_row_indx+2][icoeff];
+            }
+
+
+            //int dbirj_row_indx = 3*neighsum[atom->tag[i]-1] + 3*icounter[atom->tag[i]-1];
+            //printf("  row_indx: %d\n", dbirj_row_indx);
+
+          /*
+          double *snadi = snap_peratom[i]+typeoffset_local;
+          int iglobal = atom->tag[i];
+          if (icoeff==4){
+            if ( (snadi[icoeff] != 0.0) || (snadi[icoeff+yoffset] != 0.0) || (snadi[icoeff+zoffset] != 0.0) ){
+              //printf("%d %d %f %f %f\n", i, iglobal, snadi[icoeff], snadi[icoeff+yoffset], snadi[icoeff+zoffset]);
+            }
+          }
+          int irow = 3*(iglobal-1)+bik_rows;
+          //printf("-----     snadi[icoeff]: %f\n", snadi[icoeff]);
+          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff];
+          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
+          snap[irow][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
+          */
+        }
+      }
+    }
+
+  }
+
+  else{
+    //printf("----- Accumulate bispecturm force contributions to global array.\n");
+    // accumulate bispectrum force contributions to global array
+    //printf("----- ntotal, nmax, natoms: %d %d %d\n", ntotal, nmax, atom->natoms);
+    for (int itype = 0; itype < atom->ntypes; itype++) {
+      const int typeoffset_local = ndims_peratom*nperdim*itype;
+      const int typeoffset_global = nperdim*itype;
+      //printf("----- nperdim: %d\n", nperdim);
+      /*nperdim = ncoeff set previsouly*/
+      for (int icoeff = 0; icoeff < nperdim; icoeff++) {
+        //printf("-----   icoeff: %d\n", icoeff);
+        for (int i = 0; i < ntotal; i++) {
+          double *snadi = snap_peratom[i]+typeoffset_local;
+          int iglobal = atom->tag[i];
+          if (icoeff==4){
+            if ( (snadi[icoeff] != 0.0) || (snadi[icoeff+yoffset] != 0.0) || (snadi[icoeff+zoffset] != 0.0) ){
+              //printf("%d %d %f %f %f\n", i, iglobal, snadi[icoeff], snadi[icoeff+yoffset], snadi[icoeff+zoffset]);
+            }
+          }
+          int irow = 3*(iglobal-1)+bik_rows;
+          //printf("-----     snadi[icoeff]: %f\n", snadi[icoeff]);
+          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff];
+          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
+          snap[irow][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
         }
-        int irow = 3*(iglobal-1)+bik_rows;
-        //printf("-----     snadi[icoeff]: %f\n", snadi[icoeff]);
-        snap[irow++][icoeff+typeoffset_global] += snadi[icoeff];
-        snap[irow++][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
-        snap[irow][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
       }
     }
   }
 
+printf("`-`-`-` snap[50][6]: %f\n", snap[50][6]);
   //printf("----- Accumulate forces to global array.\n");
   /*
   These are the last columns.
   */
  // accumulate forces to global array
+ if (dbirjflag){
 
-  for (int i = 0; i < atom->nlocal; i++) {
-    int iglobal = atom->tag[i];
-    int irow = 3*(iglobal-1)+bik_rows;
-    //printf("---- irow: %d\n", irow);
-    snap[irow++][lastcol] = atom->f[i][0];
-    //printf("---- irow: %d\n", irow);
-    snap[irow++][lastcol] = atom->f[i][1];
-    //printf("---- irow: %d\n", irow);
-    snap[irow][lastcol] = atom->f[i][2];
+ }
+ else{
+    for (int i = 0; i < atom->nlocal; i++) {
+      int iglobal = atom->tag[i];
+      int irow = 3*(iglobal-1)+bik_rows;
+      //printf("---- irow: %d\n", irow);
+      snap[irow++][lastcol] = atom->f[i][0];
+      //printf("---- irow: %d\n", irow);
+      snap[irow++][lastcol] = atom->f[i][1];
+      //printf("---- irow: %d\n", irow);
+      snap[irow][lastcol] = atom->f[i][2];
+    }
   }
 
   // accumulate bispectrum virial contributions to global array
@@ -645,9 +785,9 @@ void ComputeSnap::compute_array()
   dbdotr_compute();
 
   // sum up over all processes
-
+printf("`-`-`-` snap[50][6]: %f\n", snap[50][6]);
+printf("`-`-`-` snapall[50][6]: %f\n", snapall[50][6]);
   MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
-
   // assign energy to last column
   for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
   int irow = 0;
@@ -679,7 +819,15 @@ void ComputeSnap::compute_array()
 void ComputeSnap::dbdotr_compute()
 {
   double **x = atom->x;
-  int irow0 = bik_rows+ndims_force*natoms;
+
+  int irow0;
+  if (dbirjflag){
+    irow0 = bik_rows+dbirj_rows;
+  }
+  else{
+    irow0 = bik_rows+ndims_force*natoms;
+  }
+  //int irow0 = bik_rows+ndims_force*natoms;
 
   // sum over bispectrum contributions to forces
   // on all particles including ghosts
@@ -713,8 +861,8 @@ void ComputeSnap::get_dbirj_length()
 {
   // invoke full neighbor list (will copy or build if necessary)
   neighbor->build_one(list);
-  //memory->destroy(snap);
-  //memory->destroy(snapall);
+  memory->destroy(snap);
+  memory->destroy(snapall);
   dbirj_rows = 0;
   const int inum = list->inum;
   const int* const ilist = list->ilist;
@@ -727,6 +875,12 @@ void ComputeSnap::get_dbirj_length()
   memory->create(neighsum, inum, "snap:neighsum");
   memory->create(nneighs, inum, "snap:nneighs");
   memory->create(icounter, inum, "snap:icounter");
+  memory->create(dbiri, 3*inum,ncoeff, "snap:dbiri");
+  for (int ii=0; ii<inum; ii++){
+    for (int icoeff=0; icoeff<ncoeff; icoeff++){
+      dbiri[ii][icoeff]=0.0;
+    }
+  }
   for (int ii = 0; ii < inum; ii++) {
     const int i = ilist[ii];
     if (mask[i] & groupbit) {
@@ -781,6 +935,7 @@ void ComputeSnap::get_dbirj_length()
             neighsum[i] += nneighs[j];
           }
         }
+        //neighsum[i] += 1; // Add 1 for the self term dBi/dRi
       }
     }
     //printf("%d\n", neighsum[i]);
@@ -788,16 +943,16 @@ void ComputeSnap::get_dbirj_length()
 
   memory->create(dbirj, dbirj_rows, ncoeff, "snap:dbirj");
   // Set size array rows which now depends on dbirj_rows.
-  //size_array_rows = bik_rows+dbirj_rows+ndims_virial;
+  size_array_rows = bik_rows+dbirj_rows+ndims_virial;
   //printf("----- dbirj_rows: %d\n", dbirj_rows);
   //printf("----- end of dbirj length.\n");
-  /*
+
   memory->create(snap,size_array_rows,size_array_cols,
                  "snap:snap");
   memory->create(snapall,size_array_rows,size_array_cols,
                  "snap:snapall");
   array = snapall;
-  */
+
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index d077b8f463..3b03512efc 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -35,6 +35,7 @@ class ComputeSnap : public Compute {
   double memory_usage() override;
 
  private:
+  FILE * fh_d;
   int natoms, nmax, size_peratom, lastcol;
   int ncoeff, nperdim, yoffset, zoffset;
   int ndims_peratom, ndims_force, ndims_virial;
@@ -57,6 +58,7 @@ class ComputeSnap : public Compute {
   //int bik_rows;
   int bikflag, bik_rows, dbirjflag, dbirj_rows;
   double **dbirj;
+  double **dbiri; // dBi/dRi = sum(-dBi/dRj) over neighbors j
   int *nneighs; // number of neighs inside the snap cutoff.
   int *neighsum;
   int *icounter; // counting atoms i for each j.

From 4c36c79652bffb8cb7e016ecafb27fa15b4d866e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 May 2022 15:03:26 -0400
Subject: [PATCH 244/585] remove feature for automatic jpeg/png/zlib library
 download and build

this is a post-stable feature and would require a general rewrite of offline processing
---
 cmake/CMakeLists.txt                  | 58 +++------------------------
 cmake/Modules/LAMMPSUtils.cmake       | 17 --------
 cmake/Modules/Packages/COMPRESS.cmake |  8 +---
 cmake/presets/windows.cmake           |  1 -
 doc/src/Build_settings.rst            | 13 +++---
 5 files changed, 11 insertions(+), 86 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 34b5f1344e..2566497c0e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -421,55 +421,9 @@ endif()
 # tweak jpeg library names to avoid linker errors with MinGW cross-compilation
 set(JPEG_NAMES libjpeg libjpeg-62)
 find_package(JPEG QUIET)
-find_package(PNG QUIET)
-find_package(ZLIB QUIET)
-
-check_for_internet_connection(HAVE_INTERNET)
-
-# if we have a working internet connection. download and build missing libs
-if(HAVE_INTERNET AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
-  include(ExternalCMakeProject)
-  if(NOT JPEG_FOUND)
-    set(LIBJPEG_URL https://sourceforge.net/projects/libjpeg-turbo/files/2.1.3/libjpeg-turbo-2.1.3.tar.gz)
-    set(LIBJPEG_MD5 85244dedeaf06f636a9e7ddea6d236d8)
-    mark_as_advanced(LIBJPEG_URL)
-    mark_as_advanced(LIBJPEG_MD5)
-    ExternalCmakeProject(libjpeg ${LIBJPEG_URL} ${LIBJPEG_MD5} libjpeg-turbo . CMakeLists.jpeg)
-    add_library(JPEG::JPEG ALIAS jpeg-static)
-    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-src")
-    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-build")
-    set(JPEG_FOUND TRUE)
-  endif()
-  if(NOT ZLIB_FOUND)
-    set(LIBZ_URL http://prdownloads.sourceforge.net/libpng/zlib-1.2.11.tar.gz)
-    set(LIBZ_MD5 1c9f62f0778697a09d36121ead88e08e)
-    mark_as_advanced(LIBZ_URL)
-    mark_as_advanced(LIBZ_MD5)
-    ExternalCmakeProject(libz ${LIBZ_URL} ${LIBZ_MD5} zlib . CMakeLists.zlib)
-    add_library(ZLIB::ZLIB ALIAS zlibstatic)
-    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-src")
-    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-build")
-    set(ZLIB_FOUND TRUE)
-    set(ZLIB_INCLUDE_DIR "${CMAKE_BINARY_DIR}/_deps/libz-src;${CMAKE_BINARY_DIR}/_deps/libz-build")
-  endif()
-  if(NOT PNG_FOUND)
-    set(LIBPNG_URL http://prdownloads.sourceforge.net/libpng/libpng-1.6.37.tar.gz)
-    set(LIBPNG_MD5 6c7519f6c75939efa0ed3053197abd54)
-    mark_as_advanced(LIBPNG_URL)
-    mark_as_advanced(LIBPNG_MD5)
-    ExternalCmakeProject(libpng ${LIBPNG_URL} ${LIBPNG_MD5} libpng . CMakeLists.png)
-    add_library(PNG::PNG ALIAS png_static)
-    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-src")
-    target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-build")
-    set(PNG_FOUND TRUE)
-  endif()
-endif()
-
 option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND})
 if(WITH_JPEG)
-  if(NOT JPEG_FOUND)
-    find_package(JPEG REQUIRED)
-  endif() 
+  find_package(JPEG REQUIRED)
   target_compile_definitions(lammps PRIVATE -DLAMMPS_JPEG)
   if(CMAKE_VERSION VERSION_LESS 3.12)
     target_include_directories(lammps PRIVATE ${JPEG_INCLUDE_DIRS})
@@ -479,18 +433,16 @@ if(WITH_JPEG)
   endif()
 endif()
 
+find_package(PNG QUIET)
+find_package(ZLIB QUIET)
 if(PNG_FOUND AND ZLIB_FOUND)
   option(WITH_PNG "Enable PNG support" ON)
 else()
   option(WITH_PNG "Enable PNG support" OFF)
 endif()
 if(WITH_PNG)
-  if(NOT PNG_FOUND)
-    find_package(PNG REQUIRED)
-  endif()
-  if(NOT ZLIB_FOUND)
-    find_package(ZLIB REQUIRED)
-  endif()
+  find_package(PNG REQUIRED)
+  find_package(ZLIB REQUIRED)
   target_link_libraries(lammps PRIVATE PNG::PNG ZLIB::ZLIB)
   target_compile_definitions(lammps PRIVATE -DLAMMPS_PNG)
 endif()
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index a6df81fa42..943c3d851e 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -105,23 +105,6 @@ function(FetchPotentials pkgfolder potfolder)
   endif()
 endfunction(FetchPotentials)
 
-# Check and record if we have a working internet connection
-function(check_for_internet_connection variable)
-  message("Checking internet connection... ")
-  if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (NOT CMAKE_CROSSCOMPILING))
-    execute_process(COMMAND ping www.google.com -n 2
-      OUTPUT_QUIET ERROR_QUIET RESULT_VARIABLE PING_STATUS)
-  else()
-    execute_process(COMMAND ping www.google.com -c 2
-      OUTPUT_QUIET ERROR_QUIET RESULT_VARIABLE PING_STATUS)
-  endif()
-  if(PING_STATUS EQUAL 0)
-    set(${variable} TRUE PARENT_SCOPE)
-  else()
-    set(${variable} FALSE PARENT_SCOPE)
-  endif()
-endfunction(check_for_internet_connection)
-
 # set CMAKE_LINUX_DISTRO and CMAKE_DISTRO_VERSION on Linux
 if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND (EXISTS /etc/os-release))
   file(STRINGS /etc/os-release distro REGEX "^NAME=")
diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake
index 363ee5b79a..bdcf1aa3f8 100644
--- a/cmake/Modules/Packages/COMPRESS.cmake
+++ b/cmake/Modules/Packages/COMPRESS.cmake
@@ -1,10 +1,4 @@
-if(NOT ZLIB_FOUND)
-  find_package(ZLIB)
-  if(NOT ZLIB_FOUND)
-    message(WARNING "zlib library not found skipping COMPRESS package")
-    return()
-  endif()
-endif()
+find_package(ZLIB REQUIRED)
 target_link_libraries(lammps PRIVATE ZLIB::ZLIB)
 
 find_package(PkgConfig QUIET)
diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake
index 5a3ac217f1..ce5387cef9 100644
--- a/cmake/presets/windows.cmake
+++ b/cmake/presets/windows.cmake
@@ -9,7 +9,6 @@ set(WIN_PACKAGES
   CLASS2
   COLLOID
   COLVARS
-  COMPRESS
   CORESHELL
   DIELECTRIC
   DIFFRACTION
diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst
index bdae796bae..7e627a052f 100644
--- a/doc/src/Build_settings.rst
+++ b/doc/src/Build_settings.rst
@@ -297,15 +297,15 @@ requires the following settings:
       .. code-block:: bash
 
          -D WITH_JPEG=value      # yes or no
-                                 # default = yes
+                                 # default = yes if CMake finds JPEG files, else no
          -D WITH_PNG=value       # yes or no
-                                 # default = yes
+                                 # default = yes if CMake finds PNG and ZLIB files, else no
          -D WITH_FFMPEG=value    # yes or no
                                  # default = yes if CMake can find ffmpeg, else no
 
-      Usually these settings are all that is needed.  If those libraries
-      or executables are installed but CMake cannot find the graphics header,
-      library, or executable files, you can set these variables accordingly:
+      Usually these settings are all that is needed.  If CMake cannot
+      find the graphics header, library, executable files, you can set
+      these variables:
 
       .. code-block:: bash
 
@@ -317,9 +317,6 @@ requires the following settings:
          -D ZLIB_LIBRARY=path        # path to libz.a (.so) file
          -D FFMPEG_EXECUTABLE=path   # path to ffmpeg executable
 
-      Otherwise, CMake will attempt to download, build, and link with
-      jpeg, png, and zlib libraries statically from source code.
-
    .. tab:: Traditional make
 
       .. code-block:: make

From 5318ce9b7440eeea99423b3e8bec3425330f8db1 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 28 May 2022 20:08:58 -0600
Subject: [PATCH 245/585] compute snapneigh gets atom and neighbor indices

---
 src/ML-SNAP/compute_snap.cpp      |  18 +-
 src/ML-SNAP/compute_snapneigh.cpp | 537 ++++++++++++++++++++++++++++++
 src/ML-SNAP/compute_snapneigh.h   |  73 ++++
 3 files changed, 619 insertions(+), 9 deletions(-)
 create mode 100644 src/ML-SNAP/compute_snapneigh.cpp
 create mode 100644 src/ML-SNAP/compute_snapneigh.h

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 8572f3b8a4..d0e4d67578 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -303,11 +303,13 @@ void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeSnap::compute_array()
 {
+
   if (dbirjflag){
     printf("----- dbirjflag true.\n");
     get_dbirj_length();
     printf("----- got dbirj_length\n");
   }
+
   printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
   //else{
   int ntotal = atom->nlocal + atom->nghost;
@@ -599,7 +601,8 @@ void ComputeSnap::compute_array()
     numneigh_sum += ninside;
   } // for (int ii = 0; ii < inum; ii++)
 
-  printf("`-`-`-` snap[50][6]: %f\n", snap[50][6]);
+  printf("----- bik_rows: %d\n", bik_rows);
+  printf("----- bikflag: %d\n", bikflag);
 
   // Check icounter.
   /*
@@ -680,7 +683,7 @@ void ComputeSnap::compute_array()
 
   if (dbirjflag){
 
-    printf("ntypes: %d\n", atom->ntypes);
+    //printf("ntypes: %d\n", atom->ntypes);
     //for (int itype = 0; itype < atom->ntypes; itype++) {
     for (int itype=0; itype<1; itype++){
       const int typeoffset_local = ndims_peratom*nperdim*itype;
@@ -758,7 +761,6 @@ void ComputeSnap::compute_array()
     }
   }
 
-printf("`-`-`-` snap[50][6]: %f\n", snap[50][6]);
   //printf("----- Accumulate forces to global array.\n");
   /*
   These are the last columns.
@@ -861,8 +863,8 @@ void ComputeSnap::get_dbirj_length()
 {
   // invoke full neighbor list (will copy or build if necessary)
   neighbor->build_one(list);
-  memory->destroy(snap);
-  memory->destroy(snapall);
+  //memory->destroy(snap);
+  //memory->destroy(snapall);
   dbirj_rows = 0;
   const int inum = list->inum;
   const int* const ilist = list->ilist;
@@ -947,10 +949,8 @@ void ComputeSnap::get_dbirj_length()
   //printf("----- dbirj_rows: %d\n", dbirj_rows);
   //printf("----- end of dbirj length.\n");
 
-  memory->create(snap,size_array_rows,size_array_cols,
-                 "snap:snap");
-  memory->create(snapall,size_array_rows,size_array_cols,
-                 "snap:snapall");
+  memory->create(snap,size_array_rows,size_array_cols, "snap:snap");
+  memory->create(snapall,size_array_rows,size_array_cols, "snap:snapall");
   array = snapall;
 
 }
diff --git a/src/ML-SNAP/compute_snapneigh.cpp b/src/ML-SNAP/compute_snapneigh.cpp
new file mode 100644
index 0000000000..dd6146e154
--- /dev/null
+++ b/src/ML-SNAP/compute_snapneigh.cpp
@@ -0,0 +1,537 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_snapneigh.h"
+
+#include "sna.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "force.h"
+#include "pair.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+enum{SCALAR,VECTOR,ARRAY};
+
+ComputeSnapneigh::ComputeSnapneigh(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), radelem(nullptr), wjelem(nullptr),
+  sinnerelem(nullptr), dinnerelem(nullptr)
+{
+
+  array_flag = 1;
+  //vector_flag = 1;
+  extarray = 0;
+
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+
+  int ntypes = atom->ntypes;
+  int nargmin = 6+2*ntypes;
+
+  if (narg < nargmin) error->all(FLERR,"Illegal compute snap command");
+
+  // default values
+
+  rmin0 = 0.0;
+  switchflag = 1;
+  bzeroflag = 1;
+  quadraticflag = 0;
+  bikflag = 0;
+  dbirjflag = 0;
+  chemflag = 0;
+  bnormflag = 0;
+  wselfallflag = 0;
+  switchinnerflag = 0;
+  nelements = 1;
+
+  // process required arguments
+
+  memory->create(radelem,ntypes+1,"snapneigh:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem,ntypes+1,"snapneigh:wjelem");
+  rcutfac = atof(arg[3]);
+  rfac0 = atof(arg[4]);
+  twojmax = atoi(arg[5]);
+  for (int i = 0; i < ntypes; i++)
+    radelem[i+1] = atof(arg[6+i]);
+  for (int i = 0; i < ntypes; i++)
+    wjelem[i+1] = atof(arg[6+ntypes+i]);
+
+  // construct cutsq
+
+  double cut;
+  cutmax = 0.0;
+  memory->create(cutsq,ntypes+1,ntypes+1,"snapneigh:cutsq");
+  for (int i = 1; i <= ntypes; i++) {
+    cut = 2.0*radelem[i]*rcutfac;
+    printf("cut: %f\n", cut);
+    if (cut > cutmax) cutmax = cut;
+    cutsq[i][i] = cut*cut;
+    for (int j = i+1; j <= ntypes; j++) {
+      cut = (radelem[i]+radelem[j])*rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    }
+  }
+
+  // set local input checks
+
+  int sinnerflag = 0;
+  int dinnerflag = 0;
+
+  // process optional args
+
+  int iarg = nargmin;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"rmin0") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      rmin0 = atof(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      bzeroflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"switchflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      switchflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      quadraticflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"chem") == 0) {
+      if (iarg+2+ntypes > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      chemflag = 1;
+      memory->create(map,ntypes+1,"compute_snapneigh:map");
+      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      for (int i = 0; i < ntypes; i++) {
+        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
+        if (jelem < 0 || jelem >= nelements)
+          error->all(FLERR,"Illegal compute snap command");
+        map[i+1] = jelem;
+      }
+      iarg += 2+ntypes;
+    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      bnormflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      wselfallflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"bikflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      bikflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"dbirjflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      dbirjflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      switchinnerflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"sinner") == 0) {
+      iarg++;
+      if (iarg+ntypes > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      memory->create(sinnerelem,ntypes+1,"snapneigh:sinnerelem");
+      for (int i = 0; i < ntypes; i++)
+        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+      sinnerflag = 1;
+      iarg += ntypes;
+    } else if (strcmp(arg[iarg],"dinner") == 0) {
+      iarg++;
+      if (iarg+ntypes > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      memory->create(dinnerelem,ntypes+1,"snapneigh:dinnerelem");
+      for (int i = 0; i < ntypes; i++)
+        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+      dinnerflag = 1;
+      iarg += ntypes;
+    } else error->all(FLERR,"Illegal compute snap command");
+  }
+
+  if (switchinnerflag && !(sinnerflag && dinnerflag))
+    error->all(FLERR,"Illegal compute snap command: switchinnerflag = 1, missing sinner/dinner keyword");
+
+  if (!switchinnerflag && (sinnerflag || dinnerflag))
+    error->all(FLERR,"Illegal compute snap command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+
+  /*
+  snaptr = new SNA(lmp, rfac0, twojmax,
+                   rmin0, switchflag, bzeroflag,
+                   chemflag, bnormflag, wselfallflag,
+                   nelements, switchinnerflag);
+  */
+
+  //ncoeff = snaptr->ncoeff;
+  nperdim = ncoeff;
+  if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2;
+  ndims_force = 3;
+  ndims_virial = 6;
+  yoffset = nperdim;
+  zoffset = 2*nperdim;
+  natoms = atom->natoms;
+  bik_rows = 1;
+  if (bikflag) bik_rows = natoms;
+  //size_array_rows = bik_rows+ndims_force*natoms+ndims_virial;
+  dbirj_rows = ndims_force*natoms;
+  size_array_rows = bik_rows+dbirj_rows+ndims_virial;
+  size_array_cols = nperdim*atom->ntypes+1;
+  lastcol = size_array_cols-1;
+
+  ndims_peratom = ndims_force;
+  size_peratom = ndims_peratom*nperdim*atom->ntypes;
+
+  nmax = 0;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeSnapneigh::~ComputeSnapneigh()
+{
+
+  memory->destroy(neighs);
+  memory->destroy(radelem);
+  memory->destroy(wjelem);
+  memory->destroy(cutsq);
+  //delete snaptr;
+
+  if (chemflag) memory->destroy(map);
+
+  if (switchinnerflag) {
+    memory->destroy(sinnerelem);
+    memory->destroy(dinnerelem);
+  }
+
+  if (dbirjflag){
+    printf("dbirj_rows: %d\n", dbirj_rows);
+    memory->destroy(dbirj);
+    memory->destroy(nneighs);
+    memory->destroy(neighsum);
+    memory->destroy(icounter);
+    memory->destroy(dbiri);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSnapneigh::init()
+{
+  if (force->pair == nullptr)
+    error->all(FLERR,"Compute snap requires a pair style be defined");
+
+  if (cutmax > force->pair->cutforce){
+    //printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
+    error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff");
+  }
+
+  // need an occasional full neighbor list
+
+  neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
+
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSnapneigh::init_list(int /*id*/, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSnapneigh::compute_array()
+{
+
+  if (dbirjflag){
+    printf("----- dbirjflag true.\n");
+    get_dbirj_length();
+    printf("----- got dbirj_length\n");
+  }
+
+  printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
+  //else{
+  int ntotal = atom->nlocal + atom->nghost;
+
+  invoked_array = update->ntimestep;
+
+  // invoke full neighbor list (will copy or build if necessary)
+  neighbor->build_one(list);
+
+  const int inum = list->inum;
+  const int* const ilist = list->ilist;
+  const int* const numneigh = list->numneigh;
+  int** const firstneigh = list->firstneigh;
+  int * const type = atom->type;
+
+  // compute sna derivatives for each atom in group
+  // use full neighbor list to count atoms less than cutoff
+
+  double** const x = atom->x;
+  const int* const mask = atom->mask;
+  //printf("----- inum: %d\n", inum);
+  //printf("----- NEIGHMASK: %d\n", NEIGHMASK);
+  int ninside;
+  int numneigh_sum = 0;
+  int dbirj_row_indx;
+  for (int ii = 0; ii < inum; ii++) {
+    int irow = 0;
+    if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
+    //printf("----- i, itag: %d %d\n", ilist[ii] & NEIGHMASK, atom->tag[ilist[ii]]);
+    const int i = ilist[ii];
+    //printf("----- ii, i: %d %d\n", ii, i);
+    //printf("----- mask[i] groupbit: %d %d\n", mask[i], groupbit);
+    if (mask[i] & groupbit) {
+
+      const double xtmp = x[i][0];
+      const double ytmp = x[i][1];
+      const double ztmp = x[i][2];
+      const int itype = type[i];
+      int ielem = 0;
+      if (chemflag)
+        ielem = map[itype];
+      const double radi = radelem[itype];
+      const int* const jlist = firstneigh[i];
+      const int jnum = numneigh[i];
+      const int typeoffset_local = ndims_peratom*nperdim*(itype-1);
+      const int typeoffset_global = nperdim*(itype-1);
+
+      // insure rij, inside, and typej  are of size jnum
+
+      //snaptr->grow_rij(jnum);
+
+      // rij[][3] = displacements between atom I and those neighbors
+      // inside = indices of neighbors of I within cutoff
+      // typej = types of neighbors of I within cutoff
+      // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
+
+      /*
+      This loop assigns quantities in snaptr.
+      snaptr is a SNA class instance, see sna.h
+
+      */
+      //int ninside = 0;
+      ninside=0;
+      for (int jj = 0; jj < jnum; jj++) {
+        int j = jlist[jj];
+        j &= NEIGHMASK;
+
+        const double delx = x[j][0] - xtmp;
+        const double dely = x[j][1] - ytmp;
+        const double delz = x[j][2] - ztmp;
+        const double rsq = delx*delx + dely*dely + delz*delz;
+        int jtype = type[j];
+        int jelem = 0;
+        if (chemflag)
+          jelem = map[jtype];
+        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
+          if (dbirjflag){
+            dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
+            //printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
+            icounter[atom->tag[j]-1] += 1;
+
+            neighs[dbirj_row_indx+0][0] = atom->tag[i];
+            neighs[dbirj_row_indx+1][0] = atom->tag[i];
+            neighs[dbirj_row_indx+2][0] = atom->tag[i];
+
+            neighs[dbirj_row_indx+0][1] = atom->tag[j];
+            neighs[dbirj_row_indx+1][1] = atom->tag[j];
+            neighs[dbirj_row_indx+2][1] = atom->tag[j];
+          }
+        }
+      }
+
+      // for (int jj = 0; jj < ninside; jj++)
+      //printf("---- irow after jj loop: %d\n", irow);
+
+    }
+
+    numneigh_sum += ninside;
+  } // for (int ii = 0; ii < inum; ii++)
+
+
+  // Check icounter.
+  /*
+  for (int ii = 0; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit) {
+      printf("icounter[i]: %d\n", icounter[i]);
+    }
+  }
+  */
+
+
+  // sum up over all processes
+  // I'll need to do something like this...
+  /*
+  MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
+  // assign energy to last column
+  for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
+  int irow = 0;
+  double reference_energy = c_pe->compute_scalar();
+  snapall[irow][lastcol] = reference_energy;
+  */
+
+
+  for (int i=0; i<dbirj_rows; i++){
+    printf("----- %d: %f %f\n", i, array[i][0], array[i][1]);
+  }
+
+  //printf("vector[0]: %d\n", vector[0]);
+  printf("----- End of compute snapneigh.\n");
+
+}
+
+/* ----------------------------------------------------------------------
+   compute dbirj length
+------------------------------------------------------------------------- */
+
+void ComputeSnapneigh::get_dbirj_length()
+{
+  // invoke full neighbor list (will copy or build if necessary)
+  neighbor->build_one(list);
+  dbirj_rows = 0;
+  const int inum = list->inum;
+  const int* const ilist = list->ilist;
+  const int* const numneigh = list->numneigh;
+  int** const firstneigh = list->firstneigh;
+  int * const type = atom->type;
+  const int* const mask = atom->mask;
+  double** const x = atom->x;
+  //printf("----- inum: %d\n", inum);
+  memory->create(neighsum, inum, "snapneigh:neighsum");
+  memory->create(nneighs, inum, "snapneigh:nneighs");
+  memory->create(icounter, inum, "snapneigh:icounter");
+  memory->create(dbiri, 3*inum,ncoeff, "snapneigh:dbiri");
+  for (int ii=0; ii<inum; ii++){
+    for (int icoeff=0; icoeff<ncoeff; icoeff++){
+      dbiri[ii][icoeff]=0.0;
+    }
+  }
+  for (int ii = 0; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit) {
+      icounter[i]=0;
+      neighsum[i] = 0;
+      nneighs[i] = 0;
+      const double xtmp = x[i][0];
+      const double ytmp = x[i][1];
+      const double ztmp = x[i][2];
+      const int itype = type[i];
+      const int* const jlist = firstneigh[i];
+      const int jnum = numneigh[i];
+      //printf("-----   jnum: %d\n", jnum);
+      int jnum_cutoff = 0;
+      for (int jj = 0; jj < jnum; jj++) {
+        int j = jlist[jj];
+        j &= NEIGHMASK;
+
+        const double delx = x[j][0] - xtmp;
+        const double dely = x[j][1] - ytmp;
+        const double delz = x[j][2] - ztmp;
+        const double rsq = delx*delx + dely*dely + delz*delz;
+        int jtype = type[j];
+
+        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
+          dbirj_rows += 1; //jnum + 1;
+          jnum_cutoff += 1;
+          nneighs[i]+=1;
+        }
+      }
+      //printf("----- jnum_cutoff: %d\n", jnum_cutoff);
+    }
+  }
+
+  dbirj_rows *= ndims_force;
+
+  // Loop over all atoms again to calculate neighsum.
+  for (int ii = 0; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit) {
+      //printf("nneighs[i]: %d\n", nneighs[i]);
+      //neighsum[i] = 0;
+      //printf("i nneighs[i]: %d %d\n", i, nneighs[i]);
+      if (i==0){
+        neighsum[i]=0;
+      }
+      else{
+        for (int jj=0; jj < ii; jj++){
+          const int j = ilist[jj];
+          if (mask[j] & groupbit) {
+            //printf("  j nneighs[j-1]: %d %d\n", j, nneighs[j]);
+            neighsum[i] += nneighs[j];
+          }
+        }
+        //neighsum[i] += 1; // Add 1 for the self term dBi/dRi
+      }
+    }
+    //printf("%d\n", neighsum[i]);
+  }
+
+  memory->create(dbirj, dbirj_rows, ncoeff, "snapneigh:dbirj");
+  memory->create(neighs, dbirj_rows, 2, "snapneigh:neighs");
+  size_array_rows = dbirj_rows;
+  size_array_cols = 2;
+  //vector = neighs;
+  array = neighs;
+  // Set size array rows which now depends on dbirj_rows.
+  //size_array_rows = bik_rows+dbirj_rows+ndims_virial;
+  //printf("----- dbirj_rows: %d\n", dbirj_rows);
+  //printf("----- end of dbirj length.\n");
+
+}
+
+/* ----------------------------------------------------------------------
+   compute array length
+------------------------------------------------------------------------- */
+
+double ComputeSnapneigh::compute_scalar()
+{
+  if (dbirjflag) get_dbirj_length();
+  return size_array_rows;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double ComputeSnapneigh::memory_usage()
+{
+
+  double bytes = (double)size_array_rows*size_array_cols *
+    sizeof(double);                                     // array
+
+  return bytes;
+}
diff --git a/src/ML-SNAP/compute_snapneigh.h b/src/ML-SNAP/compute_snapneigh.h
new file mode 100644
index 0000000000..1ac712a101
--- /dev/null
+++ b/src/ML-SNAP/compute_snapneigh.h
@@ -0,0 +1,73 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(snapneigh,ComputeSnapneigh);
+// clang-format on
+#else
+
+#ifndef LMP_COMPUTE_SNAPNEIGH_H
+#define LMP_COMPUTE_SNAPNEIGH_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeSnapneigh : public Compute {
+ public:
+  ComputeSnapneigh(class LAMMPS *, int, char **);
+  ~ComputeSnapneigh() override;
+  void init() override;
+  void init_list(int, class NeighList *) override;
+  void compute_array() override;
+  double compute_scalar() override;
+  double memory_usage() override;
+
+ private:
+  FILE * fh_d;
+  int natoms, nmax, size_peratom, lastcol;
+  int ncoeff, nperdim, yoffset, zoffset;
+  int ndims_peratom, ndims_force, ndims_virial;
+  double **cutsq;
+  class NeighList *list;
+  double **snap, **snapall;
+  double **snap_peratom;
+  double rcutfac;
+  double *radelem;
+  double *wjelem;
+  int *map;    // map types to [0,nelements)
+  int nelements, chemflag;
+  int switchinnerflag;
+  double *sinnerelem;
+  double *dinnerelem;
+  //class SNA *snaptr;
+  double cutmax;
+  int quadraticflag;
+  //int bikflag;
+  //int bik_rows;
+  int bikflag, bik_rows, dbirjflag, dbirj_rows;
+  double **dbirj;
+  double **dbiri; // dBi/dRi = sum(-dBi/dRj) over neighbors j
+  int *nneighs; // number of neighs inside the snap cutoff.
+  int *neighsum;
+  int *icounter; // counting atoms i for each j.
+  double **neighs; // neighborlist for neural networks
+
+  void get_dbirj_length();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From 90730f0d3c14b0143d33e02aea9026301a64ed3c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 29 May 2022 02:01:21 -0400
Subject: [PATCH 246/585] update windows version history

---
 src/platform.cpp                       | 6 ++++++
 unittest/python/python-capabilities.py | 1 +
 2 files changed, 7 insertions(+)

diff --git a/src/platform.cpp b/src/platform.cpp
index 5e396d3f63..667481b94d 100644
--- a/src/platform.cpp
+++ b/src/platform.cpp
@@ -195,6 +195,8 @@ std::string platform::os_info()
 
   if (build == "6002") {
     buf = "Windows Vista";
+  } else if (build == "6003") {
+    buf = "Windows Server 2008";
   } else if (build == "7601") {
     buf = "Windows 7";
   } else if (build == "9200") {
@@ -227,8 +229,12 @@ std::string platform::os_info()
     buf = "Windows 10 21H1";
   } else if (build == "19044") {
     buf = "Windows 10 21H2";
+  } else if (build == "20348") {
+    buf = "Windows Server 2022";
   } else if (build == "22000") {
     buf = "Windows 11 21H2";
+  } else if (build == "22621") {
+    buf = "Windows 11 22H2";
   } else {
     const char *entry = "ProductName";
     RegGetValue(HKEY_LOCAL_MACHINE, subkey, entry, RRF_RT_REG_SZ, nullptr, &value,
diff --git a/unittest/python/python-capabilities.py b/unittest/python/python-capabilities.py
index 4c14cac37d..3ac66ebdc6 100644
--- a/unittest/python/python-capabilities.py
+++ b/unittest/python/python-capabilities.py
@@ -38,6 +38,7 @@ class PythonCapabilities(unittest.TestCase):
 
         system = platform.system()
         osinfo = self.lmp.get_os_info()
+        print("System: %s   LAMMPS OS Info: %s" % (system, osinfo))
         self.assertEqual(osinfo.find(system),0)
 
     def test_has_gzip_support(self):

From 562cd12d8223ad662244a74f1c912b50f4e7c221 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 29 May 2022 15:04:41 -0400
Subject: [PATCH 247/585] revert github action build to LAMMPS repo and develop
 branch

---
 .github/workflows/compile-msvc.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml
index 405bb46ae6..15fcf1099d 100644
--- a/.github/workflows/compile-msvc.yml
+++ b/.github/workflows/compile-msvc.yml
@@ -3,14 +3,14 @@ name: "Native Windows Compilation and Unit Tests"
 
 on:
   push:
-    branches: [collected-small-changes]
+    branches: [develop]
 
   workflow_dispatch:
 
 jobs:
   build:
     name: Windows Compilation Test
-    if: ${{ github.repository == 'akohlmey/lammps' }}
+    if: ${{ github.repository == 'lammps/lammps' }}
     runs-on: windows-latest
 
     steps:

From fa79a6673412959960058d869b778642939afda6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 29 May 2022 19:53:11 -0400
Subject: [PATCH 248/585] feof() returns non-zero not necessarily 1

---
 unittest/formats/test_text_file_reader.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp
index 4965daab5d..325166a2b4 100644
--- a/unittest/formats/test_text_file_reader.cpp
+++ b/unittest/formats/test_text_file_reader.cpp
@@ -111,7 +111,7 @@ TEST_F(TextFileReaderTest, usefp)
     delete reader;
 
     // check that we reached EOF and the destructor didn't close the file.
-    ASSERT_EQ(feof(fp), 1);
+    ASSERT_NE(feof(fp), 0);
     ASSERT_EQ(fclose(fp), 0);
 }
 

From cc86e9e8a8b667cba0a46a23f8bb497db9d80c7e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 29 May 2022 19:56:39 -0400
Subject: [PATCH 249/585] remove windows+gcc test (for now)

---
 .github/workflows/unittest-gcc.yml | 50 ------------------------------
 1 file changed, 50 deletions(-)
 delete mode 100644 .github/workflows/unittest-gcc.yml

diff --git a/.github/workflows/unittest-gcc.yml b/.github/workflows/unittest-gcc.yml
deleted file mode 100644
index a8dcdff07d..0000000000
--- a/.github/workflows/unittest-gcc.yml
+++ /dev/null
@@ -1,50 +0,0 @@
-# GitHub action to build LAMMPS on Windows with GCC and Ninja
-name: "Native Windows Compilation /w GCC and Unit Tests using Ninja"
-
-on:
-  push:
-    branches: [collected-small-changes]
-
-jobs:
-  build:
-    name: Windows Compilation Test
-    if: ${{ github.repository == 'akohlmey/lammps' }}
-    runs-on: windows-latest
-
-    steps:
-    - name: Checkout repository
-      uses: actions/checkout@v2
-      with:
-        fetch-depth: 2
-
-    - name: Select Python version
-      uses: actions/setup-python@v2
-      with:
-        python-version: '3.10'
-
-    - name: Building LAMMPS via CMake
-      shell: bash
-      run: |
-        choco install ninja
-        python3 -m pip install numpy
-        python3 -m pip install pyyaml
-        cmake -C cmake/presets/windows.cmake \
-              -D PKG_PYTHON=on \
-              -S cmake -B build \
-              -D BUILD_SHARED_LIBS=on \
-              -D LAMMPS_EXCEPTIONS=on \
-              -D ENABLE_TESTING=on \
-              -D CMAKE_BUILD_TYPE=Release \
-              -G Ninja
-        cmake --build build
-
-    - name: Run LAMMPS executable
-      shell: bash
-      run: |
-        ./build/lmp.exe -h
-        ./build/lmp.exe -in bench/in.lj
-
-    - name: Run Unit Tests
-      working-directory: build
-      shell: bash
-      run: ctest -V

From 3f332ab0c1cc2d9ed1320678b3b45ba0af03a5a6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 May 2022 06:51:13 -0400
Subject: [PATCH 250/585] step version strings for next patch release

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

diff --git a/doc/lammps.1 b/doc/lammps.1
index 8ce751844a..51317d8a03 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "4 May 2022" "2022-5-4"
+.TH LAMMPS "1" "31 May 2022" "2022-5-31"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 24 March 2022
+\- Molecular Dynamics Simulator.  Version 31 May 2022
 
 .SH SYNOPSIS
 .B lmp
diff --git a/src/version.h b/src/version.h
index 9de4ec5d9f..13ed8f12c4 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "4 May 2022"
+#define LAMMPS_VERSION "31 May 2022"

From de5c2629ac9635431eaad4c451437d28996490e5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 May 2022 06:53:19 -0400
Subject: [PATCH 251/585] small tweak

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

diff --git a/doc/src/Intro_citing.rst b/doc/src/Intro_citing.rst
index 9f761a7616..e10b1857f1 100644
--- a/doc/src/Intro_citing.rst
+++ b/doc/src/Intro_citing.rst
@@ -30,8 +30,8 @@ initial versions of LAMMPS is:
   `S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995). <http://www.sandia.gov/~sjplimp/papers/jcompphys95.pdf>`_
 
 
-DOI for the LAMMPS code
-^^^^^^^^^^^^^^^^^^^^^^^
+DOI for the LAMMPS source code
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
 LAMMPS developers use the `Zenodo service at CERN <https://zenodo.org/>`_
 to create digital object identifies (DOI) for stable releases of the

From b8599ccb422657154e98fcd0e2b139076565ba64 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 May 2022 11:52:16 -0400
Subject: [PATCH 252/585] fix small local vs. ghost atom access inconsistency
 in pair style bop

---
 src/MANYBODY/pair_bop.cpp | 21 +++++++++++++++++++--
 1 file changed, 19 insertions(+), 2 deletions(-)

diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index 2a9702507d..b1d128db24 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -200,6 +200,7 @@ void PairBOP::compute(int eflag, int vflag)
 
   int newton_pair = force->newton_pair;
   int nlocal = atom->nlocal;
+  double **x = atom->x;
   double **f = atom->f;
   int *type = atom->type;
   tagint *tag = atom->tag;
@@ -223,7 +224,15 @@ void PairBOP::compute(int eflag, int vflag)
       temp_ij = BOP_index[i] + jj;
       j = ilist[neigh_index[temp_ij]];
       j_tag = tag[j];
-      if (j_tag <= i_tag) continue;
+      if (i_tag > j_tag) {
+        if ((i_tag+j_tag) % 2 == 0) continue;
+      } else if (i_tag < j_tag) {
+        if ((i_tag+j_tag) % 2 == 1) continue;
+      } else {
+        if (x[j][2] < x[i][2]) continue;
+        if (x[j][2] == x[i][2] && x[j][1] < x[i][1]) continue;
+        if (x[j][2] == x[i][2] && x[j][1] == x[i][1] && x[j][0] < x[i][0]) continue;
+      }
       jtype = map[type[j]];
       int param_ij = elem2param[itype][jtype];
       sigB_0 = SigmaBo(ii,jj);
@@ -253,7 +262,15 @@ void PairBOP::compute(int eflag, int vflag)
       temp_ij = BOP_index2[i] + jj;
       j = ilist[neigh_index2[temp_ij]];
       j_tag = tag[j];
-      if (j_tag <= i_tag) continue;
+      if (i_tag > j_tag) {
+        if ((i_tag+j_tag) % 2 == 0) continue;
+      } else if (i_tag < j_tag) {
+        if ((i_tag+j_tag) % 2 == 1) continue;
+      } else {
+        if (x[j][2] < x[i][2]) continue;
+        if (x[j][2] == x[i][2] && x[j][1] < x[i][1]) continue;
+        if (x[j][2] == x[i][2] && x[j][1] == x[i][1] && x[j][0] < x[i][0]) continue;
+      }
       PairList2 & p2_ij = pairlist2[temp_ij];
       dpr2 = -p2_ij.dRep / p2_ij.r;
       ftmp1 = dpr2 * p2_ij.dis[0];

From 77835a4258e2d1551c6685f695006ff10ff97885 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 31 May 2022 12:36:04 -0600
Subject: [PATCH 253/585] Port changes in #3280 to Kokkos

---
 src/KOKKOS/pair_reaxff_kokkos.cpp    | 794 +++++++++++++--------------
 src/REAXFF/reaxff_defs.h             |   2 +
 src/REAXFF/reaxff_torsion_angles.cpp |  17 +-
 3 files changed, 404 insertions(+), 409 deletions(-)

diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index 61f3bb3037..c7924773a9 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -2782,174 +2782,174 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeAngularPreproces
   F_FLOAT fitmp[3],fjtmp[3];
   for (int j = 0; j < 3; j++) fitmp[j] = 0.0;
 
-    delij[0] = x(j,0) - xtmp;
-    delij[1] = x(j,1) - ytmp;
-    delij[2] = x(j,2) - ztmp;
-    const F_FLOAT rsqij = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
-    rij = sqrt(rsqij);
-    bo_ij = d_BO(i,j_index);
+  delij[0] = x(j,0) - xtmp;
+  delij[1] = x(j,1) - ytmp;
+  delij[2] = x(j,2) - ztmp;
+  const F_FLOAT rsqij = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
+  rij = sqrt(rsqij);
+  bo_ij = d_BO(i,j_index);
 
-    BOA_ij = bo_ij - thb_cut;
+  BOA_ij = bo_ij - thb_cut;
 
-    const int jtype = type(j);
+  const int jtype = type(j);
 
-    F_FLOAT CdDelta_j = 0.0;
-    for (int k = 0; k < 3; k++) fjtmp[k] = 0.0;
+  F_FLOAT CdDelta_j = 0.0;
+  for (int k = 0; k < 3; k++) fjtmp[k] = 0.0;
 
-      delik[0] = x(k,0) - xtmp;
-      delik[1] = x(k,1) - ytmp;
-      delik[2] = x(k,2) - ztmp;
-      const F_FLOAT rsqik = delik[0]*delik[0] + delik[1]*delik[1] + delik[2]*delik[2];
-      const F_FLOAT rik = sqrt(rsqik);
-      bo_ik = d_BO(i,k_index);
-      BOA_ik   = bo_ik - thb_cut;
+  delik[0] = x(k,0) - xtmp;
+  delik[1] = x(k,1) - ytmp;
+  delik[2] = x(k,2) - ztmp;
+  const F_FLOAT rsqik = delik[0]*delik[0] + delik[1]*delik[1] + delik[2]*delik[2];
+  const F_FLOAT rik = sqrt(rsqik);
+  bo_ik = d_BO(i,k_index);
+  BOA_ik   = bo_ik - thb_cut;
 
-      const int ktype = type(k);
+  const int ktype = type(k);
 
-      // theta and derivatives
+  // theta and derivatives
 
-      cos_theta = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik);
-      if (cos_theta > 1.0) cos_theta  = 1.0;
-      if (cos_theta < -1.0) cos_theta  = -1.0;
-      theta = acos(cos_theta);
+  cos_theta = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik);
+  if (cos_theta > 1.0) cos_theta  = 1.0;
+  if (cos_theta < -1.0) cos_theta  = -1.0;
+  theta = acos(cos_theta);
 
-      const F_FLOAT inv_dists = 1.0 / (rij * rik);
-      const F_FLOAT Cdot_inv3 = cos_theta * inv_dists * inv_dists;
+  const F_FLOAT inv_dists = 1.0 / (rij * rik);
+  const F_FLOAT Cdot_inv3 = cos_theta * inv_dists * inv_dists;
 
-      for (int t = 0; t < 3; t++) {
-        dcos_theta_di[t] = -(delik[t] + delij[t]) * inv_dists + Cdot_inv3 * (rsqik * delij[t] + rsqij * delik[t]);
-        dcos_theta_dj[t] = delik[t] * inv_dists - Cdot_inv3 * rsqik * delij[t];
-        dcos_theta_dk[t] = delij[t] * inv_dists - Cdot_inv3 * rsqij * delik[t];
-      }
+  for (int t = 0; t < 3; t++) {
+    dcos_theta_di[t] = -(delik[t] + delij[t]) * inv_dists + Cdot_inv3 * (rsqik * delij[t] + rsqij * delik[t]);
+    dcos_theta_dj[t] = delik[t] * inv_dists - Cdot_inv3 * rsqik * delij[t];
+    dcos_theta_dk[t] = delij[t] * inv_dists - Cdot_inv3 * rsqij * delik[t];
+  }
 
-      sin_theta = sin(theta);
-      if (sin_theta < 1.0e-5) sin_theta = 1.0e-5;
-      p_val1 = paramsthbp(jtype,itype,ktype).p_val1;
+  sin_theta = sin(theta);
+  if (sin_theta < 1.0e-5) sin_theta = 1.0e-5;
+  p_val1 = paramsthbp(jtype,itype,ktype).p_val1;
 
-      // ANGLE ENERGY
+  // ANGLE ENERGY
 
-      p_val1 = paramsthbp(jtype,itype,ktype).p_val1;
-      p_val2 = paramsthbp(jtype,itype,ktype).p_val2;
-      p_val4 = paramsthbp(jtype,itype,ktype).p_val4;
-      p_val7 = paramsthbp(jtype,itype,ktype).p_val7;
-      theta_00 = paramsthbp(jtype,itype,ktype).theta_00;
+  p_val1 = paramsthbp(jtype,itype,ktype).p_val1;
+  p_val2 = paramsthbp(jtype,itype,ktype).p_val2;
+  p_val4 = paramsthbp(jtype,itype,ktype).p_val4;
+  p_val7 = paramsthbp(jtype,itype,ktype).p_val7;
+  theta_00 = paramsthbp(jtype,itype,ktype).theta_00;
 
-      exp3ij = exp(-p_val3 * pow(BOA_ij, p_val4));
-      f7_ij = 1.0 - exp3ij;
-      Cf7ij = p_val3 * p_val4 * pow(BOA_ij, p_val4 - 1.0) * exp3ij;
-      exp3jk = exp(-p_val3 * pow(BOA_ik, p_val4));
-      f7_jk = 1.0 - exp3jk;
-      Cf7jk = p_val3 * p_val4 * pow(BOA_ik, p_val4 - 1.0) * exp3jk;
-      expval7 = exp(-p_val7 * d_Delta_boc[i]);
-      trm8 = 1.0 + expval6 + expval7;
-      f8_Dj = p_val5 - ((p_val5 - 1.0) * (2.0 + expval6) / trm8);
-      Cf8j = ((1.0 - p_val5) / (trm8*trm8)) *
-       (p_val6 * expval6 * trm8 - (2.0 + expval6) * (p_val6*expval6 - p_val7*expval7));
-      theta_0 = 180.0 - theta_00 * (1.0 - exp(-p_val10 * (2.0 - SBO2)));
-      theta_0 = theta_0*constPI/180.0;
+  exp3ij = exp(-p_val3 * pow(BOA_ij, p_val4));
+  f7_ij = 1.0 - exp3ij;
+  Cf7ij = p_val3 * p_val4 * pow(BOA_ij, p_val4 - 1.0) * exp3ij;
+  exp3jk = exp(-p_val3 * pow(BOA_ik, p_val4));
+  f7_jk = 1.0 - exp3jk;
+  Cf7jk = p_val3 * p_val4 * pow(BOA_ik, p_val4 - 1.0) * exp3jk;
+  expval7 = exp(-p_val7 * d_Delta_boc[i]);
+  trm8 = 1.0 + expval6 + expval7;
+  f8_Dj = p_val5 - ((p_val5 - 1.0) * (2.0 + expval6) / trm8);
+  Cf8j = ((1.0 - p_val5) / (trm8*trm8)) *
+   (p_val6 * expval6 * trm8 - (2.0 + expval6) * (p_val6*expval6 - p_val7*expval7));
+  theta_0 = 180.0 - theta_00 * (1.0 - exp(-p_val10 * (2.0 - SBO2)));
+  theta_0 = theta_0*constPI/180.0;
 
-      expval2theta  = exp(-p_val2 * (theta_0-theta)*(theta_0-theta));
-      if (p_val1 >= 0)
-        expval12theta = p_val1 * (1.0 - expval2theta);
-      else // To avoid linear Me-H-Me angles (6/6/06)
-        expval12theta = p_val1 * -expval2theta;
+  expval2theta  = exp(-p_val2 * (theta_0-theta)*(theta_0-theta));
+  if (p_val1 >= 0)
+    expval12theta = p_val1 * (1.0 - expval2theta);
+  else // To avoid linear Me-H-Me angles (6/6/06)
+    expval12theta = p_val1 * -expval2theta;
 
-      CEval1 = Cf7ij * f7_jk * f8_Dj * expval12theta;
-      CEval2 = Cf7jk * f7_ij * f8_Dj * expval12theta;
-      CEval3 = Cf8j  * f7_ij * f7_jk * expval12theta;
-      CEval4 = -2.0 * p_val1 * p_val2 * f7_ij * f7_jk * f8_Dj * expval2theta * (theta_0 - theta);
-      Ctheta_0 = p_val10 * theta_00*constPI/180.0 * exp(-p_val10 * (2.0 - SBO2));
-      CEval5 = -CEval4 * Ctheta_0 * CSBO2;
-      CEval6 = CEval5 * dSBO1;
-      CEval7 = CEval5 * dSBO2;
-      CEval8 = -CEval4 / sin_theta;
+  CEval1 = Cf7ij * f7_jk * f8_Dj * expval12theta;
+  CEval2 = Cf7jk * f7_ij * f8_Dj * expval12theta;
+  CEval3 = Cf8j  * f7_ij * f7_jk * expval12theta;
+  CEval4 = -2.0 * p_val1 * p_val2 * f7_ij * f7_jk * f8_Dj * expval2theta * (theta_0 - theta);
+  Ctheta_0 = p_val10 * theta_00*constPI/180.0 * exp(-p_val10 * (2.0 - SBO2));
+  CEval5 = -CEval4 * Ctheta_0 * CSBO2;
+  CEval6 = CEval5 * dSBO1;
+  CEval7 = CEval5 * dSBO2;
+  CEval8 = -CEval4 / sin_theta;
 
-      e_ang = f7_ij * f7_jk * f8_Dj * expval12theta;
-      if (eflag) ev.ereax[3] += e_ang;
+  e_ang = f7_ij * f7_jk * f8_Dj * expval12theta;
+  if (eflag) ev.ereax[3] += e_ang;
 
-      // Penalty energy
+  // Penalty energy
 
-      p_pen1 = paramsthbp(jtype,itype,ktype).p_pen1;
+  p_pen1 = paramsthbp(jtype,itype,ktype).p_pen1;
 
-      exp_pen2ij = exp(-p_pen2 * (BOA_ij - 2.0)*(BOA_ij - 2.0));
-      exp_pen2jk = exp(-p_pen2 * (BOA_ik - 2.0)*(BOA_ik - 2.0));
-      exp_pen3 = exp(-p_pen3 * d_Delta[i]);
-      exp_pen4 = exp(p_pen4 * d_Delta[i]);
-      trm_pen34 = 1.0 + exp_pen3 + exp_pen4;
-      f9_Dj = (2.0 + exp_pen3) / trm_pen34;
-      Cf9j = (-p_pen3 * exp_pen3 * trm_pen34 - (2.0 + exp_pen3) *
-       (-p_pen3 * exp_pen3 + p_pen4 * exp_pen4))/(trm_pen34*trm_pen34);
+  exp_pen2ij = exp(-p_pen2 * (BOA_ij - 2.0)*(BOA_ij - 2.0));
+  exp_pen2jk = exp(-p_pen2 * (BOA_ik - 2.0)*(BOA_ik - 2.0));
+  exp_pen3 = exp(-p_pen3 * d_Delta[i]);
+  exp_pen4 = exp(p_pen4 * d_Delta[i]);
+  trm_pen34 = 1.0 + exp_pen3 + exp_pen4;
+  f9_Dj = (2.0 + exp_pen3) / trm_pen34;
+  Cf9j = (-p_pen3 * exp_pen3 * trm_pen34 - (2.0 + exp_pen3) *
+   (-p_pen3 * exp_pen3 + p_pen4 * exp_pen4))/(trm_pen34*trm_pen34);
 
-      e_pen = p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk;
-      if (eflag) ev.ereax[4] += e_pen;
+  e_pen = p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk;
+  if (eflag) ev.ereax[4] += e_pen;
 
-      CEpen1 = e_pen * Cf9j / f9_Dj;
-      temp   = -2.0 * p_pen2 * e_pen;
-      CEpen2 = temp * (BOA_ij - 2.0);
-      CEpen3 = temp * (BOA_ik - 2.0);
+  CEpen1 = e_pen * Cf9j / f9_Dj;
+  temp   = -2.0 * p_pen2 * e_pen;
+  CEpen2 = temp * (BOA_ij - 2.0);
+  CEpen3 = temp * (BOA_ik - 2.0);
 
-      // ConjAngle energy
+  // ConjAngle energy
 
-      p_coa1 = paramsthbp(jtype,itype,ktype).p_coa1;
-      exp_coa2 = exp(p_coa2 * Delta_val);
-      e_coa = p_coa1 / (1. + exp_coa2) *
-              exp(-p_coa3 * SQR(d_total_bo[j]-BOA_ij)) *
-              exp(-p_coa3 * SQR(d_total_bo[k]-BOA_ik)) *
-              exp(-p_coa4 * SQR(BOA_ij - 1.5)) *
-              exp(-p_coa4 * SQR(BOA_ik - 1.5));
+  p_coa1 = paramsthbp(jtype,itype,ktype).p_coa1;
+  exp_coa2 = exp(p_coa2 * Delta_val);
+  e_coa = p_coa1 / (1. + exp_coa2) *
+	  exp(-p_coa3 * SQR(d_total_bo[j]-BOA_ij)) *
+	  exp(-p_coa3 * SQR(d_total_bo[k]-BOA_ik)) *
+	  exp(-p_coa4 * SQR(BOA_ij - 1.5)) *
+	  exp(-p_coa4 * SQR(BOA_ik - 1.5));
 
-      CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa;
-      CEcoa2 = -2 * p_coa4 * (BOA_ik - 1.5) * e_coa;
-      CEcoa3 = -p_coa2 * exp_coa2 * e_coa / (1 + exp_coa2);
-      CEcoa4 = -2 * p_coa3 * (d_total_bo[j]-BOA_ij) * e_coa;
-      CEcoa5 = -2 * p_coa3 * (d_total_bo[k]-BOA_ik) * e_coa;
+  CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa;
+  CEcoa2 = -2 * p_coa4 * (BOA_ik - 1.5) * e_coa;
+  CEcoa3 = -p_coa2 * exp_coa2 * e_coa / (1 + exp_coa2);
+  CEcoa4 = -2 * p_coa3 * (d_total_bo[j]-BOA_ij) * e_coa;
+  CEcoa5 = -2 * p_coa3 * (d_total_bo[k]-BOA_ik) * e_coa;
 
-      if (eflag) ev.ereax[5] += e_coa;
+  if (eflag) ev.ereax[5] += e_coa;
 
-      // Forces
+  // Forces
 
-      a_Cdbo(i,j_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4));
-      a_Cdbo(j,i_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4));
-      a_Cdbo(i,k_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5));
-      a_Cdbo(k,i_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5));
+  a_Cdbo(i,j_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4));
+  a_Cdbo(j,i_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4));
+  a_Cdbo(i,k_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5));
+  a_Cdbo(k,i_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5));
 
-      CdDelta_i += ((CEval3 + CEval7) + CEpen1 + CEcoa3);
-      CdDelta_j += CEcoa4;
-      a_CdDelta[k] += CEcoa5;
+  CdDelta_i += ((CEval3 + CEval7) + CEpen1 + CEcoa3);
+  CdDelta_j += CEcoa4;
+  a_CdDelta[k] += CEcoa5;
 
-      for (int ll = j_start; ll < j_end; ll++) {
-        int l = d_bo_list[ll];
-        l &= NEIGHMASK;
-        const int l_index = ll - j_start;
+  for (int ll = j_start; ll < j_end; ll++) {
+    int l = d_bo_list[ll];
+    l &= NEIGHMASK;
+    const int l_index = ll - j_start;
 
-        temp_bo_jt = d_BO(i,l_index);
-        temp = temp_bo_jt * temp_bo_jt * temp_bo_jt;
-        pBOjt7 = temp * temp * temp_bo_jt;
+    temp_bo_jt = d_BO(i,l_index);
+    temp = temp_bo_jt * temp_bo_jt * temp_bo_jt;
+    pBOjt7 = temp * temp * temp_bo_jt;
 
-        a_Cdbo(i,l_index) += (CEval6 * pBOjt7);
-        a_Cdbopi(i,l_index) += CEval5;
-        a_Cdbopi2(i,l_index) += CEval5;
-      }
+    a_Cdbo(i,l_index) += (CEval6 * pBOjt7);
+    a_Cdbopi(i,l_index) += CEval5;
+    a_Cdbopi2(i,l_index) += CEval5;
+  }
 
-      for (int d = 0; d < 3; d++) fi_tmp[d] = CEval8 * dcos_theta_di[d];
-      for (int d = 0; d < 3; d++) fj_tmp[d] = CEval8 * dcos_theta_dj[d];
-      for (int d = 0; d < 3; d++) fk_tmp[d] = CEval8 * dcos_theta_dk[d];
-      for (int d = 0; d < 3; d++) fitmp[d] -= fi_tmp[d];
-      for (int d = 0; d < 3; d++) fjtmp[d] -= fj_tmp[d];
-      for (int d = 0; d < 3; d++) a_f(k,d) -= fk_tmp[d];
+  for (int d = 0; d < 3; d++) fi_tmp[d] = CEval8 * dcos_theta_di[d];
+  for (int d = 0; d < 3; d++) fj_tmp[d] = CEval8 * dcos_theta_dj[d];
+  for (int d = 0; d < 3; d++) fk_tmp[d] = CEval8 * dcos_theta_dk[d];
+  for (int d = 0; d < 3; d++) fitmp[d] -= fi_tmp[d];
+  for (int d = 0; d < 3; d++) fjtmp[d] -= fj_tmp[d];
+  for (int d = 0; d < 3; d++) a_f(k,d) -= fk_tmp[d];
 
-      // energy/virial tally
-      if (EVFLAG) {
-        eng_tmp = e_ang + e_pen + e_coa;
-        //if (eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,eng_tmp,0.0,0.0,0.0,0.0);
-        for (int d = 0; d < 3; d++) delki[d] = -1.0 * delik[d];
-        for (int d = 0; d < 3; d++) delji[d] = -1.0 * delij[d];
-        if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,eng_tmp);
-        if (vflag_either) this->template v_tally3<NEIGHFLAG>(ev,i,j,k,fj_tmp,fk_tmp,delji,delki);
-      }
+  // energy/virial tally
+  if (EVFLAG) {
+    eng_tmp = e_ang + e_pen + e_coa;
+    //if (eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,eng_tmp,0.0,0.0,0.0,0.0);
+    for (int d = 0; d < 3; d++) delki[d] = -1.0 * delik[d];
+    for (int d = 0; d < 3; d++) delji[d] = -1.0 * delij[d];
+    if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,eng_tmp);
+    if (vflag_either) this->template v_tally3<NEIGHFLAG>(ev,i,j,k,fj_tmp,fk_tmp,delji,delki);
+  }
 
-    a_CdDelta[j] += CdDelta_j;
-    for (int d = 0; d < 3; d++) a_f(j,d) += fjtmp[d];
+  a_CdDelta[j] += CdDelta_j;
+  for (int d = 0; d < 3; d++) a_f(j,d) += fjtmp[d];
   a_CdDelta[i] += CdDelta_i;
   for (int d = 0; d < 3; d++) a_f(i,d) += fitmp[d];
 }
@@ -3019,285 +3019,281 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTorsionPreproces
   const X_FLOAT ztmp = x(i,2);
   Delta_i = d_Delta_boc[i];
 
-    const int jtype = type(j);
-
-    bo_ij = d_BO(i,j_index);
-
-    delij[0] = x(j,0) - xtmp;
-    delij[1] = x(j,1) - ytmp;
-    delij[2] = x(j,2) - ztmp;
-    const F_FLOAT rsqij = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
-    const F_FLOAT rij = sqrt(rsqij);
-
-    BOA_ij = bo_ij - thb_cut;
-    Delta_j = d_Delta_boc[j];
-    exp_tor2_ij = exp(-p_tor2 * BOA_ij);
-    exp_cot2_ij = exp(-p_cot2 * SQR(BOA_ij - 1.5));
-    exp_tor3_DiDj = exp(-p_tor3 * (Delta_i + Delta_j));
-    exp_tor4_DiDj = exp(p_tor4  * (Delta_i + Delta_j));
-    exp_tor34_inv = 1.0 / (1.0 + exp_tor3_DiDj + exp_tor4_DiDj);
-    f11_DiDj = (2.0 + exp_tor3_DiDj) * exp_tor34_inv;
-
-      const int ktype = type(k);
-
-      bo_ik = d_BO(i,k_index);
-
-      BOA_ik = bo_ik - thb_cut;
-      for (int d = 0; d < 3; d ++) delik[d] = x(k,d) - x(i,d);
-      const F_FLOAT rsqik = delik[0]*delik[0] + delik[1]*delik[1] + delik[2]*delik[2];
-      const F_FLOAT rik = sqrt(rsqik);
-
-      cos_ijk = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik);
-      if (cos_ijk > 1.0) cos_ijk  = 1.0;
-      if (cos_ijk < -1.0) cos_ijk  = -1.0;
-      theta_ijk = acos(cos_ijk);
-
-      // dcos_ijk
-      const F_FLOAT inv_dists = 1.0 / (rij * rik);
-      const F_FLOAT cos_ijk_tmp = cos_ijk / ((rij*rik)*(rij*rik));
-
-      for (int d = 0; d < 3; d++) {
-        dcos_ijk_di[d] = -(delik[d] + delij[d]) * inv_dists + cos_ijk_tmp * (rsqik * delij[d] + rsqij * delik[d]);
-        dcos_ijk_dj[d] = delik[d] * inv_dists - cos_ijk_tmp * rsqik * delij[d];
-        dcos_ijk_dk[d] = delij[d] * inv_dists - cos_ijk_tmp * rsqij * delik[d];
-      }
-
-      sin_ijk = sin(theta_ijk);
-      if (sin_ijk >= 0 && sin_ijk <= 1e-10)
-        tan_ijk_i = cos_ijk / 1e-10;
-      else if (sin_ijk <= 0 && sin_ijk >= -1e-10)
-        tan_ijk_i = -cos_ijk / 1e-10;
-      else tan_ijk_i = cos_ijk / sin_ijk;
-
-      exp_tor2_ik = exp(-p_tor2 * BOA_ik);
-      exp_cot2_ik = exp(-p_cot2 * SQR(BOA_ik -1.5));
-
-        const int ltype = type(l);
-
-        bo_jl = d_BO(j,l_index);
-
-        for (int d = 0; d < 3; d ++) deljl[d] = x(l,d) - x(j,d);
-        const F_FLOAT rsqjl = deljl[0]*deljl[0] + deljl[1]*deljl[1] + deljl[2]*deljl[2];
-        const F_FLOAT rjl = sqrt(rsqjl);
-        BOA_jl = bo_jl - thb_cut;
-
-        cos_jil = -(delij[0]*deljl[0]+delij[1]*deljl[1]+delij[2]*deljl[2])/(rij*rjl);
-        if (cos_jil > 1.0) cos_jil  = 1.0;
-        if (cos_jil < -1.0) cos_jil  = -1.0;
-        theta_jil = acos(cos_jil);
-
-        // dcos_jil
-        const F_FLOAT inv_distjl = 1.0 / (rij * rjl);
-        const F_FLOAT cos_jil_tmp = cos_jil / ((rij*rjl)*(rij*rjl));
-
-        for (int d = 0; d < 3; d++) {
-          dcos_jil_di[d] = deljl[d] * inv_distjl - cos_jil_tmp * rsqjl * -delij[d];
-          dcos_jil_dj[d] = (-deljl[d] + delij[d]) * inv_distjl - cos_jil_tmp * (rsqjl * delij[d] + rsqij * -deljl[d]);
-          dcos_jil_dk[d] = -delij[d] * inv_distjl - cos_jil_tmp * rsqij * deljl[d];
-        }
-
-        sin_jil = sin(theta_jil);
-        if (sin_jil >= 0 && sin_jil <= 1e-10)
-          tan_jil_i = cos_jil / 1e-10;
-        else if (sin_jil <= 0 && sin_jil >= -1e-10)
-          tan_jil_i = -cos_jil / 1e-10;
-        else tan_jil_i = cos_jil / sin_jil;
-
-        for (int d = 0; d < 3; d ++) dellk[d] = x(k,d) - x(l,d);
-        const F_FLOAT rsqlk = dellk[0]*dellk[0] + dellk[1]*dellk[1] + dellk[2]*dellk[2];
-        const F_FLOAT rlk = sqrt(rsqlk);
+  const int jtype = type(j);
+
+  bo_ij = d_BO(i,j_index);
+
+  delij[0] = x(j,0) - xtmp;
+  delij[1] = x(j,1) - ytmp;
+  delij[2] = x(j,2) - ztmp;
+  const F_FLOAT rsqij = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
+  const F_FLOAT rij = sqrt(rsqij);
+
+  BOA_ij = bo_ij - thb_cut;
+  Delta_j = d_Delta_boc[j];
+  exp_tor2_ij = exp(-p_tor2 * BOA_ij);
+  exp_cot2_ij = exp(-p_cot2 * SQR(BOA_ij - 1.5));
+  exp_tor3_DiDj = exp(-p_tor3 * (Delta_i + Delta_j));
+  exp_tor4_DiDj = exp(p_tor4  * (Delta_i + Delta_j));
+  exp_tor34_inv = 1.0 / (1.0 + exp_tor3_DiDj + exp_tor4_DiDj);
+  f11_DiDj = (2.0 + exp_tor3_DiDj) * exp_tor34_inv;
+
+  const int ktype = type(k);
+
+  bo_ik = d_BO(i,k_index);
+
+  BOA_ik = bo_ik - thb_cut;
+  for (int d = 0; d < 3; d ++) delik[d] = x(k,d) - x(i,d);
+  const F_FLOAT rsqik = delik[0]*delik[0] + delik[1]*delik[1] + delik[2]*delik[2];
+  const F_FLOAT rik = sqrt(rsqik);
+
+  cos_ijk = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik);
+  if (cos_ijk > 1.0) cos_ijk  = 1.0;
+  if (cos_ijk < -1.0) cos_ijk  = -1.0;
+  theta_ijk = acos(cos_ijk);
+
+  // dcos_ijk
+  const F_FLOAT inv_dists = 1.0 / (rij * rik);
+  const F_FLOAT cos_ijk_tmp = cos_ijk / ((rij*rik)*(rij*rik));
+
+  for (int d = 0; d < 3; d++) {
+    dcos_ijk_di[d] = -(delik[d] + delij[d]) * inv_dists + cos_ijk_tmp * (rsqik * delij[d] + rsqij * delik[d]);
+    dcos_ijk_dj[d] = delik[d] * inv_dists - cos_ijk_tmp * rsqik * delij[d];
+    dcos_ijk_dk[d] = delij[d] * inv_dists - cos_ijk_tmp * rsqij * delik[d];
+  }
+
+  sin_ijk = sin(theta_ijk);
+  if (sin_ijk >= 0 && sin_ijk <= 1e-10)
+    tan_ijk_i = cos_ijk / 1e-10;
+  else if (sin_ijk <= 0 && sin_ijk >= -1e-10)
+    tan_ijk_i = -cos_ijk / 1e-10;
+  else tan_ijk_i = cos_ijk / sin_ijk;
+
+  exp_tor2_ik = exp(-p_tor2 * BOA_ik);
+  exp_cot2_ik = exp(-p_cot2 * SQR(BOA_ik -1.5));
+
+  const int ltype = type(l);
+
+  bo_jl = d_BO(j,l_index);
+
+  for (int d = 0; d < 3; d ++) deljl[d] = x(l,d) - x(j,d);
+  const F_FLOAT rsqjl = deljl[0]*deljl[0] + deljl[1]*deljl[1] + deljl[2]*deljl[2];
+  const F_FLOAT rjl = sqrt(rsqjl);
+  BOA_jl = bo_jl - thb_cut;
+
+  cos_jil = -(delij[0]*deljl[0]+delij[1]*deljl[1]+delij[2]*deljl[2])/(rij*rjl);
+  if (cos_jil > 1.0) cos_jil  = 1.0;
+  if (cos_jil < -1.0) cos_jil  = -1.0;
+  theta_jil = acos(cos_jil);
+
+  // dcos_jil
+  const F_FLOAT inv_distjl = 1.0 / (rij * rjl);
+  const F_FLOAT cos_jil_tmp = cos_jil / ((rij*rjl)*(rij*rjl));
+
+  for (int d = 0; d < 3; d++) {
+    dcos_jil_di[d] = deljl[d] * inv_distjl - cos_jil_tmp * rsqjl * -delij[d];
+    dcos_jil_dj[d] = (-deljl[d] + delij[d]) * inv_distjl - cos_jil_tmp * (rsqjl * delij[d] + rsqij * -deljl[d]);
+    dcos_jil_dk[d] = -delij[d] * inv_distjl - cos_jil_tmp * rsqij * deljl[d];
+  }
+
+  sin_jil = sin(theta_jil);
+  if (sin_jil >= 0 && sin_jil <= 1e-10)
+    tan_jil_i = cos_jil / 1e-10;
+  else if (sin_jil <= 0 && sin_jil >= -1e-10)
+    tan_jil_i = -cos_jil / 1e-10;
+  else tan_jil_i = cos_jil / sin_jil;
+
+  for (int d = 0; d < 3; d ++) dellk[d] = x(k,d) - x(l,d);
+  const F_FLOAT rsqlk = dellk[0]*dellk[0] + dellk[1]*dellk[1] + dellk[2]*dellk[2];
+  const F_FLOAT rlk = sqrt(rsqlk);
+
+  F_FLOAT sin_ijk_rnd = sin_ijk;
+  F_FLOAT sin_jil_rnd = sin_jil;
 
-        F_FLOAT unnorm_cos_omega, unnorm_sin_omega, omega;
-        F_FLOAT htra, htrb, htrc, hthd, hthe, hnra, hnrc, hnhd, hnhe;
-        F_FLOAT arg, poem, tel;
-        F_FLOAT cross_ij_jl[3];
+  if (sin_ijk >= 0 && sin_ijk <= 1e-10) sin_ijk_rnd = 1e-10;
+  else if (sin_ijk <= 0 && sin_ijk >= -1e-10) sin_ijk_rnd = -1e-10;
+  if (sin_jil >= 0 && sin_jil <= 1e-10) sin_jil_rnd = 1e-10;
+  else if (sin_jil <= 0 && sin_jil >= -1e-10) sin_jil_rnd = -1e-10;
 
-        // omega
+  F_FLOAT unnorm_cos_omega, unnorm_sin_omega, omega;
+  F_FLOAT htra, htrb, htrc, hthd, hthe, hnra, hnrc, hnhd, hnhe;
+  F_FLOAT arg, poem, tel;
+  F_FLOAT cross_ij_jl[3];
 
-        F_FLOAT dot_ij_jk = -(delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2]);
-        F_FLOAT dot_ij_lj = delij[0]*deljl[0]+delij[1]*deljl[1]+delij[2]*deljl[2];
-        F_FLOAT dot_ik_jl = delik[0]*deljl[0]+delik[1]*deljl[1]+delik[2]*deljl[2];
-        unnorm_cos_omega = dot_ij_jk * dot_ij_lj + rsqij * dot_ik_jl;
+  // omega
 
-        cross_ij_jl[0] = delij[1]*deljl[2] - delij[2]*deljl[1];
-        cross_ij_jl[1] = delij[2]*deljl[0] - delij[0]*deljl[2];
-        cross_ij_jl[2] = delij[0]*deljl[1] - delij[1]*deljl[0];
+  F_FLOAT dot_ij_jk = -(delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2]);
+  F_FLOAT dot_ij_lj = delij[0]*deljl[0]+delij[1]*deljl[1]+delij[2]*deljl[2];
+  F_FLOAT dot_ik_jl = delik[0]*deljl[0]+delik[1]*deljl[1]+delik[2]*deljl[2];
+  unnorm_cos_omega = dot_ij_jk * dot_ij_lj + rsqij * dot_ik_jl;
 
-        unnorm_sin_omega = -rij*(delik[0]*cross_ij_jl[0]+delik[1]*cross_ij_jl[1]+delik[2]*cross_ij_jl[2]);
-        omega = atan2(unnorm_sin_omega, unnorm_cos_omega);
+  cross_ij_jl[0] = delij[1]*deljl[2] - delij[2]*deljl[1];
+  cross_ij_jl[1] = delij[2]*deljl[0] - delij[0]*deljl[2];
+  cross_ij_jl[2] = delij[0]*deljl[1] - delij[1]*deljl[0];
 
-        htra = rik + cos_ijk * (rjl * cos_jil - rij);
-        htrb = rij - rik * cos_ijk - rjl * cos_jil;
-        htrc = rjl + cos_jil * (rik * cos_ijk - rij);
-        hthd = rik * sin_ijk * (rij - rjl * cos_jil);
-        hthe = rjl * sin_jil * (rij - rik * cos_ijk);
-        hnra = rjl * sin_ijk * sin_jil;
-        hnrc = rik * sin_ijk * sin_jil;
-        hnhd = rik * rjl * cos_ijk * sin_jil;
-        hnhe = rik * rjl * sin_ijk * cos_jil;
+  unnorm_sin_omega = -rij*(delik[0]*cross_ij_jl[0]+delik[1]*cross_ij_jl[1]+delik[2]*cross_ij_jl[2]);
+  omega = atan2(unnorm_sin_omega, unnorm_cos_omega);
 
-        poem = 2.0 * rik * rjl * sin_ijk * sin_jil;
-        if (poem < 1e-20) poem = 1e-20;
+  htra = rik + cos_ijk * (rjl * cos_jil - rij);
+  htrb = rij - rik * cos_ijk - rjl * cos_jil;
+  htrc = rjl + cos_jil * (rik * cos_ijk - rij);
+  hthd = rik * sin_ijk_rnd * (rij - rjl * cos_jil);
+  hthe = rjl * sin_jil_rnd * (rij - rik * cos_ijk);
+  hnra = rjl * sin_ijk_rnd * sin_jil_rnd;
+  hnrc = rik * sin_ijk_rnd * sin_jil_rnd;
+  hnhd = rik * rjl * cos_ijk * sin_jil_rnd;
+  hnhe = rik * rjl * sin_ijk_rnd * cos_jil;
 
-        tel = SQR(rik) + SQR(rij) + SQR(rjl) - SQR(rlk) -
-              2.0 * (rik * rij * cos_ijk - rik * rjl * cos_ijk * cos_jil + rij * rjl * cos_jil);
+  tel = SQR(rik) + SQR(rij) + SQR(rjl) - SQR(rlk) -
+	2.0 * (rik * rij * cos_ijk - rik * rjl * cos_ijk * cos_jil + rij * rjl * cos_jil);
 
-        F_FLOAT inv_poem = 1.0 / poem;
+  poem = 2.0 * rik * rjl * sin_ijk_rnd * sin_jil_rnd;
+  F_FLOAT inv_poem = 1.0 / poem;
 
-        arg = tel * inv_poem;
-        if (arg >  1.0) arg =  1.0;
-        if (arg < -1.0) arg = -1.0;
+  arg = tel * inv_poem;
+  if (arg >  1.0) arg =  1.0;
+  if (arg < -1.0) arg = -1.0;
 
-        F_FLOAT sin_ijk_rnd = sin_ijk;
-        F_FLOAT sin_jil_rnd = sin_jil;
+  cos_omega = cos(omega);
+  cos2omega = cos(2. * omega);
+  cos3omega = cos(3. * omega);
+
+  // torsion energy
 
-        if (sin_ijk >= 0 && sin_ijk <= 1e-10) sin_ijk_rnd = 1e-10;
-        else if (sin_ijk <= 0 && sin_ijk >= -1e-10) sin_ijk_rnd = -1e-10;
-        if (sin_jil >= 0 && sin_jil <= 1e-10) sin_jil_rnd = 1e-10;
-        else if (sin_jil <= 0 && sin_jil >= -1e-10) sin_jil_rnd = -1e-10;
-
-        cos_omega = cos(omega);
-        cos2omega = cos(2. * omega);
-        cos3omega = cos(3. * omega);
-
-        // torsion energy
-
-        p_tor1 = paramsfbp(ktype,itype,jtype,ltype).p_tor1;
-        p_cot1 = paramsfbp(ktype,itype,jtype,ltype).p_cot1;
-        V1 = paramsfbp(ktype,itype,jtype,ltype).V1;
-        V2 = paramsfbp(ktype,itype,jtype,ltype).V2;
-        V3 = paramsfbp(ktype,itype,jtype,ltype).V3;
-
-        exp_tor1 = exp(p_tor1 * SQR(2.0 - d_BO_pi(i,j_index) - f11_DiDj));
-        exp_tor2_jl = exp(-p_tor2 * BOA_jl);
-        exp_cot2_jl = exp(-p_cot2 * SQR(BOA_jl - 1.5));
-        fn10 = (1.0 - exp_tor2_ik) * (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jl);
-
-        CV = 0.5 * (V1 * (1.0 + cos_omega) + V2 * exp_tor1 * (1.0 - cos2omega) + V3 * (1.0 + cos3omega));
-
-        e_tor = fn10 * sin_ijk * sin_jil * CV;
-        if (eflag) ev.ereax[6] += e_tor;
-
-        dfn11 = (-p_tor3 * exp_tor3_DiDj + (p_tor3 * exp_tor3_DiDj - p_tor4 * exp_tor4_DiDj) *
-                (2.0 + exp_tor3_DiDj) * exp_tor34_inv) * exp_tor34_inv;
-
-        CEtors1 = sin_ijk * sin_jil * CV;
-
-        CEtors2 = -fn10 * 2.0 * p_tor1 * V2 * exp_tor1 * (2.0 - d_BO_pi(i,j_index) - f11_DiDj) *
-                  (1.0 - SQR(cos_omega)) * sin_ijk * sin_jil;
-        CEtors3 = CEtors2 * dfn11;
-
-        CEtors4 = CEtors1 * p_tor2 * exp_tor2_ik * (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jl);
-        CEtors5 = CEtors1 * p_tor2 * (1.0 - exp_tor2_ik) * exp_tor2_ij * (1.0 - exp_tor2_jl);
-        CEtors6 = CEtors1 * p_tor2 * (1.0 - exp_tor2_ik) * (1.0 - exp_tor2_ij) * exp_tor2_jl;
-
-        cmn = -fn10 * CV;
-        CEtors7 = cmn * sin_jil * tan_ijk_i;
-        CEtors8 = cmn * sin_ijk * tan_jil_i;
-
-        CEtors9 = fn10 * sin_ijk * sin_jil *
-          (0.5 * V1 - 2.0 * V2 * exp_tor1 * cos_omega + 1.5 * V3 * (cos2omega + 2.0 * SQR(cos_omega)));
-
-        // 4-body conjugation energy
-
-        fn12 = exp_cot2_ik * exp_cot2_ij * exp_cot2_jl;
-        e_con = p_cot1 * fn12 * (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jil);
-        if (eflag) ev.ereax[7] += e_con;
-
-        Cconj = -2.0 * fn12 * p_cot1 * p_cot2 * (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jil);
-
-        CEconj1 = Cconj * (BOA_ik - 1.5e0);
-        CEconj2 = Cconj * (BOA_ij - 1.5e0);
-        CEconj3 = Cconj * (BOA_jl - 1.5e0);
-
-        CEconj4 = -p_cot1 * fn12 * (SQR(cos_omega) - 1.0) * sin_jil * tan_ijk_i;
-        CEconj5 = -p_cot1 * fn12 * (SQR(cos_omega) - 1.0) * sin_ijk * tan_jil_i;
-        CEconj6 = 2.0 * p_cot1 * fn12 * cos_omega * sin_ijk * sin_jil;
-
-        // forces
-
-        // contribution to bond order
-
-        a_Cdbopi(i,j_index) += CEtors2;
-
-        a_CdDelta[j] += CEtors3;
-        a_CdDelta[i] += CEtors3;
-
-        a_Cdbo(i,k_index) += CEtors4 + CEconj1;
-        a_Cdbo(i,j_index) += CEtors5 + CEconj2;
-        a_Cdbo(j,l_index) += CEtors6 + CEconj3; // trouble
-
-        const F_FLOAT coeff74 = CEtors7 + CEconj4;
-        const F_FLOAT coeff85 = CEtors8 + CEconj5;
-        const F_FLOAT coeff96 = CEtors9 + CEconj6;
-
-        const F_FLOAT inv_rij = 1.0 / rij;
-        const F_FLOAT inv_rik = 1.0 / rik;
-        const F_FLOAT inv_rjl = 1.0 / rjl;
-        const F_FLOAT inv_sin_ijk_rnd = 1.0 / sin_ijk_rnd;
-        const F_FLOAT inv_sin_jil_rnd = 1.0 / sin_jil_rnd;
-
-        #pragma unroll
-        for (int d = 0; d < 3; d++) {
-          // dcos_omega_di
-          F_FLOAT dcos_omega_dk = ((htra-arg*hnra) * inv_rik) * delik[d] - dellk[d];
-          dcos_omega_dk += (hthd-arg*hnhd) * inv_sin_ijk_rnd * -dcos_ijk_dk[d];
-          dcos_omega_dk *= 2.0 * inv_poem;
-
-          // dcos_omega_dj
-          F_FLOAT dcos_omega_di = -((htra-arg*hnra) * inv_rik) * delik[d] - htrb * inv_rij * delij[d];
-          dcos_omega_di += -(hthd-arg*hnhd) * inv_sin_ijk_rnd * dcos_ijk_di[d];
-          dcos_omega_di += -(hthe-arg*hnhe) * inv_sin_jil_rnd * dcos_jil_di[d];
-          dcos_omega_di *= 2.0 * inv_poem;
-
-          // dcos_omega_dk
-          F_FLOAT dcos_omega_dj = -((htrc-arg*hnrc) * inv_rjl) * deljl[d] + htrb * inv_rij * delij[d];
-          dcos_omega_dj += -(hthd-arg*hnhd) * inv_sin_ijk_rnd * dcos_ijk_dj[d];
-          dcos_omega_dj += -(hthe-arg*hnhe) * inv_sin_jil_rnd * dcos_jil_dj[d];
-          dcos_omega_dj *= 2.0 * inv_poem;
-
-          // dcos_omega_dl
-          F_FLOAT dcos_omega_dl = ((htrc-arg*hnrc) * inv_rjl) * deljl[d] + dellk[d];
-          dcos_omega_dl += (hthe-arg*hnhe) * inv_sin_jil_rnd * -dcos_jil_dk[d];
-          dcos_omega_dl *= 2.0 * inv_poem;
-
-          // dcos_theta_ijk
-          fi_tmp[d] = (coeff74) * dcos_ijk_di[d];
-          fj_tmp[d] = (coeff74) * dcos_ijk_dj[d];
-          fk_tmp[d] = (coeff74) * dcos_ijk_dk[d];
-
-          // dcos_theta_jil
-          fi_tmp[d] += (coeff85) * dcos_jil_di[d];
-          fj_tmp[d] += (coeff85) * dcos_jil_dj[d];
-          F_FLOAT fl_tmp =  (coeff85) * dcos_jil_dk[d];
-
-          // dcos_omega
-          fi_tmp[d] += (coeff96) * dcos_omega_di;
-          fj_tmp[d] += (coeff96) * dcos_omega_dj;
-          fk_tmp[d] += (coeff96) * dcos_omega_dk;
-          fl_tmp += (coeff96) * dcos_omega_dl;
-
-          // total forces
-          a_f(i,d) -= fi_tmp[d];
-          a_f(j,d) -= fj_tmp[d];
-          a_f(k,d) -= fk_tmp[d];
-          a_f(l,d) -= fl_tmp;
-        }
-
-        // per-atom energy/virial tally
-
-        if (EVFLAG) {
-          eng_tmp = e_tor + e_con;
-          //if (eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,eng_tmp,0.0,0.0,0.0,0.0);
-          if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,eng_tmp);
-          if (vflag_either) {
-              for (int d = 0; d < 3; d ++) delil[d] = x(l,d) - x(i,d);
-              for (int d = 0; d < 3; d ++) delkl[d] = x(l,d) - x(k,d);
-              this->template v_tally4<NEIGHFLAG>(ev,k,i,j,l,fk_tmp,fi_tmp,fj_tmp,delkl,delil,deljl);
-          }
-        }
+  p_tor1 = paramsfbp(ktype,itype,jtype,ltype).p_tor1;
+  p_cot1 = paramsfbp(ktype,itype,jtype,ltype).p_cot1;
+  V1 = paramsfbp(ktype,itype,jtype,ltype).V1;
+  V2 = paramsfbp(ktype,itype,jtype,ltype).V2;
+  V3 = paramsfbp(ktype,itype,jtype,ltype).V3;
 
+  exp_tor1 = exp(p_tor1 * SQR(2.0 - d_BO_pi(i,j_index) - f11_DiDj));
+  exp_tor2_jl = exp(-p_tor2 * BOA_jl);
+  exp_cot2_jl = exp(-p_cot2 * SQR(BOA_jl - 1.5));
+  fn10 = (1.0 - exp_tor2_ik) * (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jl);
 
+  CV = 0.5 * (V1 * (1.0 + cos_omega) + V2 * exp_tor1 * (1.0 - cos2omega) + V3 * (1.0 + cos3omega));
+
+  e_tor = fn10 * sin_ijk * sin_jil * CV;
+  if (eflag) ev.ereax[6] += e_tor;
+
+  dfn11 = (-p_tor3 * exp_tor3_DiDj + (p_tor3 * exp_tor3_DiDj - p_tor4 * exp_tor4_DiDj) *
+	  (2.0 + exp_tor3_DiDj) * exp_tor34_inv) * exp_tor34_inv;
+
+  CEtors1 = sin_ijk * sin_jil * CV;
+
+  CEtors2 = -fn10 * 2.0 * p_tor1 * V2 * exp_tor1 * (2.0 - d_BO_pi(i,j_index) - f11_DiDj) *
+	    (1.0 - SQR(cos_omega)) * sin_ijk * sin_jil;
+  CEtors3 = CEtors2 * dfn11;
+
+  CEtors4 = CEtors1 * p_tor2 * exp_tor2_ik * (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jl);
+  CEtors5 = CEtors1 * p_tor2 * (1.0 - exp_tor2_ik) * exp_tor2_ij * (1.0 - exp_tor2_jl);
+  CEtors6 = CEtors1 * p_tor2 * (1.0 - exp_tor2_ik) * (1.0 - exp_tor2_ij) * exp_tor2_jl;
+
+  cmn = -fn10 * CV;
+  CEtors7 = cmn * sin_jil * tan_ijk_i;
+  CEtors8 = cmn * sin_ijk * tan_jil_i;
+
+  CEtors9 = fn10 * sin_ijk * sin_jil *
+    (0.5 * V1 - 2.0 * V2 * exp_tor1 * cos_omega + 1.5 * V3 * (cos2omega + 2.0 * SQR(cos_omega)));
+
+  // 4-body conjugation energy
+
+  fn12 = exp_cot2_ik * exp_cot2_ij * exp_cot2_jl;
+  e_con = p_cot1 * fn12 * (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jil);
+  if (eflag) ev.ereax[7] += e_con;
+
+  Cconj = -2.0 * fn12 * p_cot1 * p_cot2 * (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jil);
+
+  CEconj1 = Cconj * (BOA_ik - 1.5e0);
+  CEconj2 = Cconj * (BOA_ij - 1.5e0);
+  CEconj3 = Cconj * (BOA_jl - 1.5e0);
+
+  CEconj4 = -p_cot1 * fn12 * (SQR(cos_omega) - 1.0) * sin_jil * tan_ijk_i;
+  CEconj5 = -p_cot1 * fn12 * (SQR(cos_omega) - 1.0) * sin_ijk * tan_jil_i;
+  CEconj6 = 2.0 * p_cot1 * fn12 * cos_omega * sin_ijk * sin_jil;
+
+  // forces
+
+  // contribution to bond order
+
+  a_Cdbopi(i,j_index) += CEtors2;
+
+  a_CdDelta[j] += CEtors3;
+  a_CdDelta[i] += CEtors3;
+
+  a_Cdbo(i,k_index) += CEtors4 + CEconj1;
+  a_Cdbo(i,j_index) += CEtors5 + CEconj2;
+  a_Cdbo(j,l_index) += CEtors6 + CEconj3;
+
+  const F_FLOAT coeff74 = CEtors7 + CEconj4;
+  const F_FLOAT coeff85 = CEtors8 + CEconj5;
+  const F_FLOAT coeff96 = CEtors9 + CEconj6;
+
+  const F_FLOAT inv_rij = 1.0 / rij;
+  const F_FLOAT inv_rik = 1.0 / rik;
+  const F_FLOAT inv_rjl = 1.0 / rjl;
+  const F_FLOAT inv_sin_ijk_rnd = 1.0 / sin_ijk_rnd;
+  const F_FLOAT inv_sin_jil_rnd = 1.0 / sin_jil_rnd;
+
+  #pragma unroll
+  for (int d = 0; d < 3; d++) {
+    // dcos_omega_di
+    F_FLOAT dcos_omega_dk = ((htra-arg*hnra) * inv_rik) * delik[d] - dellk[d];
+    dcos_omega_dk += (hthd-arg*hnhd) * inv_sin_ijk_rnd * -dcos_ijk_dk[d];
+    dcos_omega_dk *= 2.0 * inv_poem;
+
+    // dcos_omega_dj
+    F_FLOAT dcos_omega_di = -((htra-arg*hnra) * inv_rik) * delik[d] - htrb * inv_rij * delij[d];
+    dcos_omega_di += -(hthd-arg*hnhd) * inv_sin_ijk_rnd * dcos_ijk_di[d];
+    dcos_omega_di += -(hthe-arg*hnhe) * inv_sin_jil_rnd * dcos_jil_di[d];
+    dcos_omega_di *= 2.0 * inv_poem;
+
+    // dcos_omega_dk
+    F_FLOAT dcos_omega_dj = -((htrc-arg*hnrc) * inv_rjl) * deljl[d] + htrb * inv_rij * delij[d];
+    dcos_omega_dj += -(hthd-arg*hnhd) * inv_sin_ijk_rnd * dcos_ijk_dj[d];
+    dcos_omega_dj += -(hthe-arg*hnhe) * inv_sin_jil_rnd * dcos_jil_dj[d];
+    dcos_omega_dj *= 2.0 * inv_poem;
+
+    // dcos_omega_dl
+    F_FLOAT dcos_omega_dl = ((htrc-arg*hnrc) * inv_rjl) * deljl[d] + dellk[d];
+    dcos_omega_dl += (hthe-arg*hnhe) * inv_sin_jil_rnd * -dcos_jil_dk[d];
+    dcos_omega_dl *= 2.0 * inv_poem;
+
+    // dcos_theta_ijk
+    fi_tmp[d] = (coeff74) * dcos_ijk_di[d];
+    fj_tmp[d] = (coeff74) * dcos_ijk_dj[d];
+    fk_tmp[d] = (coeff74) * dcos_ijk_dk[d];
+
+    // dcos_theta_jil
+    fi_tmp[d] += (coeff85) * dcos_jil_di[d];
+    fj_tmp[d] += (coeff85) * dcos_jil_dj[d];
+    F_FLOAT fl_tmp =  (coeff85) * dcos_jil_dk[d];
+
+    // dcos_omega
+    fi_tmp[d] += (coeff96) * dcos_omega_di;
+    fj_tmp[d] += (coeff96) * dcos_omega_dj;
+    fk_tmp[d] += (coeff96) * dcos_omega_dk;
+    fl_tmp += (coeff96) * dcos_omega_dl;
+
+    // total forces
+    a_f(i,d) -= fi_tmp[d];
+    a_f(j,d) -= fj_tmp[d];
+    a_f(k,d) -= fk_tmp[d];
+    a_f(l,d) -= fl_tmp;
+  }
+
+  // per-atom energy/virial tally
+
+  if (EVFLAG) {
+    eng_tmp = e_tor + e_con;
+    //if (eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,eng_tmp,0.0,0.0,0.0,0.0);
+    if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,eng_tmp);
+    if (vflag_either) {
+	for (int d = 0; d < 3; d ++) delil[d] = x(l,d) - x(i,d);
+	for (int d = 0; d < 3; d ++) delkl[d] = x(l,d) - x(k,d);
+	this->template v_tally4<NEIGHFLAG>(ev,k,i,j,l,fk_tmp,fi_tmp,fj_tmp,delkl,delil,deljl);
+    }
+  }
 }
 
 template<class DeviceType>
diff --git a/src/REAXFF/reaxff_defs.h b/src/REAXFF/reaxff_defs.h
index 45fa182728..0650c518fe 100644
--- a/src/REAXFF/reaxff_defs.h
+++ b/src/REAXFF/reaxff_defs.h
@@ -56,6 +56,8 @@
 #define REAX_MAX_3BODY_PARAM 5
 #define REAX_MAX_4BODY_PARAM 5
 
+#define MIN_SINE 1e-10
+
 namespace ReaxFF {
 /******************* ENUMERATORS *************************/
 enum { BONDS, THREE_BODIES, HBONDS, FAR_NBRS, LIST_N };
diff --git a/src/REAXFF/reaxff_torsion_angles.cpp b/src/REAXFF/reaxff_torsion_angles.cpp
index 329f7b8a7a..2b94bf50ae 100644
--- a/src/REAXFF/reaxff_torsion_angles.cpp
+++ b/src/REAXFF/reaxff_torsion_angles.cpp
@@ -31,8 +31,6 @@
 
 #include <cmath>
 
-#define MIN_SINE 1e-10
-
 namespace ReaxFF {
   double Calculate_Omega(rvec dvec_ij, double r_ij, rvec dvec_jk, double r_jk,
                          rvec dvec_kl, double r_kl, rvec dvec_li, double r_li,
@@ -52,6 +50,11 @@ namespace ReaxFF {
     sin_jkl = sin(p_jkl->theta);
     cos_jkl = cos(p_jkl->theta);
 
+    if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk = MIN_SINE;
+    else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) sin_ijk = -MIN_SINE;
+    if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) sin_jkl = MIN_SINE;
+    else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) sin_jkl = -MIN_SINE;
+
     /* omega */
     unnorm_cos_omega = -rvec_Dot(dvec_ij, dvec_jk) * rvec_Dot(dvec_jk, dvec_kl) +
       SQR(r_jk) *  rvec_Dot(dvec_ij, dvec_kl);
@@ -71,22 +74,16 @@ namespace ReaxFF {
     hnhd = r_ij * r_kl * cos_ijk * sin_jkl;
     hnhe = r_ij * r_kl * sin_ijk * cos_jkl;
 
-    poem = 2.0 * r_ij * r_kl * sin_ijk * sin_jkl;
-    if (poem < 1e-20) poem = 1e-20;
-
     tel  = SQR(r_ij) + SQR(r_jk) + SQR(r_kl) - SQR(r_li) -
       2.0 * (r_ij * r_jk * cos_ijk - r_ij * r_kl * cos_ijk * cos_jkl +
               r_jk * r_kl * cos_jkl);
 
+    poem = 2.0 * r_ij * r_kl * sin_ijk * sin_jkl;
+
     arg  = tel / poem;
     if (arg >  1.0) arg =  1.0;
     if (arg < -1.0) arg = -1.0;
 
-    if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk = MIN_SINE;
-    else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) sin_ijk = -MIN_SINE;
-    if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) sin_jkl = MIN_SINE;
-    else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) sin_jkl = -MIN_SINE;
-
     // dcos_omega_di
     rvec_ScaledSum(dcos_omega_di, (htra-arg*hnra)/r_ij, dvec_ij, -1., dvec_li);
     rvec_ScaledAdd(dcos_omega_di,-(hthd-arg*hnhd)/sin_ijk, p_ijk->dcos_dk);

From 234b9f180a5ff02f1c23b5b528e5c4229fde714d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 May 2022 14:46:57 -0400
Subject: [PATCH 254/585] use clang-tidy and clang-format to
 update/modernize/simplify code

---
 src/COLVARS/colvarproxy_lammps.cpp            |  8 +--
 src/COLVARS/fix_colvars.cpp                   |  7 +--
 src/COLVARS/ndx_group.cpp                     |  2 +-
 src/ELECTRODE/ewald_electrode.cpp             |  2 +-
 src/ELECTRODE/pppm_electrode.cpp              |  3 +-
 unittest/c-library/test_library_commands.cpp  |  2 +-
 unittest/force-styles/test_angle_style.cpp    | 39 ++++++++-------
 unittest/force-styles/test_bond_style.cpp     | 38 +++++++-------
 unittest/force-styles/test_config_reader.cpp  |  2 +-
 unittest/force-styles/test_dihedral_style.cpp | 27 +++++-----
 unittest/force-styles/test_fix_timestep.cpp   | 49 ++++++++++++-------
 unittest/force-styles/test_improper_style.cpp | 27 +++++-----
 unittest/force-styles/test_pair_style.cpp     | 15 +++---
 unittest/formats/test_dump_atom.cpp           | 15 +++---
 unittest/formats/test_dump_cfg.cpp            |  4 +-
 unittest/formats/test_dump_custom.cpp         | 18 +++----
 unittest/formats/test_dump_local.cpp          |  4 +-
 unittest/formats/test_file_operations.cpp     | 10 ++--
 unittest/python/test_python_package.cpp       |  6 +--
 19 files changed, 146 insertions(+), 132 deletions(-)

diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp
index 0989460a75..eb03c14de7 100644
--- a/src/COLVARS/colvarproxy_lammps.cpp
+++ b/src/COLVARS/colvarproxy_lammps.cpp
@@ -117,7 +117,7 @@ void colvarproxy_lammps::init(const char *conf_file)
   if (_lmp->update->ntimestep != 0) {
     cvm::log("Setting initial step number from LAMMPS: "+
              cvm::to_str(_lmp->update->ntimestep)+"\n");
-    colvars->it = colvars->it_restart =
+    colvarmodule::it = colvarmodule::it_restart =
       static_cast<cvm::step_number>(_lmp->update->ntimestep);
   }
 
@@ -174,7 +174,7 @@ double colvarproxy_lammps::compute()
   } else {
     // Use the time step number from LAMMPS Update object
     if (_lmp->update->ntimestep - previous_step == 1) {
-      colvars->it++;
+      colvarmodule::it++;
       b_simulation_continuing = false;
     } else {
       // Cases covered by this condition:
@@ -209,7 +209,7 @@ double colvarproxy_lammps::compute()
 
   if (cvm::debug()) {
     cvm::log(std::string(cvm::line_marker)+
-             "colvarproxy_lammps, step no. "+cvm::to_str(colvars->it)+"\n"+
+             "colvarproxy_lammps, step no. "+cvm::to_str(colvarmodule::it)+"\n"+
              "Updating internal data.\n");
   }
 
@@ -269,7 +269,7 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1,
   double ytmp = pos2.y - pos1.y;
   double ztmp = pos2.z - pos1.z;
   _lmp->domain->minimum_image(xtmp,ytmp,ztmp);
-  return cvm::rvector(xtmp, ytmp, ztmp);
+  return {xtmp, ytmp, ztmp};
 }
 
 
diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp
index 02bf8d4347..a46e6318d0 100644
--- a/src/COLVARS/fix_colvars.cpp
+++ b/src/COLVARS/fix_colvars.cpp
@@ -135,8 +135,6 @@ static void rebuild_table_int(inthash_t *tptr) {
 
   /* free memory used by old table */
   free(old_bucket);
-
-  return;
 }
 
 /*
@@ -166,8 +164,6 @@ void inthash_init(inthash_t *tptr, int buckets) {
 
   /* allocate memory for table */
   tptr->bucket=(inthash_node_t **) calloc(tptr->size, sizeof(inthash_node_t *));
-
-  return;
 }
 
 /*
@@ -847,7 +843,6 @@ void FixColvars::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 {
   /* only process colvar forces on the outmost RESPA level. */
   if (ilevel == nlevels_respa-1) post_force(vflag);
-  return;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -939,7 +934,7 @@ void FixColvars::end_of_step()
 void FixColvars::write_restart(FILE *fp)
 {
   if (me == 0) {
-    std::string rest_text("");
+    std::string rest_text;
     proxy->serialize_status(rest_text);
     // TODO call write_output_files()
     const char *cvm_state = rest_text.c_str();
diff --git a/src/COLVARS/ndx_group.cpp b/src/COLVARS/ndx_group.cpp
index 9560c41c6a..34b3bd7dae 100644
--- a/src/COLVARS/ndx_group.cpp
+++ b/src/COLVARS/ndx_group.cpp
@@ -76,7 +76,7 @@ void Ndx2Group::command(int narg, char **arg)
   int len;
   bigint num;
   FILE *fp;
-  std::string name = "", next;
+  std::string name, next;
 
   if (narg < 1) error->all(FLERR,"Illegal ndx2group command");
   if (atom->tag_enable == 0)
diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp
index d84ef317ff..4e47d955ef 100644
--- a/src/ELECTRODE/ewald_electrode.cpp
+++ b/src/ELECTRODE/ewald_electrode.cpp
@@ -40,7 +40,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-EwaldElectrode::EwaldElectrode(LAMMPS *lmp) : Ewald(lmp), ElectrodeKSpace()
+EwaldElectrode::EwaldElectrode(LAMMPS *lmp) : Ewald(lmp)
 {
   eikr_step = -1;
 }
diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp
index 9733c47b14..91d6acc2d5 100644
--- a/src/ELECTRODE/pppm_electrode.cpp
+++ b/src/ELECTRODE/pppm_electrode.cpp
@@ -65,8 +65,7 @@ enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM };
 /* ---------------------------------------------------------------------- */
 
 PPPMElectrode::PPPMElectrode(LAMMPS *lmp) :
-    PPPM(lmp), ElectrodeKSpace(), electrolyte_density_brick(nullptr),
-    electrolyte_density_fft(nullptr)
+    PPPM(lmp), electrolyte_density_brick(nullptr), electrolyte_density_fft(nullptr)
 {
   group_group_enable = 0;
   electrolyte_density_brick = nullptr;
diff --git a/unittest/c-library/test_library_commands.cpp b/unittest/c-library/test_library_commands.cpp
index f1cc51d8d9..d4e326cd36 100644
--- a/unittest/c-library/test_library_commands.cpp
+++ b/unittest/c-library/test_library_commands.cpp
@@ -104,7 +104,7 @@ TEST_F(LibraryCommands, from_list)
 
 TEST_F(LibraryCommands, from_string)
 {
-    std::string cmds("");
+    std::string cmds;
 
     for (auto &inp : demo_input) {
         cmds += inp;
diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index a617ec1783..82a4731492 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -32,8 +32,8 @@
 #include "input.h"
 #include "lammps.h"
 #include "modify.h"
-#include "universe.h"
 #include "platform.h"
+#include "universe.h"
 
 #include <cctype>
 #include <cstdio>
@@ -90,7 +90,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
 
     // utility lambdas to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -133,7 +133,7 @@ void run_lammps(LAMMPS *lmp)
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("fix 1 all nve");
@@ -148,7 +148,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("clear");
@@ -175,7 +175,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
 {
     // utility lambdas to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -226,7 +226,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     }
 
     const int natoms = lmp->atom->natoms;
-    std::string block("");
+    std::string block;
 
     YamlWriter writer(outfile);
 
@@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->angle->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                         stress[1], stress[2], stress[3], stress[4], stress[5]);
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
@@ -297,10 +297,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     writer.emit_block("run_forces", block);
 
     cleanup_lammps(lmp, config);
-    return;
 }
 
-
 TEST(AngleStyle, plain)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
@@ -335,7 +333,7 @@ TEST(AngleStyle, plain)
     double epsilon = test_config.epsilon;
 
     ErrorStats stats;
-    auto angle  = lmp->force->angle;
+    auto angle = lmp->force->angle;
 
     EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
     EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon);
@@ -365,10 +363,11 @@ TEST(AngleStyle, plain)
 
     // skip over these tests if newton bond is forced to be on
     if (lmp->force->newton_bond == 0) {
-        angle  = lmp->force->angle;
+        angle = lmp->force->angle;
 
         EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
-        EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, 2*epsilon);
+        EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress,
+                      2 * epsilon);
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
@@ -393,7 +392,7 @@ TEST(AngleStyle, plain)
     restart_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    angle  = lmp->force->angle;
+    angle = lmp->force->angle;
     EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon);
     EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon);
 
@@ -405,7 +404,7 @@ TEST(AngleStyle, plain)
     data_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    angle  = lmp->force->angle;
+    angle = lmp->force->angle;
     EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon);
     EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon);
 
@@ -455,7 +454,7 @@ TEST(AngleStyle, omp)
     double epsilon = 5.0 * test_config.epsilon;
 
     ErrorStats stats;
-    auto angle  = lmp->force->angle;
+    auto angle = lmp->force->angle;
 
     EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
     EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, 10 * epsilon);
@@ -488,10 +487,11 @@ TEST(AngleStyle, omp)
 
     // skip over these tests if newton bond is forced to be on
     if (lmp->force->newton_bond == 0) {
-        angle  = lmp->force->angle;
+        angle = lmp->force->angle;
 
         EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
-        EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, 10 * epsilon);
+        EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress,
+                      10 * epsilon);
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
@@ -502,7 +502,8 @@ TEST(AngleStyle, omp)
         if (!verbose) ::testing::internal::GetCapturedStdout();
 
         EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
-        EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, 10 * epsilon);
+        EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress,
+                      10 * epsilon);
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
@@ -556,7 +557,7 @@ TEST(AngleStyle, single)
 
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     // now start over
diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp
index a851f4341f..d0d8f26b6e 100644
--- a/unittest/force-styles/test_bond_style.cpp
+++ b/unittest/force-styles/test_bond_style.cpp
@@ -32,8 +32,8 @@
 #include "input.h"
 #include "lammps.h"
 #include "modify.h"
-#include "universe.h"
 #include "platform.h"
+#include "universe.h"
 
 #include <cctype>
 #include <cstdio>
@@ -90,7 +90,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
 
     // utility lambdas to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -133,7 +133,7 @@ void run_lammps(LAMMPS *lmp)
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("fix 1 all nve");
@@ -148,7 +148,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("clear");
@@ -175,7 +175,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
 {
     // utility lambdas to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -226,7 +226,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     }
 
     const int natoms = lmp->atom->natoms;
-    std::string block("");
+    std::string block;
 
     YamlWriter writer(outfile);
 
@@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->bond->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                         stress[1], stress[2], stress[3], stress[4], stress[5]);
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
@@ -297,7 +297,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     writer.emit_block("run_forces", block);
 
     cleanup_lammps(lmp, config);
-    return;
 }
 
 TEST(BondStyle, plain)
@@ -334,7 +333,7 @@ TEST(BondStyle, plain)
     double epsilon = test_config.epsilon;
 
     ErrorStats stats;
-    auto bond   = lmp->force->bond;
+    auto bond = lmp->force->bond;
 
     EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
     EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, epsilon);
@@ -364,10 +363,11 @@ TEST(BondStyle, plain)
 
     // skip over these tests if newton bond is forced to be on
     if (lmp->force->newton_bond == 0) {
-        bond   = lmp->force->bond;
+        bond = lmp->force->bond;
 
         EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
-        EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress, 2 * epsilon);
+        EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress,
+                      2 * epsilon);
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
@@ -392,7 +392,7 @@ TEST(BondStyle, plain)
     restart_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    bond   = lmp->force->bond;
+    bond = lmp->force->bond;
 
     EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon);
     EXPECT_STRESS("restart_stress", bond->virial, test_config.init_stress, epsilon);
@@ -405,7 +405,7 @@ TEST(BondStyle, plain)
     data_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    bond   = lmp->force->bond;
+    bond = lmp->force->bond;
 
     EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon);
     EXPECT_STRESS("data_stress", bond->virial, test_config.init_stress, epsilon);
@@ -456,7 +456,7 @@ TEST(BondStyle, omp)
     double epsilon = 5.0 * test_config.epsilon;
 
     ErrorStats stats;
-    auto bond   = lmp->force->bond;
+    auto bond = lmp->force->bond;
 
     EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
     EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, 10 * epsilon);
@@ -489,10 +489,11 @@ TEST(BondStyle, omp)
 
     // skip over these tests if newton bond is forced to be on
     if (lmp->force->newton_bond == 0) {
-        bond   = lmp->force->bond;
+        bond = lmp->force->bond;
 
         EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
-        EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress, 10 * epsilon);
+        EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress,
+                      10 * epsilon);
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
@@ -503,7 +504,8 @@ TEST(BondStyle, omp)
         if (!verbose) ::testing::internal::GetCapturedStdout();
 
         EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
-        EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress, 10 * epsilon);
+        EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress,
+                      10 * epsilon);
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
@@ -557,7 +559,7 @@ TEST(BondStyle, single)
 
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     // now start over
diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp
index d152b4fcf4..d920128862 100644
--- a/unittest/force-styles/test_config_reader.cpp
+++ b/unittest/force-styles/test_config_reader.cpp
@@ -29,7 +29,7 @@
 using LAMMPS_NS::utils::split_words;
 using LAMMPS_NS::utils::trim;
 
-TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(config)
+TestConfigReader::TestConfigReader(TestConfig &config) : config(config)
 {
     consumers["lammps_version"] = &TestConfigReader::lammps_version;
     consumers["tags"]           = &TestConfigReader::tags;
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index 0156e8e021..3f3e1248e8 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -32,8 +32,8 @@
 #include "input.h"
 #include "lammps.h"
 #include "modify.h"
-#include "universe.h"
 #include "platform.h"
+#include "universe.h"
 
 #include <cctype>
 #include <cstdio>
@@ -90,7 +90,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
 
     // utility lambdas to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -133,7 +133,7 @@ void run_lammps(LAMMPS *lmp)
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("fix 1 all nve");
@@ -148,7 +148,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("clear");
@@ -175,7 +175,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
 {
     // utility lambdas to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -235,7 +235,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     }
 
     const int natoms = lmp->atom->natoms;
-    std::string block("");
+    std::string block;
 
     YamlWriter writer(outfile);
 
@@ -288,7 +288,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->dihedral->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                         stress[1], stress[2], stress[3], stress[4], stress[5]);
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
@@ -300,7 +300,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     writer.emit_block("run_forces", block);
 
     cleanup_lammps(lmp, config);
-    return;
 }
 
 TEST(DihedralStyle, plain)
@@ -370,7 +369,8 @@ TEST(DihedralStyle, plain)
         dihedral = lmp->force->dihedral;
 
         EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
-        EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress, epsilon);
+        EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress,
+                      epsilon);
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
@@ -462,7 +462,8 @@ TEST(DihedralStyle, omp)
     auto dihedral = lmp->force->dihedral;
 
     EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
-    EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress, 10 * epsilon);
+    EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress,
+                  10 * epsilon);
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
@@ -495,7 +496,8 @@ TEST(DihedralStyle, omp)
         dihedral = lmp->force->dihedral;
 
         EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
-        EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress, 10 * epsilon);
+        EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress,
+                      10 * epsilon);
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
@@ -506,7 +508,8 @@ TEST(DihedralStyle, omp)
         if (!verbose) ::testing::internal::GetCapturedStdout();
 
         EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
-        EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress, 10 * epsilon);
+        EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress,
+                      10 * epsilon);
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index fcf6be39d3..64aa54e96b 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -34,10 +34,10 @@
 #include "lammps.h"
 #include "modify.h"
 #include "pair.h"
+#include "platform.h"
 #include "universe.h"
 #include "utils.h"
 #include "variable.h"
-#include "platform.h"
 
 #include <cctype>
 #include <cstdio>
@@ -92,7 +92,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool use
 
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("variable input_dir index " + INPUT_FOLDER);
@@ -143,7 +143,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("clear");
@@ -184,7 +184,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     }
 
     const int natoms = lmp->atom->natoms;
-    std::string block("");
+    std::string block;
     YamlWriter writer(outfile);
 
     // write yaml header
@@ -204,8 +204,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
         if (fix->thermo_virial) {
             auto stress = fix->virial;
             block       = fmt::format("{:23.16e} {:23.16e} {:23.16e} "
-                                            "{:23.16e} {:23.16e} {:23.16e}",
-                                      stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
+                                "{:23.16e} {:23.16e} {:23.16e}",
+                                stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
             writer.emit_block("run_stress", block);
         }
 
@@ -243,7 +243,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     }
     writer.emit_block("run_vel", block);
     cleanup_lammps(lmp, config);
-    return;
 }
 
 TEST(FixTimestep, plain)
@@ -293,7 +292,8 @@ TEST(FixTimestep, plain)
     } else {
         Fix *fix = lmp->modify->fix[ifix];
         if (fix->thermo_virial) {
-            EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, epsilon);
+            EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress,
+                          epsilon);
         }
 
         stats.reset();
@@ -342,7 +342,8 @@ TEST(FixTimestep, plain)
     } else {
         Fix *fix = lmp->modify->fix[ifix];
         if (fix->thermo_virial) {
-            EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, epsilon);
+            EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress,
+                          epsilon);
         }
 
         stats.reset();
@@ -380,7 +381,8 @@ TEST(FixTimestep, plain)
         } else {
             Fix *fix = lmp->modify->fix[ifix];
             if (fix->thermo_virial) {
-                EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, epsilon);
+                EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress,
+                              epsilon);
             }
 
             stats.reset();
@@ -432,7 +434,8 @@ TEST(FixTimestep, plain)
         } else {
             Fix *fix = lmp->modify->fix[ifix];
             if (fix->thermo_virial) {
-                EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
+                EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress,
+                              1000 * epsilon);
             }
 
             stats.reset();
@@ -469,7 +472,8 @@ TEST(FixTimestep, plain)
         } else {
             Fix *fix = lmp->modify->fix[ifix];
             if (fix->thermo_virial) {
-                EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
+                EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress,
+                              1000 * epsilon);
             }
 
             stats.reset();
@@ -507,7 +511,8 @@ TEST(FixTimestep, plain)
             } else {
                 Fix *fix = lmp->modify->fix[ifix];
                 if (fix->thermo_virial) {
-                    EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
+                    EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress,
+                                  1000 * epsilon);
                 }
 
                 stats.reset();
@@ -587,7 +592,8 @@ TEST(FixTimestep, omp)
     } else {
         Fix *fix = lmp->modify->fix[ifix];
         if (fix->thermo_virial) {
-            EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, epsilon);
+            EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress,
+                          epsilon);
         }
 
         stats.reset();
@@ -636,7 +642,8 @@ TEST(FixTimestep, omp)
     } else {
         Fix *fix = lmp->modify->fix[ifix];
         if (fix->thermo_virial) {
-            EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, epsilon);
+            EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress,
+                          epsilon);
         }
 
         stats.reset();
@@ -674,7 +681,8 @@ TEST(FixTimestep, omp)
         } else {
             Fix *fix = lmp->modify->fix[ifix];
             if (fix->thermo_virial) {
-                EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, epsilon);
+                EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress,
+                              epsilon);
             }
 
             stats.reset();
@@ -725,7 +733,8 @@ TEST(FixTimestep, omp)
         } else {
             Fix *fix = lmp->modify->fix[ifix];
             if (fix->thermo_virial) {
-                EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
+                EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress,
+                              1000 * epsilon);
             }
 
             stats.reset();
@@ -762,7 +771,8 @@ TEST(FixTimestep, omp)
         } else {
             Fix *fix = lmp->modify->fix[ifix];
             if (fix->thermo_virial) {
-                EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
+                EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress,
+                              1000 * epsilon);
             }
 
             stats.reset();
@@ -800,7 +810,8 @@ TEST(FixTimestep, omp)
             } else {
                 Fix *fix = lmp->modify->fix[ifix];
                 if (fix->thermo_virial) {
-                    EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
+                    EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress,
+                                  1000 * epsilon);
                 }
 
                 stats.reset();
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
index 49b7d22cad..3d2719f7d0 100644
--- a/unittest/force-styles/test_improper_style.cpp
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -32,8 +32,8 @@
 #include "input.h"
 #include "lammps.h"
 #include "modify.h"
-#include "universe.h"
 #include "platform.h"
+#include "universe.h"
 
 #include <cctype>
 #include <cstdio>
@@ -90,7 +90,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
 
     // utility lambdas to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -133,7 +133,7 @@ void run_lammps(LAMMPS *lmp)
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("fix 1 all nve");
@@ -148,7 +148,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("clear");
@@ -175,7 +175,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
 {
     // utility lambdas to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -226,7 +226,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     }
 
     const int natoms = lmp->atom->natoms;
-    std::string block("");
+    std::string block;
 
     YamlWriter writer(outfile);
 
@@ -279,7 +279,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->improper->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                         stress[1], stress[2], stress[3], stress[4], stress[5]);
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
@@ -291,7 +291,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     writer.emit_block("run_forces", block);
 
     cleanup_lammps(lmp, config);
-    return;
 }
 
 TEST(ImproperStyle, plain)
@@ -361,7 +360,8 @@ TEST(ImproperStyle, plain)
         improper = lmp->force->improper;
 
         EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
-        EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress, 2 * epsilon);
+        EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress,
+                      2 * epsilon);
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
@@ -453,7 +453,8 @@ TEST(ImproperStyle, omp)
     auto improper = lmp->force->improper;
 
     EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
-    EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress, 10 * epsilon);
+    EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress,
+                  10 * epsilon);
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
@@ -486,7 +487,8 @@ TEST(ImproperStyle, omp)
         improper = lmp->force->improper;
 
         EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
-        EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress, 10 * epsilon);
+        EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress,
+                      10 * epsilon);
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
@@ -497,7 +499,8 @@ TEST(ImproperStyle, omp)
         if (!verbose) ::testing::internal::GetCapturedStdout();
 
         EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
-        EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress, 10 * epsilon);
+        EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress,
+                      10 * epsilon);
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index 0c8dc16c77..e56a5bba1c 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -91,7 +91,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
 
     // utility lambdas to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -142,7 +142,7 @@ void run_lammps(LAMMPS *lmp)
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("fix 1 all nve");
@@ -157,7 +157,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool nofdotr = false, bo
 {
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("clear");
@@ -188,7 +188,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
 {
     // utility lambdas to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -239,7 +239,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     }
 
     const int natoms = lmp->atom->natoms;
-    std::string block("");
+    std::string block;
 
     YamlWriter writer(outfile);
 
@@ -316,7 +316,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     writer.emit_block("run_forces", block);
 
     cleanup_lammps(lmp, config);
-    return;
 }
 
 TEST(PairStyle, plain)
@@ -1085,7 +1084,7 @@ TEST(PairStyle, single)
 
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     command("clear");
@@ -1317,7 +1316,7 @@ TEST(PairStyle, extract)
 
     // utility lambda to improve readability
     auto command = [&](const std::string &line) {
-        lmp->input->one(line.c_str());
+        lmp->input->one(line);
     };
 
     if (!verbose) ::testing::internal::CaptureStdout();
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index d1b22d7827..702325f2fb 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -39,22 +39,23 @@ public:
         END_HIDE_OUTPUT();
     }
 
-    std::string dump_filename(std::string ident)
+    std::string dump_filename(const std::string &ident)
     {
         return fmt::format("dump_{}_{}.melt", dump_style, ident);
     }
 
-    std::string text_dump_filename(std::string ident)
+    std::string text_dump_filename(const std::string &ident)
     {
         return fmt::format("dump_{}_text_{}.melt", dump_style, ident);
     }
 
-    std::string binary_dump_filename(std::string ident)
+    std::string binary_dump_filename(const std::string &ident)
     {
         return fmt::format("dump_{}_binary_{}.melt.bin", dump_style, ident);
     }
 
-    void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps)
+    void generate_dump(const std::string &dump_file, const std::string &dump_modify_options,
+                       int ntimesteps)
     {
         BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id all {} 1 {}", dump_style, dump_file));
@@ -81,8 +82,8 @@ public:
         END_HIDE_OUTPUT();
     }
 
-    void generate_text_and_binary_dump(std::string text_file, std::string binary_file,
-                                       std::string dump_modify_options, int ntimesteps)
+    void generate_text_and_binary_dump(const std::string &text_file, const std::string &binary_file,
+                                       const std::string &dump_modify_options, int ntimesteps)
     {
         BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file));
@@ -97,7 +98,7 @@ public:
         END_HIDE_OUTPUT();
     }
 
-    std::string convert_binary_to_text(std::string binary_file)
+    std::string convert_binary_to_text(const std::string &binary_file)
     {
         BEGIN_HIDE_OUTPUT();
         std::string cmdline = fmt::format("\"{}\" {}", BINARY2TXT_EXECUTABLE, binary_file);
diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp
index c2ab96c5ed..e51da8331a 100644
--- a/unittest/formats/test_dump_cfg.cpp
+++ b/unittest/formats/test_dump_cfg.cpp
@@ -27,8 +27,8 @@ class DumpCfgTest : public MeltTest {
     std::string dump_style = "cfg";
 
 public:
-    void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options,
-                       int ntimesteps)
+    void generate_dump(const std::string &dump_file, const std::string &fields,
+                       const std::string &dump_modify_options, int ntimesteps)
     {
         BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields));
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index 39cb4ffd27..72b4adcc87 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -37,23 +37,23 @@ public:
         END_HIDE_OUTPUT();
     }
 
-    std::string dump_filename(std::string ident)
+    std::string dump_filename(const std::string &ident)
     {
         return fmt::format("dump_{}_{}.melt", dump_style, ident);
     }
 
-    std::string text_dump_filename(std::string ident)
+    std::string text_dump_filename(const std::string &ident)
     {
         return fmt::format("dump_{}_text_{}.melt", dump_style, ident);
     }
 
-    std::string binary_dump_filename(std::string ident)
+    std::string binary_dump_filename(const std::string &ident)
     {
         return fmt::format("dump_{}_binary_{}.melt.bin", dump_style, ident);
     }
 
-    void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options,
-                       int ntimesteps)
+    void generate_dump(const std::string &dump_file, const std::string &fields,
+                       const std::string &dump_modify_options, int ntimesteps)
     {
         BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields));
@@ -80,9 +80,9 @@ public:
         END_HIDE_OUTPUT();
     }
 
-    void generate_text_and_binary_dump(std::string text_file, std::string binary_file,
-                                       std::string fields, std::string dump_modify_options,
-                                       int ntimesteps)
+    void generate_text_and_binary_dump(const std::string &text_file, const std::string &binary_file,
+                                       const std::string &fields,
+                                       const std::string &dump_modify_options, int ntimesteps)
     {
         BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields));
@@ -97,7 +97,7 @@ public:
         END_HIDE_OUTPUT();
     }
 
-    std::string convert_binary_to_text(std::string binary_file)
+    std::string convert_binary_to_text(const std::string &binary_file)
     {
         BEGIN_HIDE_OUTPUT();
         std::string cmdline = fmt::format("\"{}\" {}", BINARY2TXT_EXECUTABLE, binary_file);
diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp
index 5471145309..c548427201 100644
--- a/unittest/formats/test_dump_local.cpp
+++ b/unittest/formats/test_dump_local.cpp
@@ -39,8 +39,8 @@ public:
         END_HIDE_OUTPUT();
     }
 
-    void generate_dump(std::string dump_file, std::string dump_options,
-                       std::string dump_modify_options, int ntimesteps)
+    void generate_dump(const std::string &dump_file, const std::string &dump_options,
+                       const std::string &dump_modify_options, int ntimesteps)
     {
         BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, dump_options));
diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index fdb3e1a815..48d043b824 100644
--- a/unittest/formats/test_file_operations.cpp
+++ b/unittest/formats/test_file_operations.cpp
@@ -322,7 +322,7 @@ TEST_F(FileOperationsTest, write_restart)
     command("write_restart multi-%.restart");
     command("write_restart multi2-%.restart fileper 2");
     command("write_restart multi3-%.restart nfile 1");
-    if (info->has_package("MPIIO")) command("write_restart test.restart.mpiio");
+    if (Info::has_package("MPIIO")) command("write_restart test.restart.mpiio");
     END_HIDE_OUTPUT();
 
     ASSERT_FILE_EXISTS("noinit.restart");
@@ -334,11 +334,11 @@ TEST_F(FileOperationsTest, write_restart)
     ASSERT_FILE_EXISTS("multi2-0.restart");
     ASSERT_FILE_EXISTS("multi3-base.restart");
     ASSERT_FILE_EXISTS("multi3-0.restart");
-    if (info->has_package("MPIIO")) {
+    if (Info::has_package("MPIIO")) {
         ASSERT_FILE_EXISTS("test.restart.mpiio");
     }
 
-    if (!info->has_package("MPIIO")) {
+    if (!Info::has_package("MPIIO")) {
         TEST_FAILURE(".*ERROR: Writing to MPI-IO filename when MPIIO package is not inst.*",
                      command("write_restart test.restart.mpiio"););
     } else {
@@ -395,7 +395,7 @@ TEST_F(FileOperationsTest, write_restart)
     delete_file("multi3-base.restart");
     delete_file("multi3-0.restart");
     delete_file("triclinic.restart");
-    if (info->has_package("MPIIO")) delete_file("test.restart.mpiio");
+    if (Info::has_package("MPIIO")) delete_file("test.restart.mpiio");
 }
 
 TEST_F(FileOperationsTest, write_data)
@@ -492,7 +492,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. "
                      "Death tests will be skipped\n";
 
diff --git a/unittest/python/test_python_package.cpp b/unittest/python/test_python_package.cpp
index db7a7a41b6..377c3a7549 100644
--- a/unittest/python/test_python_package.cpp
+++ b/unittest/python/test_python_package.cpp
@@ -52,7 +52,7 @@ class PythonPackageTest : public LAMMPSTest {
 protected:
     void InitSystem() override
     {
-        if (!info->has_package("PYTHON")) GTEST_SKIP();
+        if (!Info::has_package("PYTHON")) GTEST_SKIP();
 
         HIDE_OUTPUT([&] {
             command("units real");
@@ -73,7 +73,7 @@ class FixPythonInvokeTest : public MeltTest {
 protected:
     void InitSystem() override
     {
-        if (!info->has_package("PYTHON")) GTEST_SKIP();
+        if (!Info::has_package("PYTHON")) GTEST_SKIP();
 
         MeltTest::InitSystem();
     }
@@ -309,7 +309,7 @@ TEST_F(FixPythonInvokeTest, end_of_step)
     auto output = CAPTURE_OUTPUT([&] {
         command("run 50");
     });
-    fprintf(stderr,"lines: %s\n",output.c_str());
+    fprintf(stderr, "lines: %s\n", output.c_str());
     auto lines = utils::split_lines(output);
     int count  = 0;
 

From b675372d992c6d606f5c2846008ba74f35a68ef2 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 31 May 2022 14:44:18 -0600
Subject: [PATCH 255/585] Use MIN_SINE and add comment

---
 src/KOKKOS/pair_reaxff_kokkos.cpp | 27 +++++++++++++++------------
 1 file changed, 15 insertions(+), 12 deletions(-)

diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index c7924773a9..2764f665a6 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -3063,10 +3063,10 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTorsionPreproces
   }
 
   sin_ijk = sin(theta_ijk);
-  if (sin_ijk >= 0 && sin_ijk <= 1e-10)
-    tan_ijk_i = cos_ijk / 1e-10;
-  else if (sin_ijk <= 0 && sin_ijk >= -1e-10)
-    tan_ijk_i = -cos_ijk / 1e-10;
+  if (sin_ijk >= 0 && sin_ijk <= MIN_SINE)
+    tan_ijk_i = cos_ijk / MIN_SINE;
+  else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE)
+    tan_ijk_i = -cos_ijk / MIN_SINE;
   else tan_ijk_i = cos_ijk / sin_ijk;
 
   exp_tor2_ik = exp(-p_tor2 * BOA_ik);
@@ -3097,23 +3097,26 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTorsionPreproces
   }
 
   sin_jil = sin(theta_jil);
-  if (sin_jil >= 0 && sin_jil <= 1e-10)
-    tan_jil_i = cos_jil / 1e-10;
-  else if (sin_jil <= 0 && sin_jil >= -1e-10)
-    tan_jil_i = -cos_jil / 1e-10;
+  if (sin_jil >= 0 && sin_jil <= MIN_SINE)
+    tan_jil_i = cos_jil / MIN_SINE;
+  else if (sin_jil <= 0 && sin_jil >= -MIN_SINE)
+    tan_jil_i = -cos_jil / MIN_SINE;
   else tan_jil_i = cos_jil / sin_jil;
 
   for (int d = 0; d < 3; d ++) dellk[d] = x(k,d) - x(l,d);
   const F_FLOAT rsqlk = dellk[0]*dellk[0] + dellk[1]*dellk[1] + dellk[2]*dellk[2];
   const F_FLOAT rlk = sqrt(rsqlk);
 
+  // non-Kokkos ReaxFF has a separate function for computing omega, which
+  //  limits the scope of the MIN_SINE statements below
+
   F_FLOAT sin_ijk_rnd = sin_ijk;
   F_FLOAT sin_jil_rnd = sin_jil;
 
-  if (sin_ijk >= 0 && sin_ijk <= 1e-10) sin_ijk_rnd = 1e-10;
-  else if (sin_ijk <= 0 && sin_ijk >= -1e-10) sin_ijk_rnd = -1e-10;
-  if (sin_jil >= 0 && sin_jil <= 1e-10) sin_jil_rnd = 1e-10;
-  else if (sin_jil <= 0 && sin_jil >= -1e-10) sin_jil_rnd = -1e-10;
+  if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk_rnd = MIN_SINE;
+  else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) sin_ijk_rnd = -MIN_SINE;
+  if (sin_jil >= 0 && sin_jil <= MIN_SINE) sin_jil_rnd = MIN_SINE;
+  else if (sin_jil <= 0 && sin_jil >= -MIN_SINE) sin_jil_rnd = -MIN_SINE;
 
   F_FLOAT unnorm_cos_omega, unnorm_sin_omega, omega;
   F_FLOAT htra, htrb, htrc, hthd, hthe, hnra, hnrc, hnhd, hnhe;

From ef6c48dad7f563c707cec52eec30029a236f1c24 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 31 May 2022 14:53:17 -0600
Subject: [PATCH 256/585] Whack tabs

---
 src/KOKKOS/pair_reaxff_kokkos.cpp | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index 2764f665a6..628241b8bd 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -2893,10 +2893,10 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeAngularPreproces
   p_coa1 = paramsthbp(jtype,itype,ktype).p_coa1;
   exp_coa2 = exp(p_coa2 * Delta_val);
   e_coa = p_coa1 / (1. + exp_coa2) *
-	  exp(-p_coa3 * SQR(d_total_bo[j]-BOA_ij)) *
-	  exp(-p_coa3 * SQR(d_total_bo[k]-BOA_ik)) *
-	  exp(-p_coa4 * SQR(BOA_ij - 1.5)) *
-	  exp(-p_coa4 * SQR(BOA_ik - 1.5));
+          exp(-p_coa3 * SQR(d_total_bo[j]-BOA_ij)) *
+          exp(-p_coa3 * SQR(d_total_bo[k]-BOA_ik)) *
+          exp(-p_coa4 * SQR(BOA_ij - 1.5)) *
+          exp(-p_coa4 * SQR(BOA_ik - 1.5));
 
   CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa;
   CEcoa2 = -2 * p_coa4 * (BOA_ik - 1.5) * e_coa;
@@ -3148,7 +3148,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTorsionPreproces
   hnhe = rik * rjl * sin_ijk_rnd * cos_jil;
 
   tel = SQR(rik) + SQR(rij) + SQR(rjl) - SQR(rlk) -
-	2.0 * (rik * rij * cos_ijk - rik * rjl * cos_ijk * cos_jil + rij * rjl * cos_jil);
+        2.0 * (rik * rij * cos_ijk - rik * rjl * cos_ijk * cos_jil + rij * rjl * cos_jil);
 
   poem = 2.0 * rik * rjl * sin_ijk_rnd * sin_jil_rnd;
   F_FLOAT inv_poem = 1.0 / poem;
@@ -3180,12 +3180,12 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTorsionPreproces
   if (eflag) ev.ereax[6] += e_tor;
 
   dfn11 = (-p_tor3 * exp_tor3_DiDj + (p_tor3 * exp_tor3_DiDj - p_tor4 * exp_tor4_DiDj) *
-	  (2.0 + exp_tor3_DiDj) * exp_tor34_inv) * exp_tor34_inv;
+          (2.0 + exp_tor3_DiDj) * exp_tor34_inv) * exp_tor34_inv;
 
   CEtors1 = sin_ijk * sin_jil * CV;
 
   CEtors2 = -fn10 * 2.0 * p_tor1 * V2 * exp_tor1 * (2.0 - d_BO_pi(i,j_index) - f11_DiDj) *
-	    (1.0 - SQR(cos_omega)) * sin_ijk * sin_jil;
+            (1.0 - SQR(cos_omega)) * sin_ijk * sin_jil;
   CEtors3 = CEtors2 * dfn11;
 
   CEtors4 = CEtors1 * p_tor2 * exp_tor2_ik * (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jl);
@@ -3292,9 +3292,9 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTorsionPreproces
     //if (eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,eng_tmp,0.0,0.0,0.0,0.0);
     if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,eng_tmp);
     if (vflag_either) {
-	for (int d = 0; d < 3; d ++) delil[d] = x(l,d) - x(i,d);
-	for (int d = 0; d < 3; d ++) delkl[d] = x(l,d) - x(k,d);
-	this->template v_tally4<NEIGHFLAG>(ev,k,i,j,l,fk_tmp,fi_tmp,fj_tmp,delkl,delil,deljl);
+        for (int d = 0; d < 3; d ++) delil[d] = x(l,d) - x(i,d);
+        for (int d = 0; d < 3; d ++) delkl[d] = x(l,d) - x(k,d);
+        this->template v_tally4<NEIGHFLAG>(ev,k,i,j,l,fk_tmp,fi_tmp,fj_tmp,delkl,delil,deljl);
     }
   }
 }

From 5abb6c76af34bf74d0267b67657e95cd665734ed Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 02:13:02 -0400
Subject: [PATCH 257/585] small tweak

---
 unittest/force-styles/test_fix_timestep.cpp | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index 64aa54e96b..981bc46eef 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -203,9 +203,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
         // run_stress, if enabled
         if (fix->thermo_virial) {
             auto stress = fix->virial;
-            block       = fmt::format("{:23.16e} {:23.16e} {:23.16e} "
-                                "{:23.16e} {:23.16e} {:23.16e}",
-                                stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
+            block       = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}",
+                                      stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
             writer.emit_block("run_stress", block);
         }
 

From 9da3dd796ab4aeb9f3e391d980a2229f00ed1552 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 02:30:25 -0400
Subject: [PATCH 258/585] delete undesired default members instead of making
 them inaccessible

---
 unittest/force-styles/test_config.h        | 26 ++++++++++------------
 unittest/force-styles/test_config_reader.h |  2 ++
 unittest/force-styles/yaml_writer.h        |  7 +++---
 3 files changed, 17 insertions(+), 18 deletions(-)

diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h
index ef4d911b60..18b4b4f0b2 100644
--- a/unittest/force-styles/test_config.h
+++ b/unittest/force-styles/test_config.h
@@ -15,8 +15,8 @@
 #define TEST_CONFIG_H
 
 #include <set>
-#include <string>
 #include <sstream>
+#include <string>
 #include <utility>
 #include <vector>
 
@@ -96,23 +96,21 @@ public:
         restart_vel.clear();
         global_vector.clear();
     }
-    virtual ~TestConfig(){};
+    TestConfig(const TestConfig &) = delete;
+    TestConfig &operator=(const TestConfig &) = delete;
 
     std::string tags_line() const
     {
-      if(tags.size() > 0) {
-          std::stringstream line;
-          line << tags[0];
-          for(size_t i = 1; i < tags.size(); i++) {
-            line << ", " << tags[i];
-          }
-          return line.str();
-      }
-      return "generated";
+        if (tags.size() > 0) {
+            std::stringstream line;
+            line << tags[0];
+            for (size_t i = 1; i < tags.size(); i++) {
+                line << ", " << tags[i];
+            }
+            return line.str();
+        }
+        return "generated";
     }
-
-private:
-    TestConfig(const TestConfig &){};
 };
 
 #endif
diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h
index 1f0de8df0a..23da817622 100644
--- a/unittest/force-styles/test_config_reader.h
+++ b/unittest/force-styles/test_config_reader.h
@@ -22,6 +22,8 @@ class TestConfigReader : public YamlReader<TestConfigReader> {
 
 public:
     TestConfigReader(TestConfig &config);
+    TestConfigReader() = delete;
+    const TestConfigReader & operator=(TestConfig &) = delete;
 
     void skip_tests(const yaml_event_t &event);
     void prerequisites(const yaml_event_t &event);
diff --git a/unittest/force-styles/yaml_writer.h b/unittest/force-styles/yaml_writer.h
index 31df8eb60d..ca95a578c1 100644
--- a/unittest/force-styles/yaml_writer.h
+++ b/unittest/force-styles/yaml_writer.h
@@ -22,6 +22,9 @@ class YamlWriter {
 public:
     YamlWriter(const char *outfile);
     virtual ~YamlWriter();
+    YamlWriter() = delete;
+    YamlWriter(const YamlWriter &) = delete;
+    const YamlWriter & operator=(const YamlWriter &) = delete;
 
     // emitters
     void emit(const std::string &key, const double value);
@@ -34,10 +37,6 @@ private:
     FILE *fp;
     yaml_emitter_t emitter;
     yaml_event_t event;
-
-private:
-    YamlWriter(){};
-    YamlWriter(const YamlWriter &){};
 };
 
 #endif

From 25f24fbab120740ed572fee9ffaf18e185b738ed Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 14:11:32 +0200
Subject: [PATCH 259/585] Update and rename pair_sw_3b_table.h to
 pair_sw_angle_table.h

Renamed header file from sw/3b/table to sw/angle/table
---
 .../{pair_sw_3b_table.h => pair_sw_angle_table.h}    | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)
 rename src/MANYBODY/{pair_sw_3b_table.h => pair_sw_angle_table.h} (91%)

diff --git a/src/MANYBODY/pair_sw_3b_table.h b/src/MANYBODY/pair_sw_angle_table.h
similarity index 91%
rename from src/MANYBODY/pair_sw_3b_table.h
rename to src/MANYBODY/pair_sw_angle_table.h
index 187b815c1c..6257d18283 100644
--- a/src/MANYBODY/pair_sw_3b_table.h
+++ b/src/MANYBODY/pair_sw_angle_table.h
@@ -13,21 +13,21 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(sw/3b/table,PairSW3BTable);
+PairStyle(sw/angle/table,PairSWAngleTable);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_SW_3B_TABLE_H
-#define LMP_PAIR_SW_3B_TABLE_H
+#ifndef LMP_PAIR_SW_ANGLE_TABLE_H
+#define LMP_PAIR_SW_ANGLE_TABLE_H
 
 #include "pair_sw.h"
 
 namespace LAMMPS_NS {
 
-class PairSW3BTable : public PairSW {
+class PairSWAngleTable : public PairSW {
  public:
-  PairSW3BTable(class LAMMPS *);
-  ~PairSW3BTable() override;
+  PairSWAngleTable(class LAMMPS *);
+  ~PairSWAngleTable() override;
   void compute(int, int) override;
 
   static constexpr int NPARAMS_PER_LINE = 18;

From 8dfa4a8682644bbd52620953a62c94238c81d649 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 14:20:30 +0200
Subject: [PATCH 260/585] Update and rename pair_sw_3b_table.cpp to
 pair_sw_angle_table.cpp

Changed .cpp file for pair style sw/3b/table to sw/angle/table
---
 ...w_3b_table.cpp => pair_sw_angle_table.cpp} | 40 +++++++++----------
 1 file changed, 20 insertions(+), 20 deletions(-)
 rename src/MANYBODY/{pair_sw_3b_table.cpp => pair_sw_angle_table.cpp} (95%)

diff --git a/src/MANYBODY/pair_sw_3b_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp
similarity index 95%
rename from src/MANYBODY/pair_sw_3b_table.cpp
rename to src/MANYBODY/pair_sw_angle_table.cpp
index a614e428e0..fbef0a6dd9 100644
--- a/src/MANYBODY/pair_sw_3b_table.cpp
+++ b/src/MANYBODY/pair_sw_angle_table.cpp
@@ -17,7 +17,7 @@
    scherer@mpip-mainz.mpg.de
 ------------------------------------------------------------------------- */
 
-#include "pair_sw_3b_table.h"
+#include "pair_sw_angle_table.h"
 
 #include "atom.h"
 #include "comm.h"
@@ -47,7 +47,7 @@ static constexpr double TINY = 1.0e-10;
 
 /* ---------------------------------------------------------------------- */
 
-PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr)
+PairSWAngleTable::PairSWAngleTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr)
 {
   unit_convert_flag = utils::NOCONVERT;
 }
@@ -56,7 +56,7 @@ PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr)
    check if allocated, since class can be destructed when incomplete
 ------------------------------------------------------------------------- */
 
-PairSW3BTable::~PairSW3BTable()
+PairSWAngleTable::~PairSWAngleTable()
 {
   if (copymode) return;
 
@@ -74,7 +74,7 @@ PairSW3BTable::~PairSW3BTable()
 
 /* ---------------------------------------------------------------------- */
 
-void PairSW3BTable::compute(int eflag, int vflag)
+void PairSWAngleTable::compute(int eflag, int vflag)
 {
   int i,j,k,ii,jj,kk,inum,jnum,jnumm1;
   int itype,jtype,ktype,ijparam,ikparam,ijkparam;
@@ -217,7 +217,7 @@ void PairSW3BTable::compute(int eflag, int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSW3BTable::read_file(char *file)
+void PairSWAngleTable::read_file(char *file)
 {
   memory->sfree(params);
   params = nullptr;
@@ -228,7 +228,7 @@ void PairSW3BTable::read_file(char *file)
   // open file on proc 0
 
   if (comm->me == 0) {
-    PotentialFileReader reader(lmp, file, "sw/3b", unit_convert_flag);
+    PotentialFileReader reader(lmp, file, "sw/angle/table", unit_convert_flag);
     char *line;
 
     while ((line = reader.next_line(NPARAMS_PER_LINE))) {
@@ -300,7 +300,7 @@ void PairSW3BTable::read_file(char *file)
         auto tablestyle = values.next_string();
         if (tablestyle == "linear") table_params[nparams].tabstyle = LINEAR;
         else if (tablestyle == "spline") table_params[nparams].tabstyle = SPLINE;
-        else error->all(FLERR,"Unknown table style {} of 3b/table file", tablestyle);
+        else error->all(FLERR,"Unknown table style {} of angle table file", tablestyle);
         table_params[nparams].tablength = values.next_int();
 
       } catch (TokenizerException &e) {
@@ -378,7 +378,7 @@ void PairSW3BTable::read_file(char *file)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSW3BTable::threebody_table(Param *paramij, Param *paramik, ParamTable *table_paramijk,
+void PairSWAngleTable::threebody_table(Param *paramij, Param *paramik, ParamTable *table_paramijk,
                                     double rsq1, double rsq2, double *delr1, double *delr2,
                                     double *fj, double *fk, int eflag, double &eng)
 {
@@ -438,9 +438,9 @@ void PairSW3BTable::threebody_table(Param *paramij, Param *paramik, ParamTable *
    read table file, only called by proc 0
 ------------------------------------------------------------------------- */
 
-void PairSW3BTable::read_table(Table *tb, char *file, char *keyword)
+void PairSWAngleTable::read_table(Table *tb, char *file, char *keyword)
 {
-  TableFileReader reader(lmp, file, "3b/table");
+  TableFileReader reader(lmp, file, "angle table");
 
   char *line = reader.find_section_start(keyword);
 
@@ -484,7 +484,7 @@ void PairSW3BTable::read_table(Table *tb, char *file, char *keyword)
    this function sets these values in e2file,f2file
 ------------------------------------------------------------------------- */
 
-void PairSW3BTable::spline_table(Table *tb)
+void PairSWAngleTable::spline_table(Table *tb)
 {
   memory->create(tb->e2file, tb->ninput, "angle:e2file");
   memory->create(tb->f2file, tb->ninput, "angle:f2file");
@@ -508,7 +508,7 @@ void PairSW3BTable::spline_table(Table *tb)
    compute a,e,f vectors from splined values
 ------------------------------------------------------------------------- */
 
-void PairSW3BTable::compute_table(Table *tb,int length)
+void PairSWAngleTable::compute_table(Table *tb,int length)
 {
   // delta = table spacing in angle for N-1 bins
 
@@ -558,7 +558,7 @@ void PairSW3BTable::compute_table(Table *tb,int length)
      ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0
 ------------------------------------------------------------------------- */
 
-void PairSW3BTable::bcast_table(Table *tb)
+void PairSWAngleTable::bcast_table(Table *tb)
 {
   MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world);
 
@@ -584,7 +584,7 @@ void PairSW3BTable::bcast_table(Table *tb)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSW3BTable::null_table(Table *tb)
+void PairSWAngleTable::null_table(Table *tb)
 {
   tb->afile = tb->efile = tb->ffile = nullptr;
   tb->e2file = tb->f2file = nullptr;
@@ -594,7 +594,7 @@ void PairSW3BTable::null_table(Table *tb)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSW3BTable::free_table(Table *tb)
+void PairSWAngleTable::free_table(Table *tb)
 {
   memory->destroy(tb->afile);
   memory->destroy(tb->efile);
@@ -613,7 +613,7 @@ void PairSW3BTable::free_table(Table *tb)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSW3BTable::free_param(ParamTable *pm)
+void PairSWAngleTable::free_param(ParamTable *pm)
 {
   // call free_table to destroy associated angle table
   free_table(pm->angtable);
@@ -631,7 +631,7 @@ void PairSW3BTable::free_param(ParamTable *pm)
    only called by read_table, only called by proc 0
 ------------------------------------------------------------------------- */
 
-void PairSW3BTable::param_extract(Table *tb, char *line)
+void PairSWAngleTable::param_extract(Table *tb, char *line)
 {
   tb->ninput = 0;
   tb->fpflag = 0;
@@ -668,7 +668,7 @@ void PairSW3BTable::param_extract(Table *tb, char *line)
    spline and splint routines modified from Numerical Recipes
 ------------------------------------------------------------------------- */
 
-void PairSW3BTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2)
+void PairSWAngleTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2)
 {
   int i, k;
   double p, qn, sig, un;
@@ -700,7 +700,7 @@ void PairSW3BTable::spline(double *x, double *y, int n, double yp1, double ypn,
 }
 /* ---------------------------------------------------------------------- */
 
-double PairSW3BTable::splint(double *xa, double *ya, double *y2a, int n, double x)
+double PairSWAngleTable::splint(double *xa, double *ya, double *y2a, int n, double x)
 {
   int klo, khi, k;
   double h, b, a, y;
@@ -726,7 +726,7 @@ double PairSW3BTable::splint(double *xa, double *ya, double *y2a, int n, double
    calculate potential u and force f at angle x
 ------------------------------------------------------------------------- */
 
-void PairSW3BTable::uf_lookup(ParamTable *pm, double x, double &u, double &f)
+void PairSWAngleTable::uf_lookup(ParamTable *pm, double x, double &u, double &f)
 {
   if (!std::isfinite(x)) { error->one(FLERR, "Illegal angle in angle style table"); }
 

From ebce66389e1d37b05689fd279625b1cfebb193b7 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 14:24:40 +0200
Subject: [PATCH 261/585] Update and rename pair_sw_3b_table.rst to
 pair_sw_angle_table.rst

changed documentation and file name from sw/3b/table to sw/angle/table
---
 ...sw_3b_table.rst => pair_sw_angle_table.rst} | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)
 rename doc/src/{pair_sw_3b_table.rst => pair_sw_angle_table.rst} (96%)

diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_angle_table.rst
similarity index 96%
rename from doc/src/pair_sw_3b_table.rst
rename to doc/src/pair_sw_angle_table.rst
index 2d57803a61..a50b7eaaf5 100644
--- a/doc/src/pair_sw_3b_table.rst
+++ b/doc/src/pair_sw_angle_table.rst
@@ -1,6 +1,6 @@
-.. index:: pair_style sw/3b/table
+.. index:: pair_style sw/angle/table
 
-pair_style sw/3b/table command
+pair_style sw/angle/table command
 ==============================
 
 Syntax
@@ -10,7 +10,7 @@ Syntax
 
    pair_style style
 
-* style = *sw/3b/table*
+* style = *sw/angle/table*
 
 
 Examples
@@ -18,7 +18,7 @@ Examples
 
 .. code-block:: LAMMPS
 
-   pair_style sw/3b/table
+   pair_style sw/angle/table
    pair_coeff * * spce.sw type
    pair_coeff * * GaN.sw Ga N Ga
 
@@ -26,7 +26,7 @@ Examples
 Description
 """""""""""
 
-The *sw/3b/table* style is a modification of the original
+The *sw/angle/table* style is a modification of the original
 :doc:`pair_style sw <pair_sw>`. It has been developed for coarse-grained
 simulations (of water) (:ref:`Scherer1 <Scherer1>`), but can be employed
 for all kinds of systems. It computes a modified 3-body
@@ -48,12 +48,12 @@ system of atoms as
 where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a
 three-body term.  The summations in the formula are over all neighbors J
 and K of atom I within a cutoff distance :math:`a \sigma`.
-In contrast to the original *sw* style, *sw/3b/table* allows for a flexible
+In contrast to the original *sw* style, *sw/angle/table* allows for a flexible
 three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which is read in
 as a tabulated interaction. It can be parameterized with the csg_fmatch app of VOTCA
 as available at: https://gitlab.mpcdf.mpg.de/votca/votca.
 
-Only a single pair_coeff command is used with the *sw/3b/table* style
+Only a single pair_coeff command is used with the *sw/angle/table* style
 which specifies a modified Stillinger-Weber potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N_el additional arguments after the ".sw" filename in the pair_coeff command,
@@ -78,7 +78,7 @@ The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the SW file.  The final C argument maps LAMMPS atom type 4
 to the C element in the SW file.  If a mapping value is specified as
-NULL, the mapping is not performed.  This can be used when a *sw/3b/table*
+NULL, the mapping is not performed.  This can be used when a *sw/angle/table*
 potential is used as part of the *hybrid* pair style.  The NULL values
 are placeholders for atom types that will be used with other
 potentials.
@@ -298,7 +298,7 @@ in the tutorial folder.
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style sw <pair_sw>`, :doc:`pair_style 3b/table <pair_3b_table>`
+:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style sw <pair_sw>`, :doc:`pair_style threebody/table <pair_threebody_table>`
 
 
 ----------

From 5756dedfed15bdabdfa8dde85b34edf33f45b7ad Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 15:52:46 +0200
Subject: [PATCH 262/585] Update and rename pair_3b_table.h to
 pair_threebody_table.h

changed pair style and file name of header file from 3b/table to threebody/table
---
 .../{pair_3b_table.h => pair_threebody_table.h}  | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)
 rename src/MANYBODY/{pair_3b_table.h => pair_threebody_table.h} (88%)

diff --git a/src/MANYBODY/pair_3b_table.h b/src/MANYBODY/pair_threebody_table.h
similarity index 88%
rename from src/MANYBODY/pair_3b_table.h
rename to src/MANYBODY/pair_threebody_table.h
index a250fe1b2a..218bfeebd8 100644
--- a/src/MANYBODY/pair_3b_table.h
+++ b/src/MANYBODY/pair_threebody_table.h
@@ -13,21 +13,21 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(3b/table,Pair3BTable);
+PairStyle(threebody/table,PairThreebodyTable);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_3B_TABLE_H
-#define LMP_PAIR_3B_TABLE_H
+#ifndef LMP_PAIR_THREEBODY_TABLE_H
+#define LMP_PAIR_THREEBODY_TABLE_H
 
 #include "pair.h"
 
 namespace LAMMPS_NS {
 
-class Pair3BTable : public Pair {
+class PairThreebodyTable : public Pair {
  public:
-  Pair3BTable(class LAMMPS *);
-  ~Pair3BTable() override;
+  PairThreebodyTable(class LAMMPS *);
+  ~PairThreebodyTable() override;
   void compute(int, int) override;
   void coeff(int, char **) override;
   double init_one(int, int) override;
@@ -37,7 +37,7 @@ class Pair3BTable : public Pair {
 
   // no write or read from binary restart file
 
-  // struct for 3b/table
+  // struct for threebody/table
   struct Table {
     int ninput;
     double rmin, rmax;
@@ -54,7 +54,7 @@ class Pair3BTable : public Pair {
     int keywordlength;          // length of key in table
     char *keyword;              // key in table
     int tabstyle, tablength;    // length of interpolation table (not ninput) and style
-    Table *mltable;             // 3b Table
+    Table *mltable;             // threebody table
   };
 
  protected:

From 187ccdd2223bb5cd2101e57789d45c5a8276f0fb Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 16:03:06 +0200
Subject: [PATCH 263/585] Update and rename pair_3b_table.cpp to
 pair_threebody_table.cpp

changed pair 3b/table to pair threebody/table including name of .cpp file
---
 ..._3b_table.cpp => pair_threebody_table.cpp} | 84 +++++++++----------
 1 file changed, 42 insertions(+), 42 deletions(-)
 rename src/MANYBODY/{pair_3b_table.cpp => pair_threebody_table.cpp} (90%)

diff --git a/src/MANYBODY/pair_3b_table.cpp b/src/MANYBODY/pair_threebody_table.cpp
similarity index 90%
rename from src/MANYBODY/pair_3b_table.cpp
rename to src/MANYBODY/pair_threebody_table.cpp
index 00af61ee82..201e2a77a2 100644
--- a/src/MANYBODY/pair_3b_table.cpp
+++ b/src/MANYBODY/pair_threebody_table.cpp
@@ -16,7 +16,7 @@
    scherer@mpip-mainz.mpg.de
 ------------------------------------------------------------------------- */
 
-#include "pair_3b_table.h"
+#include "pair_threebody_table.h"
 
 #include "atom.h"
 #include "comm.h"
@@ -41,7 +41,7 @@ using MathConst::MY_PI;
 
 /* ---------------------------------------------------------------------- */
 
-Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr)
+PairThreebodyTable::PairThreebodyTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr)
 {
   single_enable = 0;
   restartinfo = 0;
@@ -56,7 +56,7 @@ Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(n
    check if allocated, since class can be destructed when incomplete
 ------------------------------------------------------------------------- */
 
-Pair3BTable::~Pair3BTable()
+PairThreebodyTable::~PairThreebodyTable()
 {
   if (copymode) return;
 
@@ -73,7 +73,7 @@ Pair3BTable::~Pair3BTable()
 
 /* ---------------------------------------------------------------------- */
 
-void Pair3BTable::compute(int eflag, int vflag)
+void PairThreebodyTable::compute(int eflag, int vflag)
 {
   int i,j,k,ii,jj,kk,inum,jnum,jnumm1;
   int itype,jtype,ktype,ijparam,ijkparam;
@@ -202,7 +202,7 @@ void Pair3BTable::compute(int eflag, int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void Pair3BTable::allocate()
+void PairThreebodyTable::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -217,7 +217,7 @@ void Pair3BTable::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void Pair3BTable::settings(int narg, char ** /*arg*/)
+void PairThreebodyTable::settings(int narg, char ** /*arg*/)
 {
   if (narg != 0) error->all(FLERR,"Illegal pair_style command");
 }
@@ -226,7 +226,7 @@ void Pair3BTable::settings(int narg, char ** /*arg*/)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void Pair3BTable::coeff(int narg, char **arg)
+void PairThreebodyTable::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
 
@@ -242,12 +242,12 @@ void Pair3BTable::coeff(int narg, char **arg)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void Pair3BTable::init_style()
+void PairThreebodyTable::init_style()
 {
   if (atom->tag_enable == 0)
-    error->all(FLERR,"Pair style 3b/table requires atom IDs");
+    error->all(FLERR,"Pair style threebody/table requires atom IDs");
   if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style 3b/table requires newton pair on");
+    error->all(FLERR,"Pair style threebody/table requires newton pair on");
 
   // need a full neighbor list
 
@@ -258,7 +258,7 @@ void Pair3BTable::init_style()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double Pair3BTable::init_one(int i, int j)
+double PairThreebodyTable::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
@@ -267,7 +267,7 @@ double Pair3BTable::init_one(int i, int j)
 
 /* ---------------------------------------------------------------------- */
 
-void Pair3BTable::read_file(char *file)
+void PairThreebodyTable::read_file(char *file)
 {
   memory->sfree(params);
   params = nullptr;
@@ -276,7 +276,7 @@ void Pair3BTable::read_file(char *file)
   // open file on proc 0
 
   if (comm->me == 0) {
-    PotentialFileReader reader(lmp, file, "3b/table", unit_convert_flag);
+    PotentialFileReader reader(lmp, file, "threebody", unit_convert_flag);
     char *line;
 
     while ((line = reader.next_line(NPARAMS_PER_LINE))) {
@@ -339,7 +339,7 @@ void Pair3BTable::read_file(char *file)
         }
         auto tablestyle = values.next_string();
         if (tablestyle != "linear")
-          error->all(FLERR,"Unknown table style {} in 3b table", tablestyle);
+          error->all(FLERR,"Unknown table style {} in threebody table", tablestyle);
         params[nparams].tablength = values.next_int();
 
       } catch (TokenizerException &e) {
@@ -347,7 +347,7 @@ void Pair3BTable::read_file(char *file)
       }
 
       if (params[nparams].cut < 0.0 || params[nparams].tablength < 0.0)
-        error->one(FLERR,"Illegal 3b/table parameters");
+        error->one(FLERR,"Illegal threebody/table parameters");
 
       nparams++;
     }
@@ -362,7 +362,7 @@ void Pair3BTable::read_file(char *file)
 
   MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
 
-  // for each set of parameters, broadcast table name and keyword and read 3b table
+  // for each set of parameters, broadcast table name and keyword and read threebody table
   for (int m = 0; m < nparams; ++m){
     if (comm->me != 0) {
       memory->create(params[m].tablename, params[m].tablenamelength, "params.tablename");
@@ -373,27 +373,27 @@ void Pair3BTable::read_file(char *file)
     }
     MPI_Bcast(&params[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world);
 
-    // initialize 3btable
-    memory->create(params[m].mltable,1,"param:3btable");
+    // initialize threebodytable
+    memory->create(params[m].mltable,1,"param:threebodytable");
     null_table(params[m].mltable);
 
-    //call read_table to read corresponding tabulated 3b file (only called by process 0)
+    //call read_table to read corresponding tabulated threebody file (only called by process 0)
     if (comm->me == 0){
       read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric);
     }
 
-    // broadcast read in 3btable to all processes
+    // broadcast read in threebodytable to all processes
     bcast_table(params[m].mltable,params[m].symmetric);
 
     // error check on table parameters
-    if (params[m].mltable->ninput <= 1) error->one(FLERR,"Invalid 3b table length");
+    if (params[m].mltable->ninput <= 1) error->one(FLERR,"Invalid threebody table length");
   }
 }
 
 
 /* ---------------------------------------------------------------------- */
 
-void Pair3BTable::setup_params()
+void PairThreebodyTable::setup_params()
 {
   int i,j,k,m,n;
   double rtmp;
@@ -446,9 +446,9 @@ void Pair3BTable::setup_params()
    read table file, only called by proc 0
 ------------------------------------------------------------------------- */
 
-void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetric)
+void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool symmetric)
 {
-  TableFileReader reader(lmp, file, "3body");
+  TableFileReader reader(lmp, file, "threebodytable");
 
   char *line = reader.find_section_start(keyword);
 
@@ -460,7 +460,7 @@ void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetri
   line = reader.next_line();
   param_extract(tb, line);
 
-  // if it is a symmetric 3body interaction, less table entries are required
+  // if it is a symmetric threebody interaction, less table entries are required
   if (symmetric == true){
     memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file");
     memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file");
@@ -488,11 +488,11 @@ void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetri
   }
 
 
-  // read 3b table values from file
+  // read threebody table values from file
 
   int cerror = 0;
   reader.skip_line();
-  // if it is a symmetric 3body interaction, less table entries are required
+  // if it is a symmetric threebody interaction, less table entries are required
   if (symmetric == true){
     for (int i = 0; i < tb->ninput*tb->ninput*(tb->ninput+1); i++) {
       line = reader.next_line(11);
@@ -551,7 +551,7 @@ void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetri
    only called by read_table, only called by proc 0
 ------------------------------------------------------------------------- */
 
-void Pair3BTable::param_extract(Table *tb, char *line)
+void PairThreebodyTable::param_extract(Table *tb, char *line)
 {
   tb->ninput = 0;
   tb->rmin = 0.0;
@@ -577,9 +577,9 @@ void Pair3BTable::param_extract(Table *tb, char *line)
     error->one(FLERR, e.what());
   }
 
-  if (tb->ninput == 0) error->one(FLERR, "3body table parameters did not set N");
-  if (tb->rmin == 0.0) error->one(FLERR, "3body table parameters did not set rmin");
-  if (tb->rmax == 0.0) error->one(FLERR, "3body table parameters did not set rmax");
+  if (tb->ninput == 0) error->one(FLERR, "threebodytable parameters did not set N");
+  if (tb->rmin == 0.0) error->one(FLERR, "threebodytable parameters did not set rmin");
+  if (tb->rmax == 0.0) error->one(FLERR, "threebodytable parameters did not set rmax");
 }
 
 
@@ -589,14 +589,14 @@ void Pair3BTable::param_extract(Table *tb, char *line)
      ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0
 ------------------------------------------------------------------------- */
 
-void Pair3BTable::bcast_table(Table *tb, bool symmetric)
+void PairThreebodyTable::bcast_table(Table *tb, bool symmetric)
 {
   MPI_Bcast(&tb->ninput,1,MPI_INT,0,world);
 
   int me;
   MPI_Comm_rank(world, &me);
   if (me > 0) {
-    // if it is a symmetric 3body interaction, less table entries are required
+    // if it is a symmetric threebody interaction, less table entries are required
     if (symmetric == true){
       memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file");
       memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file");
@@ -624,7 +624,7 @@ void Pair3BTable::bcast_table(Table *tb, bool symmetric)
     }
   }
 
-  // if it is a symmetric 3body interaction, less table entries are required
+  // if it is a symmetric threebody interaction, less table entries are required
   if (symmetric == true){
     MPI_Bcast(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
     MPI_Bcast(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
@@ -657,11 +657,11 @@ void Pair3BTable::bcast_table(Table *tb, bool symmetric)
 
 /* ---------------------------------------------------------------------- */
 
-void Pair3BTable::free_param(Param *pm)
+void PairThreebodyTable::free_param(Param *pm)
 {
-  // call free_table to destroy associated 3btable
+  // call free_table to destroy associated threebodytable
   free_table(pm->mltable);
-  // then destroy associated 3btable
+  // then destroy associated threebodytable
   memory->sfree(pm->tablename);
   memory->sfree(pm->keyword);
   memory->sfree(pm->mltable);
@@ -669,7 +669,7 @@ void Pair3BTable::free_param(Param *pm)
 
 /* ---------------------------------------------------------------------- */
 
-void Pair3BTable::free_table(Table *tb)
+void PairThreebodyTable::free_table(Table *tb)
 {
   memory->destroy(tb->r12file);
   memory->destroy(tb->r13file);
@@ -685,7 +685,7 @@ void Pair3BTable::free_table(Table *tb)
 
 /* ---------------------------------------------------------------------- */
 
-void Pair3BTable::null_table(Table *tb)
+void PairThreebodyTable::null_table(Table *tb)
 {
   tb->r12file = tb->r13file = tb->thetafile = nullptr;
   tb->f11file = tb->f12file = nullptr;
@@ -698,7 +698,7 @@ void Pair3BTable::null_table(Table *tb)
    calculate potential u and force f at angle x
 ------------------------------------------------------------------------- */
 
-void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12,
+void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12,
                             double &f21, double &f22, double &f31, double &f32, double &u)
 {
   int i,itable,nr12,nr13,ntheta;
@@ -708,7 +708,7 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou
 
   //lookup scheme
 
-  // if it is a symmetric 3body interaction, less table entries are required
+  // if it is a symmetric threebody interaction, less table entries are required
   if (pm->symmetric == true){
     nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
     if (r12 == (pm->mltable->rmin - 0.5*dr)){
@@ -761,7 +761,7 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou
 
 /* ---------------------------------------------------------------------- */
 
-void Pair3BTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1, double *delr2,
+void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1, double *delr2,
                             double *fi, double *fj, double *fk, int eflag, double &eng)
 {
   double r12,r13,theta,rinv,cs;

From a833baac806b7b8a166209c007b8b0f31ba32a57 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 16:04:09 +0200
Subject: [PATCH 264/585] Update pair_sw_angle_table.cpp

Minor correction in pair_sw_angle_table.cpp
---
 src/MANYBODY/pair_sw_angle_table.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp
index fbef0a6dd9..5da277bc05 100644
--- a/src/MANYBODY/pair_sw_angle_table.cpp
+++ b/src/MANYBODY/pair_sw_angle_table.cpp
@@ -228,7 +228,7 @@ void PairSWAngleTable::read_file(char *file)
   // open file on proc 0
 
   if (comm->me == 0) {
-    PotentialFileReader reader(lmp, file, "sw/angle/table", unit_convert_flag);
+    PotentialFileReader reader(lmp, file, "sw", unit_convert_flag);
     char *line;
 
     while ((line = reader.next_line(NPARAMS_PER_LINE))) {
@@ -440,7 +440,7 @@ void PairSWAngleTable::threebody_table(Param *paramij, Param *paramik, ParamTabl
 
 void PairSWAngleTable::read_table(Table *tb, char *file, char *keyword)
 {
-  TableFileReader reader(lmp, file, "angle table");
+  TableFileReader reader(lmp, file, "angletable");
 
   char *line = reader.find_section_start(keyword);
 

From c1e301ac1af0a13726476b9e0a9233e42db8f65b Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 16:11:47 +0200
Subject: [PATCH 265/585] Update pair_3b_table.rst

changed documentation and file name from pair style 3b/table to threebody/table
---
 doc/src/pair_3b_table.rst | 30 +++++++++++++++---------------
 1 file changed, 15 insertions(+), 15 deletions(-)

diff --git a/doc/src/pair_3b_table.rst b/doc/src/pair_3b_table.rst
index 0a239883e4..569979f78d 100644
--- a/doc/src/pair_3b_table.rst
+++ b/doc/src/pair_3b_table.rst
@@ -1,7 +1,7 @@
-.. index:: pair_style 3b/table
+.. index:: pair_style threebody/table
 
-pair_style 3b/table command
-===========================
+pair_style threebody/table command
+==================================
 
 Syntax
 """"""
@@ -10,7 +10,7 @@ Syntax
 
    pair_style style
 
-* style = *3b/table*
+* style = *threebody/table*
 
 
 Examples
@@ -18,7 +18,7 @@ Examples
 
 .. code-block:: LAMMPS
 
-   pair_style 3b/table
+   pair_style threebody/table
    pair_coeff * * spce.3b type
    pair_coeff * * GaN.3b Ga N Ga
 
@@ -26,11 +26,11 @@ Examples
 Description
 """""""""""
 
-The *3b/table* style is a pair style for generic tabulated three-body
+The *threebody/table* style is a pair style for generic tabulated three-body
 interactions.  It has been developed for (coarse-grained) simulations
 (of water) with Kernel-based machine learning (ML) potentials
 (:ref:`Scherer2 <Scherer2>`).  As for the pair style :doc:`pair_style sw
-<pair_sw>` or :doc:`pair_style sw/3b/table <pair_sw_3b_table>`, the energy of
+<pair_sw>` or :doc:`pair_style sw/threebody/table <pair_sw_threebody_table>`, the energy of
 a system is computed as a sum over three-body terms:
 
 .. math::
@@ -43,14 +43,14 @@ Stillinger-Weber potential, all forces are not calculated analytically,
 but read in from a three-body force/energy table which can be generated
 with the csg_ml app of VOTCA as available at: https://gitlab.mpcdf.mpg.de/votca/votca.
 
-Only a single pair_coeff command is used with the *3b/table* style
-which specifies a three-body potential (".3b") file with parameters for all
+Only a single pair_coeff command is used with the *threebody/table* style
+which specifies a threebody potential (".3b") file with parameters for all
 needed elements. These are then mapped to LAMMPS atom types by specifying
 N_el additional arguments after the ".3b" filename in the pair_coeff command,
 where N_el is the number of LAMMPS atom types:
 
 * ".3b" filename
-* N_el element names = mapping of 3b elements to atom types
+* N_el element names = mapping of threebody elements to atom types
 
 See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
 to specify the path for the potential file.
@@ -67,8 +67,8 @@ pair_coeff command:
 The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the ".3b" file.  The final C argument maps LAMMPS atom type 4
-to the C element in the 3b file.  If a mapping value is specified as
-NULL, the mapping is not performed.  This can be used when a *3b/table*
+to the C element in the threebody file. If a mapping value is specified as
+NULL, the mapping is not performed. This can be used when a *threebody/table*
 potential is used as part of the *hybrid* pair style.  The NULL values
 are placeholders for atom types that will be used with other
 potentials.
@@ -193,7 +193,7 @@ This allows for a very efficient force calculation
 with the stored force constants and energies. Due to the know table structure, the lookup
 can be done efficiently. It has been tested (:ref:`Scherer2 <Scherer2>`) that with a reasonably
 small bin size, the accuracy and speed is comparable to that of a Stillinger-Weber potential
-with tabulated three-body interactions (:doc:`pair_style sw/table <pair_sw_3b_table>`) while
+with tabulated three-body interactions (:doc:`pair_style sw/angle/table <pair_sw_angle_table>`) while
 the table format of this pair style allows for more flexible three-body interactions.
 
 As for the Stillinger-Weber potential, the three-body potential file must contain entries for all the
@@ -204,7 +204,7 @@ simulation; LAMMPS ignores those entries.
 For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
-specify 3b parameters for all permutations of the two elements
+specify threebody parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
 entries would be required, etc.
 
@@ -254,7 +254,7 @@ in the tutorial folder.
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`, :doc:`pair sw/3b/table <pair_sw_3b_table>`
+:doc:`pair_coeff <pair_coeff>`, :doc:`pair sw/angle/table <pair_sw_angle_table>`
 
 
 ----------

From 64d67f7604479649e7b0d2d05251c56fcaf283f8 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 16:12:13 +0200
Subject: [PATCH 266/585] Update pair_sw_angle_table.rst

pair_sw_angle_table.rst: minor correction
---
 doc/src/pair_sw_angle_table.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst
index a50b7eaaf5..cc2bbba08f 100644
--- a/doc/src/pair_sw_angle_table.rst
+++ b/doc/src/pair_sw_angle_table.rst
@@ -1,7 +1,7 @@
 .. index:: pair_style sw/angle/table
 
 pair_style sw/angle/table command
-==============================
+=================================
 
 Syntax
 """"""

From f6fab8365a65655c2a2a746aaadac88d93254b5c Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 16:14:37 +0200
Subject: [PATCH 267/585] Update Commands_pair.rst

Commands_pair.rst: update due to name change from 3b/table to threebody/table and sw/3b/table to sw/angle/table
---
 doc/src/Commands_pair.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index 21a84a2518..f902b40b29 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -34,7 +34,6 @@ OPT.
    *
    *
    *
-   * :doc:`3b/table <pair_3b_table>`
    * :doc:`adp (ko) <pair_adp>`
    * :doc:`agni (o) <pair_agni>`
    * :doc:`airebo (io) <pair_airebo>`
@@ -270,7 +269,7 @@ OPT.
    * :doc:`spin/neel <pair_spin_neel>`
    * :doc:`srp <pair_srp>`
    * :doc:`sw (giko) <pair_sw>`
-   * :doc:`sw/3b/table <pair_sw_3b_table>`
+   * :doc:`sw/angle/table <pair_sw_angle_table>`
    * :doc:`sw/mod (o) <pair_sw>`
    * :doc:`table (gko) <pair_table>`
    * :doc:`table/rx (k) <pair_table_rx>`
@@ -281,6 +280,7 @@ OPT.
    * :doc:`tersoff/table (o) <pair_tersoff>`
    * :doc:`tersoff/zbl (gko) <pair_tersoff_zbl>`
    * :doc:`thole <pair_thole>`
+   * :doc:`threebody/table <pair_threebody_table>`
    * :doc:`tip4p/cut (o) <pair_coul>`
    * :doc:`tip4p/long (o) <pair_coul>`
    * :doc:`tip4p/long/soft (o) <pair_fep_soft>`

From 3a19b1eb4b9728c973f9eb78269e75387211cf08 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 16:16:13 +0200
Subject: [PATCH 268/585] Update pair_style.rst

pair_style.rst: update due to name changes from 3b/table to threebody/table and sw/3b/table to sw/angle/table
---
 doc/src/pair_style.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index d24596e2fa..7e9414cee9 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -112,7 +112,6 @@ accelerated styles exist.
 * :doc:`hybrid/scaled <pair_hybrid>` - multiple styles of scaled superposed pairwise interactions
 * :doc:`zero <pair_zero>` - neighbor list but no interactions
 
-* :doc:`3b/table <pair_3b_table>` - generic tabulated three-body potential
 * :doc:`adp <pair_adp>` - angular dependent potential (ADP) of Mishin
 * :doc:`agni <pair_agni>` - AGNI machine-learning potential
 * :doc:`airebo <pair_airebo>` - AIREBO potential of Stuart
@@ -349,7 +348,7 @@ accelerated styles exist.
 * :doc:`spin/neel <pair_spin_neel>` -
 * :doc:`srp <pair_srp>` -
 * :doc:`sw <pair_sw>` - Stillinger-Weber 3-body potential
-* :doc:`sw/3b/table <pair_sw_3b_table>` - Stillinger-Weber potential with tabulated 3-body term
+* :doc:`sw/angle/table <pair_sw_angle_table>` - Stillinger-Weber potential with tabulated angular term
 * :doc:`sw/mod <pair_sw>` - modified Stillinger-Weber 3-body potential
 * :doc:`table <pair_table>` - tabulated pair potential
 * :doc:`table/rx <pair_table_rx>` -
@@ -360,6 +359,7 @@ accelerated styles exist.
 * :doc:`tersoff/table <pair_tersoff>` -
 * :doc:`tersoff/zbl <pair_tersoff_zbl>` - Tersoff/ZBL 3-body potential
 * :doc:`thole <pair_thole>` - Coulomb interactions with thole damping
+* :doc:`threebody/table <pair_threebody_table>` - generic tabulated three-body potential
 * :doc:`tip4p/cut <pair_coul>` - Coulomb for TIP4P water w/out LJ
 * :doc:`tip4p/long <pair_coul>` - long-range Coulomb for TIP4P water w/out LJ
 * :doc:`tip4p/long/soft <pair_fep_soft>` -

From e8d9bf05075df7c7fdd12d28486d0d115a16aeb2 Mon Sep 17 00:00:00 2001
From: schererc <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 16:30:37 +0200
Subject: [PATCH 269/585] examples/PACKAGES: renamed pair_3b_table to
 pair_threebody_table including all input and documentation files

---
 .../1-1-1.table                               |  0
 .../1-1-2.table                               |  0
 .../CG-CG-CG.dist.new                         |  0
 .../CG-CG.dist.new                            |  0
 .../README                                    | 30 +++++++++----------
 .../calculate_distributions.xml               |  0
 .../run.sh                                    |  0
 .../spce.3b                                   |  0
 .../spce.data                                 |  0
 .../spce.in                                   |  6 ++--
 .../spce_2.3b                                 |  0
 .../spce_2.data                               |  0
 .../spce_2.in                                 |  6 ++--
 .../table_CG_CG.txt                           |  0
 14 files changed, 21 insertions(+), 21 deletions(-)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/1-1-1.table (100%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/1-1-2.table (100%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/CG-CG-CG.dist.new (100%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/CG-CG.dist.new (100%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/README (66%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/calculate_distributions.xml (100%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/run.sh (100%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce.3b (100%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce.data (100%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce.in (83%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce_2.3b (100%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce_2.data (100%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce_2.in (82%)
 rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/table_CG_CG.txt (100%)

diff --git a/examples/PACKAGES/pair_3b_table/1-1-1.table b/examples/PACKAGES/pair_threebody_table/1-1-1.table
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/1-1-1.table
rename to examples/PACKAGES/pair_threebody_table/1-1-1.table
diff --git a/examples/PACKAGES/pair_3b_table/1-1-2.table b/examples/PACKAGES/pair_threebody_table/1-1-2.table
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/1-1-2.table
rename to examples/PACKAGES/pair_threebody_table/1-1-2.table
diff --git a/examples/PACKAGES/pair_3b_table/CG-CG-CG.dist.new b/examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/CG-CG-CG.dist.new
rename to examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new
diff --git a/examples/PACKAGES/pair_3b_table/CG-CG.dist.new b/examples/PACKAGES/pair_threebody_table/CG-CG.dist.new
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/CG-CG.dist.new
rename to examples/PACKAGES/pair_threebody_table/CG-CG.dist.new
diff --git a/examples/PACKAGES/pair_3b_table/README b/examples/PACKAGES/pair_threebody_table/README
similarity index 66%
rename from examples/PACKAGES/pair_3b_table/README
rename to examples/PACKAGES/pair_threebody_table/README
index d01c00afdd..3897f80a81 100644
--- a/examples/PACKAGES/pair_3b_table/README
+++ b/examples/PACKAGES/pair_threebody_table/README
@@ -1,10 +1,10 @@
-Example for pair style 3b/table
+Example for pair style threebody/table
 
 
 This example contains all required input files for the simulation of CG SPC/E water with
-the user pair style 3b/table, as well as a run.sh script.
+the user pair style threebody/table, as well as a run.sh script.
 
-To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_3b_table.h and pair_3b_table.cpp.
+To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_threebody_table.h and pair_threebody_table.cpp.
 
 Running the simulations, you will reproduce results of the following publication:
 
@@ -16,20 +16,20 @@ The three-body (force) tables for both parts (1-1-1.table and 1-1-2.table) have
 For a general description of the table format have a look at the documentation of this pair style.
 For a example on the parametrization, have a look at https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and
 https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml.
-In both cases, the parametrization has been done according to the three-body forces of the FM tabulated Stillinger-Weber (sw/3b/table) potential with the covariant meshing technique with the settings files used in https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning.
+In both cases, the parametrization is done according to a sample system, using the three-body forces of a Stillinger-Weber potential with tabulated angular forces (sw/angle/table). These then are learned with the covariant meshing technique with the settings files used in https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning.
 
-For the first part of example, the folder contains the contains the LAMMPS data file (spce.data) with the starting configuration of 1000 CG water molecules, an input file (spce.in) and a three-body file (spce.3b).
+For the first part of example, the folder contains the contains the LAMMPS data file (spce.data) with the starting configuration of 1000 CG water molecules, an input file (spce.in) and a threebody file (spce.3b).
 
 The lammps input file contains the lines specifying the pair style and coefficients:
 
-- pair_style   hybrid/overlay table linear 1200 3b/table - use a combination of pair style table with 1200 linear table entries and the pair style 3b/table
+- pair_style   hybrid/overlay table linear 1200 threebody/table - use a combination of pair style table with 1200 linear table entries and the pair style threebody/table
 - pair_coeff   1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table
-- pair_coeff   * * 3b/table spce.3b type - set the name of 3body file and bead type for the pair style 3b/table
+- pair_coeff   * * threebody/table spce.3b type - set the name of threebody file and bead type for the pair style threebody/table
 
-A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style 3b/table is only used to calculate the three-body forces.
-The tabulated pair interaction is the same as in the example of the sw/3b/table pair style: examples/PACKAGES/pair_sw_3b_table
+A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style threebody/table is only used to calculate the three-body forces.
+The tabulated pair interaction is the same as in the example of the sw/angle/table pair style: examples/PACKAGES/pair_sw_angle_table
 
-To run the simulation, one needs an additional 3body file (spce.3b).
+To run the simulation, one needs an additional threebody file (spce.3b).
 It has the following structure:
 
 - type - relates to keyword type in LAMMPS input file
@@ -46,18 +46,18 @@ As there is only one atom type (1), the force table is symmetric and contains "M
 The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps.
 You can calculate the pair distribution and compare it to the ones in the publication.
 
-For the second part of the example, have a look at the LAMMPS data file (spce_2.data), the input file (spce_2.in) and the three-body file (spce_2.3b).
+For the second part of the example, have a look at the LAMMPS data file (spce_2.data), the input file (spce_2.in) and the threebody file (spce_2.3b).
 Running the second part, you will in fact perform the same MD simulation as in the first part of the example. However, the atom type of the first 100 CG water molecules has been changed from 1 to 2.
 This is done to demonstrate how to run a simulation with different atom types.
 
 Again, lammps input file (spce_2.in) contains the lines specifying the pair style and coefficients:
 
-- pair_style  hybrid/overlay table linear 1200 3b/table - use a combination of pair style table with 1200 linear table entries and the pair style 3b/table
+- pair_style  hybrid/overlay table linear 1200 threebody/table - use a combination of pair style table with 1200 linear table entries and the pair style threebody/table
 - pair_coeff  1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table
-- pair_coeff  * * 3b/table spce_2.3b type1 type2 - set the name of 3body file and bead type for the pair style 3b/table
+- pair_coeff  * * threebody/table spce_2.3b type1 type2 - set the name of threebody file and bead type for the pair style threebody/table
 
-Now, the atom type 1 is mapped to the element type1 and the atom type 2 is mapped to the element type2 in the 3body file (spce_2.3b).
-For this (artificial) two-element simulation, the 3body file now contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2 type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2 type2 type1, type2 type2 type2.
+Now, the atom type 1 is mapped to the element type1 and the atom type 2 is mapped to the element type2 in the threebody file (spce_2.3b).
+For this (artificial) two-element simulation, the threebody file now contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2 type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2 type2 type1, type2 type2 type2.
 Each entry has the same structure as above. However, entries where the second and the third element are different require a different force table (1-1-2.table) instead of (1-1-1.table).
 1-1-2.table contains exactly the force constants as 1-1-1.table.
 However it has to have the asymmetric structure where both interparticle distances (r_ij and r_ik) are varied from rmin to rmax and therefore contains "M = 2 * N * N * N" (2 * 12 * 12 * 12 = 3456) entries.
diff --git a/examples/PACKAGES/pair_3b_table/calculate_distributions.xml b/examples/PACKAGES/pair_threebody_table/calculate_distributions.xml
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/calculate_distributions.xml
rename to examples/PACKAGES/pair_threebody_table/calculate_distributions.xml
diff --git a/examples/PACKAGES/pair_3b_table/run.sh b/examples/PACKAGES/pair_threebody_table/run.sh
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/run.sh
rename to examples/PACKAGES/pair_threebody_table/run.sh
diff --git a/examples/PACKAGES/pair_3b_table/spce.3b b/examples/PACKAGES/pair_threebody_table/spce.3b
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/spce.3b
rename to examples/PACKAGES/pair_threebody_table/spce.3b
diff --git a/examples/PACKAGES/pair_3b_table/spce.data b/examples/PACKAGES/pair_threebody_table/spce.data
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/spce.data
rename to examples/PACKAGES/pair_threebody_table/spce.data
diff --git a/examples/PACKAGES/pair_3b_table/spce.in b/examples/PACKAGES/pair_threebody_table/spce.in
similarity index 83%
rename from examples/PACKAGES/pair_3b_table/spce.in
rename to examples/PACKAGES/pair_threebody_table/spce.in
index c5b72c4f9a..2ca97708c6 100644
--- a/examples/PACKAGES/pair_3b_table/spce.in
+++ b/examples/PACKAGES/pair_threebody_table/spce.in
@@ -7,12 +7,12 @@ read_data	spce.data
 
 #hybrid pair style consisting of
 #pair_style table to read in CG pair potential
-#pair_style 3b/table for tabulated 3b interactions
-pair_style      hybrid/overlay table linear 1200 3b/table
+#pair_style threebody/table for tabulated threebody interactions
+pair_style      hybrid/overlay table linear 1200 threebody/table
 
 #pair coefficients
 pair_coeff      1 1 table table_CG_CG.txt VOTCA
-pair_coeff      * * 3b/table spce.3b type
+pair_coeff      * * threebody/table spce.3b type
 
 #nvt run with nose-hoover thermostat
 #time coupling of 100 ts for thermostat
diff --git a/examples/PACKAGES/pair_3b_table/spce_2.3b b/examples/PACKAGES/pair_threebody_table/spce_2.3b
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/spce_2.3b
rename to examples/PACKAGES/pair_threebody_table/spce_2.3b
diff --git a/examples/PACKAGES/pair_3b_table/spce_2.data b/examples/PACKAGES/pair_threebody_table/spce_2.data
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/spce_2.data
rename to examples/PACKAGES/pair_threebody_table/spce_2.data
diff --git a/examples/PACKAGES/pair_3b_table/spce_2.in b/examples/PACKAGES/pair_threebody_table/spce_2.in
similarity index 82%
rename from examples/PACKAGES/pair_3b_table/spce_2.in
rename to examples/PACKAGES/pair_threebody_table/spce_2.in
index 55db11b7cb..e05df5d719 100644
--- a/examples/PACKAGES/pair_3b_table/spce_2.in
+++ b/examples/PACKAGES/pair_threebody_table/spce_2.in
@@ -7,12 +7,12 @@ read_data	spce_2.data
 
 #hybrid pair style consisting of
 #pair_style table to read in CG pair potential
-#pair_style 3b/table for tabulated 3b interactions
-pair_style      hybrid/overlay table linear 1200 3b/table
+#pair_style threebody/table for tabulated threebody interactions
+pair_style      hybrid/overlay table linear 1200 threebody/table
 
 #pair coefficients
 pair_coeff      * * table table_CG_CG.txt VOTCA
-pair_coeff      * * 3b/table spce_2.3b type1 type2
+pair_coeff      * * threebody/table spce_2.3b type1 type2
 
 #nvt run with nose-hoover thermostat
 #time coupling of 100 ts for thermostat
diff --git a/examples/PACKAGES/pair_3b_table/table_CG_CG.txt b/examples/PACKAGES/pair_threebody_table/table_CG_CG.txt
similarity index 100%
rename from examples/PACKAGES/pair_3b_table/table_CG_CG.txt
rename to examples/PACKAGES/pair_threebody_table/table_CG_CG.txt

From 95a979c657e3697884e15412e8c2cfcafe88442e Mon Sep 17 00:00:00 2001
From: schererc <christophscherer83@gmail.com>
Date: Wed, 1 Jun 2022 16:34:10 +0200
Subject: [PATCH 270/585] examples/PACKAGES: rename pair_sw_3b_table to
 pair_sw_angle_table including all input and documentation files

---
 .../{pair_sw_3b_table => pair_sw_angle_table}/README | 12 ++++++------
 .../{pair_sw_3b_table => pair_sw_angle_table}/run.sh |  0
 .../spce.data                                        |  0
 .../spce.in                                          |  6 +++---
 .../spce.sw                                          |  0
 .../table_CG_CG.txt                                  |  0
 .../table_CG_CG_CG.txt                               |  0
 7 files changed, 9 insertions(+), 9 deletions(-)
 rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/README (80%)
 rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/run.sh (100%)
 rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/spce.data (100%)
 rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/spce.in (82%)
 rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/spce.sw (100%)
 rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/table_CG_CG.txt (100%)
 rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/table_CG_CG_CG.txt (100%)

diff --git a/examples/PACKAGES/pair_sw_3b_table/README b/examples/PACKAGES/pair_sw_angle_table/README
similarity index 80%
rename from examples/PACKAGES/pair_sw_3b_table/README
rename to examples/PACKAGES/pair_sw_angle_table/README
index 2d00030fea..54e665ff6c 100644
--- a/examples/PACKAGES/pair_sw_3b_table/README
+++ b/examples/PACKAGES/pair_sw_angle_table/README
@@ -1,10 +1,10 @@
-Example for pair style sw/3b/table
+Example for pair style sw/angle/table
 
 
 This example contains all required input files for the simulation of CG SPC/E water with
-the user pair style sw/3b/table, as well as a run.sh script.
+the user pair style sw/angle/table, as well as a run.sh script.
 
-To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.cpp.
+To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_angle_table.h and pair_sw_angle_table.cpp.
 
 Running the simulation, you will reproduce results of the following publication:
 
@@ -22,11 +22,11 @@ of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger-
 
 The lammps input file contains the lines specifying the pair style and coefficients:
 
-- pair_style  hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/3b/table
+- pair_style  hybrid/overlay table linear 1200 sw/angle/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/angle/table
 - pair_coeff  1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table
-- pair_coeff  * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/3b/table
+- pair_coeff  * * sw/angle/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/angle/table
 
-A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/3b/table is only used to calculate the three-body forces.
+A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/angle/table is only used to calculate the three-body forces.
 Therefore, in the Stillinger-Weber file all parameters refering to two-body interactions are set to zero.
 As explained in the documentation of this pair style, the .sw file contains the additional lines refering to the tabulated angular potential:
 
diff --git a/examples/PACKAGES/pair_sw_3b_table/run.sh b/examples/PACKAGES/pair_sw_angle_table/run.sh
similarity index 100%
rename from examples/PACKAGES/pair_sw_3b_table/run.sh
rename to examples/PACKAGES/pair_sw_angle_table/run.sh
diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.data b/examples/PACKAGES/pair_sw_angle_table/spce.data
similarity index 100%
rename from examples/PACKAGES/pair_sw_3b_table/spce.data
rename to examples/PACKAGES/pair_sw_angle_table/spce.data
diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.in b/examples/PACKAGES/pair_sw_angle_table/spce.in
similarity index 82%
rename from examples/PACKAGES/pair_sw_3b_table/spce.in
rename to examples/PACKAGES/pair_sw_angle_table/spce.in
index 85303bf0d1..8b1ef719a6 100644
--- a/examples/PACKAGES/pair_sw_3b_table/spce.in
+++ b/examples/PACKAGES/pair_sw_angle_table/spce.in
@@ -9,12 +9,12 @@ read_data	spce.data
 
 #hybrid pair style consisting of
 #pair_style table to read in CG pair potential
-#pair_style sw/table for tabulated sw interactions
-pair_style      hybrid/overlay table linear 1200 sw/3b/table
+#pair_style sw/angle/table for sw interactions with tabulated angular potential
+pair_style      hybrid/overlay table linear 1200 sw/angle/table
 
 #pair coefficients
 pair_coeff	1 1 table table_CG_CG.txt VOTCA
-pair_coeff      * * sw/3b/table spce.sw type
+pair_coeff      * * sw/angle/table spce.sw type
 
 #nvt run with nose-hoover thermostat
 #time coupling of 100 ts for thermostat
diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.sw b/examples/PACKAGES/pair_sw_angle_table/spce.sw
similarity index 100%
rename from examples/PACKAGES/pair_sw_3b_table/spce.sw
rename to examples/PACKAGES/pair_sw_angle_table/spce.sw
diff --git a/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt b/examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt
similarity index 100%
rename from examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt
rename to examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt
diff --git a/examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt b/examples/PACKAGES/pair_sw_angle_table/table_CG_CG_CG.txt
similarity index 100%
rename from examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt
rename to examples/PACKAGES/pair_sw_angle_table/table_CG_CG_CG.txt

From b85b3e1f4c7969548726c2440bb43bc9ffb0218b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 12:06:56 -0400
Subject: [PATCH 271/585] fix doc file names and links

---
 doc/src/{pair_3b_table.rst => pair_threebody_table.rst} | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)
 rename doc/src/{pair_3b_table.rst => pair_threebody_table.rst} (98%)

diff --git a/doc/src/pair_3b_table.rst b/doc/src/pair_threebody_table.rst
similarity index 98%
rename from doc/src/pair_3b_table.rst
rename to doc/src/pair_threebody_table.rst
index 569979f78d..5e2503fc3f 100644
--- a/doc/src/pair_3b_table.rst
+++ b/doc/src/pair_threebody_table.rst
@@ -29,9 +29,8 @@ Description
 The *threebody/table* style is a pair style for generic tabulated three-body
 interactions.  It has been developed for (coarse-grained) simulations
 (of water) with Kernel-based machine learning (ML) potentials
-(:ref:`Scherer2 <Scherer2>`).  As for the pair style :doc:`pair_style sw
-<pair_sw>` or :doc:`pair_style sw/threebody/table <pair_sw_threebody_table>`, the energy of
-a system is computed as a sum over three-body terms:
+(:ref:`Scherer2 <Scherer2>`).  As for many other MANYBODY package pair styles
+the energy of a system is computed as a sum over three-body terms:
 
 .. math::
 

From 8e9071b01f00c44d41060e08d3ceb234e9ccdd47 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 14:22:53 -0400
Subject: [PATCH 272/585] move and update threebody/table examples

---
 doc/utils/sphinx-config/false_positives.txt   |   1 +
 .../1-1-1.table                               |   0
 .../1-1-2.table                               |   0
 .../README                                    |   0
 .../spce.data => manybody_table/data.spce}    |   0
 .../spce_2.data => manybody_table/data.spce2} |   0
 examples/PACKAGES/manybody_table/in.spce      |  21 ++
 examples/PACKAGES/manybody_table/in.spce2     |  22 ++
 .../manybody_table/log.1Jun22.spce.g++.1      |  88 +++++
 .../manybody_table/log.1Jun22.spce.g++.4      |  88 +++++
 .../manybody_table/log.1Jun22.spce2.g++.1     |  89 ++++++
 .../manybody_table/log.1Jun22.spce2.g++.4     |  89 ++++++
 .../spce.3b                                   |   0
 .../spce_2.3b => manybody_table/spce2.3b}     |   0
 .../table_CG_CG.txt                           |   0
 .../pair_threebody_table/CG-CG-CG.dist.new    |  63 ----
 .../pair_threebody_table/CG-CG.dist.new       | 301 ------------------
 .../calculate_distributions.xml               |  29 --
 examples/PACKAGES/pair_threebody_table/run.sh |   8 -
 .../PACKAGES/pair_threebody_table/spce.in     |  43 ---
 .../PACKAGES/pair_threebody_table/spce_2.in   |  43 ---
 21 files changed, 398 insertions(+), 487 deletions(-)
 rename examples/PACKAGES/{pair_threebody_table => manybody_table}/1-1-1.table (100%)
 rename examples/PACKAGES/{pair_threebody_table => manybody_table}/1-1-2.table (100%)
 rename examples/PACKAGES/{pair_threebody_table => manybody_table}/README (100%)
 rename examples/PACKAGES/{pair_threebody_table/spce.data => manybody_table/data.spce} (100%)
 rename examples/PACKAGES/{pair_threebody_table/spce_2.data => manybody_table/data.spce2} (100%)
 create mode 100644 examples/PACKAGES/manybody_table/in.spce
 create mode 100644 examples/PACKAGES/manybody_table/in.spce2
 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1
 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4
 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1
 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4
 rename examples/PACKAGES/{pair_threebody_table => manybody_table}/spce.3b (100%)
 rename examples/PACKAGES/{pair_threebody_table/spce_2.3b => manybody_table/spce2.3b} (100%)
 rename examples/PACKAGES/{pair_threebody_table => manybody_table}/table_CG_CG.txt (100%)
 delete mode 100644 examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new
 delete mode 100644 examples/PACKAGES/pair_threebody_table/CG-CG.dist.new
 delete mode 100644 examples/PACKAGES/pair_threebody_table/calculate_distributions.xml
 delete mode 100755 examples/PACKAGES/pair_threebody_table/run.sh
 delete mode 100644 examples/PACKAGES/pair_threebody_table/spce.in
 delete mode 100644 examples/PACKAGES/pair_threebody_table/spce_2.in

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 36efbe5e45..667d988433 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -3220,6 +3220,7 @@ statvolt
 stdin
 stdio
 stdlib
+stdout
 steelblue
 Stegailov
 Steinbach
diff --git a/examples/PACKAGES/pair_threebody_table/1-1-1.table b/examples/PACKAGES/manybody_table/1-1-1.table
similarity index 100%
rename from examples/PACKAGES/pair_threebody_table/1-1-1.table
rename to examples/PACKAGES/manybody_table/1-1-1.table
diff --git a/examples/PACKAGES/pair_threebody_table/1-1-2.table b/examples/PACKAGES/manybody_table/1-1-2.table
similarity index 100%
rename from examples/PACKAGES/pair_threebody_table/1-1-2.table
rename to examples/PACKAGES/manybody_table/1-1-2.table
diff --git a/examples/PACKAGES/pair_threebody_table/README b/examples/PACKAGES/manybody_table/README
similarity index 100%
rename from examples/PACKAGES/pair_threebody_table/README
rename to examples/PACKAGES/manybody_table/README
diff --git a/examples/PACKAGES/pair_threebody_table/spce.data b/examples/PACKAGES/manybody_table/data.spce
similarity index 100%
rename from examples/PACKAGES/pair_threebody_table/spce.data
rename to examples/PACKAGES/manybody_table/data.spce
diff --git a/examples/PACKAGES/pair_threebody_table/spce_2.data b/examples/PACKAGES/manybody_table/data.spce2
similarity index 100%
rename from examples/PACKAGES/pair_threebody_table/spce_2.data
rename to examples/PACKAGES/manybody_table/data.spce2
diff --git a/examples/PACKAGES/manybody_table/in.spce b/examples/PACKAGES/manybody_table/in.spce
new file mode 100644
index 0000000000..6c6c6f2050
--- /dev/null
+++ b/examples/PACKAGES/manybody_table/in.spce
@@ -0,0 +1,21 @@
+units           real
+atom_style      atomic
+
+# data file with one atom type
+read_data       data.spce
+
+pair_style      hybrid/overlay table linear 1200 threebody/table
+
+#pair coefficients
+pair_coeff      1 1 table table_CG_CG.txt VOTCA
+pair_coeff      * * threebody/table spce.3b type
+
+fix             1 all nvt temp 300.0 300.0 200.0
+
+velocity        all create 300 432567 dist uniform loop geom mom yes
+timestep        2.0
+
+thermo          100
+#dump            2 all custom 100 dump.spce id type x y z fx fy fz
+
+run             1000
diff --git a/examples/PACKAGES/manybody_table/in.spce2 b/examples/PACKAGES/manybody_table/in.spce2
new file mode 100644
index 0000000000..c8656c105f
--- /dev/null
+++ b/examples/PACKAGES/manybody_table/in.spce2
@@ -0,0 +1,22 @@
+units           real
+atom_style      atomic
+
+# data file with two atom types
+read_data       data.spce2
+
+pair_style      hybrid/overlay table linear 1200 threebody/table
+
+#pair coefficients
+pair_coeff      * * table table_CG_CG.txt VOTCA
+pair_coeff      * * threebody/table spce2.3b type1 type2
+
+fix             1 all nvt temp 300.0 300.0 200.0
+
+velocity        all create 300 432567 dist uniform loop geom mom yes
+timestep        2.0
+
+thermo          100
+#dump            2 all custom 100 dump.spce2 id type x y z fx fy fz
+
+run             1000
+
diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1
new file mode 100644
index 0000000000..3489ad5d7a
--- /dev/null
+++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1
@@ -0,0 +1,88 @@
+LAMMPS (4 May 2022)
+  using 1 OpenMP thread(s) per MPI task
+units           real
+atom_style      atomic
+
+# data file with one atom type
+read_data       data.spce
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1000 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      hybrid/overlay table linear 1200 threebody/table
+
+#pair coefficients
+pair_coeff      1 1 table table_CG_CG.txt VOTCA
+pair_coeff      * * threebody/table spce.3b type
+
+fix             1 all nvt temp 300.0 300.0 200.0
+
+velocity        all create 300 432567 dist uniform loop geom mom yes
+timestep        2.0
+
+thermo          100
+#dump            2 all custom 100 dump.spce id type x y z fx fy fz
+
+run             1000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair threebody/table, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   300           -5377.8719      0             -4484.5232     -320.10184    
+       100   296.01121     -5418.505       0             -4537.0342     -223.39972    
+       200   295.27654     -5430.3033      0             -4551.0202      794.29126    
+       300   302.16526     -5445.8048      0             -4546.0083     -11.568299    
+       400   308.59003     -5434.7181      0             -4515.7896      1.7337645    
+       500   295.346       -5436.0896      0             -4556.5996      778.73307    
+       600   293.14671     -5422.6082      0             -4549.6673     -148.64256    
+       700   307.63238     -5465.187       0             -4549.1103      285.18556    
+       800   313.16537     -5466.4124      0             -4533.8594      489.99301    
+       900   303.42954     -5506.3208      0             -4602.7595      360.05608    
+      1000   299.50926     -5446.8981      0             -4555.0107      993.95615    
+Loop time of 5.12079 on 1 procs for 1000 steps with 1000 atoms
+
+Performance: 33.745 ns/day, 0.711 hours/ns, 195.282 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.8109     | 4.8109     | 4.8109     |   0.0 | 93.95
+Neigh   | 0.27061    | 0.27061    | 0.27061    |   0.0 |  5.28
+Comm    | 0.020092   | 0.020092   | 0.020092   |   0.0 |  0.39
+Output  | 0.00020325 | 0.00020325 | 0.00020325 |   0.0 |  0.00
+Modify  | 0.011643   | 0.011643   | 0.011643   |   0.0 |  0.23
+Other   |            | 0.007324   |            |       |  0.14
+
+Nlocal:           1000 ave        1000 max        1000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           5900 ave        5900 max        5900 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         191126 ave      191126 max      191126 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:       382252 ave      382252 max      382252 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 382252
+Ave neighs/atom = 382.252
+Neighbor list builds = 27
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4
new file mode 100644
index 0000000000..e5985ae51e
--- /dev/null
+++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4
@@ -0,0 +1,88 @@
+LAMMPS (4 May 2022)
+  using 1 OpenMP thread(s) per MPI task
+units           real
+atom_style      atomic
+
+# data file with one atom type
+read_data       data.spce
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  1000 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      hybrid/overlay table linear 1200 threebody/table
+
+#pair coefficients
+pair_coeff      1 1 table table_CG_CG.txt VOTCA
+pair_coeff      * * threebody/table spce.3b type
+
+fix             1 all nvt temp 300.0 300.0 200.0
+
+velocity        all create 300 432567 dist uniform loop geom mom yes
+timestep        2.0
+
+thermo          100
+#dump            2 all custom 100 dump.spce id type x y z fx fy fz
+
+run             1000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair threebody/table, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   300           -5377.8719      0             -4484.5232     -320.10184    
+       100   296.01121     -5418.505       0             -4537.0342     -223.39972    
+       200   295.27654     -5430.3033      0             -4551.0202      794.29126    
+       300   302.16526     -5445.8048      0             -4546.0083     -11.568299    
+       400   308.59003     -5434.7181      0             -4515.7896      1.7337642    
+       500   295.346       -5436.0896      0             -4556.5996      778.73304    
+       600   293.14648     -5422.6082      0             -4549.6681     -148.67071    
+       700   307.6975      -5465.3018      0             -4549.0312      287.70203    
+       800   314.09436     -5467.6073      0             -4532.2879      522.73489    
+       900   300.85843     -5503.7551      0             -4607.85        491.78041    
+      1000   302.84638     -5468.3331      0             -4566.5083      338.05123    
+Loop time of 1.45119 on 4 procs for 1000 steps with 1000 atoms
+
+Performance: 119.075 ns/day, 0.202 hours/ns, 689.091 timesteps/s
+98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.2376     | 1.256      | 1.2833     |   1.5 | 86.55
+Neigh   | 0.06865    | 0.06984    | 0.071283   |   0.4 |  4.81
+Comm    | 0.084664   | 0.1133     | 0.13329    |   5.4 |  7.81
+Output  | 0.0001668  | 0.00034177 | 0.00086454 |   0.0 |  0.02
+Modify  | 0.0069024  | 0.0071705  | 0.0074503  |   0.3 |  0.49
+Other   |            | 0.004489   |            |       |  0.31
+
+Nlocal:            250 ave         257 max         240 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Nghost:        3488.75 ave        3504 max        3478 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Neighs:          47828 ave       49169 max       45782 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+FullNghs:        95656 ave       98253 max       91425 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+
+Total # of neighbors = 382624
+Ave neighs/atom = 382.624
+Neighbor list builds = 27
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1
new file mode 100644
index 0000000000..12503118e0
--- /dev/null
+++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1
@@ -0,0 +1,89 @@
+LAMMPS (4 May 2022)
+  using 1 OpenMP thread(s) per MPI task
+units           real
+atom_style      atomic
+
+# data file with two atom types
+read_data       data.spce2
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1000 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      hybrid/overlay table linear 1200 threebody/table
+
+#pair coefficients
+pair_coeff      * * table table_CG_CG.txt VOTCA
+pair_coeff      * * threebody/table spce2.3b type1 type2
+
+fix             1 all nvt temp 300.0 300.0 200.0
+
+velocity        all create 300 432567 dist uniform loop geom mom yes
+timestep        2.0
+
+thermo          100
+#dump            2 all custom 100 dump.spce2 id type x y z fx fy fz
+
+run             1000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair threebody/table, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   300           -5377.8719      0             -4484.5232     -320.10184    
+       100   296.01121     -5418.505       0             -4537.0342     -223.39972    
+       200   295.27654     -5430.3033      0             -4551.0202      794.29126    
+       300   302.16526     -5445.8048      0             -4546.0083     -11.568299    
+       400   308.59003     -5434.7181      0             -4515.7896      1.7337645    
+       500   295.346       -5436.0896      0             -4556.5996      778.73307    
+       600   293.14671     -5422.6082      0             -4549.6673     -148.64256    
+       700   307.63238     -5465.187       0             -4549.1103      285.18556    
+       800   313.16537     -5466.4124      0             -4533.8594      489.99301    
+       900   303.42954     -5506.3208      0             -4602.7595      360.05608    
+      1000   299.50926     -5446.8981      0             -4555.0107      993.95615    
+Loop time of 5.16704 on 1 procs for 1000 steps with 1000 atoms
+
+Performance: 33.443 ns/day, 0.718 hours/ns, 193.534 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.8574     | 4.8574     | 4.8574     |   0.0 | 94.01
+Neigh   | 0.27015    | 0.27015    | 0.27015    |   0.0 |  5.23
+Comm    | 0.020112   | 0.020112   | 0.020112   |   0.0 |  0.39
+Output  | 0.0002118  | 0.0002118  | 0.0002118  |   0.0 |  0.00
+Modify  | 0.011792   | 0.011792   | 0.011792   |   0.0 |  0.23
+Other   |            | 0.007409   |            |       |  0.14
+
+Nlocal:           1000 ave        1000 max        1000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           5900 ave        5900 max        5900 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         191126 ave      191126 max      191126 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:       382252 ave      382252 max      382252 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 382252
+Ave neighs/atom = 382.252
+Neighbor list builds = 27
+Dangerous builds = 0
+
+Total wall time: 0:00:05
diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4
new file mode 100644
index 0000000000..23f3348c34
--- /dev/null
+++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4
@@ -0,0 +1,89 @@
+LAMMPS (4 May 2022)
+  using 1 OpenMP thread(s) per MPI task
+units           real
+atom_style      atomic
+
+# data file with two atom types
+read_data       data.spce2
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  1000 atoms
+  read_data CPU = 0.002 seconds
+
+pair_style      hybrid/overlay table linear 1200 threebody/table
+
+#pair coefficients
+pair_coeff      * * table table_CG_CG.txt VOTCA
+pair_coeff      * * threebody/table spce2.3b type1 type2
+
+fix             1 all nvt temp 300.0 300.0 200.0
+
+velocity        all create 300 432567 dist uniform loop geom mom yes
+timestep        2.0
+
+thermo          100
+#dump            2 all custom 100 dump.spce2 id type x y z fx fy fz
+
+run             1000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair threebody/table, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   300           -5377.8719      0             -4484.5232     -320.10184    
+       100   296.01121     -5418.505       0             -4537.0342     -223.39972    
+       200   295.27654     -5430.3033      0             -4551.0202      794.29126    
+       300   302.16526     -5445.8048      0             -4546.0083     -11.568299    
+       400   308.59003     -5434.7181      0             -4515.7896      1.7337642    
+       500   295.346       -5436.0896      0             -4556.5996      778.73304    
+       600   293.14648     -5422.6082      0             -4549.6681     -148.67071    
+       700   307.6975      -5465.3018      0             -4549.0312      287.70203    
+       800   314.09436     -5467.6073      0             -4532.2879      522.73489    
+       900   300.85843     -5503.7551      0             -4607.85        491.78041    
+      1000   302.84638     -5468.3331      0             -4566.5083      338.05123    
+Loop time of 1.4686 on 4 procs for 1000 steps with 1000 atoms
+
+Performance: 117.663 ns/day, 0.204 hours/ns, 680.919 timesteps/s
+98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.2491     | 1.2757     | 1.3162     |   2.3 | 86.87
+Neigh   | 0.06817    | 0.069468   | 0.071025   |   0.5 |  4.73
+Comm    | 0.069929   | 0.11236    | 0.14069    |   8.1 |  7.65
+Output  | 0.00016417 | 0.00050711 | 0.0015318  |   0.0 |  0.03
+Modify  | 0.0057514  | 0.0061681  | 0.0066503  |   0.5 |  0.42
+Other   |            | 0.004366   |            |       |  0.30
+
+Nlocal:            250 ave         257 max         240 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Nghost:        3488.75 ave        3504 max        3478 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Neighs:          47828 ave       49169 max       45782 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+FullNghs:        95656 ave       98253 max       91425 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+
+Total # of neighbors = 382624
+Ave neighs/atom = 382.624
+Neighbor list builds = 27
+Dangerous builds = 0
+
+Total wall time: 0:00:01
diff --git a/examples/PACKAGES/pair_threebody_table/spce.3b b/examples/PACKAGES/manybody_table/spce.3b
similarity index 100%
rename from examples/PACKAGES/pair_threebody_table/spce.3b
rename to examples/PACKAGES/manybody_table/spce.3b
diff --git a/examples/PACKAGES/pair_threebody_table/spce_2.3b b/examples/PACKAGES/manybody_table/spce2.3b
similarity index 100%
rename from examples/PACKAGES/pair_threebody_table/spce_2.3b
rename to examples/PACKAGES/manybody_table/spce2.3b
diff --git a/examples/PACKAGES/pair_threebody_table/table_CG_CG.txt b/examples/PACKAGES/manybody_table/table_CG_CG.txt
similarity index 100%
rename from examples/PACKAGES/pair_threebody_table/table_CG_CG.txt
rename to examples/PACKAGES/manybody_table/table_CG_CG.txt
diff --git a/examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new b/examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new
deleted file mode 100644
index 7009d77ec6..0000000000
--- a/examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new
+++ /dev/null
@@ -1,63 +0,0 @@
-0 0 i
-0.05 0 i
-0.1 0 i
-0.15 0 i
-0.2 0 i
-0.25 0 i
-0.3 0 i
-0.35 0 i
-0.4 0 i
-0.45 0 i
-0.5 0 i
-0.55 0 i
-0.6 0 i
-0.65 0 i
-0.7 0.001948589708 i
-0.75 0.04587304938 i
-0.8 0.2676063199 i
-0.85 0.5482844291 i
-0.9 0.6484744166 i
-0.95 0.6004903951 i
-1 0.4988389653 i
-1.05 0.4309630905 i
-1.1 0.4329116802 i
-1.15 0.4468765731 i
-1.2 0.4768361398 i
-1.25 0.4997320689 i
-1.3 0.5256320738 i
-1.35 0.5270935161 i
-1.4 0.5542925807 i
-1.45 0.5859571635 i
-1.5 0.5850640599 i
-1.55 0.5951317734 i
-1.6 0.6080411802 i
-1.65 0.6103145349 i
-1.7 0.6252537226 i
-1.75 0.6264715912 i
-1.8 0.6312618742 i
-1.85 0.6111264472 i
-1.9 0.5870938408 i
-1.95 0.5864443109 i
-2 0.5615186009 i
-2.05 0.5516944611 i
-2.1 0.5181624799 i
-2.15 0.5016806586 i
-2.2 0.4791906857 i
-2.25 0.4356721823 i
-2.3 0.4166734326 i
-2.35 0.4014906711 i
-2.4 0.3701508533 i
-2.45 0.3518016336 i
-2.5 0.32533329 i
-2.55 0.3129922219 i
-2.6 0.2849812448 i
-2.65 0.2464965981 i
-2.7 0.2347238686 i
-2.75 0.1968887518 i
-2.8 0.1679846711 i
-2.85 0.1487423477 i
-2.9 0.115372749 i
-2.95 0.0894727441 i
-3 0.0654401377 i
-3.05 0.04424922462 i
-3.1 0.02127210431 i
diff --git a/examples/PACKAGES/pair_threebody_table/CG-CG.dist.new b/examples/PACKAGES/pair_threebody_table/CG-CG.dist.new
deleted file mode 100644
index 20086f12e2..0000000000
--- a/examples/PACKAGES/pair_threebody_table/CG-CG.dist.new
+++ /dev/null
@@ -1,301 +0,0 @@
-0 0 i
-0.05 0 i
-0.1 0 i
-0.15 0 i
-0.2 0 i
-0.25 0 i
-0.3 0 i
-0.35 0 i
-0.4 0 i
-0.45 0 i
-0.5 0 i
-0.55 0 i
-0.6 0 i
-0.65 0 i
-0.7 0 i
-0.75 0 i
-0.8 0 i
-0.85 0 i
-0.9 0 i
-0.95 0 i
-1 0 i
-1.05 0 i
-1.1 0 i
-1.15 0 i
-1.2 0 i
-1.25 0 i
-1.3 0 i
-1.35 0 i
-1.4 0 i
-1.45 0 i
-1.5 0 i
-1.55 0 i
-1.6 0 i
-1.65 0 i
-1.7 0 i
-1.75 0 i
-1.8 0 i
-1.85 0 i
-1.9 0 i
-1.95 0 i
-2 0 i
-2.05 0 i
-2.1 0 i
-2.15 0 i
-2.2 0 i
-2.25 0 i
-2.3 0 i
-2.35 0 i
-2.4 0 i
-2.45 0.006868969636 i
-2.5 0.06691209899 i
-2.55 0.3369686231 i
-2.6 1.016837547 i
-2.65 1.941722496 i
-2.7 2.810156047 i
-2.75 3.109238091 i
-2.8 2.992426567 i
-2.85 2.654848044 i
-2.9 2.142463942 i
-2.95 1.78347485 i
-3 1.474515791 i
-3.05 1.214450999 i
-3.1 1.145558566 i
-3.15 1.05605496 i
-3.2 0.9416308652 i
-3.25 0.9061891875 i
-3.3 0.8518932332 i
-3.35 0.8345267201 i
-3.4 0.7974243251 i
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-3.5 0.8025159274 i
-3.55 0.7814715757 i
-3.6 0.8367247283 i
-3.65 0.8466756241 i
-3.7 0.8260987595 i
-3.75 0.8875703499 i
-3.8 0.8908815678 i
-3.85 0.8893512455 i
-3.9 0.9034838101 i
-3.95 0.975136055 i
-4 0.9693174253 i
-4.05 0.9333220268 i
-4.1 0.9786753242 i
-4.15 1.02432124 i
-4.2 0.9877232079 i
-4.25 1.042558817 i
-4.3 1.016224537 i
-4.35 1.041869238 i
-4.4 1.064875454 i
-4.45 1.028884843 i
-4.5 1.030581768 i
-4.55 1.048458215 i
-4.6 1.089257872 i
-4.65 1.094290276 i
-4.7 1.084997348 i
-4.75 1.070629827 i
-4.8 1.084744429 i
-4.85 1.082526933 i
-4.9 1.06079278 i
-4.95 1.0471637 i
-5 1.062609545 i
-5.05 1.040979202 i
-5.1 1.030405966 i
-5.15 1.010273278 i
-5.2 1.023613984 i
-5.25 0.9909597269 i
-5.3 1.015757348 i
-5.35 1.006532346 i
-5.4 0.9437414066 i
-5.45 0.961407175 i
-5.5 0.9391385986 i
-5.55 0.9337672098 i
-5.6 0.9434633573 i
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-5.7 0.9256975468 i
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-5.85 0.9316750162 i
-5.9 0.9343951559 i
-5.95 0.9320676092 i
-6 0.9648657983 i
-6.05 0.9452822858 i
-6.1 0.9782890038 i
-6.15 0.9800447499 i
-6.2 1.000311384 i
-6.25 0.9763785285 i
-6.3 1.003683553 i
-6.35 0.9945134274 i
-6.4 1.018437926 i
-6.45 1.022248288 i
-6.5 1.016480477 i
-6.55 1.022988268 i
-6.6 1.012956154 i
-6.65 1.03627509 i
-6.7 1.053539045 i
-6.75 1.033851978 i
-6.8 1.030805888 i
-6.85 1.025729717 i
-6.9 1.050384748 i
-6.95 1.025204169 i
-7 1.032609309 i
-7.05 1.03922794 i
-7.1 1.029667001 i
-7.15 1.034097295 i
-7.2 0.9966052515 i
-7.25 0.998595277 i
-7.3 1.020333466 i
-7.35 1.012277485 i
-7.4 1.008970678 i
-7.45 0.9878317879 i
-7.5 1.022664977 i
-7.55 1.017638075 i
-7.6 0.9861398784 i
-7.65 1.015262635 i
-7.7 1.001623523 i
-7.75 1.003549644 i
-7.8 0.9805591545 i
-7.85 1.007394142 i
-7.9 0.9803367825 i
-7.95 0.9888274034 i
-8 0.9665658006 i
-8.05 0.9611406547 i
-8.1 0.9696011841 i
-8.15 0.9612879559 i
-8.2 0.9740415393 i
-8.25 0.9570782131 i
-8.3 0.970292395 i
-8.35 0.9968930245 i
-8.4 1.002925264 i
-8.45 0.9971135902 i
-8.5 0.9944668799 i
-8.55 0.9901215978 i
-8.6 0.9963226014 i
-8.65 1.002471928 i
-8.7 0.9972859678 i
-8.75 1.000461709 i
-8.8 1.007456373 i
-8.85 0.9975337886 i
-8.9 1.006881375 i
-8.95 1.003898668 i
-9 1.01939082 i
-9.05 1.027863733 i
-9.1 1.0126874 i
-9.15 1.002986797 i
-9.2 1.014592881 i
-9.25 0.996218997 i
-9.3 1.01434386 i
-9.35 1.009318782 i
-9.4 1.002409715 i
-9.45 1.00752861 i
-9.5 1.003738731 i
-9.55 1.00546252 i
-9.6 1.004475552 i
-9.65 1.01401835 i
-9.7 0.9999605344 i
-9.75 0.9928909486 i
-9.8 0.9909424428 i
-9.85 0.9900750302 i
-9.9 0.9919391121 i
-9.95 0.9982970715 i
-10 0.9898116624 i
-10.05 0.9900764439 i
-10.1 0.9969278915 i
-10.15 0.9995371762 i
-10.2 0.9830245195 i
-10.25 0.9985185237 i
-10.3 1.011778325 i
-10.35 0.987729726 i
-10.4 0.9792899029 i
-10.45 1.005757012 i
-10.5 1.011427913 i
-10.55 1.01826943 i
-10.6 1.018069644 i
-10.65 1.009052089 i
-10.7 1.012454415 i
-10.75 1.014373714 i
-10.8 1.003033618 i
-10.85 1.00581897 i
-10.9 0.9943814535 i
-10.95 0.9987325036 i
-11 0.9983875703 i
-11.05 1.00760791 i
-11.1 1.002375405 i
-11.15 1.019653897 i
-11.2 1.012683264 i
-11.25 1.011799775 i
-11.3 0.9985755313 i
-11.35 1.004657344 i
-11.4 1.011546083 i
-11.45 1.006280333 i
-11.5 0.9938523349 i
-11.55 0.9903439726 i
-11.6 0.9903610229 i
-11.65 0.9993250672 i
-11.7 1.000612865 i
-11.75 0.985843493 i
-11.8 0.9935396204 i
-11.85 0.9961212519 i
-11.9 0.9881008469 i
-11.95 0.9912340172 i
-12 0.9932581399 i
-12.05 1.005031664 i
-12.1 1.000283189 i
-12.15 0.9957382812 i
-12.2 0.9905217757 i
-12.25 1.005650661 i
-12.3 0.9983867528 i
-12.35 1.008547414 i
-12.4 1.004989106 i
-12.45 1.011715734 i
-12.5 1.003525112 i
-12.55 0.9923659728 i
-12.6 0.9925939594 i
-12.65 0.993670768 i
-12.7 1.006897619 i
-12.75 0.9910443316 i
-12.8 1.003773488 i
-12.85 1.003254426 i
-12.9 1.003173391 i
-12.95 1.003485179 i
-13 0.9982555554 i
-13.05 0.9907591011 i
-13.1 0.9928898602 i
-13.15 0.9995581937 i
-13.2 1.004068838 i
-13.25 1.001772811 i
-13.3 1.002046922 i
-13.35 1.000603255 i
-13.4 1.011323585 i
-13.45 1.009060732 i
-13.5 1.013946339 i
-13.55 1.005578858 i
-13.6 0.9982940357 i
-13.65 1.003923923 i
-13.7 1.010292528 i
-13.75 1.004609556 i
-13.8 0.9928580994 i
-13.85 1.003973204 i
-13.9 0.99837917 i
-13.95 0.9980455921 i
-14 0.9986529903 i
-14.05 0.9917965086 i
-14.1 1.00095185 i
-14.15 0.9970089013 i
-14.2 0.997098635 i
-14.25 0.9980037804 i
-14.3 1.013908132 i
-14.35 1.001934888 i
-14.4 1.006664102 i
-14.45 0.991726169 i
-14.5 0.9912580833 i
-14.55 1.008190614 i
-14.6 0.9970967502 i
-14.65 0.9958736094 i
-14.7 0.9903643889 i
-14.75 0.9965217067 i
-14.8 0.998001776 i
-14.85 1.000587917 i
-14.9 0.9950512374 i
-14.95 0.9958385369 i
-15 1.001436413 i
diff --git a/examples/PACKAGES/pair_threebody_table/calculate_distributions.xml b/examples/PACKAGES/pair_threebody_table/calculate_distributions.xml
deleted file mode 100644
index f2510d4f21..0000000000
--- a/examples/PACKAGES/pair_threebody_table/calculate_distributions.xml
+++ /dev/null
@@ -1,29 +0,0 @@
-<cg>
-  <!-- nbsearch grid is default setting -->
-  <nbsearch>grid</nbsearch>
- 
-  <!-- non-bonded interaction entry -->
-  <non-bonded>
-   <!-- name of the interaction -->
-    <name>CG-CG</name>
-    <type1>1</type1>
-    <type2>1</type2>
-    <min>0.0</min>
-    <max>15.0</max>
-    <step>0.05</step>    
-  </non-bonded>
-  
-  <!-- non-bonded interaction entry -->
-  <non-bonded>
-   <!-- name of the interaction -->
-    <name>CG-CG-CG</name>
-    <threebody>1</threebody>
-    <type1>1</type1>
-    <type2>1</type2>
-    <type3>1</type3>
-    <min>0.0</min>
-    <max>3.1</max>
-    <step>0.05</step>
-    <cut>3.7</cut>
-  </non-bonded>
-</cg>
diff --git a/examples/PACKAGES/pair_threebody_table/run.sh b/examples/PACKAGES/pair_threebody_table/run.sh
deleted file mode 100755
index c87c01e23e..0000000000
--- a/examples/PACKAGES/pair_threebody_table/run.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-#! /bin/bash -e
-
-#run the LAMMPS simulation of the first part of the tutorial (needs a current LAMMPS version compiled with the user pair_style 3b/table)
-lmp < spce.in > spce.out
-
-#run the LAMMPS simulation of the second part of the tutorial (needs a current LAMMPS version compiled with the user pair_style 3b/table)
-lmp < spce_2.in > spce_2.out
-
diff --git a/examples/PACKAGES/pair_threebody_table/spce.in b/examples/PACKAGES/pair_threebody_table/spce.in
deleted file mode 100644
index 2ca97708c6..0000000000
--- a/examples/PACKAGES/pair_threebody_table/spce.in
+++ /dev/null
@@ -1,43 +0,0 @@
-log none
-
-units		real	
-atom_style	atomic
-
-read_data	spce.data
-
-#hybrid pair style consisting of
-#pair_style table to read in CG pair potential
-#pair_style threebody/table for tabulated threebody interactions
-pair_style      hybrid/overlay table linear 1200 threebody/table
-
-#pair coefficients
-pair_coeff      1 1 table table_CG_CG.txt VOTCA
-pair_coeff      * * threebody/table spce.3b type
-
-#nvt run with nose-hoover thermostat
-#time coupling of 100 ts for thermostat
-#target T is 300 K
-fix		1 all nvt temp 300.0 300.0 200.0
-
-#create initial velocities
-velocity	all create 300 432567 dist uniform
-#remove center of mass linear momentum
-velocity	all zero linear
-
-#remove center of mass linear momentum every 1000 time steps in each cartesian direction
-fix             remove all momentum 1000 linear 1 1 1
-
-#timestep of 2 fs
-timestep	2.0
-
-#print out thermodynamic info every 100 ts
-thermo		100
-
-#run 10000 ts
-run		10000
-
-#write out dump file every 10 ts for 100000 ts
-dump            2 all custom 10 spce.dump id type x y z fx fy fz
-run		100000
-
-undump          2
diff --git a/examples/PACKAGES/pair_threebody_table/spce_2.in b/examples/PACKAGES/pair_threebody_table/spce_2.in
deleted file mode 100644
index e05df5d719..0000000000
--- a/examples/PACKAGES/pair_threebody_table/spce_2.in
+++ /dev/null
@@ -1,43 +0,0 @@
-log none
-
-units		real	
-atom_style	atomic
-
-read_data	spce_2.data
-
-#hybrid pair style consisting of
-#pair_style table to read in CG pair potential
-#pair_style threebody/table for tabulated threebody interactions
-pair_style      hybrid/overlay table linear 1200 threebody/table
-
-#pair coefficients
-pair_coeff      * * table table_CG_CG.txt VOTCA
-pair_coeff      * * threebody/table spce_2.3b type1 type2
-
-#nvt run with nose-hoover thermostat
-#time coupling of 100 ts for thermostat
-#target T is 300 K
-fix		1 all nvt temp 300.0 300.0 200.0
-
-#create initial velocities
-velocity	all create 300 432567 dist uniform
-#remove center of mass linear momentum
-velocity	all zero linear
-
-#remove center of mass linear momentum every 1000 time steps in each cartesian direction
-fix             remove all momentum 1000 linear 1 1 1
-
-#timestep of 2 fs
-timestep	2.0
-
-#print out thermodynamic info every 100 ts
-thermo		100
-
-#run 10000 ts
-run		10000
-
-#write out dump file every 10 ts for 100000 ts
-dump            2 all custom 10 spce_2.dump id type x y z fx fy fz
-run		100000
-
-undump          2

From edea4fa9a2fbdf660fc5df54133938c5a7c10aa9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 14:23:30 -0400
Subject: [PATCH 273/585] fix memory allocation/communication issues. avoid
 memory leaks.

---
 src/MANYBODY/pair_threebody_table.cpp | 68 ++++++++++++---------------
 1 file changed, 31 insertions(+), 37 deletions(-)

diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp
index 201e2a77a2..1ce68dbf69 100644
--- a/src/MANYBODY/pair_threebody_table.cpp
+++ b/src/MANYBODY/pair_threebody_table.cpp
@@ -31,8 +31,6 @@
 
 #include <cmath>
 #include <cstring>
-//
-#include <iostream>
 
 using namespace LAMMPS_NS;
 using MathConst::MY_PI;
@@ -205,12 +203,12 @@ void PairThreebodyTable::compute(int eflag, int vflag)
 void PairThreebodyTable::allocate()
 {
   allocated = 1;
-  int n = atom->ntypes;
+  int np1 = atom->ntypes + 1;
 
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(setflag,np1,np1,"pair:setflag");
+  memory->create(cutsq,np1,np1,"pair:cutsq");
   memory->create(neighshort,maxshort,"pair:neighshort");
-  map = new int[n+1];
+  map = new int[np1];
 }
 
 /* ----------------------------------------------------------------------
@@ -234,6 +232,11 @@ void PairThreebodyTable::coeff(int narg, char **arg)
 
   // read potential file and initialize potential parameters
 
+  if (params) {
+    for (int m = 0; m < nparams; m++) free_param(&params[m]); // free_param will call free_table
+    memory->sfree(params);
+    params = nullptr;
+  }
   read_file(arg[2]);
   setup_params();
 }
@@ -269,7 +272,6 @@ double PairThreebodyTable::init_one(int i, int j)
 
 void PairThreebodyTable::read_file(char *file)
 {
-  memory->sfree(params);
   params = nullptr;
   nparams = maxparam = 0;
 
@@ -325,21 +327,17 @@ void PairThreebodyTable::read_file(char *file)
         params[nparams].cut = values.next_double();
 
         // read parameters of angle table
-        std::string tablename_string = values.next_string();
-        params[nparams].tablenamelength = tablename_string.length()+1;
-        memory->create(params[nparams].tablename, params[nparams].tablenamelength, "params.tablename");
-        for (int x = 0; x < params[nparams].tablenamelength; ++x) {
-          params[nparams].tablename[x] = tablename_string[x];
-        }
-        std::string keyword_string = values.next_string();
-        params[nparams].keywordlength = keyword_string.length()+1;
-        memory->create(params[nparams].keyword, params[nparams].keywordlength, "params.keyword");
-        for (int x = 0; x < params[nparams].keywordlength; ++x) {
-          params[nparams].keyword[x] = keyword_string[x];
-        }
-        auto tablestyle = values.next_string();
-        if (tablestyle != "linear")
-          error->all(FLERR,"Unknown table style {} in threebody table", tablestyle);
+        std::string name = values.next_string();
+        params[nparams].tablenamelength = name.length()+1;
+        params[nparams].tablename = utils::strdup(name);
+
+        name = values.next_string();
+        params[nparams].keywordlength = name.length()+1;
+        params[nparams].keyword = utils::strdup(name);
+
+        name = values.next_string();
+        if (name != "linear")
+          error->all(FLERR,"Unknown table style {} in threebody table", name);
         params[nparams].tablength = values.next_int();
 
       } catch (TokenizerException &e) {
@@ -356,29 +354,25 @@ void PairThreebodyTable::read_file(char *file)
   MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
   MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
 
-  if (comm->me != 0) {
-    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
-  }
-
+  if (comm->me != 0) params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
   MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
 
   // for each set of parameters, broadcast table name and keyword and read threebody table
   for (int m = 0; m < nparams; ++m){
     if (comm->me != 0) {
-      memory->create(params[m].tablename, params[m].tablenamelength, "params.tablename");
+      params[m].tablename = new char[params[m].tablenamelength];
+      params[m].keyword = new char[params[m].keywordlength];
     }
-    MPI_Bcast(&params[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world);
-    if (comm->me != 0) {
-      memory->create(params[m].keyword, params[m].keywordlength, "params.keyword");
-    }
-    MPI_Bcast(&params[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world);
+    
+    MPI_Bcast(params[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world);
+    MPI_Bcast(params[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world);
 
     // initialize threebodytable
     memory->create(params[m].mltable,1,"param:threebodytable");
     null_table(params[m].mltable);
 
     //call read_table to read corresponding tabulated threebody file (only called by process 0)
-    if (comm->me == 0){
+    if (comm->me == 0) {
       read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric);
     }
 
@@ -570,7 +564,7 @@ void PairThreebodyTable::param_extract(Table *tb, char *line)
       } else if (word == "rmax") {
         tb->rmax = values.next_double();
       } else {
-        error->one(FLERR, "Invalid keyword in angle table parameters");
+        error->one(FLERR, "Invalid keyword {} in angle table parameters", word);
       }
     }
   } catch (TokenizerException &e) {
@@ -659,11 +653,11 @@ void PairThreebodyTable::bcast_table(Table *tb, bool symmetric)
 
 void PairThreebodyTable::free_param(Param *pm)
 {
-  // call free_table to destroy associated threebodytable
+  // call free_table to destroy associated threebodytables
   free_table(pm->mltable);
   // then destroy associated threebodytable
-  memory->sfree(pm->tablename);
-  memory->sfree(pm->keyword);
+  delete[] pm->tablename;
+  delete[] pm->keyword;
   memory->sfree(pm->mltable);
 }
 

From b9b0d7207c495add938df885d5b22028939612cb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 14:24:23 -0400
Subject: [PATCH 274/585] apply clang-format

---
 src/MANYBODY/pair_threebody_table.cpp | 385 ++++++++++++--------------
 1 file changed, 183 insertions(+), 202 deletions(-)

diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp
index 1ce68dbf69..14f3c261d9 100644
--- a/src/MANYBODY/pair_threebody_table.cpp
+++ b/src/MANYBODY/pair_threebody_table.cpp
@@ -26,8 +26,8 @@
 #include "memory.h"
 #include "neigh_list.h"
 #include "neighbor.h"
-#include "table_file_reader.h"
 #include "potential_file_reader.h"
+#include "table_file_reader.h"
 
 #include <cmath>
 #include <cstring>
@@ -39,7 +39,8 @@ using MathConst::MY_PI;
 
 /* ---------------------------------------------------------------------- */
 
-PairThreebodyTable::PairThreebodyTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr)
+PairThreebodyTable::PairThreebodyTable(LAMMPS *lmp) :
+    Pair(lmp), params(nullptr), neighshort(nullptr)
 {
   single_enable = 0;
   restartinfo = 0;
@@ -58,7 +59,7 @@ PairThreebodyTable::~PairThreebodyTable()
 {
   if (copymode) return;
 
-  for (int m = 0; m < nparams; m++) free_param(&params[m]); // free_param will call free_table
+  for (int m = 0; m < nparams; m++) free_param(&params[m]);    // free_param will call free_table
   memory->sfree(params);
   memory->destroy(elem3param);
 
@@ -73,16 +74,16 @@ PairThreebodyTable::~PairThreebodyTable()
 
 void PairThreebodyTable::compute(int eflag, int vflag)
 {
-  int i,j,k,ii,jj,kk,inum,jnum,jnumm1;
-  int itype,jtype,ktype,ijparam,ijkparam;
-  tagint itag,jtag;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl;
-  double rsq,rsq1,rsq2;
-  double delr1[3],delr2[3],fi[3],fj[3],fk[3];
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i, j, k, ii, jj, kk, inum, jnum, jnumm1;
+  int itype, jtype, ktype, ijparam, ijkparam;
+  tagint itag, jtag;
+  double xtmp, ytmp, ztmp, delx, dely, delz, evdwl;
+  double rsq, rsq1, rsq2;
+  double delr1[3], delr2[3], fi[3], fj[3], fk[3];
+  int *ilist, *jlist, *numneigh, **firstneigh;
 
   evdwl = 0.0;
-  ev_init(eflag,vflag);
+  ev_init(eflag, vflag);
 
   double **x = atom->x;
   double **f = atom->f;
@@ -94,7 +95,7 @@ void PairThreebodyTable::compute(int eflag, int vflag)
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  double fxtmp,fytmp,fztmp;
+  double fxtmp, fytmp, fztmp;
 
   // loop over full neighbor list of my atoms
 
@@ -120,7 +121,7 @@ void PairThreebodyTable::compute(int eflag, int vflag)
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];
       delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
+      rsq = delx * delx + dely * dely + delz * delz;
 
       jtype = map[type[j]];
       ijparam = elem3param[itype][jtype][jtype];
@@ -129,16 +130,16 @@ void PairThreebodyTable::compute(int eflag, int vflag)
       } else {
         neighshort[numshort++] = j;
         if (numshort >= maxshort) {
-          maxshort += maxshort/2;
-          memory->grow(neighshort,maxshort,"pair:neighshort");
+          maxshort += maxshort / 2;
+          memory->grow(neighshort, maxshort, "pair:neighshort");
         }
       }
 
       jtag = tag[j];
       if (itag > jtag) {
-        if ((itag+jtag) % 2 == 0) continue;
+        if ((itag + jtag) % 2 == 0) continue;
       } else if (itag < jtag) {
-        if ((itag+jtag) % 2 == 1) continue;
+        if ((itag + jtag) % 2 == 1) continue;
       } else {
         if (x[j][2] < ztmp) continue;
         if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
@@ -157,12 +158,12 @@ void PairThreebodyTable::compute(int eflag, int vflag)
       delr1[0] = x[j][0] - xtmp;
       delr1[1] = x[j][1] - ytmp;
       delr1[2] = x[j][2] - ztmp;
-      rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+      rsq1 = delr1[0] * delr1[0] + delr1[1] * delr1[1] + delr1[2] * delr1[2];
 
-      double fjxtmp,fjytmp,fjztmp;
+      double fjxtmp, fjytmp, fjztmp;
       fjxtmp = fjytmp = fjztmp = 0.0;
 
-      for (kk = jj+1; kk < numshort; kk++) {
+      for (kk = jj + 1; kk < numshort; kk++) {
         k = neighshort[kk];
         ktype = map[type[k]];
         ijkparam = elem3param[itype][jtype][ktype];
@@ -170,9 +171,9 @@ void PairThreebodyTable::compute(int eflag, int vflag)
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
         delr2[2] = x[k][2] - ztmp;
-        rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+        rsq2 = delr2[0] * delr2[0] + delr2[1] * delr2[1] + delr2[2] * delr2[2];
 
-        threebody(&params[ijkparam],rsq1,rsq2,delr1,delr2,fi,fj,fk,eflag,evdwl);
+        threebody(&params[ijkparam], rsq1, rsq2, delr1, delr2, fi, fj, fk, eflag, evdwl);
 
         fxtmp += fi[0];
         fytmp += fi[1];
@@ -184,7 +185,7 @@ void PairThreebodyTable::compute(int eflag, int vflag)
         f[k][1] += fk[1];
         f[k][2] += fk[2];
 
-        if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
+        if (evflag) ev_tally3(i, j, k, evdwl, 0.0, fj, fk, delr1, delr2);
       }
       f[j][0] += fjxtmp;
       f[j][1] += fjytmp;
@@ -205,9 +206,9 @@ void PairThreebodyTable::allocate()
   allocated = 1;
   int np1 = atom->ntypes + 1;
 
-  memory->create(setflag,np1,np1,"pair:setflag");
-  memory->create(cutsq,np1,np1,"pair:cutsq");
-  memory->create(neighshort,maxshort,"pair:neighshort");
+  memory->create(setflag, np1, np1, "pair:setflag");
+  memory->create(cutsq, np1, np1, "pair:cutsq");
+  memory->create(neighshort, maxshort, "pair:neighshort");
   map = new int[np1];
 }
 
@@ -217,7 +218,7 @@ void PairThreebodyTable::allocate()
 
 void PairThreebodyTable::settings(int narg, char ** /*arg*/)
 {
-  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+  if (narg != 0) error->all(FLERR, "Illegal pair_style command");
 }
 
 /* ----------------------------------------------------------------------
@@ -228,12 +229,12 @@ void PairThreebodyTable::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
 
-  map_element2type(narg-3,arg+3);
+  map_element2type(narg - 3, arg + 3);
 
   // read potential file and initialize potential parameters
 
   if (params) {
-    for (int m = 0; m < nparams; m++) free_param(&params[m]); // free_param will call free_table
+    for (int m = 0; m < nparams; m++) free_param(&params[m]);    // free_param will call free_table
     memory->sfree(params);
     params = nullptr;
   }
@@ -247,10 +248,9 @@ void PairThreebodyTable::coeff(int narg, char **arg)
 
 void PairThreebodyTable::init_style()
 {
-  if (atom->tag_enable == 0)
-    error->all(FLERR,"Pair style threebody/table requires atom IDs");
+  if (atom->tag_enable == 0) error->all(FLERR, "Pair style threebody/table requires atom IDs");
   if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style threebody/table requires newton pair on");
+    error->all(FLERR, "Pair style threebody/table requires newton pair on");
 
   // need a full neighbor list
 
@@ -263,7 +263,7 @@ void PairThreebodyTable::init_style()
 
 double PairThreebodyTable::init_one(int i, int j)
 {
-  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
 
   return cutmax;
 }
@@ -308,13 +308,12 @@ void PairThreebodyTable::read_file(char *file)
 
         if (nparams == maxparam) {
           maxparam += DELTA;
-          params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
-                                              "pair:params");
+          params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
 
           // make certain all addional allocated storage is initialized
           // to avoid false positives when checking with valgrind
 
-          memset(params + nparams, 0, DELTA*sizeof(Param));
+          memset(params + nparams, 0, DELTA * sizeof(Param));
         }
 
         params[nparams].ielement = ielement;
@@ -328,16 +327,15 @@ void PairThreebodyTable::read_file(char *file)
 
         // read parameters of angle table
         std::string name = values.next_string();
-        params[nparams].tablenamelength = name.length()+1;
+        params[nparams].tablenamelength = name.length() + 1;
         params[nparams].tablename = utils::strdup(name);
 
         name = values.next_string();
-        params[nparams].keywordlength = name.length()+1;
+        params[nparams].keywordlength = name.length() + 1;
         params[nparams].keyword = utils::strdup(name);
 
         name = values.next_string();
-        if (name != "linear")
-          error->all(FLERR,"Unknown table style {} in threebody table", name);
+        if (name != "linear") error->all(FLERR, "Unknown table style {} in threebody table", name);
         params[nparams].tablength = values.next_int();
 
       } catch (TokenizerException &e) {
@@ -345,7 +343,7 @@ void PairThreebodyTable::read_file(char *file)
       }
 
       if (params[nparams].cut < 0.0 || params[nparams].tablength < 0.0)
-        error->one(FLERR,"Illegal threebody/table parameters");
+        error->one(FLERR, "Illegal threebody/table parameters");
 
       nparams++;
     }
@@ -354,42 +352,42 @@ void PairThreebodyTable::read_file(char *file)
   MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
   MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
 
-  if (comm->me != 0) params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
-  MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
+  if (comm->me != 0)
+    params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
+  MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world);
 
   // for each set of parameters, broadcast table name and keyword and read threebody table
-  for (int m = 0; m < nparams; ++m){
+  for (int m = 0; m < nparams; ++m) {
     if (comm->me != 0) {
       params[m].tablename = new char[params[m].tablenamelength];
       params[m].keyword = new char[params[m].keywordlength];
     }
-    
+
     MPI_Bcast(params[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world);
     MPI_Bcast(params[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world);
 
     // initialize threebodytable
-    memory->create(params[m].mltable,1,"param:threebodytable");
+    memory->create(params[m].mltable, 1, "param:threebodytable");
     null_table(params[m].mltable);
 
     //call read_table to read corresponding tabulated threebody file (only called by process 0)
     if (comm->me == 0) {
-      read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric);
+      read_table(params[m].mltable, params[m].tablename, params[m].keyword, params[m].symmetric);
     }
 
     // broadcast read in threebodytable to all processes
-    bcast_table(params[m].mltable,params[m].symmetric);
+    bcast_table(params[m].mltable, params[m].symmetric);
 
     // error check on table parameters
-    if (params[m].mltable->ninput <= 1) error->one(FLERR,"Invalid threebody table length");
+    if (params[m].mltable->ninput <= 1) error->one(FLERR, "Invalid threebody table length");
   }
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 void PairThreebodyTable::setup_params()
 {
-  int i,j,k,m,n;
+  int i, j, k, m, n;
   double rtmp;
 
   // set elem3param for all triplet combinations
@@ -397,24 +395,22 @@ void PairThreebodyTable::setup_params()
   // do not allow for ACB in place of ABC
 
   memory->destroy(elem3param);
-  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
+  memory->create(elem3param, nelements, nelements, nelements, "pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
       for (k = 0; k < nelements; k++) {
         n = -1;
         for (m = 0; m < nparams; m++) {
-          if (i == params[m].ielement && j == params[m].jelement &&
-              k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+          if (i == params[m].ielement && j == params[m].jelement && k == params[m].kelement) {
+            if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR, "Potential file is missing an entry");
         elem3param[i][j][k] = n;
       }
 
-
   // compute parameter values derived from inputs
 
   // set cutsq using shortcut to reduce neighbor list for accelerated
@@ -426,7 +422,6 @@ void PairThreebodyTable::setup_params()
     params[m].cutsq = rtmp * rtmp;
   }
 
-
   // set cutmax to max of all params
 
   cutmax = 0.0;
@@ -455,40 +450,39 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s
   param_extract(tb, line);
 
   // if it is a symmetric threebody interaction, less table entries are required
-  if (symmetric == true){
-    memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file");
-    memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file");
-    memory->create(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:thetafile");
-    memory->create(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f11file");
-    memory->create(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f12file");
-    memory->create(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f21file");
-    memory->create(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f22file");
-    memory->create(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f31file");
-    memory->create(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f32file");
-    memory->create(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:efile");
+  if (symmetric == true) {
+    memory->create(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r12file");
+    memory->create(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r13file");
+    memory->create(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:thetafile");
+    memory->create(tb->f11file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f11file");
+    memory->create(tb->f12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f12file");
+    memory->create(tb->f21file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f21file");
+    memory->create(tb->f22file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f22file");
+    memory->create(tb->f31file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f31file");
+    memory->create(tb->f32file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f32file");
+    memory->create(tb->efile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:efile");
   }
   // else, more (full) table entries are required
-  else{
-    memory->create(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r12file");
-    memory->create(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r13file");
-    memory->create(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:thetafile");
-    memory->create(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f11file");
-    memory->create(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f12file");
-    memory->create(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f21file");
-    memory->create(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f22file");
-    memory->create(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f31file");
-    memory->create(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f32file");
-    memory->create(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:efile");
+  else {
+    memory->create(tb->r12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r12file");
+    memory->create(tb->r13file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r13file");
+    memory->create(tb->thetafile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:thetafile");
+    memory->create(tb->f11file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f11file");
+    memory->create(tb->f12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f12file");
+    memory->create(tb->f21file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f21file");
+    memory->create(tb->f22file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f22file");
+    memory->create(tb->f31file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f31file");
+    memory->create(tb->f32file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f32file");
+    memory->create(tb->efile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:efile");
   }
 
-
   // read threebody table values from file
 
   int cerror = 0;
   reader.skip_line();
   // if it is a symmetric threebody interaction, less table entries are required
-  if (symmetric == true){
-    for (int i = 0; i < tb->ninput*tb->ninput*(tb->ninput+1); i++) {
+  if (symmetric == true) {
+    for (int i = 0; i < tb->ninput * tb->ninput * (tb->ninput + 1); i++) {
       line = reader.next_line(11);
       try {
         ValueTokenizer values(line);
@@ -507,9 +501,8 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s
         ++cerror;
       }
     }
-  }
-  else{
-    for (int i = 0; i < 2*tb->ninput*tb->ninput*tb->ninput; i++) {
+  } else {
+    for (int i = 0; i < 2 * tb->ninput * tb->ninput * tb->ninput; i++) {
       line = reader.next_line(11);
       try {
         ValueTokenizer values(line);
@@ -576,7 +569,6 @@ void PairThreebodyTable::param_extract(Table *tb, char *line)
   if (tb->rmax == 0.0) error->one(FLERR, "threebodytable parameters did not set rmax");
 }
 
-
 /* ----------------------------------------------------------------------
    broadcast read-in table info from proc 0 to other procs
    this function communicates these values in Table:
@@ -585,68 +577,69 @@ void PairThreebodyTable::param_extract(Table *tb, char *line)
 
 void PairThreebodyTable::bcast_table(Table *tb, bool symmetric)
 {
-  MPI_Bcast(&tb->ninput,1,MPI_INT,0,world);
+  MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world);
 
   int me;
   MPI_Comm_rank(world, &me);
   if (me > 0) {
     // if it is a symmetric threebody interaction, less table entries are required
-    if (symmetric == true){
-      memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file");
-      memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file");
-      memory->create(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:thetafile");
-      memory->create(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f11file");
-      memory->create(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f12file");
-      memory->create(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f21file");
-      memory->create(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f22file");
-      memory->create(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f31file");
-      memory->create(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f32file");
-      memory->create(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:efile");
+    if (symmetric == true) {
+      memory->create(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r12file");
+      memory->create(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r13file");
+      memory->create(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1),
+                     "mltable:thetafile");
+      memory->create(tb->f11file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f11file");
+      memory->create(tb->f12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f12file");
+      memory->create(tb->f21file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f21file");
+      memory->create(tb->f22file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f22file");
+      memory->create(tb->f31file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f31file");
+      memory->create(tb->f32file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f32file");
+      memory->create(tb->efile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:efile");
     }
     // else, more (full) table entries are required
-    else{
-      memory->create(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r12file");
-      memory->create(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r13file");
-      memory->create(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:thetafile");
-      memory->create(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f11file");
-      memory->create(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f12file");
-      memory->create(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f21file");
-      memory->create(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f22file");
-      memory->create(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f31file");
-      memory->create(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f32file");
-      memory->create(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:efile");
+    else {
+      memory->create(tb->r12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r12file");
+      memory->create(tb->r13file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r13file");
+      memory->create(tb->thetafile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:thetafile");
+      memory->create(tb->f11file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f11file");
+      memory->create(tb->f12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f12file");
+      memory->create(tb->f21file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f21file");
+      memory->create(tb->f22file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f22file");
+      memory->create(tb->f31file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f31file");
+      memory->create(tb->f32file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f32file");
+      memory->create(tb->efile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:efile");
     }
   }
 
   // if it is a symmetric threebody interaction, less table entries are required
-  if (symmetric == true){
-    MPI_Bcast(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world);
+  if (symmetric == true) {
+    MPI_Bcast(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f11file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f12file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f21file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f22file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f31file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f32file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->efile, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
   }
   // else, more (full) table entries are required
-  else{
-    MPI_Bcast(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
-    MPI_Bcast(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world);
+  else {
+    MPI_Bcast(tb->r12file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->r13file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->thetafile, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f11file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f12file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f21file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f22file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f31file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->f32file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world);
+    MPI_Bcast(tb->efile, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world);
   }
 
-  MPI_Bcast(&tb->rmin,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&tb->rmax,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&tb->rmin, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&tb->rmax, 1, MPI_DOUBLE, 0, world);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -692,91 +685,79 @@ void PairThreebodyTable::null_table(Table *tb)
    calculate potential u and force f at angle x
 ------------------------------------------------------------------------- */
 
-void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12,
-                            double &f21, double &f22, double &f31, double &f32, double &u)
+void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11,
+                                   double &f12, double &f21, double &f22, double &f31, double &f32,
+                                   double &u)
 {
-  int i,itable,nr12,nr13,ntheta;
-  double dr,dtheta;
-  dr = (pm->mltable->rmax - pm->mltable->rmin)/(pm->mltable->ninput-1);
-  dtheta = (180.0-0.0)/(pm->mltable->ninput*2);
+  int i, itable, nr12, nr13, ntheta;
+  double dr, dtheta;
+  dr = (pm->mltable->rmax - pm->mltable->rmin) / (pm->mltable->ninput - 1);
+  dtheta = (180.0 - 0.0) / (pm->mltable->ninput * 2);
 
   //lookup scheme
 
   // if it is a symmetric threebody interaction, less table entries are required
-  if (pm->symmetric == true){
-    nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
-    if (r12 == (pm->mltable->rmin - 0.5*dr)){
-      nr12 = 0;
-    }
-    nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
-    if (r13 == (pm->mltable->rmin - 0.5*dr)){
-      nr13 = 0;
-    }
+  if (pm->symmetric == true) {
+    nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
+    if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; }
+    nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
+    if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; }
     nr13 -= nr12;
-    ntheta = (theta-0.00000001)/dtheta;
-    if (theta == 180.0){
-      ntheta = 79;
-    }
+    ntheta = (theta - 0.00000001) / dtheta;
+    if (theta == 180.0) { ntheta = 79; }
     itable = 0;
-    for (i=0; i<nr12; i++){
-      itable += (pm->mltable->ninput-i);
-    }
+    for (i = 0; i < nr12; i++) { itable += (pm->mltable->ninput - i); }
     itable += nr13;
-    itable *= (pm->mltable->ninput*2);
+    itable *= (pm->mltable->ninput * 2);
     itable += ntheta;
   } else {
     // else, more (full) table entries are required
-    nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
-    if (r12 == (pm->mltable->rmin - 0.5*dr)){
-      nr12 = 0;
-    }
-    nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
-    if (r13 == (pm->mltable->rmin - 0.5*dr)){
-      nr13 = 0;
-    }
-    ntheta = (theta-0.00000001)/dtheta;
-    if (theta == 180.0){
-      ntheta = 79;
-    }
-    itable = nr12*(pm->mltable->ninput);
+    nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
+    if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; }
+    nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
+    if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; }
+    ntheta = (theta - 0.00000001) / dtheta;
+    if (theta == 180.0) { ntheta = 79; }
+    itable = nr12 * (pm->mltable->ninput);
     itable += nr13;
-    itable *= (pm->mltable->ninput*2);
+    itable *= (pm->mltable->ninput * 2);
     itable += ntheta;
   }
 
-  f11=pm->mltable->f11file[itable];
-  f12=pm->mltable->f12file[itable];
-  f21=pm->mltable->f21file[itable];
-  f22=pm->mltable->f22file[itable];
-  f31=pm->mltable->f31file[itable];
-  f32=pm->mltable->f32file[itable];
-  u=pm->mltable->efile[itable];
+  f11 = pm->mltable->f11file[itable];
+  f12 = pm->mltable->f12file[itable];
+  f21 = pm->mltable->f21file[itable];
+  f22 = pm->mltable->f22file[itable];
+  f31 = pm->mltable->f31file[itable];
+  f32 = pm->mltable->f32file[itable];
+  u = pm->mltable->efile[itable];
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1, double *delr2,
-                            double *fi, double *fj, double *fk, int eflag, double &eng)
+void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1,
+                                   double *delr2, double *fi, double *fj, double *fk, int eflag,
+                                   double &eng)
 {
-  double r12,r13,theta,rinv,cs;
+  double r12, r13, theta, rinv, cs;
 
-  double f11,f12,f21,f22,f31,f32,u,temp;
+  double f11, f12, f21, f22, f31, f32, u, temp;
   bool swapped;
   double dr;
-  dr = (paramijk->mltable->rmax - paramijk->mltable->rmin)/(paramijk->mltable->ninput-1);
+  dr = (paramijk->mltable->rmax - paramijk->mltable->rmin) / (paramijk->mltable->ninput - 1);
 
   //if swap indices or not
   swapped = false;
 
   r12 = sqrt(rsq1);
   r13 = sqrt(rsq2);
-  rinv = 1.0/(r12*r13);
-  cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv;
+  rinv = 1.0 / (r12 * r13);
+  cs = (delr1[0] * delr2[0] + delr1[1] * delr2[1] + delr1[2] * delr2[2]) * rinv;
   //compute angle between r12 and r13 in degrees
-  theta = acos(cs)*180.0/MY_PI;
+  theta = acos(cs) * 180.0 / MY_PI;
 
   //if r12 > r13 swap them, as in lookup table always r13 > r12 do to symmetry reasons
-  if (r12 > r13){
+  if (r12 > r13) {
     temp = r12;
     r12 = r13;
     r13 = temp;
@@ -787,17 +768,17 @@ void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, do
 
   //only do lookup and add three-body interactions if r12 and r13 are both between rmin and rmax
 
-  if ((r12 >= (paramijk->mltable->rmin - 0.5*dr)) &&
-      (r13 <= (paramijk->mltable->rmax + 0.5*dr)) &&
-      (r13 >= (paramijk->mltable->rmin - 0.5*dr)) &&
-      (r13 <= (paramijk->mltable->rmax + 0.5*dr)) ){
+  if ((r12 >= (paramijk->mltable->rmin - 0.5 * dr)) &&
+      (r13 <= (paramijk->mltable->rmax + 0.5 * dr)) &&
+      (r13 >= (paramijk->mltable->rmin - 0.5 * dr)) &&
+      (r13 <= (paramijk->mltable->rmax + 0.5 * dr))) {
     uf_lookup(paramijk, r12, r13, theta, f11, f12, f21, f22, f31, f32, u);
-  } else{
+  } else {
     f11 = f12 = f21 = f22 = f31 = f32 = u = 0.0;
   }
 
   // if the indices have been swapped, swap them back
-  if (swapped == true){
+  if (swapped == true) {
     temp = r12;
     r12 = r13;
     r13 = temp;
@@ -812,17 +793,17 @@ void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, do
     f32 = -temp;
   }
 
-  fi[0] = delr1[0]*f11+delr2[0]*f12;
-  fi[1] = delr1[1]*f11+delr2[1]*f12;
-  fi[2] = delr1[2]*f11+delr2[2]*f12;
+  fi[0] = delr1[0] * f11 + delr2[0] * f12;
+  fi[1] = delr1[1] * f11 + delr2[1] * f12;
+  fi[2] = delr1[2] * f11 + delr2[2] * f12;
 
-  fj[0] = delr1[0]*f21+(delr2[0]-delr1[0])*f22;
-  fj[1] = delr1[1]*f21+(delr2[1]-delr1[1])*f22;
-  fj[2] = delr1[2]*f21+(delr2[2]-delr1[2])*f22;
+  fj[0] = delr1[0] * f21 + (delr2[0] - delr1[0]) * f22;
+  fj[1] = delr1[1] * f21 + (delr2[1] - delr1[1]) * f22;
+  fj[2] = delr1[2] * f21 + (delr2[2] - delr1[2]) * f22;
 
-  fk[0] = delr2[0]*f31+(delr2[0]-delr1[0])*f32;
-  fk[1] = delr2[1]*f31+(delr2[1]-delr1[1])*f32;
-  fk[2] = delr2[2]*f31+(delr2[2]-delr1[2])*f32;
+  fk[0] = delr2[0] * f31 + (delr2[0] - delr1[0]) * f32;
+  fk[1] = delr2[1] * f31 + (delr2[1] - delr1[1]) * f32;
+  fk[2] = delr2[2] * f31 + (delr2[2] - delr1[2]) * f32;
 
   if (eflag) eng = u;
 }

From 8a055fdcfa3121b4fbba915b4563e66811997ea9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 15:04:07 -0400
Subject: [PATCH 275/585] merge with third manybody table example and provide
 updated log files

---
 examples/PACKAGES/manybody_table/README       |  101 +-
 examples/PACKAGES/manybody_table/in.spce_sw   |   20 +
 .../manybody_table/log.1Jun22.spce.g++.1      |   16 +-
 .../manybody_table/log.1Jun22.spce.g++.4      |   18 +-
 .../manybody_table/log.1Jun22.spce2.g++.1     |   18 +-
 .../manybody_table/log.1Jun22.spce2.g++.4     |   20 +-
 .../manybody_table/log.1Jun22.spce_sw.g++.1   |   87 ++
 .../manybody_table/log.1Jun22.spce_sw.g++.4   |   87 ++
 .../spce.sw                                   |    0
 .../table_CG_CG_CG.txt                        |    0
 examples/PACKAGES/pair_sw_angle_table/README  |   40 -
 examples/PACKAGES/pair_sw_angle_table/run.sh  |    5 -
 .../PACKAGES/pair_sw_angle_table/spce.data    | 1015 --------------
 examples/PACKAGES/pair_sw_angle_table/spce.in |   45 -
 .../pair_sw_angle_table/table_CG_CG.txt       | 1203 -----------------
 15 files changed, 276 insertions(+), 2399 deletions(-)
 create mode 100644 examples/PACKAGES/manybody_table/in.spce_sw
 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1
 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4
 rename examples/PACKAGES/{pair_sw_angle_table => manybody_table}/spce.sw (100%)
 rename examples/PACKAGES/{pair_sw_angle_table => manybody_table}/table_CG_CG_CG.txt (100%)
 delete mode 100644 examples/PACKAGES/pair_sw_angle_table/README
 delete mode 100755 examples/PACKAGES/pair_sw_angle_table/run.sh
 delete mode 100644 examples/PACKAGES/pair_sw_angle_table/spce.data
 delete mode 100644 examples/PACKAGES/pair_sw_angle_table/spce.in
 delete mode 100644 examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt

diff --git a/examples/PACKAGES/manybody_table/README b/examples/PACKAGES/manybody_table/README
index 3897f80a81..385695e0e0 100644
--- a/examples/PACKAGES/manybody_table/README
+++ b/examples/PACKAGES/manybody_table/README
@@ -1,65 +1,56 @@
-Example for pair style threebody/table
+Three examples inputs for pair styles threebody/table (in.spce and
+in.spce2) and sw/angle/table (in.spce_sw).  All inputs are for the
+simulation of coarse-grained SPC/E water.
 
+A water molecule is represented by one coarse-grained (CG) bead.
 
-This example contains all required input files for the simulation of CG SPC/E water with
-the user pair style threebody/table, as well as a run.sh script.
-
-To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_threebody_table.h and pair_threebody_table.cpp.
-
-Running the simulations, you will reproduce results of the following publication:
-
-C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids, J. Chem. Theor. Comp., 16(5):3194–3204, 2020, https://doi.org/10.1021/acs.jctc.9b01256
-
-Here, a water molecule is represented by one coarse-grained (CG) bead. The example contains
-two parts.
-The three-body (force) tables for both parts (1-1-1.table and 1-1-2.table) have been parametrized with the kernel-based machine learning (ML) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca).
-For a general description of the table format have a look at the documentation of this pair style.
-For a example on the parametrization, have a look at https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and
+For the two threebody/table examples the three-body (force) tables are
+in the files 1-1-1.table and 1-1-2.table. These have been parametrized
+with the kernel-based machine learning (ML) with the VOTCA package
+(https://gitlab.mpcdf.mpg.de/votca/votca).  For a example on the
+parametrization, have a look at
+https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide
+and
 https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml.
-In both cases, the parametrization is done according to a sample system, using the three-body forces of a Stillinger-Weber potential with tabulated angular forces (sw/angle/table). These then are learned with the covariant meshing technique with the settings files used in https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning.
 
-For the first part of example, the folder contains the contains the LAMMPS data file (spce.data) with the starting configuration of 1000 CG water molecules, an input file (spce.in) and a threebody file (spce.3b).
+In both cases, the parametrization is done according to a sample system,
+using the three-body forces of a Stillinger-Weber potential with
+tabulated angular forces (sw/angle/table) (see in.spce_sw). These then
+are learned with the covariant meshing technique with the settings files
+used in
+https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning.
 
-The lammps input file contains the lines specifying the pair style and coefficients:
+The first example, in.spce uses the LAMMPS data file (data.spce) with
+the starting configuration of 1000 CG water molecules, and a threebody
+file (spce.3b) which loads the 1-1-1.table file.
 
-- pair_style   hybrid/overlay table linear 1200 threebody/table - use a combination of pair style table with 1200 linear table entries and the pair style threebody/table
-- pair_coeff   1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table
-- pair_coeff   * * threebody/table spce.3b type - set the name of threebody file and bead type for the pair style threebody/table
+A hybrid/overlay pair style is used to sum a tabulated pairwise
+interaction (table_CG_CG.txt) with the tabulated threebody interactions.
+The tabulated pair interaction is the effectively the same as in the
+what is used by the in.spce_sw input using sw/angle/table pair style.
 
-A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style threebody/table is only used to calculate the three-body forces.
-The tabulated pair interaction is the same as in the example of the sw/angle/table pair style: examples/PACKAGES/pair_sw_angle_table
+IMPORTANT NOTE: The threebody tables are parameterized without storing
+energies (the last column of the threebody table files is zero).  This
+is due to a current limitation of the paramerization procedure.
 
-To run the simulation, one needs an additional threebody file (spce.3b).
-It has the following structure:
+This in.spce2 example uses the data.spce2 file and the threebody input
+spce2.3b.  This is essentially the same simulation as in in.spce only
+the atom type of the first 100 CG water molecules has been changed from
+1 to 2.  This is done to demonstrate how to run a simulation with
+different atom types.
 
-- type - relates to keyword type in LAMMPS input file
-- type - relates to keyword type in LAMMPS input file
-- type - relates to keyword type in LAMMPS input file
-- 3.7 - cutoff in Ang
-- 1-1-1.table - name of 3-body force table
-- ENTRY1 - keyword in 3-body force table for this interaction
-- linear - interpolation is linear
-- 12 - number of grid points in radial direction (automatically sets grid size, in this case to 1872)
+For this (artificial) two-element simulation, the threebody file now
+contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2
+type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2
+type2 type1, type2 type2 type2.  Each entry has the same structure as
+above. However, entries where the second and the third element are
+different require a different force table (1-1-2.table) instead of
+(1-1-1.table).  1-1-2.table contains exactly the force constants as
+1-1-1.table.  However it has to have the asymmetric structure where both
+interparticle distances (r_ij and r_ik) are varied from rmin to rmax and
+therefore contains "M = 2 * N * N * N" (2 * 12 * 12 * 12 = 3456)
+entries.
 
-As there is only one atom type (1), the force table is symmetric and contains "M = N * N * (N+1)" (12 * 12 * 13 = 1872) entries.
-
-The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps.
-You can calculate the pair distribution and compare it to the ones in the publication.
-
-For the second part of the example, have a look at the LAMMPS data file (spce_2.data), the input file (spce_2.in) and the threebody file (spce_2.3b).
-Running the second part, you will in fact perform the same MD simulation as in the first part of the example. However, the atom type of the first 100 CG water molecules has been changed from 1 to 2.
-This is done to demonstrate how to run a simulation with different atom types.
-
-Again, lammps input file (spce_2.in) contains the lines specifying the pair style and coefficients:
-
-- pair_style  hybrid/overlay table linear 1200 threebody/table - use a combination of pair style table with 1200 linear table entries and the pair style threebody/table
-- pair_coeff  1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table
-- pair_coeff  * * threebody/table spce_2.3b type1 type2 - set the name of threebody file and bead type for the pair style threebody/table
-
-Now, the atom type 1 is mapped to the element type1 and the atom type 2 is mapped to the element type2 in the threebody file (spce_2.3b).
-For this (artificial) two-element simulation, the threebody file now contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2 type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2 type2 type1, type2 type2 type2.
-Each entry has the same structure as above. However, entries where the second and the third element are different require a different force table (1-1-2.table) instead of (1-1-1.table).
-1-1-2.table contains exactly the force constants as 1-1-1.table.
-However it has to have the asymmetric structure where both interparticle distances (r_ij and r_ik) are varied from rmin to rmax and therefore contains "M = 2 * N * N * N" (2 * 12 * 12 * 12 = 3456) entries.
-
-Now run the simulation. The theromodynamic output, as well as, the pair correlation function should be exactly the same as for the first part of the example.
+The third example, in.spce_sw, contains the analytical twobody interactions
+and replaces the threebody term of the Stillinger-Weber potential with an
+angle/table style potential  which is stored in the table_CG_CG_CG.txt file.
diff --git a/examples/PACKAGES/manybody_table/in.spce_sw b/examples/PACKAGES/manybody_table/in.spce_sw
new file mode 100644
index 0000000000..bb0a097743
--- /dev/null
+++ b/examples/PACKAGES/manybody_table/in.spce_sw
@@ -0,0 +1,20 @@
+units           real
+atom_style      atomic
+
+read_data       data.spce
+
+pair_style      hybrid/overlay table linear 1200 sw/angle/table
+
+pair_coeff      1 1 table table_CG_CG.txt VOTCA
+pair_coeff      * * sw/angle/table spce.sw type
+
+fix             1 all nvt temp 300.0 300.0 200.0
+
+velocity        all create 300 432567 dist uniform mom yes
+
+timestep        2.0
+
+thermo          100
+#dump            2 all custom 10 spce_sw.dump id type x y z fx fy fz
+
+run             1000
diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1
index 3489ad5d7a..ec20bd3ced 100644
--- a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1
+++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1
@@ -57,20 +57,20 @@ Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes
        800   313.16537     -5466.4124      0             -4533.8594      489.99301    
        900   303.42954     -5506.3208      0             -4602.7595      360.05608    
       1000   299.50926     -5446.8981      0             -4555.0107      993.95615    
-Loop time of 5.12079 on 1 procs for 1000 steps with 1000 atoms
+Loop time of 5.15787 on 1 procs for 1000 steps with 1000 atoms
 
-Performance: 33.745 ns/day, 0.711 hours/ns, 195.282 timesteps/s
+Performance: 33.502 ns/day, 0.716 hours/ns, 193.879 timesteps/s
 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 4.8109     | 4.8109     | 4.8109     |   0.0 | 93.95
-Neigh   | 0.27061    | 0.27061    | 0.27061    |   0.0 |  5.28
-Comm    | 0.020092   | 0.020092   | 0.020092   |   0.0 |  0.39
-Output  | 0.00020325 | 0.00020325 | 0.00020325 |   0.0 |  0.00
-Modify  | 0.011643   | 0.011643   | 0.011643   |   0.0 |  0.23
-Other   |            | 0.007324   |            |       |  0.14
+Pair    | 4.8428     | 4.8428     | 4.8428     |   0.0 | 93.89
+Neigh   | 0.27527    | 0.27527    | 0.27527    |   0.0 |  5.34
+Comm    | 0.020461   | 0.020461   | 0.020461   |   0.0 |  0.40
+Output  | 0.00020949 | 0.00020949 | 0.00020949 |   0.0 |  0.00
+Modify  | 0.01198    | 0.01198    | 0.01198    |   0.0 |  0.23
+Other   |            | 0.007163   |            |       |  0.14
 
 Nlocal:           1000 ave        1000 max        1000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4
index e5985ae51e..48b37d55fe 100644
--- a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4
+++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4
@@ -57,20 +57,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes
        800   314.09436     -5467.6073      0             -4532.2879      522.73489    
        900   300.85843     -5503.7551      0             -4607.85        491.78041    
       1000   302.84638     -5468.3331      0             -4566.5083      338.05123    
-Loop time of 1.45119 on 4 procs for 1000 steps with 1000 atoms
+Loop time of 1.60997 on 4 procs for 1000 steps with 1000 atoms
 
-Performance: 119.075 ns/day, 0.202 hours/ns, 689.091 timesteps/s
-98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 107.331 ns/day, 0.224 hours/ns, 621.131 timesteps/s
+94.2% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.2376     | 1.256      | 1.2833     |   1.5 | 86.55
-Neigh   | 0.06865    | 0.06984    | 0.071283   |   0.4 |  4.81
-Comm    | 0.084664   | 0.1133     | 0.13329    |   5.4 |  7.81
-Output  | 0.0001668  | 0.00034177 | 0.00086454 |   0.0 |  0.02
-Modify  | 0.0069024  | 0.0071705  | 0.0074503  |   0.3 |  0.49
-Other   |            | 0.004489   |            |       |  0.31
+Pair    | 1.28       | 1.2942     | 1.3018     |   0.8 | 80.38
+Neigh   | 0.069763   | 0.070222   | 0.070788   |   0.2 |  4.36
+Comm    | 0.19379    | 0.20979    | 0.23226    |   3.6 | 13.03
+Output  | 0.0001711  | 0.00046947 | 0.0013621  |   0.0 |  0.03
+Modify  | 0.021613   | 0.030016   | 0.038718   |   4.8 |  1.86
+Other   |            | 0.005309   |            |       |  0.33
 
 Nlocal:            250 ave         257 max         240 min
 Histogram: 1 0 0 0 0 1 0 0 1 1
diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1
index 12503118e0..d6432a1c07 100644
--- a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1
+++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1
@@ -57,20 +57,20 @@ Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes
        800   313.16537     -5466.4124      0             -4533.8594      489.99301    
        900   303.42954     -5506.3208      0             -4602.7595      360.05608    
       1000   299.50926     -5446.8981      0             -4555.0107      993.95615    
-Loop time of 5.16704 on 1 procs for 1000 steps with 1000 atoms
+Loop time of 5.16365 on 1 procs for 1000 steps with 1000 atoms
 
-Performance: 33.443 ns/day, 0.718 hours/ns, 193.534 timesteps/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 33.465 ns/day, 0.717 hours/ns, 193.661 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 4.8574     | 4.8574     | 4.8574     |   0.0 | 94.01
-Neigh   | 0.27015    | 0.27015    | 0.27015    |   0.0 |  5.23
-Comm    | 0.020112   | 0.020112   | 0.020112   |   0.0 |  0.39
-Output  | 0.0002118  | 0.0002118  | 0.0002118  |   0.0 |  0.00
-Modify  | 0.011792   | 0.011792   | 0.011792   |   0.0 |  0.23
-Other   |            | 0.007409   |            |       |  0.14
+Pair    | 4.8443     | 4.8443     | 4.8443     |   0.0 | 93.81
+Neigh   | 0.27931    | 0.27931    | 0.27931    |   0.0 |  5.41
+Comm    | 0.020302   | 0.020302   | 0.020302   |   0.0 |  0.39
+Output  | 0.00022712 | 0.00022712 | 0.00022712 |   0.0 |  0.00
+Modify  | 0.011944   | 0.011944   | 0.011944   |   0.0 |  0.23
+Other   |            | 0.007616   |            |       |  0.15
 
 Nlocal:           1000 ave        1000 max        1000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4
index 23f3348c34..70fb163b67 100644
--- a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4
+++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4
@@ -10,7 +10,7 @@ Reading data file ...
   1 by 2 by 2 MPI processor grid
   reading atoms ...
   1000 atoms
-  read_data CPU = 0.002 seconds
+  read_data CPU = 0.004 seconds
 
 pair_style      hybrid/overlay table linear 1200 threebody/table
 
@@ -57,20 +57,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes
        800   314.09436     -5467.6073      0             -4532.2879      522.73489    
        900   300.85843     -5503.7551      0             -4607.85        491.78041    
       1000   302.84638     -5468.3331      0             -4566.5083      338.05123    
-Loop time of 1.4686 on 4 procs for 1000 steps with 1000 atoms
+Loop time of 1.54853 on 4 procs for 1000 steps with 1000 atoms
 
-Performance: 117.663 ns/day, 0.204 hours/ns, 680.919 timesteps/s
-98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 111.590 ns/day, 0.215 hours/ns, 645.773 timesteps/s
+96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.2491     | 1.2757     | 1.3162     |   2.3 | 86.87
-Neigh   | 0.06817    | 0.069468   | 0.071025   |   0.5 |  4.73
-Comm    | 0.069929   | 0.11236    | 0.14069    |   8.1 |  7.65
-Output  | 0.00016417 | 0.00050711 | 0.0015318  |   0.0 |  0.03
-Modify  | 0.0057514  | 0.0061681  | 0.0066503  |   0.5 |  0.42
-Other   |            | 0.004366   |            |       |  0.30
+Pair    | 1.2599     | 1.2908     | 1.3259     |   2.1 | 83.36
+Neigh   | 0.069097   | 0.071294   | 0.075502   |   0.9 |  4.60
+Comm    | 0.12731    | 0.15884    | 0.19196    |   5.7 | 10.26
+Output  | 0.00017674 | 0.0026016  | 0.0098653  |   8.2 |  0.17
+Modify  | 0.0093453  | 0.011999   | 0.014575   |   2.3 |  0.77
+Other   |            | 0.01295    |            |       |  0.84
 
 Nlocal:            250 ave         257 max         240 min
 Histogram: 1 0 0 0 0 1 0 0 1 1
diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1
new file mode 100644
index 0000000000..e64d577fae
--- /dev/null
+++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1
@@ -0,0 +1,87 @@
+LAMMPS (4 May 2022)
+  using 1 OpenMP thread(s) per MPI task
+units           real
+atom_style      atomic
+
+read_data       data.spce
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1000 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      hybrid/overlay table linear 1200 sw/angle/table
+
+pair_coeff      1 1 table table_CG_CG.txt VOTCA
+pair_coeff      * * sw/angle/table spce.sw type
+
+fix             1 all nvt temp 300.0 300.0 200.0
+
+velocity        all create 300 432567 dist uniform mom yes
+
+timestep        2.0
+
+thermo          100
+#dump            2 all custom 10 spce_sw.dump id type x y z fx fy fz
+
+run             1000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair sw/angle/table, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   300           -4572.9581      0             -3679.6093     -402.23914    
+       100   286.5642      -4508.6912      0             -3655.352      -610.63256    
+       200   291.59063     -4465.6368      0             -3597.3297     -218.54913    
+       300   298.40301     -4460.64        0             -3572.0468      302.96636    
+       400   305.99618     -4460.1128      0             -3548.9084     -68.022415    
+       500   301.94233     -4440.337       0             -3541.2043      179.36975    
+       600   308.95709     -4485.8412      0             -3565.8197     -95.917517    
+       700   291.69015     -4489.4465      0             -3620.843      -56.044939    
+       800   294.95653     -4496.904       0             -3618.5738      563.3456     
+       900   295.50533     -4478.1134      0             -3598.149       89.234288    
+      1000   308.63559     -4471.1612      0             -3552.0971      906.33706    
+Loop time of 5.39753 on 1 procs for 1000 steps with 1000 atoms
+
+Performance: 32.015 ns/day, 0.750 hours/ns, 185.270 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.0954     | 5.0954     | 5.0954     |   0.0 | 94.40
+Neigh   | 0.26201    | 0.26201    | 0.26201    |   0.0 |  4.85
+Comm    | 0.020497   | 0.020497   | 0.020497   |   0.0 |  0.38
+Output  | 0.00021869 | 0.00021869 | 0.00021869 |   0.0 |  0.00
+Modify  | 0.011849   | 0.011849   | 0.011849   |   0.0 |  0.22
+Other   |            | 0.007577   |            |       |  0.14
+
+Nlocal:           1000 ave        1000 max        1000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           5862 ave        5862 max        5862 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         191262 ave      191262 max      191262 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:       382524 ave      382524 max      382524 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 382524
+Ave neighs/atom = 382.524
+Neighbor list builds = 26
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4
new file mode 100644
index 0000000000..b439b82286
--- /dev/null
+++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4
@@ -0,0 +1,87 @@
+LAMMPS (4 May 2022)
+  using 1 OpenMP thread(s) per MPI task
+units           real
+atom_style      atomic
+
+read_data       data.spce
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  1000 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      hybrid/overlay table linear 1200 sw/angle/table
+
+pair_coeff      1 1 table table_CG_CG.txt VOTCA
+pair_coeff      * * sw/angle/table spce.sw type
+
+fix             1 all nvt temp 300.0 300.0 200.0
+
+velocity        all create 300 432567 dist uniform mom yes
+
+timestep        2.0
+
+thermo          100
+#dump            2 all custom 10 spce_sw.dump id type x y z fx fy fz
+
+run             1000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair sw/angle/table, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   300           -4572.9581      0             -3679.6093     -402.23914    
+       100   286.5642      -4508.6912      0             -3655.352      -610.63256    
+       200   291.59063     -4465.6368      0             -3597.3297     -218.54913    
+       300   298.40301     -4460.64        0             -3572.0468      302.96636    
+       400   305.99618     -4460.1128      0             -3548.9084     -68.022415    
+       500   301.94233     -4440.337       0             -3541.2043      179.36975    
+       600   308.95709     -4485.8412      0             -3565.8197     -95.917517    
+       700   291.69015     -4489.4465      0             -3620.843      -56.044939    
+       800   294.95653     -4496.904       0             -3618.5738      563.3456     
+       900   295.50533     -4478.1134      0             -3598.149       89.234292    
+      1000   308.63559     -4471.1612      0             -3552.0971      906.33708    
+Loop time of 1.57073 on 4 procs for 1000 steps with 1000 atoms
+
+Performance: 110.012 ns/day, 0.218 hours/ns, 636.646 timesteps/s
+97.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3064     | 1.3347     | 1.3706     |   2.0 | 84.97
+Neigh   | 0.065344   | 0.070299   | 0.07737    |   1.7 |  4.48
+Comm    | 0.117      | 0.15297    | 0.18685    |   6.5 |  9.74
+Output  | 0.00016937 | 0.00055648 | 0.0017097  |   0.0 |  0.04
+Modify  | 0.0073414  | 0.0079027  | 0.0085343  |   0.6 |  0.50
+Other   |            | 0.0043     |            |       |  0.27
+
+Nlocal:            250 ave         254 max         247 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Nghost:        3473.25 ave        3490 max        3450 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+Neighs:        47815.5 ave       48520 max       47134 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+FullNghs:        95631 ave       97203 max       94083 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+
+Total # of neighbors = 382524
+Ave neighs/atom = 382.524
+Neighbor list builds = 26
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/PACKAGES/pair_sw_angle_table/spce.sw b/examples/PACKAGES/manybody_table/spce.sw
similarity index 100%
rename from examples/PACKAGES/pair_sw_angle_table/spce.sw
rename to examples/PACKAGES/manybody_table/spce.sw
diff --git a/examples/PACKAGES/pair_sw_angle_table/table_CG_CG_CG.txt b/examples/PACKAGES/manybody_table/table_CG_CG_CG.txt
similarity index 100%
rename from examples/PACKAGES/pair_sw_angle_table/table_CG_CG_CG.txt
rename to examples/PACKAGES/manybody_table/table_CG_CG_CG.txt
diff --git a/examples/PACKAGES/pair_sw_angle_table/README b/examples/PACKAGES/pair_sw_angle_table/README
deleted file mode 100644
index 54e665ff6c..0000000000
--- a/examples/PACKAGES/pair_sw_angle_table/README
+++ /dev/null
@@ -1,40 +0,0 @@
-Example for pair style sw/angle/table
-
-
-This example contains all required input files for the simulation of CG SPC/E water with
-the user pair style sw/angle/table, as well as a run.sh script.
-
-To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_angle_table.h and pair_sw_angle_table.cpp.
-
-Running the simulation, you will reproduce results of the following publication:
-
-C. Scherer, and D. Andrienko, Understanding three-body contributions to coarse-grained force fields, Phys. Chem. Chem. Phys, 20(34):22387–22394, 2018, http://xlink.rsc.org/?DOI=C8CP00746B
-
-Here, a water molecule is represented by one coarse-grained (CG) bead.
-The two-body (table_CG_CG.txt) and three-body angular (table_CG_CG_CG.txt) interaction potentials have been parametrized with force-matching (FM) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca).
-For more details, have a look at the publication.
-For a example on the parametrization, have a look at
-https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and
-https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/spce/3body_sw.
-
-The folder contains the LAMMPS data file (spce.data) with the starting configuration
-of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger-Weber file (spce.sw).
-
-The lammps input file contains the lines specifying the pair style and coefficients:
-
-- pair_style  hybrid/overlay table linear 1200 sw/angle/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/angle/table
-- pair_coeff  1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table
-- pair_coeff  * * sw/angle/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/angle/table
-
-A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/angle/table is only used to calculate the three-body forces.
-Therefore, in the Stillinger-Weber file all parameters refering to two-body interactions are set to zero.
-As explained in the documentation of this pair style, the .sw file contains the additional lines refering to the tabulated angular potential:
-
-- table_CG_CG_CG.txt - file name of tabulated angular potential
-- VOTCA - keyword for tabulated angular potential
-- linear - angular table is of linear style
-- 1001 - 1001 table entries
-
-The LAMMPS simulation is a standard nvt simulation.
-A dump file is output with the positions and forces every 10 time steps.
-You can calculate the pair distribution and compare it to the one(s) in the publicattion.
diff --git a/examples/PACKAGES/pair_sw_angle_table/run.sh b/examples/PACKAGES/pair_sw_angle_table/run.sh
deleted file mode 100755
index 8f64855b13..0000000000
--- a/examples/PACKAGES/pair_sw_angle_table/run.sh
+++ /dev/null
@@ -1,5 +0,0 @@
-#! /bin/bash -e
-
-#run the LAMMPS simulation (needs a current LAMMPS version compiled with the user pair_style sw/table)
-lmp < spce.in > spce.out
-
diff --git a/examples/PACKAGES/pair_sw_angle_table/spce.data b/examples/PACKAGES/pair_sw_angle_table/spce.data
deleted file mode 100644
index a56ab1b10c..0000000000
--- a/examples/PACKAGES/pair_sw_angle_table/spce.data
+++ /dev/null
@@ -1,1015 +0,0 @@
-Data File for CG Water
-
-1000 atoms
-1 atom types
-
-0 31.0648 xlo xhi
-0 31.0648 ylo yhi
-0 31.0648 zlo zhi
-
-Masses
-
-1 18.0154
-
-Atoms
-
-1  1 18.26 24.7 15.77
-2  1 12.63 1.42 27.01
-3  1 10.39 29.11 13.56
-4  1 26.47 16.64 7.23
-5  1 10.66 23.41 27.33
-6  1 19.08 3.2 21.63
-7  1 11.17 26.19 1.44
-8  1 4.61 4.04 25.72
-9  1 4.61 22.91 8.33
-10  1 30.61 22.71 25.18
-11  1 6.38 18.92 16.87
-12  1 17.83 12.53 11.09
-13  1 14.89 2.43 22.44
-14  1 28.36 30.9 26.38
-15  1 25.73 28.56 8.32
-16  1 19.61 20.22 4.43
-17  1 25.96 30.32 24.22
-18  1 14.51 17.35 16.41
-19  1 30.23 17.26 10.71
-20  1 22.68 23.23 2.3
-21  1 10.89 15.76 14.33
-22  1 1.46 20.46 12.48
-23  1 12.73 19.57 2.71
-24  1 1.21 12.02 9.88
-25  1 2.63 14.4 23.71
-26  1 16.91 20.37 4.73
-27  1 28.02 7.7 30.08
-28  1 21.22 22.47 19.66
-29  1 14.0 28.15 0.14
-30  1 19.62 19.73 1.11
-31  1 28.29 24.36 10.15
-32  1 14.05 1.1 17.64
-33  1 12.2 23.75 24.83
-34  1 24.56 26.02 13.57
-35  1 12.13 8.39 7.17
-36  1 20.47 22.28 25.02
-37  1 11.06 7.63 24.11
-38  1 6.52 22.64 30.46
-39  1 16.51 24.78 18.58
-40  1 30.18 20.56 29.19
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-584  1 27.95 23.13 0.39
-585  1 19.82 18.98 12.12
-586  1 20.01 5.07 14.72
-587  1 1.66 1.23 5.19
-588  1 5.6 11.21 22.59
-589  1 3.81 22.68 4.63
-590  1 17.47 14.06 22.25
-591  1 16.77 22.61 10.71
-592  1 7.2 26.5 22.52
-593  1 10.75 17.97 28.76
-594  1 16.61 8.28 20.88
-595  1 0.81 27.72 28.37
-596  1 6.78 22.71 4.37
-597  1 27.35 28.79 17.13
-598  1 15.16 3.34 2.07
-599  1 19.69 29.89 30.66
-600  1 17.34 20.23 2.18
-601  1 15.65 15.76 9.8
-602  1 19.07 19.02 8.23
-603  1 26.13 0.42 7.37
-604  1 4.29 9.29 15.94
-605  1 7.86 7.42 4.84
-606  1 23.4 1.93 16.16
-607  1 5.27 27.16 0.17
-608  1 27.08 14.52 1.58
-609  1 8.34 11.25 18.53
-610  1 10.4 17.83 12.7
-611  1 8.86 18.1 18.73
-612  1 17.69 22.57 26.0
-613  1 6.1 6.61 11.68
-614  1 24.32 13.38 23.99
-615  1 0.13 20.78 22.53
-616  1 10.96 20.82 6.33
-617  1 28.46 1.62 7.03
-618  1 16.9 4.13 23.44
-619  1 1.89 11.75 5.82
-620  1 3.27 20.91 2.26
-621  1 11.14 15.5 24.78
-622  1 21.76 3.5 20.99
-623  1 3.95 12.22 24.49
-624  1 7.26 23.31 16.11
-625  1 19.28 20.97 21.06
-626  1 7.2 17.22 22.12
-627  1 16.26 10.81 24.17
-628  1 1.54 24.72 17.86
-629  1 17.74 0.11 1.5
-630  1 25.85 5.87 23.82
-631  1 4.21 7.73 13.47
-632  1 20.87 8.0 25.94
-633  1 22.23 3.22 8.98
-634  1 13.72 30.72 23.05
-635  1 4.91 26.26 19.85
-636  1 14.82 27.52 13.76
-637  1 27.5 3.72 26.36
-638  1 27.62 9.82 10.27
-639  1 19.32 8.78 3.53
-640  1 16.33 28.86 1.39
-641  1 30.26 10.13 4.93
-642  1 14.94 29.37 4.67
-643  1 7.61 12.27 21.0
-644  1 5.31 18.92 23.16
-645  1 25.19 3.1 14.51
-646  1 8.12 21.6 9.56
-647  1 20.35 17.71 23.89
-648  1 3.39 19.78 24.7
-649  1 5.42 23.52 1.93
-650  1 29.44 5.52 23.47
-651  1 23.83 22.25 20.16
-652  1 17.93 4.41 19.13
-653  1 9.44 1.91 29.19
-654  1 29.91 23.65 12.09
-655  1 27.06 21.35 3.96
-656  1 16.28 19.92 14.78
-657  1 19.99 5.38 17.54
-658  1 14.54 21.16 7.89
-659  1 26.09 14.97 10.68
-660  1 0.63 24.05 28.89
-661  1 5.07 25.73 10.62
-662  1 6.78 8.27 29.12
-663  1 11.86 12.77 15.67
-664  1 21.83 14.26 24.49
-665  1 23.7 1.53 6.32
-666  1 28.91 27.7 13.19
-667  1 16.46 28.92 23.22
-668  1 26.22 15.29 23.65
-669  1 23.75 1.5 21.21
-670  1 4.08 23.38 11.4
-671  1 29.4 29.73 2.7
-672  1 8.94 16.2 27.64
-673  1 30.79 23.65 6.33
-674  1 27.04 17.6 10.45
-675  1 21.48 15.71 29.11
-676  1 17.68 22.29 18.33
-677  1 22.1 29.54 1.71
-678  1 16.17 27.33 3.65
-679  1 9.22 5.24 5.71
-680  1 1.81 4.91 1.83
-681  1 30.98 28.61 5.42
-682  1 0.24 6.26 18.55
-683  1 17.39 24.85 11.97
-684  1 28.21 20.4 22.88
-685  1 23.01 8.35 29.39
-686  1 4.03 15.76 25.76
-687  1 3.89 12.75 4.32
-688  1 16.42 9.73 9.22
-689  1 14.74 17.01 13.68
-690  1 11.65 22.66 10.77
-691  1 21.04 26.56 25.76
-692  1 3.97 29.83 10.01
-693  1 10.62 26.12 25.57
-694  1 17.97 8.53 23.31
-695  1 19.22 16.46 13.24
-696  1 2.39 24.13 25.42
-697  1 1.72 21.99 14.71
-698  1 14.16 25.55 4.52
-699  1 10.58 12.26 13.38
-700  1 25.76 29.55 5.46
-701  1 24.18 1.25 26.8
-702  1 30.61 26.16 30.37
-703  1 3.38 16.05 28.52
-704  1 1.18 24.43 20.96
-705  1 7.9 1.26 25.66
-706  1 26.57 10.39 5.82
-707  1 8.44 8.09 16.34
-708  1 16.67 27.55 25.72
-709  1 7.45 2.82 7.35
-710  1 19.18 19.09 28.22
-711  1 12.68 8.88 30.58
-712  1 27.98 26.24 30.75
-713  1 11.84 28.3 20.75
-714  1 10.45 30.97 11.14
-715  1 8.96 2.33 11.92
-716  1 7.66 10.26 5.22
-717  1 23.5 12.98 28.85
-718  1 30.48 8.08 21.02
-719  1 16.48 29.96 10.33
-720  1 13.88 5.72 8.08
-721  1 27.47 28.22 21.47
-722  1 26.74 18.07 22.5
-723  1 25.13 23.78 0.9
-724  1 29.21 15.71 26.07
-725  1 19.41 3.92 10.58
-726  1 24.96 7.64 5.7
-727  1 7.44 14.1 29.85
-728  1 7.13 12.21 3.18
-729  1 16.35 14.7 4.18
-730  1 1.43 15.6 11.58
-731  1 30.27 1.93 9.17
-732  1 2.77 2.54 27.69
-733  1 11.36 27.83 16.39
-734  1 7.83 2.36 14.66
-735  1 19.3 12.28 5.63
-736  1 28.36 12.19 19.25
-737  1 10.67 7.34 13.62
-738  1 26.6 24.47 21.0
-739  1 8.55 29.42 27.3
-740  1 25.79 25.13 4.07
-741  1 28.21 8.09 22.88
-742  1 22.44 11.07 23.78
-743  1 27.76 17.89 25.74
-744  1 2.23 0.19 23.48
-745  1 10.49 12.99 20.29
-746  1 18.74 11.84 24.74
-747  1 29.46 2.69 24.54
-748  1 3.11 29.29 15.2
-749  1 21.8 19.07 20.45
-750  1 11.21 17.26 20.08
-751  1 2.59 26.55 26.79
-752  1 23.67 25.82 17.79
-753  1 23.43 27.91 15.08
-754  1 6.86 2.11 28.13
-755  1 14.38 19.97 19.61
-756  1 29.05 26.41 8.62
-757  1 3.34 9.63 6.81
-758  1 21.41 30.88 18.45
-759  1 30.35 16.75 23.77
-760  1 19.92 6.73 20.92
-761  1 26.4 1.5 11.47
-762  1 16.6 8.88 30.96
-763  1 23.25 29.76 4.34
-764  1 17.15 13.45 7.34
-765  1 14.52 14.34 23.37
-766  1 11.77 3.31 25.06
-767  1 15.52 25.25 0.94
-768  1 21.53 27.39 12.97
-769  1 11.29 10.11 17.38
-770  1 11.07 15.06 5.47
-771  1 27.61 7.39 6.07
-772  1 15.82 4.83 27.63
-773  1 17.16 20.28 12.25
-774  1 3.18 28.03 22.92
-775  1 25.53 27.61 25.22
-776  1 1.81 16.55 1.25
-777  1 3.72 16.82 7.97
-778  1 7.68 21.57 2.11
-779  1 21.85 26.93 28.36
-780  1 10.31 8.57 4.0
-781  1 11.61 9.88 14.35
-782  1 0.41 8.48 24.13
-783  1 3.8 10.63 30.74
-784  1 2.74 17.0 21.82
-785  1 28.44 22.73 28.74
-786  1 2.08 0.43 20.23
-787  1 0.25 9.36 2.02
-788  1 27.68 11.33 26.53
-789  1 27.63 4.1 14.74
-790  1 19.68 0.89 3.22
-791  1 17.12 30.74 17.17
-792  1 16.11 25.62 24.01
-793  1 20.49 9.58 13.85
-794  1 26.77 20.78 27.64
-795  1 18.77 16.87 25.93
-796  1 7.01 13.49 6.76
-797  1 18.38 16.84 18.4
-798  1 8.54 14.44 4.51
-799  1 11.51 1.42 8.98
-800  1 17.06 14.93 12.29
-801  1 6.07 0.24 15.08
-802  1 8.76 17.53 2.01
-803  1 19.63 6.58 1.71
-804  1 10.24 4.66 10.93
-805  1 4.39 20.15 30.88
-806  1 30.31 16.7 6.24
-807  1 26.0 30.16 27.34
-808  1 6.44 21.42 21.88
-809  1 22.05 29.62 11.43
-810  1 21.94 22.11 9.22
-811  1 21.82 1.59 13.13
-812  1 27.09 0.55 16.64
-813  1 8.88 3.09 17.06
-814  1 6.95 18.85 6.3
-815  1 20.13 2.53 15.07
-816  1 17.52 12.36 3.26
-817  1 18.46 7.24 13.99
-818  1 12.61 6.94 3.36
-819  1 15.55 17.46 19.11
-820  1 16.13 27.37 11.33
-821  1 2.99 14.41 9.34
-822  1 5.81 22.26 24.67
-823  1 19.82 2.53 6.19
-824  1 28.93 5.65 7.69
-825  1 17.89 22.05 15.68
-826  1 5.63 7.81 23.81
-827  1 19.09 16.3 22.05
-828  1 1.07 19.82 27.06
-829  1 14.74 8.15 28.71
-830  1 16.98 10.27 4.92
-831  1 13.39 20.01 5.47
-832  1 21.23 3.56 30.15
-833  1 29.23 18.12 28.24
-834  1 16.76 24.31 7.29
-835  1 26.12 21.8 21.5
-836  1 0.2 13.1 12.25
-837  1 1.99 3.78 30.39
-838  1 26.67 20.02 19.27
-839  1 20.63 10.01 5.91
-840  1 4.44 3.74 1.84
-841  1 21.95 6.78 0.24
-842  1 9.86 22.51 17.05
-843  1 26.17 7.64 18.91
-844  1 17.09 20.11 19.78
-845  1 10.38 9.07 9.16
-846  1 9.92 13.21 17.39
-847  1 24.26 19.17 3.05
-848  1 13.32 18.96 29.06
-849  1 27.98 20.32 7.7
-850  1 10.35 6.44 17.04
-851  1 27.27 28.95 29.77
-852  1 7.71 19.32 24.95
-853  1 23.11 17.51 14.39
-854  1 25.37 14.39 26.26
-855  1 4.73 3.99 17.92
-856  1 28.53 17.74 8.3
-857  1 28.99 9.49 7.65
-858  1 11.37 3.77 18.66
-859  1 11.01 23.57 6.0
-860  1 7.29 17.47 30.27
-861  1 18.92 10.24 0.36
-862  1 22.76 24.44 27.3
-863  1 14.27 13.05 5.04
-864  1 3.42 14.59 30.9
-865  1 9.31 22.34 24.75
-866  1 25.78 16.96 15.63
-867  1 7.18 22.01 12.25
-868  1 5.0 18.29 28.57
-869  1 23.36 20.87 22.7
-870  1 13.16 10.8 10.17
-871  1 6.42 24.78 7.47
-872  1 28.86 3.89 20.92
-873  1 4.8 3.05 13.07
-874  1 27.07 3.53 5.63
-875  1 13.11 28.33 23.92
-876  1 14.84 13.88 20.8
-877  1 15.81 7.0 16.91
-878  1 23.41 25.39 20.56
-879  1 26.08 0.43 14.19
-880  1 6.28 17.41 19.28
-881  1 2.74 4.79 19.54
-882  1 20.98 26.42 10.11
-883  1 24.18 28.48 29.18
-884  1 12.74 29.99 12.8
-885  1 27.22 16.82 18.13
-886  1 2.08 19.98 18.27
-887  1 22.0 23.67 17.16
-888  1 17.83 3.01 29.13
-889  1 9.59 26.62 13.51
-890  1 11.48 2.18 13.45
-891  1 13.57 15.29 26.47
-892  1 1.72 0.72 9.92
-893  1 2.14 30.76 17.27
-894  1 17.9 15.88 1.47
-895  1 13.47 5.84 28.76
-896  1 8.96 22.14 21.0
-897  1 12.96 24.15 0.94
-898  1 26.13 23.25 8.89
-899  1 6.01 28.65 6.08
-900  1 22.88 20.21 6.1
-901  1 30.34 20.77 10.49
-902  1 12.19 28.16 10.6
-903  1 5.8 5.33 30.84
-904  1 29.83 26.29 15.91
-905  1 18.28 0.14 5.58
-906  1 1.91 17.34 5.88
-907  1 24.05 18.42 22.53
-908  1 10.82 21.55 3.57
-909  1 11.29 26.73 5.6
-910  1 21.34 14.41 3.22
-911  1 12.61 18.99 24.17
-912  1 25.02 18.6 25.9
-913  1 29.0 21.05 13.14
-914  1 17.72 27.28 30.27
-915  1 30.56 24.81 23.12
-916  1 17.09 20.05 24.02
-917  1 7.35 6.83 21.31
-918  1 3.39 22.32 21.05
-919  1 2.28 29.8 30.23
-920  1 5.29 25.66 14.8
-921  1 26.16 30.72 21.04
-922  1 21.63 6.32 11.68
-923  1 15.45 18.06 4.65
-924  1 5.76 28.33 24.04
-925  1 15.08 29.21 16.09
-926  1 18.76 6.14 6.94
-927  1 22.31 30.25 26.46
-928  1 18.49 22.04 30.93
-929  1 11.15 16.42 9.89
-930  1 4.34 7.98 30.25
-931  1 9.29 29.92 8.58
-932  1 22.97 27.09 8.04
-933  1 20.71 16.7 15.75
-934  1 30.36 7.49 5.24
-935  1 29.56 19.54 0.83
-936  1 30.71 14.04 20.91
-937  1 19.36 4.06 27.14
-938  1 23.41 10.8 2.14
-939  1 1.51 1.32 0.44
-940  1 8.16 14.39 1.63
-941  1 20.66 6.74 4.62
-942  1 20.78 26.26 3.85
-943  1 5.11 15.12 21.64
-944  1 12.53 20.03 17.67
-945  1 28.63 18.4 12.56
-946  1 1.95 21.69 8.08
-947  1 21.53 0.93 7.84
-948  1 2.69 22.51 17.17
-949  1 19.29 22.12 6.05
-950  1 23.68 2.14 11.01
-951  1 27.14 17.8 3.72
-952  1 2.22 14.81 3.31
-953  1 23.1 6.43 14.62
-954  1 0.22 12.59 3.57
-955  1 13.21 22.86 3.67
-956  1 13.45 2.1 20.14
-957  1 12.52 17.12 0.46
-958  1 3.07 27.45 9.03
-959  1 15.33 10.95 11.78
-960  1 0.05 4.26 9.75
-961  1 23.05 16.98 24.69
-962  1 16.15 16.28 6.51
-963  1 30.05 28.87 9.61
-964  1 6.67 29.5 16.95
-965  1 21.95 14.44 14.94
-966  1 22.58 22.47 30.33
-967  1 21.34 19.29 9.9
-968  1 29.31 21.79 20.79
-969  1 5.55 2.56 30.23
-970  1 25.88 3.17 22.22
-971  1 22.38 18.32 30.08
-972  1 6.27 19.24 8.86
-973  1 0.34 24.29 1.49
-974  1 20.49 24.13 0.25
-975  1 2.94 1.41 2.74
-976  1 24.88 25.38 7.35
-977  1 28.18 14.89 14.6
-978  1 7.84 30.36 4.39
-979  1 14.54 9.59 14.4
-980  1 27.63 12.3 15.83
-981  1 11.15 14.17 27.97
-982  1 25.27 20.88 8.35
-983  1 17.06 14.76 27.78
-984  1 3.9 14.79 15.06
-985  1 13.81 3.82 17.03
-986  1 28.55 24.1 26.15
-987  1 29.28 21.79 15.76
-988  1 15.05 30.12 27.83
-989  1 15.42 3.77 6.76
-990  1 22.65 12.12 11.24
-991  1 11.29 4.96 2.18
-992  1 2.15 7.43 7.57
-993  1 30.21 10.13 26.21
-994  1 24.42 22.18 4.42
-995  1 8.68 14.72 22.08
-996  1 23.1 6.9 27.1
-997  1 18.71 27.2 21.72
-998  1 14.12 12.7 30.76
-999  1 18.81 6.5 10.98
-1000  1 26.66 15.4 4.83
diff --git a/examples/PACKAGES/pair_sw_angle_table/spce.in b/examples/PACKAGES/pair_sw_angle_table/spce.in
deleted file mode 100644
index 8b1ef719a6..0000000000
--- a/examples/PACKAGES/pair_sw_angle_table/spce.in
+++ /dev/null
@@ -1,45 +0,0 @@
-log none
-
-#SPC/E water
-
-units		real	
-atom_style	atomic
-
-read_data	spce.data
-
-#hybrid pair style consisting of
-#pair_style table to read in CG pair potential
-#pair_style sw/angle/table for sw interactions with tabulated angular potential
-pair_style      hybrid/overlay table linear 1200 sw/angle/table
-
-#pair coefficients
-pair_coeff	1 1 table table_CG_CG.txt VOTCA
-pair_coeff      * * sw/angle/table spce.sw type
-
-#nvt run with nose-hoover thermostat
-#time coupling of 100 ts for thermostat
-#target T is 300 K
-fix		1 all nvt temp 300.0 300.0 200.0
-
-#create initial velocities
-velocity	all create 300 432567 dist uniform
-#remove center of mass linear momentum
-velocity	all zero linear
-
-#remove center of mass linear momentum every 1000 time steps in each cartesian direction
-fix             remove all momentum 1000 linear 1 1 1
-
-#timestep of 2 fs
-timestep	2.0
-
-#print out thermodynamic info every 100 ts
-thermo		100
-
-#run 10000 ts
-run		10000
-
-#write out dump file every 10 ts for 100000 ts
-dump            2 all custom 10 spce.dump id type x y z fx fy fz
-run		100000
-
-undump          2
diff --git a/examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt b/examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt
deleted file mode 100644
index f4ccdd4b4e..0000000000
--- a/examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt
+++ /dev/null
@@ -1,1203 +0,0 @@
-VOTCA
-N 1200 R 0.010000 12.000000
-
-1 1.0000000000e-02 1.5390100510e+15 2.1517330910e+16
-2 2.0000000000e-02 1.3370836560e+15 1.8774943350e+16
-3 3.0000000000e-02 1.1616510900e+15 1.6231560530e+16
-4 4.0000000000e-02 1.0092362200e+15 1.4101892510e+16
-5 5.0000000000e-02 8.7681900090e+14 1.2251648380e+16
-6 6.0000000000e-02 7.6177563290e+14 1.0644166230e+16
-7 7.0000000000e-02 6.6182657340e+14 9.2475943770e+15
-8 8.0000000000e-02 5.7499136800e+14 8.0342602660e+15
-9 9.0000000000e-02 4.9954940840e+14 6.9801221150e+15
-10 1.0000000000e-01 4.3400583970e+14 6.0642925570e+15
-11 1.1000000000e-01 3.7706193970e+14 5.2686247630e+15
-12 1.2000000000e-01 3.2758938550e+14 4.5773528620e+15
-13 1.3000000000e-01 2.8460789650e+14 3.9767795520e+15
-14 1.4000000000e-01 2.4726581000e+14 3.4550046890e+15
-15 1.5000000000e-01 2.1482320610e+14 3.0016894950e+15
-16 1.6000000000e-01 1.8663724620e+14 2.6078516910e+15
-17 1.7000000000e-01 1.6214943590e+14 2.2656875260e+15
-18 1.8000000000e-01 1.4087455790e+14 1.9684171380e+15
-19 1.9000000000e-01 1.2239105840e+14 1.7101502250e+15
-20 2.0000000000e-01 1.0633269330e+14 1.4857693190e+15
-21 2.1000000000e-01 9.2381272170e+13 1.2908283940e+15
-22 2.2000000000e-01 8.0260352480e+13 1.1214647680e+15
-23 2.3000000000e-01 6.9729762630e+13 9.7432255940e+14
-24 2.4000000000e-01 6.0580842800e+13 8.4648620020e+14
-25 2.5000000000e-01 5.2632310450e+13 7.3542265870e+14
-26 2.6000000000e-01 4.5726668290e+13 6.3893125110e+14
-27 2.7000000000e-01 3.9727083510e+13 5.5510003510e+14
-28 2.8000000000e-01 3.4514676520e+13 4.8226792540e+14
-29 2.9000000000e-01 2.9986165360e+13 4.1899178020e+14
-30 3.0000000000e-01 2.6051819210e+13 3.6401780550e+14
-31 3.1000000000e-01 2.2633680440e+13 3.1625671190e+14
-32 3.2000000000e-01 1.9664019850e+13 2.7476213060e+14
-33 3.3000000000e-01 1.7083994700e+13 2.3871186160e+14
-34 3.4000000000e-01 1.4842482730e+13 2.0739158160e+14
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-1074 1.0740000000e+01 -3.0987780870e-06 -1.0674709090e-04
-1075 1.0750000000e+01 -2.7024744570e-06 2.8614036460e-05
-1076 1.0760000000e+01 -3.6159753210e-06 1.5853729430e-04
-1077 1.0770000000e+01 -5.7539145360e-06 2.7678298170e-04
-1078 1.0780000000e+01 -8.9690733710e-06 3.7726806870e-04
-1079 1.0790000000e+01 -1.3053790830e-05 4.5374751230e-04
-1080 1.0800000000e+01 -1.7741412250e-05 4.9645783070e-04
-1081 1.0810000000e+01 -2.2717402080e-05 4.9635768930e-04
-1082 1.0820000000e+01 -2.7668550310e-05 4.9373434340e-04
-1083 1.0830000000e+01 -3.2330964780e-05 4.5092721080e-04
-1084 1.0840000000e+01 -3.6498647170e-05 3.9091840760e-04
-1085 1.0850000000e+01 -4.0022298200e-05 3.1893553480e-04
-1086 1.0860000000e+01 -4.2808089230e-05 2.4038641930e-04
-1087 1.0870000000e+01 -4.4816400650e-05 1.6059919060e-04
-1088 1.0880000000e+01 -4.6060527570e-05 8.4780110980e-05
-1089 1.0890000000e+01 -4.6605352970e-05 1.8223653080e-05
-1090 1.0900000000e+01 -4.6565988960e-05 -3.3314987920e-05
-1091 1.0910000000e+01 -4.6099238430e-05 -6.6873796480e-05
-1092 1.0920000000e+01 -4.5366824730e-05 -8.4916136160e-05
-1093 1.0930000000e+01 -4.4499679130e-05 -9.0355700370e-05
-1094 1.0940000000e+01 -4.3591609800e-05 -8.9952927120e-05
-1095 1.0950000000e+01 -4.2700237280e-05 -8.7651375340e-05
-1096 1.0960000000e+01 -4.1847951690e-05 -8.3360830850e-05
-1097 1.0970000000e+01 -4.1022891310e-05 -8.2903739490e-05
-1098 1.0980000000e+01 -4.0179942230e-05 -8.5063482370e-05
-1099 1.0990000000e+01 -3.9241758770e-05 -9.8313192120e-05
-1100 1.1000000000e+01 -3.8099804360e-05 -1.2447822810e-04
-1101 1.1010000000e+01 -3.6621345410e-05 -1.6534170470e-04
-1102 1.1020000000e+01 -3.4679816320e-05 -2.1818064580e-04
-1103 1.1030000000e+01 -3.2184148770e-05 -2.7819907000e-04
-1104 1.1040000000e+01 -2.9083598200e-05 -3.4125702240e-04
-1105 1.1050000000e+01 -2.5366519500e-05 -4.0351991940e-04
-1106 1.1060000000e+01 -2.1059118990e-05 -4.6127744400e-04
-1107 1.1070000000e+01 -1.6224183250e-05 -5.1095646380e-04
-1108 1.1080000000e+01 -1.0959784980e-05 -5.4915926570e-04
-1109 1.1090000000e+01 -5.3979664600e-06 -5.6732102600e-04
-1110 1.1100000000e+01 2.9659907510e-07 -5.6742631160e-04
-1111 1.1110000000e+01 5.9341452010e-06 -5.6066382740e-04
-1112 1.1120000000e+01 1.1331617930e-05 -5.2705013840e-04
-1113 1.1130000000e+01 1.6343217970e-05 -4.8102892890e-04
-1114 1.1140000000e+01 2.0865295550e-05 -4.2682936100e-04
-1115 1.1150000000e+01 2.4834928580e-05 -3.6840379250e-04
-1116 1.1160000000e+01 2.8228476910e-05 -3.0958860270e-04
-1117 1.1170000000e+01 3.1060112970e-05 -2.5407827860e-04
-1118 1.1180000000e+01 3.3380329340e-05 -2.0541192570e-04
-1119 1.1190000000e+01 3.5274423720e-05 -1.6718237570e-04
-1120 1.1200000000e+01 3.6860961690e-05 -1.4358272690e-04
-1121 1.1210000000e+01 3.8283995600e-05 -1.4050599770e-04
-1122 1.1220000000e+01 3.9680922010e-05 -1.4091331570e-04
-1123 1.1230000000e+01 4.1151837300e-05 -1.5145488130e-04
-1124 1.1240000000e+01 4.2754890750e-05 -1.6788298170e-04
-1125 1.1250000000e+01 4.4508020530e-05 -1.8405361040e-04
-1126 1.1260000000e+01 4.6390713930e-05 -1.9455426310e-04
-1127 1.1270000000e+01 4.8345791250e-05 -1.9485241340e-04
-1128 1.1280000000e+01 5.0281212820e-05 -1.9265493800e-04
-1129 1.1290000000e+01 5.2071908600e-05 -1.7208895670e-04
-1130 1.1300000000e+01 5.3561629730e-05 -1.3367792980e-04
-1131 1.1310000000e+01 5.4572080700e-05 -7.6096086180e-05
-1132 1.1320000000e+01 5.4940349260e-05 -3.4911970810e-06
-1133 1.1330000000e+01 5.4554256440e-05 7.7596661070e-05
-1134 1.1340000000e+01 5.3357134590e-05 1.6154909480e-04
-1135 1.1350000000e+01 5.1345125320e-05 2.4323900560e-04
-1136 1.1360000000e+01 4.8564445820e-05 3.1781175050e-04
-1137 1.1370000000e+01 4.5108624410e-05 3.8070237770e-04
-1138 1.1380000000e+01 4.1115706090e-05 4.2768998170e-04
-1139 1.1390000000e+01 3.6765429140e-05 4.4569996240e-04
-1140 1.1400000000e+01 3.2276373320e-05 4.4577483730e-04
-1141 1.1410000000e+01 2.7894657000e-05 4.3230431740e-04
-1142 1.1420000000e+01 2.3849973670e-05 3.8651116970e-04
-1143 1.1430000000e+01 2.0314535340e-05 3.2680232760e-04
-1144 1.1440000000e+01 1.7397851760e-05 2.5938783110e-04
-1145 1.1450000000e+01 1.5150232920e-05 1.8994220910e-04
-1146 1.1460000000e+01 1.3566325960e-05 1.2382271180e-04
-1147 1.1470000000e+01 1.2588685570e-05 6.6028107650e-05
-1148 1.1480000000e+01 1.2111376660e-05 2.1147970850e-05
-1149 1.1490000000e+01 1.1983608170e-05 -5.5445510610e-07
-1150 1.1500000000e+01 1.2013397080e-05 -6.3433927090e-07
-1151 1.1510000000e+01 1.1979618440e-05 6.9224805850e-06
-1152 1.1520000000e+01 1.1676213710e-05 4.4864949350e-05
-1153 1.1530000000e+01 1.0952841300e-05 9.4560562700e-05
-1154 1.1540000000e+01 9.7194851630e-06 1.5011734680e-04
-1155 1.1550000000e+01 7.9423493170e-06 2.0620127250e-04
-1156 1.1560000000e+01 5.6397197640e-06 2.5785045690e-04
-1157 1.1570000000e+01 2.8777951330e-06 3.0053260610e-04
-1158 1.1580000000e+01 -2.3351266940e-07 3.3028724980e-04
-1159 1.1590000000e+01 -3.5448065280e-06 3.3191037270e-04
-1160 1.1600000000e+01 -6.8714595930e-06 3.3193028550e-04
-1161 1.1610000000e+01 -1.0004797940e-05 3.0304498820e-04
-1162 1.1620000000e+01 -1.2749539600e-05 2.5408763700e-04
-1163 1.1630000000e+01 -1.4957470800e-05 1.9293355440e-04
-1164 1.1640000000e+01 -1.6530760420e-05 1.2458386860e-04
-1165 1.1650000000e+01 -1.7418004970e-05 5.3446519620e-05
-1166 1.1660000000e+01 -1.7610248450e-05 -1.6448088780e-05
-1167 1.1670000000e+01 -1.7136978150e-05 -8.1464308840e-05
-1168 1.1680000000e+01 -1.6062097780e-05 -1.3836894190e-04
-1169 1.1690000000e+01 -1.4479879090e-05 -1.8421787100e-04
-1170 1.1700000000e+01 -1.2510893210e-05 -2.1616290120e-04
-1171 1.1710000000e+01 -1.0294430290e-05 -2.3233687030e-04
-1172 1.1720000000e+01 -7.9678780230e-06 -2.3227402260e-04
-1173 1.1730000000e+01 -5.6486954130e-06 -2.3150892740e-04
-1174 1.1740000000e+01 -3.4322545090e-06 -2.1621802220e-04
-1175 1.1750000000e+01 -1.3934204810e-06 -1.9466108350e-04
-1176 1.1760000000e+01 4.1185956270e-07 -1.6850313820e-04
-1177 1.1770000000e+01 1.9449594820e-06 -1.3936779990e-04
-1178 1.1780000000e+01 3.1829692270e-06 -1.0873702930e-04
-1179 1.1790000000e+01 4.1170826780e-06 -7.7937096740e-05
-1180 1.1800000000e+01 4.7509787070e-06 -4.8134899120e-05
-1181 1.1810000000e+01 5.0991788260e-06 -2.0329557190e-05
-1182 1.1820000000e+01 5.1853377300e-06 4.6534024350e-06
-1183 1.1830000000e+01 5.0405482780e-06 2.6153287390e-05
-1184 1.1840000000e+01 4.7017245850e-06 4.3667703640e-05
-1185 1.1850000000e+01 4.2099998780e-06 5.6852853570e-05
-1186 1.1860000000e+01 3.6091206690e-06 6.5520030940e-05
-1187 1.1870000000e+01 2.9438377600e-06 6.8044387790e-05
-1188 1.1880000000e+01 2.2582945630e-06 6.8005776470e-05
-1189 1.1890000000e+01 1.5944132410e-06 6.5247449720e-05
-1190 1.1900000000e+01 9.9027914890e-07 5.7253374050e-05
-1191 1.1910000000e+01 4.7794482020e-07 4.6374107540e-05
-1192 1.1920000000e+01 7.9430367210e-08 3.3872879470e-05
-1193 1.1930000000e+01 -1.9586145530e-07 2.1091406450e-05
-1194 1.1940000000e+01 -3.5038203430e-07 9.1537875640e-06
-1195 1.1950000000e+01 -3.9696232700e-07 -9.8173844310e-07
-1196 1.1960000000e+01 -3.5733509120e-07 -8.5097413050e-06
-1197 1.1970000000e+01 -2.6065437280e-07 -1.1346751290e-05
-1198 1.1980000000e+01 -1.4201270800e-07 -1.1393547340e-05
-1199 1.1990000000e+01 -4.0956496040e-08 -8.7451546660e-06
-1200 1.2000000000e+01 0.0000000000e+00 -1.0906638080e-06

From 7d31544cc25c5dc43f20b776e0aff4ec44fc4a99 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 15:04:28 -0400
Subject: [PATCH 276/585] simplify and avoid memory access and leak issues in
 parallel

---
 src/MANYBODY/pair_sw_angle_table.cpp | 53 +++++++++++++---------------
 1 file changed, 25 insertions(+), 28 deletions(-)

diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp
index 5da277bc05..d66a959d52 100644
--- a/src/MANYBODY/pair_sw_angle_table.cpp
+++ b/src/MANYBODY/pair_sw_angle_table.cpp
@@ -219,10 +219,13 @@ void PairSWAngleTable::compute(int eflag, int vflag)
 
 void PairSWAngleTable::read_file(char *file)
 {
-  memory->sfree(params);
-  params = nullptr;
-  memory->sfree(table_params);
-  table_params = nullptr;
+  if (params) {
+    for (int m = 0; m < nparams; m++) free_param(&table_params[m]); // free_param will call free_table
+    memory->destroy(params);
+    memory->destroy(table_params);
+    memory->destroy(elem3param);
+  }
+
   nparams = maxparam = 0;
 
   // open file on proc 0
@@ -285,22 +288,18 @@ void PairSWAngleTable::read_file(char *file)
         params[nparams].tol      = values.next_double();
 
         // read parameters of angle table
-        std::string tablename_string = values.next_string();
-        table_params[nparams].tablenamelength = tablename_string.length()+1;
-        memory->create(table_params[nparams].tablename, table_params[nparams].tablenamelength, "table_params.tablename");
-        for (int i = 0; i < table_params[nparams].tablenamelength; ++i) {
-          table_params[nparams].tablename[i] = tablename_string[i];
-        }
-        std::string keyword_string = values.next_string();
-        table_params[nparams].keywordlength = keyword_string.length()+1;
-        memory->create(table_params[nparams].keyword, table_params[nparams].keywordlength, "table_params.keyword");
-        for (int i = 0; i < table_params[nparams].keywordlength; ++i) {
-          table_params[nparams].keyword[i] = keyword_string[i];
-        }
-        auto tablestyle = values.next_string();
-        if (tablestyle == "linear") table_params[nparams].tabstyle = LINEAR;
-        else if (tablestyle == "spline") table_params[nparams].tabstyle = SPLINE;
-        else error->all(FLERR,"Unknown table style {} of angle table file", tablestyle);
+        std::string name = values.next_string();
+        table_params[nparams].tablenamelength = name.length()+1;
+        table_params[nparams].tablename = utils::strdup(name);
+
+        name = values.next_string();
+        table_params[nparams].keywordlength = name.length()+1;
+        table_params[nparams].keyword = utils::strdup(name);
+
+        name = values.next_string();
+        if (name == "linear") table_params[nparams].tabstyle = LINEAR;
+        else if (name == "spline") table_params[nparams].tabstyle = SPLINE;
+        else error->all(FLERR,"Unknown table style {} of angle table file", name);
         table_params[nparams].tablength = values.next_int();
 
       } catch (TokenizerException &e) {
@@ -333,13 +332,11 @@ void PairSWAngleTable::read_file(char *file)
   // for each set of parameters, broadcast table name and keyword and read angle table
   for (int m = 0; m < nparams; ++m){
     if (comm->me != 0) {
-      memory->create(table_params[m].tablename, table_params[m].tablenamelength, "table_params.tablename");
+      table_params[m].tablename = new char[table_params[m].tablenamelength];
+      table_params[m].keyword = new char[table_params[m].keywordlength];
     }
-    MPI_Bcast(&table_params[m].tablename, table_params[m].tablenamelength, MPI_CHAR, 0, world);
-    if (comm->me != 0) {
-      memory->create(table_params[m].keyword, table_params[m].keywordlength, "table_params.keyword");
-    }
-    MPI_Bcast(&table_params[m].keyword, table_params[m].keywordlength, MPI_CHAR, 0, world);
+    MPI_Bcast(table_params[m].tablename, table_params[m].tablenamelength, MPI_CHAR, 0, world);
+    MPI_Bcast(table_params[m].keyword, table_params[m].keywordlength, MPI_CHAR, 0, world);
 
     // initialize angtable
     memory->create(table_params[m].angtable,1,"table_params:angtable");
@@ -618,8 +615,8 @@ void PairSWAngleTable::free_param(ParamTable *pm)
   // call free_table to destroy associated angle table
   free_table(pm->angtable);
   // then destroy associated angle table
-  memory->sfree(pm->keyword);
-  memory->sfree(pm->tablename);
+  delete[] pm->keyword;
+  delete[] pm->tablename;
   memory->sfree(pm->angtable);
 }
 

From ea3467ab32d1a6edf775ea3778f6873c6922bc33 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 1 Jun 2022 13:19:47 -0600
Subject: [PATCH 277/585] benchmarking of replicated systems

---
 examples/amoeba/Compare.sh              |     8 +-
 examples/amoeba/Test.sh                 |     8 +-
 examples/amoeba/amoeba_water_box.key    |     2 +-
 examples/amoeba/dump.ubi.1              | 19492 ----------------------
 examples/amoeba/dump.ubi.32             | 19492 ----------------------
 examples/amoeba/in.ubiquitin            |     2 +-
 examples/amoeba/log.ubi.1               |   162 -
 examples/amoeba/log.ubi.32              |   162 -
 examples/amoeba/log.water_box.amoeba.1  |   148 -
 examples/amoeba/log.water_box.amoeba.32 |   148 -
 examples/amoeba/log.water_box.hippo.1   |   152 -
 examples/amoeba/log.water_box.hippo.32  |   152 -
 tools/tinker/tinker2lmp.py              |   210 +-
 13 files changed, 218 insertions(+), 39920 deletions(-)
 delete mode 100644 examples/amoeba/dump.ubi.1
 delete mode 100644 examples/amoeba/dump.ubi.32
 delete mode 100644 examples/amoeba/log.ubi.1
 delete mode 100644 examples/amoeba/log.ubi.32
 delete mode 100644 examples/amoeba/log.water_box.amoeba.1
 delete mode 100644 examples/amoeba/log.water_box.amoeba.32
 delete mode 100644 examples/amoeba/log.water_box.hippo.1
 delete mode 100644 examples/amoeba/log.water_box.hippo.32

diff --git a/examples/amoeba/Compare.sh b/examples/amoeba/Compare.sh
index 8eaebcee30..fbe05275e0 100644
--- a/examples/amoeba/Compare.sh
+++ b/examples/amoeba/Compare.sh
@@ -44,9 +44,9 @@ kdiff.py dump.water_box.hippo.32 dump.water_box.hippo.32.test
 
 # ubiquitin
 
-kdiff.py log.ubi.1 log.ubi.1.test
-kdiff.py dump.ubi.1 dump.ubi.1.test
+kdiff.py log.ubiquitin.1 log.ubiquitin.1.test
+kdiff.py dump.ubiquitin.1 dump.ubiquitin.1.test
 
-kdiff.py log.ubi.32 log.ubi.32.test
-kdiff.py dump.ubi.32 dump.ubi.32.test
+kdiff.py log.ubiquitin.32 log.ubiquitin.32.test
+kdiff.py dump.ubiquitin.32 dump.ubiquitin.32.test
 
diff --git a/examples/amoeba/Test.sh b/examples/amoeba/Test.sh
index 68d81c8aef..a76e4edfc0 100644
--- a/examples/amoeba/Test.sh
+++ b/examples/amoeba/Test.sh
@@ -57,10 +57,10 @@ mv dump.water_box dump.water_box.hippo.32.test
 # ubiquitin
 
 ../../src/lmp_mpi < in.ubiquitin.test
-mv log.lammps log.ubi.1.test
-mv dump.ubi dump.ubi.1.test
+mv log.lammps log.ubiquitin.1.test
+mv dump.ubiquitin dump.ubiquitin.1.test
 
 mpirun -np 32 ../../src/lmp_mpi < in.ubiquitin.test
-mv log.lammps log.ubi.32.test
-mv dump.ubi dump.ubi.32.test
+mv log.lammps log.ubiquitin.32.test
+mv dump.ubiquitin dump.ubiquitin.32.test
 
diff --git a/examples/amoeba/amoeba_water_box.key b/examples/amoeba/amoeba_water_box.key
index 102be80d73..b74edf324a 100644
--- a/examples/amoeba/amoeba_water_box.key
+++ b/examples/amoeba/amoeba_water_box.key
@@ -6,7 +6,7 @@ openmp-threads 1
 ewald
 ewald-alpha 0.4
 pewald-alpha 0.5
-pme-grid 50 50 50 
+pme-grid 24 24 24 
 
 neighbor-list
 a-axis 18.643
diff --git a/examples/amoeba/dump.ubi.1 b/examples/amoeba/dump.ubi.1
deleted file mode 100644
index 743c5e68dc..0000000000
--- a/examples/amoeba/dump.ubi.1
+++ /dev/null
@@ -1,19492 +0,0 @@
-ITEM: TIMESTEP
-0
-ITEM: NUMBER OF ATOMS
-9737
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 5.4990000000000002e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 9.9631 5.60476 0.008413 6.29384 29.5246 19.0744
-2 2 9.59585 5.61686 40.5223 49.6095 -15.082 -19.7261
-3 2 8.19009 6.07902 40.3725 -38.3002 -36.0401 31.6494
-4 3 7.228 5.27674 40.5663 25.6537 34.3003 -15.2325
-5 4 9.24854 5.32486 0.671238 -4.4712 -3.37565 -7.28982
-6 4 10.3108 6.54317 0.309331 -11.8382 -28.5043 -8.77497
-7 4 10.7093 4.95217 0.170763 9.79439 -2.80927 4.02983
-8 4 10.3426 6.38567 40.0332 -19.5644 -29.2331 3.89265
-9 2 9.77742 4.13431 39.9813 -28.2245 -12.7597 2.79543
-10 2 9.48564 3.81758 38.4974 43.5672 -24.1926 -8.96475
-11 5 10.1176 2.11667 38.0047 -9.19737 11.9016 12.5734
-12 2 9.21456 1.10205 39.2112 31.2522 23.9396 11.6177
-13 4 8.99594 3.48122 40.5964 28.5446 19.8656 -13.413
-14 4 10.8136 3.75653 40.1807 -3.6049 4.77507 7.99264
-15 4 10.0744 4.47991 37.8007 -16.03 7.55553 14.4224
-16 4 8.42529 3.84402 38.2863 -20.8998 9.83371 -6.83213
-17 4 9.47601 1.46641 40.2263 -2.07893 -1.87234 0.341628
-18 4 9.53146 0.065851 39.1813 1.34892 -20.4385 -9.90461
-19 4 8.1577 1.22135 39.0727 -30.8502 -1.48556 -5.54631
-20 1 8.07565 7.408 40.3203 38.3461 4.68909 -14.5778
-21 2 6.84679 8.08521 40.1985 -59.0929 12.5985 8.76694
-22 2 6.18936 7.48414 38.9048 -11.7821 0.575019 41.3478
-23 3 6.7346 7.67531 37.8418 13.9355 0.826162 -41.115
-24 4 8.95137 7.92937 40.1018 -13.7432 5.12585 4.7357
-25 4 6.17099 7.78674 41.0889 17.7478 9.29385 -16.8634
-26 2 7.04543 9.68435 40.1788 6.06779 -36.4281 36.3417
-27 2 5.78315 10.5437 40.1541 10.0153 13.6856 -31.2349
-28 2 4.87823 10.4891 38.8981 8.0898 32.2503 -21.0798
-29 3 5.10035 11.2936 37.9551 -6.38068 -25.249 23.2549
-30 1 3.78765 9.69754 38.9447 7.74282 -10.5609 -2.0448
-31 4 7.77413 9.91905 39.4336 6.93206 10.4159 -38.5359
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-1871 4 12.5545 24.9939 34.7684 5.09589 5.85633 19.2997
-1872 6 43.7315 33.1816 24.4051 17.2004 -9.02075 24.8986
-1873 4 44.3591 33.0681 25.1678 -20.1541 -6.26738 -17.3644
-1874 4 44.1096 33.9146 23.9227 -1.6352 8.32092 -8.69406
-1875 6 6.97009 30.4077 7.13769 23.121 1.43384 34.0809
-1876 4 6.71282 29.9591 7.9596 7.06976 3.62274 -2.26904
-1877 4 6.20421 30.2819 6.61977 -27.9511 -2.76807 -27.2062
-1878 6 44.437 39.4145 21.7835 -9.43682 11.6365 -18.5611
-1879 4 43.878 39.1032 21.0489 1.92512 -11.9494 17.5009
-1880 4 44.878 40.1639 21.3648 8.44417 -6.89071 6.17346
-1881 6 1.1648 16.4475 24.9778 -2.61131 5.39938 13.1681
-1882 4 1.07525 17.0286 24.1819 -7.88043 -13.0173 22.3573
-1883 4 0.434843 16.5677 25.6378 18.4556 1.9359 -28.7216
-1884 6 8.16988 33.8361 10.6637 16.6829 23.9256 47.7562
-1885 4 8.49559 33.5478 9.83195 -4.50358 -22.2449 -29.7436
-1886 4 7.35799 33.4028 10.9227 -18.4601 -13.1254 -8.86092
-1887 6 45.3716 15.8699 40.491 -6.36942 -3.03704 -2.15917
-1888 4 44.5133 15.7719 40.0601 4.63234 -6.98635 -0.416374
-1889 4 45.243 16.6248 41.0649 5.7116 1.92459 5.42472
-1890 6 38.7776 4.29245 15.9056 11.0795 0.30753 4.41463
-1891 4 39.6766 4.00679 16.0952 1.69097 -2.92337 -3.33067
-1892 4 38.5504 4.73291 16.7401 -7.14778 -2.92142 -9.36231
-1893 6 21.0846 9.20759 23.9691 5.60032 -0.18462 4.18544
-1894 4 20.9445 8.65571 23.1711 -3.69603 16.8592 7.46004
-1895 4 20.5672 10.0363 23.9442 1.93643 -14.5945 -11.3561
-1896 6 6.46938 36.1391 20.0069 4.0004 4.10087 4.13062
-1897 4 5.99357 35.3124 19.8297 -2.3473 7.0562 -2.30419
-1898 4 7.3052 35.893 20.4098 -0.600933 -5.92452 -3.30983
-1899 6 17.7588 23.4635 11.2444 16.528 -28.2646 53.7307
-1900 4 16.9432 23.8548 11.0264 -32.805 26.4079 -23.7501
-1901 4 17.621 23.3206 12.2167 9.32529 -0.814156 -28.2078
-1902 6 2.23938 39.2705 23.5372 32.4488 -19.3396 -21.3039
-1903 4 2.96143 39.1072 24.212 -19.8533 -4.03587 -26.9428
-1904 4 2.57592 39.0525 22.6024 -11.4643 11.6849 46.2914
-1905 6 21.7189 10.3135 3.08585 -2.90529 19.7604 61.578
-1906 4 21.843 10.1221 2.19424 -0.974385 -17.6276 -55.1642
-1907 4 20.7734 10.4085 3.28686 2.80557 -4.86174 -11.6796
-1908 6 13.3371 37.6485 26.8148 34.7445 -2.08205 -3.58175
-1909 4 12.7942 37.01 27.2655 -5.666 -15.7112 8.11946
-1910 4 14.1995 37.1812 26.5945 -31.1056 12.6209 6.4215
-1911 6 45.679 9.86525 8.82671 -1.22844 -5.97168 -0.0165319
-1912 4 45.3204 9.57969 7.98479 1.29945 7.51218 -9.52666
-1913 4 45.2548 9.27624 9.44517 -6.37871 -3.09075 9.62419
-1914 6 39.8117 32.343 29.5858 -3.04799 14.0722 -9.88422
-1915 4 39.6223 31.4471 29.2796 3.58631 -7.81261 7.71305
-1916 4 40.3439 32.3214 30.3816 0.770365 -10.1242 2.16071
-1917 6 39.1301 32.1592 8.96473 45.9624 -7.76569 -23.2306
-1918 4 39.6852 32.0596 8.1252 -31.4186 4.60772 35.1501
-1919 4 38.2007 32.2042 8.75798 -9.66602 0.778467 -8.76952
-1920 6 29.7501 11.3103 40.3404 42.6438 -12.6008 -10.1865
-1921 4 29.0692 10.6634 40.5326 -1.99158 -8.72077 -0.363163
-1922 4 30.6164 10.7842 40.3158 -34.6338 15.486 -0.0451708
-1923 6 24.8345 19.8801 29.8412 -7.59088 37.7695 16.0848
-1924 4 24.9026 19.0378 30.268 -1.65451 -21.4471 9.48031
-1925 4 24.5694 20.5293 30.547 8.64688 -23.6335 -15.2845
-1926 6 50.0799 29.4689 2.86832 11.3398 7.37373 -14.0975
-1927 4 50.7937 29.3382 3.51213 -5.95266 6.62042 -8.33887
-1928 4 50.5172 29.4209 1.98721 -16.9062 -3.16045 21.5768
-1929 6 26.3158 13.2487 37.9516 44.6834 6.62304 1.7852
-1930 4 27.2667 13.2121 37.7291 -19.4356 -10.4808 -19.3263
-1931 4 26.4654 13.336 38.8817 -25.2145 10.5198 25.1195
-1932 6 24.3285 13.817 16.1492 -2.87417 -29.0242 -9.8062
-1933 4 24.8278 14.0306 16.9324 2.95884 13.8503 11.1204
-1934 4 24.1796 14.5912 15.6032 1.91347 13.6823 2.96602
-1935 6 21.9624 25.0824 8.00452 15.4008 12.078 14.6814
-1936 4 22.598 25.7039 7.58094 -6.50256 -15.9793 3.04336
-1937 4 22.4506 24.6482 8.74092 -7.92214 9.81208 -17.5113
-1938 6 50.1646 25.295 29.0323 7.20414 -13.325 -13.2678
-1939 4 50.9752 25.188 28.522 -3.46618 -9.57224 -11.582
-1940 4 50.4808 25.9292 29.6536 -4.58067 20.151 23.6328
-1941 6 23.186 6.81871 7.63171 8.52809 43.4321 -4.70249
-1942 4 24.005 7.36604 7.81791 -26.2659 -19.6382 -4.15731
-1943 4 22.4749 7.49932 7.50679 12.9101 -23.886 0.0924589
-1944 6 6.93738 5.85096 20.8328 -1.25739 23.0019 -5.42089
-1945 4 7.49016 6.65136 20.6793 -8.05782 -22.0664 2.33926
-1946 4 6.43567 5.73489 20.0135 6.68134 -11.6114 -0.0369962
-1947 6 25.4027 39.7503 23.9523 -6.31967 32.2782 -31.5462
-1948 4 25.6215 38.8259 24.0292 3.86532 -10.8289 -5.32001
-1949 4 25.5293 40.0494 22.9984 1.78505 -20.5244 33.6821
-1950 6 10.8465 30.682 2.12076 -14.9417 -4.95607 29.3443
-1951 4 9.91334 30.8811 2.27771 3.65307 -4.25506 9.47201
-1952 4 11.0492 31.2188 1.38489 10.4343 12.2811 -36.8692
-1953 6 23.0846 40.5263 40.0577 -14.1833 12.856 -13.2149
-1954 4 23.7732 40.7716 39.4116 -4.4893 -4.99974 3.24897
-1955 4 22.2685 41.0049 39.7737 14.5189 -12.3092 -2.05606
-1956 6 29.2062 28.3669 37.5673 -46.9973 46.4688 -26.4511
-1957 4 28.2092 28.447 37.3765 47.4284 -5.55714 9.99444
-1958 4 29.3363 27.5265 37.9547 9.31284 -31.0764 15.334
-1959 6 1.86163 12.1711 18.0765 -5.91003 5.49035 -5.71632
-1960 4 2.55659 11.9166 18.6527 25.6221 -14.4574 8.12849
-1961 4 1.26079 12.5379 18.7153 -20.6967 6.08864 -3.03965
-1962 6 35.8475 14.1052 8.57203 -21.6385 -0.893463 -33.3774
-1963 4 35.1968 13.4152 8.63145 -9.00219 -13.9675 31.2536
-1964 4 35.5915 14.3843 7.67264 23.8052 12.2531 2.11843
-1965 6 9.47935 39.8135 37.5891 59.0759 6.31763 -30.1219
-1966 4 10.4266 39.6693 37.2666 -35.8633 -8.68454 26.4626
-1967 4 9.26489 40.5592 37.0217 -20.4655 -4.29881 5.22341
-1968 6 3.55142 30.3339 19.2713 -4.86381 -1.52132 15.3498
-1969 4 4.33638 30.9045 19.2209 2.57405 -7.87202 3.73908
-1970 4 3.61239 29.7873 20.0935 6.99099 14.0083 -17.3235
-1971 6 36.3358 32.3745 17.56 -88.747 -21.2483 -18.3477
-1972 4 37.1123 32.7301 17.855 71.5568 29.0637 22.2427
-1973 4 36.4955 31.7908 16.8209 7.92507 -6.87638 -5.35096
-1974 6 22.0663 24.5107 41.4102 10.2987 16.3962 12.7497
-1975 4 21.8202 25.2352 0.099599 7.35269 -2.74787 -1.24985
-1976 4 21.4331 24.5495 40.7007 -15.7672 -0.145359 -12.6123
-1977 6 45.7559 15.6146 11.6534 9.54961 -0.52573 -11.8143
-1978 4 46.6616 15.9476 11.7359 -2.85604 3.39399 3.95489
-1979 4 45.8337 14.6574 11.6049 5.18085 -12.4794 -2.56515
-1980 6 22.3677 20.3608 16.0248 -8.43349 0.762232 -3.33301
-1981 4 21.8453 20.4382 16.8206 -16.1556 -9.64869 10.2413
-1982 4 23.0114 21.0388 16.1556 20.3116 20.3082 3.24798
-1983 6 25.8272 25.7408 18.9039 -4.38174 23.1082 -8.64826
-1984 4 25.2526 26.4897 18.6396 10.1677 -11.9346 2.39614
-1985 4 25.327 25.3554 19.6213 -1.60311 -10.6753 3.35926
-1986 6 35.3217 34.2027 33.2895 -15.2368 -41.9721 4.95923
-1987 4 35.4982 35.1152 33.2737 3.10328 43.0158 -1.14622
-1988 4 34.4946 34.1251 33.8 0.780353 -3.85018 -10.6306
-1989 6 39.2773 17.1161 17.3873 -13.1248 -32.2738 -8.05101
-1990 4 39.9918 17.6798 17.5739 28.094 23.6652 8.23643
-1991 4 38.688 17.6273 16.829 -11.1713 3.07886 5.75329
-1992 6 0.390078 14.9382 21.7871 11.1367 4.76555 -0.935352
-1993 4 54.4387 14.8735 21.5807 -4.47162 2.48431 -1.07762
-1994 4 0.539841 14.2564 22.4568 -0.558284 -6.24417 -4.29591
-1995 6 15.9777 23.2264 17.7728 8.65625 13.1041 -6.34263
-1996 4 15.4566 22.9884 16.9791 5.52796 1.00784 5.82867
-1997 4 16.2806 24.159 17.6616 -10.6082 -13.1932 5.11686
-1998 6 5.23931 11.1231 17.5575 35.8701 -10.5445 17.9772
-1999 4 4.9182 10.2425 17.6538 -30.0926 -10.858 -8.95801
-2000 4 6.0864 10.9521 18.0214 -7.64643 27.0942 -5.06777
-2001 6 9.32885 36.7248 13.2722 18.9931 -22.2768 -8.23823
-2002 4 9.60165 35.7781 13.2295 -3.69965 14.6724 -0.704445
-2003 4 9.76236 37.1699 12.5317 -7.58045 -2.70049 0.515103
-2004 6 25.4778 33.5648 0.584885 -10.5355 67.2754 -12.4068
-2005 4 25.5984 34.5208 0.879361 -11.6997 -30.6233 -9.64051
-2006 4 26.086 33.1118 1.1181 20.4991 -31.2317 29.3626
-2007 6 17.3118 24.383 31.3319 -1.28664 6.54307 -2.76395
-2008 4 17.7194 25.1777 30.9449 -5.40799 -4.17061 0.343513
-2009 4 16.6541 24.6578 31.9842 -4.89885 3.77294 -0.581941
-2010 6 50.5608 32.7082 27.7934 4.54158 -2.94952 -18.7634
-2011 4 50.7453 32.9177 28.6973 0.494052 11.2961 18.8161
-2012 4 49.6536 32.9735 27.676 -15.0266 -0.0998574 -2.84245
-2013 6 2.26734 37.236 16.1173 -6.42813 -12.7591 -21.9136
-2014 4 3.23226 37.3187 16.1136 -7.03488 -2.64717 4.42174
-2015 4 1.90002 37.4962 16.9584 8.86323 8.39289 12.7736
-2016 6 25.781 33.1953 8.40059 -29.5389 -21.3471 9.61313
-2017 4 24.912 33.1588 8.86731 13.6407 4.32372 -10.5279
-2018 4 25.7521 32.4014 7.84509 3.14784 4.30114 -1.53431
-2019 6 24.7803 7.83271 25.42 33.5144 32.018 13.9598
-2020 4 25.5535 8.29724 25.0002 -28.4293 -10.6828 16.5011
-2021 4 24.3491 7.42211 24.7041 -24.9556 -17.4551 -27.4815
-2022 6 44.0168 27.3303 21.5604 -2.1935 -26.0293 -25.9567
-2023 4 43.1804 27.7287 21.7105 -15.5436 25.6402 11.6584
-2024 4 43.7182 26.5374 21.0766 16.4483 6.01939 6.04345
-2025 6 20.8314 32.075 6.72772 34.1297 -23.9008 -4.85338
-2026 4 21.613 31.4679 6.7544 -19.7741 14.5872 -14.4381
-2027 4 20.6476 32.1788 7.6576 -7.69651 14.1485 11.3249
-2028 6 0.619789 26.0994 3.99415 -10.3518 14.1264 10.767
-2029 4 0.887335 25.4928 3.30986 5.36048 -13.1936 -7.97543
-2030 4 1.24971 25.9998 4.71308 0.85353 -1.82089 -1.56654
-2031 6 23.69 0.227417 22.8544 35.0871 1.11343 17.3571
-2032 4 23.3906 1.11513 23.0752 -8.28129 -2.57498 -6.74336
-2033 4 24.6181 0.214091 23.2237 -29.0994 -2.98435 -11.3486
-2034 6 35.6339 26.9438 6.46453 10.8918 50.3879 3.14258
-2035 4 36.2586 27.0344 7.19591 -3.09793 -24.7425 -0.485193
-2036 4 35.6905 27.8753 6.10871 -13.1004 -35.3011 6.52721
-2037 6 50.1792 7.09321 18.6927 -10.3798 0.485236 0.91939
-2038 4 50.7755 7.39768 17.9917 2.23399 -7.26744 -1.07457
-2039 4 49.6856 7.89728 18.8977 2.66313 1.30029 -2.34319
-2040 6 12.4725 14.8259 12.1994 -11.4238 -12.6169 14.8051
-2041 4 11.6664 14.488 12.6556 18.5487 5.78377 -7.93059
-2042 4 12.1518 15.362 11.4889 -6.75978 6.85562 -13.2996
-2043 6 52.4644 22.357 36.3266 1.29806 9.96622 10.4358
-2044 4 51.6029 21.898 36.3064 11.3287 0.910024 -15.7837
-2045 4 53.0734 22.0059 35.6434 -17.6122 -2.36697 5.80151
-2046 6 41.7741 11.4843 39.1248 -4.39753 -8.31887 -97.8346
-2047 4 42.1028 11.6824 39.9378 27.3537 17.7413 77.2645
-2048 4 42.4804 11.7867 38.4877 -22.5072 -9.73773 16.9601
-2049 6 13.8016 22.5118 39.1095 -61.9889 -17.7515 -30.6487
-2050 4 12.8197 22.2903 39.2632 45.6803 12.2331 1.0283
-2051 4 13.898 22.318 38.1378 10.5436 5.15112 27.5343
-2052 6 28.757 19.5278 21.8422 22.1809 -34.574 6.30338
-2053 4 29.5381 18.8977 21.7155 -30.335 22.4331 6.48321
-2054 4 28.5907 19.9346 20.9925 4.65837 4.37905 -10.6157
-2055 6 8.3499 21.6369 36.3971 -4.18721 -6.14707 -6.4426
-2056 4 8.67403 22.5346 36.3601 -3.60933 11.4321 4.1017
-2057 4 7.70004 21.5677 37.1222 1.54916 7.87236 -6.53046
-2058 6 39.9526 23.9745 15.2115 13.6309 -13.3423 -31.903
-2059 4 40.8439 23.5703 15.3899 -24.3155 14.8143 -11.3375
-2060 4 39.7878 23.9253 14.2154 4.70535 3.62281 36.021
-2061 6 8.1527 38.6897 22.5283 9.69445 13.3876 41.2978
-2062 4 7.76273 39.4363 22.0797 -11.7526 5.15604 -12.9046
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-2065 4 9.98954 19.7606 29.0198 -7.88942 -4.93169 1.40711
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-2067 6 36.8958 23.8215 41.8184 -11.2791 50.4956 -15.8947
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-2070 6 23.7844 40.6753 33.3645 25.4398 -8.90266 -26.6636
-2071 4 23.0047 40.9559 33.8219 -17.4738 3.31201 10.6553
-2072 4 23.8864 39.707 33.5122 -4.88896 17.7845 5.86364
-2073 6 4.67086 19.2968 35.4027 23.2175 14.2952 24.1117
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-2077 4 9.17249 24.8577 10.8042 5.18757 -1.88658 7.00696
-2078 4 8.69489 26.2739 10.5541 4.04726 3.8113 4.64502
-2079 6 27.2856 22.4903 13.6084 -4.27813 -9.26261 -11.4963
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-2082 6 41.0369 18.7679 23.2817 21.3973 -17.1333 -11.6606
-2083 4 40.4805 18.1775 22.7581 -1.93352 7.79722 7.02989
-2084 4 40.5302 19.4817 23.6332 -16.07 12.1618 6.58845
-2085 6 46.4867 28.3511 20.139 19.5633 -2.73425 79.1757
-2086 4 45.7489 28.0125 20.7058 1.11057 9.83041 -23.9354
-2087 4 47.2126 28.3766 20.859 -22.6454 6.05643 -47.0217
-2088 6 14.8422 15.3983 30.0672 9.57922 -13.7488 21.5316
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-2090 4 14.4223 14.5569 30.327 1.67929 11.6926 7.32181
-2091 6 23.5155 24.7614 35.2027 10.8097 10.1661 11.7756
-2092 4 22.8249 25.3921 35.4883 8.74662 -8.07224 -2.50931
-2093 4 24.264 24.8574 35.8273 -14.1502 1.20627 0.95778
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-2095 4 20.1199 25.09 27.9887 -7.53461 -31.417 18.3002
-2096 4 18.948 24.2479 28.615 8.77669 -1.27719 -1.90381
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-2101 4 37.3097 13.1608 8.47894 48.7672 -25.4087 1.47773
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-2103 6 46.9352 18.181 8.45984 -29.3266 9.95329 16.0714
-2104 4 46.1825 17.5598 8.49993 9.84889 1.25457 2.04897
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-2108 4 11.7607 13.9013 8.99546 -12.5287 13.781 2.06755
-2109 6 34.3902 5.43491 14.0826 12.6346 -17.837 -1.14204
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-2111 4 34.3397 4.58795 13.6148 -10.7305 -5.41844 9.88093
-2112 6 0.19016 0.223418 22.9526 3.77382 -24.7853 -3.01602
-2113 4 0.21308 41.6498 22.1069 2.59646 7.80057 12.2766
-2114 4 54.882 1.08863 22.7473 -12.4607 27.7599 -7.08256
-2115 6 40.9349 30.5562 37.8906 -27.573 -19.5948 34.9696
-2116 4 40.0494 30.8463 38.2359 23.4276 0.414778 -20.0189
-2117 4 41.1198 29.7844 38.4793 13.2677 19.1991 -19.1849
-2118 6 16.6358 17.3088 12.6818 26.7235 26.3695 -9.20965
-2119 4 16.2617 16.4703 12.4231 -8.92935 -8.7699 -0.695474
-2120 4 17.0088 17.6771 11.8494 -7.35458 -7.68048 15.4997
-2121 6 29.681 5.43286 24.7605 9.99716 1.48249 -7.0405
-2122 4 30.3348 5.91815 24.2382 -0.696307 0.629534 -2.6419
-2123 4 30.0075 5.55596 25.6632 -4.07672 -1.78023 1.29455
-2124 6 49.8902 0.287541 27.2058 21.9743 -13.7053 4.20571
-2125 4 49.8511 0.519591 26.2742 -5.37584 5.48457 -4.26768
-2126 4 50.7946 41.8257 27.2858 -12.157 4.98657 1.57708
-2127 6 31.2412 31.7366 15.2127 13.4193 29.9729 -4.01619
-2128 4 31.644 30.8863 15.3566 3.05611 -13.2507 6.82249
-2129 4 31.9953 32.37 15.1128 -22.0385 -12.9049 3.52444
-2130 6 35.7903 24.1511 16.9464 13.6459 1.10276 -6.74723
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-9645 6 6.91312 35.9708 14.3252 -31.0555 -15.8542 22.3873
-9646 4 7.60399 36.2341 13.7609 26.7748 16.1612 -20.4248
-9647 4 7.14109 35.0698 14.5861 -2.88708 -0.858877 1.78829
-9648 6 45.5543 7.568 29.1737 -25.5302 -4.16762 -2.13202
-9649 4 44.8976 7.53234 28.4293 19.2773 0.699039 20.3251
-9650 4 45.0852 7.16669 29.9393 6.23602 2.26061 -10.7804
-9651 6 31.3622 20.562 31.6184 9.65463 4.63597 0.319717
-9652 4 31.8498 21.4034 31.7895 1.14978 -23.5084 -11.6884
-9653 4 31.8627 19.9392 31.0494 0.180852 16.2895 10.8054
-9654 6 43.0328 31.1512 10.3804 -22.1718 15.2565 33.5805
-9655 4 42.075 30.8844 10.4741 26.7443 4.92622 -3.29861
-9656 4 43.2631 31.5811 11.2548 -4.68507 -19.1463 -31.4268
-9657 6 50.935 25.5526 12.6381 -53.0362 -11.2381 37.5759
-9658 4 50.8444 26.3707 12.1889 6.26198 32.0523 -21.5557
-9659 4 51.7606 25.1556 12.4927 46.8244 -9.35474 -8.90879
-9660 6 29.329 2.97736 3.64421 22.5456 -43.1143 -6.52899
-9661 4 29.5843 3.84773 3.82541 15.3974 46.6652 11.4603
-9662 4 28.3975 3.01514 3.57252 -35.3193 1.84796 -10.7817
-9663 6 53.9306 32.0952 20.3602 -26.044 3.42844 6.98601
-9664 4 54.8587 32.2554 20.2589 13.6369 -3.90514 -8.57062
-9665 4 53.586 31.7345 19.5218 3.48091 2.50952 8.05406
-9666 6 41.7156 29.5544 6.48768 19.5894 27.0766 -19.1548
-9667 4 40.8143 29.536 6.19581 -21.1406 0.0261655 0.681639
-9668 4 42.121 30.2839 5.93213 -7.9284 -21.0777 21.5612
-9669 6 37.8354 24.5725 39.3073 -0.786614 -2.83003 -8.48557
-9670 4 37.3057 24.1981 38.5867 -0.305281 2.91934 11.1175
-9671 4 37.4479 24.2715 40.1417 -1.64355 1.86967 -5.36783
-9672 6 46.558 27.5785 23.289 -39.9634 -64.6481 11.0379
-9673 4 46.4646 27.3918 24.2576 6.74558 16.0433 -18.2165
-9674 4 45.9199 26.8188 22.9475 37.5572 46.869 6.09964
-9675 6 9.22773 27.2022 8.33468 -36.26 12.7871 28.7267
-9676 4 8.91275 27.6129 9.1801 5.62558 -9.89589 -23.2096
-9677 4 10.1414 27.0456 8.46037 35.2783 -3.07459 2.5747
-9678 6 36.0491 34.1608 13.9867 7.26402 -14.0442 8.68546
-9679 4 35.9913 33.1738 14.0461 -7.39622 22.1346 -4.41017
-9680 4 36.7548 34.3393 13.3524 -0.0889916 -4.95725 -2.25698
-9681 6 51.6742 14.4867 12.321 25.1613 25.5512 -24.4042
-9682 4 52.0989 14.4284 11.4335 -6.19684 -3.38259 22.4379
-9683 4 51.9807 15.3554 12.6493 -12.3863 -19.4348 1.31199
-9684 6 15.2583 19.6409 32.4144 29.0083 -20.2623 -33.8133
-9685 4 15.2558 19.2688 31.4922 3.04968 7.12699 22.6875
-9686 4 14.3622 19.8256 32.5802 -41.1763 4.86179 8.56209
-9687 6 27.6812 24.6569 38.3606 -19.0318 -31.8029 -32.3422
-9688 4 27.9736 25.1472 39.0974 14.6808 26.4307 29.745
-9689 4 28.3717 24.6185 37.6939 9.13491 6.22605 4.36089
-9690 6 37.5205 9.26898 13.6241 11.458 -4.07639 -2.41324
-9691 4 37.986 8.73412 14.2818 -4.17908 -1.66932 4.91722
-9692 4 37.422 10.1332 14.0472 -5.80925 -1.58022 -1.38856
-9693 6 20.8962 33.2419 26.2614 5.37543 12.855 -2.41316
-9694 4 21.3204 33.4412 27.1125 -5.30181 -3.15861 -4.46659
-9695 4 20.9369 32.3076 26.1263 8.87353 -20.0108 1.20924
-9696 6 6.59104 13.9455 35.2329 -26.8274 -4.60486 4.58094
-9697 4 6.38745 12.9897 35.2457 11.7642 5.99643 -3.17645
-9698 4 7.53507 14.0926 35.2395 12.5421 -8.77428 2.26249
-9699 6 10.0726 7.48467 6.8792 2.12641 6.95589 -11.9404
-9700 4 9.21804 7.15917 6.5645 -4.80657 -1.75614 5.47812
-9701 4 10.1222 8.42177 6.5916 5.16955 -15.159 7.51812
-9702 6 31.1977 5.95154 11.4339 24.7603 28.3677 15.6689
-9703 4 31.4296 6.16733 12.4018 -4.97657 -8.97631 -41.3224
-9704 4 31.9131 6.32779 10.8565 -11.9651 -11.6794 24.5691
-9705 6 12.1328 3.85103 35.2933 -10.0815 -12.0493 27.5499
-9706 4 12.7851 4.21657 34.7189 20.4312 8.87509 -12.0205
-9707 4 12.5123 3.89786 36.1903 -2.36263 6.36147 -16.6701
-9708 6 5.35168 6.07805 27.6549 3.96089 -18.0524 46.6648
-9709 4 5.01336 6.85569 28.0965 2.16186 8.49085 15.9688
-9710 4 5.1377 6.25223 26.7855 -7.5711 11.2001 -66.4514
-9711 6 13.1382 33.574 1.68419 20.6109 34.6607 2.95503
-9712 4 12.5953 33.0967 1.0817 -13.6453 -8.09858 -18.4215
-9713 4 13.3822 34.4502 1.26439 -11.0211 -27.5174 16.1165
-9714 6 44.6427 10.3996 29.0359 8.91116 23.4714 -13.18
-9715 4 44.4953 9.45294 29.0952 0.434286 -4.87704 -7.20081
-9716 4 44.1618 10.7755 28.2587 -0.00111917 -13.6507 16.636
-9717 6 9.15295 24.5944 6.37753 4.35763 15.0755 22.3214
-9718 4 8.87327 24.2546 5.53613 0.42871 5.14079 -20.2862
-9719 4 9.64462 25.4438 6.24707 -3.48643 -17.4971 -5.55606
-9720 6 52.5676 27.2719 21.6547 -2.39965 -30.061 -11.5856
-9721 4 52.5233 26.307 21.7841 0.332471 11.3908 13.792
-9722 4 52.7558 27.2791 20.7178 5.02488 16.4903 -8.77251
-9723 6 7.3066 16.9604 33.5537 -1.04195 2.49046 -7.43677
-9724 4 7.33543 17.7138 32.943 1.81348 -0.803559 0.920864
-9725 4 6.38938 16.6816 33.595 -7.62852 -0.129201 -7.36731
-9726 6 43.922 25.2186 7.97522 -0.776236 -10.551 19.3716
-9727 4 43.2647 24.8119 8.58447 10.2741 2.86697 -16.6436
-9728 4 43.4353 25.9147 7.53069 -5.46224 6.25576 -5.43654
-9729 6 2.0869 27.1165 13.6049 -6.62274 17.6596 -9.16822
-9730 4 2.19606 26.2295 13.9488 0.235583 -10.4047 3.43352
-9731 4 2.56841 27.1544 12.7597 2.10867 -4.70259 8.20201
-9732 6 37.3318 18.2771 2.1863 -11.4974 3.81579 3.71073
-9733 4 37.5653 17.6745 1.47223 -1.7687 -9.97531 1.83125
-9734 4 36.746 18.9091 1.7765 -5.93566 5.03593 -3.95155
-9735 6 24.9999 10.057 0.434977 -12.0635 -2.74649 0.799886
-9736 4 24.3308 10.4048 41.7106 3.78591 -9.33137 12.164
-9737 4 24.5954 9.37599 1.02184 5.69483 17.6459 -16.041
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-9737
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 5.4990000000000002e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 9.97007 5.59928 0.0158605 6.82717 25.1566 0.173859
-2 2 9.62356 5.56404 40.5109 2.42388 15.8202 -17.9785
-3 2 8.17494 6.05177 40.4142 55.7411 37.9916 -4.02595
-4 3 7.24177 5.30408 40.552 -31.6102 -16.3698 1.50252
-5 4 9.18703 5.26911 0.576869 6.09491 -0.0281501 2.37507
-6 4 10.258 6.55078 0.333037 -13.6694 -25.1619 -9.93433
-7 4 10.7495 5.00053 0.227298 4.73684 -5.2578 1.97242
-8 4 10.3453 6.24708 39.9044 -16.4644 -11.4072 20.4818
-9 2 9.76873 4.13927 39.9675 -11.4588 -40.6165 34.779
-10 2 9.50273 3.78744 38.4932 15.666 28.6261 8.68394
-11 5 10.1133 2.12508 38.0108 0.295651 13.5297 3.11239
-12 2 9.21855 1.10832 39.2168 14.7368 7.58368 -1.20954
-13 4 9.08721 3.4839 40.6484 10.5431 15.7462 -21.5186
-14 4 10.7894 3.80905 40.2705 3.27862 -1.66199 -9.78219
-15 4 9.96352 4.6291 37.9056 6.4614 -19.967 -0.497951
-16 4 8.45197 3.92389 38.2658 -20.9649 -8.28542 -1.62155
-17 4 9.45855 1.42591 40.2577 0.123087 -4.74543 -3.47868
-18 4 9.48787 0.0601841 39.0477 5.23249 -11.9374 1.58081
-19 4 8.1518 1.18086 39.043 -21.148 5.31153 -2.14239
-20 1 8.09229 7.41048 40.3029 -14.2332 10.7223 -5.89196
-21 2 6.79937 8.10304 40.1889 5.24089 -19.8495 27.4218
-22 2 6.18195 7.49232 38.9365 0.114954 6.75236 -38.7125
-23 3 6.7427 7.67352 37.8124 -12.8129 -5.94191 21.2876
-24 4 8.91546 8.03754 40.1502 -4.33809 -15.705 2.93584
-25 4 6.18636 7.83053 41.1247 8.71228 4.86543 -21.2479
-26 2 7.05427 9.64124 40.1755 -39.1485 4.05492 14.7867
-27 2 5.78354 10.5475 40.1236 1.30256 17.7056 10.1762
-28 2 4.88546 10.5193 38.8862 -3.79578 -25.0164 33.8013
-29 3 5.09523 11.2746 37.9701 4.75276 20.2207 -26.2166
-30 1 3.8145 9.69296 38.9578 -10.6259 3.8922 -22.0733
-31 4 7.59986 9.93872 39.279 22.1314 0.316188 -7.87442
-32 4 7.59095 9.90263 41.1476 2.09094 2.02455 -19.3111
-33 4 6.10317 11.6308 40.2015 3.5236 -15.0099 -9.27626
-34 4 5.16114 10.4864 41.0336 -3.30627 -13.4665 3.57605
-35 4 3.54863 9.07856 39.7488 8.69916 3.95403 -0.745788
-36 4 3.18874 9.68238 38.1158 12.5738 1.24403 17.0425
-37 1 5.02604 6.79083 39.0278 7.4524 -0.797845 -45.9123
-38 2 4.17847 6.29332 37.9221 -3.7942 -15.2224 -3.95324
-39 2 2.69747 6.67222 38.2029 32.4064 16.6491 21.8024
-40 3 2.47317 7.27763 39.2627 -13.9875 -5.03172 -5.20453
-41 4 4.49693 6.75941 39.8611 -16.5463 3.77927 46.4214
-42 4 4.45927 6.7815 36.9606 1.68834 7.22657 1.16434
-43 2 4.32357 4.73766 37.6872 -14.444 16.6417 -7.09057
-44 2 3.62009 3.87951 38.7772 14.6644 -34.8859 1.43809
-45 2 5.79989 4.34797 37.5209 14.6689 -37.6664 -23.8861
-46 2 3.73665 2.34984 38.4383 -15.0607 27.3941 -9.62179
-47 4 3.8042 4.58537 36.6865 5.44811 -8.07725 9.84866
-48 4 2.54132 4.09064 38.8487 -7.82462 7.38089 1.0406
-49 4 4.05844 4.00808 39.8052 -1.99007 7.91776 -7.51683
-50 4 6.34139 4.39198 38.494 2.7915 9.59572 -3.8015
-51 4 6.26587 4.94741 36.6895 -0.816692 -0.0793993 15.4171
-52 4 5.96503 3.2496 37.1567 -11.5696 29.092 9.48874
-53 4 3.39623 2.18998 37.357 4.41378 -5.40883 18.8177
-54 4 3.12239 1.76276 39.1489 -5.35757 -4.6989 -2.16583
-55 4 4.76682 2.00075 38.5743 10.6291 -5.64517 -2.52342
-56 1 1.71265 6.3536 37.3575 -33.5913 -12.5481 -9.77554
-57 2 0.284755 6.62158 37.6816 12.6554 33.7668 -4.20076
-58 2 54.3822 5.43344 37.3699 -27.7691 3.87457 8.29319
-59 3 54.7838 4.49252 36.6867 3.01204 -3.04336 -3.37779
-60 4 1.82497 5.72672 36.5372 4.10411 3.68048 5.38879
-61 4 0.194803 6.88576 38.7694 2.48378 -12.979 2.09758
-62 2 54.7189 7.90551 36.9466 -7.72609 -12.13 5.61678
-63 2 0.656639 9.069 36.6919 -2.01357 8.03554 13.9604
-64 2 1.52683 9.2194 35.5966 7.55435 5.75852 -14.6577
-65 2 0.515029 10.1503 37.577 28.0972 23.5099 -14.6501
-66 2 2.25128 10.4257 35.3726 -4.96866 -39.5758 -10.6477
-67 2 1.27413 11.3326 37.3973 2.53894 16.486 1.64204
-68 2 2.1477 11.4375 36.2812 10.2448 65.1187 39.3263
-69 4 53.8018 8.25583 37.5371 13.1335 -2.90056 -11.9634
-70 4 54.3208 7.62968 35.9579 -2.73912 -6.0948 -8.85904
-71 4 1.62786 8.40831 34.848 -1.08621 1.70246 3.68663
-72 4 54.8519 10.113 38.4282 -15.3846 -1.92761 17.9785
-73 4 2.932 10.5406 34.5118 -0.192368 -3.19302 0.526177
-74 4 1.1987 12.2443 38.1226 0.692592 -32.2473 -20.0357
-75 4 2.79857 12.4271 36.2097 -23.9561 -41.0367 -3.09354
-76 1 53.0712 5.5328 37.7893 -5.57771 32.7805 23.2413
-77 2 51.973 4.62909 37.5111 5.69369 -27.8287 -42.174
-78 2 50.7933 5.44178 36.9635 6.83138 2.9595 14.8019
-79 3 50.2601 6.28483 37.7029 -2.00888 -3.43203 -15.9694
-80 4 52.7232 6.34215 38.4237 19.8206 -30.3225 -23.0649
-81 4 52.294 3.8899 36.6472 -5.7065 17.91 27.0613
-82 2 51.558 3.79481 38.7755 -4.51595 7.33433 1.21121
-83 2 50.3828 2.83682 38.5018 -9.13901 -44.4412 -29.5986
-84 2 52.8166 3.00155 39.2294 -15.7012 -7.04664 11.9409
-85 4 51.1774 4.47766 39.5861 12.1653 -0.853429 -2.8896
-86 4 50.5215 2.15128 37.5875 8.57056 17.9281 16.1392
-87 4 49.4053 3.30815 38.2892 0.50336 12.9055 3.57196
-88 4 50.1645 2.10956 39.3273 7.20165 10.7054 2.61524
-89 4 53.3305 3.56036 40.0335 2.85201 1.25263 3.90533
-90 4 53.556 2.88446 38.4204 4.77396 -6.45058 -3.13498
-91 4 52.5519 1.98529 39.6413 5.25091 8.27159 -2.68354
-92 1 50.4114 5.20625 35.6841 -20.1476 8.87025 -3.50293
-93 2 49.1688 5.73971 35.0966 -28.9774 8.99335 -1.66554
-94 2 48.0726 4.67952 35.3573 13.5632 -27.7837 -20.7653
-95 3 48.2724 3.51151 34.9309 -12.9152 20.0019 12.3092
-96 4 50.758 4.377 35.1895 1.67728 -2.63512 -1.50997
-97 4 48.8371 6.69602 35.5973 10.748 -7.18216 5.66994
-98 2 49.2038 6.04752 33.5367 10.0422 21.5226 29.5984
-99 2 47.9776 6.84135 32.9981 5.60977 17.6728 -19.5296
-100 2 48.06 7.31101 31.4919 41.3779 8.51018 8.58065
-101 2 48.2223 6.22581 30.3803 10.2277 10.7815 -8.37061
-102 1 48.1882 6.76889 29.0124 -44.0668 -20.3552 -6.98541
-103 4 49.2392 5.11894 32.9842 10.5057 -23.1259 -12.3022
-104 4 50.1653 6.62923 33.3927 -11.345 -5.02104 -10.4632
-105 4 47.825 7.77207 33.6051 2.48464 -5.23088 2.05035
-106 4 47.0343 6.2773 33.0942 -1.95432 -7.79908 6.21428
-107 4 48.9189 8.07819 31.4105 -13.7973 -19.6161 -0.159439
-108 4 47.1832 7.92091 31.2683 -17.7289 5.61577 -2.96622
-109 4 47.3306 5.536 30.4593 16.0468 -5.76301 1.4082
-110 4 49.2642 5.74618 30.4425 -24.8663 -4.45667 9.08666
-111 4 48.9827 7.28362 28.7526 29.3958 17.558 -6.10605
-112 4 47.3901 7.43056 28.8463 17.4375 -26.0151 1.0329
-113 4 48.1308 5.99149 28.2967 -4.23626 26.2635 18.8845
-114 1 46.923 5.03715 35.9679 -17.5656 23.7329 15.0201
-115 2 45.6707 4.26397 36.0383 7.41887 0.1342 36.2715
-116 2 44.9083 4.3955 34.7419 -9.99807 18.7078 -56.0122
-117 3 45.3082 5.1515 33.8118 -11.5681 -21.3087 27.1246
-118 4 46.8218 5.98238 36.4144 8.23522 -16.4135 -11.8728
-119 4 45.8989 3.17264 36.1884 2.80321 2.94058 -5.13324
-120 2 44.7401 4.70263 37.2808 -1.60464 -36.3649 -20.2774
-121 3 44.4616 6.07663 37.208 27.8602 32.4116 16.0792
-122 2 45.244 4.25605 38.6868 21.6281 49.2853 -20.5016
-123 4 43.7497 4.17807 37.1099 13.0537 7.54308 5.65065
-124 4 45.2592 6.57873 37.5303 -28.9412 -17.1189 -11.5145
-125 4 45.9129 5.11546 39.1089 -19.7485 -23.953 -1.10378
-126 4 45.8752 3.36487 38.6536 3.71139 -12.8851 -1.61893
-127 4 44.3595 4.03827 39.3021 -3.33201 1.23649 16.0156
-128 1 43.7613 3.66416 34.5997 13.2589 -16.0433 44.4251
-129 2 42.7828 3.62815 33.5465 18.9204 -1.21878 -42.6601
-130 2 41.7763 4.78741 33.7016 8.26701 -3.22526 52.4496
-131 3 41.2647 5.35582 32.7525 -2.05798 3.57411 -28.7638
-132 4 43.4932 3.04471 35.4154 4.99312 14.665 -20.8764
-133 4 43.36 3.79542 32.5266 -17.2288 -0.741434 30.8189
-134 2 42.0901 2.2209 33.4572 -3.06831 -30.079 -8.91003
-135 2 42.9343 0.899345 33.7586 6.86735 -2.69949 -8.81151
-136 2 42.2038 41.463 33.3849 1.50493 16.9918 14.9247
-137 2 44.2499 0.864187 32.9361 47.2855 12.5868 41.6398
-138 4 41.5678 2.05281 32.481 6.79941 12.0418 -2.16148
-139 4 41.2531 2.16469 34.1657 -6.29243 10.0771 8.19014
-140 4 43.198 0.869694 34.8519 -1.4112 0.953999 -4.44245
-141 4 42.8702 40.5903 33.6002 -4.10478 0.398246 -9.68788
-142 4 41.7896 41.4589 32.3582 7.27854 -3.68783 -7.38435
-143 4 41.3262 41.3063 34.0224 -6.75638 1.39507 6.42691
-144 4 44.0947 0.829251 31.8728 -5.75954 4.64229 -28.5029
-145 4 44.9396 41.8855 33.1737 -20.9549 12.1515 -1.19165
-146 4 44.9309 1.76601 33.2059 -22.5069 -20.3291 -10.4095
-147 1 41.5145 5.2236 34.9901 10.2672 4.08625 -51.0356
-148 2 40.6676 6.35891 35.268 -24.1778 -10.7223 -7.79527
-149 2 41.3691 7.72376 35.0974 2.95483 13.7574 -3.11119
-150 3 40.6975 8.75349 34.8431 -2.15612 -12.5202 3.44484
-151 4 41.8176 4.64617 35.7553 2.04542 -7.36824 24.1106
-152 4 39.8621 6.3427 34.4551 10.5786 9.41727 7.44594
-153 2 39.8405 6.1283 36.5756 19.8539 -2.67173 26.8296
-154 3 40.7601 5.89106 37.6735 -0.128972 20.3018 -14.678
-155 2 38.9248 4.89402 36.5497 -24.3083 -6.19306 -11.8519
-156 4 39.228 7.01129 36.8511 -0.372961 8.24506 -6.20484
-157 4 41.1549 6.75425 37.8536 -4.13097 -9.7211 -3.01543
-158 4 38.1722 4.94482 35.71 1.05658 9.14576 13.4136
-159 4 38.3953 4.71355 37.5213 -1.28546 9.2328 -6.30902
-160 4 39.3771 3.92967 36.3433 23.1336 -11.0543 -1.24287
-161 1 42.7302 7.8059 35.1562 3.49276 1.34371 4.78693
-162 2 43.5269 8.99303 34.9539 -8.19772 -21.7996 13.9087
-163 2 44.4646 9.39471 36.0778 41.0762 49.5413 -62.5687
-164 3 45.3993 10.2183 35.7654 -29.643 -36.0587 21.7786
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-1872 6 43.7301 33.1781 24.4042 -1.93578 -20.5981 16.0744
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-1875 6 6.9686 30.4099 7.14637 29.0056 7.39031 21.9321
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-1881 6 1.18424 16.4398 24.9903 -32.4903 25.5998 2.59769
-1882 4 0.976951 16.9992 24.2076 17.4753 -17.2203 8.72915
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-1884 6 8.17355 33.8284 10.6836 -2.7688 -6.92624 14.1509
-1885 4 8.34263 33.4451 9.83813 20.7133 -1.8248 -25.0865
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-1887 6 45.3734 15.866 40.492 8.57481 -12.1553 -4.93844
-1888 4 44.519 15.6937 40.0698 -0.240559 4.546 7.41406
-1889 4 45.2892 16.6061 41.0987 -5.95018 0.957053 0.609678
-1890 6 38.79 4.28815 15.8976 0.37918 -2.10791 -10.8791
-1891 4 39.6838 3.98516 16.099 -1.14178 2.00828 6.51653
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-1893 6 21.0946 9.20757 23.9781 -15.5567 7.8487 -28.256
-1894 4 20.9171 8.74785 23.1381 12.0597 -4.77706 12.6228
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-1896 6 6.47513 36.1489 20.0112 1.62078 -0.443995 1.26518
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-1899 6 17.7466 23.4563 11.2529 28.5847 -29.2717 26.027
-1900 4 17.0283 23.9723 10.9251 -27.3158 17.875 -1.49359
-1901 4 17.6201 23.2782 12.2162 -8.22502 9.28058 -23.7318
-1902 6 2.23619 39.2644 23.5388 49.8561 -28.1857 -22.6679
-1903 4 2.97831 38.9599 24.1359 -27.9038 8.524 -11.8523
-1904 4 2.61824 39.0932 22.6246 -22.7997 11.7085 33.9524
-1905 6 21.7216 10.3211 3.08421 -18.2449 14.4951 30.0936
-1906 4 21.8041 10.0076 2.215 15.0715 -18.3252 -42.7176
-1907 4 20.7597 10.3501 3.18369 2.1836 1.89441 6.77029
-1908 6 13.3346 37.6456 26.8309 31.2085 -13.7023 -2.95714
-1909 4 12.8405 36.9633 27.2803 -9.16641 -7.21061 8.74396
-1910 4 14.167 37.1703 26.5501 -23.1686 18.0804 4.61389
-1911 6 45.6739 9.85296 8.82966 10.4005 6.57186 1.33947
-1912 4 45.3411 9.70411 7.93855 -5.0879 -2.60549 -0.62074
-1913 4 45.1871 9.30295 9.44221 -8.90854 -6.98805 -1.17873
-1914 6 39.813 32.3454 29.581 6.89703 -12.1014 5.95535
-1915 4 39.6485 31.4219 29.3549 -7.08038 -1.01192 -10.7476
-1916 4 40.3223 32.2375 30.3827 0.600223 8.34958 5.32896
-1917 6 39.1399 32.1558 8.97291 22.8595 -6.45003 -40.3239
-1918 4 39.6086 32.0592 8.09926 -10.5081 2.64219 35.3633
-1919 4 38.2198 32.2158 8.71089 -7.955 1.72328 8.07951
-1920 6 29.7568 11.3071 40.3305 36.1908 -28.2332 -10.1569
-1921 4 29.0987 10.6276 40.5022 -6.8613 -0.261357 1.73371
-1922 4 30.5966 10.7518 40.2867 -25.0211 23.0598 -1.19829
-1923 6 24.8367 19.8778 29.8512 -3.76004 22.8831 22.3698
-1924 4 24.8428 19.0032 30.2276 -1.20959 -17.1847 2.11456
-1925 4 24.5914 20.4528 30.618 6.24059 -13.3215 -18.0816
-1926 6 50.0702 29.4819 2.87168 7.70946 6.50978 -10.1722
-1927 4 50.8345 29.4231 3.46787 -5.92296 0.441099 -8.02421
-1928 4 50.4135 29.3271 1.96617 -11.3825 0.248157 19.2026
-1929 6 26.3309 13.2577 37.9673 -13.8105 -3.9786 -34.6653
-1930 4 27.2227 13.0528 37.6163 -4.21147 3.58808 27.148
-1931 4 26.2568 13.475 38.8976 18.37 3.27206 13.6317
-1932 6 24.3356 13.8068 16.1475 3.59325 -0.347239 -0.208698
-1933 4 24.7367 14.1162 16.9522 4.68271 -6.41054 14.6744
-1934 4 24.1923 14.631 15.6832 -6.43367 3.48529 -13.6665
-1935 6 21.9593 25.0956 8.01078 27.9223 3.76027 7.52529
-1936 4 22.6404 25.6041 7.51239 -14.7718 -5.75747 5.32796
-1937 4 22.4795 24.6555 8.71494 -11.0917 7.59151 -10.9937
-1938 6 50.1732 25.2931 29.034 -22.8769 -27.0861 -14.4889
-1939 4 50.9231 25.1249 28.4453 9.52927 7.92169 5.9345
-1940 4 50.3853 25.9631 29.6741 16.3661 14.9722 8.20298
-1941 6 23.1854 6.82331 7.6223 5.22953 23.7057 -4.54178
-1942 4 23.9785 7.3899 7.84298 -26.8007 -12.7469 -6.01791
-1943 4 22.4118 7.42329 7.468 18.2581 -13.076 4.30509
-1944 6 6.92213 5.8571 20.8332 2.72627 6.95854 -11.5419
-1945 4 7.54915 6.58218 20.6217 -11.8273 -13.0803 1.39721
-1946 4 6.56012 5.53917 19.9848 5.57208 -2.46181 7.62025
-1947 6 25.395 39.7583 23.949 6.36773 8.3837 -46.9746
-1948 4 25.6324 38.8356 24.0083 0.522678 -6.92882 12.1803
-1949 4 25.626 39.9451 22.9935 -8.38215 2.07882 31.2615
-1950 6 10.8464 30.695 2.12273 2.92699 -11.4721 29.0623
-1951 4 9.93667 30.8598 2.41274 2.41412 3.42254 -4.79395
-1952 4 11.0072 31.0743 1.26994 -5.60296 10.8359 -22.248
-1953 6 23.0784 40.5299 40.0517 -12.8303 7.3127 -19.6888
-1954 4 23.7801 40.7079 39.3995 -2.98216 -3.06267 5.67195
-1955 4 22.2752 40.9489 39.6621 13.0026 -6.04267 8.58422
-1956 6 29.2116 28.3822 37.564 -38.7174 33.0362 -17.1388
-1957 4 28.2182 28.3913 37.3962 39.4392 -4.09178 7.25715
-1958 4 29.4217 27.5495 37.9564 8.20519 -19.4736 9.10227
-1959 6 1.867 12.1738 18.0852 -6.50713 5.08339 -35.4355
-1960 4 2.57398 11.838 18.6163 6.10024 -5.16113 22.8519
-1961 4 1.13063 12.5086 18.5994 -2.48645 -2.83143 13.3981
-1962 6 35.8305 14.0949 8.56039 26.0881 18.3061 13.156
-1963 4 35.1714 13.4739 8.88749 -16.8661 -4.96187 -13.4504
-1964 4 35.7684 14.4109 7.636 -16.9096 -16.2229 2.78164
-1965 6 9.49198 39.8165 37.5846 25.5398 -19.6342 8.10058
-1966 4 10.4488 39.5668 37.3792 -35.3087 19.1509 -1.98674
-1967 4 9.11285 40.4907 37.0027 15.1686 -3.88151 -5.41116
-1968 6 3.54864 30.3444 19.2746 19.2588 -4.84534 25.5649
-1969 4 4.39288 30.8221 19.2218 -5.35887 2.33403 -8.35831
-1970 4 3.69938 29.8 20.0823 -8.98886 6.07327 -15.723
-1971 6 36.3172 32.3761 17.5568 -52.716 -14.5505 -10.7859
-1972 4 37.1181 32.7413 17.8285 45.3049 23.5946 19.1732
-1973 4 36.5447 31.7674 16.8589 0.0557097 -8.91784 -8.34906
-1974 6 22.0674 24.5243 41.4066 13.5104 10.4808 14.5301
-1975 4 21.9193 25.2614 0.114872 1.55544 -1.48024 -5.36737
-1976 4 21.3782 24.5469 40.7428 -11.5581 2.78113 -8.36201
-1977 6 45.7659 15.6016 11.6394 9.02046 4.78635 -7.96304
-1978 4 46.6299 16.0103 11.8091 -2.50167 -1.58301 0.968075
-1979 4 45.9087 14.6499 11.5698 3.7439 -8.72722 -0.994242
-1980 6 22.3679 20.3809 16.0361 -10.6504 -17.4294 -19.3744
-1981 4 21.763 20.3139 16.7773 -4.42579 5.53693 13.3566
-1982 4 23.0073 21.0579 16.2253 11.6801 17.1208 13.2616
-1983 6 25.8325 25.7487 18.9031 6.26908 13.5994 -10.9759
-1984 4 25.2398 26.4837 18.648 3.49723 -12.6326 6.8661
-1985 4 25.3435 25.2434 19.5576 -3.6765 -3.23145 -0.768961
-1986 6 35.3178 34.202 33.2905 -17.6504 -29.1706 1.13026
-1987 4 35.3983 35.1402 33.2641 1.24044 29.706 -1.15043
-1988 4 34.4344 34.0427 33.6774 7.05439 -0.467604 -1.03347
-1989 6 39.2901 17.1075 17.3833 -11.3112 -26.2042 -1.68945
-1990 4 39.9794 17.7123 17.5836 17.425 19.0869 4.79839
-1991 4 38.575 17.6263 16.9966 -1.50153 2.1098 -0.940241
-1992 6 0.398412 14.9432 21.7856 9.03058 1.70326 -1.90296
-1993 4 54.4474 14.9193 21.5731 -3.898 -0.019948 -1.7993
-1994 4 0.528431 14.174 22.3634 -0.170355 0.861544 -0.399335
-1995 6 15.987 23.2263 17.7743 4.36624 14.6934 -7.14303
-1996 4 15.4857 22.9799 16.9684 3.82047 1.22984 7.38673
-1997 4 16.1722 24.1939 17.7179 -4.44652 -15.4901 1.96988
-1998 6 5.24865 11.1141 17.5618 6.95422 37.8037 -9.42255
-1999 4 4.73778 10.3127 17.5906 4.69561 -15.2682 10.3552
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diff --git a/examples/amoeba/dump.ubi.32 b/examples/amoeba/dump.ubi.32
deleted file mode 100644
index 743c5e68dc..0000000000
--- a/examples/amoeba/dump.ubi.32
+++ /dev/null
@@ -1,19492 +0,0 @@
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-1848 6 14.6187 28.2219 5.2011 12.2375 -1.31522 5.54773
-1849 4 14.146 28.1316 4.37141 -5.71124 1.87741 -8.30492
-1850 4 14.2863 29.0052 5.66137 -0.824291 -0.470469 -2.06805
-1851 6 20.2555 37.1856 16.5486 -24.9193 16.4856 21.7008
-1852 4 21.0596 37.4718 16.144 26.6499 6.5165 -11.4453
-1853 4 20.1477 37.8155 17.2956 -4.48599 -12.7862 -6.90992
-1854 6 17.9469 28.5629 23.8891 26.0841 -15.2841 -12.8531
-1855 4 18.7956 28.2639 23.4837 -20.5944 5.95667 14.8805
-1856 4 17.3322 27.8283 23.7208 -3.07308 9.52654 -1.59768
-1857 6 33.6454 24.2344 25.2281 6.08515 -19.3492 9.67379
-1858 4 33.7229 23.2583 25.1621 -7.7165 13.5894 -11.682
-1859 4 33.9838 24.3464 26.1231 0.527101 9.69022 -3.14208
-1860 6 9.99248 17.6305 2.22889 -2.94775 -31.1618 -12.577
-1861 4 10.7668 17.5307 1.6348 -7.17319 1.58445 12.7603
-1862 4 9.8062 16.7546 2.64219 6.61617 15.6433 -4.64734
-1863 6 24.3378 36.7975 8.92134 10.0949 -17.5556 18.6285
-1864 4 24.0798 37.5812 8.46711 -7.4438 24.0622 -5.98172
-1865 4 24.7733 37.0584 9.7453 -6.84359 -4.10885 -5.58351
-1866 6 14.3929 4.30304 27.7402 56.7365 -3.53996 19.7179
-1867 4 15.3546 4.44499 27.4586 -37.3153 -7.57895 7.00929
-1868 4 13.8272 4.37832 26.9899 -16.116 5.01688 -19.8092
-1869 6 13.2096 25.4586 35.3298 -3.87145 -6.51473 -10.8119
-1870 4 13.1476 25.2267 36.278 -1.83966 -3.78777 -13.8323
-1871 4 12.5545 24.9939 34.7684 5.09589 5.85633 19.2997
-1872 6 43.7315 33.1816 24.4051 17.2004 -9.02075 24.8986
-1873 4 44.3591 33.0681 25.1678 -20.1541 -6.26738 -17.3644
-1874 4 44.1096 33.9146 23.9227 -1.6352 8.32092 -8.69406
-1875 6 6.97009 30.4077 7.13769 23.121 1.43384 34.0809
-1876 4 6.71282 29.9591 7.9596 7.06976 3.62274 -2.26904
-1877 4 6.20421 30.2819 6.61977 -27.9511 -2.76807 -27.2062
-1878 6 44.437 39.4145 21.7835 -9.43682 11.6365 -18.5611
-1879 4 43.878 39.1032 21.0489 1.92512 -11.9494 17.5009
-1880 4 44.878 40.1639 21.3648 8.44417 -6.89071 6.17346
-1881 6 1.1648 16.4475 24.9778 -2.61131 5.39938 13.1681
-1882 4 1.07525 17.0286 24.1819 -7.88043 -13.0173 22.3573
-1883 4 0.434843 16.5677 25.6378 18.4556 1.9359 -28.7216
-1884 6 8.16988 33.8361 10.6637 16.6829 23.9256 47.7562
-1885 4 8.49559 33.5478 9.83195 -4.50358 -22.2449 -29.7436
-1886 4 7.35799 33.4028 10.9227 -18.4601 -13.1254 -8.86092
-1887 6 45.3716 15.8699 40.491 -6.36942 -3.03704 -2.15917
-1888 4 44.5133 15.7719 40.0601 4.63234 -6.98635 -0.416374
-1889 4 45.243 16.6248 41.0649 5.7116 1.92459 5.42472
-1890 6 38.7776 4.29245 15.9056 11.0795 0.30753 4.41463
-1891 4 39.6766 4.00679 16.0952 1.69097 -2.92337 -3.33067
-1892 4 38.5504 4.73291 16.7401 -7.14778 -2.92142 -9.36231
-1893 6 21.0846 9.20759 23.9691 5.60032 -0.18462 4.18544
-1894 4 20.9445 8.65571 23.1711 -3.69603 16.8592 7.46004
-1895 4 20.5672 10.0363 23.9442 1.93643 -14.5945 -11.3561
-1896 6 6.46938 36.1391 20.0069 4.0004 4.10087 4.13062
-1897 4 5.99357 35.3124 19.8297 -2.3473 7.0562 -2.30419
-1898 4 7.3052 35.893 20.4098 -0.600933 -5.92452 -3.30983
-1899 6 17.7588 23.4635 11.2444 16.528 -28.2646 53.7307
-1900 4 16.9432 23.8548 11.0264 -32.805 26.4079 -23.7501
-1901 4 17.621 23.3206 12.2167 9.32529 -0.814156 -28.2078
-1902 6 2.23938 39.2705 23.5372 32.4488 -19.3396 -21.3039
-1903 4 2.96143 39.1072 24.212 -19.8533 -4.03587 -26.9428
-1904 4 2.57592 39.0525 22.6024 -11.4643 11.6849 46.2914
-1905 6 21.7189 10.3135 3.08585 -2.90529 19.7604 61.578
-1906 4 21.843 10.1221 2.19424 -0.974385 -17.6276 -55.1642
-1907 4 20.7734 10.4085 3.28686 2.80557 -4.86174 -11.6796
-1908 6 13.3371 37.6485 26.8148 34.7445 -2.08205 -3.58175
-1909 4 12.7942 37.01 27.2655 -5.666 -15.7112 8.11946
-1910 4 14.1995 37.1812 26.5945 -31.1056 12.6209 6.4215
-1911 6 45.679 9.86525 8.82671 -1.22844 -5.97168 -0.0165319
-1912 4 45.3204 9.57969 7.98479 1.29945 7.51218 -9.52666
-1913 4 45.2548 9.27624 9.44517 -6.37871 -3.09075 9.62419
-1914 6 39.8117 32.343 29.5858 -3.04799 14.0722 -9.88422
-1915 4 39.6223 31.4471 29.2796 3.58631 -7.81261 7.71305
-1916 4 40.3439 32.3214 30.3816 0.770365 -10.1242 2.16071
-1917 6 39.1301 32.1592 8.96473 45.9624 -7.76569 -23.2306
-1918 4 39.6852 32.0596 8.1252 -31.4186 4.60772 35.1501
-1919 4 38.2007 32.2042 8.75798 -9.66602 0.778467 -8.76952
-1920 6 29.7501 11.3103 40.3404 42.6438 -12.6008 -10.1865
-1921 4 29.0692 10.6634 40.5326 -1.99158 -8.72077 -0.363163
-1922 4 30.6164 10.7842 40.3158 -34.6338 15.486 -0.0451708
-1923 6 24.8345 19.8801 29.8412 -7.59088 37.7695 16.0848
-1924 4 24.9026 19.0378 30.268 -1.65451 -21.4471 9.48031
-1925 4 24.5694 20.5293 30.547 8.64688 -23.6335 -15.2845
-1926 6 50.0799 29.4689 2.86832 11.3398 7.37373 -14.0975
-1927 4 50.7937 29.3382 3.51213 -5.95266 6.62042 -8.33887
-1928 4 50.5172 29.4209 1.98721 -16.9062 -3.16045 21.5768
-1929 6 26.3158 13.2487 37.9516 44.6834 6.62304 1.7852
-1930 4 27.2667 13.2121 37.7291 -19.4356 -10.4808 -19.3263
-1931 4 26.4654 13.336 38.8817 -25.2145 10.5198 25.1195
-1932 6 24.3285 13.817 16.1492 -2.87417 -29.0242 -9.8062
-1933 4 24.8278 14.0306 16.9324 2.95884 13.8503 11.1204
-1934 4 24.1796 14.5912 15.6032 1.91347 13.6823 2.96602
-1935 6 21.9624 25.0824 8.00452 15.4008 12.078 14.6814
-1936 4 22.598 25.7039 7.58094 -6.50256 -15.9793 3.04336
-1937 4 22.4506 24.6482 8.74092 -7.92214 9.81208 -17.5113
-1938 6 50.1646 25.295 29.0323 7.20414 -13.325 -13.2678
-1939 4 50.9752 25.188 28.522 -3.46618 -9.57224 -11.582
-1940 4 50.4808 25.9292 29.6536 -4.58067 20.151 23.6328
-1941 6 23.186 6.81871 7.63171 8.52809 43.4321 -4.70249
-1942 4 24.005 7.36604 7.81791 -26.2659 -19.6382 -4.15731
-1943 4 22.4749 7.49932 7.50679 12.9101 -23.886 0.0924589
-1944 6 6.93738 5.85096 20.8328 -1.25739 23.0019 -5.42089
-1945 4 7.49016 6.65136 20.6793 -8.05782 -22.0664 2.33926
-1946 4 6.43567 5.73489 20.0135 6.68134 -11.6114 -0.0369962
-1947 6 25.4027 39.7503 23.9523 -6.31967 32.2782 -31.5462
-1948 4 25.6215 38.8259 24.0292 3.86532 -10.8289 -5.32001
-1949 4 25.5293 40.0494 22.9984 1.78505 -20.5244 33.6821
-1950 6 10.8465 30.682 2.12076 -14.9417 -4.95607 29.3443
-1951 4 9.91334 30.8811 2.27771 3.65307 -4.25506 9.47201
-1952 4 11.0492 31.2188 1.38489 10.4343 12.2811 -36.8692
-1953 6 23.0846 40.5263 40.0577 -14.1833 12.856 -13.2149
-1954 4 23.7732 40.7716 39.4116 -4.4893 -4.99974 3.24897
-1955 4 22.2685 41.0049 39.7737 14.5189 -12.3092 -2.05606
-1956 6 29.2062 28.3669 37.5673 -46.9973 46.4688 -26.4511
-1957 4 28.2092 28.447 37.3765 47.4284 -5.55714 9.99444
-1958 4 29.3363 27.5265 37.9547 9.31284 -31.0764 15.334
-1959 6 1.86163 12.1711 18.0765 -5.91003 5.49035 -5.71632
-1960 4 2.55659 11.9166 18.6527 25.6221 -14.4574 8.12849
-1961 4 1.26079 12.5379 18.7153 -20.6967 6.08864 -3.03965
-1962 6 35.8475 14.1052 8.57203 -21.6385 -0.893463 -33.3774
-1963 4 35.1968 13.4152 8.63145 -9.00219 -13.9675 31.2536
-1964 4 35.5915 14.3843 7.67264 23.8052 12.2531 2.11843
-1965 6 9.47935 39.8135 37.5891 59.0759 6.31763 -30.1219
-1966 4 10.4266 39.6693 37.2666 -35.8633 -8.68454 26.4626
-1967 4 9.26489 40.5592 37.0217 -20.4655 -4.29881 5.22341
-1968 6 3.55142 30.3339 19.2713 -4.86381 -1.52132 15.3498
-1969 4 4.33638 30.9045 19.2209 2.57405 -7.87202 3.73908
-1970 4 3.61239 29.7873 20.0935 6.99099 14.0083 -17.3235
-1971 6 36.3358 32.3745 17.56 -88.747 -21.2483 -18.3477
-1972 4 37.1123 32.7301 17.855 71.5568 29.0637 22.2427
-1973 4 36.4955 31.7908 16.8209 7.92507 -6.87638 -5.35096
-1974 6 22.0663 24.5107 41.4102 10.2987 16.3962 12.7497
-1975 4 21.8202 25.2352 0.099599 7.35269 -2.74787 -1.24985
-1976 4 21.4331 24.5495 40.7007 -15.7672 -0.145359 -12.6123
-1977 6 45.7559 15.6146 11.6534 9.54961 -0.52573 -11.8143
-1978 4 46.6616 15.9476 11.7359 -2.85604 3.39399 3.95489
-1979 4 45.8337 14.6574 11.6049 5.18085 -12.4794 -2.56515
-1980 6 22.3677 20.3608 16.0248 -8.43349 0.762232 -3.33301
-1981 4 21.8453 20.4382 16.8206 -16.1556 -9.64869 10.2413
-1982 4 23.0114 21.0388 16.1556 20.3116 20.3082 3.24798
-1983 6 25.8272 25.7408 18.9039 -4.38174 23.1082 -8.64826
-1984 4 25.2526 26.4897 18.6396 10.1677 -11.9346 2.39614
-1985 4 25.327 25.3554 19.6213 -1.60311 -10.6753 3.35926
-1986 6 35.3217 34.2027 33.2895 -15.2368 -41.9721 4.95923
-1987 4 35.4982 35.1152 33.2737 3.10328 43.0158 -1.14622
-1988 4 34.4946 34.1251 33.8 0.780353 -3.85018 -10.6306
-1989 6 39.2773 17.1161 17.3873 -13.1248 -32.2738 -8.05101
-1990 4 39.9918 17.6798 17.5739 28.094 23.6652 8.23643
-1991 4 38.688 17.6273 16.829 -11.1713 3.07886 5.75329
-1992 6 0.390078 14.9382 21.7871 11.1367 4.76555 -0.935352
-1993 4 54.4387 14.8735 21.5807 -4.47162 2.48431 -1.07762
-1994 4 0.539841 14.2564 22.4568 -0.558284 -6.24417 -4.29591
-1995 6 15.9777 23.2264 17.7728 8.65625 13.1041 -6.34263
-1996 4 15.4566 22.9884 16.9791 5.52796 1.00784 5.82867
-1997 4 16.2806 24.159 17.6616 -10.6082 -13.1932 5.11686
-1998 6 5.23931 11.1231 17.5575 35.8701 -10.5445 17.9772
-1999 4 4.9182 10.2425 17.6538 -30.0926 -10.858 -8.95801
-2000 4 6.0864 10.9521 18.0214 -7.64643 27.0942 -5.06777
-2001 6 9.32885 36.7248 13.2722 18.9931 -22.2768 -8.23823
-2002 4 9.60165 35.7781 13.2295 -3.69965 14.6724 -0.704445
-2003 4 9.76236 37.1699 12.5317 -7.58045 -2.70049 0.515103
-2004 6 25.4778 33.5648 0.584885 -10.5355 67.2754 -12.4068
-2005 4 25.5984 34.5208 0.879361 -11.6997 -30.6233 -9.64051
-2006 4 26.086 33.1118 1.1181 20.4991 -31.2317 29.3626
-2007 6 17.3118 24.383 31.3319 -1.28664 6.54307 -2.76395
-2008 4 17.7194 25.1777 30.9449 -5.40799 -4.17061 0.343513
-2009 4 16.6541 24.6578 31.9842 -4.89885 3.77294 -0.581941
-2010 6 50.5608 32.7082 27.7934 4.54158 -2.94952 -18.7634
-2011 4 50.7453 32.9177 28.6973 0.494052 11.2961 18.8161
-2012 4 49.6536 32.9735 27.676 -15.0266 -0.0998574 -2.84245
-2013 6 2.26734 37.236 16.1173 -6.42813 -12.7591 -21.9136
-2014 4 3.23226 37.3187 16.1136 -7.03488 -2.64717 4.42174
-2015 4 1.90002 37.4962 16.9584 8.86323 8.39289 12.7736
-2016 6 25.781 33.1953 8.40059 -29.5389 -21.3471 9.61313
-2017 4 24.912 33.1588 8.86731 13.6407 4.32372 -10.5279
-2018 4 25.7521 32.4014 7.84509 3.14784 4.30114 -1.53431
-2019 6 24.7803 7.83271 25.42 33.5144 32.018 13.9598
-2020 4 25.5535 8.29724 25.0002 -28.4293 -10.6828 16.5011
-2021 4 24.3491 7.42211 24.7041 -24.9556 -17.4551 -27.4815
-2022 6 44.0168 27.3303 21.5604 -2.1935 -26.0293 -25.9567
-2023 4 43.1804 27.7287 21.7105 -15.5436 25.6402 11.6584
-2024 4 43.7182 26.5374 21.0766 16.4483 6.01939 6.04345
-2025 6 20.8314 32.075 6.72772 34.1297 -23.9008 -4.85338
-2026 4 21.613 31.4679 6.7544 -19.7741 14.5872 -14.4381
-2027 4 20.6476 32.1788 7.6576 -7.69651 14.1485 11.3249
-2028 6 0.619789 26.0994 3.99415 -10.3518 14.1264 10.767
-2029 4 0.887335 25.4928 3.30986 5.36048 -13.1936 -7.97543
-2030 4 1.24971 25.9998 4.71308 0.85353 -1.82089 -1.56654
-2031 6 23.69 0.227417 22.8544 35.0871 1.11343 17.3571
-2032 4 23.3906 1.11513 23.0752 -8.28129 -2.57498 -6.74336
-2033 4 24.6181 0.214091 23.2237 -29.0994 -2.98435 -11.3486
-2034 6 35.6339 26.9438 6.46453 10.8918 50.3879 3.14258
-2035 4 36.2586 27.0344 7.19591 -3.09793 -24.7425 -0.485193
-2036 4 35.6905 27.8753 6.10871 -13.1004 -35.3011 6.52721
-2037 6 50.1792 7.09321 18.6927 -10.3798 0.485236 0.91939
-2038 4 50.7755 7.39768 17.9917 2.23399 -7.26744 -1.07457
-2039 4 49.6856 7.89728 18.8977 2.66313 1.30029 -2.34319
-2040 6 12.4725 14.8259 12.1994 -11.4238 -12.6169 14.8051
-2041 4 11.6664 14.488 12.6556 18.5487 5.78377 -7.93059
-2042 4 12.1518 15.362 11.4889 -6.75978 6.85562 -13.2996
-2043 6 52.4644 22.357 36.3266 1.29806 9.96622 10.4358
-2044 4 51.6029 21.898 36.3064 11.3287 0.910024 -15.7837
-2045 4 53.0734 22.0059 35.6434 -17.6122 -2.36697 5.80151
-2046 6 41.7741 11.4843 39.1248 -4.39753 -8.31887 -97.8346
-2047 4 42.1028 11.6824 39.9378 27.3537 17.7413 77.2645
-2048 4 42.4804 11.7867 38.4877 -22.5072 -9.73773 16.9601
-2049 6 13.8016 22.5118 39.1095 -61.9889 -17.7515 -30.6487
-2050 4 12.8197 22.2903 39.2632 45.6803 12.2331 1.0283
-2051 4 13.898 22.318 38.1378 10.5436 5.15112 27.5343
-2052 6 28.757 19.5278 21.8422 22.1809 -34.574 6.30338
-2053 4 29.5381 18.8977 21.7155 -30.335 22.4331 6.48321
-2054 4 28.5907 19.9346 20.9925 4.65837 4.37905 -10.6157
-2055 6 8.3499 21.6369 36.3971 -4.18721 -6.14707 -6.4426
-2056 4 8.67403 22.5346 36.3601 -3.60933 11.4321 4.1017
-2057 4 7.70004 21.5677 37.1222 1.54916 7.87236 -6.53046
-2058 6 39.9526 23.9745 15.2115 13.6309 -13.3423 -31.903
-2059 4 40.8439 23.5703 15.3899 -24.3155 14.8143 -11.3375
-2060 4 39.7878 23.9253 14.2154 4.70535 3.62281 36.021
-2061 6 8.1527 38.6897 22.5283 9.69445 13.3876 41.2978
-2062 4 7.76273 39.4363 22.0797 -11.7526 5.15604 -12.9046
-2063 4 8.4358 39.1168 23.3873 -5.25998 -17.8667 -18.7912
-2064 6 10.8496 20.1728 28.9641 16.4592 -1.26099 15.6701
-2065 4 9.98954 19.7606 29.0198 -7.88942 -4.93169 1.40711
-2066 4 10.9743 20.477 28.0788 -3.54014 6.836 -18.3013
-2067 6 36.8958 23.8215 41.8184 -11.2791 50.4956 -15.8947
-2068 4 37.6092 23.2626 0.106032 31.5333 -36.7229 14.8491
-2069 4 36.0533 23.398 41.8576 -15.1401 -19.7994 6.87638
-2070 6 23.7844 40.6753 33.3645 25.4398 -8.90266 -26.6636
-2071 4 23.0047 40.9559 33.8219 -17.4738 3.31201 10.6553
-2072 4 23.8864 39.707 33.5122 -4.88896 17.7845 5.86364
-2073 6 4.67086 19.2968 35.4027 23.2175 14.2952 24.1117
-2074 4 5.52557 19.1329 35.8895 -25.1286 -0.194605 -14.6261
-2075 4 4.47498 18.5363 34.8535 5.06934 -11.7578 -4.1199
-2076 6 9.45318 25.7818 10.8943 -12.0967 -8.54473 -2.48434
-2077 4 9.17249 24.8577 10.8042 5.18757 -1.88658 7.00696
-2078 4 8.69489 26.2739 10.5541 4.04726 3.8113 4.64502
-2079 6 27.2856 22.4903 13.6084 -4.27813 -9.26261 -11.4963
-2080 4 27.1477 21.7546 14.2243 0.799228 0.372191 -1.31996
-2081 4 27.4324 22.0688 12.7356 2.14896 10.5831 15.5277
-2082 6 41.0369 18.7679 23.2817 21.3973 -17.1333 -11.6606
-2083 4 40.4805 18.1775 22.7581 -1.93352 7.79722 7.02989
-2084 4 40.5302 19.4817 23.6332 -16.07 12.1618 6.58845
-2085 6 46.4867 28.3511 20.139 19.5633 -2.73425 79.1757
-2086 4 45.7489 28.0125 20.7058 1.11057 9.83041 -23.9354
-2087 4 47.2126 28.3766 20.859 -22.6454 6.05643 -47.0217
-2088 6 14.8422 15.3983 30.0672 9.57922 -13.7488 21.5316
-2089 4 14.7114 15.4303 29.1407 -5.18406 2.12307 -31.6519
-2090 4 14.4223 14.5569 30.327 1.67929 11.6926 7.32181
-2091 6 23.5155 24.7614 35.2027 10.8097 10.1661 11.7756
-2092 4 22.8249 25.3921 35.4883 8.74662 -8.07224 -2.50931
-2093 4 24.264 24.8574 35.8273 -14.1502 1.20627 0.95778
-2094 6 19.9045 24.2066 28.4368 -7.08314 38.6572 -15.5481
-2095 4 20.1199 25.09 27.9887 -7.53461 -31.417 18.3002
-2096 4 18.948 24.2479 28.615 8.77669 -1.27719 -1.90381
-2097 6 45.9703 7.63062 20.2339 -9.12647 -14.8446 45.7383
-2098 4 46.0314 7.87281 21.2057 4.66889 -10.1155 -32.2433
-2099 4 46.2124 8.39508 19.7344 6.23892 21.3693 -9.48098
-2100 6 38.0366 12.4686 8.28298 -82.8488 23.4696 -21.0017
-2101 4 37.3097 13.1608 8.47894 48.7672 -25.4087 1.47773
-2102 4 37.4891 11.9231 7.63396 42.6716 2.94367 19.7224
-2103 6 46.9352 18.181 8.45984 -29.3266 9.95329 16.0714
-2104 4 46.1825 17.5598 8.49993 9.84889 1.25457 2.04897
-2105 4 47.3911 17.9594 7.65971 14.7535 -7.6497 -21.4463
-2106 6 10.8592 13.9727 9.37152 -3.14543 -2.30259 -2.26695
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-9621 6 7.25796 3.28933 16.2737 -3.06701 21.6066 -7.53298
-9622 4 7.8017 4.02386 16.6541 -5.18893 -18.6288 5.77884
-9623 4 6.83195 2.7267 16.9458 19.6595 6.39335 -0.783342
-9624 6 32.1965 37.5589 1.11244 17.7564 -13.393 -49.4834
-9625 4 31.8113 36.9118 1.6863 -14.8068 -2.94474 23.9511
-9626 4 32.3136 38.4192 1.49585 -8.3749 16.0852 25.1081
-9627 6 10.4319 10.1504 6.4166 -7.63199 8.14139 10.6713
-9628 4 9.50403 10.3698 6.52583 -9.38347 6.87647 -8.77798
-9629 4 10.8186 10.5343 7.22249 5.92406 -9.68277 -8.25616
-9630 6 16.1813 23.2506 37.3799 25.1097 11.6639 -4.85114
-9631 4 16.5396 23.4181 38.2693 -7.5274 5.30939 -3.10176
-9632 4 16.7237 23.8262 36.781 -18.6662 -9.83464 11.0165
-9633 6 24.0859 14.3313 36.5421 -9.86516 7.30801 -0.382215
-9634 4 25.0278 14.1902 36.5644 12.4097 -8.07045 3.76472
-9635 4 23.7255 13.9571 37.3615 2.98939 6.5027 1.55174
-9636 6 27.4763 18.5532 28.7891 -13.5271 -4.91773 7.22809
-9637 4 27.279 18.1935 29.6763 -0.617381 3.48163 -16.8994
-9638 4 26.6639 18.4733 28.2428 3.34183 3.33207 10.806
-9639 6 51.5601 10.4909 1.56577 -57.9967 -14.5533 -18.7957
-9640 4 50.8004 9.99697 1.98849 19.2905 21.9947 -18.6033
-9641 4 52.233 10.462 2.20044 35.6887 -2.31897 35.1783
-9642 6 31.1159 39.6224 27.5035 10.1927 26.9633 6.19817
-9643 4 30.6636 39.3812 28.2975 -12.6206 -22.2416 8.82104
-9644 4 31.2642 40.5609 27.7597 6.49383 -23.2522 -24.0775
-9645 6 6.91312 35.9708 14.3252 -31.0555 -15.8542 22.3873
-9646 4 7.60399 36.2341 13.7609 26.7748 16.1612 -20.4248
-9647 4 7.14109 35.0698 14.5861 -2.88708 -0.858877 1.78829
-9648 6 45.5543 7.568 29.1737 -25.5302 -4.16762 -2.13202
-9649 4 44.8976 7.53234 28.4293 19.2773 0.699039 20.3251
-9650 4 45.0852 7.16669 29.9393 6.23602 2.26061 -10.7804
-9651 6 31.3622 20.562 31.6184 9.65463 4.63597 0.319717
-9652 4 31.8498 21.4034 31.7895 1.14978 -23.5084 -11.6884
-9653 4 31.8627 19.9392 31.0494 0.180852 16.2895 10.8054
-9654 6 43.0328 31.1512 10.3804 -22.1718 15.2565 33.5805
-9655 4 42.075 30.8844 10.4741 26.7443 4.92622 -3.29861
-9656 4 43.2631 31.5811 11.2548 -4.68507 -19.1463 -31.4268
-9657 6 50.935 25.5526 12.6381 -53.0362 -11.2381 37.5759
-9658 4 50.8444 26.3707 12.1889 6.26198 32.0523 -21.5557
-9659 4 51.7606 25.1556 12.4927 46.8244 -9.35474 -8.90879
-9660 6 29.329 2.97736 3.64421 22.5456 -43.1143 -6.52899
-9661 4 29.5843 3.84773 3.82541 15.3974 46.6652 11.4603
-9662 4 28.3975 3.01514 3.57252 -35.3193 1.84796 -10.7817
-9663 6 53.9306 32.0952 20.3602 -26.044 3.42844 6.98601
-9664 4 54.8587 32.2554 20.2589 13.6369 -3.90514 -8.57062
-9665 4 53.586 31.7345 19.5218 3.48091 2.50952 8.05406
-9666 6 41.7156 29.5544 6.48768 19.5894 27.0766 -19.1548
-9667 4 40.8143 29.536 6.19581 -21.1406 0.0261655 0.681639
-9668 4 42.121 30.2839 5.93213 -7.9284 -21.0777 21.5612
-9669 6 37.8354 24.5725 39.3073 -0.786614 -2.83003 -8.48557
-9670 4 37.3057 24.1981 38.5867 -0.305281 2.91934 11.1175
-9671 4 37.4479 24.2715 40.1417 -1.64355 1.86967 -5.36783
-9672 6 46.558 27.5785 23.289 -39.9634 -64.6481 11.0379
-9673 4 46.4646 27.3918 24.2576 6.74558 16.0433 -18.2165
-9674 4 45.9199 26.8188 22.9475 37.5572 46.869 6.09964
-9675 6 9.22773 27.2022 8.33468 -36.26 12.7871 28.7267
-9676 4 8.91275 27.6129 9.1801 5.62558 -9.89589 -23.2096
-9677 4 10.1414 27.0456 8.46037 35.2783 -3.07459 2.5747
-9678 6 36.0491 34.1608 13.9867 7.26402 -14.0442 8.68546
-9679 4 35.9913 33.1738 14.0461 -7.39622 22.1346 -4.41017
-9680 4 36.7548 34.3393 13.3524 -0.0889916 -4.95725 -2.25698
-9681 6 51.6742 14.4867 12.321 25.1613 25.5512 -24.4042
-9682 4 52.0989 14.4284 11.4335 -6.19684 -3.38259 22.4379
-9683 4 51.9807 15.3554 12.6493 -12.3863 -19.4348 1.31199
-9684 6 15.2583 19.6409 32.4144 29.0083 -20.2623 -33.8133
-9685 4 15.2558 19.2688 31.4922 3.04968 7.12699 22.6875
-9686 4 14.3622 19.8256 32.5802 -41.1763 4.86179 8.56209
-9687 6 27.6812 24.6569 38.3606 -19.0318 -31.8029 -32.3422
-9688 4 27.9736 25.1472 39.0974 14.6808 26.4307 29.745
-9689 4 28.3717 24.6185 37.6939 9.13491 6.22605 4.36089
-9690 6 37.5205 9.26898 13.6241 11.458 -4.07639 -2.41324
-9691 4 37.986 8.73412 14.2818 -4.17908 -1.66932 4.91722
-9692 4 37.422 10.1332 14.0472 -5.80925 -1.58022 -1.38856
-9693 6 20.8962 33.2419 26.2614 5.37543 12.855 -2.41316
-9694 4 21.3204 33.4412 27.1125 -5.30181 -3.15861 -4.46659
-9695 4 20.9369 32.3076 26.1263 8.87353 -20.0108 1.20924
-9696 6 6.59104 13.9455 35.2329 -26.8274 -4.60486 4.58094
-9697 4 6.38745 12.9897 35.2457 11.7642 5.99643 -3.17645
-9698 4 7.53507 14.0926 35.2395 12.5421 -8.77428 2.26249
-9699 6 10.0726 7.48467 6.8792 2.12641 6.95589 -11.9404
-9700 4 9.21804 7.15917 6.5645 -4.80657 -1.75614 5.47812
-9701 4 10.1222 8.42177 6.5916 5.16955 -15.159 7.51812
-9702 6 31.1977 5.95154 11.4339 24.7603 28.3677 15.6689
-9703 4 31.4296 6.16733 12.4018 -4.97657 -8.97631 -41.3224
-9704 4 31.9131 6.32779 10.8565 -11.9651 -11.6794 24.5691
-9705 6 12.1328 3.85103 35.2933 -10.0815 -12.0493 27.5499
-9706 4 12.7851 4.21657 34.7189 20.4312 8.87509 -12.0205
-9707 4 12.5123 3.89786 36.1903 -2.36263 6.36147 -16.6701
-9708 6 5.35168 6.07805 27.6549 3.96089 -18.0524 46.6648
-9709 4 5.01336 6.85569 28.0965 2.16186 8.49085 15.9688
-9710 4 5.1377 6.25223 26.7855 -7.5711 11.2001 -66.4514
-9711 6 13.1382 33.574 1.68419 20.6109 34.6607 2.95503
-9712 4 12.5953 33.0967 1.0817 -13.6453 -8.09858 -18.4215
-9713 4 13.3822 34.4502 1.26439 -11.0211 -27.5174 16.1165
-9714 6 44.6427 10.3996 29.0359 8.91116 23.4714 -13.18
-9715 4 44.4953 9.45294 29.0952 0.434286 -4.87704 -7.20081
-9716 4 44.1618 10.7755 28.2587 -0.00111917 -13.6507 16.636
-9717 6 9.15295 24.5944 6.37753 4.35763 15.0755 22.3214
-9718 4 8.87327 24.2546 5.53613 0.42871 5.14079 -20.2862
-9719 4 9.64462 25.4438 6.24707 -3.48643 -17.4971 -5.55606
-9720 6 52.5676 27.2719 21.6547 -2.39965 -30.061 -11.5856
-9721 4 52.5233 26.307 21.7841 0.332471 11.3908 13.792
-9722 4 52.7558 27.2791 20.7178 5.02488 16.4903 -8.77251
-9723 6 7.3066 16.9604 33.5537 -1.04195 2.49046 -7.43677
-9724 4 7.33543 17.7138 32.943 1.81348 -0.803559 0.920864
-9725 4 6.38938 16.6816 33.595 -7.62852 -0.129201 -7.36731
-9726 6 43.922 25.2186 7.97522 -0.776236 -10.551 19.3716
-9727 4 43.2647 24.8119 8.58447 10.2741 2.86697 -16.6436
-9728 4 43.4353 25.9147 7.53069 -5.46224 6.25576 -5.43654
-9729 6 2.0869 27.1165 13.6049 -6.62274 17.6596 -9.16822
-9730 4 2.19606 26.2295 13.9488 0.235583 -10.4047 3.43352
-9731 4 2.56841 27.1544 12.7597 2.10867 -4.70259 8.20201
-9732 6 37.3318 18.2771 2.1863 -11.4974 3.81579 3.71073
-9733 4 37.5653 17.6745 1.47223 -1.7687 -9.97531 1.83125
-9734 4 36.746 18.9091 1.7765 -5.93566 5.03593 -3.95155
-9735 6 24.9999 10.057 0.434977 -12.0635 -2.74649 0.799886
-9736 4 24.3308 10.4048 41.7106 3.78591 -9.33137 12.164
-9737 4 24.5954 9.37599 1.02184 5.69483 17.6459 -16.041
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-9737
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 5.4990000000000002e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-0.0000000000000000e+00 4.1909999999999997e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 9.97007 5.59928 0.0158605 6.82717 25.1566 0.173859
-2 2 9.62356 5.56404 40.5109 2.42388 15.8202 -17.9785
-3 2 8.17494 6.05177 40.4142 55.7411 37.9916 -4.02595
-4 3 7.24177 5.30408 40.552 -31.6102 -16.3698 1.50252
-5 4 9.18703 5.26911 0.576869 6.09491 -0.0281501 2.37507
-6 4 10.258 6.55078 0.333037 -13.6694 -25.1619 -9.93433
-7 4 10.7495 5.00053 0.227298 4.73684 -5.2578 1.97242
-8 4 10.3453 6.24708 39.9044 -16.4644 -11.4072 20.4818
-9 2 9.76873 4.13927 39.9675 -11.4588 -40.6165 34.779
-10 2 9.50273 3.78744 38.4932 15.666 28.6261 8.68394
-11 5 10.1133 2.12508 38.0108 0.295651 13.5297 3.11239
-12 2 9.21855 1.10832 39.2168 14.7368 7.58368 -1.20954
-13 4 9.08721 3.4839 40.6484 10.5431 15.7462 -21.5186
-14 4 10.7894 3.80905 40.2705 3.27862 -1.66199 -9.78219
-15 4 9.96352 4.6291 37.9056 6.4614 -19.967 -0.497951
-16 4 8.45197 3.92389 38.2658 -20.9649 -8.28542 -1.62155
-17 4 9.45855 1.42591 40.2577 0.123087 -4.74543 -3.47868
-18 4 9.48787 0.0601841 39.0477 5.23249 -11.9374 1.58081
-19 4 8.1518 1.18086 39.043 -21.148 5.31153 -2.14239
-20 1 8.09229 7.41048 40.3029 -14.2332 10.7223 -5.89196
-21 2 6.79937 8.10304 40.1889 5.24089 -19.8495 27.4218
-22 2 6.18195 7.49232 38.9365 0.114954 6.75236 -38.7125
-23 3 6.7427 7.67352 37.8124 -12.8129 -5.94191 21.2876
-24 4 8.91546 8.03754 40.1502 -4.33809 -15.705 2.93584
-25 4 6.18636 7.83053 41.1247 8.71228 4.86543 -21.2479
-26 2 7.05427 9.64124 40.1755 -39.1485 4.05492 14.7867
-27 2 5.78354 10.5475 40.1236 1.30256 17.7056 10.1762
-28 2 4.88546 10.5193 38.8862 -3.79578 -25.0164 33.8013
-29 3 5.09523 11.2746 37.9701 4.75276 20.2207 -26.2166
-30 1 3.8145 9.69296 38.9578 -10.6259 3.8922 -22.0733
-31 4 7.59986 9.93872 39.279 22.1314 0.316188 -7.87442
-32 4 7.59095 9.90263 41.1476 2.09094 2.02455 -19.3111
-33 4 6.10317 11.6308 40.2015 3.5236 -15.0099 -9.27626
-34 4 5.16114 10.4864 41.0336 -3.30627 -13.4665 3.57605
-35 4 3.54863 9.07856 39.7488 8.69916 3.95403 -0.745788
-36 4 3.18874 9.68238 38.1158 12.5738 1.24403 17.0425
-37 1 5.02604 6.79083 39.0278 7.4524 -0.797845 -45.9123
-38 2 4.17847 6.29332 37.9221 -3.7942 -15.2224 -3.95324
-39 2 2.69747 6.67222 38.2029 32.4064 16.6491 21.8024
-40 3 2.47317 7.27763 39.2627 -13.9875 -5.03172 -5.20453
-41 4 4.49693 6.75941 39.8611 -16.5463 3.77927 46.4214
-42 4 4.45927 6.7815 36.9606 1.68834 7.22657 1.16434
-43 2 4.32357 4.73766 37.6872 -14.444 16.6417 -7.09057
-44 2 3.62009 3.87951 38.7772 14.6644 -34.8859 1.43809
-45 2 5.79989 4.34797 37.5209 14.6689 -37.6664 -23.8861
-46 2 3.73665 2.34984 38.4383 -15.0607 27.3941 -9.62179
-47 4 3.8042 4.58537 36.6865 5.44811 -8.07725 9.84866
-48 4 2.54132 4.09064 38.8487 -7.82462 7.38089 1.0406
-49 4 4.05844 4.00808 39.8052 -1.99007 7.91776 -7.51683
-50 4 6.34139 4.39198 38.494 2.7915 9.59572 -3.8015
-51 4 6.26587 4.94741 36.6895 -0.816692 -0.0793993 15.4171
-52 4 5.96503 3.2496 37.1567 -11.5696 29.092 9.48874
-53 4 3.39623 2.18998 37.357 4.41378 -5.40883 18.8177
-54 4 3.12239 1.76276 39.1489 -5.35757 -4.6989 -2.16583
-55 4 4.76682 2.00075 38.5743 10.6291 -5.64517 -2.52342
-56 1 1.71265 6.3536 37.3575 -33.5913 -12.5481 -9.77554
-57 2 0.284755 6.62158 37.6816 12.6554 33.7668 -4.20076
-58 2 54.3822 5.43344 37.3699 -27.7691 3.87457 8.29319
-59 3 54.7838 4.49252 36.6867 3.01204 -3.04336 -3.37779
-60 4 1.82497 5.72672 36.5372 4.10411 3.68048 5.38879
-61 4 0.194803 6.88576 38.7694 2.48378 -12.979 2.09758
-62 2 54.7189 7.90551 36.9466 -7.72609 -12.13 5.61678
-63 2 0.656639 9.069 36.6919 -2.01357 8.03554 13.9604
-64 2 1.52683 9.2194 35.5966 7.55435 5.75852 -14.6577
-65 2 0.515029 10.1503 37.577 28.0972 23.5099 -14.6501
-66 2 2.25128 10.4257 35.3726 -4.96866 -39.5758 -10.6477
-67 2 1.27413 11.3326 37.3973 2.53894 16.486 1.64204
-68 2 2.1477 11.4375 36.2812 10.2448 65.1187 39.3263
-69 4 53.8018 8.25583 37.5371 13.1335 -2.90056 -11.9634
-70 4 54.3208 7.62968 35.9579 -2.73912 -6.0948 -8.85904
-71 4 1.62786 8.40831 34.848 -1.08621 1.70246 3.68663
-72 4 54.8519 10.113 38.4282 -15.3846 -1.92761 17.9785
-73 4 2.932 10.5406 34.5118 -0.192368 -3.19302 0.526177
-74 4 1.1987 12.2443 38.1226 0.692592 -32.2473 -20.0357
-75 4 2.79857 12.4271 36.2097 -23.9561 -41.0367 -3.09354
-76 1 53.0712 5.5328 37.7893 -5.57771 32.7805 23.2413
-77 2 51.973 4.62909 37.5111 5.69369 -27.8287 -42.174
-78 2 50.7933 5.44178 36.9635 6.83138 2.9595 14.8019
-79 3 50.2601 6.28483 37.7029 -2.00888 -3.43203 -15.9694
-80 4 52.7232 6.34215 38.4237 19.8206 -30.3225 -23.0649
-81 4 52.294 3.8899 36.6472 -5.7065 17.91 27.0613
-82 2 51.558 3.79481 38.7755 -4.51595 7.33433 1.21121
-83 2 50.3828 2.83682 38.5018 -9.13901 -44.4412 -29.5986
-84 2 52.8166 3.00155 39.2294 -15.7012 -7.04664 11.9409
-85 4 51.1774 4.47766 39.5861 12.1653 -0.853429 -2.8896
-86 4 50.5215 2.15128 37.5875 8.57056 17.9281 16.1392
-87 4 49.4053 3.30815 38.2892 0.50336 12.9055 3.57196
-88 4 50.1645 2.10956 39.3273 7.20165 10.7054 2.61524
-89 4 53.3305 3.56036 40.0335 2.85201 1.25263 3.90533
-90 4 53.556 2.88446 38.4204 4.77396 -6.45058 -3.13498
-91 4 52.5519 1.98529 39.6413 5.25091 8.27159 -2.68354
-92 1 50.4114 5.20625 35.6841 -20.1476 8.87025 -3.50293
-93 2 49.1688 5.73971 35.0966 -28.9774 8.99335 -1.66554
-94 2 48.0726 4.67952 35.3573 13.5632 -27.7837 -20.7653
-95 3 48.2724 3.51151 34.9309 -12.9152 20.0019 12.3092
-96 4 50.758 4.377 35.1895 1.67728 -2.63512 -1.50997
-97 4 48.8371 6.69602 35.5973 10.748 -7.18216 5.66994
-98 2 49.2038 6.04752 33.5367 10.0422 21.5226 29.5984
-99 2 47.9776 6.84135 32.9981 5.60977 17.6728 -19.5296
-100 2 48.06 7.31101 31.4919 41.3779 8.51018 8.58065
-101 2 48.2223 6.22581 30.3803 10.2277 10.7815 -8.37061
-102 1 48.1882 6.76889 29.0124 -44.0668 -20.3552 -6.98541
-103 4 49.2392 5.11894 32.9842 10.5057 -23.1259 -12.3022
-104 4 50.1653 6.62923 33.3927 -11.345 -5.02104 -10.4632
-105 4 47.825 7.77207 33.6051 2.48464 -5.23088 2.05035
-106 4 47.0343 6.2773 33.0942 -1.95432 -7.79908 6.21428
-107 4 48.9189 8.07819 31.4105 -13.7973 -19.6161 -0.159439
-108 4 47.1832 7.92091 31.2683 -17.7289 5.61577 -2.96622
-109 4 47.3306 5.536 30.4593 16.0468 -5.76301 1.4082
-110 4 49.2642 5.74618 30.4425 -24.8663 -4.45667 9.08666
-111 4 48.9827 7.28362 28.7526 29.3958 17.558 -6.10605
-112 4 47.3901 7.43056 28.8463 17.4375 -26.0151 1.0329
-113 4 48.1308 5.99149 28.2967 -4.23626 26.2635 18.8845
-114 1 46.923 5.03715 35.9679 -17.5656 23.7329 15.0201
-115 2 45.6707 4.26397 36.0383 7.41887 0.1342 36.2715
-116 2 44.9083 4.3955 34.7419 -9.99807 18.7078 -56.0122
-117 3 45.3082 5.1515 33.8118 -11.5681 -21.3087 27.1246
-118 4 46.8218 5.98238 36.4144 8.23522 -16.4135 -11.8728
-119 4 45.8989 3.17264 36.1884 2.80321 2.94058 -5.13324
-120 2 44.7401 4.70263 37.2808 -1.60464 -36.3649 -20.2774
-121 3 44.4616 6.07663 37.208 27.8602 32.4116 16.0792
-122 2 45.244 4.25605 38.6868 21.6281 49.2853 -20.5016
-123 4 43.7497 4.17807 37.1099 13.0537 7.54308 5.65065
-124 4 45.2592 6.57873 37.5303 -28.9412 -17.1189 -11.5145
-125 4 45.9129 5.11546 39.1089 -19.7485 -23.953 -1.10378
-126 4 45.8752 3.36487 38.6536 3.71139 -12.8851 -1.61893
-127 4 44.3595 4.03827 39.3021 -3.33201 1.23649 16.0156
-128 1 43.7613 3.66416 34.5997 13.2589 -16.0433 44.4251
-129 2 42.7828 3.62815 33.5465 18.9204 -1.21878 -42.6601
-130 2 41.7763 4.78741 33.7016 8.26701 -3.22526 52.4496
-131 3 41.2647 5.35582 32.7525 -2.05798 3.57411 -28.7638
-132 4 43.4932 3.04471 35.4154 4.99312 14.665 -20.8764
-133 4 43.36 3.79542 32.5266 -17.2288 -0.741434 30.8189
-134 2 42.0901 2.2209 33.4572 -3.06831 -30.079 -8.91003
-135 2 42.9343 0.899345 33.7586 6.86735 -2.69949 -8.81151
-136 2 42.2038 41.463 33.3849 1.50493 16.9918 14.9247
-137 2 44.2499 0.864187 32.9361 47.2855 12.5868 41.6398
-138 4 41.5678 2.05281 32.481 6.79941 12.0418 -2.16148
-139 4 41.2531 2.16469 34.1657 -6.29243 10.0771 8.19014
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-1901 4 17.6201 23.2782 12.2162 -8.22502 9.28058 -23.7318
-1902 6 2.23619 39.2644 23.5388 49.8561 -28.1857 -22.6679
-1903 4 2.97831 38.9599 24.1359 -27.9038 8.524 -11.8523
-1904 4 2.61824 39.0932 22.6246 -22.7997 11.7085 33.9524
-1905 6 21.7216 10.3211 3.08421 -18.2449 14.4951 30.0936
-1906 4 21.8041 10.0076 2.215 15.0715 -18.3252 -42.7176
-1907 4 20.7597 10.3501 3.18369 2.1836 1.89441 6.77029
-1908 6 13.3346 37.6456 26.8309 31.2085 -13.7023 -2.95714
-1909 4 12.8405 36.9633 27.2803 -9.16641 -7.21061 8.74396
-1910 4 14.167 37.1703 26.5501 -23.1686 18.0804 4.61389
-1911 6 45.6739 9.85296 8.82966 10.4005 6.57186 1.33947
-1912 4 45.3411 9.70411 7.93855 -5.0879 -2.60549 -0.62074
-1913 4 45.1871 9.30295 9.44221 -8.90854 -6.98805 -1.17873
-1914 6 39.813 32.3454 29.581 6.89703 -12.1014 5.95535
-1915 4 39.6485 31.4219 29.3549 -7.08038 -1.01192 -10.7476
-1916 4 40.3223 32.2375 30.3827 0.600223 8.34958 5.32896
-1917 6 39.1399 32.1558 8.97291 22.8595 -6.45003 -40.3239
-1918 4 39.6086 32.0592 8.09926 -10.5081 2.64219 35.3633
-1919 4 38.2198 32.2158 8.71089 -7.955 1.72328 8.07951
-1920 6 29.7568 11.3071 40.3305 36.1908 -28.2332 -10.1569
-1921 4 29.0987 10.6276 40.5022 -6.8613 -0.261357 1.73371
-1922 4 30.5966 10.7518 40.2867 -25.0211 23.0598 -1.19829
-1923 6 24.8367 19.8778 29.8512 -3.76004 22.8831 22.3698
-1924 4 24.8428 19.0032 30.2276 -1.20959 -17.1847 2.11456
-1925 4 24.5914 20.4528 30.618 6.24059 -13.3215 -18.0816
-1926 6 50.0702 29.4819 2.87168 7.70946 6.50978 -10.1722
-1927 4 50.8345 29.4231 3.46787 -5.92296 0.441099 -8.02421
-1928 4 50.4135 29.3271 1.96617 -11.3825 0.248157 19.2026
-1929 6 26.3309 13.2577 37.9673 -13.8105 -3.9786 -34.6653
-1930 4 27.2227 13.0528 37.6163 -4.21147 3.58808 27.148
-1931 4 26.2568 13.475 38.8976 18.37 3.27206 13.6317
-1932 6 24.3356 13.8068 16.1475 3.59325 -0.347239 -0.208698
-1933 4 24.7367 14.1162 16.9522 4.68271 -6.41054 14.6744
-1934 4 24.1923 14.631 15.6832 -6.43367 3.48529 -13.6665
-1935 6 21.9593 25.0956 8.01078 27.9223 3.76027 7.52529
-1936 4 22.6404 25.6041 7.51239 -14.7718 -5.75747 5.32796
-1937 4 22.4795 24.6555 8.71494 -11.0917 7.59151 -10.9937
-1938 6 50.1732 25.2931 29.034 -22.8769 -27.0861 -14.4889
-1939 4 50.9231 25.1249 28.4453 9.52927 7.92169 5.9345
-1940 4 50.3853 25.9631 29.6741 16.3661 14.9722 8.20298
-1941 6 23.1854 6.82331 7.6223 5.22953 23.7057 -4.54178
-1942 4 23.9785 7.3899 7.84298 -26.8007 -12.7469 -6.01791
-1943 4 22.4118 7.42329 7.468 18.2581 -13.076 4.30509
-1944 6 6.92213 5.8571 20.8332 2.72627 6.95854 -11.5419
-1945 4 7.54915 6.58218 20.6217 -11.8273 -13.0803 1.39721
-1946 4 6.56012 5.53917 19.9848 5.57208 -2.46181 7.62025
-1947 6 25.395 39.7583 23.949 6.36773 8.3837 -46.9746
-1948 4 25.6324 38.8356 24.0083 0.522678 -6.92882 12.1803
-1949 4 25.626 39.9451 22.9935 -8.38215 2.07882 31.2615
-1950 6 10.8464 30.695 2.12273 2.92699 -11.4721 29.0623
-1951 4 9.93667 30.8598 2.41274 2.41412 3.42254 -4.79395
-1952 4 11.0072 31.0743 1.26994 -5.60296 10.8359 -22.248
-1953 6 23.0784 40.5299 40.0517 -12.8303 7.3127 -19.6888
-1954 4 23.7801 40.7079 39.3995 -2.98216 -3.06267 5.67195
-1955 4 22.2752 40.9489 39.6621 13.0026 -6.04267 8.58422
-1956 6 29.2116 28.3822 37.564 -38.7174 33.0362 -17.1388
-1957 4 28.2182 28.3913 37.3962 39.4392 -4.09178 7.25715
-1958 4 29.4217 27.5495 37.9564 8.20519 -19.4736 9.10227
-1959 6 1.867 12.1738 18.0852 -6.50713 5.08339 -35.4355
-1960 4 2.57398 11.838 18.6163 6.10024 -5.16113 22.8519
-1961 4 1.13063 12.5086 18.5994 -2.48645 -2.83143 13.3981
-1962 6 35.8305 14.0949 8.56039 26.0881 18.3061 13.156
-1963 4 35.1714 13.4739 8.88749 -16.8661 -4.96187 -13.4504
-1964 4 35.7684 14.4109 7.636 -16.9096 -16.2229 2.78164
-1965 6 9.49198 39.8165 37.5846 25.5398 -19.6342 8.10058
-1966 4 10.4488 39.5668 37.3792 -35.3087 19.1509 -1.98674
-1967 4 9.11285 40.4907 37.0027 15.1686 -3.88151 -5.41116
-1968 6 3.54864 30.3444 19.2746 19.2588 -4.84534 25.5649
-1969 4 4.39288 30.8221 19.2218 -5.35887 2.33403 -8.35831
-1970 4 3.69938 29.8 20.0823 -8.98886 6.07327 -15.723
-1971 6 36.3172 32.3761 17.5568 -52.716 -14.5505 -10.7859
-1972 4 37.1181 32.7413 17.8285 45.3049 23.5946 19.1732
-1973 4 36.5447 31.7674 16.8589 0.0557097 -8.91784 -8.34906
-1974 6 22.0674 24.5243 41.4066 13.5104 10.4808 14.5301
-1975 4 21.9193 25.2614 0.114872 1.55544 -1.48024 -5.36737
-1976 4 21.3782 24.5469 40.7428 -11.5581 2.78113 -8.36201
-1977 6 45.7659 15.6016 11.6394 9.02046 4.78635 -7.96304
-1978 4 46.6299 16.0103 11.8091 -2.50167 -1.58301 0.968075
-1979 4 45.9087 14.6499 11.5698 3.7439 -8.72722 -0.994242
-1980 6 22.3679 20.3809 16.0361 -10.6504 -17.4294 -19.3744
-1981 4 21.763 20.3139 16.7773 -4.42579 5.53693 13.3566
-1982 4 23.0073 21.0579 16.2253 11.6801 17.1208 13.2616
-1983 6 25.8325 25.7487 18.9031 6.26908 13.5994 -10.9759
-1984 4 25.2398 26.4837 18.648 3.49723 -12.6326 6.8661
-1985 4 25.3435 25.2434 19.5576 -3.6765 -3.23145 -0.768961
-1986 6 35.3178 34.202 33.2905 -17.6504 -29.1706 1.13026
-1987 4 35.3983 35.1402 33.2641 1.24044 29.706 -1.15043
-1988 4 34.4344 34.0427 33.6774 7.05439 -0.467604 -1.03347
-1989 6 39.2901 17.1075 17.3833 -11.3112 -26.2042 -1.68945
-1990 4 39.9794 17.7123 17.5836 17.425 19.0869 4.79839
-1991 4 38.575 17.6263 16.9966 -1.50153 2.1098 -0.940241
-1992 6 0.398412 14.9432 21.7856 9.03058 1.70326 -1.90296
-1993 4 54.4474 14.9193 21.5731 -3.898 -0.019948 -1.7993
-1994 4 0.528431 14.174 22.3634 -0.170355 0.861544 -0.399335
-1995 6 15.987 23.2263 17.7743 4.36624 14.6934 -7.14303
-1996 4 15.4857 22.9799 16.9684 3.82047 1.22984 7.38673
-1997 4 16.1722 24.1939 17.7179 -4.44652 -15.4901 1.96988
-1998 6 5.24865 11.1141 17.5618 6.95422 37.8037 -9.42255
-1999 4 4.73778 10.3127 17.5906 4.69561 -15.2682 10.3552
-2000 4 6.07662 11.1201 18.0866 -14.6292 -19.4463 0.240297
-2001 6 9.34435 36.7122 13.2675 14.3848 -20.4853 -8.45434
-2002 4 9.62142 35.7704 13.1913 -3.31983 12.7393 -0.467066
-2003 4 9.65952 37.1602 12.4706 -4.49166 -2.86228 3.29419
-2004 6 25.4918 33.5767 0.585194 -13.2513 47.819 -13.0434
-2005 4 25.5067 34.5261 0.924259 2.87868 -31.0124 -5.96193
-2006 4 25.9276 33.0244 1.21144 10.5779 -12.847 23.4116
-2007 6 17.3034 24.3894 31.3332 -3.83374 11.0726 -5.16798
-2008 4 17.6693 25.1812 30.9068 -1.9735 -3.85303 -0.254684
-2009 4 16.6127 24.6926 31.9382 -2.66612 -1.73239 2.61398
-2010 6 50.552 32.7161 27.7939 3.69414 -2.86079 -12.6149
-2011 4 50.6897 33.0491 28.6758 -0.144502 8.45372 13.0825
-2012 4 49.6264 32.8868 27.6344 -12.0524 -1.73095 -4.05681
-2013 6 2.253 37.2274 16.11 8.45807 0.136394 4.49883
-2014 4 3.21927 37.2459 16.107 -3.10104 -5.97474 -11.5471
-2015 4 2.06307 37.5747 16.9848 -8.61924 1.9026 3.91491
-2016 6 25.7683 33.176 8.40354 -18.9203 -11.3347 4.07551
-2017 4 24.8717 33.1921 8.8134 13.9609 -2.48357 -8.81655
-2018 4 25.7602 32.4226 7.7918 -3.67744 3.53954 1.65329
-2019 6 24.768 7.83219 25.4219 17.632 21.1734 16.2998
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-9725 4 6.37085 16.7082 33.4809 -4.66481 0.778096 -0.770576
-9726 6 43.9289 25.2227 7.97871 -4.96366 -10.0233 8.38699
-9727 4 43.2519 24.7308 8.49213 12.2574 5.67032 -8.3389
-9728 4 43.4276 25.9018 7.51862 -3.04483 5.5605 -3.23664
-9729 6 2.07953 27.1233 13.6028 0.0104954 7.16496 -8.77242
-9730 4 2.15896 26.2371 13.9627 -2.1358 -7.6126 6.04882
-9731 4 2.6502 27.1018 12.8141 -2.23666 2.89631 3.72058
-9732 6 37.3141 18.284 2.18477 -5.94753 -1.23785 7.60386
-9733 4 37.4961 17.5691 1.55591 -3.17432 -0.490531 -1.7774
-9734 4 36.7255 18.8979 1.7415 -3.03937 1.4219 -5.67571
-9735 6 25.0022 10.0655 0.429871 -30.1443 -7.37242 -0.593153
-9736 4 24.272 10.366 41.7528 14.2211 1.75124 5.05026
-9737 4 24.5705 9.40237 1.00583 14.7283 12.1051 -6.86513
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 8fb7f766a6..ccbcdec421 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -41,7 +41,7 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.ubi id type x y z fx fy fz
+dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
 dump_modify     1 sort id
 
 # zero step run
diff --git a/examples/amoeba/log.ubi.1 b/examples/amoeba/log.ubi.1
deleted file mode 100644
index f0c387e50b..0000000000
--- a/examples/amoeba/log.ubi.1
+++ /dev/null
@@ -1,162 +0,0 @@
-LAMMPS (24 Mar 2022)
-# solvated ubiquitin molecule with AMOEBA force field
-
-units           real
-boundary        p p p
-atom_modify     sort 0 0.0
-
-atom_style      amoeba
-
-bond_style      class2
-angle_style     amoeba
-dihedral_style  fourier
-improper_style  amoeba
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-fix             pit all amoeba/pitorsion
-fix_modify      pit energy yes
-fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
-fix_modify      bit energy yes
-
-# read data file
-
-read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
-Reading data file ...
-  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  9737 atoms
-  scanning bonds ...
-  4 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  scanning dihedrals ...
-  18 = max dihedrals/atom
-  scanning impropers ...
-  3 = max impropers/atom
-  reading bonds ...
-  6908 bonds
-  reading angles ...
-  5094 angles
-  reading dihedrals ...
-  3297 dihedrals
-  reading impropers ...
-  651 impropers
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     4 = max # of 1-2 neighbors
-     9 = max # of 1-3 neighbors
-    19 = max # of 1-4 neighbors
-    21 = max # of special neighbors
-  special bonds CPU = 0.004 seconds
-  read_data CPU = 0.082 seconds
-
-pair_style      amoeba
-pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     4 = max # of 1-2 neighbors
-     9 = max # of 1-3 neighbors
-    19 = max # of 1-4 neighbors
-    58 = max # of 1-5 neighbors
-    21 = max # of special neighbors
-  special bonds CPU = 0.006 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.ubi id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix            1 all nve
-
-thermo         1
-run            10
-AMOEBA/HIPPO force field settings
-  hal: cut 12 taper 10.8 vscale 0 0 1 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7, bins = 8 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 3196
-Per MPI rank memory allocation (min/avg/max) = 260.4 | 260.4 | 260.4 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
-         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
-         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
-         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
-         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
-         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
-         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
-         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
-         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
-         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
-        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
-Loop time of 21.791 on 1 procs for 10 steps with 9737 atoms
-
-Performance: 0.040 ns/day, 605.307 hours/ns, 0.459 timesteps/s
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.0264311 0.00121566
-  Hal     time: 7.15654 32.9156
-  Mpole   time: 2.14232 9.85334
-  Induce  time: 7.99277 36.7617
-  Polar   time: 4.42403 20.3477
-  Total   time: 21.7421
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 21.742     | 21.742     | 21.742     |   0.0 | 99.78
-Bond    | 0.014806   | 0.014806   | 0.014806   |   0.0 |  0.07
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0035774  | 0.0035774  | 0.0035774  |   0.0 |  0.02
-Output  | 0.026947   | 0.026947   | 0.026947   |   0.0 |  0.12
-Modify  | 0.0028419  | 0.0028419  | 0.0028419  |   0.0 |  0.01
-Other   |            | 0.0007034  |            |       |  0.00
-
-Nlocal:           9737 ave        9737 max        9737 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:          31511 ave       31511 max       31511 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:     5.6393e+06 ave  5.6393e+06 max  5.6393e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 5639296
-Ave neighs/atom = 579.16155
-Ave special neighs/atom = 3.1364897
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:24
diff --git a/examples/amoeba/log.ubi.32 b/examples/amoeba/log.ubi.32
deleted file mode 100644
index b0bc4b381e..0000000000
--- a/examples/amoeba/log.ubi.32
+++ /dev/null
@@ -1,162 +0,0 @@
-LAMMPS (24 Mar 2022)
-# solvated ubiquitin molecule with AMOEBA force field
-
-units           real
-boundary        p p p
-atom_modify     sort 0 0.0
-
-atom_style      amoeba
-
-bond_style      class2
-angle_style     amoeba
-dihedral_style  fourier
-improper_style  amoeba
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-fix             pit all amoeba/pitorsion
-fix_modify      pit energy yes
-fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
-fix_modify      bit energy yes
-
-# read data file
-
-read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
-Reading data file ...
-  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
-  4 by 2 by 4 MPI processor grid
-  reading atoms ...
-  9737 atoms
-  scanning bonds ...
-  4 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  scanning dihedrals ...
-  18 = max dihedrals/atom
-  scanning impropers ...
-  3 = max impropers/atom
-  reading bonds ...
-  6908 bonds
-  reading angles ...
-  5094 angles
-  reading dihedrals ...
-  3297 dihedrals
-  reading impropers ...
-  651 impropers
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     4 = max # of 1-2 neighbors
-     9 = max # of 1-3 neighbors
-    19 = max # of 1-4 neighbors
-    21 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-  read_data CPU = 0.112 seconds
-
-pair_style      amoeba
-pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     4 = max # of 1-2 neighbors
-     9 = max # of 1-3 neighbors
-    19 = max # of 1-4 neighbors
-    58 = max # of 1-5 neighbors
-    21 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.ubi id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix            1 all nve
-
-thermo         1
-run            10
-AMOEBA/HIPPO force field settings
-  hal: cut 12 taper 10.8 vscale 0 0 1 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7, bins = 8 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 3196
-Per MPI rank memory allocation (min/avg/max) = 73.46 | 73.76 | 74.86 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
-         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
-         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
-         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
-         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
-         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
-         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
-         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
-         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
-         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
-        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
-Loop time of 1.51355 on 32 procs for 10 steps with 9737 atoms
-
-Performance: 0.571 ns/day, 42.043 hours/ns, 6.607 timesteps/s
-99.5% CPU use with 32 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.0221241 0.0147382
-  Hal     time: 0.27487 18.3107
-  Mpole   time: 0.1964 13.0833
-  Induce  time: 0.743514 49.5298
-  Polar   time: 0.264231 17.602
-  Total   time: 1.50114
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.5006     | 1.5014     | 1.5026     |   0.1 | 99.20
-Bond    | 0.00023121 | 0.0006371  | 0.002095   |   0.0 |  0.04
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0060146  | 0.008046   | 0.0092638  |   1.0 |  0.53
-Output  | 0.0028415  | 0.0030424  | 0.003441   |   0.2 |  0.20
-Modify  | 0.00011709 | 0.00019911 | 0.00036104 |   0.0 |  0.01
-Other   |            | 0.0002509  |            |       |  0.02
-
-Nlocal:        304.281 ave         326 max         273 min
-Histogram: 1 1 0 5 2 8 3 6 4 2
-Nghost:        7618.59 ave        7678 max        7545 min
-Histogram: 1 1 4 4 5 5 2 2 4 4
-Neighs:         176228 ave      204476 max      149390 min
-Histogram: 3 3 3 2 6 2 5 4 2 2
-
-Total # of neighbors = 5639296
-Ave neighs/atom = 579.16155
-Ave special neighs/atom = 3.1364897
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/amoeba/log.water_box.amoeba.1 b/examples/amoeba/log.water_box.amoeba.1
deleted file mode 100644
index 8f81eaaf42..0000000000
--- a/examples/amoeba/log.water_box.amoeba.1
+++ /dev/null
@@ -1,148 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  648 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  432 bonds
-  reading angles ...
-  216 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.012 seconds
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water_box.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  hal: cut 7 taper 6 vscale 0 0 1 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 50 50 50 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 50 50 50
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 9
-  ghost atom cutoff = 9
-  binsize = 4.5, bins = 5 5 5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 58.28 | 58.28 | 58.28 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
-        10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
-        20   143.90097     -2358.3516      70.951764      76.777106      0              0              147.72887     -1933.0976     -7370.463      -7728.4884     -11580.562     -8676.0017     -807.21546      780.4123       2096.7667    
-        30   157.22768     -2375.4639      50.396281      87.108719      0              0              137.505       -1934.7321     -4449.9504     -6946.5881     -7865.3435     -4955.5443     -417.85139     -1004.0926     -36.630383    
-        40   150.92709     -2354.1768      78.484257      53.799494      0              0              132.28375     -1930.8175      353.40845     -939.7978      -4636.1858      475.75837     -1074.4762     -1584.304      -574.27211    
-        50   153.02614     -2388.7287      100.20124      65.814409      0              0              166.01565     -1927.5893      3975.1595      1366.008       426.2343       3887.1078     -1807.1658     -2534.8393     -2118.6912    
-        60   155.01798     -2364.31        92.948309      44.252938      0              0              137.20125     -1928.1435      5793.7978      3521.2541      1421.9416      6110.7678     -1536.937      -2559.5674     -1502.2038    
-        70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
-        80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
-        90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
-       100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
-Loop time of 38.7603 on 1 procs for 100 steps with 648 atoms
-
-Performance: 0.223 ns/day, 107.668 hours/ns, 2.580 timesteps/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.0258209 0.000666708
-  Hal     time: 0.889324 2.29628
-  Mpole   time: 2.44816 6.32126
-  Induce  time: 29.4141 75.9487
-  Polar   time: 5.95145 15.3669
-  Total   time: 38.7289
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 38.729     | 38.729     | 38.729     |   0.0 | 99.92
-Bond    | 0.003226   | 0.003226   | 0.003226   |   0.0 |  0.01
-Neigh   | 0.0054679  | 0.0054679  | 0.0054679  |   0.0 |  0.01
-Comm    | 0.0036497  | 0.0036497  | 0.0036497  |   0.0 |  0.01
-Output  | 0.01663    | 0.01663    | 0.01663    |   0.0 |  0.04
-Modify  | 0.00088965 | 0.00088965 | 0.00088965 |   0.0 |  0.00
-Other   |            | 0.001155   |            |       |  0.00
-
-Nlocal:            648 ave         648 max         648 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:           4290 ave        4290 max        4290 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          98543 ave       98543 max       98543 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 98543
-Ave neighs/atom = 152.07253
-Ave special neighs/atom = 2
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:39
diff --git a/examples/amoeba/log.water_box.amoeba.32 b/examples/amoeba/log.water_box.amoeba.32
deleted file mode 100644
index 16a0168dac..0000000000
--- a/examples/amoeba/log.water_box.amoeba.32
+++ /dev/null
@@ -1,148 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
-  2 by 4 by 4 MPI processor grid
-  reading atoms ...
-  648 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  432 bonds
-  reading angles ...
-  216 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-  read_data CPU = 0.020 seconds
-
-# force field
-
-pair_style      amoeba
-pair_coeff      * * amoeba_water.prm amoeba_water_box.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  hal: cut 7 taper 6 vscale 0 0 1 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 50 50 50 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 50 50 50
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 9
-  ghost atom cutoff = 9
-  binsize = 4.5, bins = 5 5 5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair amoeba, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 57.47 | 57.48 | 57.74 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -2172.0441      166.82637      83.732524      0              0              250.5589      -1921.4852     -6181.7112     -4771.8292     -6955.3278     -6817.9765     -272.19746      3173.3487      2229.6526    
-        10   105.50439     -2373.6865      136.67908      106.86552      0              0              243.54459     -1926.6678     -8441.2174     -10450.318     -9514.124      -9665.625      -301.45304      322.2435       1916.9694    
-        20   143.90097     -2358.3516      70.951764      76.777106      0              0              147.72887     -1933.0976     -7370.463      -7728.4884     -11580.562     -8676.0017     -807.21546      780.4123       2096.7667    
-        30   157.22768     -2375.4639      50.396281      87.108719      0              0              137.505       -1934.7321     -4449.9504     -6946.5881     -7865.3435     -4955.5443     -417.85139     -1004.0926     -36.630383    
-        40   150.92709     -2354.1768      78.484257      53.799494      0              0              132.28375     -1930.8175      353.40845     -939.7978      -4636.1858      475.75837     -1074.4762     -1584.304      -574.27211    
-        50   153.02614     -2388.7287      100.20124      65.814409      0              0              166.01565     -1927.5893      3975.1595      1366.008       426.2343       3887.1078     -1807.1658     -2534.8393     -2118.6912    
-        60   155.01798     -2364.31        92.948309      44.252938      0              0              137.20125     -1928.1435      5793.7978      3521.2541      1421.9416      6110.7678     -1536.937      -2559.5674     -1502.2038    
-        70   166.70629     -2383.4827      76.492455      55.020922      0              0              131.51338     -1930.4622      4743.9587      1916.6786      2839.9241      2670.7568     -169.67855     -187.58379     -2256.4529    
-        80   171.82933     -2388.0347      76.463333      49.138785      0              0              125.60212     -1931.0453      2210.1222     -319.99043      330.98785     -394.25628     -44.858027      252.35533     -1985.0908    
-        90   175.7327      -2423.7974      90.784969      63.725029      0              0              154.51        -1930.3722     -917.58179     -3941.9566     -2568.4278     -3415.3121      196.38051      2366.2885     -263.52434    
-       100   173.73319     -2422.3616      99.761403      57.29505       0              0              157.05645     -1930.2461     -3586.4169     -5733.9943     -5881.4025     -6235.1905     -230.75166      959.02899      406.2349     
-Loop time of 6.48935 on 32 procs for 100 steps with 648 atoms
-
-Performance: 1.331 ns/day, 18.026 hours/ns, 15.410 timesteps/s
-99.8% CPU use with 32 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.0357484 0.00553355
-  Hal     time: 0.0364815 0.564704
-  Mpole   time: 0.541384 8.38018
-  Induce  time: 4.89091 75.7073
-  Polar   time: 0.955739 14.794
-  Total   time: 6.46029
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 6.4536     | 6.4614     | 6.4698     |   0.2 | 99.57
-Bond    | 0.00025488 | 0.00038243 | 0.00051904 |   0.0 |  0.01
-Neigh   | 0.00033789 | 0.00036365 | 0.00040331 |   0.0 |  0.01
-Comm    | 0.013439   | 0.021894   | 0.02956    |   2.9 |  0.34
-Output  | 0.0038126  | 0.0038325  | 0.0040712  |   0.1 |  0.06
-Modify  | 0.00021256 | 0.00028049 | 0.00035212 |   0.0 |  0.00
-Other   |            | 0.001189   |            |       |  0.02
-
-Nlocal:          20.25 ave          26 max          12 min
-Histogram: 1 1 3 1 2 7 3 11 1 2
-Nghost:        1381.97 ave        1413 max        1354 min
-Histogram: 3 5 4 0 6 3 1 4 5 1
-Neighs:        3079.47 ave        4080 max        1858 min
-Histogram: 1 3 1 2 5 6 7 5 0 2
-
-Total # of neighbors = 98543
-Ave neighs/atom = 152.07253
-Ave special neighs/atom = 2
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:06
diff --git a/examples/amoeba/log.water_box.hippo.1 b/examples/amoeba/log.water_box.hippo.1
deleted file mode 100644
index ffac98ae05..0000000000
--- a/examples/amoeba/log.water_box.hippo.1
+++ /dev/null
@@ -1,152 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  648 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  432 bonds
-  reading angles ...
-  216 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.012 seconds
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water_box.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  repulsion: cut 7 taper 6 rscale 0 0 1 1
-  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
-  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 9
-  ghost atom cutoff = 9
-  binsize = 4.5, bins = 5 5 5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair hippo, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 57.8 | 57.8 | 57.8 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
-        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
-        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
-        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
-        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
-        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
-        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
-        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
-        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
-        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
-       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
-Loop time of 9.27469 on 1 procs for 100 steps with 648 atoms
-
-Performance: 0.932 ns/day, 25.763 hours/ns, 10.782 timesteps/s
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.012403 0.00134127
-  Repulse time: 1.04474 11.2979
-  Disp    time: 0.83125 8.98919
-  Mpole   time: 1.66803 18.0382
-  Induce  time: 3.2846 35.5199
-  Polar   time: 2.12371 22.9659
-  Qxfer   time: 0.282486 3.05482
-  Total   time: 9.24722
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 9.2473     | 9.2473     | 9.2473     |   0.0 | 99.70
-Bond    | 0.0023727  | 0.0023727  | 0.0023727  |   0.0 |  0.03
-Neigh   | 0.0055338  | 0.0055338  | 0.0055338  |   0.0 |  0.06
-Comm    | 0.0021428  | 0.0021428  | 0.0021428  |   0.0 |  0.02
-Output  | 0.016044   | 0.016044   | 0.016044   |   0.0 |  0.17
-Modify  | 0.00059122 | 0.00059122 | 0.00059122 |   0.0 |  0.01
-Other   |            | 0.0006893  |            |       |  0.01
-
-Nlocal:            648 ave         648 max         648 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:           4282 ave        4282 max        4282 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          98490 ave       98490 max       98490 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 98490
-Ave neighs/atom = 151.99074
-Ave special neighs/atom = 2
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:09
diff --git a/examples/amoeba/log.water_box.hippo.32 b/examples/amoeba/log.water_box.hippo.32
deleted file mode 100644
index 5bf59135a6..0000000000
--- a/examples/amoeba/log.water_box.hippo.32
+++ /dev/null
@@ -1,152 +0,0 @@
-LAMMPS (24 Mar 2022)
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
-  2 by 4 by 4 MPI processor grid
-  reading atoms ...
-  648 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  432 bonds
-  reading angles ...
-  216 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-  read_data CPU = 0.020 seconds
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water_box.key
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
-  repulsion: cut 7 taper 6 rscale 0 0 1 1
-  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
-  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 9
-  ghost atom cutoff = 9
-  binsize = 4.5, bins = 5 5 5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair hippo, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  AMOEBA/HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 57.03 | 57.04 | 57.3 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
-        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
-        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
-        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
-        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
-        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
-        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
-        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
-        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
-        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
-       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
-Loop time of 1.60312 on 32 procs for 100 steps with 648 atoms
-
-Performance: 5.389 ns/day, 4.453 hours/ns, 62.378 timesteps/s
-99.8% CPU use with 32 MPI tasks x no OpenMP threads
-
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.019742 0.012493
-  Repulse time: 0.0675395 4.27399
-  Disp    time: 0.142632 9.02596
-  Mpole   time: 0.265051 16.7728
-  Induce  time: 0.740525 46.8614
-  Polar   time: 0.332551 21.0442
-  Qxfer   time: 0.0121995 0.772001
-  Total   time: 1.58025
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.5773     | 1.5814     | 1.5855     |   0.2 | 98.65
-Bond    | 0.00015755 | 0.00023663 | 0.0003199  |   0.0 |  0.01
-Neigh   | 0.00036065 | 0.00038248 | 0.00042908 |   0.0 |  0.02
-Comm    | 0.01209    | 0.016226   | 0.020477   |   1.7 |  1.01
-Output  | 0.0037797  | 0.0038027  | 0.0040217  |   0.1 |  0.24
-Modify  | 0.00010094 | 0.00013624 | 0.00018983 |   0.0 |  0.01
-Other   |            | 0.0008996  |            |       |  0.06
-
-Nlocal:          20.25 ave          27 max          12 min
-Histogram: 1 1 3 1 6 2 10 4 2 2
-Nghost:        1379.75 ave        1408 max        1345 min
-Histogram: 2 4 1 3 3 4 4 3 2 6
-Neighs:        3077.81 ave        4233 max        1858 min
-Histogram: 1 3 1 4 5 7 6 2 1 2
-
-Total # of neighbors = 98490
-Ave neighs/atom = 151.99074
-Ave special neighs/atom = 2
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index 3d871747b6..565d3f23fe 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -10,6 +10,8 @@
 #   -bitorsion file = LAMMPS fix bitorsion file to output (required if BiTorsions)
 #   -nopbc = non-periodic system (default)
 #   -pbc xhi yhi zhi = periodic system from 0 to hi in each dimension (optional)
+#   -rep Nx Ny Nz outfile = replicate periodic system by Nx by Ny by Nz (optional)
+#      outfile = new xyz file to write out, Null if no file
 
 # Author: Steve Plimpton
 
@@ -43,8 +45,10 @@ def error(txt=""):
 class XYZfile:
   def __init__(self,file):
     lines = open(file,'r').readlines()
+    header = lines[0]
     natoms = int(lines[0].split()[0])
     id = []
+    label = []
     type = []
     x = []
     y = []
@@ -54,6 +58,7 @@ class XYZfile:
     for line in lines[1:natoms+1]:
       words = line.split()
       id.append(int(words[0]))
+      label.append(words[1])
       x.append(words[2])
       y.append(words[3])
       z.append(words[4])
@@ -61,15 +66,171 @@ class XYZfile:
       blist = words[6:]
       blist = [int(one) for one in blist]
       bonds.append(blist)
-      
+
+    self.header = header
     self.natoms = natoms
     self.id = id
+    self.label = label
     self.type = type
     self.x = x
     self.y = y
     self.z = z
     self.bonds = bonds
 
+  # set bond images flags in each dim for each bond of each atom
+  # used for replication of a periodic system
+  # 0 = bond partner is closer then half box in dim
+  # -1 = bond partner is on other side of lower box bound in dim
+  # +1 = bond partner is on other side of upper box bound in dim
+
+  def bond_images(self):
+
+    xhalfsq = 0.25 * boxhi[0]*boxhi[0]
+    yhalfsq = 0.25 * boxhi[1]*boxhi[1]
+    zhalfsq = 0.25 * boxhi[2]*boxhi[2]
+  
+    x = self.x
+    y = self.y
+    z = self.z
+    bonds = self.bonds
+    imageflags = []
+    
+    for i in range(self.natoms):
+      xi = float(x[i])
+      yi = float(y[i])
+      zi = float(z[i])
+      oneflags = []
+      
+      for j in bonds[i]:
+        xj = float(x[j-1])
+        yj = float(y[j-1])
+        zj = float(z[j-1])
+        dx = xi - xj
+        dy = yi - yj
+        dz = zi - zj
+
+        if dx*dx <= xhalfsq: ximage = 0
+        elif xi < xj: ximage = -1
+        elif xi > xj: ximage = 1
+        if dy*dy <= yhalfsq: yimage = 0
+        elif yi < yj: yimage = -1
+        elif yi > yj: yimage = 1
+        if dz*dz <= zhalfsq: zimage = 0
+        elif zi < zj: zimage = -1
+        elif zi > zj: zimage = 1
+        oneflags.append((ximage,yimage,zimage))
+        
+      imageflags.append(oneflags)
+
+    self.imageflags = imageflags
+
+  # replicate system by Nx and Ny and Nz in each dim
+  # rebuild data structs (except imageflags) in this class
+  # also alter global boxhi
+  
+  def replicate(self,nx,ny,nz):
+
+    natoms = self.natoms
+    id = self.id
+    label = self.label
+    type = self.type
+    x = self.x
+    y = self.y
+    z = self.z
+    bonds = self.bonds
+    imageflags = self.imageflags
+    
+    xbox = boxhi[0]
+    ybox = boxhi[1]
+    zbox = boxhi[2]
+    
+    idnew = []
+    labelnew = []
+    typenew = []
+    xnew = []
+    ynew = []
+    znew = []
+    bondsnew = []
+
+    count = 0
+    for k in range(nz):
+      for j in range(ny):
+        for i in range(nx):
+          for m in range(natoms):
+            count += 1
+            idnew.append(count)
+            labelnew.append(label[m])
+            typenew.append(type[m])
+            xnew.append(str(float(x[m]) + i*xbox))
+            ynew.append(str(float(y[m]) + j*ybox))
+            znew.append(str(float(z[m]) + k*zbox))
+
+            oneflags = imageflags[m]
+            onebonds = []
+            
+            for n,mbond in enumerate(bonds[m]):
+
+              # ijk new = which replicated box the mbond atom is in
+              
+              if oneflags[n][0] == 0: inew = i
+              elif oneflags[n][0] == -1: inew = i - 1
+              elif oneflags[n][0] == 1: inew = i + 1
+              if inew < 0: inew = nx-1
+              if inew == nx: inew = 0
+                  
+              if oneflags[n][1] == 0: jnew = j
+              elif oneflags[n][1] == -1: jnew = j - 1
+              elif oneflags[n][1] == 1: jnew = j + 1
+              if jnew < 0: jnew = ny-1
+              if jnew == ny: jnew = 0
+                  
+              if oneflags[n][2] == 0: knew = k
+              elif oneflags[n][2] == -1: knew = k - 1
+              elif oneflags[n][2] == 1: knew = k + 1
+              if knew < 0: knew = nz-1
+              if knew == nz: knew = 0
+
+              # bondnew = replicated atom ID of bond partner
+              # based on replication box (inew,jnew,knew) that owns it
+              
+              bondnew = mbond + natoms*(knew*ny*nx + jnew*nx + inew)
+              onebonds.append(bondnew)
+              
+            bondsnew.append(onebonds)
+            
+    self.natoms = natoms * nx*ny*nz
+    self.id = idnew
+    self.label = labelnew
+    self.type = typenew
+    self.x = xnew
+    self.y = ynew
+    self.z = znew
+    self.bonds = bondsnew
+
+  # write out new xyzfile for replicated system
+  
+  def output(self,outfile):
+    fp = open(outfile,'w')
+    words = self.header.split()
+    print >>fp,self.natoms,"replicated",' '.join(words[1:])
+
+    id = self.id
+    label = self.label
+    type = self.type
+    x = self.x
+    y = self.y
+    z = self.z
+    bonds = self.bonds
+
+    # NOTE: worry about formatting of line
+    
+    for i in range(self.natoms):
+      print >>fp,i+1,label[i],x[i],y[i],z[i],type[i],
+      for j in bonds[i]: print >>fp,j,
+      print >>fp
+    
+    fp.close()
+    
   # triplet of atoms in an angle = atom 1,2,3
   # atom2 is center atom
   # nbonds = number of atoms which atom2 is bonded to
@@ -157,6 +318,26 @@ class PRMfile:
       iline += 1
     return classes,masses
 
+  # replicate per-atom data: classes and masses
+  
+  def replicate_peratom(self,nx,ny,nz):
+    classes = self.classes
+    masses = self.masses
+    natoms = len(self.masses)
+    
+    classes_new = []
+    masses_new = []
+
+    for k in range(nz):
+      for j in range(ny):
+        for i in range(nx):
+          for m in range(natoms):
+            classes_new.append(classes[m])
+            masses_new.append(masses[m])
+
+    self.classes = classes_new
+    self.masses = masses_new
+    
   # polarization groups
   
   def polarize(self):
@@ -476,6 +657,7 @@ prmfile = ""
 datafile = ""
 bitorsionfile = ""
 pbcflag = 0
+repflag = 0
 
 iarg = 0
 while iarg < narg:
@@ -512,6 +694,15 @@ while iarg < narg:
     zhi = float(args[iarg+3])
     boxhi = [xhi,yhi,zhi]
     iarg += 4
+  elif args[iarg] == "-rep":
+    if iarg + 5 > narg: error()
+    repflag = 1
+    nxrep = int(args[iarg+1])
+    nyrep = int(args[iarg+2])
+    nzrep = int(args[iarg+3])
+    outxyz = args[iarg+4]
+    if outxyz == "NULL": outxyz = ""
+    iarg += 5
   else: error()
 
 # error check
@@ -519,12 +710,27 @@ while iarg < narg:
 if not xyzfile: error("xyzfile not specified")
 if not prmfile: error("prmfile not specified")
 if not datafile: error("datafile not specified")
-
+if not pbcflag and repflag: error("cannot replicate non-periodic system")
+if repflag and (nxrep <= 0 or nyrep <= 0 or nzrep <= 0):
+  error("replication factors <= 0 not allowed")
+    
 # read Tinker xyz and prm files
 
 xyz = XYZfile(xyzfile)
 prm = PRMfile(prmfile)
 
+# replicate system if requested
+# both in XYZ and PRM classes
+
+if repflag:
+  xyz.bond_images()
+  xyz.replicate(nxrep,nyrep,nzrep)
+  if outxyz: xyz.output(outxyz)
+  prm.replicate_peratom(nxrep,nyrep,nzrep)
+  boxhi[0] *= nxrep
+  boxhi[1] *= nyrep
+  boxhi[2] *= nzrep
+  
 # create LAMMPS box bounds based on pbcflag
 
 natoms = xyz.natoms

From 217b07020452f55c6fc5d4014ccb51640858c581 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 15:31:49 -0400
Subject: [PATCH 278/585] add unit tests

---
 unittest/force-styles/tests/1-1-1.table       | 1875 +++++++++
 unittest/force-styles/tests/1-1-2.table       | 3459 +++++++++++++++++
 .../tests/atomic-pair-sw_angle_table.yaml     |   97 +
 .../tests/atomic-pair-threebody_table.yaml    |   98 +
 unittest/force-styles/tests/spce.sw           |   18 +
 unittest/force-styles/tests/spce2.3b          |   71 +
 unittest/force-styles/tests/table_CG_CG.txt   | 1203 ++++++
 .../force-styles/tests/table_CG_CG_CG.txt     | 1004 +++++
 8 files changed, 7825 insertions(+)
 create mode 100644 unittest/force-styles/tests/1-1-1.table
 create mode 100644 unittest/force-styles/tests/1-1-2.table
 create mode 100644 unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
 create mode 100644 unittest/force-styles/tests/atomic-pair-threebody_table.yaml
 create mode 100644 unittest/force-styles/tests/spce.sw
 create mode 100644 unittest/force-styles/tests/spce2.3b
 create mode 100644 unittest/force-styles/tests/table_CG_CG.txt
 create mode 100644 unittest/force-styles/tests/table_CG_CG_CG.txt

diff --git a/unittest/force-styles/tests/1-1-1.table b/unittest/force-styles/tests/1-1-1.table
new file mode 100644
index 0000000000..76d8f8a9ec
--- /dev/null
+++ b/unittest/force-styles/tests/1-1-1.table
@@ -0,0 +1,1875 @@
+ENTRY1
+N 12 rmin 2.55 rmax 3.65
+
+1 2.55 2.55 3.75 -867.212 -611.273 867.212 21386.8 611.273 -21386.8  0.0
+2 2.55 2.55 11.25 -621.539 -411.189 621.539 5035.95 411.189 -5035.95  0.0
+3 2.55 2.55 18.75 -394.167 -243.287 394.167 1722.21 243.287 -1722.21  0.0
+4 2.55 2.55 26.25 -218.789 -127.402 218.789 560.206 127.402 -560.206  0.0
+5 2.55 2.55 33.75 -104.252 -59.5774 104.252 156.639 59.5774 -156.639  0.0
+6 2.55 2.55 41.25 -41.0722 -24.6716 41.072 36.4446 24.6716 -36.4446  0.0
+7 2.55 2.55 48.75 -12.357 -8.38061 12.3571 7.1117 8.38062 -7.1117  0.0
+8 2.55 2.55 56.25 -2.29912 -1.68047 2.29907 0.91657 1.68048 -0.916568  0.0
+9 2.55 2.55 63.75 -0.0509977 0.327321 0.0509129 -0.304729 -0.327319 0.30474  0.0
+10 2.55 2.55 71.25 0.0345509 0.431792 -0.0345867 -0.382614 -0.431782 0.382616  0.0
+11 2.55 2.55 78.75 -0.00019898 0.179593 0.000319523 -0.292658 -0.179608 0.292661  0.0
+12 2.55 2.55 86.25 0.154169 0.138217 -0.154088 -0.302917 -0.138224 0.302914  0.0
+13 2.55 2.55 93.75 0.327691 0.263922 -0.327675 -0.340147 -0.263894 0.340148  0.0
+14 2.55 2.55 101.25 0.382895 0.350591 -0.382883 -0.297308 -0.350546 0.297312  0.0
+15 2.55 2.55 108.75 0.300955 0.297417 -0.300746 -0.173862 -0.297437 0.173872  0.0
+16 2.55 2.55 116.25 0.138507 0.141879 -0.138328 -0.0349372 -0.1418 0.0349415  0.0
+17 2.55 2.55 123.75 -0.0287949 -0.0286834 0.0286744 0.065848 0.0287665 -0.0658601  0.0
+18 2.55 2.55 131.25 -0.160323 -0.164235 0.160302 0.120341 0.164191 -0.120297  0.0
+19 2.55 2.55 138.75 -0.274013 -0.280673 0.274077 0.156939 0.280642 -0.156913  0.0
+20 2.55 2.55 146.25 -0.42361 -0.430992 0.423711 0.212433 0.430824 -0.212358  0.0
+21 2.55 2.55 153.75 -0.648177 -0.651719 0.648516 0.305821 0.651726 -0.305791  0.0
+22 2.55 2.55 161.25 -0.93181 -0.926724 0.931895 0.426805 0.926702 -0.426778  0.0
+23 2.55 2.55 168.75 -1.20276 -1.18735 1.20273 0.541966 1.18745 -0.542019  0.0
+24 2.55 2.55 176.25 -1.36933 -1.34705 1.3691 0.612284 1.34703 -0.612297  0.0
+25 2.55 2.65 3.75 -784.444 -675.519 784.444 19696.9 675.519 -19696.9  0.0
+26 2.55 2.65 11.25 -542.941 -440.852 542.941 5300.59 440.852 -5300.59  0.0
+27 2.55 2.65 18.75 -325.839 -241.234 325.839 1817.37 241.234 -1817.37  0.0
+28 2.55 2.65 26.25 -169.421 -111.015 169.421 580.214 111.015 -580.214  0.0
+29 2.55 2.65 33.75 -74.994 -43.3669 74.994 155.496 43.3669 -155.496  0.0
+30 2.55 2.65 41.25 -27.0736 -14.8824 27.0736 33.1152 14.8824 -33.1152  0.0
+31 2.55 2.65 48.75 -7.12613 -4.62454 7.12621 5.36809 4.62453 -5.36811  0.0
+32 2.55 2.65 56.25 -0.874199 -1.13723 0.874234 0.34195 1.13723 -0.341919  0.0
+33 2.55 2.65 63.75 0.204812 -0.0406907 -0.204883 -0.442652 0.0407084 0.442642  0.0
+34 2.55 2.65 71.25 0.0904568 0.154881 -0.0905494 -0.435451 -0.154894 0.435459  0.0
+35 2.55 2.65 78.75 0.0458835 0.126591 -0.0460614 -0.333955 -0.126573 0.33396  0.0
+36 2.55 2.65 86.25 0.168148 0.163197 -0.168343 -0.309845 -0.163197 0.309848  0.0
+37 2.55 2.65 93.75 0.296449 0.261093 -0.296361 -0.307947 -0.261084 0.307954  0.0
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diff --git a/unittest/force-styles/tests/1-1-2.table b/unittest/force-styles/tests/1-1-2.table
new file mode 100644
index 0000000000..528627f03a
--- /dev/null
+++ b/unittest/force-styles/tests/1-1-2.table
@@ -0,0 +1,3459 @@
+ENTRY1
+N 12 rmin 2.55 rmax 3.65
+
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+2 2.55 2.55 11.25 -621.539 -411.189 621.539 5035.95 411.189 -5035.95  0.0
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+3419 3.65 3.55 78.75 -0.00914792 0.00752484 0.00914884 -0.00123739 -0.00752489 0.00123748  0.0
+3420 3.65 3.55 86.25 -0.0111926 0.00607339 0.0111914 -0.00180791 -0.00607396 0.00180784  0.0
+3421 3.65 3.55 93.75 -0.0109307 0.00306489 0.0109307 -0.00110181 -0.00306532 0.00110186  0.0
+3422 3.65 3.55 101.25 -0.0077646 0.00146913 0.00776434 0.000281463 -0.00146817 -0.000281676  0.0
+3423 3.65 3.55 108.75 -0.00177445 0.00282649 0.00177504 0.000276509 -0.00282655 -0.00027648  0.0
+3424 3.65 3.55 116.25 0.00630219 0.00656393 -0.00630239 -0.00161604 -0.0065638 0.00161557  0.0
+3425 3.65 3.55 123.75 0.0142754 0.0104985 -0.0142748 -0.00404929 -0.0104982 0.00404958  0.0
+3426 3.65 3.55 131.25 0.0185262 0.0121463 -0.0185258 -0.00537147 -0.0121454 0.00537123  0.0
+3427 3.65 3.55 138.75 0.016205 0.0102423 -0.0162052 -0.00485693 -0.0102423 0.00485692  0.0
+3428 3.65 3.55 146.25 0.00744851 0.00528258 -0.00744923 -0.00289648 -0.00528247 0.00289629  0.0
+3429 3.65 3.55 153.75 -0.0047483 -0.0011129 0.0047475 -0.000439985 0.00111111 0.000440653  0.0
+3430 3.65 3.55 161.25 -0.0165726 -0.00720789 0.0165725 0.00167706 0.00720864 -0.00167778  0.0
+3431 3.65 3.55 168.75 -0.0252959 -0.0117744 0.0252957 0.00306582 0.0117749 -0.00306615  0.0
+3432 3.65 3.55 176.25 -0.0297657 -0.0141745 0.0297651 0.00371221 0.0141748 -0.00371261  0.0
+3433 3.65 3.65 3.75 1.34179 1.8764 -1.34179 -2.21207 -1.8764 2.21207  0.0
+3434 3.65 3.65 11.25 0.674722 0.975627 -0.674722 -1.01114 -0.975627 1.01114  0.0
+3435 3.65 3.65 18.75 0.218094 0.365855 -0.218094 -0.384938 -0.365855 0.384938  0.0
+3436 3.65 3.65 26.25 0.034533 0.0959486 -0.034533 -0.0883541 -0.0959486 0.0883541  0.0
+3437 3.65 3.65 33.75 0.000906004 0.0183831 -0.000905993 -0.00778172 -0.0183832 0.00778172  0.0
+3438 3.65 3.65 41.25 0.00132048 0.00271731 -0.00132051 0.00071098 -0.00271729 -0.000710997  0.0
+3439 3.65 3.65 48.75 0.000821636 -0.000306112 -0.00082155 0.000743727 0.000306079 -0.000743719  0.0
+3440 3.65 3.65 56.25 0.00055949 -0.000894959 -0.000559485 0.000325653 0.000894939 -0.000325638  0.0
+3441 3.65 3.65 63.75 0.000919031 -0.00134167 -0.000918928 -0.000425567 0.0013417 0.000425618  0.0
+3442 3.65 3.65 71.25 0.00068388 -0.00161126 -0.000683975 -0.000595268 0.00161117 0.000595242  0.0
+3443 3.65 3.65 78.75 0.000214632 -0.00126472 -0.000214751 -0.000489084 0.00126474 0.000489099  0.0
+3444 3.65 3.65 86.25 8.67817e-06 -0.000701107 -8.75836e-06 -0.000274181 0.00070111 0.000274184  0.0
+3445 3.65 3.65 93.75 1.71384e-06 -0.000443281 -1.76788e-06 0.000154524 0.000443329 -0.000154528  0.0
+3446 3.65 3.65 101.25 1.95029e-05 -0.000477718 -1.95794e-05 0.000567489 0.000477841 -0.000567493  0.0
+3447 3.65 3.65 108.75 7.48783e-05 -0.00049436 -7.48748e-05 0.000683729 0.000494453 -0.000683746  0.0
+3448 3.65 3.65 116.25 0.000265232 -0.000391767 -0.000265328 0.00052426 0.000391822 -0.000524261  0.0
+3449 3.65 3.65 123.75 0.000509939 -0.000400182 -0.000509922 0.000310119 0.000400276 -0.000310147  0.0
+3450 3.65 3.65 131.25 0.000525607 -0.000787876 -0.000525615 0.000228989 0.000787858 -0.00022897  0.0
+3451 3.65 3.65 138.75 0.000108536 -0.00156718 -0.000108471 0.000330074 0.00156723 -0.000330079  0.0
+3452 3.65 3.65 146.25 -0.000640149 -0.00249673 0.000640125 0.000548861 0.00249673 -0.000548895  0.0
+3453 3.65 3.65 153.75 -0.0014021 -0.00329158 0.00140212 0.000784814 0.00329161 -0.000784826  0.0
+3454 3.65 3.65 161.25 -0.00190979 -0.00380299 0.00190977 0.000966445 0.00380303 -0.000966483  0.0
+3455 3.65 3.65 168.75 -0.00211603 -0.00404799 0.00211605 0.00107292 0.004048 -0.00107292  0.0
+3456 3.65 3.65 176.25 -0.00215132 -0.00412886 0.00215137 0.00111754 0.00412895 -0.00111757  0.0
diff --git a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
new file mode 100644
index 0000000000..b8eae7848b
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
@@ -0,0 +1,97 @@
+---
+lammps_version: 4 May 2022
+tags: generated
+date_generated: Wed Jun  1 15:17:22 2022
+epsilon: 1e-12
+skip_tests: single
+prerequisites: ! |
+  pair sw/angle/table
+  pair table
+pre_commands: ! |
+  variable units index real
+  variable newton_pair delete
+  variable newton_pair index on
+  shell cp ${input_dir}/table_CG_CG_CG.txt .
+post_commands: ! ""
+input_file: in.metal
+pair_style: hybrid/overlay table linear 1200 sw/angle/table
+pair_coeff: ! |
+  * * table ${input_dir}/table_CG_CG.txt VOTCA
+  * * sw/angle/table ${input_dir}/spce.sw type type
+extract: ! ""
+natoms: 32
+init_vdwl: 2428.9633428241673
+init_coul: 0
+init_stress: ! |2-
+   2.1799808252981104e+04  2.2098847758334741e+04  1.5227317495796946e+04  5.5915487284825185e+03  4.2330141376182507e+02 -2.1635648030093221e+03
+init_forces: ! |2
+    1 -3.5272456427265922e+02  4.7896703188444229e+02  7.6160632749768567e+01
+    2 -2.2734507500176406e+01 -1.5821645847684510e+02  1.1028261572305695e+02
+    3 -3.6932223674029137e+02  1.7315628979419187e+03 -5.2288079251214720e+02
+    4  3.1116044194470057e+01 -3.1009878149268530e+01 -6.8414290700926671e+01
+    5  1.2157567668233901e+03  1.3361425827696451e+03 -2.4428700622833938e+02
+    6  2.1498603159595226e+02  1.2379258234822432e+01 -1.8192892150594932e+02
+    7 -5.8065242995364076e+02  6.3615913954340272e+02 -5.8940661342540871e+01
+    8 -2.9330102622037936e+02 -1.4478456371145094e+02  3.4992669050834974e+02
+    9  5.4581529315399578e+01 -1.0085658890730177e+02 -4.3539166606697755e+01
+   10 -7.5328757518773557e+02 -1.9208550331031577e+03 -5.9929086772884966e+02
+   11 -6.2073979508185595e+01 -9.3172505877146349e+01  8.8201736909256510e+01
+   12  5.2022495622775352e+02 -6.4668600468680108e+02 -1.8086255931588799e+01
+   13 -1.4637585277113917e+02 -2.4193749312797078e+01 -1.3497675472534843e+02
+   14  2.2785633726795228e+02 -1.4050021950202930e+02  4.2957377860079254e+02
+   15 -4.1589593903912913e+01  5.6849936807240290e+01 -5.3315771137404397e+01
+   16  5.0207265346701280e+02 -4.3553084670415353e+02  2.2270110539464073e+02
+   17  2.7243217976852867e+02  6.7842110608020960e+02 -1.8488293016613730e+02
+   18 -1.6339467540544510e+03 -8.6208840396403559e+02 -5.2809809085219297e+02
+   19 -1.8146991394127588e+03 -1.4248970633821093e+03  1.6246778777497133e+02
+   20  5.0143947854312678e+01  3.0349353798587607e+01 -7.6753179337391444e+01
+   21  1.1359392702527382e+03  6.7780617382057903e+02 -2.1777379118829096e+01
+   22  2.6318213617558456e+01 -1.1442799194941128e+02 -4.0723882345600529e+01
+   23  1.0173532367943421e+03  1.4870722398544501e+03 -3.3061556638580618e+02
+   24  1.8951324945224176e+03  1.3655558041004167e+03  6.3746947970957035e+02
+   25  2.1139286860441129e+02 -1.4343085616543428e+02 -2.4472193090284622e+02
+   26 -6.6054117554868481e+02 -1.7214679588856484e+03  1.1872792057456782e+03
+   27  3.8554823693482177e+02 -2.4263768110018356e+02 -1.4505783275426307e+01
+   28 -1.6156920382667545e+02  3.2681073686927527e+02  4.0195534333261003e+02
+   29  1.0269877810330740e+03  1.0972018261937728e+03 -4.9239365569732279e+01
+   30 -7.7183246664884393e+01 -1.1163723935859770e+02 -5.6015149765282524e+02
+   31  2.7330076741933460e+01 -6.2134053241130312e+02  3.7926314422192496e+02
+   32 -1.8451713394504984e+03 -9.7754451225108528e+02 -6.8151426644039077e+01
+run_vdwl: 2428.764401023566
+run_coul: 0
+run_stress: ! |2-
+   2.1807179009069081e+04  2.2096249577665836e+04  1.5217251424717178e+04  5.5876293741471409e+03  4.2481794037948595e+02 -2.1641073132805273e+03
+run_forces: ! |2
+    1 -3.5657232205619187e+02  4.8051759317525114e+02  7.4589821279043520e+01
+    2 -2.2890330563537752e+01 -1.5847929947391452e+02  1.1057024581491029e+02
+    3 -3.7048240284136381e+02  1.7274339155425446e+03 -5.2721183867080663e+02
+    4  3.1213113517876284e+01 -3.0972108629752253e+01 -6.8362160774369471e+01
+    5  1.2131778379678060e+03  1.3324719919494626e+03 -2.4196312117000102e+02
+    6  2.1588387878389867e+02  1.2017400433555963e+01 -1.8323099068613300e+02
+    7 -5.8298397256607473e+02  6.3858638821865122e+02 -5.9272595884065503e+01
+    8 -2.9450691866540427e+02 -1.4488601302098704e+02  3.5084177622838757e+02
+    9  5.5071730152343321e+01 -1.0126346692429934e+02 -4.3948685147789718e+01
+   10 -7.4709028759946739e+02 -1.9173399004644243e+03 -5.9495231666550546e+02
+   11 -6.1959233740417524e+01 -9.3373357444258517e+01  8.7926257027673998e+01
+   12  5.2278142223716191e+02 -6.4849088771234563e+02 -1.8113808074276363e+01
+   13 -1.4714650249643290e+02 -2.5131629765603009e+01 -1.3479374072464537e+02
+   14  2.2857040301009684e+02 -1.3768541975979431e+02  4.2806018886113947e+02
+   15 -4.1477060277693703e+01  5.7115876564426109e+01 -5.3039366059682528e+01
+   16  4.9944201304657383e+02 -4.3383072035483559e+02  2.2091297501303973e+02
+   17  2.7228851840542382e+02  6.7799738753924669e+02 -1.8446508468678948e+02
+   18 -1.6336221792482595e+03 -8.5972791234834551e+02 -5.2898505983077177e+02
+   19 -1.8135957890859013e+03 -1.4238141052528933e+03  1.6225337159545035e+02
+   20  5.0092828583367634e+01  3.0471251647078265e+01 -7.6722240263741099e+01
+   21  1.1355438484696886e+03  6.7519841904221255e+02 -2.0182855479720033e+01
+   22  2.6571960650017800e+01 -1.1420696745726380e+02 -4.0529746043707348e+01
+   23  1.0263737261398123e+03  1.4932072283307180e+03 -3.2636823427367165e+02
+   24  1.8952730712010357e+03  1.3642712022544688e+03  6.3847090965522716e+02
+   25  2.1193565520738500e+02 -1.4318069871618528e+02 -2.4487119695300959e+02
+   26 -6.5812362830257700e+02 -1.7188102078185152e+03  1.1859492616184705e+03
+   27  3.8565010020982788e+02 -2.4238978364677456e+02 -1.4837594446360082e+01
+   28 -1.6123154438363622e+02  3.2723676308792528e+02  4.0126611479067810e+02
+   29  1.0251768164068674e+03  1.0954706244344939e+03 -4.9292343676448787e+01
+   30 -7.7077129341229522e+01 -1.1123357160671468e+02 -5.6043482841374544e+02
+   31  2.5726118886179297e+01 -6.2166714125994793e+02  3.8003828834174129e+02
+   32 -1.8520137417071724e+03 -9.8551285056318022e+02 -6.9301402300522653e+01
+...
diff --git a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
new file mode 100644
index 0000000000..605f18a9a6
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
@@ -0,0 +1,98 @@
+---
+lammps_version: 4 May 2022
+tags: generated
+date_generated: Wed Jun  1 15:28:13 2022
+epsilon: 1e-05
+skip_tests: single
+prerequisites: ! |
+  pair threebody/table
+  pair table
+pre_commands: ! |
+  variable units index real
+  variable newton_pair delete
+  variable newton_pair index on
+  shell cp ${input_dir}/1-1-1.table .
+  shell cp ${input_dir}/1-1-2.table .
+post_commands: ! ""
+input_file: in.metal
+pair_style: hybrid/overlay table linear 1200 threebody/table
+pair_coeff: ! |
+  * * table ${input_dir}/table_CG_CG.txt VOTCA
+  * * threebody/table ${input_dir}/spce2.3b type1 type2
+extract: ! ""
+natoms: 32
+init_vdwl: 1491.9850663210582
+init_coul: 0
+init_stress: ! |2-
+   2.1388163370760823e+04  2.1664558645983379e+04  1.4729243404366314e+04  5.6495516964437775e+03  5.1637900223635859e+02 -2.2491014848350428e+03
+init_forces: ! |2
+    1 -3.4809429741393029e+02  4.6567597414239913e+02  9.4441973687110405e+01
+    2 -1.8412192720214428e+01 -1.6122507911305391e+02  1.1798397229543718e+02
+    3 -3.6959552927057359e+02  1.7366664628134174e+03 -5.2433878744101696e+02
+    4  1.9704833162904933e+01 -2.8473480842310366e+01 -7.6632873700899410e+01
+    5  1.2286660791793993e+03  1.3189646599149826e+03 -2.5750328829062335e+02
+    6  2.3230773636573508e+02  1.3236909769358112e+01 -1.6536673989911372e+02
+    7 -5.9250555047871524e+02  6.4419772822168966e+02 -7.3421471775369668e+01
+    8 -2.7993451614515635e+02 -1.3398848087050882e+02  3.4786818228776917e+02
+    9  6.0102535250319256e+01 -8.2958743522890487e+01 -4.2554780357129808e+01
+   10 -7.7091710125156442e+02 -1.9316366702146124e+03 -5.7574889508217711e+02
+   11 -6.6141742740805213e+01 -8.9045678804585251e+01  9.2760444861105910e+01
+   12  5.3526455218407943e+02 -6.5780369404995440e+02 -9.4845914108869884e+00
+   13 -1.6564083090865202e+02 -2.1519923677640854e+01 -1.3123092115579615e+02
+   14  2.3337854905367016e+02 -1.1893053800382607e+02  4.3706653618942192e+02
+   15 -4.7292738629250245e+01  6.1031002391688908e+01 -4.2739580007555375e+01
+   16  5.0083107755149183e+02 -4.2750321084667428e+02  2.3013161197871258e+02
+   17  2.9344728675986164e+02  6.8063155134388398e+02 -1.9478515772339574e+02
+   18 -1.6545067282255825e+03 -8.7660521680902912e+02 -5.2486018536431391e+02
+   19 -1.7992841953748712e+03 -1.4223424241054529e+03  1.3975194023223264e+02
+   20  5.3624371129881432e+01  4.2727424976681945e+01 -7.2478104483156997e+01
+   21  1.0897088707455639e+03  7.2603975137317627e+02 -5.1120443430894568e+01
+   22  2.9564358575254730e+01 -1.1955500923091164e+02 -5.6658561557696522e+01
+   23  1.0024095663866029e+03  1.4815830194767184e+03 -3.4241061954729582e+02
+   24  1.8958818608698684e+03  1.3513089573990835e+03  6.4474764645157461e+02
+   25  2.1916799984257568e+02 -1.3480959959762640e+02 -2.5143909195778633e+02
+   26 -6.7819370861387029e+02 -1.7332731917983826e+03  1.1759045104066886e+03
+   27  3.9534539412579926e+02 -2.5831579543312483e+02 -3.0068663848303565e+01
+   28 -1.7049475634836011e+02  3.0557653380225258e+02  3.9667516538156866e+02
+   29  1.0124807267829628e+03  1.0704993768753102e+03 -6.6827000765975839e+01
+   30 -6.0958426550901464e+01 -1.2048001317378247e+02 -5.4659311407722760e+02
+   31  2.7988221050038256e+01 -6.0346016941066136e+02  3.8578368661473195e+02
+   32 -1.8079021293566357e+03 -9.7620852873268325e+02 -2.6848072654532874e+01
+run_vdwl: 1491.7709826398068
+run_coul: 0
+run_stress: ! |2-
+   2.1425064502585417e+04  2.1669158423280089e+04  1.4747818832883342e+04  5.6707077802984231e+03  5.4904652273389740e+02 -2.2288016407219948e+03
+run_forces: ! |2
+    1 -3.5191405522221208e+02  4.6719496439671821e+02  9.5160203317446630e+01
+    2 -1.8514912253517174e+01 -1.6167539395717191e+02  1.1813103212569202e+02
+    3 -3.7131956856014324e+02  1.7323797805692438e+03 -5.3074350641727199e+02
+    4  1.9443697338922082e+01 -2.8705869694043574e+01 -7.6619749545143492e+01
+    5  1.2260941309164493e+03  1.3152677694284498e+03 -2.5516802038260235e+02
+    6  2.3322089165638701e+02  1.2862869405899247e+01 -1.6667928243690179e+02
+    7 -5.9486664911064634e+02  6.4667229208938795e+02 -7.3770515588557785e+01
+    8 -2.8115980510834169e+02 -1.3411610929266357e+02  3.4879265918581427e+02
+    9  6.0619815294130184e+01 -8.3407515617420799e+01 -4.2999027435430953e+01
+   10 -7.6429388783007221e+02 -1.9278828213213337e+03 -5.7135063514687909e+02
+   11 -6.6016349831195143e+01 -8.9273528569753211e+01  9.2448231530143218e+01
+   12  5.3785966085411701e+02 -6.5959880855240010e+02 -9.4946135547062909e+00
+   13 -1.6641765862714641e+02 -2.2476690068776783e+01 -1.3101354808256795e+02
+   14  2.3412385380018750e+02 -1.1604834858772836e+02  4.3551831586668749e+02
+   15 -4.7170704261276846e+01  6.1314362285436715e+01 -4.2456307464845409e+01
+   16  4.9810572379063296e+02 -4.2579585263982955e+02  2.2832018077001956e+02
+   17  2.8312588438935751e+02  6.6818248758640414e+02 -2.0387201756671962e+02
+   18 -1.6531905535811466e+03 -8.7325660040293678e+02 -5.2578287557408930e+02
+   19 -1.7717540076086393e+03 -1.4078190114507104e+03  1.5867151421748673e+02
+   20  5.3592891283041261e+01  4.2790401518478163e+01 -7.2482601253922383e+01
+   21  1.0838596264146349e+03  7.2319003723887010e+02 -4.8376931553139812e+01
+   22  2.9966891580030588e+01 -1.1952124544144279e+02 -5.6490752521580006e+01
+   23  1.0114992761256929e+03  1.4877360943225701e+03 -3.3815548489754946e+02
+   24  1.8960185852616901e+03  1.3500190426973886e+03  6.4578239684187895e+02
+   25  2.1972099306244061e+02 -1.3453156341222555e+02 -2.5160650947118697e+02
+   26 -6.7764066859903267e+02 -1.7320367725724675e+03  1.1718183638063283e+03
+   27  3.9544661983654925e+02 -2.5857342971810368e+02 -3.0379689818002142e+01
+   28 -1.7960213685989305e+02  3.0633168671228430e+02  3.8807838388686309e+02
+   29  1.0106463589881000e+03  1.0687745018889480e+03 -6.6861303703586529e+01
+   30 -6.0852844150139362e+01 -1.2007219497990148e+02 -5.4687005523315872e+02
+   31  2.6341847548417515e+01 -6.0380405513895437e+02  3.8656694437683996e+02
+   32 -1.8149728033842284e+03 -9.8411584459831852e+02 -2.8109959690485834e+01
+...
diff --git a/unittest/force-styles/tests/spce.sw b/unittest/force-styles/tests/spce.sw
new file mode 100644
index 0000000000..8b0fd70f61
--- /dev/null
+++ b/unittest/force-styles/tests/spce.sw
@@ -0,0 +1,18 @@
+type
+type
+type
+1 #epsilon in kcal/mol
+1 #sigma in dimensionless
+3.7 # a in Ang
+1.0 #lambda dimensionless
+0.8 #gamma in Ang
+0.0 #costheta0 dimensionless
+0 #two body part A=0
+0 #two body part B=0
+0 #two body part p=0
+0 #two body part q=0
+0.0 # use the standard Stillinger-Weber cutoff
+table_CG_CG_CG.txt
+VOTCA
+linear
+1001
diff --git a/unittest/force-styles/tests/spce2.3b b/unittest/force-styles/tests/spce2.3b
new file mode 100644
index 0000000000..52fcd1e5e9
--- /dev/null
+++ b/unittest/force-styles/tests/spce2.3b
@@ -0,0 +1,71 @@
+type1
+type1
+type1
+3.7 # cut in Ang
+1-1-1.table
+ENTRY1
+linear
+12
+type1
+type1
+type2
+3.7 # cut in Ang
+1-1-2.table
+ENTRY1
+linear
+12
+type1
+type2
+type1
+3.7 # cut in Ang
+1-1-2.table
+ENTRY1
+linear
+12
+type1
+type2
+type2
+3.7 # cut in Ang
+1-1-1.table
+ENTRY1
+linear
+12
+type2
+type1
+type1
+3.7 # cut in Ang
+1-1-1.table
+ENTRY1
+linear
+12
+type2
+type1
+type2
+3.7 # cut in Ang
+1-1-2.table
+ENTRY1
+linear
+12
+type2
+type2
+type1
+3.7 # cut in Ang
+1-1-2.table
+ENTRY1
+linear
+12
+type2
+type2
+type2
+3.7 # cut in Ang
+1-1-1.table
+ENTRY1
+linear
+12
+
+
+
+
+
+
+
diff --git a/unittest/force-styles/tests/table_CG_CG.txt b/unittest/force-styles/tests/table_CG_CG.txt
new file mode 100644
index 0000000000..f4ccdd4b4e
--- /dev/null
+++ b/unittest/force-styles/tests/table_CG_CG.txt
@@ -0,0 +1,1203 @@
+VOTCA
+N 1200 R 0.010000 12.000000
+
+1 1.0000000000e-02 1.5390100510e+15 2.1517330910e+16
+2 2.0000000000e-02 1.3370836560e+15 1.8774943350e+16
+3 3.0000000000e-02 1.1616510900e+15 1.6231560530e+16
+4 4.0000000000e-02 1.0092362200e+15 1.4101892510e+16
+5 5.0000000000e-02 8.7681900090e+14 1.2251648380e+16
+6 6.0000000000e-02 7.6177563290e+14 1.0644166230e+16
+7 7.0000000000e-02 6.6182657340e+14 9.2475943770e+15
+8 8.0000000000e-02 5.7499136800e+14 8.0342602660e+15
+9 9.0000000000e-02 4.9954940840e+14 6.9801221150e+15
+10 1.0000000000e-01 4.3400583970e+14 6.0642925570e+15
+11 1.1000000000e-01 3.7706193970e+14 5.2686247630e+15
+12 1.2000000000e-01 3.2758938550e+14 4.5773528620e+15
+13 1.3000000000e-01 2.8460789650e+14 3.9767795520e+15
+14 1.4000000000e-01 2.4726581000e+14 3.4550046890e+15
+15 1.5000000000e-01 2.1482320610e+14 3.0016894950e+15
+16 1.6000000000e-01 1.8663724620e+14 2.6078516910e+15
+17 1.7000000000e-01 1.6214943590e+14 2.2656875260e+15
+18 1.8000000000e-01 1.4087455790e+14 1.9684171380e+15
+19 1.9000000000e-01 1.2239105840e+14 1.7101502250e+15
+20 2.0000000000e-01 1.0633269330e+14 1.4857693190e+15
+21 2.1000000000e-01 9.2381272170e+13 1.2908283940e+15
+22 2.2000000000e-01 8.0260352480e+13 1.1214647680e+15
+23 2.3000000000e-01 6.9729762630e+13 9.7432255940e+14
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+25 2.5000000000e-01 5.2632310450e+13 7.3542265870e+14
+26 2.6000000000e-01 4.5726668290e+13 6.3893125110e+14
+27 2.7000000000e-01 3.9727083510e+13 5.5510003510e+14
+28 2.8000000000e-01 3.4514676520e+13 4.8226792540e+14
+29 2.9000000000e-01 2.9986165360e+13 4.1899178020e+14
+30 3.0000000000e-01 2.6051819210e+13 3.6401780550e+14
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+40 4.0000000000e-01 6.3827714970e+12 8.9185421350e+13
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+44 4.4000000000e-01 3.6364514480e+12 5.0811540850e+13
+45 4.5000000000e-01 3.1593294630e+12 4.4144793450e+13
+46 4.6000000000e-01 2.7448084480e+12 3.8352759160e+13
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+55 5.5000000000e-01 7.7404490960e+11 1.0815602820e+13
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diff --git a/unittest/force-styles/tests/table_CG_CG_CG.txt b/unittest/force-styles/tests/table_CG_CG_CG.txt
new file mode 100644
index 0000000000..d6d1c3e71e
--- /dev/null
+++ b/unittest/force-styles/tests/table_CG_CG_CG.txt
@@ -0,0 +1,1004 @@
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+910  1.63620e+02   1.2243351e+00  -7.2447323e-02
+911  1.63800e+02   1.2373500e+00  -7.2168144e-02
+912  1.63980e+02   1.2503138e+00  -7.1878988e-02
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+914  1.64340e+02   1.2760807e+00  -7.1270501e-02
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+924  1.66140e+02   1.4012323e+00  -6.7626234e-02
+925  1.66320e+02   1.4133668e+00  -6.7206635e-02
+926  1.66500e+02   1.4254249e+00  -6.6777016e-02
+927  1.66680e+02   1.4374047e+00  -6.6337343e-02
+928  1.66860e+02   1.4493045e+00  -6.5887612e-02
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+930  1.67220e+02   1.4728567e+00  -6.4960391e-02
+931  1.67400e+02   1.4845054e+00  -6.4478113e-02
+932  1.67580e+02   1.4960648e+00  -6.3970704e-02
+933  1.67760e+02   1.5075302e+00  -6.3436333e-02
+934  1.67940e+02   1.5188972e+00  -6.2876336e-02
+935  1.68120e+02   1.5301611e+00  -6.2290756e-02
+936  1.68300e+02   1.5413173e+00  -6.1679602e-02
+937  1.68480e+02   1.5523612e+00  -6.1042848e-02
+938  1.68660e+02   1.5632881e+00  -6.0380457e-02
+939  1.68840e+02   1.5740935e+00  -5.9692522e-02
+940  1.69020e+02   1.5847728e+00  -5.8978977e-02
+941  1.69200e+02   1.5953213e+00  -5.8239815e-02
+942  1.69380e+02   1.6057345e+00  -5.7475096e-02
+943  1.69560e+02   1.6160078e+00  -5.6684763e-02
+944  1.69740e+02   1.6261364e+00  -5.5868818e-02
+945  1.69920e+02   1.6361159e+00  -5.5027296e-02
+946  1.70100e+02   1.6459417e+00  -5.4160196e-02
+947  1.70280e+02   1.6556090e+00  -5.3267485e-02
+948  1.70460e+02   1.6651133e+00  -5.2349160e-02
+949  1.70640e+02   1.6744501e+00  -5.1405275e-02
+950  1.70820e+02   1.6836146e+00  -5.0435782e-02
+951  1.71000e+02   1.6926024e+00  -4.9440674e-02
+952  1.71180e+02   1.7014087e+00  -4.8420007e-02
+953  1.71360e+02   1.7100290e+00  -4.7373725e-02
+954  1.71540e+02   1.7184586e+00  -4.6301837e-02
+955  1.71720e+02   1.7266930e+00  -4.5204374e-02
+956  1.71900e+02   1.7347276e+00  -4.4081319e-02
+957  1.72080e+02   1.7425577e+00  -4.2932661e-02
+958  1.72260e+02   1.7501787e+00  -4.1758394e-02
+959  1.72440e+02   1.7575861e+00  -4.0558562e-02
+960  1.72620e+02   1.7647752e+00  -3.9333116e-02
+961  1.72800e+02   1.7717414e+00  -3.8080384e-02
+962  1.72980e+02   1.7784801e+00  -3.6795821e-02
+963  1.73160e+02   1.7849880e+00  -3.5510058e-02
+964  1.73340e+02   1.7912686e+00  -3.4260553e-02
+965  1.73520e+02   1.7973278e+00  -3.3047568e-02
+966  1.73700e+02   1.8031717e+00  -3.1867827e-02
+967  1.73880e+02   1.8088062e+00  -3.0721315e-02
+968  1.74060e+02   1.8142373e+00  -2.9608017e-02
+969  1.74240e+02   1.8194711e+00  -2.8527982e-02
+970  1.74420e+02   1.8245134e+00  -2.7481161e-02
+971  1.74600e+02   1.8293703e+00  -2.6467563e-02
+972  1.74780e+02   1.8340477e+00  -2.5487220e-02
+973  1.74960e+02   1.8385516e+00  -2.4540096e-02
+974  1.75140e+02   1.8428881e+00  -2.3626201e-02
+975  1.75320e+02   1.8470630e+00  -2.2745547e-02
+976  1.75500e+02   1.8510825e+00  -2.1898128e-02
+977  1.75680e+02   1.8549524e+00  -2.1083930e-02
+978  1.75860e+02   1.8586787e+00  -2.0302968e-02
+979  1.76040e+02   1.8622674e+00  -1.9555246e-02
+980  1.76220e+02   1.8657245e+00  -1.8840753e-02
+981  1.76400e+02   1.8690561e+00  -1.8159482e-02
+982  1.76580e+02   1.8722679e+00  -1.7511452e-02
+983  1.76760e+02   1.8753662e+00  -1.6896662e-02
+984  1.76940e+02   1.8783567e+00  -1.6315089e-02
+985  1.77120e+02   1.8812456e+00  -1.5766750e-02
+986  1.77300e+02   1.8840387e+00  -1.5251659e-02
+987  1.77480e+02   1.8867422e+00  -1.4769787e-02
+988  1.77660e+02   1.8893618e+00  -1.4321146e-02
+989  1.77840e+02   1.8919037e+00  -1.3905746e-02
+990  1.78020e+02   1.8943739e+00  -1.3523574e-02
+991  1.78200e+02   1.8967782e+00  -1.3174629e-02
+992  1.78380e+02   1.8991227e+00  -1.2858927e-02
+993  1.78560e+02   1.9014134e+00  -1.2576451e-02
+994  1.78740e+02   1.9036562e+00  -1.2327206e-02
+995  1.78920e+02   1.9058572e+00  -1.2111194e-02
+996  1.79100e+02   1.9080222e+00  -1.1928418e-02
+997  1.79280e+02   1.9101574e+00  -1.1778874e-02
+998  1.79460e+02   1.9122686e+00  -1.1662552e-02
+999  1.79640e+02   1.9143619e+00  -1.1579483e-02
+1000  1.79820e+02   1.9164432e+00  -1.1540710e-02
+1001  1.80000e+02   1.9185186e+00  -1.1513008e-02

From b45117655e77697cff3b6ab2f687cb16208be034 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 16:13:45 -0400
Subject: [PATCH 279/585] move patch release date

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

diff --git a/doc/lammps.1 b/doc/lammps.1
index 51317d8a03..cfeb23aadb 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "31 May 2022" "2022-5-31"
+.TH LAMMPS "1" "2 June 2022" "2022-6-2"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 31 May 2022
+\- Molecular Dynamics Simulator.  Version 2 June 2022
 
 .SH SYNOPSIS
 .B lmp
diff --git a/src/version.h b/src/version.h
index 13ed8f12c4..60ed7ad75f 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "31 May 2022"
+#define LAMMPS_VERSION "2 Jun 2022"

From 4bf90988e2336d5e10fd6ed270d13ef830d201f6 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Wed, 1 Jun 2022 14:52:07 -0600
Subject: [PATCH 280/585] Fix bug when comparing equal tags

---
 src/KOKKOS/pair_reaxff_kokkos.cpp | 33 ++++++++++++++++++++-----------
 1 file changed, 21 insertions(+), 12 deletions(-)

diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index 628241b8bd..7f2477adba 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -3470,6 +3470,9 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxUpdateBond<NEIGHFLAG>,
   Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,KKDeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value>> a_Cdbopi2 = d_Cdbopi2;
 
   const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
   const tagint itag = tag(i);
   const int j_start = d_bo_first[i];
   const int j_end = j_start + d_bo_num[i];
@@ -3478,6 +3481,21 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxUpdateBond<NEIGHFLAG>,
     int j = d_bo_list[jj];
     j &= NEIGHMASK;
     const tagint jtag = tag(j);
+
+    int flag = 0;
+
+    if (itag > jtag) {
+      if ((itag+jtag) % 2 == 0) flag = 1;
+    } else if (itag < jtag) {
+      if ((itag+jtag) % 2 == 1) flag = 1;
+    } else {
+      if (x(j,2)  < ztmp) flag = 1;
+      if (x(j,2) == ztmp && x(j,1)  < ytmp) flag = 1;
+      if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) flag = 1;
+    }
+
+    if (!flag) continue;
+
     const int j_index = jj - j_start;
     const F_FLOAT Cdbo_i = d_Cdbo(i,j_index);
     const F_FLOAT Cdbopi_i = d_Cdbopi(i,j_index);
@@ -3492,18 +3510,9 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxUpdateBond<NEIGHFLAG>,
       if (k != i) continue;
       const int k_index = kk - k_start;
 
-      int flag = 0;
-      if (itag > jtag) {
-        if ((itag+jtag) % 2 == 0) flag = 1;
-      } else if (itag < jtag) {
-        if ((itag+jtag) % 2 == 1) flag = 1;
-      }
-
-      if (flag) {
-        a_Cdbo(j,k_index) += Cdbo_i;
-        a_Cdbopi(j,k_index) += Cdbopi_i;
-        a_Cdbopi2(j,k_index) += Cdbopi2_i;
-      }
+      a_Cdbo(j,k_index) += Cdbo_i;
+      a_Cdbopi(j,k_index) += Cdbopi_i;
+      a_Cdbopi2(j,k_index) += Cdbopi2_i;
     }
   }
 }

From 429cd204c4cfe625de4b275e58521a4b611ecc13 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 1 Jun 2022 16:26:25 -0600
Subject: [PATCH 281/585] bugfix in dipole neigh list memory usage

---
 src/AMOEBA/amoeba_induce.cpp |  3 ++
 src/AMOEBA/pair_amoeba.h     |  1 -
 src/info.cpp                 | 54 ++++++++++++++++++------------------
 3 files changed, 30 insertions(+), 28 deletions(-)

diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index c075858a0f..884ba71edf 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -1194,6 +1194,9 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
 
   // compute the real space portion of the Ewald summation
 
+  ipage_dipole->reset();
+  dpage_dipdip->reset();
+
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     itype = amtype[i];
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index d8c3555c50..5adf0b84e6 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -63,7 +63,6 @@ class PairAmoeba : public Pair {
 
  protected:
   int nmax;                     // allocation for owned+ghost
-  int nlocalmax;                // allocation for just owned
   int cfstyle,crstyle;          // style of forward/reverse comm operations
   int nualt;
   double electric;
diff --git a/src/info.cpp b/src/info.cpp
index 2261b1d12d..fd8c233868 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -1296,45 +1296,45 @@ std::string Info::get_accelerator_info(const std::string &package)
 
 void Info::get_memory_info(double *meminfo)
 {
-    double bytes = 0;
-    bytes += atom->memory_usage();
-    bytes += neighbor->memory_usage();
-    bytes += comm->memory_usage();
-    bytes += update->memory_usage();
-    bytes += force->memory_usage();
-    bytes += modify->memory_usage();
-    for (int i = 0; i < output->ndump; i++)
-      bytes += output->dump[i]->memory_usage();
-    meminfo[0] = bytes/1024.0/1024.0;
-    meminfo[1] = 0;
-    meminfo[2] = 0;
+  double bytes = 0;
+  bytes += atom->memory_usage();
+  bytes += neighbor->memory_usage();
+  bytes += comm->memory_usage();
+  bytes += update->memory_usage();
+  bytes += force->memory_usage();
+  bytes += modify->memory_usage();
+  for (int i = 0; i < output->ndump; i++)
+    bytes += output->dump[i]->memory_usage();
+  meminfo[0] = bytes/1024.0/1024.0;
+  meminfo[1] = 0;
+  meminfo[2] = 0;
 
 #if defined(_WIN32)
-    HANDLE phandle = GetCurrentProcess();
-    PROCESS_MEMORY_COUNTERS_EX pmc;
-    GetProcessMemoryInfo(phandle,(PROCESS_MEMORY_COUNTERS *)&pmc,sizeof(pmc));
-    meminfo[1] = (double)pmc.PrivateUsage/1048576.0;
-    meminfo[2] = (double)pmc.PeakWorkingSetSize/1048576.0;
+  HANDLE phandle = GetCurrentProcess();
+  PROCESS_MEMORY_COUNTERS_EX pmc;
+  GetProcessMemoryInfo(phandle,(PROCESS_MEMORY_COUNTERS *)&pmc,sizeof(pmc));
+  meminfo[1] = (double)pmc.PrivateUsage/1048576.0;
+  meminfo[2] = (double)pmc.PeakWorkingSetSize/1048576.0;
 #else
 #if defined(__linux__)
 #if defined(__GLIBC__) && __GLIBC_PREREQ(2, 33)
-    struct mallinfo2 mi;
-    mi = mallinfo2();
+  struct mallinfo2 mi;
+  mi = mallinfo2();
 #else
-    struct mallinfo mi;
-    mi = mallinfo();
+  struct mallinfo mi;
+  mi = mallinfo();
 #endif
-    meminfo[1] = (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0;
+  meminfo[1] = (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0;
 #endif
-    struct rusage ru;
-    if (getrusage(RUSAGE_SELF, &ru) == 0)
-      meminfo[2] = (double)ru.ru_maxrss/1024.0;
+  struct rusage ru;
+  if (getrusage(RUSAGE_SELF, &ru) == 0)
+    meminfo[2] = (double)ru.ru_maxrss/1024.0;
 #endif
 }
 
 /* ---------------------------------------------------------------------- */
 
 char **Info::get_variable_names(int &num) {
-    num = input->variable->nvar;
-    return input->variable->names;
+  num = input->variable->nvar;
+  return input->variable->names;
 }

From 9f021ba4901a0d5f0286f286944d358adb7b7df3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 21:54:33 -0400
Subject: [PATCH 282/585] whitespace

---
 examples/PACKAGES/pace/in.pace.product   | 42 ++++++++++++------------
 examples/PACKAGES/pace/in.pace.recursive | 42 ++++++++++++------------
 2 files changed, 42 insertions(+), 42 deletions(-)

diff --git a/examples/PACKAGES/pace/in.pace.product b/examples/PACKAGES/pace/in.pace.product
index 11049ee922..1ba1fc679c 100644
--- a/examples/PACKAGES/pace/in.pace.product
+++ b/examples/PACKAGES/pace/in.pace.product
@@ -1,36 +1,36 @@
-# simple test of fcc Cu with ACE product  
+# simple test of fcc Cu with ACE product
 
-units		metal
-atom_style	atomic
+units           metal
+atom_style      atomic
 
-neighbor	0.3 bin
-neigh_modify	 every 2 delay 10 check yes
+neighbor        0.3 bin
+neigh_modify    every 2 delay 10 check yes
 
-variable	a equal 3.597
-lattice		fcc $a 
-region		box block 0 4 0 4 0 4
-create_box	1 box
-create_atoms	1 box
+variable        a equal 3.597
+lattice         fcc $a
+region          box block 0 4 0 4 0 4
+create_box      1 box
+create_atoms    1 box
 
-mass		1 26.98
+mass            1 26.98
 
-pair_style 	pace product
+pair_style      pace product
 pair_coeff  * * Cu-PBE-core-rep.ace Cu
 
 velocity        all create 300 8728 loop geom
 timestep        0.0005
-fix		1 all nve
+fix             1 all nve
 
-compute  	eatom all pe/atom
-compute  	energy all reduce sum c_eatom
-variable 	delenergy equal c_energy-pe
+compute         eatom all pe/atom
+compute         energy all reduce sum c_eatom
+variable        delenergy equal c_energy-pe
 
-compute  	satom all stress/atom NULL
-compute  	str all reduce sum c_satom[1] c_satom[2] c_satom[3]
-variable 	delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
+compute         satom all stress/atom NULL
+compute         str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable        delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
 
-thermo 		10
+thermo          10
 thermo_style    custom step temp epair etotal press v_delenergy v_delpress
 
-run		100
+run             100
 
diff --git a/examples/PACKAGES/pace/in.pace.recursive b/examples/PACKAGES/pace/in.pace.recursive
index 1d6d9116f0..5d299fb033 100644
--- a/examples/PACKAGES/pace/in.pace.recursive
+++ b/examples/PACKAGES/pace/in.pace.recursive
@@ -1,36 +1,36 @@
-# simple test of fcc Cu with ACE recursive 
+# simple test of fcc Cu with ACE recursive
 
-units		metal
-atom_style	atomic
+units           metal
+atom_style      atomic
 
-neighbor	0.3 bin
-neigh_modify	 every 2 delay 10 check yes
+neighbor        0.3 bin
+neigh_modify    every 2 delay 10 check yes
 
-variable	a equal 3.597
-lattice		fcc $a 
-region		box block 0 4 0 4 0 4
-create_box	1 box
-create_atoms	1 box
+variable        a equal 3.597
+lattice         fcc $a
+region          box block 0 4 0 4 0 4
+create_box      1 box
+create_atoms    1 box
 
-mass		1 26.98
+mass            1 26.98
 
-pair_style 	pace recursive
+pair_style      pace recursive
 pair_coeff  * * Cu-PBE-core-rep.ace Cu
 
 velocity        all create 300 8728 loop geom
 timestep        0.0005
-fix		1 all nve
+fix             1 all nve
 
-compute  	eatom all pe/atom
-compute  	energy all reduce sum c_eatom
-variable 	delenergy equal c_energy-pe
+compute         eatom all pe/atom
+compute         energy all reduce sum c_eatom
+variable        delenergy equal c_energy-pe
 
-compute  	satom all stress/atom NULL
-compute  	str all reduce sum c_satom[1] c_satom[2] c_satom[3]
-variable 	delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
+compute         satom all stress/atom NULL
+compute         str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable        delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
 
-thermo 		10
+thermo          10
 thermo_style    custom step temp epair etotal press v_delenergy v_delpress
 
-run		100
+run             100
 

From 866391e8305dcea0d2b9f0603971957ec02d03e1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 21:56:13 -0400
Subject: [PATCH 283/585] modify so pair style pace will work as pair style
 hybrid substyle

---
 src/ML-PACE/pair_pace.cpp | 37 +++++++++++++++++++++++--------------
 1 file changed, 23 insertions(+), 14 deletions(-)

diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp
index caaada65d7..594ab8d153 100644
--- a/src/ML-PACE/pair_pace.cpp
+++ b/src/ML-PACE/pair_pace.cpp
@@ -146,7 +146,10 @@ void PairPACE::compute(int eflag, int vflag)
   // the pointer to the list of neighbors of "i"
   firstneigh = list->firstneigh;
 
+#if 0
+  // when using a hybrid pair style inum != nlocal
   if (inum != nlocal) error->all(FLERR, "inum: {} nlocal: {} are different", inum, nlocal);
+#endif
 
   // Aidan Thompson told RD (26 July 2019) that practically always holds:
   // inum = nlocal
@@ -325,21 +328,27 @@ void PairPACE::coeff(int narg, char **arg)
 
   const int n = atom->ntypes;
   for (int i = 1; i <= n; i++) {
-    char *elemname = elemtypes[i - 1];
-    int atomic_number = AtomicNumberByName_pace(elemname);
-    if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname);
-
-    SPECIES_TYPE mu = aceimpl->basis_set->get_species_index_by_name(elemname);
-    if (mu != -1) {
-      if (comm->me == 0)
-        utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i,
-                       elemname, mu);
-      map[i] = mu;
-      // set up LAMMPS atom type to ACE species  mapping for ace evaluator
-      aceimpl->ace->element_type_mapping(i) = mu;
+    SPECIES_TYPE mu = -1;
+    char *elemname = arg[2+i];
+    if (strcmp(elemname, "NULL") == 0) {
+      aceimpl->ace->element_type_mapping(i) = 0;
+      map[i] = -1;
+      if (comm->me == 0) utils::logmesg(lmp, "Skipping LAMMPS atom type #{}(NULL)\n", i);
     } else {
-      error->all(FLERR, "Element {} is not supported by ACE-potential from file {}", elemname,
-                 potential_file_name);
+      int atomic_number = AtomicNumberByName_pace(elemname);
+      if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname);
+      mu = aceimpl->basis_set->get_species_index_by_name(elemname);
+      if (mu != -1) {
+        if (comm->me == 0)
+          utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i,
+                         elemname, mu);
+        map[i] = mu;
+        // set up LAMMPS atom type to ACE species  mapping for ace evaluator
+        aceimpl->ace->element_type_mapping(i) = mu;
+      } else {
+        error->all(FLERR, "Element {} is not supported by ACE-potential from file {}", elemname,
+                   potential_file_name);
+      }
     }
   }
 

From e36620059de4d34814f69d1ca179e66d6833a8fb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 22:08:35 -0400
Subject: [PATCH 284/585] simplify, apply clang-format

---
 src/ML-PACE/pair_pace.cpp | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp
index 594ab8d153..20cec3529e 100644
--- a/src/ML-PACE/pair_pace.cpp
+++ b/src/ML-PACE/pair_pace.cpp
@@ -272,7 +272,7 @@ void PairPACE::settings(int narg, char **arg)
       recursive = false;
       iarg += 1;
     } else if (strcmp(arg[iarg], "chunksize") == 0) {
-      chunksize = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      chunksize = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else
       error->all(FLERR, "Illegal pair_style command");
@@ -328,8 +328,7 @@ void PairPACE::coeff(int narg, char **arg)
 
   const int n = atom->ntypes;
   for (int i = 1; i <= n; i++) {
-    SPECIES_TYPE mu = -1;
-    char *elemname = arg[2+i];
+    char *elemname = arg[2 + i];
     if (strcmp(elemname, "NULL") == 0) {
       aceimpl->ace->element_type_mapping(i) = 0;
       map[i] = -1;
@@ -337,7 +336,7 @@ void PairPACE::coeff(int narg, char **arg)
     } else {
       int atomic_number = AtomicNumberByName_pace(elemname);
       if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname);
-      mu = aceimpl->basis_set->get_species_index_by_name(elemname);
+      SPECIES_TYPE mu = aceimpl->basis_set->get_species_index_by_name(elemname);
       if (mu != -1) {
         if (comm->me == 0)
           utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i,
@@ -354,7 +353,7 @@ void PairPACE::coeff(int narg, char **arg)
 
   // initialize scale factor
   for (int i = 1; i <= n; i++) {
-    for (int j = i; j <= n; j++) { scale[i][j] = 1.0; }
+    for (int j = i; j <= n; j++) scale[i][j] = 1.0;
   }
 
   aceimpl->ace->set_basis(*aceimpl->basis_set, 1);

From c028dcbdf7d02004fac4b7254d625b54cc51c673 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 22:14:04 -0400
Subject: [PATCH 285/585] small tweak

---
 unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
index 2579a3bf6c..28961cd04e 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:32 2022
-epsilon: 5e-12
+epsilon: 2e-11
 skip_tests:
 prerequisites: ! |
   atom full

From 8e415f0c00228cc304d9dfe5186e96795b87f444 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Jun 2022 22:26:35 -0400
Subject: [PATCH 286/585] try to enforce QUIP submodule update strategy

---
 cmake/Modules/Packages/ML-QUIP.cmake | 1 +
 1 file changed, 1 insertion(+)

diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake
index 4db1eb1541..56221accab 100644
--- a/cmake/Modules/Packages/ML-QUIP.cmake
+++ b/cmake/Modules/Packages/ML-QUIP.cmake
@@ -43,6 +43,7 @@ if(DOWNLOAD_QUIP)
   file(WRITE ${CMAKE_BINARY_DIR}/quip.config "${temp}")
 
   message(STATUS "QUIP download via git requested - we will build our own")
+  set(CMAKE_EP_GIT_REMOTE_UPDATE_STRATEGY CHECKOUT)
   # QUIP has no releases (except for a tag marking the end of Python 2 support). We use the current "public" branch
   # The LAMMPS interface wrapper has a compatibility constant that is being checked at runtime.
   include(ExternalProject)

From e214013a912b44aa80f8bfc550f8cde3bd073b0b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 2 Jun 2022 07:53:41 -0400
Subject: [PATCH 287/585] tweak epsilon to avoid failure on FreeBSD

---
 unittest/force-styles/tests/fix-timestep-oneway.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/fix-timestep-oneway.yaml b/unittest/force-styles/tests/fix-timestep-oneway.yaml
index c592517d8e..76a9d4c5a7 100644
--- a/unittest/force-styles/tests/fix-timestep-oneway.yaml
+++ b/unittest/force-styles/tests/fix-timestep-oneway.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:59 2022
-epsilon: 7.5e-14
+epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
   atom full

From fdc8bcfbfcf677ce32b4f734ea82ce873546df95 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 2 Jun 2022 09:03:16 -0600
Subject: [PATCH 288/585] I removed the comment attributed to me, it is now
 outdated.

---
 src/ML-PACE/pair_pace.cpp | 8 --------
 1 file changed, 8 deletions(-)

diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp
index 20cec3529e..1e77d2ee62 100644
--- a/src/ML-PACE/pair_pace.cpp
+++ b/src/ML-PACE/pair_pace.cpp
@@ -151,14 +151,6 @@ void PairPACE::compute(int eflag, int vflag)
   if (inum != nlocal) error->all(FLERR, "inum: {} nlocal: {} are different", inum, nlocal);
 #endif
 
-  // Aidan Thompson told RD (26 July 2019) that practically always holds:
-  // inum = nlocal
-  // i = ilist(ii) < inum
-  // j = jlist(jj) < nall
-  // neighborlist contains neighbor atoms plus skin atoms,
-  //       skin atoms can be removed by setting skin to zero but here
-  //       they are disregarded anyway
-
   //determine the maximum number of neighbours
   int max_jnum = 0;
   int nei = 0;

From 5a4688ed44a221abb7f496e2be2ff38270098258 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 2 Jun 2022 09:05:15 -0600
Subject: [PATCH 289/585] Update pair_pace.cpp

---
 src/ML-PACE/pair_pace.cpp | 5 -----
 1 file changed, 5 deletions(-)

diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp
index 1e77d2ee62..56463a921e 100644
--- a/src/ML-PACE/pair_pace.cpp
+++ b/src/ML-PACE/pair_pace.cpp
@@ -146,11 +146,6 @@ void PairPACE::compute(int eflag, int vflag)
   // the pointer to the list of neighbors of "i"
   firstneigh = list->firstneigh;
 
-#if 0
-  // when using a hybrid pair style inum != nlocal
-  if (inum != nlocal) error->all(FLERR, "inum: {} nlocal: {} are different", inum, nlocal);
-#endif
-
   //determine the maximum number of neighbours
   int max_jnum = 0;
   int nei = 0;

From 3a1423dc489f99f0af7d9734cec99059e1861e10 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Thu, 2 Jun 2022 11:24:04 -0400
Subject: [PATCH 290/585] Update Colvars to 2022-05-24 and copy of Lepton
 library

One bugfix for the Colvars library in the ABF method, and update of the copy
of the Lepton library as per the OpenMM repository.

List of relevant PR.

- 483 Update Lepton via patching procedure
  https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)

- 482 Fix integer overflow in log_gradient_finite_diff and gradient_finite_diff
  https://github.com/Colvars/colvars/pull/482 (@HanatoK)
---
 doc/src/PDF/colvars-refman-lammps.pdf         | Bin 1490159 -> 1490159 bytes
 lib/colvars/Makefile.common                   |  22 +-
 lib/colvars/Makefile.lepton.deps              |  22 +-
 lib/colvars/colvargrid.h                      |  20 +-
 lib/colvars/colvarproxy_tcl.cpp               |   2 -
 lib/colvars/colvars_version.h                 |   2 +-
 .../include/lepton/CompiledExpression.h       |  22 +-
 .../include/lepton/CompiledVectorExpression.h | 145 +++
 .../lepton/include/lepton/CustomFunction.h    |   2 +-
 .../lepton/include/lepton/ExpressionProgram.h |   2 +-
 .../include/lepton/ExpressionTreeNode.h       |   8 +-
 lib/colvars/lepton/include/lepton/Operation.h |   2 +-
 .../lepton/include/lepton/ParsedExpression.h  |  20 +-
 lib/colvars/lepton/src/CompiledExpression.cpp | 582 +++++++++--
 .../lepton/src/CompiledVectorExpression.cpp   | 933 ++++++++++++++++++
 lib/colvars/lepton/src/ExpressionTreeNode.cpp |  48 +-
 lib/colvars/lepton/src/MSVC_erfc.h            |   4 +-
 lib/colvars/lepton/src/Operation.cpp          | 128 ++-
 lib/colvars/lepton/src/ParsedExpression.cpp   | 211 ++--
 lib/colvars/lepton/src/Parser.cpp             |   2 +-
 20 files changed, 1942 insertions(+), 235 deletions(-)
 create mode 100644 lib/colvars/lepton/include/lepton/CompiledVectorExpression.h
 create mode 100644 lib/colvars/lepton/src/CompiledVectorExpression.cpp

diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf
index 71eaee867a76a108e0a8f58333d6a2ecfb513e8d..c87ccbad75a3c8a7e0ed46c69af5b0be057fb44f 100644
GIT binary patch
delta 144
zcmaF=GwS`%sD>8C7N!>F7M2#)7Pc1l7LFFq7OocV7M>Q~7QPn#7J(MQ7NHj57LgXw
zEn<7;Fd3Rm-#<r85lC-;G)K&g)7iqw$ko8u(%it<+|bg+$jQve($L7n*v!(z(ag!x
S#llX(hLDo&(aXf9hyef%^(nCc

delta 144
zcmaF=GwS`%sD>8C7N!>F7M2#)7Pc1l7LFFq7OocV7M>Q~7QPn#7J(MQ7NHj57LgXw
zEn<7;FqxQ7-#<r85lC-;G)K&g)7j9##KpzX%+lG=$k52#(a6Qkz|q;l(ZbNe*u>G;
S+1XCPhLDo&(aXf9hyef|Fe(=S

diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common
index a920c24958..31a93652ae 100644
--- a/lib/colvars/Makefile.common
+++ b/lib/colvars/Makefile.common
@@ -62,10 +62,13 @@ COLVARS_SRCS = \
         colvar_neuralnetworkcompute.cpp
 
 LEPTON_SRCS = \
-	lepton/src/CompiledExpression.cpp lepton/src/ExpressionTreeNode.cpp \
-	lepton/src/ParsedExpression.cpp lepton/src/ExpressionProgram.cpp    \
-	lepton/src/Operation.cpp lepton/src/Parser.cpp
-
+	lepton/src/CompiledExpression.cpp \
+	lepton/src/CompiledVectorExpression.cpp \
+	lepton/src/ExpressionProgram.cpp \
+	lepton/src/ExpressionTreeNode.cpp \
+	lepton/src/Operation.cpp \
+	lepton/src/ParsedExpression.cpp \
+	lepton/src/Parser.cpp
 
 # Allow to selectively turn off Lepton
 ifeq ($(COLVARS_LEPTON),no)
@@ -93,4 +96,13 @@ Makefile.deps: $(COLVARS_SRCS)
 	  done
 
 include Makefile.deps
-include Makefile.lepton.deps # Hand-generated
+
+Makefile.lepton.deps: $(LEPTON_SRCS)
+	@echo > $@
+	@for src in $^ ; do \
+	  obj=`basename $$src .cpp`.o ; \
+	  $(CXX) $(CXXFLAGS) -MM $(LEPTON_INCFLAGS) \
+	    -MT '$$(COLVARS_OBJ_DIR)'$$obj $$src >> $@ ; \
+	  done
+
+include Makefile.lepton.deps
diff --git a/lib/colvars/Makefile.lepton.deps b/lib/colvars/Makefile.lepton.deps
index 93c3912384..4546339de6 100644
--- a/lib/colvars/Makefile.lepton.deps
+++ b/lib/colvars/Makefile.lepton.deps
@@ -1,36 +1,46 @@
-lepton/src/CompiledExpression.o: lepton/src/CompiledExpression.cpp \
+
+$(COLVARS_OBJ_DIR)CompiledExpression.o: lepton/src/CompiledExpression.cpp \
  lepton/include/lepton/CompiledExpression.h \
  lepton/include/lepton/ExpressionTreeNode.h \
  lepton/include/lepton/windowsIncludes.h \
  lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
  lepton/include/lepton/Exception.h \
  lepton/include/lepton/ParsedExpression.h
-lepton/src/ExpressionProgram.o: lepton/src/ExpressionProgram.cpp \
+$(COLVARS_OBJ_DIR)CompiledVectorExpression.o: \
+ lepton/src/CompiledVectorExpression.cpp \
+ lepton/include/lepton/CompiledVectorExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h
+$(COLVARS_OBJ_DIR)ExpressionProgram.o: lepton/src/ExpressionProgram.cpp \
  lepton/include/lepton/ExpressionProgram.h \
  lepton/include/lepton/ExpressionTreeNode.h \
  lepton/include/lepton/windowsIncludes.h \
  lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
  lepton/include/lepton/Exception.h \
  lepton/include/lepton/ParsedExpression.h
-lepton/src/ExpressionTreeNode.o: lepton/src/ExpressionTreeNode.cpp \
+$(COLVARS_OBJ_DIR)ExpressionTreeNode.o: lepton/src/ExpressionTreeNode.cpp \
  lepton/include/lepton/ExpressionTreeNode.h \
  lepton/include/lepton/windowsIncludes.h \
  lepton/include/lepton/Exception.h lepton/include/lepton/Operation.h \
  lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h
-lepton/src/Operation.o: lepton/src/Operation.cpp \
+$(COLVARS_OBJ_DIR)Operation.o: lepton/src/Operation.cpp \
  lepton/include/lepton/Operation.h \
  lepton/include/lepton/windowsIncludes.h \
  lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h \
  lepton/include/lepton/ExpressionTreeNode.h lepton/src/MSVC_erfc.h
-lepton/src/ParsedExpression.o: lepton/src/ParsedExpression.cpp \
+$(COLVARS_OBJ_DIR)ParsedExpression.o: lepton/src/ParsedExpression.cpp \
  lepton/include/lepton/ParsedExpression.h \
  lepton/include/lepton/ExpressionTreeNode.h \
  lepton/include/lepton/windowsIncludes.h \
  lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/CompiledVectorExpression.h \
  lepton/include/lepton/ExpressionProgram.h \
  lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
  lepton/include/lepton/Exception.h
-lepton/src/Parser.o: lepton/src/Parser.cpp \
+$(COLVARS_OBJ_DIR)Parser.o: lepton/src/Parser.cpp \
  lepton/include/lepton/Parser.h lepton/include/lepton/windowsIncludes.h \
  lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h \
  lepton/include/lepton/ExpressionTreeNode.h \
diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h
index e0b2ec7f03..f34c5eccab 100644
--- a/lib/colvars/colvargrid.h
+++ b/lib/colvars/colvargrid.h
@@ -1275,7 +1275,7 @@ public:
   inline cvm::real log_gradient_finite_diff(const std::vector<int> &ix0,
                                             int n = 0)
   {
-    int A0, A1, A2;
+    cvm::real A0, A1, A2;
     std::vector<int> ix = ix0;
 
     // TODO this can be rewritten more concisely with wrap_edge()
@@ -1288,7 +1288,7 @@ public:
       if (A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (cvm::logn((cvm::real)A1) - cvm::logn((cvm::real)A0))
+        return (cvm::logn(A1) - cvm::logn(A0))
           / (widths[n] * 2.);
       }
     } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge
@@ -1300,7 +1300,7 @@ public:
       if (A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (cvm::logn((cvm::real)A1) - cvm::logn((cvm::real)A0))
+        return (cvm::logn(A1) - cvm::logn(A0))
           / (widths[n] * 2.);
       }
     } else {
@@ -1313,8 +1313,8 @@ public:
       if (A0 * A1 * A2 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (-1.5 * cvm::logn((cvm::real)A0) + 2. * cvm::logn((cvm::real)A1)
-          - 0.5 * cvm::logn((cvm::real)A2)) * increment / widths[n];
+        return (-1.5 * cvm::logn(A0) + 2. * cvm::logn(A1)
+          - 0.5 * cvm::logn(A2)) * increment / widths[n];
       }
     }
   }
@@ -1324,7 +1324,7 @@ public:
   inline cvm::real gradient_finite_diff(const std::vector<int> &ix0,
                                             int n = 0)
   {
-    int A0, A1, A2;
+    cvm::real A0, A1, A2;
     std::vector<int> ix = ix0;
 
     // FIXME this can be rewritten more concisely with wrap_edge()
@@ -1337,7 +1337,7 @@ public:
       if (A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return cvm::real(A1 - A0) / (widths[n] * 2.);
+        return (A1 - A0) / (widths[n] * 2.);
       }
     } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge
       ix[n]--;
@@ -1348,7 +1348,7 @@ public:
       if (A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return cvm::real(A1 - A0) / (widths[n] * 2.);
+        return (A1 - A0) / (widths[n] * 2.);
       }
     } else {
       // edge: use 2nd order derivative
@@ -1357,8 +1357,8 @@ public:
       A0 = value(ix);
       ix[n] += increment; A1 = value(ix);
       ix[n] += increment; A2 = value(ix);
-      return (-1.5 * cvm::real(A0) + 2. * cvm::real(A1)
-          - 0.5 * cvm::real(A2)) * increment / widths[n];
+      return (-1.5 * A0 + 2. * A1
+          - 0.5 * A2) * increment / widths[n];
     }
   }
 };
diff --git a/lib/colvars/colvarproxy_tcl.cpp b/lib/colvars/colvarproxy_tcl.cpp
index 33bdc9dc38..700492f0e7 100644
--- a/lib/colvars/colvarproxy_tcl.cpp
+++ b/lib/colvars/colvarproxy_tcl.cpp
@@ -22,9 +22,7 @@
 
 colvarproxy_tcl::colvarproxy_tcl()
 {
-#ifdef COLVARS_TCL
   tcl_interp_ = NULL;
-#endif
 }
 
 
diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h
index 2a1d449ab5..d2a48f8af7 100644
--- a/lib/colvars/colvars_version.h
+++ b/lib/colvars/colvars_version.h
@@ -1,3 +1,3 @@
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2022-05-09"
+#define COLVARS_VERSION "2022-05-24"
 #endif
diff --git a/lib/colvars/lepton/include/lepton/CompiledExpression.h b/lib/colvars/lepton/include/lepton/CompiledExpression.h
index c7e393e93b..84ec2eb410 100644
--- a/lib/colvars/lepton/include/lepton/CompiledExpression.h
+++ b/lib/colvars/lepton/include/lepton/CompiledExpression.h
@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2013-2019 Stanford University and the Authors.      *
+ * Portions copyright (c) 2013-2022 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -40,7 +40,11 @@
 #include <utility>
 #include <vector>
 #ifdef LEPTON_USE_JIT
-    #include "asmjit.h"
+#if defined(__ARM__) || defined(__ARM64__)
+#include "asmjit/a64.h"
+#else
+#include "asmjit/x86.h"
+#endif
 #endif
 
 namespace Lepton {
@@ -52,9 +56,9 @@ class ParsedExpression;
  * A CompiledExpression is a highly optimized representation of an expression for cases when you want to evaluate
  * it many times as quickly as possible.  You should treat it as an opaque object; none of the internal representation
  * is visible.
- *
+ * 
  * A CompiledExpression is created by calling createCompiledExpression() on a ParsedExpression.
- *
+ * 
  * WARNING: CompiledExpression is NOT thread safe.  You should never access a CompiledExpression from two threads at
  * the same time.
  */
@@ -101,9 +105,15 @@ private:
     std::map<std::string, double> dummyVariables;
     double (*jitCode)();
 #ifdef LEPTON_USE_JIT
+    void findPowerGroups(std::vector<std::vector<int> >& groups, std::vector<std::vector<int> >& groupPowers, std::vector<int>& stepGroup);
     void generateJitCode();
-    void generateSingleArgCall(asmjit::X86Compiler& c, asmjit::X86Xmm& dest, asmjit::X86Xmm& arg, double (*function)(double));
-    void generateTwoArgCall(asmjit::X86Compiler& c, asmjit::X86Xmm& dest, asmjit::X86Xmm& arg1, asmjit::X86Xmm& arg2, double (*function)(double, double));
+#if defined(__ARM__) || defined(__ARM64__)
+    void generateSingleArgCall(asmjit::a64::Compiler& c, asmjit::arm::Vec& dest, asmjit::arm::Vec& arg, double (*function)(double));
+    void generateTwoArgCall(asmjit::a64::Compiler& c, asmjit::arm::Vec& dest, asmjit::arm::Vec& arg1, asmjit::arm::Vec& arg2, double (*function)(double, double));
+#else
+    void generateSingleArgCall(asmjit::x86::Compiler& c, asmjit::x86::Xmm& dest, asmjit::x86::Xmm& arg, double (*function)(double));
+    void generateTwoArgCall(asmjit::x86::Compiler& c, asmjit::x86::Xmm& dest, asmjit::x86::Xmm& arg1, asmjit::x86::Xmm& arg2, double (*function)(double, double));
+#endif
     std::vector<double> constants;
     asmjit::JitRuntime runtime;
 #endif
diff --git a/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h b/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h
new file mode 100644
index 0000000000..a9dd936750
--- /dev/null
+++ b/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h
@@ -0,0 +1,145 @@
+#ifndef LEPTON_VECTOR_EXPRESSION_H_
+#define LEPTON_VECTOR_EXPRESSION_H_
+
+/* -------------------------------------------------------------------------- *
+ *                                   Lepton                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the Lepton expression parser originating from              *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2013-2022 Stanford University and the Authors.      *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "ExpressionTreeNode.h"
+#include "windowsIncludes.h"
+#include <array>
+#include <map>
+#include <set>
+#include <string>
+#include <utility>
+#include <vector>
+#ifdef LEPTON_USE_JIT
+#if defined(__ARM__) || defined(__ARM64__)
+#include "asmjit/a64.h"
+#else
+#include "asmjit/x86.h"
+#endif
+#endif
+
+namespace Lepton {
+
+class Operation;
+class ParsedExpression;
+
+/**
+ * A CompiledVectorExpression is a highly optimized representation of an expression for cases when you want to evaluate
+ * it many times as quickly as possible.  It is similar to CompiledExpression, with the extra feature that it uses the CPU's
+ * vector unit (AVX on x86, NEON on ARM) to evaluate the expression for multiple sets of arguments at once.  It also differs
+ * from CompiledExpression and ParsedExpression in using single precision rather than double precision to evaluate the expression.
+ * You should treat it as an opaque object; none of the internal representation is visible.
+ * 
+ * A CompiledVectorExpression is created by calling createCompiledVectorExpression() on a ParsedExpression.  When you create
+ * it, you must specify the width of the vectors on which to compute the expression.  The allowed widths depend on the type of
+ * CPU it is running on.  4 is always allowed, and 8 is allowed on x86 processors with AVX.  Call getAllowedWidths() to query
+ * the allowed values.
+ * 
+ * WARNING: CompiledVectorExpression is NOT thread safe.  You should never access a CompiledVectorExpression from two threads at
+ * the same time.
+ */
+
+class LEPTON_EXPORT CompiledVectorExpression {
+public:
+    CompiledVectorExpression();
+    CompiledVectorExpression(const CompiledVectorExpression& expression);
+    ~CompiledVectorExpression();
+    CompiledVectorExpression& operator=(const CompiledVectorExpression& expression);
+    /**
+     * Get the width of the vectors on which the expression is computed.
+     */
+    int getWidth() const;
+    /**
+     * Get the names of all variables used by this expression.
+     */
+    const std::set<std::string>& getVariables() const;
+    /**
+     * Get a pointer to the memory location where the value of a particular variable is stored.  This can be used
+     * to set the value of the variable before calling evaluate().
+     * 
+     * @param name    the name of the variable to query
+     * @return a pointer to N floating point values, where N is the vector width
+     */
+    float* getVariablePointer(const std::string& name);
+    /**
+     * You can optionally specify the memory locations from which the values of variables should be read.
+     * This is useful, for example, when several expressions all use the same variable.  You can then set
+     * the value of that variable in one place, and it will be seen by all of them.  The location should
+     * be a pointer to N floating point values, where N is the vector width.
+     */
+    void setVariableLocations(std::map<std::string, float*>& variableLocations);
+    /**
+     * Evaluate the expression.  The values of all variables should have been set before calling this.
+     * 
+     * @return a pointer to N floating point values, where N is the vector width
+     */
+    const float* evaluate() const;
+    /**
+     * Get the list of vector widths that are supported on the current processor.
+     */
+    static const std::vector<int>& getAllowedWidths();
+private:
+    friend class ParsedExpression;
+    CompiledVectorExpression(const ParsedExpression& expression, int width);
+    void compileExpression(const ExpressionTreeNode& node, std::vector<std::pair<ExpressionTreeNode, int> >& temps, int& workspaceSize);
+    int findTempIndex(const ExpressionTreeNode& node, std::vector<std::pair<ExpressionTreeNode, int> >& temps);
+    int width;
+    std::map<std::string, float*> variablePointers;
+    std::vector<std::pair<float*, float*> > variablesToCopy;
+    std::vector<std::vector<int> > arguments;
+    std::vector<int> target;
+    std::vector<Operation*> operation;
+    std::map<std::string, int> variableIndices;
+    std::set<std::string> variableNames;
+    mutable std::vector<float> workspace;
+    mutable std::vector<double> argValues;
+    std::map<std::string, double> dummyVariables;
+    void (*jitCode)();
+#ifdef LEPTON_USE_JIT
+    void findPowerGroups(std::vector<std::vector<int> >& groups, std::vector<std::vector<int> >& groupPowers, std::vector<int>& stepGroup);
+    void generateJitCode();
+#if defined(__ARM__) || defined(__ARM64__)
+    void generateSingleArgCall(asmjit::a64::Compiler& c, asmjit::arm::Vec& dest, asmjit::arm::Vec& arg, float (*function)(float));
+    void generateTwoArgCall(asmjit::a64::Compiler& c, asmjit::arm::Vec& dest, asmjit::arm::Vec& arg1, asmjit::arm::Vec& arg2, float (*function)(float, float));
+#else
+    void generateSingleArgCall(asmjit::x86::Compiler& c, asmjit::x86::Ymm& dest, asmjit::x86::Ymm& arg, float (*function)(float));
+    void generateTwoArgCall(asmjit::x86::Compiler& c, asmjit::x86::Ymm& dest, asmjit::x86::Ymm& arg1, asmjit::x86::Ymm& arg2, float (*function)(float, float));
+#endif
+    std::vector<float> constants;
+    asmjit::JitRuntime runtime;
+#endif
+};
+
+} // namespace Lepton
+
+#endif /*LEPTON_VECTOR_EXPRESSION_H_*/
diff --git a/lib/colvars/lepton/include/lepton/CustomFunction.h b/lib/colvars/lepton/include/lepton/CustomFunction.h
index fbb0ddd52a..7b6a2b6834 100644
--- a/lib/colvars/lepton/include/lepton/CustomFunction.h
+++ b/lib/colvars/lepton/include/lepton/CustomFunction.h
@@ -83,7 +83,7 @@ class LEPTON_EXPORT PlaceholderFunction : public CustomFunction {
 public:
     /**
      * Create a Placeholder function.
-     *
+     * 
      * @param numArgs    the number of arguments the function expects
      */
     PlaceholderFunction(int numArgs) : numArgs(numArgs) {
diff --git a/lib/colvars/lepton/include/lepton/ExpressionProgram.h b/lib/colvars/lepton/include/lepton/ExpressionProgram.h
index a49a9094d0..e989906288 100644
--- a/lib/colvars/lepton/include/lepton/ExpressionProgram.h
+++ b/lib/colvars/lepton/include/lepton/ExpressionProgram.h
@@ -67,7 +67,7 @@ public:
     const Operation& getOperation(int index) const;
     /**
      * Change an Operation in this program.
-     *
+     * 
      * The Operation must have been allocated on the heap with the "new" operator.
      * The ExpressionProgram assumes ownership of it and will delete it when it
      * is no longer needed.
diff --git a/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h b/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h
index bf3a9a0902..dde26103cb 100644
--- a/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h
+++ b/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h
@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009 Stanford University and the Authors.           *
+ * Portions copyright (c) 2009-2021 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -39,6 +39,7 @@
 namespace Lepton {
 
 class Operation;
+class ParsedExpression;
 
 /**
  * This class represents a node in the abstract syntax tree representation of an expression.
@@ -82,11 +83,13 @@ public:
      */
     ExpressionTreeNode(Operation* operation);
     ExpressionTreeNode(const ExpressionTreeNode& node);
+    ExpressionTreeNode(ExpressionTreeNode&& node);
     ExpressionTreeNode();
     ~ExpressionTreeNode();
     bool operator==(const ExpressionTreeNode& node) const;
     bool operator!=(const ExpressionTreeNode& node) const;
     ExpressionTreeNode& operator=(const ExpressionTreeNode& node);
+    ExpressionTreeNode& operator=(ExpressionTreeNode&& node);
     /**
      * Get the Operation performed by this node.
      */
@@ -96,8 +99,11 @@ public:
      */
     const std::vector<ExpressionTreeNode>& getChildren() const;
 private:
+    friend class ParsedExpression;
+    void assignTags(std::vector<const ExpressionTreeNode*>& examples) const;
     Operation* operation;
     std::vector<ExpressionTreeNode> children;
+    mutable int tag;
 };
 
 } // namespace Lepton
diff --git a/lib/colvars/lepton/include/lepton/Operation.h b/lib/colvars/lepton/include/lepton/Operation.h
index 1ddde0b8c0..4b8969cd59 100644
--- a/lib/colvars/lepton/include/lepton/Operation.h
+++ b/lib/colvars/lepton/include/lepton/Operation.h
@@ -1017,7 +1017,7 @@ public:
     double evaluate(double* args, const std::map<std::string, double>& variables) const {
         if (isIntPower) {
             // Integer powers can be computed much more quickly by repeated multiplication.
-
+            
             int exponent = intValue;
             double base = args[0];
             if (exponent < 0) {
diff --git a/lib/colvars/lepton/include/lepton/ParsedExpression.h b/lib/colvars/lepton/include/lepton/ParsedExpression.h
index d88b3d5829..6c6526e525 100644
--- a/lib/colvars/lepton/include/lepton/ParsedExpression.h
+++ b/lib/colvars/lepton/include/lepton/ParsedExpression.h
@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009=2013 Stanford University and the Authors.      *
+ * Portions copyright (c) 2009-2022 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -41,6 +41,7 @@ namespace Lepton {
 
 class CompiledExpression;
 class ExpressionProgram;
+class CompiledVectorExpression;
 
 /**
  * This class represents the result of parsing an expression.  It provides methods for working with the
@@ -102,6 +103,16 @@ public:
      * Create a CompiledExpression that represents the same calculation as this expression.
      */
     CompiledExpression createCompiledExpression() const;
+    /**
+     * Create a CompiledVectorExpression that allows the expression to be evaluated efficiently
+     * using the CPU's vector unit.
+     * 
+     * @param width    the width of the vectors to evaluate it on.  The allowed values
+     *                 depend on the CPU.  4 is always allowed, and 8 is allowed on
+     *                 x86 processors with AVX.  Call CompiledVectorExpression::getAllowedWidths()
+     *                 to query the allowed widths on the current processor.
+     */
+    CompiledVectorExpression createCompiledVectorExpression(int width) const;
     /**
      * Create a new ParsedExpression which is identical to this one, except that the names of some
      * variables have been changed.
@@ -113,9 +124,10 @@ public:
 private:
     static double evaluate(const ExpressionTreeNode& node, const std::map<std::string, double>& variables);
     static ExpressionTreeNode preevaluateVariables(const ExpressionTreeNode& node, const std::map<std::string, double>& variables);
-    static ExpressionTreeNode precalculateConstantSubexpressions(const ExpressionTreeNode& node);
-    static ExpressionTreeNode substituteSimplerExpression(const ExpressionTreeNode& node);
-    static ExpressionTreeNode differentiate(const ExpressionTreeNode& node, const std::string& variable);
+    static ExpressionTreeNode precalculateConstantSubexpressions(const ExpressionTreeNode& node, std::map<int, ExpressionTreeNode>& nodeCache);
+    static ExpressionTreeNode substituteSimplerExpression(const ExpressionTreeNode& node, std::map<int, ExpressionTreeNode>& nodeCache);
+    static ExpressionTreeNode differentiate(const ExpressionTreeNode& node, const std::string& variable, std::map<int, ExpressionTreeNode>& nodeCache);
+    static bool isConstant(const ExpressionTreeNode& node);
     static double getConstantValue(const ExpressionTreeNode& node);
     static ExpressionTreeNode renameNodeVariables(const ExpressionTreeNode& node, const std::map<std::string, std::string>& replacements);
     ExpressionTreeNode rootNode;
diff --git a/lib/colvars/lepton/src/CompiledExpression.cpp b/lib/colvars/lepton/src/CompiledExpression.cpp
index 1ad348b47d..8a0239b04f 100644
--- a/lib/colvars/lepton/src/CompiledExpression.cpp
+++ b/lib/colvars/lepton/src/CompiledExpression.cpp
@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2013-2019 Stanford University and the Authors.      *
+ * Portions copyright (c) 2013-2022 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -84,17 +84,17 @@ CompiledExpression& CompiledExpression::operator=(const CompiledExpression& expr
 void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vector<pair<ExpressionTreeNode, int> >& temps) {
     if (findTempIndex(node, temps) != -1)
         return; // We have already processed a node identical to this one.
-
+    
     // Process the child nodes.
-
+    
     vector<int> args;
     for (int i = 0; i < node.getChildren().size(); i++) {
         compileExpression(node.getChildren()[i], temps);
         args.push_back(findTempIndex(node.getChildren()[i], temps));
     }
-
+    
     // Process this node.
-
+    
     if (node.getOperation().getId() == Operation::VARIABLE) {
         variableIndices[node.getOperation().getName()] = (int) workspace.size();
         variableNames.insert(node.getOperation().getName());
@@ -108,7 +108,7 @@ void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vecto
             arguments[stepIndex].push_back(0); // The value won't actually be used.  We just need something there.
         else {
             // If the arguments are sequential, we can just pass a pointer to the first one.
-
+            
             bool sequential = true;
             for (int i = 1; i < args.size(); i++)
                 if (args[i] != args[i-1]+1)
@@ -148,30 +148,28 @@ void CompiledExpression::setVariableLocations(map<string, double*>& variableLoca
     variablePointers = variableLocations;
 #ifdef LEPTON_USE_JIT
     // Rebuild the JIT code.
-
+    
     if (workspace.size() > 0)
         generateJitCode();
-#else
+#endif
     // Make a list of all variables we will need to copy before evaluating the expression.
-
+    
     variablesToCopy.clear();
     for (map<string, int>::const_iterator iter = variableIndices.begin(); iter != variableIndices.end(); ++iter) {
         map<string, double*>::iterator pointer = variablePointers.find(iter->first);
         if (pointer != variablePointers.end())
             variablesToCopy.push_back(make_pair(&workspace[iter->second], pointer->second));
     }
-#endif
 }
 
 double CompiledExpression::evaluate() const {
-#ifdef LEPTON_USE_JIT
-    return jitCode();
-#else
+    if (jitCode)
+        return jitCode();
     for (int i = 0; i < variablesToCopy.size(); i++)
         *variablesToCopy[i].first = *variablesToCopy[i].second;
 
     // Loop over the operations and evaluate each one.
-
+    
     for (int step = 0; step < operation.size(); step++) {
         const vector<int>& args = arguments[step];
         if (args.size() == 1)
@@ -183,7 +181,6 @@ double CompiledExpression::evaluate() const {
         }
     }
     return workspace[workspace.size()-1];
-#endif
 }
 
 #ifdef LEPTON_USE_JIT
@@ -192,32 +189,78 @@ static double evaluateOperation(Operation* op, double* args) {
     return op->evaluate(args, dummyVariables);
 }
 
+void CompiledExpression::findPowerGroups(vector<vector<int> >& groups, vector<vector<int> >& groupPowers, vector<int>& stepGroup) {
+    // Identify every step that raises an argument to an integer power.
+
+    vector<int> stepPower(operation.size(), 0);
+    vector<int> stepArg(operation.size(), -1);
+    for (int step = 0; step < operation.size(); step++) {
+        Operation& op = *operation[step];
+        int power = 0;
+        if (op.getId() == Operation::SQUARE)
+            power = 2;
+        else if (op.getId() == Operation::CUBE)
+            power = 3;
+        else if (op.getId() == Operation::POWER_CONSTANT) {
+            double realPower = dynamic_cast<const Operation::PowerConstant*>(&op)->getValue();
+            if (realPower == (int) realPower)
+                power = (int) realPower;
+        }
+        if (power != 0) {
+            stepPower[step] = power;
+            stepArg[step] = arguments[step][0];
+        }
+    }
+
+    // Find groups that operate on the same argument and whose powers have the same sign.
+
+    stepGroup.resize(operation.size(), -1);
+    for (int i = 0; i < operation.size(); i++) {
+        if (stepGroup[i] != -1)
+            continue;
+        vector<int> group, power;
+        for (int j = i; j < operation.size(); j++) {
+            if (stepArg[i] == stepArg[j] && stepPower[i]*stepPower[j] > 0) {
+                stepGroup[j] = groups.size();
+                group.push_back(j);
+                power.push_back(stepPower[j]);
+            }
+        }
+        groups.push_back(group);
+        groupPowers.push_back(power);
+    }
+}
+
+#if defined(__ARM__) || defined(__ARM64__)
 void CompiledExpression::generateJitCode() {
     CodeHolder code;
-    code.init(runtime.getCodeInfo());
-    X86Compiler c(&code);
-    c.addFunc(FuncSignature0<double>());
-    vector<X86Xmm> workspaceVar(workspace.size());
+    code.init(runtime.environment());
+    a64::Compiler c(&code);
+    c.addFunc(FuncSignatureT<double>());
+    vector<arm::Vec> workspaceVar(workspace.size());
     for (int i = 0; i < (int) workspaceVar.size(); i++)
-        workspaceVar[i] = c.newXmmSd();
-    X86Gp argsPointer = c.newIntPtr();
-    c.mov(argsPointer, imm_ptr(&argValues[0]));
-
+        workspaceVar[i] = c.newVecD();
+    arm::Gp argsPointer = c.newIntPtr();
+    c.mov(argsPointer, imm(&argValues[0]));
+    vector<vector<int> > groups, groupPowers;
+    vector<int> stepGroup;
+    findPowerGroups(groups, groupPowers, stepGroup);
+    
     // Load the arguments into variables.
-
+    
     for (set<string>::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) {
         map<string, int>::iterator index = variableIndices.find(*iter);
-        X86Gp variablePointer = c.newIntPtr();
-        c.mov(variablePointer, imm_ptr(&getVariableReference(index->first)));
-        c.movsd(workspaceVar[index->second], x86::ptr(variablePointer, 0, 0));
+        arm::Gp variablePointer = c.newIntPtr();
+        c.mov(variablePointer, imm(&getVariableReference(index->first)));
+        c.ldr(workspaceVar[index->second], arm::ptr(variablePointer, 0));
     }
 
     // Make a list of all constants that will be needed for evaluation.
-
+    
     vector<int> operationConstantIndex(operation.size(), -1);
     for (int step = 0; step < (int) operation.size(); step++) {
         // Find the constant value (if any) used by this operation.
-
+        
         Operation& op = *operation[step];
         double value;
         if (op.getId() == Operation::CONSTANT)
@@ -232,11 +275,17 @@ void CompiledExpression::generateJitCode() {
             value = 1.0;
         else if (op.getId() == Operation::DELTA)
             value = 1.0;
+        else if (op.getId() == Operation::POWER_CONSTANT) {
+            if (stepGroup[step] == -1)
+                value = dynamic_cast<Operation::PowerConstant&>(op).getValue();
+            else
+                value = 1.0;
+        }
         else
             continue;
-
+        
         // See if we already have a variable for this constant.
-
+        
         for (int i = 0; i < (int) constants.size(); i++)
             if (value == constants[i]) {
                 operationConstantIndex[step] = i;
@@ -247,62 +296,101 @@ void CompiledExpression::generateJitCode() {
             constants.push_back(value);
         }
     }
-
+    
     // Load constants into variables.
-
-    vector<X86Xmm> constantVar(constants.size());
+    
+    vector<arm::Vec> constantVar(constants.size());
     if (constants.size() > 0) {
-        X86Gp constantsPointer = c.newIntPtr();
-        c.mov(constantsPointer, imm_ptr(&constants[0]));
+        arm::Gp constantsPointer = c.newIntPtr();
+        c.mov(constantsPointer, imm(&constants[0]));
         for (int i = 0; i < (int) constants.size(); i++) {
-            constantVar[i] = c.newXmmSd();
-            c.movsd(constantVar[i], x86::ptr(constantsPointer, 8*i, 0));
+            constantVar[i] = c.newVecD();
+            c.ldr(constantVar[i], arm::ptr(constantsPointer, 8*i));
         }
     }
 
     // Evaluate the operations.
 
+    vector<bool> hasComputedPower(operation.size(), false);
     for (int step = 0; step < (int) operation.size(); step++) {
+        if (hasComputedPower[step])
+            continue;
+
+        // When one or more steps involve raising the same argument to multiple integer
+        // powers, we can compute them all together for efficiency.
+
+        if (stepGroup[step] != -1) {
+            vector<int>& group = groups[stepGroup[step]];
+            vector<int>& powers = groupPowers[stepGroup[step]];
+            arm::Vec multiplier = c.newVecD();
+            if (powers[0] > 0)
+                c.fmov(multiplier, workspaceVar[arguments[step][0]]);
+            else {
+                c.fdiv(multiplier, constantVar[operationConstantIndex[step]], workspaceVar[arguments[step][0]]);
+                for (int i = 0; i < powers.size(); i++)
+                    powers[i] = -powers[i];
+            }
+            vector<bool> hasAssigned(group.size(), false);
+            bool done = false;
+            while (!done) {
+                done = true;
+                for (int i = 0; i < group.size(); i++) {
+                    if (powers[i]%2 == 1) {
+                        if (!hasAssigned[i])
+                            c.fmov(workspaceVar[target[group[i]]], multiplier);
+                        else
+                            c.fmul(workspaceVar[target[group[i]]], workspaceVar[target[group[i]]], multiplier);
+                        hasAssigned[i] = true;
+                    }
+                    powers[i] >>= 1;
+                    if (powers[i] != 0)
+                        done = false;
+                }
+                if (!done)
+                    c.fmul(multiplier, multiplier, multiplier);
+            }
+            for (int step : group)
+                hasComputedPower[step] = true;
+            continue;
+        }
+
+        // Evaluate the step.
+
         Operation& op = *operation[step];
         vector<int> args = arguments[step];
         if (args.size() == 1) {
             // One or more sequential arguments.  Fill out the list.
-
+            
             for (int i = 1; i < op.getNumArguments(); i++)
                 args.push_back(args[0]+i);
         }
-
+        
         // Generate instructions to execute this operation.
-
+        
         switch (op.getId()) {
             case Operation::CONSTANT:
-                c.movsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                c.fmov(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
                 break;
             case Operation::ADD:
-                c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]);
-                c.addsd(workspaceVar[target[step]], workspaceVar[args[1]]);
+                c.fadd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
                 break;
             case Operation::SUBTRACT:
-                c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]);
-                c.subsd(workspaceVar[target[step]], workspaceVar[args[1]]);
+                c.fsub(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
                 break;
             case Operation::MULTIPLY:
-                c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]);
-                c.mulsd(workspaceVar[target[step]], workspaceVar[args[1]]);
+                c.fmul(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
                 break;
             case Operation::DIVIDE:
-                c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]);
-                c.divsd(workspaceVar[target[step]], workspaceVar[args[1]]);
+                c.fdiv(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
                 break;
             case Operation::POWER:
                 generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], pow);
                 break;
             case Operation::NEGATE:
-                c.xorps(workspaceVar[target[step]], workspaceVar[target[step]]);
-                c.subsd(workspaceVar[target[step]], workspaceVar[args[0]]);
+                c.fneg(workspaceVar[target[step]], workspaceVar[args[0]]);
                 break;
             case Operation::SQRT:
-                c.sqrtsd(workspaceVar[target[step]], workspaceVar[args[0]]);
+                c.fsqrt(workspaceVar[target[step]], workspaceVar[args[0]]);
                 break;
             case Operation::EXP:
                 generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], exp);
@@ -341,56 +429,63 @@ void CompiledExpression::generateJitCode() {
                 generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanh);
                 break;
             case Operation::STEP:
-                c.xorps(workspaceVar[target[step]], workspaceVar[target[step]]);
-                c.cmpsd(workspaceVar[target[step]], workspaceVar[args[0]], imm(18)); // Comparison mode is _CMP_LE_OQ = 18
-                c.andps(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                c.cmge(workspaceVar[target[step]], workspaceVar[args[0]], imm(0));
+                c.and_(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
                 break;
             case Operation::DELTA:
-                c.xorps(workspaceVar[target[step]], workspaceVar[target[step]]);
-                c.cmpsd(workspaceVar[target[step]], workspaceVar[args[0]], imm(16)); // Comparison mode is _CMP_EQ_OS = 16
-                c.andps(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                c.cmeq(workspaceVar[target[step]], workspaceVar[args[0]], imm(0));
+                c.and_(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
                 break;
             case Operation::SQUARE:
-                c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]);
-                c.mulsd(workspaceVar[target[step]], workspaceVar[args[0]]);
+                c.fmul(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]);
                 break;
             case Operation::CUBE:
-                c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]);
-                c.mulsd(workspaceVar[target[step]], workspaceVar[args[0]]);
-                c.mulsd(workspaceVar[target[step]], workspaceVar[args[0]]);
+                c.fmul(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]);
+                c.fmul(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]]);
                 break;
             case Operation::RECIPROCAL:
-                c.movsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
-                c.divsd(workspaceVar[target[step]], workspaceVar[args[0]]);
+                c.fdiv(workspaceVar[target[step]], constantVar[operationConstantIndex[step]], workspaceVar[args[0]]);
                 break;
             case Operation::ADD_CONSTANT:
-                c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]);
-                c.addsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                c.fadd(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]);
                 break;
             case Operation::MULTIPLY_CONSTANT:
-                c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]);
-                c.mulsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                c.fmul(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::POWER_CONSTANT:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]], pow);
+                break;
+            case Operation::MIN:
+                c.fmin(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::MAX:
+                c.fmax(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
                 break;
             case Operation::ABS:
-                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], fabs);
+                c.fabs(workspaceVar[target[step]], workspaceVar[args[0]]);
                 break;
             case Operation::FLOOR:
-                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], floor);
+                c.frintm(workspaceVar[target[step]], workspaceVar[args[0]]);
                 break;
             case Operation::CEIL:
-                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], ceil);
+                c.frintp(workspaceVar[target[step]], workspaceVar[args[0]]);
+                break;
+            case Operation::SELECT:
+                c.fcmeq(workspaceVar[target[step]], workspaceVar[args[0]], imm(0));
+                c.bsl(workspaceVar[target[step]], workspaceVar[args[2]], workspaceVar[args[1]]);
                 break;
             default:
                 // Just invoke evaluateOperation().
-
+                
                 for (int i = 0; i < (int) args.size(); i++)
-                    c.movsd(x86::ptr(argsPointer, 8*i, 0), workspaceVar[args[i]]);
-                X86Gp fn = c.newIntPtr();
-                c.mov(fn, imm_ptr((void*) evaluateOperation));
-                CCFuncCall* call = c.call(fn, FuncSignature2<double, Operation*, double*>());
-                call->setArg(0, imm_ptr(&op));
-                call->setArg(1, imm_ptr(&argValues[0]));
-                call->setRet(0, workspaceVar[target[step]]);
+                    c.str(workspaceVar[args[i]], arm::ptr(argsPointer, 8*i));
+                arm::Gp fn = c.newIntPtr();
+                c.mov(fn, imm((void*) evaluateOperation));
+                InvokeNode* invoke;
+                c.invoke(&invoke, fn, FuncSignatureT<double, Operation*, double*>());
+                invoke->setArg(0, imm(&op));
+                invoke->setArg(1, imm(&argValues[0]));
+                invoke->setRet(0, workspaceVar[target[step]]);
         }
     }
     c.ret(workspaceVar[workspace.size()-1]);
@@ -399,20 +494,319 @@ void CompiledExpression::generateJitCode() {
     runtime.add(&jitCode, &code);
 }
 
-void CompiledExpression::generateSingleArgCall(X86Compiler& c, X86Xmm& dest, X86Xmm& arg, double (*function)(double)) {
-    X86Gp fn = c.newIntPtr();
-    c.mov(fn, imm_ptr((void*) function));
-    CCFuncCall* call = c.call(fn, FuncSignature1<double, double>());
-    call->setArg(0, arg);
-    call->setRet(0, dest);
+void CompiledExpression::generateSingleArgCall(a64::Compiler& c, arm::Vec& dest, arm::Vec& arg, double (*function)(double)) {
+    arm::Gp fn = c.newIntPtr();
+    c.mov(fn, imm((void*) function));
+    InvokeNode* invoke;
+    c.invoke(&invoke, fn, FuncSignatureT<double, double>());
+    invoke->setArg(0, arg);
+    invoke->setRet(0, dest);
 }
 
-void CompiledExpression::generateTwoArgCall(X86Compiler& c, X86Xmm& dest, X86Xmm& arg1, X86Xmm& arg2, double (*function)(double, double)) {
-    X86Gp fn = c.newIntPtr();
-    c.mov(fn, imm_ptr((void*) function));
-    CCFuncCall* call = c.call(fn, FuncSignature2<double, double, double>());
-    call->setArg(0, arg1);
-    call->setArg(1, arg2);
-    call->setRet(0, dest);
+void CompiledExpression::generateTwoArgCall(a64::Compiler& c, arm::Vec& dest, arm::Vec& arg1, arm::Vec& arg2, double (*function)(double, double)) {
+    arm::Gp fn = c.newIntPtr();
+    c.mov(fn, imm((void*) function));
+    InvokeNode* invoke;
+    c.invoke(&invoke, fn, FuncSignatureT<double, double, double>());
+    invoke->setArg(0, arg1);
+    invoke->setArg(1, arg2);
+    invoke->setRet(0, dest);
+}
+#else
+void CompiledExpression::generateJitCode() {
+    const CpuInfo& cpu = CpuInfo::host();
+    if (!cpu.hasFeature(CpuFeatures::X86::kAVX))
+        return;
+    CodeHolder code;
+    code.init(runtime.environment());
+    x86::Compiler c(&code);
+    FuncNode* funcNode = c.addFunc(FuncSignatureT<double>());
+    funcNode->frame().setAvxEnabled();
+    vector<x86::Xmm> workspaceVar(workspace.size());
+    for (int i = 0; i < (int) workspaceVar.size(); i++)
+        workspaceVar[i] = c.newXmmSd();
+    x86::Gp argsPointer = c.newIntPtr();
+    c.mov(argsPointer, imm(&argValues[0]));
+    vector<vector<int> > groups, groupPowers;
+    vector<int> stepGroup;
+    findPowerGroups(groups, groupPowers, stepGroup);
+
+    // Load the arguments into variables.
+    
+    x86::Gp variablePointer = c.newIntPtr();
+    for (set<string>::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) {
+        map<string, int>::iterator index = variableIndices.find(*iter);
+        c.mov(variablePointer, imm(&getVariableReference(index->first)));
+        c.vmovsd(workspaceVar[index->second], x86::ptr(variablePointer, 0, 0));
+    }
+
+    // Make a list of all constants that will be needed for evaluation.
+    
+    vector<int> operationConstantIndex(operation.size(), -1);
+    for (int step = 0; step < (int) operation.size(); step++) {
+        // Find the constant value (if any) used by this operation.
+        
+        Operation& op = *operation[step];
+        double value;
+        if (op.getId() == Operation::CONSTANT)
+            value = dynamic_cast<Operation::Constant&>(op).getValue();
+        else if (op.getId() == Operation::ADD_CONSTANT)
+            value = dynamic_cast<Operation::AddConstant&>(op).getValue();
+        else if (op.getId() == Operation::MULTIPLY_CONSTANT)
+            value = dynamic_cast<Operation::MultiplyConstant&>(op).getValue();
+        else if (op.getId() == Operation::RECIPROCAL)
+            value = 1.0;
+        else if (op.getId() == Operation::STEP)
+            value = 1.0;
+        else if (op.getId() == Operation::DELTA)
+            value = 1.0;
+        else if (op.getId() == Operation::ABS) {
+            long long mask = 0x7FFFFFFFFFFFFFFF;
+            value = *reinterpret_cast<double*>(&mask);
+        }
+        else if (op.getId() == Operation::POWER_CONSTANT) {
+            if (stepGroup[step] == -1)
+                value = dynamic_cast<Operation::PowerConstant&>(op).getValue();
+            else
+                value = 1.0;
+        }
+        else
+            continue;
+        
+        // See if we already have a variable for this constant.
+        
+        for (int i = 0; i < (int) constants.size(); i++)
+            if (value == constants[i]) {
+                operationConstantIndex[step] = i;
+                break;
+            }
+        if (operationConstantIndex[step] == -1) {
+            operationConstantIndex[step] = constants.size();
+            constants.push_back(value);
+        }
+    }
+    
+    // Load constants into variables.
+    
+    vector<x86::Xmm> constantVar(constants.size());
+    if (constants.size() > 0) {
+        x86::Gp constantsPointer = c.newIntPtr();
+        c.mov(constantsPointer, imm(&constants[0]));
+        for (int i = 0; i < (int) constants.size(); i++) {
+            constantVar[i] = c.newXmmSd();
+            c.vmovsd(constantVar[i], x86::ptr(constantsPointer, 8*i, 0));
+        }
+    }
+    
+    // Evaluate the operations.
+    
+    vector<bool> hasComputedPower(operation.size(), false);
+    for (int step = 0; step < (int) operation.size(); step++) {
+        if (hasComputedPower[step])
+            continue;
+
+        // When one or more steps involve raising the same argument to multiple integer
+        // powers, we can compute them all together for efficiency.
+
+        if (stepGroup[step] != -1) {
+            vector<int>& group = groups[stepGroup[step]];
+            vector<int>& powers = groupPowers[stepGroup[step]];
+            x86::Xmm multiplier = c.newXmmSd();
+            if (powers[0] > 0)
+                c.vmovsd(multiplier, workspaceVar[arguments[step][0]], workspaceVar[arguments[step][0]]);
+            else {
+                c.vdivsd(multiplier, constantVar[operationConstantIndex[step]], workspaceVar[arguments[step][0]]);
+                for (int i = 0; i < powers.size(); i++)
+                    powers[i] = -powers[i];
+            }
+            vector<bool> hasAssigned(group.size(), false);
+            bool done = false;
+            while (!done) {
+                done = true;
+                for (int i = 0; i < group.size(); i++) {
+                    if (powers[i]%2 == 1) {
+                        if (!hasAssigned[i])
+                            c.vmovsd(workspaceVar[target[group[i]]], multiplier, multiplier);
+                        else
+                            c.vmulsd(workspaceVar[target[group[i]]], workspaceVar[target[group[i]]], multiplier);
+                        hasAssigned[i] = true;
+                    }
+                    powers[i] >>= 1;
+                    if (powers[i] != 0)
+                        done = false;
+                }
+                if (!done)
+                    c.vmulsd(multiplier, multiplier, multiplier);
+            }
+            for (int step : group)
+                hasComputedPower[step] = true;
+            continue;
+        }
+
+        // Evaluate the step.
+
+        Operation& op = *operation[step];
+        vector<int> args = arguments[step];
+        if (args.size() == 1) {
+            // One or more sequential arguments.  Fill out the list.
+            
+            for (int i = 1; i < op.getNumArguments(); i++)
+                args.push_back(args[0]+i);
+        }
+        
+        // Generate instructions to execute this operation.
+        
+        switch (op.getId()) {
+            case Operation::CONSTANT:
+                c.vmovsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::ADD:
+                c.vaddsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::SUBTRACT:
+                c.vsubsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::MULTIPLY:
+                c.vmulsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::DIVIDE:
+                c.vdivsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::POWER:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], pow);
+                break;
+            case Operation::NEGATE:
+                c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]);
+                c.vsubsd(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]]);
+                break;
+            case Operation::SQRT:
+                c.vsqrtsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]);
+                break;
+            case Operation::EXP:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], exp);
+                break;
+            case Operation::LOG:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], log);
+                break;
+            case Operation::SIN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sin);
+                break;
+            case Operation::COS:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], cos);
+                break;
+            case Operation::TAN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tan);
+                break;
+            case Operation::ASIN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], asin);
+                break;
+            case Operation::ACOS:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], acos);
+                break;
+            case Operation::ATAN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], atan);
+                break;
+            case Operation::ATAN2:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], atan2);
+                break;
+            case Operation::SINH:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinh);
+                break;
+            case Operation::COSH:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], cosh);
+                break;
+            case Operation::TANH:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanh);
+                break;
+            case Operation::STEP:
+                c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]);
+                c.vcmpsd(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]], imm(18)); // Comparison mode is _CMP_LE_OQ = 18
+                c.vandps(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::DELTA:
+                c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]);
+                c.vcmpsd(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]], imm(16)); // Comparison mode is _CMP_EQ_OS = 16
+                c.vandps(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::SQUARE:
+                c.vmulsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]);
+                break;
+            case Operation::CUBE:
+                c.vmulsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]);
+                c.vmulsd(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]]);
+                break;
+            case Operation::RECIPROCAL:
+                c.vdivsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]], workspaceVar[args[0]]);
+                break;
+            case Operation::ADD_CONSTANT:
+                c.vaddsd(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::MULTIPLY_CONSTANT:
+                c.vmulsd(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::POWER_CONSTANT:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]], pow);
+                break;
+            case Operation::MIN:
+                c.vminsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::MAX:
+                c.vmaxsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::ABS:
+                c.vandpd(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::FLOOR:
+                c.vroundsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]], imm(1));
+                break;
+            case Operation::CEIL:
+                c.vroundsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]], imm(2));
+                break;
+            case Operation::SELECT:
+            {
+                x86::Xmm mask = c.newXmmSd();
+                c.vxorps(mask, mask, mask);
+                c.vcmpsd(mask, mask, workspaceVar[args[0]], imm(0)); // Comparison mode is _CMP_EQ_OQ = 0
+                c.vblendvps(workspaceVar[target[step]], workspaceVar[args[1]], workspaceVar[args[2]], mask);
+                break;
+            }
+            default:
+                // Just invoke evaluateOperation().
+                
+                for (int i = 0; i < (int) args.size(); i++)
+                    c.vmovsd(x86::ptr(argsPointer, 8*i, 0), workspaceVar[args[i]]);
+                x86::Gp fn = c.newIntPtr();
+                c.mov(fn, imm((void*) evaluateOperation));
+                InvokeNode* invoke;
+                c.invoke(&invoke, fn, FuncSignatureT<double, Operation*, double*>());
+                invoke->setArg(0, imm(&op));
+                invoke->setArg(1, imm(&argValues[0]));
+                invoke->setRet(0, workspaceVar[target[step]]);
+        }
+    }
+    c.ret(workspaceVar[workspace.size()-1]);
+    c.endFunc();
+    c.finalize();
+    runtime.add(&jitCode, &code);
+}
+
+void CompiledExpression::generateSingleArgCall(x86::Compiler& c, x86::Xmm& dest, x86::Xmm& arg, double (*function)(double)) {
+    x86::Gp fn = c.newIntPtr();
+    c.mov(fn, imm((void*) function));
+    InvokeNode* invoke;
+    c.invoke(&invoke, fn, FuncSignatureT<double, double>());
+    invoke->setArg(0, arg);
+    invoke->setRet(0, dest);
+}
+
+void CompiledExpression::generateTwoArgCall(x86::Compiler& c, x86::Xmm& dest, x86::Xmm& arg1, x86::Xmm& arg2, double (*function)(double, double)) {
+    x86::Gp fn = c.newIntPtr();
+    c.mov(fn, imm((void*) function));
+    InvokeNode* invoke;
+    c.invoke(&invoke, fn, FuncSignatureT<double, double, double>());
+    invoke->setArg(0, arg1);
+    invoke->setArg(1, arg2);
+    invoke->setRet(0, dest);
 }
 #endif
+#endif
diff --git a/lib/colvars/lepton/src/CompiledVectorExpression.cpp b/lib/colvars/lepton/src/CompiledVectorExpression.cpp
new file mode 100644
index 0000000000..7c01a986bb
--- /dev/null
+++ b/lib/colvars/lepton/src/CompiledVectorExpression.cpp
@@ -0,0 +1,933 @@
+/* -------------------------------------------------------------------------- *
+ *                                   Lepton                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the Lepton expression parser originating from              *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2013-2022 Stanford University and the Authors.      *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "lepton/CompiledVectorExpression.h"
+#include "lepton/Operation.h"
+#include "lepton/ParsedExpression.h"
+#include <algorithm>
+#include <utility>
+
+using namespace Lepton;
+using namespace std;
+#ifdef LEPTON_USE_JIT
+using namespace asmjit;
+#endif
+
+CompiledVectorExpression::CompiledVectorExpression() : jitCode(NULL) {
+}
+
+CompiledVectorExpression::CompiledVectorExpression(const ParsedExpression& expression, int width) : jitCode(NULL), width(width) {
+    const vector<int> allowedWidths = getAllowedWidths();
+    if (find(allowedWidths.begin(), allowedWidths.end(), width) == allowedWidths.end())
+        throw Exception("Unsupported width for vector expression: "+to_string(width));
+    ParsedExpression expr = expression.optimize(); // Just in case it wasn't already optimized.
+    vector<pair<ExpressionTreeNode, int> > temps;
+    int workspaceSize = 0;
+    compileExpression(expr.getRootNode(), temps, workspaceSize);
+    workspace.resize(workspaceSize*width);
+    int maxArguments = 1;
+    for (int i = 0; i < (int) operation.size(); i++)
+        if (operation[i]->getNumArguments() > maxArguments)
+            maxArguments = operation[i]->getNumArguments();
+    argValues.resize(maxArguments);
+#ifdef LEPTON_USE_JIT
+    generateJitCode();
+#endif
+}
+
+CompiledVectorExpression::~CompiledVectorExpression() {
+    for (int i = 0; i < (int) operation.size(); i++)
+        if (operation[i] != NULL)
+            delete operation[i];
+}
+
+CompiledVectorExpression::CompiledVectorExpression(const CompiledVectorExpression& expression) : jitCode(NULL) {
+    *this = expression;
+}
+
+CompiledVectorExpression& CompiledVectorExpression::operator=(const CompiledVectorExpression& expression) {
+    arguments = expression.arguments;
+    width = expression.width;
+    target = expression.target;
+    variableIndices = expression.variableIndices;
+    variableNames = expression.variableNames;
+    workspace.resize(expression.workspace.size());
+    argValues.resize(expression.argValues.size());
+    operation.resize(expression.operation.size());
+    for (int i = 0; i < (int) operation.size(); i++)
+        operation[i] = expression.operation[i]->clone();
+    setVariableLocations(variablePointers);
+    return *this;
+}
+
+const vector<int>& CompiledVectorExpression::getAllowedWidths() {
+    static vector<int> widths;
+    if (widths.size() == 0) {
+        widths.push_back(4);
+#ifdef LEPTON_USE_JIT
+        const CpuInfo& cpu = CpuInfo::host();
+        if (cpu.hasFeature(CpuFeatures::X86::kAVX))
+            widths.push_back(8);
+#endif
+    }
+    return widths;
+}
+
+void CompiledVectorExpression::compileExpression(const ExpressionTreeNode& node, vector<pair<ExpressionTreeNode, int> >& temps, int& workspaceSize) {
+    if (findTempIndex(node, temps) != -1)
+        return; // We have already processed a node identical to this one.
+
+    // Process the child nodes.
+
+    vector<int> args;
+    for (int i = 0; i < node.getChildren().size(); i++) {
+        compileExpression(node.getChildren()[i], temps, workspaceSize);
+        args.push_back(findTempIndex(node.getChildren()[i], temps));
+    }
+
+    // Process this node.
+
+    if (node.getOperation().getId() == Operation::VARIABLE) {
+        variableIndices[node.getOperation().getName()] = workspaceSize;
+        variableNames.insert(node.getOperation().getName());
+    }
+    else {
+        int stepIndex = (int) arguments.size();
+        arguments.push_back(vector<int>());
+        target.push_back(workspaceSize);
+        operation.push_back(node.getOperation().clone());
+        if (args.size() == 0)
+            arguments[stepIndex].push_back(0); // The value won't actually be used.  We just need something there.
+        else {
+            // If the arguments are sequential, we can just pass a pointer to the first one.
+
+            bool sequential = true;
+            for (int i = 1; i < args.size(); i++)
+                if (args[i] != args[i - 1] + 1)
+                    sequential = false;
+            if (sequential)
+                arguments[stepIndex].push_back(args[0]);
+            else
+                arguments[stepIndex] = args;
+        }
+    }
+    temps.push_back(make_pair(node, workspaceSize));
+    workspaceSize++;
+}
+
+int CompiledVectorExpression::findTempIndex(const ExpressionTreeNode& node, vector<pair<ExpressionTreeNode, int> >& temps) {
+    for (int i = 0; i < (int) temps.size(); i++)
+        if (temps[i].first == node)
+            return i;
+    return -1;
+}
+
+int CompiledVectorExpression::getWidth() const {
+    return width;
+}
+
+const set<string>& CompiledVectorExpression::getVariables() const {
+    return variableNames;
+}
+
+float* CompiledVectorExpression::getVariablePointer(const string& name) {
+    map<string, float*>::iterator pointer = variablePointers.find(name);
+    if (pointer != variablePointers.end())
+        return pointer->second;
+    map<string, int>::iterator index = variableIndices.find(name);
+    if (index == variableIndices.end())
+        throw Exception("getVariableReference: Unknown variable '" + name + "'");
+    return &workspace[index->second*width];
+}
+
+void CompiledVectorExpression::setVariableLocations(map<string, float*>& variableLocations) {
+    variablePointers = variableLocations;
+#ifdef LEPTON_USE_JIT
+    // Rebuild the JIT code.
+
+    if (workspace.size() > 0)
+        generateJitCode();
+#endif
+    // Make a list of all variables we will need to copy before evaluating the expression.
+
+    variablesToCopy.clear();
+    for (map<string, int>::const_iterator iter = variableIndices.begin(); iter != variableIndices.end(); ++iter) {
+        map<string, float*>::iterator pointer = variablePointers.find(iter->first);
+        if (pointer != variablePointers.end())
+            variablesToCopy.push_back(make_pair(&workspace[iter->second*width], pointer->second));
+    }
+}
+
+const float* CompiledVectorExpression::evaluate() const {
+    if (jitCode) {
+        jitCode();
+        return &workspace[workspace.size()-width];
+    }
+    for (int i = 0; i < variablesToCopy.size(); i++)
+        for (int j = 0; j < width; j++)
+            variablesToCopy[i].first[j] = variablesToCopy[i].second[j];
+
+    // Loop over the operations and evaluate each one.
+
+    for (int step = 0; step < operation.size(); step++) {
+        const vector<int>& args = arguments[step];
+        if (args.size() == 1) {
+            for (int j = 0; j < width; j++) {
+                for (int i = 0; i < operation[step]->getNumArguments(); i++)
+                    argValues[i] = workspace[(args[0]+i)*width+j];
+                workspace[target[step]*width+j] = operation[step]->evaluate(&argValues[0], dummyVariables);
+            }
+        } else {
+            for (int j = 0; j < width; j++) {
+                for (int i = 0; i < args.size(); i++)
+                    argValues[i] = workspace[args[i]*width+j];
+                workspace[target[step]*width+j] = operation[step]->evaluate(&argValues[0], dummyVariables);
+            }
+        }
+    }
+    return &workspace[workspace.size()-width];
+}
+
+#ifdef LEPTON_USE_JIT
+
+static double evaluateOperation(Operation* op, double* args) {
+    static map<string, double> dummyVariables;
+    return op->evaluate(args, dummyVariables);
+}
+
+void CompiledVectorExpression::findPowerGroups(vector<vector<int> >& groups, vector<vector<int> >& groupPowers, vector<int>& stepGroup) {
+    // Identify every step that raises an argument to an integer power.
+
+    vector<int> stepPower(operation.size(), 0);
+    vector<int> stepArg(operation.size(), -1);
+    for (int step = 0; step < operation.size(); step++) {
+        Operation& op = *operation[step];
+        int power = 0;
+        if (op.getId() == Operation::SQUARE)
+            power = 2;
+        else if (op.getId() == Operation::CUBE)
+            power = 3;
+        else if (op.getId() == Operation::POWER_CONSTANT) {
+            double realPower = dynamic_cast<const Operation::PowerConstant*> (&op)->getValue();
+            if (realPower == (int) realPower)
+                power = (int) realPower;
+        }
+        if (power != 0) {
+            stepPower[step] = power;
+            stepArg[step] = arguments[step][0];
+        }
+    }
+
+    // Find groups that operate on the same argument and whose powers have the same sign.
+
+    stepGroup.resize(operation.size(), -1);
+    for (int i = 0; i < operation.size(); i++) {
+        if (stepGroup[i] != -1)
+            continue;
+        vector<int> group, power;
+        for (int j = i; j < operation.size(); j++) {
+            if (stepArg[i] == stepArg[j] && stepPower[i] * stepPower[j] > 0) {
+                stepGroup[j] = groups.size();
+                group.push_back(j);
+                power.push_back(stepPower[j]);
+            }
+        }
+        groups.push_back(group);
+        groupPowers.push_back(power);
+    }
+}
+
+#if defined(__ARM__) || defined(__ARM64__)
+
+void CompiledVectorExpression::generateJitCode() {
+    CodeHolder code;
+    code.init(runtime.environment());
+    a64::Compiler c(&code);
+    c.addFunc(FuncSignatureT<void>());
+    vector<arm::Vec> workspaceVar(workspace.size()/width);
+    for (int i = 0; i < (int) workspaceVar.size(); i++)
+        workspaceVar[i] = c.newVecQ();
+    arm::Gp argsPointer = c.newIntPtr();
+    c.mov(argsPointer, imm(&argValues[0]));
+    vector<vector<int> > groups, groupPowers;
+    vector<int> stepGroup;
+    findPowerGroups(groups, groupPowers, stepGroup);
+
+    // Load the arguments into variables.
+
+    arm::Gp variablePointer = c.newIntPtr();
+    for (set<string>::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) {
+        map<string, int>::iterator index = variableIndices.find(*iter);
+        c.mov(variablePointer, imm(getVariablePointer(index->first)));
+        c.ldr(workspaceVar[index->second].s4(), arm::ptr(variablePointer, 0));
+    }
+
+    // Make a list of all constants that will be needed for evaluation.
+
+    vector<int> operationConstantIndex(operation.size(), -1);
+    for (int step = 0; step < (int) operation.size(); step++) {
+        // Find the constant value (if any) used by this operation.
+
+        Operation& op = *operation[step];
+        float value;
+        if (op.getId() == Operation::CONSTANT)
+            value = dynamic_cast<Operation::Constant&> (op).getValue();
+        else if (op.getId() == Operation::ADD_CONSTANT)
+            value = dynamic_cast<Operation::AddConstant&> (op).getValue();
+        else if (op.getId() == Operation::MULTIPLY_CONSTANT)
+            value = dynamic_cast<Operation::MultiplyConstant&> (op).getValue();
+        else if (op.getId() == Operation::RECIPROCAL)
+            value = 1.0;
+        else if (op.getId() == Operation::STEP)
+            value = 1.0;
+        else if (op.getId() == Operation::DELTA)
+            value = 1.0;
+        else if (op.getId() == Operation::POWER_CONSTANT) {
+            if (stepGroup[step] == -1)
+                value = dynamic_cast<Operation::PowerConstant&> (op).getValue();
+            else
+                value = 1.0;
+        } else
+            continue;
+
+        // See if we already have a variable for this constant.
+
+        for (int i = 0; i < (int) constants.size(); i++)
+            if (value == constants[i]) {
+                operationConstantIndex[step] = i;
+                break;
+            }
+        if (operationConstantIndex[step] == -1) {
+            operationConstantIndex[step] = constants.size();
+            constants.push_back(value);
+        }
+    }
+
+    // Load constants into variables.
+
+    vector<arm::Vec> constantVar(constants.size());
+    if (constants.size() > 0) {
+        arm::Gp constantsPointer = c.newIntPtr();
+        for (int i = 0; i < (int) constants.size(); i++) {
+            c.mov(constantsPointer, imm(&constants[i]));
+            constantVar[i] = c.newVecQ();
+            c.ld1r(constantVar[i].s4(), arm::ptr(constantsPointer));
+        }
+    }
+
+    // Evaluate the operations.
+
+    vector<bool> hasComputedPower(operation.size(), false);
+    arm::Vec argReg = c.newVecS();
+    arm::Vec doubleArgReg = c.newVecD();
+    arm::Vec doubleResultReg = c.newVecD();
+    for (int step = 0; step < (int) operation.size(); step++) {
+        if (hasComputedPower[step])
+            continue;
+
+        // When one or more steps involve raising the same argument to multiple integer
+        // powers, we can compute them all together for efficiency.
+
+        if (stepGroup[step] != -1) {
+            vector<int>& group = groups[stepGroup[step]];
+            vector<int>& powers = groupPowers[stepGroup[step]];
+            arm::Vec multiplier = c.newVecQ();
+            if (powers[0] > 0)
+                c.mov(multiplier.s4(), workspaceVar[arguments[step][0]].s4());
+            else {
+                c.fdiv(multiplier.s4(), constantVar[operationConstantIndex[step]].s4(), workspaceVar[arguments[step][0]].s4());
+                for (int i = 0; i < powers.size(); i++)
+                    powers[i] = -powers[i];
+            }
+            vector<bool> hasAssigned(group.size(), false);
+            bool done = false;
+            while (!done) {
+                done = true;
+                for (int i = 0; i < group.size(); i++) {
+                    if (powers[i] % 2 == 1) {
+                        if (!hasAssigned[i])
+                            c.mov(workspaceVar[target[group[i]]].s4(), multiplier.s4());
+                        else
+                            c.fmul(workspaceVar[target[group[i]]].s4(), workspaceVar[target[group[i]]].s4(), multiplier.s4());
+                        hasAssigned[i] = true;
+                    }
+                    powers[i] >>= 1;
+                    if (powers[i] != 0)
+                        done = false;
+                }
+                if (!done)
+                    c.fmul(multiplier.s4(), multiplier.s4(), multiplier.s4());
+            }
+            for (int step : group)
+                hasComputedPower[step] = true;
+            continue;
+        }
+
+        // Evaluate the step.
+
+        Operation& op = *operation[step];
+        vector<int> args = arguments[step];
+        if (args.size() == 1) {
+            // One or more sequential arguments.  Fill out the list.
+
+            for (int i = 1; i < op.getNumArguments(); i++)
+                args.push_back(args[0] + i);
+        }
+
+        // Generate instructions to execute this operation.
+
+        switch (op.getId()) {
+            case Operation::CONSTANT:
+                c.mov(workspaceVar[target[step]].s4(), constantVar[operationConstantIndex[step]].s4());
+                break;
+            case Operation::ADD:
+                c.fadd(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4());
+                break;
+            case Operation::SUBTRACT:
+                c.fsub(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4());
+                break;
+            case Operation::MULTIPLY:
+                c.fmul(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4());
+                break;
+            case Operation::DIVIDE:
+                c.fdiv(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4());
+                break;
+            case Operation::POWER:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], powf);
+                break;
+            case Operation::NEGATE:
+                c.fneg(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4());
+                break;
+            case Operation::SQRT:
+                c.fsqrt(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4());
+                break;
+            case Operation::EXP:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], expf);
+                break;
+            case Operation::LOG:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], logf);
+                break;
+            case Operation::SIN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinf);
+                break;
+            case Operation::COS:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], cosf);
+                break;
+            case Operation::TAN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanf);
+                break;
+            case Operation::ASIN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], asinf);
+                break;
+            case Operation::ACOS:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], acosf);
+                break;
+            case Operation::ATAN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], atanf);
+                break;
+            case Operation::ATAN2:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], atan2f);
+                break;
+            case Operation::SINH:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinhf);
+                break;
+            case Operation::COSH:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], coshf);
+                break;
+            case Operation::TANH:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanhf);
+                break;
+            case Operation::STEP:
+                c.cmge(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), imm(0));
+                c.and_(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::DELTA:
+                c.cmeq(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), imm(0));
+                c.and_(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::SQUARE:
+                c.fmul(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[0]].s4());
+                break;
+            case Operation::CUBE:
+                c.fmul(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[0]].s4());
+                c.fmul(workspaceVar[target[step]].s4(), workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4());
+                break;
+            case Operation::RECIPROCAL:
+                c.fdiv(workspaceVar[target[step]].s4(), constantVar[operationConstantIndex[step]].s4(), workspaceVar[args[0]].s4());
+                break;
+            case Operation::ADD_CONSTANT:
+                c.fadd(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), constantVar[operationConstantIndex[step]].s4());
+                break;
+            case Operation::MULTIPLY_CONSTANT:
+                c.fmul(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), constantVar[operationConstantIndex[step]].s4());
+                break;
+            case Operation::POWER_CONSTANT:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]], powf);
+                break;
+            case Operation::MIN:
+                c.fmin(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4());
+                break;
+            case Operation::MAX:
+                c.fmax(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4());
+                break;
+            case Operation::ABS:
+                c.fabs(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4());
+                break;
+            case Operation::FLOOR:
+                c.frintm(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4());
+                break;
+            case Operation::CEIL:
+                c.frintp(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4());
+                break;
+            case Operation::SELECT:
+                c.fcmeq(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), imm(0));
+                c.bsl(workspaceVar[target[step]], workspaceVar[args[2]], workspaceVar[args[1]]);
+                break;
+            default:
+                // Just invoke evaluateOperation().
+                for (int element = 0; element < width; element++) {
+                    for (int i = 0; i < (int) args.size(); i++) {
+                        c.ins(argReg.s(0), workspaceVar[args[i]].s(element));
+                        c.fcvt(doubleArgReg, argReg);
+                        c.str(doubleArgReg, arm::ptr(argsPointer, 8*i));
+                    }
+                    arm::Gp fn = c.newIntPtr();
+                    c.mov(fn, imm((void*) evaluateOperation));
+                    InvokeNode* invoke;
+                    c.invoke(&invoke, fn, FuncSignatureT<double, Operation*, double*>());
+                    invoke->setArg(0, imm(&op));
+                    invoke->setArg(1, imm(&argValues[0]));
+                    invoke->setRet(0, doubleResultReg);
+                    c.fcvt(argReg, doubleResultReg);
+                    c.ins(workspaceVar[target[step]].s(element), argReg.s(0));
+                }
+        }
+    }
+    arm::Gp resultPointer = c.newIntPtr();
+    c.mov(resultPointer, imm(&workspace[workspace.size()-width]));
+    c.str(workspaceVar.back().s4(), arm::ptr(resultPointer, 0));
+    c.endFunc();
+    c.finalize();
+    runtime.add(&jitCode, &code);
+}
+
+void CompiledVectorExpression::generateSingleArgCall(a64::Compiler& c, arm::Vec& dest, arm::Vec& arg, float (*function)(float)) {
+    arm::Gp fn = c.newIntPtr();
+    c.mov(fn, imm((void*) function));
+    arm::Vec a = c.newVecS();
+    arm::Vec d = c.newVecS();
+    for (int element = 0; element < width; element++) {
+        c.ins(a.s(0), arg.s(element));
+        InvokeNode* invoke;
+        c.invoke(&invoke, fn, FuncSignatureT<float, float>());
+        invoke->setArg(0, a);
+        invoke->setRet(0, d);
+        c.ins(dest.s(element), d.s(0));
+    }
+}
+
+void CompiledVectorExpression::generateTwoArgCall(a64::Compiler& c, arm::Vec& dest, arm::Vec& arg1, arm::Vec& arg2, float (*function)(float, float)) {
+    arm::Gp fn = c.newIntPtr();
+    c.mov(fn, imm((void*) function));
+    arm::Vec a1 = c.newVecS();
+    arm::Vec a2 = c.newVecS();
+    arm::Vec d = c.newVecS();
+    for (int element = 0; element < width; element++) {
+        c.ins(a1.s(0), arg1.s(element));
+        c.ins(a2.s(0), arg2.s(element));
+        InvokeNode* invoke;
+        c.invoke(&invoke, fn, FuncSignatureT<float, float, float>());
+        invoke->setArg(0, a1);
+        invoke->setArg(1, a2);
+        invoke->setRet(0, d);
+        c.ins(dest.s(element), d.s(0));
+    }
+}
+#else
+
+void CompiledVectorExpression::generateJitCode() {
+    const CpuInfo& cpu = CpuInfo::host();
+    if (!cpu.hasFeature(CpuFeatures::X86::kAVX))
+        return;
+    CodeHolder code;
+    code.init(runtime.environment());
+    x86::Compiler c(&code);
+    FuncNode* funcNode = c.addFunc(FuncSignatureT<void>());
+    funcNode->frame().setAvxEnabled();
+    vector<x86::Ymm> workspaceVar(workspace.size()/width);
+    for (int i = 0; i < (int) workspaceVar.size(); i++)
+        workspaceVar[i] = c.newYmmPs();
+    x86::Gp argsPointer = c.newIntPtr();
+    c.mov(argsPointer, imm(&argValues[0]));
+    vector<vector<int> > groups, groupPowers;
+    vector<int> stepGroup;
+    findPowerGroups(groups, groupPowers, stepGroup);
+
+    // Load the arguments into variables.
+
+    for (set<string>::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) {
+        map<string, int>::iterator index = variableIndices.find(*iter);
+        x86::Gp variablePointer = c.newIntPtr();
+        c.mov(variablePointer, imm(getVariablePointer(index->first)));
+        if (width == 4)
+            c.vmovdqu(workspaceVar[index->second].xmm(), x86::ptr(variablePointer, 0, 0));
+        else
+            c.vmovdqu(workspaceVar[index->second], x86::ptr(variablePointer, 0, 0));
+    }
+
+    // Make a list of all constants that will be needed for evaluation.
+
+    vector<int> operationConstantIndex(operation.size(), -1);
+    for (int step = 0; step < (int) operation.size(); step++) {
+        // Find the constant value (if any) used by this operation.
+
+        Operation& op = *operation[step];
+        double value;
+        if (op.getId() == Operation::CONSTANT)
+            value = dynamic_cast<Operation::Constant&> (op).getValue();
+        else if (op.getId() == Operation::ADD_CONSTANT)
+            value = dynamic_cast<Operation::AddConstant&> (op).getValue();
+        else if (op.getId() == Operation::MULTIPLY_CONSTANT)
+            value = dynamic_cast<Operation::MultiplyConstant&> (op).getValue();
+        else if (op.getId() == Operation::RECIPROCAL)
+            value = 1.0;
+        else if (op.getId() == Operation::STEP)
+            value = 1.0;
+        else if (op.getId() == Operation::DELTA)
+            value = 1.0;
+        else if (op.getId() == Operation::ABS) {
+            int mask = 0x7FFFFFFF;
+            value = *reinterpret_cast<float*>(&mask);
+        }
+        else if (op.getId() == Operation::POWER_CONSTANT) {
+            if (stepGroup[step] == -1)
+                value = dynamic_cast<Operation::PowerConstant&> (op).getValue();
+            else
+                value = 1.0;
+        } else
+            continue;
+
+        // See if we already have a variable for this constant.
+
+        for (int i = 0; i < (int) constants.size(); i++)
+            if (value == constants[i]) {
+                operationConstantIndex[step] = i;
+                break;
+            }
+        if (operationConstantIndex[step] == -1) {
+            operationConstantIndex[step] = constants.size();
+            constants.push_back(value);
+        }
+    }
+
+    // Load constants into variables.
+
+    vector<x86::Ymm> constantVar(constants.size());
+    if (constants.size() > 0) {
+        x86::Gp constantsPointer = c.newIntPtr();
+        c.mov(constantsPointer, imm(&constants[0]));
+        for (int i = 0; i < (int) constants.size(); i++) {
+            constantVar[i] = c.newYmmPs();
+            c.vbroadcastss(constantVar[i], x86::ptr(constantsPointer, 4*i, 0));
+        }
+    }
+
+    // Evaluate the operations.
+
+    vector<bool> hasComputedPower(operation.size(), false);
+    x86::Ymm argReg = c.newYmm();
+    x86::Ymm doubleArgReg = c.newYmm();
+    x86::Ymm doubleResultReg = c.newYmm();
+    for (int step = 0; step < (int) operation.size(); step++) {
+        if (hasComputedPower[step])
+            continue;
+
+        // When one or more steps involve raising the same argument to multiple integer
+        // powers, we can compute them all together for efficiency.
+
+        if (stepGroup[step] != -1) {
+            vector<int>& group = groups[stepGroup[step]];
+            vector<int>& powers = groupPowers[stepGroup[step]];
+            x86::Ymm multiplier = c.newYmmPs();
+            if (powers[0] > 0)
+                c.vmovdqu(multiplier, workspaceVar[arguments[step][0]]);
+            else {
+                c.vdivps(multiplier, constantVar[operationConstantIndex[step]], workspaceVar[arguments[step][0]]);
+                for (int i = 0; i < powers.size(); i++)
+                    powers[i] = -powers[i];
+            }
+            vector<bool> hasAssigned(group.size(), false);
+            bool done = false;
+            while (!done) {
+                done = true;
+                for (int i = 0; i < group.size(); i++) {
+                    if (powers[i] % 2 == 1) {
+                        if (!hasAssigned[i])
+                            c.vmovdqu(workspaceVar[target[group[i]]], multiplier);
+                        else
+                            c.vmulps(workspaceVar[target[group[i]]], workspaceVar[target[group[i]]], multiplier);
+                        hasAssigned[i] = true;
+                    }
+                    powers[i] >>= 1;
+                    if (powers[i] != 0)
+                        done = false;
+                }
+                if (!done)
+                    c.vmulps(multiplier, multiplier, multiplier);
+            }
+            for (int step : group)
+                hasComputedPower[step] = true;
+            continue;
+        }
+
+        // Evaluate the step.
+
+        Operation& op = *operation[step];
+        vector<int> args = arguments[step];
+        if (args.size() == 1) {
+            // One or more sequential arguments.  Fill out the list.
+
+            for (int i = 1; i < op.getNumArguments(); i++)
+                args.push_back(args[0] + i);
+        }
+
+        // Generate instructions to execute this operation.
+
+        switch (op.getId()) {
+            case Operation::CONSTANT:
+                c.vmovdqu(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::ADD:
+                c.vaddps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::SUBTRACT:
+                c.vsubps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::MULTIPLY:
+                c.vmulps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::DIVIDE:
+                c.vdivps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::POWER:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], powf);
+                break;
+            case Operation::NEGATE:
+                c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]);
+                c.vsubps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]]);
+                break;
+            case Operation::SQRT:
+                c.vsqrtps(workspaceVar[target[step]], workspaceVar[args[0]]);
+                break;
+            case Operation::EXP:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], expf);
+                break;
+            case Operation::LOG:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], logf);
+                break;
+            case Operation::SIN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinf);
+                break;
+            case Operation::COS:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], cosf);
+                break;
+            case Operation::TAN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanf);
+                break;
+            case Operation::ASIN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], asinf);
+                break;
+            case Operation::ACOS:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], acosf);
+                break;
+            case Operation::ATAN:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], atanf);
+                break;
+            case Operation::ATAN2:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], atan2f);
+                break;
+            case Operation::SINH:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinhf);
+                break;
+            case Operation::COSH:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], coshf);
+                break;
+            case Operation::TANH:
+                generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanhf);
+                break;
+            case Operation::STEP:
+                c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]);
+                c.vcmpps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]], imm(18)); // Comparison mode is _CMP_LE_OQ = 18
+                c.vandps(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::DELTA:
+                c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]);
+                c.vcmpps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]], imm(16)); // Comparison mode is _CMP_EQ_OQ = 0
+                c.vandps(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::SQUARE:
+                c.vmulps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]);
+                break;
+            case Operation::CUBE:
+                c.vmulps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]);
+                c.vmulps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]]);
+                break;
+            case Operation::RECIPROCAL:
+                c.vdivps(workspaceVar[target[step]], constantVar[operationConstantIndex[step]], workspaceVar[args[0]]);
+                break;
+            case Operation::ADD_CONSTANT:
+                c.vaddps(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::MULTIPLY_CONSTANT:
+                c.vmulps(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::POWER_CONSTANT:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]], powf);
+                break;
+            case Operation::MIN:
+                c.vminps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::MAX:
+                c.vmaxps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]);
+                break;
+            case Operation::ABS:
+                c.vandps(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]);
+                break;
+            case Operation::FLOOR:
+                c.vroundps(workspaceVar[target[step]], workspaceVar[args[0]], imm(1));
+                break;
+            case Operation::CEIL:
+                c.vroundps(workspaceVar[target[step]], workspaceVar[args[0]], imm(2));
+                break;
+            case Operation::SELECT:
+            {
+                x86::Ymm mask = c.newYmmPs();
+                c.vxorps(mask, mask, mask);
+                c.vcmpps(mask, mask, workspaceVar[args[0]], imm(0)); // Comparison mode is _CMP_EQ_OQ = 0
+                c.vblendvps(workspaceVar[target[step]], workspaceVar[args[1]], workspaceVar[args[2]], mask);
+                break;
+            }
+            default:
+                // Just invoke evaluateOperation().
+
+                for (int element = 0; element < width; element++) {
+                    for (int i = 0; i < (int) args.size(); i++) {
+                        if (element < 4)
+                            c.vshufps(argReg, workspaceVar[args[i]], workspaceVar[args[i]], imm(element));
+                        else {
+                            c.vperm2f128(argReg, workspaceVar[args[i]], workspaceVar[args[i]], imm(1));
+                            c.vshufps(argReg, argReg, argReg, imm(element-4));
+                        }
+                        c.vcvtss2sd(doubleArgReg.xmm(), doubleArgReg.xmm(), argReg.xmm());
+                        c.vmovsd(x86::ptr(argsPointer, 8*i, 0), doubleArgReg.xmm());
+                    }
+                    x86::Gp fn = c.newIntPtr();
+                    c.mov(fn, imm((void*) evaluateOperation));
+                    InvokeNode* invoke;
+                    c.invoke(&invoke, fn, FuncSignatureT<double, Operation*, double*>());
+                    invoke->setArg(0, imm(&op));
+                    invoke->setArg(1, imm(&argValues[0]));
+                    invoke->setRet(0, doubleResultReg);
+                    c.vcvtsd2ss(argReg.xmm(), argReg.xmm(), doubleResultReg.xmm());
+                    if (element > 3)
+                        c.vperm2f128(argReg, argReg, argReg, imm(0));
+                    if (element != 0)
+                        c.vshufps(argReg, argReg, argReg, imm(0));
+                    c.vblendps(workspaceVar[target[step]], workspaceVar[target[step]], argReg, 1<<element);
+                }
+        }
+    }
+    x86::Gp resultPointer = c.newIntPtr();
+    c.mov(resultPointer, imm(&workspace[workspace.size()-width]));
+    if (width == 4)
+        c.vmovdqu(x86::ptr(resultPointer, 0, 0), workspaceVar.back().xmm());
+    else
+        c.vmovdqu(x86::ptr(resultPointer, 0, 0), workspaceVar.back());
+    c.endFunc();
+    c.finalize();
+    runtime.add(&jitCode, &code);
+}
+
+void CompiledVectorExpression::generateSingleArgCall(x86::Compiler& c, x86::Ymm& dest, x86::Ymm& arg, float (*function)(float)) {
+    x86::Gp fn = c.newIntPtr();
+    c.mov(fn, imm((void*) function));
+    x86::Ymm a = c.newYmm();
+    x86::Ymm d = c.newYmm();
+    for (int element = 0; element < width; element++) {
+        if (element < 4)
+            c.vshufps(a, arg, arg, imm(element));
+        else {
+            c.vperm2f128(a, arg, arg, imm(1));
+            c.vshufps(a, a, a, imm(element-4));
+        }
+        InvokeNode* invoke;
+        c.invoke(&invoke, fn, FuncSignatureT<float, float>());
+        invoke->setArg(0, a);
+        invoke->setRet(0, d);
+        if (element > 3)
+            c.vperm2f128(d, d, d, imm(0));
+        if (element != 0)
+            c.vshufps(d, d, d, imm(0));
+        c.vblendps(dest, dest, d, 1<<element);
+    }
+}
+
+void CompiledVectorExpression::generateTwoArgCall(x86::Compiler& c, x86::Ymm& dest, x86::Ymm& arg1, x86::Ymm& arg2, float (*function)(float, float)) {
+    x86::Gp fn = c.newIntPtr();
+    c.mov(fn, imm((void*) function));
+    x86::Ymm a1 = c.newYmm();
+    x86::Ymm a2 = c.newYmm();
+    x86::Ymm d = c.newYmm();
+    for (int element = 0; element < width; element++) {
+        if (element < 4) {
+            c.vshufps(a1, arg1, arg1, imm(element));
+            c.vshufps(a2, arg2, arg2, imm(element));
+        }
+        else {
+            c.vperm2f128(a1, arg1, arg1, imm(1));
+            c.vperm2f128(a2, arg2, arg2, imm(1));
+            c.vshufps(a1, a1, a1, imm(element-4));
+            c.vshufps(a2, a2, a2, imm(element-4));
+        }
+        InvokeNode* invoke;
+        c.invoke(&invoke, fn, FuncSignatureT<float, float, float>());
+        invoke->setArg(0, a1);
+        invoke->setArg(1, a2);
+        invoke->setRet(0, d);
+        if (element > 3)
+            c.vperm2f128(d, d, d, imm(0));
+        if (element != 0)
+            c.vshufps(d, d, d, imm(0));
+        c.vblendps(dest, dest, d, 1<<element);
+    }
+}
+#endif
+#endif
diff --git a/lib/colvars/lepton/src/ExpressionTreeNode.cpp b/lib/colvars/lepton/src/ExpressionTreeNode.cpp
index 8519878262..78432c1bfc 100644
--- a/lib/colvars/lepton/src/ExpressionTreeNode.cpp
+++ b/lib/colvars/lepton/src/ExpressionTreeNode.cpp
@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009-2015 Stanford University and the Authors.      *
+ * Portions copyright (c) 2009-2021 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -32,6 +32,7 @@
 #include "lepton/ExpressionTreeNode.h"
 #include "lepton/Exception.h"
 #include "lepton/Operation.h"
+#include <utility>
 
 using namespace Lepton;
 using namespace std;
@@ -62,6 +63,11 @@ ExpressionTreeNode::ExpressionTreeNode(Operation* operation) : operation(operati
 ExpressionTreeNode::ExpressionTreeNode(const ExpressionTreeNode& node) : operation(node.operation == NULL ? NULL : node.operation->clone()), children(node.getChildren()) {
 }
 
+ExpressionTreeNode::ExpressionTreeNode(ExpressionTreeNode&& node) : operation(node.operation), children(move(node.children)) {
+    node.operation = NULL;
+    node.children.clear();
+}
+
 ExpressionTreeNode::ExpressionTreeNode() : operation(NULL) {
 }
 
@@ -98,6 +104,16 @@ ExpressionTreeNode& ExpressionTreeNode::operator=(const ExpressionTreeNode& node
     return *this;
 }
 
+ExpressionTreeNode& ExpressionTreeNode::operator=(ExpressionTreeNode&& node) {
+    if (operation != NULL)
+        delete operation;
+    operation = node.operation;
+    children = move(node.children);
+    node.operation = NULL;
+    node.children.clear();
+    return *this;
+}
+
 const Operation& ExpressionTreeNode::getOperation() const {
     return *operation;
 }
@@ -105,3 +121,33 @@ const Operation& ExpressionTreeNode::getOperation() const {
 const vector<ExpressionTreeNode>& ExpressionTreeNode::getChildren() const {
     return children;
 }
+
+void ExpressionTreeNode::assignTags(vector<const ExpressionTreeNode*>& examples) const {
+    // Assign tag values to all nodes in a tree, such that two nodes have the same
+    // tag if and only if they (and all their children) are equal.  This is used to
+    // optimize other operations.
+
+    int numTags = examples.size();
+    for (const ExpressionTreeNode& child : getChildren())
+        child.assignTags(examples);
+    if (numTags == examples.size()) {
+        // All the children matched existing tags, so possibly this node does too.
+        
+        for (int i = 0; i < examples.size(); i++) {
+            const ExpressionTreeNode& example = *examples[i];
+            bool matches = (getChildren().size() == example.getChildren().size() && getOperation() == example.getOperation());
+            for (int j = 0; matches && j < getChildren().size(); j++)
+                if (getChildren()[j].tag != example.getChildren()[j].tag)
+                    matches = false;
+            if (matches) {
+                tag = i;
+                return;
+            }
+        }
+    }
+    
+    // This node does not match any previous node, so assign a new tag.
+    
+    tag = examples.size();
+    examples.push_back(this);
+}
diff --git a/lib/colvars/lepton/src/MSVC_erfc.h b/lib/colvars/lepton/src/MSVC_erfc.h
index b1cd87a289..2c6b619e89 100644
--- a/lib/colvars/lepton/src/MSVC_erfc.h
+++ b/lib/colvars/lepton/src/MSVC_erfc.h
@@ -3,7 +3,7 @@
 
 /*
  * Up to version 11 (VC++ 2012), Microsoft does not support the
- * standard C99 erf() and erfc() functions so we have to fake them here.
+ * standard C99 erf() and erfc() functions so we have to fake them here. 
  * These were added in version 12 (VC++ 2013), which sets _MSC_VER=1800
  * (VC11 has _MSC_VER=1700).
  */
@@ -15,7 +15,7 @@
 #endif
 
 #if defined(_MSC_VER)
-#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12
+#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 
 /***************************
 *   erf.cpp
 *   author:  Steve Strand
diff --git a/lib/colvars/lepton/src/Operation.cpp b/lib/colvars/lepton/src/Operation.cpp
index 78741c4814..b5a958b2f7 100644
--- a/lib/colvars/lepton/src/Operation.cpp
+++ b/lib/colvars/lepton/src/Operation.cpp
@@ -7,7 +7,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009-2019 Stanford University and the Authors.      *
+ * Portions copyright (c) 2009-2021 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -37,6 +37,12 @@
 using namespace Lepton;
 using namespace std;
 
+static bool isZero(const ExpressionTreeNode& node) {
+    if (node.getOperation().getId() != Operation::CONSTANT)
+        return false;
+    return dynamic_cast<const Operation::Constant&>(node.getOperation()).getValue() == 0.0;
+}
+
 double Operation::Erf::evaluate(double* args, const map<string, double>& variables) const {
     return erf(args[0]);
 }
@@ -58,35 +64,71 @@ ExpressionTreeNode Operation::Variable::differentiate(const std::vector<Expressi
 ExpressionTreeNode Operation::Custom::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
     if (function->getNumArguments() == 0)
         return ExpressionTreeNode(new Operation::Constant(0.0));
-    ExpressionTreeNode result = ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, 0), children), childDerivs[0]);
-    for (int i = 1; i < getNumArguments(); i++) {
-        result = ExpressionTreeNode(new Operation::Add(),
-                                    result,
-                                    ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, i), children), childDerivs[i]));
+    ExpressionTreeNode result;
+    bool foundTerm = false;
+    for (int i = 0; i < getNumArguments(); i++) {
+        if (!isZero(childDerivs[i])) {
+            if (foundTerm)
+                result = ExpressionTreeNode(new Operation::Add(),
+                                            result,
+                                            ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, i), children), childDerivs[i]));
+            else {
+                result = ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, i), children), childDerivs[i]);
+                foundTerm = true;
+            }
+        }
     }
-    return result;
+    if (foundTerm)
+        return result;
+    return ExpressionTreeNode(new Operation::Constant(0.0));
 }
 
 ExpressionTreeNode Operation::Add::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return childDerivs[1];
+    if (isZero(childDerivs[1]))
+        return childDerivs[0];
     return ExpressionTreeNode(new Operation::Add(), childDerivs[0], childDerivs[1]);
 }
 
 ExpressionTreeNode Operation::Subtract::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0])) {
+        if (isZero(childDerivs[1]))
+            return ExpressionTreeNode(new Operation::Constant(0.0));
+        return ExpressionTreeNode(new Operation::Negate(), childDerivs[1]);
+    }
+    if (isZero(childDerivs[1]))
+        return childDerivs[0];
     return ExpressionTreeNode(new Operation::Subtract(), childDerivs[0], childDerivs[1]);
 }
 
 ExpressionTreeNode Operation::Multiply::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0])) {
+        if (isZero(childDerivs[1]))
+            return ExpressionTreeNode(new Operation::Constant(0.0));
+        return ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1]);
+    }
+    if (isZero(childDerivs[1]))
+        return ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]);
     return ExpressionTreeNode(new Operation::Add(),
                               ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1]),
                               ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]));
 }
 
 ExpressionTreeNode Operation::Divide::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
-    return ExpressionTreeNode(new Operation::Divide(),
-                              ExpressionTreeNode(new Operation::Subtract(),
+    ExpressionTreeNode subexp;
+    if (isZero(childDerivs[0])) {
+        if (isZero(childDerivs[1]))
+            return ExpressionTreeNode(new Operation::Constant(0.0));
+        subexp = ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1]));
+    }
+    else if (isZero(childDerivs[1]))
+        subexp = ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]);
+    else
+        subexp = ExpressionTreeNode(new Operation::Subtract(),
                                                  ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]),
-                                                 ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1])),
-                              ExpressionTreeNode(new Operation::Square(), children[1]));
+                                                 ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1]));
+    return ExpressionTreeNode(new Operation::Divide(), subexp, ExpressionTreeNode(new Operation::Square(), children[1]));
 }
 
 ExpressionTreeNode Operation::Power::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
@@ -105,10 +147,14 @@ ExpressionTreeNode Operation::Power::differentiate(const std::vector<ExpressionT
 }
 
 ExpressionTreeNode Operation::Negate::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Negate(), childDerivs[0]);
 }
 
 ExpressionTreeNode Operation::Sqrt::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::MultiplyConstant(0.5),
                                                  ExpressionTreeNode(new Operation::Reciprocal(),
@@ -117,24 +163,32 @@ ExpressionTreeNode Operation::Sqrt::differentiate(const std::vector<ExpressionTr
 }
 
 ExpressionTreeNode Operation::Exp::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Exp(), children[0]),
                               childDerivs[0]);
 }
 
 ExpressionTreeNode Operation::Log::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Reciprocal(), children[0]),
                               childDerivs[0]);
 }
 
 ExpressionTreeNode Operation::Sin::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Cos(), children[0]),
                               childDerivs[0]);
 }
 
 ExpressionTreeNode Operation::Cos::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Negate(),
                                                  ExpressionTreeNode(new Operation::Sin(), children[0])),
@@ -142,6 +196,8 @@ ExpressionTreeNode Operation::Cos::differentiate(const std::vector<ExpressionTre
 }
 
 ExpressionTreeNode Operation::Sec::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Multiply(),
                                                  ExpressionTreeNode(new Operation::Sec(), children[0]),
@@ -150,6 +206,8 @@ ExpressionTreeNode Operation::Sec::differentiate(const std::vector<ExpressionTre
 }
 
 ExpressionTreeNode Operation::Csc::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Negate(),
                                                  ExpressionTreeNode(new Operation::Multiply(),
@@ -159,6 +217,8 @@ ExpressionTreeNode Operation::Csc::differentiate(const std::vector<ExpressionTre
 }
 
 ExpressionTreeNode Operation::Tan::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Square(),
                                                  ExpressionTreeNode(new Operation::Sec(), children[0])),
@@ -166,6 +226,8 @@ ExpressionTreeNode Operation::Tan::differentiate(const std::vector<ExpressionTre
 }
 
 ExpressionTreeNode Operation::Cot::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Negate(),
                                                  ExpressionTreeNode(new Operation::Square(),
@@ -174,6 +236,8 @@ ExpressionTreeNode Operation::Cot::differentiate(const std::vector<ExpressionTre
 }
 
 ExpressionTreeNode Operation::Asin::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Reciprocal(),
                                                  ExpressionTreeNode(new Operation::Sqrt(),
@@ -184,6 +248,8 @@ ExpressionTreeNode Operation::Asin::differentiate(const std::vector<ExpressionTr
 }
 
 ExpressionTreeNode Operation::Acos::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Negate(),
                                                  ExpressionTreeNode(new Operation::Reciprocal(),
@@ -195,6 +261,8 @@ ExpressionTreeNode Operation::Acos::differentiate(const std::vector<ExpressionTr
 }
 
 ExpressionTreeNode Operation::Atan::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Reciprocal(),
                                                  ExpressionTreeNode(new Operation::AddConstant(1.0),
@@ -213,6 +281,8 @@ ExpressionTreeNode Operation::Atan2::differentiate(const std::vector<ExpressionT
 }
 
 ExpressionTreeNode Operation::Sinh::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Cosh(),
                                                  children[0]),
@@ -220,6 +290,8 @@ ExpressionTreeNode Operation::Sinh::differentiate(const std::vector<ExpressionTr
 }
 
 ExpressionTreeNode Operation::Cosh::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Sinh(),
                                                  children[0]),
@@ -227,6 +299,8 @@ ExpressionTreeNode Operation::Cosh::differentiate(const std::vector<ExpressionTr
 }
 
 ExpressionTreeNode Operation::Tanh::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Subtract(),
                                                  ExpressionTreeNode(new Operation::Constant(1.0)),
@@ -236,6 +310,8 @@ ExpressionTreeNode Operation::Tanh::differentiate(const std::vector<ExpressionTr
 }
 
 ExpressionTreeNode Operation::Erf::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Multiply(),
                                                  ExpressionTreeNode(new Operation::Constant(2.0/sqrt(M_PI))),
@@ -246,6 +322,8 @@ ExpressionTreeNode Operation::Erf::differentiate(const std::vector<ExpressionTre
 }
 
 ExpressionTreeNode Operation::Erfc::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Multiply(),
                                                  ExpressionTreeNode(new Operation::Constant(-2.0/sqrt(M_PI))),
@@ -264,6 +342,8 @@ ExpressionTreeNode Operation::Delta::differentiate(const std::vector<ExpressionT
 }
 
 ExpressionTreeNode Operation::Square::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::MultiplyConstant(2.0),
                                                  children[0]),
@@ -271,6 +351,8 @@ ExpressionTreeNode Operation::Square::differentiate(const std::vector<Expression
 }
 
 ExpressionTreeNode Operation::Cube::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::MultiplyConstant(3.0),
                                                  ExpressionTreeNode(new Operation::Square(), children[0])),
@@ -278,6 +360,8 @@ ExpressionTreeNode Operation::Cube::differentiate(const std::vector<ExpressionTr
 }
 
 ExpressionTreeNode Operation::Reciprocal::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Negate(),
                                                  ExpressionTreeNode(new Operation::Reciprocal(),
@@ -290,11 +374,15 @@ ExpressionTreeNode Operation::AddConstant::differentiate(const std::vector<Expre
 }
 
 ExpressionTreeNode Operation::MultiplyConstant::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::MultiplyConstant(value),
                               childDerivs[0]);
 }
 
 ExpressionTreeNode Operation::PowerConstant::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::MultiplyConstant(value),
                                                  ExpressionTreeNode(new Operation::PowerConstant(value-1),
@@ -305,22 +393,18 @@ ExpressionTreeNode Operation::PowerConstant::differentiate(const std::vector<Exp
 ExpressionTreeNode Operation::Min::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
     ExpressionTreeNode step(new Operation::Step(),
                             ExpressionTreeNode(new Operation::Subtract(), children[0], children[1]));
-    return ExpressionTreeNode(new Operation::Subtract(),
-                              ExpressionTreeNode(new Operation::Multiply(), childDerivs[1], step),
-                              ExpressionTreeNode(new Operation::Multiply(), childDerivs[0],
-                                                 ExpressionTreeNode(new Operation::AddConstant(-1), step)));
+    return ExpressionTreeNode(new Operation::Select(), {step, childDerivs[1], childDerivs[0]});
 }
 
 ExpressionTreeNode Operation::Max::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
     ExpressionTreeNode step(new Operation::Step(),
                             ExpressionTreeNode(new Operation::Subtract(), children[0], children[1]));
-    return ExpressionTreeNode(new Operation::Subtract(),
-                              ExpressionTreeNode(new Operation::Multiply(), childDerivs[0], step),
-                              ExpressionTreeNode(new Operation::Multiply(), childDerivs[1],
-                                                 ExpressionTreeNode(new Operation::AddConstant(-1), step)));
+    return ExpressionTreeNode(new Operation::Select(), {step, childDerivs[0], childDerivs[1]});
 }
 
 ExpressionTreeNode Operation::Abs::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    if (isZero(childDerivs[0]))
+        return ExpressionTreeNode(new Operation::Constant(0.0));
     ExpressionTreeNode step(new Operation::Step(), children[0]);
     return ExpressionTreeNode(new Operation::Multiply(),
                               childDerivs[0],
@@ -337,9 +421,5 @@ ExpressionTreeNode Operation::Ceil::differentiate(const std::vector<ExpressionTr
 }
 
 ExpressionTreeNode Operation::Select::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
-    vector<ExpressionTreeNode> derivChildren;
-    derivChildren.push_back(children[0]);
-    derivChildren.push_back(childDerivs[1]);
-    derivChildren.push_back(childDerivs[2]);
-    return ExpressionTreeNode(new Operation::Select(), derivChildren);
+    return ExpressionTreeNode(new Operation::Select(), {children[0], childDerivs[1], childDerivs[2]});
 }
diff --git a/lib/colvars/lepton/src/ParsedExpression.cpp b/lib/colvars/lepton/src/ParsedExpression.cpp
index fd3b091d3c..f3f18fccd2 100644
--- a/lib/colvars/lepton/src/ParsedExpression.cpp
+++ b/lib/colvars/lepton/src/ParsedExpression.cpp
@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009 Stanford University and the Authors.           *
+ * Portions copyright (c) 2009-2022 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -31,6 +31,7 @@
 
 #include "lepton/ParsedExpression.h"
 #include "lepton/CompiledExpression.h"
+#include "lepton/CompiledVectorExpression.h"
 #include "lepton/ExpressionProgram.h"
 #include "lepton/Operation.h"
 #include <limits>
@@ -68,9 +69,16 @@ double ParsedExpression::evaluate(const ExpressionTreeNode& node, const map<stri
 }
 
 ParsedExpression ParsedExpression::optimize() const {
-    ExpressionTreeNode result = precalculateConstantSubexpressions(getRootNode());
+    ExpressionTreeNode result = getRootNode();
+    vector<const ExpressionTreeNode*> examples;
+    result.assignTags(examples);
+    map<int, ExpressionTreeNode> nodeCache;
+    result = precalculateConstantSubexpressions(result, nodeCache);
     while (true) {
-        ExpressionTreeNode simplified = substituteSimplerExpression(result);
+        examples.clear();
+        result.assignTags(examples);
+        nodeCache.clear();
+        ExpressionTreeNode simplified = substituteSimplerExpression(result, nodeCache);
         if (simplified == result)
             break;
         result = simplified;
@@ -80,9 +88,15 @@ ParsedExpression ParsedExpression::optimize() const {
 
 ParsedExpression ParsedExpression::optimize(const map<string, double>& variables) const {
     ExpressionTreeNode result = preevaluateVariables(getRootNode(), variables);
-    result = precalculateConstantSubexpressions(result);
+    vector<const ExpressionTreeNode*> examples;
+    result.assignTags(examples);
+    map<int, ExpressionTreeNode> nodeCache;
+    result = precalculateConstantSubexpressions(result, nodeCache);
     while (true) {
-        ExpressionTreeNode simplified = substituteSimplerExpression(result);
+        examples.clear();
+        result.assignTags(examples);
+        nodeCache.clear();
+        ExpressionTreeNode simplified = substituteSimplerExpression(result, nodeCache);
         if (simplified == result)
             break;
         result = simplified;
@@ -104,36 +118,67 @@ ExpressionTreeNode ParsedExpression::preevaluateVariables(const ExpressionTreeNo
     return ExpressionTreeNode(node.getOperation().clone(), children);
 }
 
-ExpressionTreeNode ParsedExpression::precalculateConstantSubexpressions(const ExpressionTreeNode& node) {
+ExpressionTreeNode ParsedExpression::precalculateConstantSubexpressions(const ExpressionTreeNode& node, map<int, ExpressionTreeNode>& nodeCache) {
+    auto cached = nodeCache.find(node.tag);
+    if (cached != nodeCache.end())
+        return cached->second;
     vector<ExpressionTreeNode> children(node.getChildren().size());
     for (int i = 0; i < (int) children.size(); i++)
-        children[i] = precalculateConstantSubexpressions(node.getChildren()[i]);
+        children[i] = precalculateConstantSubexpressions(node.getChildren()[i], nodeCache);
     ExpressionTreeNode result = ExpressionTreeNode(node.getOperation().clone(), children);
-    if (node.getOperation().getId() == Operation::VARIABLE || node.getOperation().getId() == Operation::CUSTOM)
+    if (node.getOperation().getId() == Operation::VARIABLE || node.getOperation().getId() == Operation::CUSTOM) {
+        nodeCache[node.tag] = result;
         return result;
+    }
     for (int i = 0; i < (int) children.size(); i++)
-        if (children[i].getOperation().getId() != Operation::CONSTANT)
+        if (children[i].getOperation().getId() != Operation::CONSTANT) {
+            nodeCache[node.tag] = result;
             return result;
-    return ExpressionTreeNode(new Operation::Constant(evaluate(result, map<string, double>())));
+        }
+    result = ExpressionTreeNode(new Operation::Constant(evaluate(result, map<string, double>())));
+    nodeCache[node.tag] = result;
+    return result;
 }
 
-ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const ExpressionTreeNode& node) {
+ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const ExpressionTreeNode& node, map<int, ExpressionTreeNode>& nodeCache) {
     vector<ExpressionTreeNode> children(node.getChildren().size());
-    for (int i = 0; i < (int) children.size(); i++)
-        children[i] = substituteSimplerExpression(node.getChildren()[i]);
+    for (int i = 0; i < (int) children.size(); i++) {
+        const ExpressionTreeNode& child = node.getChildren()[i];
+        auto cached = nodeCache.find(child.tag);
+        if (cached == nodeCache.end()) {
+            children[i] = substituteSimplerExpression(child, nodeCache);
+            nodeCache[child.tag] = children[i];
+        }
+        else
+            children[i] = cached->second;
+    }
+    
+    // Collect some info on constant expressions in children
+    bool first_const = children.size() > 0 && isConstant(children[0]); // is first child constant?
+    bool second_const = children.size() > 1 && isConstant(children[1]); ; // is second child constant?   
+    double first, second; // if yes, value of first and second child
+    if (first_const)
+        first = getConstantValue(children[0]);
+    if (second_const)
+        second = getConstantValue(children[1]);
+
     switch (node.getOperation().getId()) {
         case Operation::ADD:
         {
-            double first = getConstantValue(children[0]);
-            double second = getConstantValue(children[1]);
-            if (first == 0.0) // Add 0
-                return children[1];
-            if (second == 0.0) // Add 0
-                return children[0];
-            if (first == first) // Add a constant
-                return ExpressionTreeNode(new Operation::AddConstant(first), children[1]);
-            if (second == second) // Add a constant
-                return ExpressionTreeNode(new Operation::AddConstant(second), children[0]);
+            if (first_const) {
+                if (first == 0.0) { // Add 0
+                    return children[1];
+                } else { // Add a constant
+                    return ExpressionTreeNode(new Operation::AddConstant(first), children[1]);
+                }
+            }
+            if (second_const) {
+                if (second == 0.0) { // Add 0
+                    return children[0];
+                } else { // Add a constant
+                    return ExpressionTreeNode(new Operation::AddConstant(second), children[0]);
+                }
+            }
             if (children[1].getOperation().getId() == Operation::NEGATE) // a+(-b) = a-b
                 return ExpressionTreeNode(new Operation::Subtract(), children[0], children[1].getChildren()[0]);
             if (children[0].getOperation().getId() == Operation::NEGATE) // (-a)+b = b-a
@@ -144,34 +189,35 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio
         {
             if (children[0] == children[1])
                 return ExpressionTreeNode(new Operation::Constant(0.0)); // Subtracting anything from itself is 0
-            double first = getConstantValue(children[0]);
-            if (first == 0.0) // Subtract from 0
-                return ExpressionTreeNode(new Operation::Negate(), children[1]);
-            double second = getConstantValue(children[1]);
-            if (second == 0.0) // Subtract 0
-                return children[0];
-            if (second == second) // Subtract a constant
-                return ExpressionTreeNode(new Operation::AddConstant(-second), children[0]);
+            if (first_const) {
+                if (first == 0.0) // Subtract from 0
+                    return ExpressionTreeNode(new Operation::Negate(), children[1]);
+            }
+            if (second_const) {
+                if (second == 0.0) { // Subtract 0
+                    return children[0];
+                } else { // Subtract a constant
+                    return ExpressionTreeNode(new Operation::AddConstant(-second), children[0]);
+                }
+            }
             if (children[1].getOperation().getId() == Operation::NEGATE) // a-(-b) = a+b
                 return ExpressionTreeNode(new Operation::Add(), children[0], children[1].getChildren()[0]);
             break;
         }
         case Operation::MULTIPLY:
-        {
-            double first = getConstantValue(children[0]);
-            double second = getConstantValue(children[1]);
-            if (first == 0.0 || second == 0.0) // Multiply by 0
+        {   
+            if ((first_const && first == 0.0) || (second_const && second == 0.0)) // Multiply by 0
                 return ExpressionTreeNode(new Operation::Constant(0.0));
-            if (first == 1.0) // Multiply by 1
+            if (first_const && first == 1.0) // Multiply by 1
                 return children[1];
-            if (second == 1.0) // Multiply by 1
+            if (second_const && second == 1.0) // Multiply by 1
                 return children[0];
-            if (children[0].getOperation().getId() == Operation::CONSTANT) { // Multiply by a constant
+            if (first_const) { // Multiply by a constant
                 if (children[1].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine two multiplies into a single one
                     return ExpressionTreeNode(new Operation::MultiplyConstant(first*dynamic_cast<const Operation::MultiplyConstant*>(&children[1].getOperation())->getValue()), children[1].getChildren()[0]);
                 return ExpressionTreeNode(new Operation::MultiplyConstant(first), children[1]);
             }
-            if (children[1].getOperation().getId() == Operation::CONSTANT) { // Multiply by a constant
+            if (second_const) { // Multiply by a constant
                 if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine two multiplies into a single one
                     return ExpressionTreeNode(new Operation::MultiplyConstant(second*dynamic_cast<const Operation::MultiplyConstant*>(&children[0].getOperation())->getValue()), children[0].getChildren()[0]);
                 return ExpressionTreeNode(new Operation::MultiplyConstant(second), children[0]);
@@ -202,18 +248,16 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio
         {
             if (children[0] == children[1])
                 return ExpressionTreeNode(new Operation::Constant(1.0)); // Dividing anything from itself is 0
-            double numerator = getConstantValue(children[0]);
-            if (numerator == 0.0) // 0 divided by something
+            if (first_const && first == 0.0) // 0 divided by something
                 return ExpressionTreeNode(new Operation::Constant(0.0));
-            if (numerator == 1.0) // 1 divided by something
+            if (first_const && first == 1.0) // 1 divided by something
                 return ExpressionTreeNode(new Operation::Reciprocal(), children[1]);
-            double denominator = getConstantValue(children[1]);
-            if (denominator == 1.0) // Divide by 1
+            if (second_const && second == 1.0) // Divide by 1
                 return children[0];
-            if (children[1].getOperation().getId() == Operation::CONSTANT) {
+            if (second_const) {
                 if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine a multiply and a divide into one multiply
-                    return ExpressionTreeNode(new Operation::MultiplyConstant(dynamic_cast<const Operation::MultiplyConstant*>(&children[0].getOperation())->getValue()/denominator), children[0].getChildren()[0]);
-                return ExpressionTreeNode(new Operation::MultiplyConstant(1.0/denominator), children[0]); // Replace a divide with a multiply
+                    return ExpressionTreeNode(new Operation::MultiplyConstant(dynamic_cast<const Operation::MultiplyConstant*>(&children[0].getOperation())->getValue()/second), children[0].getChildren()[0]);
+                return ExpressionTreeNode(new Operation::MultiplyConstant(1.0/second), children[0]); // Replace a divide with a multiply
             }
             if (children[0].getOperation().getId() == Operation::NEGATE && children[1].getOperation().getId() == Operation::NEGATE) // The two negations cancel
                 return ExpressionTreeNode(new Operation::Divide(), children[0].getChildren()[0], children[1].getChildren()[0]);
@@ -229,34 +273,34 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio
         }
         case Operation::POWER:
         {
-            double base = getConstantValue(children[0]);
-            if (base == 0.0) // 0 to any power is 0
+            if (first_const && first == 0.0) // 0 to any power is 0
                 return ExpressionTreeNode(new Operation::Constant(0.0));
-            if (base == 1.0) // 1 to any power is 1
+            if (first_const && first == 1.0) // 1 to any power is 1
                 return ExpressionTreeNode(new Operation::Constant(1.0));
-            double exponent = getConstantValue(children[1]);
-            if (exponent == 0.0) // x^0 = 1
-                return ExpressionTreeNode(new Operation::Constant(1.0));
-            if (exponent == 1.0) // x^1 = x
-                return children[0];
-            if (exponent == -1.0) // x^-1 = recip(x)
-                return ExpressionTreeNode(new Operation::Reciprocal(), children[0]);
-            if (exponent == 2.0) // x^2 = square(x)
-                return ExpressionTreeNode(new Operation::Square(), children[0]);
-            if (exponent == 3.0) // x^3 = cube(x)
-                return ExpressionTreeNode(new Operation::Cube(), children[0]);
-            if (exponent == 0.5) // x^0.5 = sqrt(x)
-                return ExpressionTreeNode(new Operation::Sqrt(), children[0]);
-            if (exponent == exponent) // Constant power
-                return ExpressionTreeNode(new Operation::PowerConstant(exponent), children[0]);
+            if (second_const) { // Constant exponent
+                if (second == 0.0) // x^0 = 1
+                    return ExpressionTreeNode(new Operation::Constant(1.0));
+                if (second == 1.0) // x^1 = x
+                    return children[0];
+                if (second == -1.0) // x^-1 = recip(x)
+                    return ExpressionTreeNode(new Operation::Reciprocal(), children[0]);
+                if (second == 2.0) // x^2 = square(x)
+                    return ExpressionTreeNode(new Operation::Square(), children[0]);
+                if (second == 3.0) // x^3 = cube(x)
+                    return ExpressionTreeNode(new Operation::Cube(), children[0]);
+                if (second == 0.5) // x^0.5 = sqrt(x)
+                    return ExpressionTreeNode(new Operation::Sqrt(), children[0]);
+                // Constant power
+                return ExpressionTreeNode(new Operation::PowerConstant(second), children[0]);
+            }
             break;
         }
         case Operation::NEGATE:
         {
             if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine a multiply and a negate into a single multiply
                 return ExpressionTreeNode(new Operation::MultiplyConstant(-dynamic_cast<const Operation::MultiplyConstant*>(&children[0].getOperation())->getValue()), children[0].getChildren()[0]);
-            if (children[0].getOperation().getId() == Operation::CONSTANT) // Negate a constant
-                return ExpressionTreeNode(new Operation::Constant(-getConstantValue(children[0])));
+            if (first_const) // Negate a constant
+                return ExpressionTreeNode(new Operation::Constant(-first));
             if (children[0].getOperation().getId() == Operation::NEGATE) // The two negations cancel
                 return children[0].getChildren()[0];
             break;
@@ -265,7 +309,7 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio
         {
             if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine two multiplies into a single one
                 return ExpressionTreeNode(new Operation::MultiplyConstant(dynamic_cast<const Operation::MultiplyConstant*>(&node.getOperation())->getValue()*dynamic_cast<const Operation::MultiplyConstant*>(&children[0].getOperation())->getValue()), children[0].getChildren()[0]);
-            if (children[0].getOperation().getId() == Operation::CONSTANT) // Multiply two constants
+            if (first_const) // Multiply two constants
                 return ExpressionTreeNode(new Operation::Constant(dynamic_cast<const Operation::MultiplyConstant*>(&node.getOperation())->getValue()*getConstantValue(children[0])));
             if (children[0].getOperation().getId() == Operation::NEGATE) // Combine a multiply and a negate into a single multiply
                 return ExpressionTreeNode(new Operation::MultiplyConstant(-dynamic_cast<const Operation::MultiplyConstant*>(&node.getOperation())->getValue()), children[0].getChildren()[0]);
@@ -293,20 +337,33 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio
 }
 
 ParsedExpression ParsedExpression::differentiate(const string& variable) const {
-    return differentiate(getRootNode(), variable);
+    vector<const ExpressionTreeNode*> examples;
+    getRootNode().assignTags(examples);
+    map<int, ExpressionTreeNode> nodeCache;
+    return differentiate(getRootNode(), variable, nodeCache);
 }
 
-ExpressionTreeNode ParsedExpression::differentiate(const ExpressionTreeNode& node, const string& variable) {
+ExpressionTreeNode ParsedExpression::differentiate(const ExpressionTreeNode& node, const string& variable, map<int, ExpressionTreeNode>& nodeCache) {
+    auto cached = nodeCache.find(node.tag);
+    if (cached != nodeCache.end())
+        return cached->second;
     vector<ExpressionTreeNode> childDerivs(node.getChildren().size());
     for (int i = 0; i < (int) childDerivs.size(); i++)
-        childDerivs[i] = differentiate(node.getChildren()[i], variable);
-    return node.getOperation().differentiate(node.getChildren(),childDerivs, variable);
+        childDerivs[i] = differentiate(node.getChildren()[i], variable, nodeCache);
+    ExpressionTreeNode result = node.getOperation().differentiate(node.getChildren(), childDerivs, variable);
+    nodeCache[node.tag] = result;
+    return result;
+}
+
+bool ParsedExpression::isConstant(const ExpressionTreeNode& node) {
+    return (node.getOperation().getId() == Operation::CONSTANT);
 }
 
 double ParsedExpression::getConstantValue(const ExpressionTreeNode& node) {
-    if (node.getOperation().getId() == Operation::CONSTANT)
-        return dynamic_cast<const Operation::Constant&>(node.getOperation()).getValue();
-    return numeric_limits<double>::quiet_NaN();
+    if (node.getOperation().getId() != Operation::CONSTANT) {
+        throw Exception("getConstantValue called on a non-constant ExpressionNode");
+    }
+    return dynamic_cast<const Operation::Constant&>(node.getOperation()).getValue();
 }
 
 ExpressionProgram ParsedExpression::createProgram() const {
@@ -317,6 +374,10 @@ CompiledExpression ParsedExpression::createCompiledExpression() const {
     return CompiledExpression(*this);
 }
 
+CompiledVectorExpression ParsedExpression::createCompiledVectorExpression(int width) const {
+    return CompiledVectorExpression(*this, width);
+}
+
 ParsedExpression ParsedExpression::renameVariables(const map<string, string>& replacements) const {
     return ParsedExpression(renameNodeVariables(getRootNode(), replacements));
 }
diff --git a/lib/colvars/lepton/src/Parser.cpp b/lib/colvars/lepton/src/Parser.cpp
index e284add258..47ebac464a 100644
--- a/lib/colvars/lepton/src/Parser.cpp
+++ b/lib/colvars/lepton/src/Parser.cpp
@@ -66,7 +66,7 @@ private:
 
 string Parser::trim(const string& expression) {
     // Remove leading and trailing spaces.
-
+    
     int start, end;
     for (start = 0; start < (int) expression.size() && isspace(expression[start]); start++)
         ;

From 6c375ffade2a753e8d9937932246b536683ab8a6 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Thu, 2 Jun 2022 11:48:19 -0400
Subject: [PATCH 291/585] Update PDF Colvars manual

---
 doc/src/PDF/colvars-refman-lammps.pdf | Bin 1490159 -> 1492597 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf
index c87ccbad75a3c8a7e0ed46c69af5b0be057fb44f..59d12f925349e610767d251b9a71dffcaf0d9d24 100644
GIT binary patch
delta 205863
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From 04586e634e3753140fd4013b977c14daf7b87336 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Thu, 2 Jun 2022 11:52:39 -0400
Subject: [PATCH 292/585] Remove trailing whitespace from Lepton per suggestion
 from @akohlmey

---
 .../include/lepton/CompiledExpression.h       |  4 +-
 .../include/lepton/CompiledVectorExpression.h |  8 +--
 .../lepton/include/lepton/CustomFunction.h    |  2 +-
 .../lepton/include/lepton/ExpressionProgram.h |  2 +-
 lib/colvars/lepton/include/lepton/Operation.h |  2 +-
 .../lepton/include/lepton/ParsedExpression.h  |  2 +-
 lib/colvars/lepton/src/CompiledExpression.cpp | 66 +++++++++----------
 lib/colvars/lepton/src/ExpressionTreeNode.cpp |  6 +-
 lib/colvars/lepton/src/MSVC_erfc.h            |  4 +-
 lib/colvars/lepton/src/ParsedExpression.cpp   |  6 +-
 lib/colvars/lepton/src/Parser.cpp             |  2 +-
 11 files changed, 52 insertions(+), 52 deletions(-)

diff --git a/lib/colvars/lepton/include/lepton/CompiledExpression.h b/lib/colvars/lepton/include/lepton/CompiledExpression.h
index 84ec2eb410..82d66d5c6a 100644
--- a/lib/colvars/lepton/include/lepton/CompiledExpression.h
+++ b/lib/colvars/lepton/include/lepton/CompiledExpression.h
@@ -56,9 +56,9 @@ class ParsedExpression;
  * A CompiledExpression is a highly optimized representation of an expression for cases when you want to evaluate
  * it many times as quickly as possible.  You should treat it as an opaque object; none of the internal representation
  * is visible.
- * 
+ *
  * A CompiledExpression is created by calling createCompiledExpression() on a ParsedExpression.
- * 
+ *
  * WARNING: CompiledExpression is NOT thread safe.  You should never access a CompiledExpression from two threads at
  * the same time.
  */
diff --git a/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h b/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h
index a9dd936750..ea3586f1b0 100644
--- a/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h
+++ b/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h
@@ -59,12 +59,12 @@ class ParsedExpression;
  * vector unit (AVX on x86, NEON on ARM) to evaluate the expression for multiple sets of arguments at once.  It also differs
  * from CompiledExpression and ParsedExpression in using single precision rather than double precision to evaluate the expression.
  * You should treat it as an opaque object; none of the internal representation is visible.
- * 
+ *
  * A CompiledVectorExpression is created by calling createCompiledVectorExpression() on a ParsedExpression.  When you create
  * it, you must specify the width of the vectors on which to compute the expression.  The allowed widths depend on the type of
  * CPU it is running on.  4 is always allowed, and 8 is allowed on x86 processors with AVX.  Call getAllowedWidths() to query
  * the allowed values.
- * 
+ *
  * WARNING: CompiledVectorExpression is NOT thread safe.  You should never access a CompiledVectorExpression from two threads at
  * the same time.
  */
@@ -86,7 +86,7 @@ public:
     /**
      * Get a pointer to the memory location where the value of a particular variable is stored.  This can be used
      * to set the value of the variable before calling evaluate().
-     * 
+     *
      * @param name    the name of the variable to query
      * @return a pointer to N floating point values, where N is the vector width
      */
@@ -100,7 +100,7 @@ public:
     void setVariableLocations(std::map<std::string, float*>& variableLocations);
     /**
      * Evaluate the expression.  The values of all variables should have been set before calling this.
-     * 
+     *
      * @return a pointer to N floating point values, where N is the vector width
      */
     const float* evaluate() const;
diff --git a/lib/colvars/lepton/include/lepton/CustomFunction.h b/lib/colvars/lepton/include/lepton/CustomFunction.h
index 7b6a2b6834..fbb0ddd52a 100644
--- a/lib/colvars/lepton/include/lepton/CustomFunction.h
+++ b/lib/colvars/lepton/include/lepton/CustomFunction.h
@@ -83,7 +83,7 @@ class LEPTON_EXPORT PlaceholderFunction : public CustomFunction {
 public:
     /**
      * Create a Placeholder function.
-     * 
+     *
      * @param numArgs    the number of arguments the function expects
      */
     PlaceholderFunction(int numArgs) : numArgs(numArgs) {
diff --git a/lib/colvars/lepton/include/lepton/ExpressionProgram.h b/lib/colvars/lepton/include/lepton/ExpressionProgram.h
index e989906288..a49a9094d0 100644
--- a/lib/colvars/lepton/include/lepton/ExpressionProgram.h
+++ b/lib/colvars/lepton/include/lepton/ExpressionProgram.h
@@ -67,7 +67,7 @@ public:
     const Operation& getOperation(int index) const;
     /**
      * Change an Operation in this program.
-     * 
+     *
      * The Operation must have been allocated on the heap with the "new" operator.
      * The ExpressionProgram assumes ownership of it and will delete it when it
      * is no longer needed.
diff --git a/lib/colvars/lepton/include/lepton/Operation.h b/lib/colvars/lepton/include/lepton/Operation.h
index 4b8969cd59..1ddde0b8c0 100644
--- a/lib/colvars/lepton/include/lepton/Operation.h
+++ b/lib/colvars/lepton/include/lepton/Operation.h
@@ -1017,7 +1017,7 @@ public:
     double evaluate(double* args, const std::map<std::string, double>& variables) const {
         if (isIntPower) {
             // Integer powers can be computed much more quickly by repeated multiplication.
-            
+
             int exponent = intValue;
             double base = args[0];
             if (exponent < 0) {
diff --git a/lib/colvars/lepton/include/lepton/ParsedExpression.h b/lib/colvars/lepton/include/lepton/ParsedExpression.h
index 6c6526e525..e2a7572c4a 100644
--- a/lib/colvars/lepton/include/lepton/ParsedExpression.h
+++ b/lib/colvars/lepton/include/lepton/ParsedExpression.h
@@ -106,7 +106,7 @@ public:
     /**
      * Create a CompiledVectorExpression that allows the expression to be evaluated efficiently
      * using the CPU's vector unit.
-     * 
+     *
      * @param width    the width of the vectors to evaluate it on.  The allowed values
      *                 depend on the CPU.  4 is always allowed, and 8 is allowed on
      *                 x86 processors with AVX.  Call CompiledVectorExpression::getAllowedWidths()
diff --git a/lib/colvars/lepton/src/CompiledExpression.cpp b/lib/colvars/lepton/src/CompiledExpression.cpp
index 8a0239b04f..d8b6e112b2 100644
--- a/lib/colvars/lepton/src/CompiledExpression.cpp
+++ b/lib/colvars/lepton/src/CompiledExpression.cpp
@@ -84,17 +84,17 @@ CompiledExpression& CompiledExpression::operator=(const CompiledExpression& expr
 void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vector<pair<ExpressionTreeNode, int> >& temps) {
     if (findTempIndex(node, temps) != -1)
         return; // We have already processed a node identical to this one.
-    
+
     // Process the child nodes.
-    
+
     vector<int> args;
     for (int i = 0; i < node.getChildren().size(); i++) {
         compileExpression(node.getChildren()[i], temps);
         args.push_back(findTempIndex(node.getChildren()[i], temps));
     }
-    
+
     // Process this node.
-    
+
     if (node.getOperation().getId() == Operation::VARIABLE) {
         variableIndices[node.getOperation().getName()] = (int) workspace.size();
         variableNames.insert(node.getOperation().getName());
@@ -108,7 +108,7 @@ void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vecto
             arguments[stepIndex].push_back(0); // The value won't actually be used.  We just need something there.
         else {
             // If the arguments are sequential, we can just pass a pointer to the first one.
-            
+
             bool sequential = true;
             for (int i = 1; i < args.size(); i++)
                 if (args[i] != args[i-1]+1)
@@ -148,12 +148,12 @@ void CompiledExpression::setVariableLocations(map<string, double*>& variableLoca
     variablePointers = variableLocations;
 #ifdef LEPTON_USE_JIT
     // Rebuild the JIT code.
-    
+
     if (workspace.size() > 0)
         generateJitCode();
 #endif
     // Make a list of all variables we will need to copy before evaluating the expression.
-    
+
     variablesToCopy.clear();
     for (map<string, int>::const_iterator iter = variableIndices.begin(); iter != variableIndices.end(); ++iter) {
         map<string, double*>::iterator pointer = variablePointers.find(iter->first);
@@ -169,7 +169,7 @@ double CompiledExpression::evaluate() const {
         *variablesToCopy[i].first = *variablesToCopy[i].second;
 
     // Loop over the operations and evaluate each one.
-    
+
     for (int step = 0; step < operation.size(); step++) {
         const vector<int>& args = arguments[step];
         if (args.size() == 1)
@@ -245,9 +245,9 @@ void CompiledExpression::generateJitCode() {
     vector<vector<int> > groups, groupPowers;
     vector<int> stepGroup;
     findPowerGroups(groups, groupPowers, stepGroup);
-    
+
     // Load the arguments into variables.
-    
+
     for (set<string>::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) {
         map<string, int>::iterator index = variableIndices.find(*iter);
         arm::Gp variablePointer = c.newIntPtr();
@@ -256,11 +256,11 @@ void CompiledExpression::generateJitCode() {
     }
 
     // Make a list of all constants that will be needed for evaluation.
-    
+
     vector<int> operationConstantIndex(operation.size(), -1);
     for (int step = 0; step < (int) operation.size(); step++) {
         // Find the constant value (if any) used by this operation.
-        
+
         Operation& op = *operation[step];
         double value;
         if (op.getId() == Operation::CONSTANT)
@@ -283,9 +283,9 @@ void CompiledExpression::generateJitCode() {
         }
         else
             continue;
-        
+
         // See if we already have a variable for this constant.
-        
+
         for (int i = 0; i < (int) constants.size(); i++)
             if (value == constants[i]) {
                 operationConstantIndex[step] = i;
@@ -296,9 +296,9 @@ void CompiledExpression::generateJitCode() {
             constants.push_back(value);
         }
     }
-    
+
     // Load constants into variables.
-    
+
     vector<arm::Vec> constantVar(constants.size());
     if (constants.size() > 0) {
         arm::Gp constantsPointer = c.newIntPtr();
@@ -360,13 +360,13 @@ void CompiledExpression::generateJitCode() {
         vector<int> args = arguments[step];
         if (args.size() == 1) {
             // One or more sequential arguments.  Fill out the list.
-            
+
             for (int i = 1; i < op.getNumArguments(); i++)
                 args.push_back(args[0]+i);
         }
-        
+
         // Generate instructions to execute this operation.
-        
+
         switch (op.getId()) {
             case Operation::CONSTANT:
                 c.fmov(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
@@ -476,7 +476,7 @@ void CompiledExpression::generateJitCode() {
                 break;
             default:
                 // Just invoke evaluateOperation().
-                
+
                 for (int i = 0; i < (int) args.size(); i++)
                     c.str(workspaceVar[args[i]], arm::ptr(argsPointer, 8*i));
                 arm::Gp fn = c.newIntPtr();
@@ -532,7 +532,7 @@ void CompiledExpression::generateJitCode() {
     findPowerGroups(groups, groupPowers, stepGroup);
 
     // Load the arguments into variables.
-    
+
     x86::Gp variablePointer = c.newIntPtr();
     for (set<string>::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) {
         map<string, int>::iterator index = variableIndices.find(*iter);
@@ -541,11 +541,11 @@ void CompiledExpression::generateJitCode() {
     }
 
     // Make a list of all constants that will be needed for evaluation.
-    
+
     vector<int> operationConstantIndex(operation.size(), -1);
     for (int step = 0; step < (int) operation.size(); step++) {
         // Find the constant value (if any) used by this operation.
-        
+
         Operation& op = *operation[step];
         double value;
         if (op.getId() == Operation::CONSTANT)
@@ -572,9 +572,9 @@ void CompiledExpression::generateJitCode() {
         }
         else
             continue;
-        
+
         // See if we already have a variable for this constant.
-        
+
         for (int i = 0; i < (int) constants.size(); i++)
             if (value == constants[i]) {
                 operationConstantIndex[step] = i;
@@ -585,9 +585,9 @@ void CompiledExpression::generateJitCode() {
             constants.push_back(value);
         }
     }
-    
+
     // Load constants into variables.
-    
+
     vector<x86::Xmm> constantVar(constants.size());
     if (constants.size() > 0) {
         x86::Gp constantsPointer = c.newIntPtr();
@@ -597,9 +597,9 @@ void CompiledExpression::generateJitCode() {
             c.vmovsd(constantVar[i], x86::ptr(constantsPointer, 8*i, 0));
         }
     }
-    
+
     // Evaluate the operations.
-    
+
     vector<bool> hasComputedPower(operation.size(), false);
     for (int step = 0; step < (int) operation.size(); step++) {
         if (hasComputedPower[step])
@@ -649,13 +649,13 @@ void CompiledExpression::generateJitCode() {
         vector<int> args = arguments[step];
         if (args.size() == 1) {
             // One or more sequential arguments.  Fill out the list.
-            
+
             for (int i = 1; i < op.getNumArguments(); i++)
                 args.push_back(args[0]+i);
         }
-        
+
         // Generate instructions to execute this operation.
-        
+
         switch (op.getId()) {
             case Operation::CONSTANT:
                 c.vmovsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]], constantVar[operationConstantIndex[step]]);
@@ -772,7 +772,7 @@ void CompiledExpression::generateJitCode() {
             }
             default:
                 // Just invoke evaluateOperation().
-                
+
                 for (int i = 0; i < (int) args.size(); i++)
                     c.vmovsd(x86::ptr(argsPointer, 8*i, 0), workspaceVar[args[i]]);
                 x86::Gp fn = c.newIntPtr();
diff --git a/lib/colvars/lepton/src/ExpressionTreeNode.cpp b/lib/colvars/lepton/src/ExpressionTreeNode.cpp
index 78432c1bfc..b7a376528d 100644
--- a/lib/colvars/lepton/src/ExpressionTreeNode.cpp
+++ b/lib/colvars/lepton/src/ExpressionTreeNode.cpp
@@ -132,7 +132,7 @@ void ExpressionTreeNode::assignTags(vector<const ExpressionTreeNode*>& examples)
         child.assignTags(examples);
     if (numTags == examples.size()) {
         // All the children matched existing tags, so possibly this node does too.
-        
+
         for (int i = 0; i < examples.size(); i++) {
             const ExpressionTreeNode& example = *examples[i];
             bool matches = (getChildren().size() == example.getChildren().size() && getOperation() == example.getOperation());
@@ -145,9 +145,9 @@ void ExpressionTreeNode::assignTags(vector<const ExpressionTreeNode*>& examples)
             }
         }
     }
-    
+
     // This node does not match any previous node, so assign a new tag.
-    
+
     tag = examples.size();
     examples.push_back(this);
 }
diff --git a/lib/colvars/lepton/src/MSVC_erfc.h b/lib/colvars/lepton/src/MSVC_erfc.h
index 2c6b619e89..b1cd87a289 100644
--- a/lib/colvars/lepton/src/MSVC_erfc.h
+++ b/lib/colvars/lepton/src/MSVC_erfc.h
@@ -3,7 +3,7 @@
 
 /*
  * Up to version 11 (VC++ 2012), Microsoft does not support the
- * standard C99 erf() and erfc() functions so we have to fake them here. 
+ * standard C99 erf() and erfc() functions so we have to fake them here.
  * These were added in version 12 (VC++ 2013), which sets _MSC_VER=1800
  * (VC11 has _MSC_VER=1700).
  */
@@ -15,7 +15,7 @@
 #endif
 
 #if defined(_MSC_VER)
-#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 
+#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12
 /***************************
 *   erf.cpp
 *   author:  Steve Strand
diff --git a/lib/colvars/lepton/src/ParsedExpression.cpp b/lib/colvars/lepton/src/ParsedExpression.cpp
index f3f18fccd2..ea2cf707d6 100644
--- a/lib/colvars/lepton/src/ParsedExpression.cpp
+++ b/lib/colvars/lepton/src/ParsedExpression.cpp
@@ -152,10 +152,10 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio
         else
             children[i] = cached->second;
     }
-    
+
     // Collect some info on constant expressions in children
     bool first_const = children.size() > 0 && isConstant(children[0]); // is first child constant?
-    bool second_const = children.size() > 1 && isConstant(children[1]); ; // is second child constant?   
+    bool second_const = children.size() > 1 && isConstant(children[1]); ; // is second child constant?
     double first, second; // if yes, value of first and second child
     if (first_const)
         first = getConstantValue(children[0]);
@@ -205,7 +205,7 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio
             break;
         }
         case Operation::MULTIPLY:
-        {   
+        {
             if ((first_const && first == 0.0) || (second_const && second == 0.0)) // Multiply by 0
                 return ExpressionTreeNode(new Operation::Constant(0.0));
             if (first_const && first == 1.0) // Multiply by 1
diff --git a/lib/colvars/lepton/src/Parser.cpp b/lib/colvars/lepton/src/Parser.cpp
index 47ebac464a..e284add258 100644
--- a/lib/colvars/lepton/src/Parser.cpp
+++ b/lib/colvars/lepton/src/Parser.cpp
@@ -66,7 +66,7 @@ private:
 
 string Parser::trim(const string& expression) {
     // Remove leading and trailing spaces.
-    
+
     int start, end;
     for (start = 0; start < (int) expression.size() && isspace(expression[start]); start++)
         ;

From 7a02043f18d58fcc7842798b0e1cfca06ed5e934 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 2 Jun 2022 12:11:10 -0400
Subject: [PATCH 293/585] update docs to list examples and include links to the
 tutorials

---
 doc/src/pair_sw_angle_table.rst  | 224 +++++++++++++++--------------
 doc/src/pair_threebody_table.rst | 237 +++++++++++++++++--------------
 2 files changed, 238 insertions(+), 223 deletions(-)

diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst
index cc2bbba08f..6431917d67 100644
--- a/doc/src/pair_sw_angle_table.rst
+++ b/doc/src/pair_sw_angle_table.rst
@@ -20,7 +20,12 @@ Examples
 
    pair_style sw/angle/table
    pair_coeff * * spce.sw type
-   pair_coeff * * GaN.sw Ga N Ga
+
+Used in example input script:
+
+  .. parsed-literal::
+
+     examples/PACKAGES/manybody_table/in.spce_sw
 
 
 Description
@@ -47,27 +52,29 @@ system of atoms as
 
 where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a
 three-body term.  The summations in the formula are over all neighbors J
-and K of atom I within a cutoff distance :math:`a \sigma`.
-In contrast to the original *sw* style, *sw/angle/table* allows for a flexible
-three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which is read in
-as a tabulated interaction. It can be parameterized with the csg_fmatch app of VOTCA
-as available at: https://gitlab.mpcdf.mpg.de/votca/votca.
+and K of atom I within a cutoff distance :math:`a \sigma`.  In contrast
+to the original *sw* style, *sw/angle/table* allows for a flexible
+three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which
+is read in as a tabulated interaction. It can be parameterized with the
+csg_fmatch app of VOTCA as available at:
+https://gitlab.mpcdf.mpg.de/votca/votca.
 
 Only a single pair_coeff command is used with the *sw/angle/table* style
-which specifies a modified Stillinger-Weber potential file with parameters for all
-needed elements.  These are mapped to LAMMPS atom types by specifying
-N_el additional arguments after the ".sw" filename in the pair_coeff command,
-where N_el is the number of LAMMPS atom types:
+which specifies a modified Stillinger-Weber potential file with
+parameters for all needed elements.  These are mapped to LAMMPS atom
+types by specifying N_el additional arguments after the ".sw" filename
+in the pair_coeff command, where N_el is the number of LAMMPS atom
+types:
 
 * ".sw" filename
 * N_el element names = mapping of SW elements to atom types
 
-See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
-to specify the path for the potential file.
+See the :doc:`pair_coeff <pair_coeff>` page for alternate ways to
+specify the path for the potential file.
 
-As an example, imagine a file SiC.sw has Stillinger-Weber values for
-Si and C.  If your LAMMPS simulation has 4 atoms types and you want
-the first 3 to be Si, and the fourth to be C, you would use the following
+As an example, imagine a file SiC.sw has Stillinger-Weber values for Si
+and C.  If your LAMMPS simulation has 4 atoms types and you want the
+first 3 to be Si, and the fourth to be C, you would use the following
 pair_coeff command:
 
 .. code-block:: LAMMPS
@@ -76,20 +83,20 @@ pair_coeff command:
 
 The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
-element in the SW file.  The final C argument maps LAMMPS atom type 4
-to the C element in the SW file.  If a mapping value is specified as
-NULL, the mapping is not performed.  This can be used when a *sw/angle/table*
+element in the SW file.  The final C argument maps LAMMPS atom type 4 to
+the C element in the SW file.  If a mapping value is specified as NULL,
+the mapping is not performed.  This can be used when a *sw/angle/table*
 potential is used as part of the *hybrid* pair style.  The NULL values
-are placeholders for atom types that will be used with other
-potentials.
+are placeholders for atom types that will be used with other potentials.
 
-The (modified) Stillinger-Weber files have a ".sw" suffix. Lines that are not blank or
-comments (starting with #) define parameters for a triplet of
-elements. The parameters in a single entry correspond to the two-body
-and three-body coefficients in the formula above. Here, also the suffix
-".sw" is used though the original Stillinger-Weber file format is supplemented
-with four additional lines per parameter block to specify the tabulated
-three-body interaction. A single entry then contains:
+The (modified) Stillinger-Weber files have a ".sw" suffix. Lines that
+are not blank or comments (starting with #) define parameters for a
+triplet of elements. The parameters in a single entry correspond to the
+two-body and three-body coefficients in the formula above. Here, also
+the suffix ".sw" is used though the original Stillinger-Weber file
+format is supplemented with four additional lines per parameter block to
+specify the tabulated three-body interaction. A single entry then
+contains:
 
 * element 1 (the center atom in a 3-body interaction)
 * element 2
@@ -111,11 +118,12 @@ three-body interaction. A single entry then contains:
 * N
 
 The A, B, p, and q parameters are used only for two-body interactions.
-The :math:`\lambda` and :math:`\cos\theta_0` parameters, only used
-for three-body interactions in the original Stillinger-Weber style, are read
-in but ignored in this modified pair style. The :math:`\epsilon` parameter is only used
-for two-body interactions in this modified pair style and not for the three-body
-terms. The :math:`\sigma` and *a* parameters are used for both two-body and three-body
+The :math:`\lambda` and :math:`\cos\theta_0` parameters, only used for
+three-body interactions in the original Stillinger-Weber style, are read
+in but ignored in this modified pair style. The :math:`\epsilon`
+parameter is only used for two-body interactions in this modified pair
+style and not for the three-body terms. The :math:`\sigma` and *a*
+parameters are used for both two-body and three-body
 interactions. :math:`\gamma` is used only in the three-body
 interactions, but is defined for pairs of atoms. The non-annotated
 parameters are unitless.
@@ -132,25 +140,25 @@ provides a *tol* value for each of the three-body entries so that they
 can be separately controlled. If tol = 0.0, then the standard
 Stillinger-Weber cutoff is used.
 
-The additional parameters *filename*, *keyword*, *style*, and *N* refer to
-the tabulated angular potential :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`.
-The tabulated angular potential has to be of the format as used in the
-:doc:`angle_style table <angle_table>` command:
+The additional parameters *filename*, *keyword*, *style*, and *N* refer
+to the tabulated angular potential
+:math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`.  The tabulated angular
+potential has to be of the format as used in the :doc:`angle_style table
+<angle_table>` command:
 
-An interpolation tables of length *N* is created. The
-interpolation is done in one of 2 *styles*: *linear* or *spline*.
-For the *linear* style, the angle is used to find 2 surrounding table
-values from which an energy or its derivative is computed by linear
-interpolation. For the *spline* style, a cubic spline coefficients are computed and
-stored at each of the *N* values in the table.  The angle is used to
-find the appropriate set of coefficients which are used to evaluate a
-cubic polynomial which computes the energy or derivative.
+An interpolation tables of length *N* is created. The interpolation is
+done in one of 2 *styles*: *linear* or *spline*.  For the *linear*
+style, the angle is used to find 2 surrounding table values from which
+an energy or its derivative is computed by linear interpolation. For the
+*spline* style, a cubic spline coefficients are computed and stored at
+each of the *N* values in the table.  The angle is used to find the
+appropriate set of coefficients which are used to evaluate a cubic
+polynomial which computes the energy or derivative.
 
 The *filename* specifies the file containing the tabulated energy and
 derivative values of :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`.
-The *keyword* then specifies a section of the file.  The
-format of this file is as follows (without the
-parenthesized comments):
+The *keyword* then specifies a section of the file.  The format of this
+file is as follows (without the parenthesized comments):
 
 .. parsed-literal::
 
@@ -166,31 +174,30 @@ parenthesized comments):
 
 A section begins with a non-blank line whose first character is not a
 "#"; blank lines or lines starting with "#" can be used as comments
-between sections.  The first line begins with a keyword which
-identifies the section. The next line lists (in any
-order) one or more parameters for the table.  Each parameter is a
-keyword followed by one or more numeric values.
+between sections.  The first line begins with a keyword which identifies
+the section. The next line lists (in any order) one or more parameters
+for the table.  Each parameter is a keyword followed by one or more
+numeric values.
 
 The parameter "N" is required and its value is the number of table
 entries that follow.  Note that this may be different than the *N*
-specified in the Stillinger-Weber potential file. Let
-Nsw = *N* in the ".sw" file, and Nfile = "N" in the
-tabulated angular file.  What LAMMPS does is a preliminary interpolation by
-creating splines using the Nfile tabulated values as nodal points.  It
-uses these to interpolate as needed to generate energy and derivative
-values at Ntable different points.  The resulting tables of length
-Nsw are then used as described above, when computing energy and
-force for individual angles and their atoms.  This means that if you
-want the interpolation tables of length Nsw to match exactly what
-is in the tabulated file (with effectively no preliminary
-interpolation), you should set Nsw = Nfile.
+specified in the Stillinger-Weber potential file. Let Nsw = *N* in the
+".sw" file, and Nfile = "N" in the tabulated angular file.  What LAMMPS
+does is a preliminary interpolation by creating splines using the Nfile
+tabulated values as nodal points.  It uses these to interpolate as
+needed to generate energy and derivative values at Ntable different
+points.  The resulting tables of length Nsw are then used as described
+above, when computing energy and force for individual angles and their
+atoms.  This means that if you want the interpolation tables of length
+Nsw to match exactly what is in the tabulated file (with effectively no
+preliminary interpolation), you should set Nsw = Nfile.
 
 The "FP" parameter is optional.  If used, it is followed by two values
 fplo and fphi, which are the second derivatives at the innermost and
 outermost angle settings.  These values are needed by the spline
-construction routines.  If not specified by the "FP" parameter, they
-are estimated (less accurately) by the first two and last two
-derivative values in the table.
+construction routines.  If not specified by the "FP" parameter, they are
+estimated (less accurately) by the first two and last two derivative
+values in the table.
 
 The "EQ" parameter is also optional.  If used, it is followed by a the
 equilibrium angle value, which is used, for example, by the :doc:`fix
@@ -209,14 +216,15 @@ increase from one line to the next.  The angle values must also begin
 with 0.0 and end with 180.0, i.e. span the full range of possible
 angles.
 
-Note that one angular potential file can contain many sections, each with a tabulated
-potential.  LAMMPS reads the file section by section until it finds
-one that matches the specified *keyword* of appropriate section of the ".sw" file.
+Note that one angular potential file can contain many sections, each
+with a tabulated potential.  LAMMPS reads the file section by section
+until it finds one that matches the specified *keyword* of appropriate
+section of the ".sw" file.
 
 The Stillinger-Weber potential file must contain entries for all the
-elements listed in the pair_coeff command.  It can also contain
-entries for additional elements not being used in a particular
-simulation; LAMMPS ignores those entries.
+elements listed in the pair_coeff command.  It can also contain entries
+for additional elements not being used in a particular simulation;
+LAMMPS ignores those entries.
 
 For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
@@ -225,40 +233,31 @@ specify SW parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
 entries would be required, etc.
 
-As annotated above, the first element in the entry is the center atom
-in a three-body interaction.  Thus an entry for SiCC means a Si atom
-with 2 C atoms as neighbors.  The parameter values used for the
-two-body interaction come from the entry where the second and third
-elements are the same.  Thus the two-body parameters for Si
-interacting with C, comes from the SiCC entry.  The three-body
-angular potential :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`
-can in principle be specific to the three elements of the
-configuration. However, the user must ensure that it makes physically sense.
-Note also that the function :math:`\phi_3` contains two exponential
-screening factors with parameter values from the ij pair and ik
-pairs. So :math:`\phi_3` for a C atom bonded to a Si atom and a second C atom
-will depend on the three-body parameters for the CSiC entry, and also
-on the two-body parameters for the CCC and CSiSi entries. Since the
-order of the two neighbors is arbitrary, the three-body parameters
-and the tabulated angular potential for
-entries CSiC and CCSi should be the same.  Similarly, the two-body
+As annotated above, the first element in the entry is the center atom in
+a three-body interaction.  Thus an entry for SiCC means a Si atom with 2
+C atoms as neighbors.  The parameter values used for the two-body
+interaction come from the entry where the second and third elements are
+the same.  Thus the two-body parameters for Si interacting with C, comes
+from the SiCC entry.  The three-body angular potential
+:math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` can in principle be
+specific to the three elements of the configuration. However, the user
+must ensure that it makes physically sense.  Note also that the function
+:math:`\phi_3` contains two exponential screening factors with parameter
+values from the ij pair and ik pairs. So :math:`\phi_3` for a C atom
+bonded to a Si atom and a second C atom will depend on the three-body
+parameters for the CSiC entry, and also on the two-body parameters for
+the CCC and CSiSi entries. Since the order of the two neighbors is
+arbitrary, the three-body parameters and the tabulated angular potential
+for entries CSiC and CCSi should be the same.  Similarly, the two-body
 parameters for entries SiCC and CSiSi should also be the same.  The
 parameters used only for two-body interactions (A, B, p, and q) in
-entries whose second and third element are different (e.g. SiCSi) are not
-used for anything and can be set to 0.0 if desired.
-This is also true for the parameters in :math:`\phi_3` that are
-taken from the ij and ik pairs (:math:`\sigma`, *a*, :math:`\gamma`)
+entries whose second and third element are different (e.g. SiCSi) are
+not used for anything and can be set to 0.0 if desired.  This is also
+true for the parameters in :math:`\phi_3` that are taken from the ij and
+ik pairs (:math:`\sigma`, *a*, :math:`\gamma`)
 
-----------
-
-.. include:: accel_styles.rst
-
-.. note::
-
-  When using the INTEL package with this style, there is an additional
-  5 to 10 percent performance improvement when the Stillinger-Weber
-  parameters p and q are set to 4 and 0 respectively.  These
-  parameters are common for modeling silicon and water.
+Additional input files and reference data can be found at:
+https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-tutorials/spce/3body_sw
 
 ----------
 
@@ -266,16 +265,17 @@ Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
 For atom type pairs I,J and I != J, where types I and J correspond to
-two different element types, mixing is performed by LAMMPS as
-described above from values in the potential file, but not for the
-tabulated angular potential file.
+two different element types, mixing is performed by LAMMPS as described
+above from values in the potential file, but not for the tabulated
+angular potential file.
 
 This pair style does not support the :doc:`pair_modify <pair_modify>`
 shift, table, and tail options.
 
-This pair style does not write its information to :doc:`binary restart files <restart>`, since it is stored in potential files.
-Thus, you need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
+This pair style does not write its information to :doc:`binary restart
+files <restart>`, since it is stored in potential files.  Thus, you need
+to re-specify the pair_style and pair_coeff commands in an input script
+that reads a restart file.
 
 This pair style can only be used via the *pair* keyword of the
 :doc:`run_style respa <run_style>` command.  It does not support the
@@ -286,15 +286,13 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This is a user pair style. For more information, see :ref:`Scherer1
-<Scherer1>`. It is only enabled if LAMMPS was explicitly built with it.
+This pair style is part of the MANYBODY package.  It is only enabled if
+LAMMPS was built with that package. See the :doc:`Build package
+<Build_package>` page for more info.
 
 This pair style requires the :doc:`newton <newton>` setting to be "on"
 for pair interactions.
 
-For an example of an extended Stillinger-Weber potential file, have a look at the tutorial
-in the tutorial folder.
-
 Related commands
 """"""""""""""""
 
diff --git a/doc/src/pair_threebody_table.rst b/doc/src/pair_threebody_table.rst
index 5e2503fc3f..68661270c9 100644
--- a/doc/src/pair_threebody_table.rst
+++ b/doc/src/pair_threebody_table.rst
@@ -19,18 +19,28 @@ Examples
 .. code-block:: LAMMPS
 
    pair_style threebody/table
-   pair_coeff * * spce.3b type
-   pair_coeff * * GaN.3b Ga N Ga
+   pair_coeff * * spce2.3b type1 type2
 
+   pair_style hybrid/overlay table linear 1200 threebody/table
+   pair_coeff      1 1 table table_CG_CG.txt VOTCA
+   pair_coeff      * * threebody/table spce.3b type
+
+Used in example input scripts:
+
+  .. parsed-literal::
+
+     examples/PACKAGES/manybody_table/in.spce
+     examples/PACKAGES/manybody_table/in.spce2
 
 Description
 """""""""""
 
-The *threebody/table* style is a pair style for generic tabulated three-body
-interactions.  It has been developed for (coarse-grained) simulations
-(of water) with Kernel-based machine learning (ML) potentials
-(:ref:`Scherer2 <Scherer2>`).  As for many other MANYBODY package pair styles
-the energy of a system is computed as a sum over three-body terms:
+The *threebody/table* style is a pair style for generic tabulated
+three-body interactions.  It has been developed for (coarse-grained)
+simulations (of water) with Kernel-based machine learning (ML)
+potentials (:ref:`Scherer2 <Scherer2>`).  As for many other MANYBODY
+package pair styles the energy of a system is computed as a sum over
+three-body terms:
 
 .. math::
 
@@ -40,24 +50,25 @@ The summations in the formula are over all neighbors J and K of atom I
 within a cutoff distance :math:`cut`.  In contrast to the
 Stillinger-Weber potential, all forces are not calculated analytically,
 but read in from a three-body force/energy table which can be generated
-with the csg_ml app of VOTCA as available at: https://gitlab.mpcdf.mpg.de/votca/votca.
+with the csg_ml app of VOTCA as available at:
+https://gitlab.mpcdf.mpg.de/votca/votca.
 
-Only a single pair_coeff command is used with the *threebody/table* style
-which specifies a threebody potential (".3b") file with parameters for all
-needed elements. These are then mapped to LAMMPS atom types by specifying
-N_el additional arguments after the ".3b" filename in the pair_coeff command,
-where N_el is the number of LAMMPS atom types:
+Only a single pair_coeff command is used with the *threebody/table*
+style which specifies a threebody potential (".3b") file with parameters
+for all needed elements. These are then mapped to LAMMPS atom types by
+specifying N_el additional arguments after the ".3b" filename in the
+pair_coeff command, where N_el is the number of LAMMPS atom types:
 
 * ".3b" filename
 * N_el element names = mapping of threebody elements to atom types
 
-See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
-to specify the path for the potential file.
+See the :doc:`pair_coeff <pair_coeff>` page for alternate ways to
+specify the path for the potential file.
 
-As an example, imagine a file SiC.3b has three-body values for
-Si and C.  If your LAMMPS simulation has 4 atoms types and you want
-the first 3 to be Si, and the fourth to be C, you would use the following
-pair_coeff command:
+As an example, imagine a file SiC.3b has three-body values for Si and C.
+If your LAMMPS simulation has 4 atoms types and you want the first 3 to
+be Si, and the fourth to be C, you would use the following pair_coeff
+command:
 
 .. code-block:: LAMMPS
 
@@ -66,17 +77,17 @@ pair_coeff command:
 The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the ".3b" file.  The final C argument maps LAMMPS atom type 4
-to the C element in the threebody file. If a mapping value is specified as
-NULL, the mapping is not performed. This can be used when a *threebody/table*
-potential is used as part of the *hybrid* pair style.  The NULL values
-are placeholders for atom types that will be used with other
-potentials.
+to the C element in the threebody file. If a mapping value is specified
+as NULL, the mapping is not performed. This can be used when a
+*threebody/table* potential is used as part of the *hybrid* pair style.
+The NULL values are placeholders for atom types that will be used with
+other potentials.
 
 The three-body files have a ".3b" suffix. Lines that are not blank or
 comments (starting with #) define parameters for a triplet of
-elements. The parameters in a single entry specify to the
-(three-body) cutoff distance and the tabulated
-three-body interaction. A single entry then contains:
+elements. The parameters in a single entry specify to the (three-body)
+cutoff distance and the tabulated three-body interaction. A single entry
+then contains:
 
 * element 1 (the center atom in a 3-body interaction)
 * element 2
@@ -87,33 +98,33 @@ three-body interaction. A single entry then contains:
 * style
 * N
 
-The parameter :math:`cut` is the (three-body) cutoff distance.
-When set to 0, no interaction is calculated for this element triplet.
-The parameters *filename*, *keyword*, *style*, and *N* refer to
-the tabulated three-body potential.
+The parameter :math:`cut` is the (three-body) cutoff distance.  When set
+to 0, no interaction is calculated for this element triplet.  The
+parameters *filename*, *keyword*, *style*, and *N* refer to the
+tabulated three-body potential.
 
 The tabulation is done on a three-dimensional grid of the two distances
-:math:`r_{ij}` and :math:`r_{ik}` as well as the angle :math:`\theta_{ijk}`
-which is constructed in the following way. There are two different cases.
-If element 2 and element 3 are of the same type (e.g. SiCC), the distance
-:math:`r_{ij}` is varied in "N" steps from rmin to rmax and the distance
-:math:`r_{ik}` is varied from :math:`r_{ij}` to rmax. This can be done,
-due to the symmetry of the triplet. If element 2 and element 3 are not
-of the same type (e.g. SiCSi), there is no additional symmetry and the
-distance :math:`r_{ik}` is also varied from rmin to rmax in "N" steps.
-The angle :math:`\theta_{ijk}` is always varied in "2N" steps from
-(0.0 + 180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number
-of table entries is "M = N * N * (N+1)" for the symmetric (element 2 and element 3
-are of the same type) and "M = 2 * N * N * N" for the general case
-(element 2 and element 3 are not of the same type).
+:math:`r_{ij}` and :math:`r_{ik}` as well as the angle
+:math:`\theta_{ijk}` which is constructed in the following way. There
+are two different cases.  If element 2 and element 3 are of the same
+type (e.g. SiCC), the distance :math:`r_{ij}` is varied in "N" steps
+from rmin to rmax and the distance :math:`r_{ik}` is varied from
+:math:`r_{ij}` to rmax. This can be done, due to the symmetry of the
+triplet. If element 2 and element 3 are not of the same type
+(e.g. SiCSi), there is no additional symmetry and the distance
+:math:`r_{ik}` is also varied from rmin to rmax in "N" steps.  The angle
+:math:`\theta_{ijk}` is always varied in "2N" steps from (0.0 +
+180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number of
+table entries is "M = N * N * (N+1)" for the symmetric (element 2 and
+element 3 are of the same type) and "M = 2 * N * N * N" for the general
+case (element 2 and element 3 are not of the same type).
 
-The forces on all three particles I, J, and K of a triplet
-of this type of three-body interaction potential
-(:math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`) lie within
-the plane defined by the three inter-particle distance vectors
-:math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and :math:`{\mathbf r}_{jk}`.
-This property is used to project the forces onto the inter-particle
-distance vectors as follows
+The forces on all three particles I, J, and K of a triplet of this type
+of three-body interaction potential (:math:`\phi_3 (r_{ij}, r_{ik},
+\theta_{ijk})`) lie within the plane defined by the three inter-particle
+distance vectors :math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and
+:math:`{\mathbf r}_{jk}`.  This property is used to project the forces
+onto the inter-particle distance vectors as follows
 
 .. math::
 
@@ -133,18 +144,18 @@ distance vectors as follows
       {\mathbf r}_{jk} \\
    \end{pmatrix}
 
-and then tabulate the 6 force constants :math:`f_{i1}`, :math:`f_{i2}`, :math:`f_{j1}`,
-:math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, as well as the energy of a triplet e.
-Due to symmetry reasons, the following relations hold: :math:`f_{i1}=-f_{j1}`,
-:math:`f_{i2}=-f_{k1}`, and :math:`f_{j2}=-f_{k2}`. As in this pair style the
-forces are read in directly, a correct MD simulation is also performed in the case that
-the triplet energies are set to e=0.
+and then tabulate the 6 force constants :math:`f_{i1}`, :math:`f_{i2}`,
+:math:`f_{j1}`, :math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, as
+well as the energy of a triplet e.  Due to symmetry reasons, the
+following relations hold: :math:`f_{i1}=-f_{j1}`,
+:math:`f_{i2}=-f_{k1}`, and :math:`f_{j2}=-f_{k2}`. As in this pair
+style the forces are read in directly, a correct MD simulation is also
+performed in the case that the triplet energies are set to e=0.
 
 The *filename* specifies the file containing the tabulated energy and
-derivative values of :math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`.
-The *keyword* then specifies a section of the file. The
-format of this file is as follows (without the
-parenthesized comments):
+derivative values of :math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`.  The
+*keyword* then specifies a section of the file. The format of this file
+is as follows (without the parenthesized comments):
 
 .. parsed-literal::
 
@@ -160,45 +171,51 @@ parenthesized comments):
 
 A section begins with a non-blank line whose first character is not a
 "#"; blank lines or lines starting with "#" can be used as comments
-between sections.  The first line begins with a keyword which
-identifies the section. The next line lists (in any
-order) one or more parameters for the table.  Each parameter is a
-keyword followed by one or more numeric values.
+between sections.  The first line begins with a keyword which identifies
+the section. The next line lists (in any order) one or more parameters
+for the table.  Each parameter is a keyword followed by one or more
+numeric values.
 
-The parameter "N" is required. It should be the same than the parameter "N" of the ".3b" file,
-otherwise its value is overwritten. "N" determines the number of table
-entries "M" that follow: "M = N * N * (N+1)" (symmetric triplet, e.g. SiCC) or
-"M = 2 * N * N * N" (asymmetric triplet, e.g. SiCSi). Therefore "M = 12 * 12 * 13 = 1872"
-in the above symmetric example. The parameters "rmin" and "rmax" are also required
+The parameter "N" is required. It should be the same than the parameter
+"N" of the ".3b" file, otherwise its value is overwritten. "N"
+determines the number of table entries "M" that follow: "M = N * N *
+(N+1)" (symmetric triplet, e.g. SiCC) or "M = 2 * N * N * N" (asymmetric
+triplet, e.g. SiCSi). Therefore "M = 12 * 12 * 13 = 1872" in the above
+symmetric example. The parameters "rmin" and "rmax" are also required
 and determine the minimum and maximum of the inter-particle distances
 :math:`r_{ij}` and :math:`r_{ik}`.
 
-Following a blank line, the next M lines of the angular table file list the tabulated values.
-On each line, the first value is the index from 1 to M, the second value is the distance
-:math:`r_{ij}`, the third value is the distance :math:`r_{ik}`, the fourth value
-is the angle :math:`\theta_{ijk})`, the next six values are the force constants :math:`f_{i1}`,
-:math:`f_{i2}`, :math:`f_{j1}`, :math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, and the
-last value is the energy e.
+Following a blank line, the next M lines of the angular table file list
+the tabulated values.  On each line, the first value is the index from 1
+to M, the second value is the distance :math:`r_{ij}`, the third value
+is the distance :math:`r_{ik}`, the fourth value is the angle
+:math:`\theta_{ijk})`, the next six values are the force constants
+:math:`f_{i1}`, :math:`f_{i2}`, :math:`f_{j1}`, :math:`f_{j2}`,
+:math:`f_{k1}`, and :math:`f_{k2}`, and the last value is the energy e.
 
-Note that one three-body potential file can contain many sections, each with a tabulated
-potential. LAMMPS reads the file section by section until it finds
-one that matches the specified *keyword* of appropriate section of the ".3b" file.
+Note that one three-body potential file can contain many sections, each
+with a tabulated potential. LAMMPS reads the file section by section
+until it finds one that matches the specified *keyword* of appropriate
+section of the ".3b" file.
 
-At the moment, only the *style* *linear* is allowed and implemented. After reading in the
-force table, it is internally stored in LAMMPS as a lookup table. For each triplet
-configuration occurring in the simulation within the cutoff distance,
-the next nearest tabulated triplet configuration is looked up. No interpolation is done.
-This allows for a very efficient force calculation
-with the stored force constants and energies. Due to the know table structure, the lookup
-can be done efficiently. It has been tested (:ref:`Scherer2 <Scherer2>`) that with a reasonably
-small bin size, the accuracy and speed is comparable to that of a Stillinger-Weber potential
-with tabulated three-body interactions (:doc:`pair_style sw/angle/table <pair_sw_angle_table>`) while
-the table format of this pair style allows for more flexible three-body interactions.
+At the moment, only the *style* *linear* is allowed and
+implemented. After reading in the force table, it is internally stored
+in LAMMPS as a lookup table. For each triplet configuration occurring in
+the simulation within the cutoff distance, the next nearest tabulated
+triplet configuration is looked up. No interpolation is done.  This
+allows for a very efficient force calculation with the stored force
+constants and energies. Due to the know table structure, the lookup can
+be done efficiently. It has been tested (:ref:`Scherer2 <Scherer2>`)
+that with a reasonably small bin size, the accuracy and speed is
+comparable to that of a Stillinger-Weber potential with tabulated
+three-body interactions (:doc:`pair_style sw/angle/table
+<pair_sw_angle_table>`) while the table format of this pair style allows
+for more flexible three-body interactions.
 
-As for the Stillinger-Weber potential, the three-body potential file must contain entries for all the
-elements listed in the pair_coeff command.  It can also contain
-entries for additional elements not being used in a particular
-simulation; LAMMPS ignores those entries.
+As for the Stillinger-Weber potential, the three-body potential file
+must contain entries for all the elements listed in the pair_coeff
+command.  It can also contain entries for additional elements not being
+used in a particular simulation; LAMMPS ignores those entries.
 
 For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
@@ -207,16 +224,17 @@ specify threebody parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
 entries would be required, etc.
 
-As annotated above, the first element in the entry is the center atom
-in a three-body interaction. Thus an entry for SiCC means a Si atom
-with 2 C atoms as neighbors. The tabulated three-body forces can in
-principle be specific to the three elements of the configuration.
-However, the user must ensure that it makes physically sense.
-E.g., the tabulated three-body forces for the
-entries CSiC and CCSi should be the same exchanging :math:`r_{ij}` with
-r_{ik}, :math:`f_{j1}` with :math:`f_{k1}`,
-and :math:`f_{j2}` with :math:`f_{k2}`.
+As annotated above, the first element in the entry is the center atom in
+a three-body interaction. Thus an entry for SiCC means a Si atom with 2
+C atoms as neighbors. The tabulated three-body forces can in principle
+be specific to the three elements of the configuration.  However, the
+user must ensure that it makes physically sense.  E.g., the tabulated
+three-body forces for the entries CSiC and CCSi should be the same
+exchanging :math:`r_{ij}` with r_{ik}, :math:`f_{j1}` with
+:math:`f_{k1}`, and :math:`f_{j2}` with :math:`f_{k2}`.
 
+Additional input files and reference data can be found at:
+https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-tutorials/ml
 
 ----------
 
@@ -228,9 +246,10 @@ As all interactions are tabulated, no mixing is performed.
 This pair style does not support the :doc:`pair_modify <pair_modify>`
 shift, table, and tail options.
 
-This pair style does not write its information to :doc:`binary restart files <restart>`, since it is stored in potential files.
-Thus, you need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
+This pair style does not write its information to :doc:`binary restart
+files <restart>`, since it is stored in potential files.  Thus, you need
+to re-specify the pair_style and pair_coeff commands in an input script
+that reads a restart file.
 
 This pair style can only be used via the *pair* keyword of the
 :doc:`run_style respa <run_style>` command.  It does not support the
@@ -241,15 +260,13 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This is a user pair style. For more information, see :ref:`Scherer2 <Scherer2>`. It is only enabled
-if LAMMPS was explicitly built with it.
+This pair style is part of the MANYBODY package.  It is only enabled if
+LAMMPS was built with that package. See the :doc:`Build package
+<Build_package>` page for more info.
 
 This pair style requires the :doc:`newton <newton>` setting to be "on"
 for pair interactions.
 
-For an example of a three-body potential file, have a look at the tutorial
-in the tutorial folder.
-
 Related commands
 """"""""""""""""
 

From 2742517a4f0aa0eb272b4dd2e8158a38b40c4723 Mon Sep 17 00:00:00 2001
From: Olav Galteland <olav.galteland@gmail.com>
Date: Thu, 2 Jun 2022 18:26:09 +0200
Subject: [PATCH 294/585] Clean up of stress/cartesian

---
 .../compute_stress_cartesian.cpp              | 146 ++++--------------
 src/EXTRA-COMPUTE/compute_stress_cartesian.h  |  24 ++-
 2 files changed, 51 insertions(+), 119 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
index 5a92f6c347..3385002fb8 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@@ -80,21 +80,23 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg
 
   dir2 = 0;
   bin_width1 = utils::numeric(FLERR, arg[4], false, lmp);
-  bin_width2 = 0.0;
+  bin_width2 = domain->boxhi[dir2]-domain->boxlo[dir2];
   nbins1 = (int) ((domain->boxhi[dir1] - domain->boxlo[dir1]) / bin_width1);
   nbins2 = 1;
+  
   // adjust bin width if not a perfect match
-  invV = (domain->boxhi[dir1] - domain->boxlo[dir1]) / nbins1;
-  if ((fabs(invV - bin_width1) > SMALL) && (comm->me == 0))
-    utils::logmesg(lmp, "Adjusting first bin width for compute {} from {:.6f} to {:.6f}\n", style,
-                   bin_width1, invV);
-  bin_width1 = invV;
+  double tmp_binwidth = (domain->boxhi[dir1] - domain->boxlo[dir1]) / nbins1;
+  if ((fabs(tmp_binwidth - bin_width1) > SMALL) && (comm->me == 0))
+    utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n",
+                   style, bin_width1, tmp_binwidth);
+  bin_width1 = tmp_binwidth;
 
   if (bin_width1 <= 0.0)
     error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0");
   else if (bin_width1 > domain->boxhi[dir1] - domain->boxlo[dir1])
     error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box.");
-
+  
+  invV = bin_width1;
   if (dims == 2) {
     if (strcmp(arg[5], "x") == 0)
       dir2 = 0;
@@ -107,7 +109,9 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg
 
     bin_width2 = utils::numeric(FLERR, arg[6], false, lmp);
     nbins2 = (int) ((domain->boxhi[dir2] - domain->boxlo[dir2]) / bin_width2);
-    double tmp_binwidth = (domain->boxhi[dir2] - domain->boxlo[dir2]) / nbins2;
+    
+    // adjust bin width if not a perfect match
+    tmp_binwidth = (domain->boxhi[dir2] - domain->boxlo[dir2]) / nbins2;
     if ((fabs(tmp_binwidth - bin_width2) > SMALL) && (comm->me == 0))
       utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n",
                      style, bin_width2, tmp_binwidth);
@@ -132,6 +136,9 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg
   size_array_cols = 7 + dims;    // dir1, dir2, number density, pkxx, pkyy, pkzz, pcxx, pcyy, pczz
   size_array_rows = nbins1 * nbins2;
 
+  memory->create(v0x, nbins1 * nbins2, "v0x");
+  memory->create(v0y, nbins1 * nbins2, "v0y");
+  memory->create(v0z, nbins1 * nbins2, "v0z");
   memory->create(dens, nbins1 * nbins2, "dens");
   memory->create(pkxx, nbins1 * nbins2, "pkxx");
   memory->create(pkyy, nbins1 * nbins2, "pkyy");
@@ -154,6 +161,9 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg
 ComputeStressCartesian::~ComputeStressCartesian()
 {
   memory->destroy(dens);
+  memory->destroy(v0x);
+  memory->destroy(v0y);
+  memory->destroy(v0z);
   memory->destroy(pkxx);
   memory->destroy(pkyy);
   memory->destroy(pkzz);
@@ -230,6 +240,9 @@ void ComputeStressCartesian::compute_array()
   // Zero arrays
   for (bin = 0; bin < nbins1 * nbins2; bin++) {
     tdens[bin] = 0;
+    v0x[bin] = 0;
+    v0y[bin] = 0;
+    v0z[bin] = 0;
     tpkxx[bin] = 0;
     tpkyy[bin] = 0;
     tpkzz[bin] = 0;
@@ -237,7 +250,7 @@ void ComputeStressCartesian::compute_array()
     tpcyy[bin] = 0;
     tpczz[bin] = 0;
   }
-
+  
   // calculate number density and kinetic contribution to pressure
   for (i = 0; i < nlocal; i++) {
     bin1 = (int) (x[i][dir1] / bin_width1) % nbins1;
@@ -246,9 +259,9 @@ void ComputeStressCartesian::compute_array()
 
     j = bin1 + bin2 * nbins1;
     tdens[j] += 1;
-    tpkxx[j] += mass[type[i]] * v[i][0] * v[i][0];
-    tpkyy[j] += mass[type[i]] * v[i][1] * v[i][1];
-    tpkzz[j] += mass[type[i]] * v[i][2] * v[i][2];
+    tpkxx[j] += mass[type[i]] * (v[i][0]-v0x[j]) * (v[i][0]-v0x[j]);
+    tpkyy[j] += mass[type[i]] * (v[i][1]-v0y[j]) * (v[i][1]-v0y[j]);
+    tpkzz[j] += mass[type[i]] * (v[i][2]-v0z[j]) * (v[i][2]-v0z[j]);
   }
 
   // loop over neighbors of my atoms
@@ -314,8 +327,7 @@ void ComputeStressCartesian::compute_array()
       // Check if inside cut-off
       if (rsq >= cutsq[itype][jtype]) continue;
       pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
-      if (dims == 1) compute_pressure_1d(fpair, xi1, xj1, delx, dely, delz);
-      if (dims == 2) compute_pressure_2d(fpair, xi1, xi2, xj1, xj2, delx, dely, delz);
+      compute_pressure(fpair, xi1, xi2, xj1, xj2, delx, dely, delz);
     }
   }
 
@@ -353,107 +365,9 @@ void ComputeStressCartesian::compute_array()
   }
 }
 
-void ComputeStressCartesian::compute_pressure_1d(double fpair, double xi, double xj, double delx,
-                                                 double dely, double delz)
-{
-  int bin_s, bin_e, bin_step, bin, bin_limit;
-  double xa, xb;
 
-  if (xi < domain->boxlo[dir1])
-    xi += (domain->boxhi[dir1] - domain->boxlo[dir1]);
-  else if (xi > domain->boxhi[dir1])
-    xi -= (domain->boxhi[dir1] - domain->boxlo[dir1]);
-  if (xj < domain->boxlo[dir1])
-    xj += (domain->boxhi[dir1] - domain->boxlo[dir1]);
-  else if (xj > domain->boxhi[dir1])
-    xj -= (domain->boxhi[dir1] - domain->boxlo[dir1]);
-
-  // Integrating contour from bin_s to bin_e
-  bin_s = ((int) lround((xi - domain->boxlo[dir1]) / bin_width1)) % nbins1;
-  bin_e = ((int) lround((xj - domain->boxlo[dir1]) / bin_width1)) % nbins1;
-
-  // If not periodic in dir1
-  if (domain->periodicity[dir1] == 0) {
-    bin_s = ((int) lround((xi - domain->boxlo[dir1]) / bin_width1));
-    bin_e = ((int) lround((xj - domain->boxlo[dir1]) / bin_width1));
-
-    if (bin_e == nbins1) bin_e--;
-    if (bin_s == nbins1) bin_s--;
-  }
-
-  bin_step = 1;
-  if (domain->periodicity[dir1] == 1) {
-    if (bin_e - bin_s > 0.5 * nbins1)
-      bin_step = -1;
-    else if (bin_s - bin_e > 0.5 * nbins1)
-      bin_step = 1;
-    else if (bin_s > bin_e)
-      bin_step = -1;
-  } else {
-    if (bin_s > bin_e) bin_step = -1;
-  }
-  if (domain->periodicity[dir1] == 1)
-    bin_limit = (bin_e + bin_step) % nbins1 < 0 ? (bin_e + bin_step) % nbins1 + nbins1
-                                                : (bin_e + bin_step) % nbins1;
-  else
-    bin_limit = bin_e + bin_step;
-
-  bin = bin_s;
-  // Integrate from bin_s to bin_e with step bin_step.
-  while (bin < bin_limit) {
-
-    // Calculating exit and entry point (xa, xb). Checking if inside current bin.
-    if (bin == bin_s) {
-      if (domain->periodicity[dir1] == 1)
-        xa = fmod(xi, domain->boxhi[dir1]) + domain->boxlo[dir1];
-      else
-        xa = xi;
-    } else
-      xa = (bin_step == 1) ? bin * bin_width1 : (bin + 1) * bin_width1;
-    if (bin == bin_e) {
-      if (domain->periodicity[dir1] == 1)
-        xb = fmod(xj, domain->boxhi[dir1]) + domain->boxlo[dir1];
-      else
-        xb = xj;
-    } else
-      xb = (bin_step == 1) ? (bin + 1) * bin_width1 : bin * bin_width1;
-
-    if (bin < 0 || bin >= nbins1) error->all(FLERR, "ERROR: Bin outside simulation.");
-
-    if (bin_s != bin_e) {
-      if (dir1 == 0) {
-        tpcxx[bin] += (fpair * delx * delx) * (xb - xa) / delx;
-        tpcyy[bin] += (fpair * dely * dely) * (xb - xa) / delx;
-        tpczz[bin] += (fpair * delz * delz) * (xb - xa) / delx;
-      } else if (dir1 == 1) {
-        tpcxx[bin] += (fpair * delx * delx) * (xb - xa) / dely;
-        tpcyy[bin] += (fpair * dely * dely) * (xb - xa) / dely;
-        tpczz[bin] += (fpair * delz * delz) * (xb - xa) / dely;
-      } else if (dir1 == 2) {
-        tpcxx[bin] += (fpair * delx * delx) * (xb - xa) / delz;
-        tpcyy[bin] += (fpair * dely * dely) * (xb - xa) / delz;
-        tpczz[bin] += (fpair * delz * delz) * (xb - xa) / delz;
-      }
-    }
-    // Particle i and j in same bin. Avoiding zero divided by zero.
-    else {
-      tpcxx[bin] += fpair * delx * delx;
-      tpcyy[bin] += fpair * dely * dely;
-      tpczz[bin] += fpair * delz * delz;
-    }
-
-    // Stepping bin to next bin
-    if (domain->periodicity[dir1] == 1)
-      bin = (bin + bin_step) % nbins1 < 0 ? (bin + bin_step) % nbins1 + nbins1
-                                          : (bin + bin_step) % nbins1;
-    else
-      bin = bin + bin_step;
-  }
-}
-
-void ComputeStressCartesian::compute_pressure_2d(double fpair, double xi, double yi, double /*xj*/,
-                                                 double /*yj*/, double delx, double dely,
-                                                 double delz)
+void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double xj,
+                                                 double yj, double delx, double dely, double delz)
 {
   int bin1, bin2, next_bin1, next_bin2;
   double la = 0.0, lb = 0.0, l_sum = 0.0;
@@ -464,7 +378,7 @@ void ComputeStressCartesian::compute_pressure_2d(double fpair, double xi, double
 
   next_bin1 = (int) floor(xi / bin_width1);
   next_bin2 = (int) floor(yi / bin_width2);
-
+  
   // Integrating along line
   while (lb < 1.0) {
     bin1 = next_bin1;
@@ -529,5 +443,5 @@ memory usage of data
 
 double ComputeStressCartesian::memory_usage()
 {
-  return (14.0 + dims + 7) * (double) (nbins1 * nbins2) * sizeof(double);
+  return (14.0 + dims + 10) * (double) (nbins1 * nbins2) * sizeof(double);
 }
diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
index 30ddc8e45e..0478e08b93 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
@@ -38,14 +38,32 @@ class ComputeStressCartesian : public Compute {
   double bin_width1, bin_width2, invV;
 
   // Number density, kinetic and configurational contribution to the pressure.
-  double *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz;
+  double *v0x, *v0y, *v0z, *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz;
   double *tdens, *tpkxx, *tpkyy, *tpkzz, *tpcxx, *tpcyy, *tpczz;
   class NeighList *list;
-  void compute_pressure_1d(double, double, double, double, double, double);
-  void compute_pressure_2d(double, double, double, double, double, double, double, double);
+  void compute_pressure(double, double, double, double, double, double, double, double);
 };
 
 }    // namespace LAMMPS_NS
 
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: No pair style is defined for compute stress/cartesian
+
+Self-explanatory.
+
+E: Pair style does not support compute stress/cartesian
+
+The pair style does not have a single() function, so it can
+not be invoked by compute stress/cartesian.
+
+*/

From 954700dea5cadf0b2217da31d558d99b10b487be Mon Sep 17 00:00:00 2001
From: Olav Galteland <olav.galteland@gmail.com>
Date: Thu, 2 Jun 2022 18:28:04 +0200
Subject: [PATCH 295/585] Updated memory calculation and removed unused
 variables

---
 src/EXTRA-COMPUTE/compute_stress_cartesian.cpp | 2 +-
 src/EXTRA-COMPUTE/compute_stress_cartesian.h   | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
index 3385002fb8..a52779ebdd 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@@ -443,5 +443,5 @@ memory usage of data
 
 double ComputeStressCartesian::memory_usage()
 {
-  return (14.0 + dims + 10) * (double) (nbins1 * nbins2) * sizeof(double);
+  return (14.0 + dims + 7) * (double) (nbins1 * nbins2) * sizeof(double);
 }
diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
index 0478e08b93..1aa7f34f6e 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
@@ -38,7 +38,7 @@ class ComputeStressCartesian : public Compute {
   double bin_width1, bin_width2, invV;
 
   // Number density, kinetic and configurational contribution to the pressure.
-  double *v0x, *v0y, *v0z, *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz;
+  double *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz;
   double *tdens, *tpkxx, *tpkyy, *tpkzz, *tpcxx, *tpcyy, *tpczz;
   class NeighList *list;
   void compute_pressure(double, double, double, double, double, double, double, double);

From fc468accf57992edd8e688feb88dcabcba3f28c7 Mon Sep 17 00:00:00 2001
From: Olav Galteland <olav.galteland@gmail.com>
Date: Thu, 2 Jun 2022 18:34:48 +0200
Subject: [PATCH 296/585] clang-format and removed more unused variables

---
 src/EXTRA-COMPUTE/compute_stress_cartesian.cpp | 15 +++------------
 1 file changed, 3 insertions(+), 12 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
index a52779ebdd..62dfbfd12a 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@@ -136,9 +136,6 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg
   size_array_cols = 7 + dims;    // dir1, dir2, number density, pkxx, pkyy, pkzz, pcxx, pcyy, pczz
   size_array_rows = nbins1 * nbins2;
 
-  memory->create(v0x, nbins1 * nbins2, "v0x");
-  memory->create(v0y, nbins1 * nbins2, "v0y");
-  memory->create(v0z, nbins1 * nbins2, "v0z");
   memory->create(dens, nbins1 * nbins2, "dens");
   memory->create(pkxx, nbins1 * nbins2, "pkxx");
   memory->create(pkyy, nbins1 * nbins2, "pkyy");
@@ -161,9 +158,6 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg
 ComputeStressCartesian::~ComputeStressCartesian()
 {
   memory->destroy(dens);
-  memory->destroy(v0x);
-  memory->destroy(v0y);
-  memory->destroy(v0z);
   memory->destroy(pkxx);
   memory->destroy(pkyy);
   memory->destroy(pkzz);
@@ -240,9 +234,6 @@ void ComputeStressCartesian::compute_array()
   // Zero arrays
   for (bin = 0; bin < nbins1 * nbins2; bin++) {
     tdens[bin] = 0;
-    v0x[bin] = 0;
-    v0y[bin] = 0;
-    v0z[bin] = 0;
     tpkxx[bin] = 0;
     tpkyy[bin] = 0;
     tpkzz[bin] = 0;
@@ -259,9 +250,9 @@ void ComputeStressCartesian::compute_array()
 
     j = bin1 + bin2 * nbins1;
     tdens[j] += 1;
-    tpkxx[j] += mass[type[i]] * (v[i][0]-v0x[j]) * (v[i][0]-v0x[j]);
-    tpkyy[j] += mass[type[i]] * (v[i][1]-v0y[j]) * (v[i][1]-v0y[j]);
-    tpkzz[j] += mass[type[i]] * (v[i][2]-v0z[j]) * (v[i][2]-v0z[j]);
+    tpkxx[j] += mass[type[i]] * v[i][0] * v[i][0];
+    tpkyy[j] += mass[type[i]] * v[i][1] * v[i][1];
+    tpkzz[j] += mass[type[i]] * v[i][2] * v[i][2];
   }
 
   // loop over neighbors of my atoms

From a74f64a737af4102c39213846f0f4f258e117c87 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 2 Jun 2022 12:55:23 -0400
Subject: [PATCH 297/585] do not allow per-atom arrays to shrink

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

diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index deff0cfd58..dbacf2237a 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -207,7 +207,7 @@ void AtomVec::grow(int n)
   if (n == 0)
     grow_nmax();
   else
-    nmax = n;
+    nmax = MAX(n,nmax);
   atom->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT) error->one(FLERR, "Per-processor system is too big");
 

From 9d252fe0d24dce0fd40c2b758e13905670cd2002 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 2 Jun 2022 12:57:45 -0400
Subject: [PATCH 298/585] remove error docs and apply clang-format

---
 .../compute_stress_cartesian.cpp              | 19 +++++++++----------
 src/EXTRA-COMPUTE/compute_stress_cartesian.h  | 19 -------------------
 2 files changed, 9 insertions(+), 29 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
index 62dfbfd12a..25c3117b0f 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@@ -80,22 +80,22 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg
 
   dir2 = 0;
   bin_width1 = utils::numeric(FLERR, arg[4], false, lmp);
-  bin_width2 = domain->boxhi[dir2]-domain->boxlo[dir2];
+  bin_width2 = domain->boxhi[dir2] - domain->boxlo[dir2];
   nbins1 = (int) ((domain->boxhi[dir1] - domain->boxlo[dir1]) / bin_width1);
   nbins2 = 1;
-  
+
   // adjust bin width if not a perfect match
   double tmp_binwidth = (domain->boxhi[dir1] - domain->boxlo[dir1]) / nbins1;
   if ((fabs(tmp_binwidth - bin_width1) > SMALL) && (comm->me == 0))
-    utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n",
-                   style, bin_width1, tmp_binwidth);
+    utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n", style,
+                   bin_width1, tmp_binwidth);
   bin_width1 = tmp_binwidth;
 
   if (bin_width1 <= 0.0)
     error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0");
   else if (bin_width1 > domain->boxhi[dir1] - domain->boxlo[dir1])
     error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box.");
-  
+
   invV = bin_width1;
   if (dims == 2) {
     if (strcmp(arg[5], "x") == 0)
@@ -109,7 +109,7 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg
 
     bin_width2 = utils::numeric(FLERR, arg[6], false, lmp);
     nbins2 = (int) ((domain->boxhi[dir2] - domain->boxlo[dir2]) / bin_width2);
-    
+
     // adjust bin width if not a perfect match
     tmp_binwidth = (domain->boxhi[dir2] - domain->boxlo[dir2]) / nbins2;
     if ((fabs(tmp_binwidth - bin_width2) > SMALL) && (comm->me == 0))
@@ -241,7 +241,7 @@ void ComputeStressCartesian::compute_array()
     tpcyy[bin] = 0;
     tpczz[bin] = 0;
   }
-  
+
   // calculate number density and kinetic contribution to pressure
   for (i = 0; i < nlocal; i++) {
     bin1 = (int) (x[i][dir1] / bin_width1) % nbins1;
@@ -356,9 +356,8 @@ void ComputeStressCartesian::compute_array()
   }
 }
 
-
 void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double xj,
-                                                 double yj, double delx, double dely, double delz)
+                                              double yj, double delx, double dely, double delz)
 {
   int bin1, bin2, next_bin1, next_bin2;
   double la = 0.0, lb = 0.0, l_sum = 0.0;
@@ -369,7 +368,7 @@ void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi
 
   next_bin1 = (int) floor(xi / bin_width1);
   next_bin2 = (int) floor(yi / bin_width2);
-  
+
   // Integrating along line
   while (lb < 1.0) {
     bin1 = next_bin1;
diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
index 1aa7f34f6e..63e33a5407 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
@@ -48,22 +48,3 @@ class ComputeStressCartesian : public Compute {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: No pair style is defined for compute stress/cartesian
-
-Self-explanatory.
-
-E: Pair style does not support compute stress/cartesian
-
-The pair style does not have a single() function, so it can
-not be invoked by compute stress/cartesian.
-
-*/

From 260a5f4d52828774c5d54b70abc09d4cf06842b7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 2 Jun 2022 14:39:08 -0400
Subject: [PATCH 299/585] update false positives

---
 doc/utils/sphinx-config/false_positives.txt | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 319d1b0a41..32b132be16 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1564,6 +1564,7 @@ jpeglib
 jpg
 JPG
 jpl
+json
 Jth
 jtranch
 jtype
@@ -3213,6 +3214,7 @@ statvolt
 stdin
 stdio
 stdlib
+stdout
 steelblue
 Stegailov
 Steinbach

From 2a054c17beacbbe0a16644699b2dcb99165bb98a Mon Sep 17 00:00:00 2001
From: Yury Lysogorskiy <yury.lysogorskiy@rub.de>
Date: Thu, 2 Jun 2022 23:01:54 +0200
Subject: [PATCH 300/585] - set species type for NULL atom type to -1.
 species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it
 will ,then error will be thrown there - updating lib pace MD5SUM (for both
 make and cmake installation scenario), but use same tag name
 v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for
 species_type==-1, fix yaml_cpp CMakeLists.txt)

---
 cmake/Modules/Packages/ML-PACE.cmake | 2 +-
 lib/pace/Install.py                  | 2 +-
 src/ML-PACE/pair_pace.cpp            | 6 ++++--
 3 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake
index 8f8d93f3ae..adfdd8ebf8 100644
--- a/cmake/Modules/Packages/ML-PACE.cmake
+++ b/cmake/Modules/Packages/ML-PACE.cmake
@@ -1,6 +1,6 @@
 set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
 
-set(PACELIB_MD5 "d1984c9d5bf88715fc20b23dcf95aa12" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
+set(PACELIB_MD5 "32394d799bc282bb57696c78c456e64f" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
 mark_as_advanced(PACELIB_URL)
 mark_as_advanced(PACELIB_MD5)
 
diff --git a/lib/pace/Install.py b/lib/pace/Install.py
index 165b90774e..790acd4cf4 100644
--- a/lib/pace/Install.py
+++ b/lib/pace/Install.py
@@ -24,7 +24,7 @@ checksums = { \
         'v.2021.9.28'     : 'f98363bb98adc7295ea63974738c2a1b',
         'v.2021.10.25'    : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc',
         'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae',
-        'v.2021.10.25.fix2': 'd1984c9d5bf88715fc20b23dcf95aa12'
+        'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f'
         }
 
 
diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp
index 56463a921e..87e580b8d3 100644
--- a/src/ML-PACE/pair_pace.cpp
+++ b/src/ML-PACE/pair_pace.cpp
@@ -180,7 +180,7 @@ void PairPACE::compute(int eflag, int vflag)
 
     try {
       aceimpl->ace->compute_atom(i, x, type, jnum, jlist);
-    } catch (exception &e) {
+    } catch (std::exception &e) {
       error->one(FLERR, e.what());
     }
 
@@ -317,7 +317,9 @@ void PairPACE::coeff(int narg, char **arg)
   for (int i = 1; i <= n; i++) {
     char *elemname = arg[2 + i];
     if (strcmp(elemname, "NULL") == 0) {
-      aceimpl->ace->element_type_mapping(i) = 0;
+      // species_type=-1 value will not reach ACE Evaluator::compute_atom,
+      // but if it will ,then error will be thrown there
+      aceimpl->ace->element_type_mapping(i) = -1;
       map[i] = -1;
       if (comm->me == 0) utils::logmesg(lmp, "Skipping LAMMPS atom type #{}(NULL)\n", i);
     } else {

From aad4d093b822f1baa6cfe3ceea531c684a3a9edf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 2 Jun 2022 18:18:32 -0400
Subject: [PATCH 301/585] correctly handle the situation that the build folder
 may have multiple libs downloaded

---
 cmake/Modules/LAMMPSUtils.cmake      | 18 ++++++++++++++++++
 cmake/Modules/Packages/ML-PACE.cmake |  2 +-
 2 files changed, 19 insertions(+), 1 deletion(-)

diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 943c3d851e..9f624fc007 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -24,6 +24,24 @@ function(validate_option name values)
     endif()
 endfunction(validate_option)
 
+# helper function for getting the most recently modified file or folder from a glob pattern
+function(get_newest_file path variable)
+  file(GLOB _dirs ${path})
+  set(_besttime 2000-01-01T00:00:00)
+  set(_bestfile "<unknown>")
+  foreach(_dir ${_dirs})
+    file(TIMESTAMP ${_dir} _newtime)
+    if(_newtime IS_NEWER_THAN _besttime)
+      set(_bestfile ${_dir})
+      set(_besttime ${_newtime})
+    endif()
+  endforeach()
+  if(_bestfile STREQUAL "<unknown>")
+    message(FATAL_ERROR "Could not find valid path at: ${path}")
+  endif()
+  set(${variable} ${_bestfile} PARENT_SCOPE)
+endfunction()
+
 function(get_lammps_version version_header variable)
     file(STRINGS ${version_header} line REGEX LAMMPS_VERSION)
     set(MONTHS x Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec)
diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake
index adfdd8ebf8..c647c8873a 100644
--- a/cmake/Modules/Packages/ML-PACE.cmake
+++ b/cmake/Modules/Packages/ML-PACE.cmake
@@ -13,8 +13,8 @@ execute_process(
   COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz
   WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
 )
+get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace)
 
-file(GLOB lib-pace ${CMAKE_BINARY_DIR}/lammps-user-pace-*)
 # enforce building libyaml-cpp as static library and turn off optional features
 set(YAML_BUILD_SHARED_LIBS OFF)
 set(YAML_CPP_BUILD_CONTRIB OFF)

From f68247ad6aed9cfd41b818095e05dfa1dae6f586 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 3 Jun 2022 05:10:00 -0400
Subject: [PATCH 302/585] add ML-PACE and PLUGIN packages to be compiled with
 MinGW cross-compilers

---
 cmake/presets/mingw-cross.cmake | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake
index 81db71729a..29de394b8e 100644
--- a/cmake/presets/mingw-cross.cmake
+++ b/cmake/presets/mingw-cross.cmake
@@ -46,8 +46,9 @@ set(WIN_PACKAGES
   MISC
   ML-HDNNP
   ML-IAP
-  ML-SNAP
+  ML-PACE
   ML-RANN
+  ML-SNAP
   MOFFF
   MOLECULE
   MOLFILE
@@ -56,6 +57,7 @@ set(WIN_PACKAGES
   ORIENT
   PERI
   PHONON
+  PLUGIN
   POEMS
   PTM
   QEQ

From f9b5679c0078e2fe3b312dd273d5370249dd7fe7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 3 Jun 2022 07:16:19 -0400
Subject: [PATCH 303/585] remove unused function arguments

---
 src/EXTRA-COMPUTE/compute_stress_cartesian.cpp | 6 +++---
 src/EXTRA-COMPUTE/compute_stress_cartesian.h   | 2 +-
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
index 25c3117b0f..f873c70bae 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@@ -318,7 +318,7 @@ void ComputeStressCartesian::compute_array()
       // Check if inside cut-off
       if (rsq >= cutsq[itype][jtype]) continue;
       pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
-      compute_pressure(fpair, xi1, xi2, xj1, xj2, delx, dely, delz);
+      compute_pressure(fpair, xi1, xi2, delx, dely, delz);
     }
   }
 
@@ -356,8 +356,8 @@ void ComputeStressCartesian::compute_array()
   }
 }
 
-void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double xj,
-                                              double yj, double delx, double dely, double delz)
+void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double delx,
+                                              double dely, double delz)
 {
   int bin1, bin2, next_bin1, next_bin2;
   double la = 0.0, lb = 0.0, l_sum = 0.0;
diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
index 63e33a5407..d4505a1e8e 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
@@ -41,7 +41,7 @@ class ComputeStressCartesian : public Compute {
   double *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz;
   double *tdens, *tpkxx, *tpkyy, *tpkzz, *tpcxx, *tpcyy, *tpczz;
   class NeighList *list;
-  void compute_pressure(double, double, double, double, double, double, double, double);
+  void compute_pressure(double, double, double, double, double, double);
 };
 
 }    // namespace LAMMPS_NS

From 7c4d77f7765eec4d989900357c729646891a0f38 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 3 Jun 2022 07:36:25 -0400
Subject: [PATCH 304/585] tweak epsilon for portability

---
 unittest/force-styles/tests/manybody-pair-pace_product.yaml   | 2 +-
 unittest/force-styles/tests/manybody-pair-pace_recursive.yaml | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/unittest/force-styles/tests/manybody-pair-pace_product.yaml b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
index 9aac9ddcae..1e82029777 100644
--- a/unittest/force-styles/tests/manybody-pair-pace_product.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:48 2022
-epsilon: 5e-13
+epsilon: 1e-12
 skip_tests:
 prerequisites: ! |
   pair pace
diff --git a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
index eef7509606..f20440c85d 100644
--- a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 10 Mar 2021
 date_generated: Wed Apr  7 19:30:07 2021
-epsilon: 5e-13
+epsilon: 1e-12
 prerequisites: ! |
   pair pace
 pre_commands: ! |

From 587438eb30ecc99f3c9877cecdd1bde3cbfceb9a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 3 Jun 2022 09:14:34 -0400
Subject: [PATCH 305/585] fix typo in read_data add merge example

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

diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 68e1efc496..b10e758444 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -56,7 +56,7 @@ Examples
    read_data ../run7/data.polymer.gz
    read_data data.protein fix mycmap crossterm CMAP
    read_data data.water add append offset 3 1 1 1 1 shift 0.0 0.0 50.0
-   read_data data.water add merge 1 group solvent
+   read_data data.water add merge group solvent
 
 Description
 """""""""""

From 25c74652e36e594dfd827bc41360f7a30f69fe16 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 Jun 2022 04:25:13 -0400
Subject: [PATCH 306/585] remove bogus tags

---
 unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml  | 1 -
 unittest/force-styles/tests/atomic-pair-threebody_table.yaml | 1 -
 2 files changed, 2 deletions(-)

diff --git a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
index b8eae7848b..7229a3cd26 100644
--- a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
+++ b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
@@ -1,6 +1,5 @@
 ---
 lammps_version: 4 May 2022
-tags: generated
 date_generated: Wed Jun  1 15:17:22 2022
 epsilon: 1e-12
 skip_tests: single
diff --git a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
index 605f18a9a6..bb3c8c1c1b 100644
--- a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
+++ b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
@@ -1,6 +1,5 @@
 ---
 lammps_version: 4 May 2022
-tags: generated
 date_generated: Wed Jun  1 15:28:13 2022
 epsilon: 1e-05
 skip_tests: single

From fa9ad10bc1c32beed713e3b618c1b91e544fdd38 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 Jun 2022 05:00:12 -0400
Subject: [PATCH 307/585] add missing line to read_data docs about atom style
 dielectric

---
 doc/src/read_data.rst | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index b10e758444..853d86785e 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -622,6 +622,8 @@ of analysis.
      - atom-ID molecule-ID atom-type x y z
    * - charge
      - atom-ID atom-type q x y z
+   * - dielectric
+     - atom-ID atom-type q x y z normx normy normz area ed em epsilon curvature
    * - dipole
      - atom-ID atom-type q x y z mux muy muz
    * - dpd

From 0dc486c90b03d7d372f0b4813085d2847a220b77 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 Jun 2022 05:00:28 -0400
Subject: [PATCH 308/585] fix bug introduced during stringification

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

diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index b15b233991..67bb9f7dc3 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -78,9 +78,9 @@ AtomVecDielectric::AtomVecDielectric(LAMMPS *_lmp) : AtomVec(_lmp)
     "mu", "area", "ed", "em", "epsilon", "curvature", "q_unscaled"};
   fields_create = {"q", "molecule", "num_bond", "num_angle", "num_dihedral", "num_improper",
     "nspecial", "mu", "area", "ed", "em", "epsilon", "curvature", "q_unscaled"};
-  fields_data_atom = { "id", "molecule", "type", "q", "x", "mu3", "area", "ed", "em", "epsilon",
+  fields_data_atom = {"id", "molecule", "type", "q", "x", "mu3", "area", "ed", "em", "epsilon",
     "curvature"};
-  fields_data_vel = {"id v"};
+  fields_data_vel = {"id", "v"};
   // clang-format on
 
   setup_fields();

From 3beb071d382bd3d76ad48ebfd37f2fb13c0a92f5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 Jun 2022 05:15:14 -0400
Subject: [PATCH 309/585] make plugin compilation settings with MSVC consistent
 and more compile specific

---
 cmake/CMakeLists.txt               | 12 +++++++-----
 examples/kim/plugin/CMakeLists.txt | 11 ++++++++---
 examples/plugins/CMakeLists.txt    | 11 ++++++++---
 3 files changed, 23 insertions(+), 11 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 2566497c0e..6af33cd5b3 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -135,11 +135,13 @@ set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")
 # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
 # and prints lots of pointless warnings about "unsafe" functions
 if(MSVC)
-  add_compile_options(/Zc:__cplusplus)
-  add_compile_options(/wd4244)
-  add_compile_options(/wd4267)
-  if(LAMMPS_EXCEPTIONS)
-    add_compile_options(/EHsc)
+  if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+    add_compile_options(/Zc:__cplusplus)
+    add_compile_options(/wd4244)
+    add_compile_options(/wd4267)
+    if(LAMMPS_EXCEPTIONS)
+      add_compile_options(/EHsc)
+    endif()
   endif()
   add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
 endif()
diff --git a/examples/kim/plugin/CMakeLists.txt b/examples/kim/plugin/CMakeLists.txt
index f4cb5f598d..851f4db607 100644
--- a/examples/kim/plugin/CMakeLists.txt
+++ b/examples/kim/plugin/CMakeLists.txt
@@ -28,9 +28,14 @@ endif()
 # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
 # and prints lots of pointless warnings about "unsafe" functions
 if(MSVC)
-  add_compile_options(/Zc:__cplusplus)
-  add_compile_options(/wd4244)
-  add_compile_options(/wd4267)
+  if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+    add_compile_options(/Zc:__cplusplus)
+    add_compile_options(/wd4244)
+    add_compile_options(/wd4267)
+    if(LAMMPS_EXCEPTIONS)
+      add_compile_options(/EHsc)
+    endif()
+  endif()
   add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
 endif()
 
diff --git a/examples/plugins/CMakeLists.txt b/examples/plugins/CMakeLists.txt
index 8bef055ad3..688835de56 100644
--- a/examples/plugins/CMakeLists.txt
+++ b/examples/plugins/CMakeLists.txt
@@ -32,9 +32,14 @@ else()
   # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
   # and prints lots of pointless warnings about "unsafe" functions
   if(MSVC)
-    add_compile_options(/Zc:__cplusplus)
-    add_compile_options(/wd4244)
-    add_compile_options(/wd4267)
+    if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+      add_compile_options(/Zc:__cplusplus)
+      add_compile_options(/wd4244)
+      add_compile_options(/wd4267)
+      if(LAMMPS_EXCEPTIONS)
+        add_compile_options(/EHsc)
+      endif()
+    endif()
     add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
   endif()
 endif()

From a232bd330223d5408836010ea6b5e7d50c0df2ac Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 Jun 2022 10:59:25 -0400
Subject: [PATCH 310/585] refactor LAMMPS plugin building to share more code
 and to add a demo for ML-PACE

---
 cmake/Modules/LAMMPSInterfacePlugin.cmake     | 197 ++++++++++++++++++
 cmake/Modules/Packages/ML-PACE.cmake          |   5 +-
 examples/PACKAGES/pace/plugin/CMakeLists.txt  |  36 ++++
 .../pace/plugin/LAMMPSInterfacePlugin.cmake   |   1 +
 examples/PACKAGES/pace/plugin/ML-PACE.cmake   |   1 +
 .../pace/plugin/lammps-text-logo-wide.bmp     | Bin 0 -> 25818 bytes
 examples/PACKAGES/pace/plugin/lammps.ico      | Bin 0 -> 209266 bytes
 examples/PACKAGES/pace/plugin/paceplugin.cpp  |  28 +++
 examples/PACKAGES/pace/plugin/paceplugin.nsis | 157 ++++++++++++++
 examples/kim/plugin/CMakeLists.txt            |  46 +---
 examples/kim/plugin/LAMMPSInterfaceCXX.cmake  |  88 --------
 .../kim/plugin/LAMMPSInterfacePlugin.cmake    |   1 +
 12 files changed, 427 insertions(+), 133 deletions(-)
 create mode 100644 cmake/Modules/LAMMPSInterfacePlugin.cmake
 create mode 100644 examples/PACKAGES/pace/plugin/CMakeLists.txt
 create mode 120000 examples/PACKAGES/pace/plugin/LAMMPSInterfacePlugin.cmake
 create mode 120000 examples/PACKAGES/pace/plugin/ML-PACE.cmake
 create mode 100644 examples/PACKAGES/pace/plugin/lammps-text-logo-wide.bmp
 create mode 100644 examples/PACKAGES/pace/plugin/lammps.ico
 create mode 100644 examples/PACKAGES/pace/plugin/paceplugin.cpp
 create mode 100644 examples/PACKAGES/pace/plugin/paceplugin.nsis
 delete mode 100644 examples/kim/plugin/LAMMPSInterfaceCXX.cmake
 create mode 120000 examples/kim/plugin/LAMMPSInterfacePlugin.cmake

diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
new file mode 100644
index 0000000000..ec7a739785
--- /dev/null
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -0,0 +1,197 @@
+# CMake script code to define LAMMPS settings required for building LAMMPS plugins
+
+# enforce out-of-source build
+if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR})
+  message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. "
+    "Please remove CMakeCache.txt and CMakeFiles first.")
+endif()
+
+# global LAMMPS/plugin build settings
+set(LAMMPS_SOURCE_DIR ""  CACHE PATH "Location of LAMMPS sources folder")
+if(NOT LAMMPS_SOURCE_DIR)
+  message(FATAL_ERROR "Must set LAMMPS_SOURCE_DIR")
+endif()
+
+# by default, install into $HOME/.local (not /usr/local),
+# so that no root access (and sudo) is needed
+if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
+  set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
+endif()
+
+# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
+# and prints lots of pointless warnings about "unsafe" functions
+if(MSVC)
+  if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+    add_compile_options(/Zc:__cplusplus)
+    add_compile_options(/wd4244)
+    add_compile_options(/wd4267)
+    if(LAMMPS_EXCEPTIONS)
+      add_compile_options(/EHsc)
+    endif()
+  endif()
+  add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
+endif()
+
+# C++11 is required
+set(CMAKE_CXX_STANDARD 11)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+
+# Need -restrict with Intel compilers
+if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
+  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
+endif()
+set(CMAKE_POSITION_INDEPENDENT_CODE TRUE)
+
+#######
+# helper functions from LAMMPSUtils.cmake
+function(validate_option name values)
+  string(TOLOWER ${${name}} needle_lower)
+  string(TOUPPER ${${name}} needle_upper)
+  list(FIND ${values} ${needle_lower} IDX_LOWER)
+  list(FIND ${values} ${needle_upper} IDX_UPPER)
+  if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0)
+    list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}})
+    message(FATAL_ERROR "\n########################################################################\n"
+      "Invalid value '${${name}}' for option ${name}\n"
+      "\n"
+      "Possible values are:\n"
+      "${POSSIBLE_VALUE_LIST}"
+      "########################################################################")
+  endif()
+endfunction(validate_option)
+
+# helper function for getting the most recently modified file or folder from a glob pattern
+function(get_newest_file path variable)
+  file(GLOB _dirs ${path})
+  set(_besttime 2000-01-01T00:00:00)
+  set(_bestfile "<unknown>")
+  foreach(_dir ${_dirs})
+    file(TIMESTAMP ${_dir} _newtime)
+    if(_newtime IS_NEWER_THAN _besttime)
+      set(_bestfile ${_dir})
+      set(_besttime ${_newtime})
+    endif()
+  endforeach()
+  if(_bestfile STREQUAL "<unknown>")
+    message(FATAL_ERROR "Could not find valid path at: ${path}")
+  endif()
+  set(${variable} ${_bestfile} PARENT_SCOPE)
+endfunction()
+
+#################################################################################
+# LAMMPS C++ interface. We only need the header related parts except on windows.
+add_library(lammps INTERFACE)
+target_include_directories(lammps INTERFACE ${LAMMPS_SOURCE_DIR})
+if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
+  target_link_libraries(lammps INTERFACE ${CMAKE_BINARY_DIR}/../liblammps.dll.a)
+endif()
+
+################################################################################
+# MPI configuration
+if(NOT CMAKE_CROSSCOMPILING)
+  find_package(MPI QUIET)
+  option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
+else()
+  option(BUILD_MPI "Build MPI version" OFF)
+endif()
+
+if(BUILD_MPI)
+  # do not include the (obsolete) MPI C++ bindings which makes
+  # for leaner object files and avoids namespace conflicts
+  set(MPI_CXX_SKIP_MPICXX TRUE)
+  # We use a non-standard procedure to cross-compile with MPI on Windows
+  if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
+    # Download and configure custom MPICH files for Windows
+    message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
+    set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
+    set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
+    set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
+    set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
+    mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
+    mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
+    mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
+    mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
+
+    include(ExternalProject)
+    if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
+      ExternalProject_Add(mpi4win_build
+        URL     ${MPICH2_WIN64_DEVEL_URL}
+        URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
+        CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+        BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+    else()
+      ExternalProject_Add(mpi4win_build
+        URL     ${MPICH2_WIN32_DEVEL_URL}
+        URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
+        CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+        BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+    endif()
+
+    ExternalProject_get_property(mpi4win_build SOURCE_DIR)
+    file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
+    add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
+    set_target_properties(MPI::MPI_CXX PROPERTIES
+      IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
+      INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
+      INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+    add_dependencies(MPI::MPI_CXX mpi4win_build)
+
+    # set variables for status reporting at the end of CMake run
+    set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
+    set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+    set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
+  else()
+    find_package(MPI REQUIRED)
+    option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
+    if(LAMMPS_LONGLONG_TO_LONG)
+      target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
+    endif()
+  endif()
+  target_link_libraries(lammps INTERFACE MPI::MPI_CXX)
+else()
+  add_library(mpi_stubs INTERFACE)
+  target_include_directories(mpi_stubs INTERFACE $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
+  target_link_libraries(lammps INTERFACE mpi_stubs)
+endif()
+
+################################################################################
+# detect if we may enable OpenMP support by default
+set(BUILD_OMP_DEFAULT OFF)
+find_package(OpenMP QUIET)
+if(OpenMP_FOUND)
+  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
+  if(HAVE_OMP_H_INCLUDE)
+    set(BUILD_OMP_DEFAULT ON)
+  endif()
+endif()
+
+option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
+
+if(BUILD_OMP)
+  find_package(OpenMP REQUIRED)
+  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
+  if(NOT HAVE_OMP_H_INCLUDE)
+    message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
+  endif()
+
+  if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0)) OR
+      (CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR
+      ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
+      ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0)))
+    # GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
+    # Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
+    target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=4)
+  else()
+    target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=3)
+  endif()
+  target_link_libraries(lammps INTERFACE OpenMP::OpenMP_CXX)
+endif()
+
+################
+# integer size selection
+set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
+set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
+set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
+validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
+string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)
+target_compile_definitions(lammps INTERFACE -DLAMMPS_${LAMMPS_SIZES})
diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake
index c647c8873a..c553809ff1 100644
--- a/cmake/Modules/Packages/ML-PACE.cmake
+++ b/cmake/Modules/Packages/ML-PACE.cmake
@@ -32,5 +32,6 @@ target_include_directories(pace PUBLIC ${PACE_EVALUATOR_INCLUDE_DIR} ${YAML_CPP_
 
 
 target_link_libraries(pace PRIVATE yaml-cpp-pace)
-
-target_link_libraries(lammps PRIVATE pace)
+if(CMAKE_PROJECT_NAME STREQUAL "lammps")
+  target_link_libraries(lammps PRIVATE pace)
+endif()
diff --git a/examples/PACKAGES/pace/plugin/CMakeLists.txt b/examples/PACKAGES/pace/plugin/CMakeLists.txt
new file mode 100644
index 0000000000..f4068a03c9
--- /dev/null
+++ b/examples/PACKAGES/pace/plugin/CMakeLists.txt
@@ -0,0 +1,36 @@
+##########################################
+# CMake build system for plugin examples.
+# The is meant to be used as a template for plugins that are
+# distributed independent from the LAMMPS package.
+##########################################
+
+cmake_minimum_required(VERSION 3.10)
+
+project(paceplugin VERSION 1.0 LANGUAGES CXX)
+
+set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR})
+include(CheckIncludeFileCXX)
+include(LAMMPSInterfacePlugin)
+include(ML-PACE)
+
+##########################
+# building the plugins
+
+add_library(paceplugin MODULE paceplugin.cpp ${LAMMPS_SOURCE_DIR}/ML-PACE/pair_pace.cpp)
+target_link_libraries(paceplugin PRIVATE pace)
+target_link_libraries(paceplugin PRIVATE lammps)
+target_include_directories(paceplugin PRIVATE ${LAMMPS_SOURCE_DIR}/ML-PACE)
+set_target_properties(paceplugin PROPERTIES PREFIX "" SUFFIX ".so")
+
+# MacOS seems to need this
+if(CMAKE_SYSTEM_NAME STREQUAL Darwin)
+  set_target_properties(paceplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup")
+elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows")
+# tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers
+  set_target_properties(paceplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
+  if(CMAKE_CROSSCOMPILING)
+    set_target_properties(paceplugin  PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
+  endif()
+else()
+  set_target_properties(paceplugin PROPERTIES LINK_FLAGS "-rdynamic")
+endif()
diff --git a/examples/PACKAGES/pace/plugin/LAMMPSInterfacePlugin.cmake b/examples/PACKAGES/pace/plugin/LAMMPSInterfacePlugin.cmake
new file mode 120000
index 0000000000..2ac6d20a54
--- /dev/null
+++ b/examples/PACKAGES/pace/plugin/LAMMPSInterfacePlugin.cmake
@@ -0,0 +1 @@
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\ No newline at end of file
diff --git a/examples/PACKAGES/pace/plugin/ML-PACE.cmake b/examples/PACKAGES/pace/plugin/ML-PACE.cmake
new file mode 120000
index 0000000000..3990c0d334
--- /dev/null
+++ b/examples/PACKAGES/pace/plugin/ML-PACE.cmake
@@ -0,0 +1 @@
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\ No newline at end of file
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diff --git a/examples/PACKAGES/pace/plugin/lammps.ico b/examples/PACKAGES/pace/plugin/lammps.ico
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diff --git a/examples/PACKAGES/pace/plugin/paceplugin.cpp b/examples/PACKAGES/pace/plugin/paceplugin.cpp
new file mode 100644
index 0000000000..adf1c168f9
--- /dev/null
+++ b/examples/PACKAGES/pace/plugin/paceplugin.cpp
@@ -0,0 +1,28 @@
+
+#include "lammpsplugin.h"
+#include "version.h"
+
+#include "pair_pace.h"
+
+using namespace LAMMPS_NS;
+
+static Pair *pair_pace_creator(LAMMPS *lmp)
+{
+  return new PairPACE(lmp);
+}
+
+extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
+{
+  lammpsplugin_t plugin;
+  lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
+
+  // register pace pair style
+  plugin.version = LAMMPS_VERSION;
+  plugin.style = "pair";
+  plugin.name = "pace";
+  plugin.info = "PACE plugin pair style v1.0";
+  plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)";
+  plugin.creator.v1 = (lammpsplugin_factory1 *) &pair_pace_creator;
+  plugin.handle = handle;
+  (*register_plugin)(&plugin, lmp);
+}
diff --git a/examples/PACKAGES/pace/plugin/paceplugin.nsis b/examples/PACKAGES/pace/plugin/paceplugin.nsis
new file mode 100644
index 0000000000..de8d1d8478
--- /dev/null
+++ b/examples/PACKAGES/pace/plugin/paceplugin.nsis
@@ -0,0 +1,157 @@
+#!Nsis Installer Command Script
+#
+# The following external defines are recognized:
+# ${VERSION} = YYYYMMDD
+
+!include "MUI2.nsh"
+!include "FileFunc.nsh"
+
+!define MUI_ICON "lammps.ico"
+!define MUI_UNICON "lammps.ico"
+!define MUI_HEADERIMAGE
+!define MUI_HEADERIMAGE_BITMAP "lammps-text-logo-wide.bmp"
+!define MUI_HEADERIMAGE_RIGHT
+
+Unicode true
+XPStyle on
+
+!include "LogicLib.nsh"
+!addplugindir "envvar/Plugins/x86-unicode"
+!include "x64.nsh"
+
+RequestExecutionLevel user
+
+!macro VerifyUserIsAdmin
+UserInfo::GetAccountType
+pop $0
+${If} $0 != "admin"
+  messageBox mb_iconstop "Administrator rights required!"
+  setErrorLevel 740 ;ERROR_ELEVATION_REQUIRED
+  quit
+${EndIf}
+!macroend
+
+!define PACEPLUGIN "LAMMPS ML-PACE Plugin ${VERSION}"
+OutFile "LAMMPS-ML-PACE-plugin-${VERSION}.exe"
+
+Name "${PACEPLUGIN}"
+InstallDir "$LOCALAPPDATA\${PACEPLUGIN}"
+
+ShowInstDetails show
+ShowUninstDetails show
+SetCompressor lzma
+
+!define MUI_ABORTWARNING
+
+!insertmacro MUI_PAGE_DIRECTORY
+!insertmacro MUI_PAGE_INSTFILES
+
+!insertmacro MUI_UNPAGE_CONFIRM
+!insertmacro MUI_UNPAGE_INSTFILES
+
+!insertmacro MUI_LANGUAGE "English"
+
+function .onInit
+  # Determine if LAMMPS was already installed and check whether it was in 32-bit
+  # or 64-bit. Then look up path to uninstaller and offer to uninstall or quit
+  SetRegView 32
+  ReadRegDWORD $0 HKCU "Software\LAMMPS-ML-PACE" "Bits"
+  SetRegView LastUsed
+  ${If} $0 == "32"
+    SetRegView 32
+  ${ElseIf} $0 == "64"
+    SetRegView 64
+  ${Else}
+    SetRegView 64
+  ${EndIf}
+  ClearErrors
+  ReadRegStr $R0 HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" "UninstallString"
+  SetRegView LastUsed
+  ${If} ${Errors}
+    DetailPrint "LAMMPS ML-PACE plugin not (yet) installed"
+  ${Else}
+    MessageBox MB_YESNO "LAMMPS ML-PACE plugin ($0 bit) is already installed. Uninstall existing version?" /SD IDYES IDNO Quit
+      Pop $R1
+      StrCmp $R1 2 Quit +1
+      Exec $R0
+    Quit:
+      Quit
+  ${EndIf}
+  setShellVarContext all
+functionEnd
+
+Section "${PACEPLUGIN}" SecPaceplugin
+  SectionIn RO
+  # Write LAMMPS installation bitness marker. Always use 32-bit registry view
+  SetRegView 32
+  IntFmt $0 "0x%08X" 64
+  WriteRegDWORD HKCU "Software\LAMMPS-ML-PACE" "Bits" $0
+
+  # Switch to "native" registry view
+  SetRegView 64
+  SetShellVarContext current
+
+  SetOutPath "$INSTDIR"
+  File lammps.ico
+  File paceplugin.so
+
+  # Register Application and its uninstaller
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "DisplayName" "${PACEPLUGIN}"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "Publisher" "The LAMMPS and PACE Developers"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "URLInfoAbout" "lammps.org"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "DisplayIcon" "$INSTDIR\lammps.ico"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "DisplayVersion" "${VERSION}"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "InstallLocation" "$INSTDIR"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "UninstallString" "$\"$INSTDIR\uninstall.exe$\""
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "QuietUninstallString" "$\"$INSTDIR\uninstall.exe$\" /S"
+
+  ${GetSize} "$INSTDIR" "/S=0K" $0 $1 $2
+  IntFmt $0 "0x%08X" $0
+  WriteRegDWORD HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "EstimatedSize" "$0"
+
+  # update path variables
+  EnVar::SetHKCU
+  # add to LAMMPS plugin search path
+  EnVar::AddValue "LAMMPS_PLUGIN_PATH" "$INSTDIR"
+
+  WriteUninstaller "$INSTDIR\Uninstall.exe"
+SectionEnd
+
+function un.onInit
+  SetShellVarContext current
+functionEnd
+
+Section "Uninstall"
+  # remove LAMMPS bitness/installation indicator always in 32-bit registry view
+  SetRegView 32
+  DeleteRegKey HKCU "Software\LAMMPS-ML-PACE"
+
+  # unregister extension, and uninstall info
+  SetRegView 64
+  SetShellVarContext current
+  # unregister installation
+  DeleteRegKey HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE"
+
+  # update path variables
+  EnVar::SetHKCU
+  # remove entry from LAMMPS plugin search path
+  EnVar::DeleteValue "LAMMPS_PLUGIN_PATH" "$INSTDIR"
+
+  Delete /REBOOTOK "$INSTDIR\paceplugin.so"
+  Delete /REBOOTOK "$INSTDIR\Uninstall.exe"
+  Delete /REBOOTOK "$INSTDIR\lammps.ico"
+  RMDir /REBOOTOK "$INSTDIR"
+SectionEnd
+
+# Local Variables:
+# mode: sh
+# End:
diff --git a/examples/kim/plugin/CMakeLists.txt b/examples/kim/plugin/CMakeLists.txt
index 851f4db607..78d117469d 100644
--- a/examples/kim/plugin/CMakeLists.txt
+++ b/examples/kim/plugin/CMakeLists.txt
@@ -6,51 +6,11 @@
 
 cmake_minimum_required(VERSION 3.10)
 
-# enforce out-of-source build
-if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR})
-  message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. "
-    "Please remove CMakeCache.txt and CMakeFiles first.")
-endif()
-
 project(kimplugin VERSION 1.0 LANGUAGES CXX)
 
-set(LAMMPS_SOURCE_DIR ""  CACHE PATH "Location of LAMMPS sources folder")
-if(NOT LAMMPS_SOURCE_DIR)
-  message(FATAL_ERROR "Must set LAMMPS_SOURCE_DIR")
-endif()
-
-# by default, install into $HOME/.local (not /usr/local),
-# so that no root access (and sudo) is needed
-if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
-  set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
-endif()
-
-# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
-# and prints lots of pointless warnings about "unsafe" functions
-if(MSVC)
-  if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
-    add_compile_options(/Zc:__cplusplus)
-    add_compile_options(/wd4244)
-    add_compile_options(/wd4267)
-    if(LAMMPS_EXCEPTIONS)
-      add_compile_options(/EHsc)
-    endif()
-  endif()
-  add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
-endif()
-
-# C++11 is required
-set(CMAKE_CXX_STANDARD 11)
-set(CMAKE_CXX_STANDARD_REQUIRED ON)
-
-# Need -restrict with Intel compilers
-if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
-  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
-endif()
-
 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR})
 include(CheckIncludeFileCXX)
-include(LAMMPSInterfaceCXX)
+include(LAMMPSInterfacePlugin)
 
 ##########################
 # building the plugins
@@ -95,9 +55,9 @@ if(CMAKE_SYSTEM_NAME STREQUAL Darwin)
   set_target_properties(kimplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup")
 elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows")
 # tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers
-  set_target_properties(kimplugin.so PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
+  set_target_properties(kimplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
   if(CMAKE_CROSSCOMPILING)
-    set_target_properties(kimplugin  PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
+    set_target_properties(kimplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
   endif()
 else()
   set_target_properties(kimplugin PROPERTIES LINK_FLAGS "-rdynamic")
diff --git a/examples/kim/plugin/LAMMPSInterfaceCXX.cmake b/examples/kim/plugin/LAMMPSInterfaceCXX.cmake
deleted file mode 100644
index dfbd77e28a..0000000000
--- a/examples/kim/plugin/LAMMPSInterfaceCXX.cmake
+++ /dev/null
@@ -1,88 +0,0 @@
-# Cmake script code to define the LAMMPS C++ interface
-# settings required for building LAMMPS plugins
-
-################################################################################
-# helper function
-function(validate_option name values)
-  string(TOLOWER ${${name}} needle_lower)
-  string(TOUPPER ${${name}} needle_upper)
-  list(FIND ${values} ${needle_lower} IDX_LOWER)
-  list(FIND ${values} ${needle_upper} IDX_UPPER)
-  if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0)
-    list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}})
-    message(FATAL_ERROR "\n########################################################################\n"
-      "Invalid value '${${name}}' for option ${name}\n"
-      "\n"
-      "Possible values are:\n"
-      "${POSSIBLE_VALUE_LIST}"
-      "########################################################################")
-  endif()
-endfunction(validate_option)
-
-#################################################################################
-# LAMMPS C++ interface. We only need the header related parts.
-add_library(lammps INTERFACE)
-target_include_directories(lammps INTERFACE ${LAMMPS_SOURCE_DIR})
-if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
-  target_link_libraries(lammps INTERFACE ${CMAKE_BINARY_DIR}/../liblammps.dll.a)
-endif()
-################################################################################
-# MPI configuration
-if(NOT CMAKE_CROSSCOMPILING)
-  set(MPI_CXX_SKIP_MPICXX TRUE)
-  find_package(MPI QUIET)
-  option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
-else()
-  option(BUILD_MPI "Build MPI version" OFF)
-endif()
-
-if(BUILD_MPI)
-  find_package(MPI REQUIRED)
-  option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
-  if(LAMMPS_LONGLONG_TO_LONG)
-    target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
-  endif()
-  target_link_libraries(lammps INTERFACE MPI::MPI_CXX)
-else()
-  target_include_directories(lammps INTERFACE "${LAMMPS_SOURCE_DIR}/STUBS")
-endif()
-
-set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
-set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
-set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
-validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
-string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)
-target_compile_definitions(lammps INTERFACE -DLAMMPS_${LAMMPS_SIZES})
-
-################################################################################
-# detect if we may enable OpenMP support by default
-set(BUILD_OMP_DEFAULT OFF)
-find_package(OpenMP QUIET)
-if(OpenMP_FOUND)
-  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
-  if(HAVE_OMP_H_INCLUDE)
-    set(BUILD_OMP_DEFAULT ON)
-  endif()
-endif()
-
-option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
-
-if(BUILD_OMP)
-  find_package(OpenMP REQUIRED)
-  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
-  if(NOT HAVE_OMP_H_INCLUDE)
-    message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
-  endif()
-
-  if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0)) OR
-      (CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR
-      ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
-      ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0)))
-    # GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
-    # Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
-    target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=4)
-  else()
-    target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=3)
-  endif()
-  target_link_libraries(lammps INTERFACE OpenMP::OpenMP_CXX)
-endif()
diff --git a/examples/kim/plugin/LAMMPSInterfacePlugin.cmake b/examples/kim/plugin/LAMMPSInterfacePlugin.cmake
new file mode 120000
index 0000000000..2b78a6ebcc
--- /dev/null
+++ b/examples/kim/plugin/LAMMPSInterfacePlugin.cmake
@@ -0,0 +1 @@
+../../../cmake/Modules/LAMMPSInterfacePlugin.cmake
\ No newline at end of file

From 3af9546b94319242394e76954a5f9cacc2d5f73d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 Jun 2022 11:49:33 -0400
Subject: [PATCH 311/585] provide README files with pointers to the developer
 info for plugins

also add a paragraph with information about the ML-PACE plugin to the
plugin developer info docs.
---
 doc/src/Developer_plugins.rst               | 29 ++++++++++++++++-----
 doc/utils/sphinx-config/false_positives.txt |  3 +++
 examples/PACKAGES/pace/plugin/README.txt    |  2 ++
 examples/kim/plugin/README.txt              |  2 ++
 4 files changed, 30 insertions(+), 6 deletions(-)
 create mode 100644 examples/PACKAGES/pace/plugin/README.txt
 create mode 100644 examples/kim/plugin/README.txt

diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst
index 9bf52801a7..36fdd010b3 100644
--- a/doc/src/Developer_plugins.rst
+++ b/doc/src/Developer_plugins.rst
@@ -276,10 +276,27 @@ Compilation of the plugin can be managed via both, CMake or traditional
 GNU makefiles.  Some examples that can be used as a template are in the
 ``examples/plugins`` folder.  The CMake script code has some small
 adjustments to allow building the plugins for running unit tests with
-them. Another example that converts the KIM package into a plugin can be
-found in the ``examples/kim/plugin`` folder.  No changes to the sources
-of the KIM package themselves are needed; only the plugin interface and
-loader code needs to be added.  This example only supports building with
-CMake, but is probably a more typical example. To compile you need to
-run CMake with -DLAMMPS_SOURCE_DIR=<path/to/lammps/src/folder>.  Other
+them.
+
+Another example that converts the KIM package into a plugin can be found
+in the ``examples/kim/plugin`` folder.  No changes to the sources of the
+KIM package themselves are needed; only the plugin interface and loader
+code needs to be added.  This example only supports building with CMake,
+but is probably a more typical example. To compile you need to run CMake
+with -DLAMMPS_SOURCE_DIR=<path/to/lammps/src/folder>.  Other
 configuration setting are identical to those for compiling LAMMPS.
+
+A second example for a plugin from a package is in the
+``examples/PACKAGES/pace/plugin`` folder that will create a plugin from
+the ML-PACE package.  In this case the bulk of the code is in a static
+external library that is being downloaded and compiled first and then
+combined with the pair style wrapper and the plugin loader.  This
+example also contains a NSIS script that can be used to create an
+Installer package for Windows (the mutual licensing terms of the
+external library and LAMMPS conflict when distributing binaries, so the
+ML-PACE package cannot be linked statically, but the LAMMPS headers
+required to build the plugin are also available under a less restrictive
+license).  This will automatically set the required environment variable
+and launching a (compatible) LAMMPS binary will load and register the
+plugin and the ML-PACE package can then be used as it was linked into
+LAMMPS.
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 836dc4efa8..0912a63352 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2369,6 +2369,9 @@ Nord
 norder
 Nordlund
 normals
+normx
+normy
+normz
 Noskov
 noslip
 noticable
diff --git a/examples/PACKAGES/pace/plugin/README.txt b/examples/PACKAGES/pace/plugin/README.txt
new file mode 100644
index 0000000000..85490c3f6c
--- /dev/null
+++ b/examples/PACKAGES/pace/plugin/README.txt
@@ -0,0 +1,2 @@
+This folder contains a loader and support files to build the ML-PACE package as plugin.
+For more information please see: https://docs.lammps.org/Developer_plugins.html
diff --git a/examples/kim/plugin/README.txt b/examples/kim/plugin/README.txt
new file mode 100644
index 0000000000..eecc6cc7b4
--- /dev/null
+++ b/examples/kim/plugin/README.txt
@@ -0,0 +1,2 @@
+This folder contains a loader and support files to build the KIM package as plugin.
+For more information please see: https://docs.lammps.org/Developer_plugins.html

From b0d2cc305226a109328e16ab58efc4970a4b991f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 Jun 2022 19:23:32 -0400
Subject: [PATCH 312/585] we can build a plugin instead

---
 cmake/presets/mingw-cross.cmake | 1 -
 1 file changed, 1 deletion(-)

diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake
index 29de394b8e..13cfee9018 100644
--- a/cmake/presets/mingw-cross.cmake
+++ b/cmake/presets/mingw-cross.cmake
@@ -46,7 +46,6 @@ set(WIN_PACKAGES
   MISC
   ML-HDNNP
   ML-IAP
-  ML-PACE
   ML-RANN
   ML-SNAP
   MOFFF

From b338781f8842b21a3ebc0e363d292b4d3f51089c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 5 Jun 2022 06:52:15 -0400
Subject: [PATCH 313/585] cosmetic

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

diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp
index 0adabe5eae..0a20e7adf3 100644
--- a/src/MC/fix_widom.cpp
+++ b/src/MC/fix_widom.cpp
@@ -273,7 +273,7 @@ void FixWidom::init()
 
   triclinic = domain->triclinic;
 
-  ave_widom_chemical_potential = 0;
+  ave_widom_chemical_potential = 0.0;
 
   if (region) volume = region_volume;
   else volume = domain->xprd * domain->yprd * domain->zprd;

From dcbc5256fa9e037ef6469f1f3c039d9aaa6c3385 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 5 Jun 2022 12:30:27 -0400
Subject: [PATCH 314/585] additional OpenMP suppressions for newer GCC

---
 tools/valgrind/OpenMP.supp | 28 ++++++++++++++++++++++++++++
 1 file changed, 28 insertions(+)

diff --git a/tools/valgrind/OpenMP.supp b/tools/valgrind/OpenMP.supp
index e1870e668c..15531fa8ec 100644
--- a/tools/valgrind/OpenMP.supp
+++ b/tools/valgrind/OpenMP.supp
@@ -134,3 +134,31 @@
    fun:GOMP_parallel
    obj:*
 }
+{
+   OpnMP_open_part1
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:malloc
+   ...
+   fun:openaux
+   ...
+   fun:dl_open_worker_begin
+   ...
+   fun:dl_open_worker
+   ...
+   fun:_dl_open
+}
+{
+   OpnMP_open_part2
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:calloc
+   ...
+   fun:openaux
+   ...
+   fun:dl_open_worker_begin
+   ...
+   fun:dl_open_worker
+   ...
+   fun:_dl_open
+}

From 8f773be2d6c698900ddcd6f063433dd76aaa9ed9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 6 Jun 2022 15:01:25 -0400
Subject: [PATCH 315/585] must open files for xtc dump in binary mode

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

diff --git a/src/EXTRA-DUMP/dump_xtc.cpp b/src/EXTRA-DUMP/dump_xtc.cpp
index 3c5be6b9be..8e0bb4a0d7 100644
--- a/src/EXTRA-DUMP/dump_xtc.cpp
+++ b/src/EXTRA-DUMP/dump_xtc.cpp
@@ -433,10 +433,10 @@ int xdropen(XDR *xdrs, const char *filename, const char *type)
     return 0;
   }
   if (*type == 'w' || *type == 'W') {
-    type = (char *) "w+";
+    type = (char *) "wb+";
     lmode = XDR_ENCODE;
   } else {
-    type = (char *) "r";
+    type = (char *) "rb";
     lmode = XDR_DECODE;
   }
   xdrfiles[xdrid] = fopen(filename, type);

From ce646a38596be468f4007ca3863c09ae79910d4e Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Mon, 6 Jun 2022 15:26:52 -0600
Subject: [PATCH 316/585] Working derivative extraction.

---
 examples/mliap/Ta06A.mliap.pytorch.model.pt | Bin 0 -> 2087 bytes
 python/lammps/mliap/__init__.py             |   2 +-
 src/ML-SNAP/compute_snap.cpp                | 178 ++++++++++----------
 src/ML-SNAP/compute_snapneigh.cpp           |  66 +++++---
 4 files changed, 137 insertions(+), 109 deletions(-)
 create mode 100644 examples/mliap/Ta06A.mliap.pytorch.model.pt

diff --git a/examples/mliap/Ta06A.mliap.pytorch.model.pt b/examples/mliap/Ta06A.mliap.pytorch.model.pt
new file mode 100644
index 0000000000000000000000000000000000000000..fc2e10398ec6fae4978e37c11ac899615096ef7d
GIT binary patch
literal 2087
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ta3)qR>5>LS#^U<BwWU5MjTsMYM_M5@XMQP)v^*b^Y)X@`716hJ{{@HsT2uf4

literal 0
HcmV?d00001

diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
index bbb5bb51a5..57a9eadd7e 100644
--- a/python/lammps/mliap/__init__.py
+++ b/python/lammps/mliap/__init__.py
@@ -5,7 +5,7 @@
 import sysconfig
 import ctypes
 #library = sysconfig.get_config_vars('INSTSONAME')[0]
-library="/usr/local/Cellar/python@3.10/3.10.2/Frameworks/Python.framework/Versions/3.10/Python"
+library="/usr/local/Cellar/python@3.10/3.10.4/Frameworks/Python.framework/Versions/3.10/Python"
 try:
     pylib = ctypes.CDLL(library)
 except OSError as e:
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index d0e4d67578..be06df4b68 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -82,7 +82,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   memory->create(cutsq,ntypes+1,ntypes+1,"snap:cutsq");
   for (int i = 1; i <= ntypes; i++) {
     cut = 2.0*radelem[i]*rcutfac;
-    printf("cut: %f\n", cut);
+    //printf("cut: %f\n", cut);
     if (cut > cutmax) cutmax = cut;
     cutsq[i][i] = cut*cut;
     for (int j = i+1; j <= ntypes; j++) {
@@ -204,7 +204,8 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   //size_array_rows = bik_rows+ndims_force*natoms+ndims_virial;
   dbirj_rows = ndims_force*natoms;
   size_array_rows = bik_rows+dbirj_rows+ndims_virial;
-  size_array_cols = nperdim*atom->ntypes+1;
+  if (dbirjflag) size_array_cols = nperdim;
+  else size_array_cols = nperdim*atom->ntypes+1;
   lastcol = size_array_cols-1;
 
   ndims_peratom = ndims_force;
@@ -217,6 +218,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeSnap::~ComputeSnap()
 {
+
   memory->destroy(snap);
   memory->destroy(snapall);
   memory->destroy(snap_peratom);
@@ -233,12 +235,18 @@ ComputeSnap::~ComputeSnap()
   }
 
   if (dbirjflag){
-    printf("dbirj_rows: %d\n", dbirj_rows);
+    //printf("dbirj_rows: %d\n", dbirj_rows);
+    //printf("----- destroy dbirj\n");
     memory->destroy(dbirj);
+    //printf("----- 1-1-1-1-1-1\n");
     memory->destroy(nneighs);
+    //printf("----- 2-1-1-1-1-1\n");
     memory->destroy(neighsum);
+    //printf("----- 3-1-1-1-1-1\n");
     memory->destroy(icounter);
+    //printf("----- 4-1-1-1-1-1\n");
     memory->destroy(dbiri);
+    //printf("----- 5-1-1-1-1-1\n");
   }
 }
 
@@ -263,7 +271,8 @@ void ComputeSnap::init()
   snaptr->init();
 
   // allocate memory for global array
-  printf("----- dbirjflag: %d\n", dbirjflag);
+
+  //printf("----- dbirjflag: %d\n", dbirjflag);
   memory->create(snap,size_array_rows,size_array_cols,
                  "snap:snap");
   memory->create(snapall,size_array_rows,size_array_cols,
@@ -279,7 +288,6 @@ void ComputeSnap::init()
   c_pe = modify->compute[ipe];
 
   // add compute for reference virial tensor
-
   std::string id_virial = std::string("snap_press");
   std::string pcmd = id_virial + " all pressure NULL virial";
   modify->add_compute(pcmd);
@@ -304,13 +312,17 @@ void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
 void ComputeSnap::compute_array()
 {
 
+  //printf(" -----2 dbirjflag: %d\n", dbirjflag);
   if (dbirjflag){
-    printf("----- dbirjflag true.\n");
+    //printf("----- dbirjflag true.\n");
     get_dbirj_length();
-    printf("----- got dbirj_length\n");
+    //printf("----- got dbirj_length\n");
   }
+  //else{
+  //  printf("----- dbirjflag false.\n");
+  //}
 
-  printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
+  //printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
   //else{
   int ntotal = atom->nlocal + atom->nghost;
 
@@ -325,7 +337,7 @@ void ComputeSnap::compute_array()
                    "snap:snap_peratom");
   }
   // clear global array
-  printf("size_array_rows: %d\n", size_array_rows);
+  //printf("size_array_rows: %d\n", size_array_rows);
   for (int irow = 0; irow < size_array_rows; irow++){
     for (int icoeff = 0; icoeff < size_array_cols; icoeff++){
       //printf("%d %d\n", irow, icoeff);
@@ -361,7 +373,7 @@ void ComputeSnap::compute_array()
   for (int ii = 0; ii < inum; ii++) {
     int irow = 0;
     if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
-    printf("----- i, itag: %d %d\n", ilist[ii] & NEIGHMASK, atom->tag[ilist[ii]]);
+    //printf("----- i, itag: %d %d\n", ilist[ii] & NEIGHMASK, atom->tag[ilist[ii]]);
     const int i = ilist[ii];
     //printf("----- ii, i: %d %d\n", ii, i);
     //printf("----- mask[i] groupbit: %d %d\n", mask[i], groupbit);
@@ -439,7 +451,7 @@ void ComputeSnap::compute_array()
       I think it only needs neighbor info, and then it goes from there.
       */
       //printf("----- Derivative loop - looping over neighbors j.\n");
-      printf("-----   ninside: %d\n", ninside); // numneighs of I within cutoff
+      //printf("-----   ninside: %d\n", ninside); // numneighs of I within cutoff
       for (int jj = 0; jj < ninside; jj++) {
         //printf("-----   jj: %d\n", jj);
         const int j = snaptr->inside[jj];
@@ -456,7 +468,7 @@ void ComputeSnap::compute_array()
         //icounter[atom->tag[j]-1] += 1;
         if (dbirjflag){
           dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
-          printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
+          //printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
           icounter[atom->tag[j]-1] += 1;
         }
         //int dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
@@ -522,6 +534,7 @@ void ComputeSnap::compute_array()
             dbiri[3*(atom->tag[i]-1)+2][icoeff] -= snaptr->dblist[icoeff][2];
           }
 
+
         }
 
         if (quadraticflag) {
@@ -579,10 +592,13 @@ void ComputeSnap::compute_array()
       //printf("----- Accumulate Bi.\n");
 
       // linear contributions
-
-      int k = typeoffset_global;
-      for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+      int k;
+      if (dbirjflag) k = 0;
+      else k = typeoffset_global;
+      for (int icoeff = 0; icoeff < ncoeff; icoeff++){
+        //printf("----- %d %f\n", icoeff, snaptr->blist[icoeff]);
         snap[irow][k++] += snaptr->blist[icoeff];
+      }
 
       // quadratic contributions
 
@@ -601,8 +617,8 @@ void ComputeSnap::compute_array()
     numneigh_sum += ninside;
   } // for (int ii = 0; ii < inum; ii++)
 
-  printf("----- bik_rows: %d\n", bik_rows);
-  printf("----- bikflag: %d\n", bikflag);
+  //printf("----- bik_rows: %d\n", bik_rows);
+  //printf("----- bikflag: %d\n", bikflag);
 
   // Check icounter.
   /*
@@ -615,16 +631,19 @@ void ComputeSnap::compute_array()
   */
 
   // Sum all the derivatives we calculated to check usual compute snap output.
+  /*
   if (dbirjflag){
     fh_d = fopen("DEBUG", "w");
     int row_indx=0;
+    double sum;
     for (int ii=0; ii<inum; ii++){
+      printf("ii: %d\n", ii);
       for (int a=0; a<3; a++){
         for (int k=0; k<ncoeff; k++){
           //double sumx = 0.0;
           //double sumy = 0.0;
           //double sumz = 0.0;
-          double sum=0.0;
+          sum=0.0;
           for (int jj=0; jj<nneighs[ii]; jj++){
             row_indx=3*neighsum[ii]+3*jj;
             //sumx+=dbirj[row_indx+a][k];
@@ -636,99 +655,70 @@ void ComputeSnap::compute_array()
           //sumx+=dbiri[3*ii+0][k];
           //sumy+=dbiri[3*ii+1][k];
           //sumz+=dbiri[3*ii+2][k];
+
           sum+=dbiri[3*ii+a][k];
+
           //printf("%d %f %f %f\n", ii, sumx, sumy, sumz);
           fprintf(fh_d, "%f ", sum);
         }
         fprintf(fh_d, "\n");
 
       }
-      /*
-      for (int k=0; k<ncoeff; k++){
-        double sumx = 0.0;
-        double sumy = 0.0;
-        double sumz = 0.0;
-        for (int jj=0; jj<nneighs[ii]; jj++){
-          row_indx=3*neighsum[ii]+3*jj;
-          sumx+=dbirj[row_indx+0][k];
-          sumy+=dbirj[row_indx+1][k];
-          sumz+=dbirj[row_indx+2][k];
-        }
-        // Add dBi/dRi
-        sumx+=dbiri[3*ii+0][k];
-        sumy+=dbiri[3*ii+1][k];
-        sumz+=dbiri[3*ii+2][k];
-        printf("%d %f %f %f\n", ii, sumx, sumy, sumz);
-      }
-      */
-      /*
-      double sumx = 0.0;
-      double sumy = 0.0;
-      double sumz = 0.0;
-      for (int jj=0; jj<nneighs[ii]; jj++){
-        row_indx=3*neighsum[ii]+3*jj;
-        sumx+=dbirj[row_indx+0][4];
-        sumy+=dbirj[row_indx+1][4];
-        sumz+=dbirj[row_indx+2][4];
-      }
-      // Add dBi/dRi
-      sumx+=dbiri[3*ii+0][4];
-      sumy+=dbiri[3*ii+1][4];
-      sumz+=dbiri[3*ii+2][4];
-      printf("%d %f %f %f\n", ii, sumx, sumy, sumz);
-      */
     }
     fclose(fh_d);
   }
+  */
 
   if (dbirjflag){
 
+    //printf(" Accumulate to global array.\n");
     //printf("ntypes: %d\n", atom->ntypes);
     //for (int itype = 0; itype < atom->ntypes; itype++) {
+    int dbiri_indx;
+    int irow;
     for (int itype=0; itype<1; itype++){
       const int typeoffset_local = ndims_peratom*nperdim*itype;
       const int typeoffset_global = nperdim*itype;
       //printf("----- nperdim: %d\n", nperdim);
-      /*nperdim = ncoeff set previsouly*/
       for (int icoeff = 0; icoeff < nperdim; icoeff++) {
         //printf("-----   icoeff: %d\n", icoeff);
+        dbiri_indx=0;
         for (int i = 0; i < atom->nlocal; i++) {
             //printf("i: %d\n", i);
 
-
+            //int dbiri_indx = 0;
+            //int irow;
             for (int jj=0; jj<nneighs[i]; jj++){
               //printf("  jj: %d\n", jj);
               int dbirj_row_indx = 3*neighsum[atom->tag[i]-1] + 3*jj;
-              int irow = dbirj_row_indx+bik_rows;
+              int snap_row_indx = 3*neighsum[atom->tag[i]-1] + 3*(atom->tag[i]-1) + 3*jj;
+              //printf("snap_row_indx: %d\n", snap_row_indx);
+              //int irow = dbirj_row_indx+bik_rows;
+              irow = snap_row_indx + bik_rows;
               //printf("  row_indx, irow: %d %d\n", dbirj_row_indx, irow);
               snap[irow++][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+0][icoeff];
               //printf("    irow: %d\n", irow);
               snap[irow++][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+1][icoeff];
               //printf("    irow: %d\n", irow);
               snap[irow][icoeff+typeoffset_global]   += dbirj[dbirj_row_indx+2][icoeff];
+              dbiri_indx = dbiri_indx+3;
             }
+            // Put dBi/dRi at end of each dBj/dRi chunk.
+            //int dbiri_row_indx;
+            irow = dbiri_indx + bik_rows;
+            //printf("dbiri_indx: %d\n", dbiri_indx);
+            //printf("dbiri: %f %f %f\n", dbiri[3*i+0][icoeff], dbiri[3*i+1][icoeff], dbiri[3*i+2][icoeff]);
+            snap[irow++][icoeff+typeoffset_global] += dbiri[3*i+0][icoeff];
+            //printf("    irow: %d\n", irow);
+            snap[irow++][icoeff+typeoffset_global] += dbiri[3*i+1][icoeff];
+            //printf("    irow: %d\n", irow);
+            snap[irow][icoeff+typeoffset_global]   += dbiri[3*i+2][icoeff];
 
-
-            //int dbirj_row_indx = 3*neighsum[atom->tag[i]-1] + 3*icounter[atom->tag[i]-1];
-            //printf("  row_indx: %d\n", dbirj_row_indx);
-
-          /*
-          double *snadi = snap_peratom[i]+typeoffset_local;
-          int iglobal = atom->tag[i];
-          if (icoeff==4){
-            if ( (snadi[icoeff] != 0.0) || (snadi[icoeff+yoffset] != 0.0) || (snadi[icoeff+zoffset] != 0.0) ){
-              //printf("%d %d %f %f %f\n", i, iglobal, snadi[icoeff], snadi[icoeff+yoffset], snadi[icoeff+zoffset]);
-            }
-          }
-          int irow = 3*(iglobal-1)+bik_rows;
-          //printf("-----     snadi[icoeff]: %f\n", snadi[icoeff]);
-          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff];
-          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
-          snap[irow][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
-          */
+            dbiri_indx = dbiri_indx+3;
         }
       }
     }
+    //printf(" Accumulated to global array.\n");
 
   }
 
@@ -784,22 +774,26 @@ void ComputeSnap::compute_array()
 
   // accumulate bispectrum virial contributions to global array
 
-  dbdotr_compute();
+  //dbdotr_compute();
 
   // sum up over all processes
-printf("`-`-`-` snap[50][6]: %f\n", snap[50][6]);
-printf("`-`-`-` snapall[50][6]: %f\n", snapall[50][6]);
   MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
   // assign energy to last column
-  for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
-  int irow = 0;
-  double reference_energy = c_pe->compute_scalar();
-  snapall[irow][lastcol] = reference_energy;
+  if (dbirjflag){
+
+  }
+  else{
+    for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
+    int irow = 0;
+    double reference_energy = c_pe->compute_scalar();
+    snapall[irow][lastcol] = reference_energy;
+  }
 
   // assign virial stress to last column
   // switch to Voigt notation
 
   c_virial->compute_vector();
+  /*
   irow += 3*natoms+bik_rows;
   snapall[irow++][lastcol] = c_virial->vector[0];
   snapall[irow++][lastcol] = c_virial->vector[1];
@@ -807,10 +801,9 @@ printf("`-`-`-` snapall[50][6]: %f\n", snapall[50][6]);
   snapall[irow++][lastcol] = c_virial->vector[5];
   snapall[irow++][lastcol] = c_virial->vector[4];
   snapall[irow][lastcol] = c_virial->vector[3];
+  */
 
   //}// else
-
-  printf("----- End of compute_array.\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -824,7 +817,7 @@ void ComputeSnap::dbdotr_compute()
 
   int irow0;
   if (dbirjflag){
-    irow0 = bik_rows+dbirj_rows;
+    irow0 = bik_rows+dbirj_rows+(3*natoms);
   }
   else{
     irow0 = bik_rows+ndims_force*natoms;
@@ -861,10 +854,11 @@ void ComputeSnap::dbdotr_compute()
 
 void ComputeSnap::get_dbirj_length()
 {
+
+  memory->destroy(snap);
+  memory->destroy(snapall);
   // invoke full neighbor list (will copy or build if necessary)
   neighbor->build_one(list);
-  //memory->destroy(snap);
-  //memory->destroy(snapall);
   dbirj_rows = 0;
   const int inum = list->inum;
   const int* const ilist = list->ilist;
@@ -877,8 +871,8 @@ void ComputeSnap::get_dbirj_length()
   memory->create(neighsum, inum, "snap:neighsum");
   memory->create(nneighs, inum, "snap:nneighs");
   memory->create(icounter, inum, "snap:icounter");
-  memory->create(dbiri, 3*inum,ncoeff, "snap:dbiri");
-  for (int ii=0; ii<inum; ii++){
+  memory->create(dbiri, 3*atom->nlocal,ncoeff, "snap:dbiri");
+  for (int ii=0; ii<3*atom->nlocal; ii++){
     for (int icoeff=0; icoeff<ncoeff; icoeff++){
       dbiri[ii][icoeff]=0.0;
     }
@@ -943,9 +937,17 @@ void ComputeSnap::get_dbirj_length()
     //printf("%d\n", neighsum[i]);
   }
 
+  //printf("----- dbirj_rows: %d\n", dbirj_rows);
+
   memory->create(dbirj, dbirj_rows, ncoeff, "snap:dbirj");
+  for (int i=0; i<dbirj_rows; i++){
+    for (int j=0; j<ncoeff; j++){
+      dbirj[i][j]=0.0;
+    }
+  }
   // Set size array rows which now depends on dbirj_rows.
-  size_array_rows = bik_rows+dbirj_rows+ndims_virial;
+  //size_array_rows = bik_rows+dbirj_rows+ndims_virial;
+  size_array_rows = bik_rows+dbirj_rows+ndims_virial+3*atom->nlocal; // Add 3*N for dBi/dRi
   //printf("----- dbirj_rows: %d\n", dbirj_rows);
   //printf("----- end of dbirj length.\n");
 
diff --git a/src/ML-SNAP/compute_snapneigh.cpp b/src/ML-SNAP/compute_snapneigh.cpp
index dd6146e154..eef18a93f4 100644
--- a/src/ML-SNAP/compute_snapneigh.cpp
+++ b/src/ML-SNAP/compute_snapneigh.cpp
@@ -82,7 +82,7 @@ ComputeSnapneigh::ComputeSnapneigh(LAMMPS *lmp, int narg, char **arg) :
   memory->create(cutsq,ntypes+1,ntypes+1,"snapneigh:cutsq");
   for (int i = 1; i <= ntypes; i++) {
     cut = 2.0*radelem[i]*rcutfac;
-    printf("cut: %f\n", cut);
+    //printf("cut: %f\n", cut);
     if (cut > cutmax) cutmax = cut;
     cutsq[i][i] = cut*cut;
     for (int j = i+1; j <= ntypes; j++) {
@@ -235,12 +235,12 @@ ComputeSnapneigh::~ComputeSnapneigh()
   }
 
   if (dbirjflag){
-    printf("dbirj_rows: %d\n", dbirj_rows);
-    memory->destroy(dbirj);
+    //printf("dbirj_rows: %d\n", dbirj_rows);
+    //memory->destroy(dbirj);
     memory->destroy(nneighs);
     memory->destroy(neighsum);
     memory->destroy(icounter);
-    memory->destroy(dbiri);
+    //memory->destroy(dbiri);
   }
 }
 
@@ -276,12 +276,12 @@ void ComputeSnapneigh::compute_array()
 {
 
   if (dbirjflag){
-    printf("----- dbirjflag true.\n");
+    //printf("----- dbirjflag true.\n");
     get_dbirj_length();
-    printf("----- got dbirj_length\n");
+    //printf("----- got dbirj_length\n");
   }
 
-  printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
+  //printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
   //else{
   int ntotal = atom->nlocal + atom->nghost;
 
@@ -306,6 +306,7 @@ void ComputeSnapneigh::compute_array()
   int ninside;
   int numneigh_sum = 0;
   int dbirj_row_indx;
+  int dbiri_indx=0;
   for (int ii = 0; ii < inum; ii++) {
     int irow = 0;
     if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
@@ -358,7 +359,10 @@ void ComputeSnapneigh::compute_array()
           jelem = map[jtype];
         if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
           if (dbirjflag){
-            dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
+            //dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
+            //dbirj_row_indx = 3*neighsum[atom->tag[i]-1] + 3*(atom->tag[i]-1) + 3*icounter[atom->tag[j]-1]; // 3*tagi is to leave space for dBi/dRi
+            dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] + 3*(atom->tag[j]-1); // THIS IS WRONG, SEE NEXT VAR.
+            //printf("--- %d %d %d %d\n", dbirj_row_indx, 3*neighsum[atom->tag[i]-1], 3*(atom->tag[i]-1), jj);
             //printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
             icounter[atom->tag[j]-1] += 1;
 
@@ -369,13 +373,32 @@ void ComputeSnapneigh::compute_array()
             neighs[dbirj_row_indx+0][1] = atom->tag[j];
             neighs[dbirj_row_indx+1][1] = atom->tag[j];
             neighs[dbirj_row_indx+2][1] = atom->tag[j];
+
+            neighs[dbirj_row_indx+0][2] = 0;
+            neighs[dbirj_row_indx+1][2] = 1;
+            neighs[dbirj_row_indx+2][2] = 2;
+
+            dbiri_indx = dbiri_indx+3;
           }
         }
       }
 
-      // for (int jj = 0; jj < ninside; jj++)
-      //printf("---- irow after jj loop: %d\n", irow);
+      //printf("--- dbiri_indx: %d\n", dbiri_indx);
+      // Put dBi/dRi in
 
+      neighs[dbiri_indx+0][0] = atom->tag[i];
+      neighs[dbiri_indx+1][0] = atom->tag[i];
+      neighs[dbiri_indx+2][0] = atom->tag[i];
+
+      neighs[dbiri_indx+0][1] = atom->tag[i];
+      neighs[dbiri_indx+1][1] = atom->tag[i];
+      neighs[dbiri_indx+2][1] = atom->tag[i];
+
+      neighs[dbiri_indx+0][2] = 0;
+      neighs[dbiri_indx+1][2] = 1;
+      neighs[dbiri_indx+2][2] = 2;
+
+      dbiri_indx = dbiri_indx+3;
     }
 
     numneigh_sum += ninside;
@@ -404,14 +427,14 @@ void ComputeSnapneigh::compute_array()
   snapall[irow][lastcol] = reference_energy;
   */
 
-
+  /*
   for (int i=0; i<dbirj_rows; i++){
     printf("----- %d: %f %f\n", i, array[i][0], array[i][1]);
   }
 
   //printf("vector[0]: %d\n", vector[0]);
   printf("----- End of compute snapneigh.\n");
-
+  */
 }
 
 /* ----------------------------------------------------------------------
@@ -431,15 +454,17 @@ void ComputeSnapneigh::get_dbirj_length()
   const int* const mask = atom->mask;
   double** const x = atom->x;
   //printf("----- inum: %d\n", inum);
-  memory->create(neighsum, inum, "snapneigh:neighsum");
-  memory->create(nneighs, inum, "snapneigh:nneighs");
-  memory->create(icounter, inum, "snapneigh:icounter");
-  memory->create(dbiri, 3*inum,ncoeff, "snapneigh:dbiri");
+  memory->create(neighsum, atom->nlocal, "snapneigh:neighsum");
+  memory->create(nneighs, atom->nlocal, "snapneigh:nneighs");
+  memory->create(icounter, atom->nlocal, "snapneigh:icounter");
+  //memory->create(dbiri, 3*inum,ncoeff, "snapneigh:dbiri");
+  /*
   for (int ii=0; ii<inum; ii++){
     for (int icoeff=0; icoeff<ncoeff; icoeff++){
       dbiri[ii][icoeff]=0.0;
     }
   }
+  */
   for (int ii = 0; ii < inum; ii++) {
     const int i = ilist[ii];
     if (mask[i] & groupbit) {
@@ -500,10 +525,11 @@ void ComputeSnapneigh::get_dbirj_length()
     //printf("%d\n", neighsum[i]);
   }
 
-  memory->create(dbirj, dbirj_rows, ncoeff, "snapneigh:dbirj");
-  memory->create(neighs, dbirj_rows, 2, "snapneigh:neighs");
-  size_array_rows = dbirj_rows;
-  size_array_cols = 2;
+  size_array_rows = dbirj_rows+(3*atom->nlocal);
+  size_array_cols = 3;
+  //memory->create(dbirj, dbirj_rows, ncoeff, "snapneigh:dbirj");
+  memory->create(neighs, size_array_rows, size_array_cols, "snapneigh:neighs");
+
   //vector = neighs;
   array = neighs;
   // Set size array rows which now depends on dbirj_rows.

From 5c68fe6e8154765772e7f3e81cafa7a389cca08c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 6 Jun 2022 15:15:47 -0700
Subject: [PATCH 317/585] Fix issues in compute ave/sphere/atom

---
 doc/src/compute_ave_sphere_atom.rst           |  6 ++--
 src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 31 ++++++++++++++++---
 src/EXTRA-COMPUTE/compute_ave_sphere_atom.h   |  2 +-
 src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 28 ++++++++++++++---
 src/KOKKOS/compute_ave_sphere_atom_kokkos.h   | 13 +++++---
 5 files changed, 62 insertions(+), 18 deletions(-)

diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst
index db04682865..0cf631a941 100644
--- a/doc/src/compute_ave_sphere_atom.rst
+++ b/doc/src/compute_ave_sphere_atom.rst
@@ -35,7 +35,7 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates the local density and temperature
+Define a computation that calculates the local mass density and temperature
 for each atom and neighbors inside a spherical cutoff.
 
 The optional keyword *cutoff* defines the distance cutoff
@@ -58,7 +58,7 @@ too frequently.
    interactions between atoms in the same bond, angle, or dihedral.  This
    is the default setting for the :doc:`special_bonds <special_bonds>`
    command, and means those pairwise interactions do not appear in the
-   neighbor list.  Because this fix uses the neighbor list, it also means
+   neighbor list.  Because this compute uses the neighbor list, it also means
    those pairs will not be included in the order parameter.  This
    difficulty can be circumvented by writing a dump file, and using the
    :doc:`rerun <rerun>` command to compute the order parameter for
@@ -77,7 +77,7 @@ too frequently.
 Output info
 """""""""""
 
-This compute calculates a per-atom array with two columns: density and temperature.
+This compute calculates a per-atom array with two columns: mass density and temperature.
 
 These values can be accessed by any command that uses per-atom values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
index 07803aca20..b63c5c2b07 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -15,6 +15,7 @@
 
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "math_const.h"
@@ -98,7 +99,10 @@ void ComputeAveSphereAtom::init()
   }
 
   cutsq = cutoff * cutoff;
-  sphere_vol = 4.0 / 3.0 * MY_PI * cutsq * cutoff;
+  if (domain->dimension == 3)
+    volume = 4.0 / 3.0 * MY_PI * cutsq * cutoff;
+  else
+    volume = MY_PI * cutsq;
 
   // need an occasional full neighbor list
 
@@ -152,12 +156,25 @@ void ComputeAveSphereAtom::compute_peratom()
 
   double **x = atom->x;
   double **v = atom->v;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int *type = atom->type;
   int *mask = atom->mask;
+  double massone_i,massone_j;
+  double totalmass = 0.0;
+
+  double adof = domain->dimension;
+  double mvv2e = force->mvv2e;
+  double mv2d = force->mv2d;
+  double boltz = force->boltz;
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
 
     if (mask[i] & groupbit) {
+      if (rmass) massone_i = rmass[i];
+      else massone_i = mass[type[i]];
+
       xtmp = x[i][0];
       ytmp = x[i][1];
       ztmp = x[i][2];
@@ -174,6 +191,8 @@ void ComputeAveSphereAtom::compute_peratom()
       for (jj = 0; jj < jnum; jj++) {
         j = jlist[jj];
         j &= NEIGHMASK;
+        if (rmass) massone_j = rmass[i];
+        else massone_j = mass[type[i]];
 
         delx = xtmp - x[j][0];
         dely = ytmp - x[j][1];
@@ -194,10 +213,11 @@ void ComputeAveSphereAtom::compute_peratom()
       // i atom contribution
 
       count = 1;
+      totalmass = massone_i;
       vnet[0] = v[i][0] - vavg[0];
       vnet[1] = v[i][1] - vavg[1];
       vnet[2] = v[i][2] - vavg[2];
-      double ke_sum = vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2];
+      double ke_sum = massone_i * (vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2]);
 
       for (jj = 0; jj < jnum; jj++) {
         j = jlist[jj];
@@ -209,14 +229,15 @@ void ComputeAveSphereAtom::compute_peratom()
         rsq = delx * delx + dely * dely + delz * delz;
         if (rsq < cutsq) {
           count++;
+          totalmass += massone_j;
           vnet[0] = v[j][0] - vavg[0];
           vnet[1] = v[j][1] - vavg[1];
           vnet[2] = v[j][2] - vavg[2];
-          ke_sum += vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2];
+          ke_sum += massone_j * (vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2]);
         }
       }
-      double density = count / sphere_vol;
-      double temp = ke_sum / 3.0 / count;
+      double density = mv2d * totalmass / volume;
+      double temp = mvv2e * ke_sum / (adof * count * boltz);
       result[i][0] = density;
       result[i][1] = temp;
     }
diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h
index ffed09bae5..76350997f9 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h
@@ -37,7 +37,7 @@ class ComputeAveSphereAtom : public Compute {
 
  protected:
   int nmax;
-  double cutoff, cutsq, sphere_vol;
+  double cutoff, cutsq, volume;
   class NeighList *list;
 
   double **result;
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
index d2cb6682a7..df70a27738 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
@@ -16,6 +16,7 @@
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "comm.h"
+#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "memory_kokkos.h"
@@ -105,11 +106,19 @@ void ComputeAveSphereAtomKokkos<DeviceType>::compute_peratom()
   // compute properties for each atom in group
   // use full neighbor list to count atoms less than cutoff
 
-  atomKK->sync(execution_space,X_MASK|V_MASK|TYPE_MASK|MASK_MASK);
+  atomKK->sync(execution_space,X_MASK|V_MASK|RMASS_MASK|TYPE_MASK|MASK_MASK);
   x = atomKK->k_x.view<DeviceType>();
   v = atomKK->k_v.view<DeviceType>();
+  rmass = atomKK->k_rmass.view<DeviceType>();
+  mass = atomKK->k_mass.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
   mask = atomKK->k_mask.view<DeviceType>();
 
+  adof = domain->dimension;
+  mvv2e = force->mvv2e;
+  mv2d = force->mv2d;
+  boltz = force->boltz;
+
   Kokkos::deep_copy(d_result,0.0);
 
   copymode = 1;
@@ -125,8 +134,13 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom, const int &ii) const
 {
+  double massone_i,massone_j,totalmass;
+
   const int i = d_ilist[ii];
   if (mask[i] & groupbit) {
+    if (rmass.data()) massone_i = rmass[i];
+    else massone_i = mass[type[i]];
+
     const X_FLOAT xtmp = x(i,0);
     const X_FLOAT ytmp = x(i,1);
     const X_FLOAT ztmp = x(i,2);
@@ -164,15 +178,18 @@ void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom,
     // i atom contribution
 
     count = 1;
+    totalmass = massone_i;
     double vnet[3];
     vnet[0] = v(i,0) - vavg[0];
     vnet[1] = v(i,1) - vavg[1];
     vnet[2] = v(i,2) - vavg[2];
-    double ke_sum = vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2];
+    double ke_sum = massone_i * (vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2]);
 
     for (int jj = 0; jj < jnum; jj++) {
       int j = d_neighbors(i,jj);
       j &= NEIGHMASK;
+      if (rmass.data()) massone_j = rmass[i];
+      else massone_j = mass[type[i]];
 
       const F_FLOAT delx = x(j,0) - xtmp;
       const F_FLOAT dely = x(j,1) - ytmp;
@@ -180,14 +197,15 @@ void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom,
       const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
       if (rsq < cutsq) {
         count++;
+        totalmass += massone_j;
         vnet[0] = v(j,0) - vavg[0];
         vnet[1] = v(j,1) - vavg[1];
         vnet[2] = v(j,2) - vavg[2];
-        ke_sum += vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2];
+        ke_sum += massone_j * (vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2]);
       }
     }
-    double density = count/sphere_vol;
-    double temp = ke_sum/3.0/count;
+    double density = mv2d*totalmass/volume;
+    double temp = mvv2e*ke_sum/(adof*count*boltz);
     d_result(i,0) = density;
     d_result(i,1) = temp;
   }
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
index 75b5ca3aba..1ddf943e7d 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
@@ -46,13 +46,18 @@ template <class DeviceType> class ComputeAveSphereAtomKokkos : public ComputeAve
   void operator()(TagComputeAveSphereAtom, const int &) const;
 
  private:
-  typename AT::t_x_array_randomread x;
-  typename AT::t_v_array_randomread v;
+  double adof,mvv2e,mv2d,boltz;
+
+  typename AT::t_x_array x;
+  typename AT::t_v_array v;
+  typename ArrayTypes<DeviceType>::t_float_1d rmass;
+  typename ArrayTypes<DeviceType>::t_float_1d mass;
+  typename ArrayTypes<DeviceType>::t_int_1d type;
   typename ArrayTypes<DeviceType>::t_int_1d mask;
 
   typename AT::t_neighbors_2d d_neighbors;
-  typename AT::t_int_1d_randomread d_ilist;
-  typename AT::t_int_1d_randomread d_numneigh;
+  typename AT::t_int_1d d_ilist;
+  typename AT::t_int_1d d_numneigh;
 
   DAT::tdual_float_2d k_result;
   typename AT::t_float_2d d_result;

From 7e77b61042c09ba47c88f4983d0505f39b74f10e Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 6 Jun 2022 15:23:03 -0700
Subject: [PATCH 318/585] simplify

---
 src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
index b63c5c2b07..f299305cf3 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -160,8 +160,7 @@ void ComputeAveSphereAtom::compute_peratom()
   double *rmass = atom->rmass;
   int *type = atom->type;
   int *mask = atom->mask;
-  double massone_i,massone_j;
-  double totalmass = 0.0;
+  double massone_i,massone_j,totalmass;
 
   double adof = domain->dimension;
   double mvv2e = force->mvv2e;

From 67d367e714082941c55f6b547e6b1e2352626031 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 6 Jun 2022 15:28:40 -0700
Subject: [PATCH 319/585] Fix copy/paste bug

---
 src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 4 ++--
 src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
index f299305cf3..4409fbb502 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -190,8 +190,8 @@ void ComputeAveSphereAtom::compute_peratom()
       for (jj = 0; jj < jnum; jj++) {
         j = jlist[jj];
         j &= NEIGHMASK;
-        if (rmass) massone_j = rmass[i];
-        else massone_j = mass[type[i]];
+        if (rmass) massone_j = rmass[j];
+        else massone_j = mass[type[j]];
 
         delx = xtmp - x[j][0];
         dely = ytmp - x[j][1];
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
index df70a27738..ed54a92f63 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
@@ -188,8 +188,8 @@ void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom,
     for (int jj = 0; jj < jnum; jj++) {
       int j = d_neighbors(i,jj);
       j &= NEIGHMASK;
-      if (rmass.data()) massone_j = rmass[i];
-      else massone_j = mass[type[i]];
+      if (rmass.data()) massone_j = rmass[j];
+      else massone_j = mass[type[j]];
 
       const F_FLOAT delx = x(j,0) - xtmp;
       const F_FLOAT dely = x(j,1) - ytmp;

From 880382e26ad3988b41c601c7d03e776599a55534 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Mon, 6 Jun 2022 17:43:47 -0600
Subject: [PATCH 320/585] Compute snap array contains force indices in last
 columns.

---
 src/ML-SNAP/compute_snap.cpp | 80 ++++++++++++++++++++++++++++++++----
 1 file changed, 72 insertions(+), 8 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index be06df4b68..b40d86546b 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -204,7 +204,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   //size_array_rows = bik_rows+ndims_force*natoms+ndims_virial;
   dbirj_rows = ndims_force*natoms;
   size_array_rows = bik_rows+dbirj_rows+ndims_virial;
-  if (dbirjflag) size_array_cols = nperdim;
+  if (dbirjflag) size_array_cols = nperdim+3; // plus 3 for tag[i], tag[2], and cartesian index
   else size_array_cols = nperdim*atom->ntypes+1;
   lastcol = size_array_cols-1;
 
@@ -528,10 +528,35 @@ void ComputeSnap::compute_array()
             dbirj[dbirj_row_indx+0][icoeff] = snaptr->dblist[icoeff][0];
             dbirj[dbirj_row_indx+1][icoeff] = snaptr->dblist[icoeff][1];
             dbirj[dbirj_row_indx+2][icoeff] = snaptr->dblist[icoeff][2];
+            if (icoeff==(ncoeff-1)){
+              dbirj[dbirj_row_indx+0][ncoeff] = atom->tag[i];
+              dbirj[dbirj_row_indx+0][ncoeff+1] = atom->tag[j];
+              dbirj[dbirj_row_indx+0][ncoeff+2] = 0;
+              dbirj[dbirj_row_indx+1][ncoeff] = atom->tag[i];
+              dbirj[dbirj_row_indx+1][ncoeff+1] = atom->tag[j];
+              dbirj[dbirj_row_indx+1][ncoeff+2] = 1;
+              dbirj[dbirj_row_indx+2][ncoeff] = atom->tag[i];
+              dbirj[dbirj_row_indx+2][ncoeff+1] = atom->tag[j];
+              dbirj[dbirj_row_indx+2][ncoeff+2] = 2;
+            }
             // Accumulate dBi/dRi = sum (-dBi/dRj) for neighbors j of if i.
             dbiri[3*(atom->tag[i]-1)+0][icoeff] -= snaptr->dblist[icoeff][0];
             dbiri[3*(atom->tag[i]-1)+1][icoeff] -= snaptr->dblist[icoeff][1];
             dbiri[3*(atom->tag[i]-1)+2][icoeff] -= snaptr->dblist[icoeff][2];
+            // Get last columns
+            if (icoeff==(ncoeff-1)){
+              dbiri[3*(atom->tag[i]-1)+0][ncoeff] = atom->tag[i];
+              dbiri[3*(atom->tag[i]-1)+0][ncoeff+1] = atom->tag[i];
+              dbiri[3*(atom->tag[i]-1)+0][ncoeff+2] = 0;
+
+              dbiri[3*(atom->tag[i]-1)+1][ncoeff] = atom->tag[i];
+              dbiri[3*(atom->tag[i]-1)+1][ncoeff+1] = atom->tag[i];
+              dbiri[3*(atom->tag[i]-1)+1][ncoeff+2] = 1;
+
+              dbiri[3*(atom->tag[i]-1)+2][ncoeff] = atom->tag[i];
+              dbiri[3*(atom->tag[i]-1)+2][ncoeff+1] = atom->tag[i];
+              dbiri[3*(atom->tag[i]-1)+2][ncoeff+2] = 2;
+            }
           }
 
 
@@ -696,11 +721,31 @@ void ComputeSnap::compute_array()
               //int irow = dbirj_row_indx+bik_rows;
               irow = snap_row_indx + bik_rows;
               //printf("  row_indx, irow: %d %d\n", dbirj_row_indx, irow);
-              snap[irow++][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+0][icoeff];
+              // x-coordinate
+              snap[irow][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+0][icoeff];
+              if (icoeff==(ncoeff-1)){
+                snap[irow][ncoeff] += dbirj[dbirj_row_indx+0][ncoeff];
+                snap[irow][ncoeff+1] += dbirj[dbirj_row_indx+0][ncoeff+1];
+                snap[irow][ncoeff+2] += dbirj[dbirj_row_indx+0][ncoeff+2];
+              }
+              irow++;
               //printf("    irow: %d\n", irow);
-              snap[irow++][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+1][icoeff];
+              // y-coordinate
+              snap[irow][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+1][icoeff];
+              if (icoeff==(ncoeff-1)){
+                snap[irow][ncoeff] += dbirj[dbirj_row_indx+1][ncoeff];
+                snap[irow][ncoeff+1] += dbirj[dbirj_row_indx+1][ncoeff+1];
+                snap[irow][ncoeff+2] += dbirj[dbirj_row_indx+1][ncoeff+2];
+              }
+              irow++;
               //printf("    irow: %d\n", irow);
+              // z-coordinate
               snap[irow][icoeff+typeoffset_global]   += dbirj[dbirj_row_indx+2][icoeff];
+              if (icoeff==(ncoeff-1)){
+                snap[irow][ncoeff] += dbirj[dbirj_row_indx+2][ncoeff];
+                snap[irow][ncoeff+1] += dbirj[dbirj_row_indx+2][ncoeff+1];
+                snap[irow][ncoeff+2] += dbirj[dbirj_row_indx+2][ncoeff+2];
+              }
               dbiri_indx = dbiri_indx+3;
             }
             // Put dBi/dRi at end of each dBj/dRi chunk.
@@ -708,11 +753,30 @@ void ComputeSnap::compute_array()
             irow = dbiri_indx + bik_rows;
             //printf("dbiri_indx: %d\n", dbiri_indx);
             //printf("dbiri: %f %f %f\n", dbiri[3*i+0][icoeff], dbiri[3*i+1][icoeff], dbiri[3*i+2][icoeff]);
-            snap[irow++][icoeff+typeoffset_global] += dbiri[3*i+0][icoeff];
+            // x-coordinate
+            snap[irow][icoeff+typeoffset_global] += dbiri[3*i+0][icoeff];
+            if (icoeff==(ncoeff-1)){
+              snap[irow][ncoeff] += dbiri[3*i+0][ncoeff];
+              snap[irow][ncoeff+1] += dbiri[3*i+0][ncoeff+1];
+              snap[irow][ncoeff+2] += dbiri[3*i+0][ncoeff+2];
+            }
+            irow++;
             //printf("    irow: %d\n", irow);
-            snap[irow++][icoeff+typeoffset_global] += dbiri[3*i+1][icoeff];
+            // y-coordinate
+            snap[irow][icoeff+typeoffset_global] += dbiri[3*i+1][icoeff];
+            if (icoeff==(ncoeff-1)){
+              snap[irow][ncoeff] += dbiri[3*i+1][ncoeff];
+              snap[irow][ncoeff+1] += dbiri[3*i+1][ncoeff+1];
+              snap[irow][ncoeff+2] += dbiri[3*i+1][ncoeff+2];
+            }
+            irow++;
             //printf("    irow: %d\n", irow);
             snap[irow][icoeff+typeoffset_global]   += dbiri[3*i+2][icoeff];
+            if (icoeff==(ncoeff-1)){
+              snap[irow][ncoeff] += dbiri[3*i+2][ncoeff];
+              snap[irow][ncoeff+1] += dbiri[3*i+2][ncoeff+1];
+              snap[irow][ncoeff+2] += dbiri[3*i+2][ncoeff+2];
+            }
 
             dbiri_indx = dbiri_indx+3;
         }
@@ -871,7 +935,7 @@ void ComputeSnap::get_dbirj_length()
   memory->create(neighsum, inum, "snap:neighsum");
   memory->create(nneighs, inum, "snap:nneighs");
   memory->create(icounter, inum, "snap:icounter");
-  memory->create(dbiri, 3*atom->nlocal,ncoeff, "snap:dbiri");
+  memory->create(dbiri, 3*atom->nlocal,ncoeff+3, "snap:dbiri");
   for (int ii=0; ii<3*atom->nlocal; ii++){
     for (int icoeff=0; icoeff<ncoeff; icoeff++){
       dbiri[ii][icoeff]=0.0;
@@ -939,9 +1003,9 @@ void ComputeSnap::get_dbirj_length()
 
   //printf("----- dbirj_rows: %d\n", dbirj_rows);
 
-  memory->create(dbirj, dbirj_rows, ncoeff, "snap:dbirj");
+  memory->create(dbirj, dbirj_rows, ncoeff+3, "snap:dbirj");
   for (int i=0; i<dbirj_rows; i++){
-    for (int j=0; j<ncoeff; j++){
+    for (int j=0; j<ncoeff+3; j++){
       dbirj[i][j]=0.0;
     }
   }

From 96b5a706da86d3b8d43e58a4acf5c98c3c812bbf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 6 Jun 2022 21:39:10 -0400
Subject: [PATCH 321/585] apply clang-format

---
 src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 14 +++++++++-----
 1 file changed, 9 insertions(+), 5 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
index 4409fbb502..45cab08329 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -160,7 +160,7 @@ void ComputeAveSphereAtom::compute_peratom()
   double *rmass = atom->rmass;
   int *type = atom->type;
   int *mask = atom->mask;
-  double massone_i,massone_j,totalmass;
+  double massone_i, massone_j, totalmass;
 
   double adof = domain->dimension;
   double mvv2e = force->mvv2e;
@@ -171,8 +171,10 @@ void ComputeAveSphereAtom::compute_peratom()
     i = ilist[ii];
 
     if (mask[i] & groupbit) {
-      if (rmass) massone_i = rmass[i];
-      else massone_i = mass[type[i]];
+      if (rmass)
+        massone_i = rmass[i];
+      else
+        massone_i = mass[type[i]];
 
       xtmp = x[i][0];
       ytmp = x[i][1];
@@ -190,8 +192,10 @@ void ComputeAveSphereAtom::compute_peratom()
       for (jj = 0; jj < jnum; jj++) {
         j = jlist[jj];
         j &= NEIGHMASK;
-        if (rmass) massone_j = rmass[j];
-        else massone_j = mass[type[j]];
+        if (rmass)
+          massone_j = rmass[j];
+        else
+          massone_j = mass[type[j]];
 
         delx = xtmp - x[j][0];
         dely = ytmp - x[j][1];

From d7680dd7852901cf690b3c39472ffa71bb54c824 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 7 Jun 2022 10:10:03 -0600
Subject: [PATCH 322/585] Fix int32 overflow in Kokkos ReaxFF

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

diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index 7f2477adba..bb6ee0c1f1 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -2628,7 +2628,7 @@ int PairReaxFFKokkos<DeviceType>::preprocess_angular(int i, int itype, int j_sta
 template<class DeviceType>
 template<bool POPULATE>
 KOKKOS_INLINE_FUNCTION
-int PairReaxFFKokkos<DeviceType>::preprocess_torsion(int i, int /*itype*/, int itag,
+int PairReaxFFKokkos<DeviceType>::preprocess_torsion(int i, int /*itype*/, tagint itag,
   F_FLOAT xtmp, F_FLOAT ytmp, F_FLOAT ztmp, int j_start, int j_end, int location_torsion) const {
 
   // in reaxff_torsion_angles: j = i, k = j, i = k;
diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h
index 39b323a0fe..836a2de731 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.h
+++ b/src/KOKKOS/pair_reaxff_kokkos.h
@@ -257,7 +257,7 @@ class PairReaxFFKokkos : public PairReaxFF {
   // Abstraction for counting and populating torsion intermediated
   template<bool POPULATE>
   KOKKOS_INLINE_FUNCTION
-  int preprocess_torsion(int, int, int, F_FLOAT, F_FLOAT, F_FLOAT, int, int, int) const;
+  int preprocess_torsion(int, int, tagint, F_FLOAT, F_FLOAT, F_FLOAT, int, int, int) const;
 
   template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION

From 42694ba6406245ae0a66ec74c814f445224b997c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 7 Jun 2022 19:39:36 -0400
Subject: [PATCH 323/585] reduce warnings when compiling with KOKKOS

---
 src/fmt/core.h | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/fmt/core.h b/src/fmt/core.h
index 8444cd9546..2fafa777ba 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -315,7 +315,9 @@
 
 // Enable minimal optimizations for more compact code in debug mode.
 FMT_GCC_PRAGMA("GCC push_options")
-#ifndef __OPTIMIZE__
+// LAMMPS CUSTOMIZATION: suppress warning about pragma with KOKKOS
+#if !defined(__OPTIMIZE__) && !defined(LMP_KOKKOS)
+// END LAMMPS CUSTOMIZATION
 FMT_GCC_PRAGMA("GCC optimize(\"Og\")")
 #endif
 

From 55fdb7f12a4a4b6f3a291f0d34b57ab391722245 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Jun 2022 08:19:54 -0400
Subject: [PATCH 324/585] update GPU container definitions for CUDA 11.7 and
 singularity -> apptainer

---
 doc/src/Tools.rst                     | 17 +++++++++--------
 tools/singularity/README.md           | 10 ++++++----
 tools/singularity/ubuntu18.04_gpu.def | 14 +++++++-------
 tools/singularity/ubuntu20.04_gpu.def | 12 ++++++------
 4 files changed, 28 insertions(+), 25 deletions(-)

diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst
index ef403daa84..b57c91ffee 100644
--- a/doc/src/Tools.rst
+++ b/doc/src/Tools.rst
@@ -95,7 +95,7 @@ Miscellaneous tools
    * :ref:`LAMMPS shell <lammps_shell>`
    * :ref:`LAMMPS magic patterns for file(1) <magic>`
    * :ref:`Offline build tool <offline>`
-   * :ref:`singularity <singularity_tool>`
+   * :ref:`singularity/apptainer <singularity_tool>`
    * :ref:`SWIG interface <swig>`
    * :ref:`vim <vim>`
 
@@ -1007,14 +1007,15 @@ Ivanov, at University of Iceland (ali5 at hi.is).
 
 .. _singularity_tool:
 
-singularity tool
-----------------------------------------
+singularity/apptainer tool
+--------------------------
 
-The singularity sub-directory contains container definitions files
-that can be used to build container images for building and testing
-LAMMPS on specific OS variants using the `Singularity <https://sylabs.io>`_
-container software. Contributions for additional variants are welcome.
-For more details please see the README.md file in that folder.
+The singularity sub-directory contains container definitions files that
+can be used to build container images for building and testing LAMMPS on
+specific OS variants using the `Apptainer <https://apptainer.org>`_ or
+`Singularity <https://sylabs.io>`_ container software. Contributions for
+additional variants are welcome.  For more details please see the
+README.md file in that folder.
 
 ----------
 
diff --git a/tools/singularity/README.md b/tools/singularity/README.md
index db7aa9e3b0..4700dac6ec 100644
--- a/tools/singularity/README.md
+++ b/tools/singularity/README.md
@@ -1,17 +1,19 @@
-# Singularity container definitions for compiling/testing LAMMPS
+# Apptainer (aka Singularity) container definitions for compiling/testing LAMMPS
 
 The *.def files in this folder can be used to build container images
-for [Singularity](https://sylabs.io), suitable for compiling and testing
+for [Apptainer](https://apptainer.org) (previously called
+[Singularity](https://sylabs.io)), suitable for compiling and testing
 LAMMPS on a variety of OS variants with support for most standard
 packages and - for some of them - also building/spellchecking the manual
-in all supported formats. This allows to test and debug LAMMPS code on
+in all supported formats.  This allows to test and debug LAMMPS code on
 different OS variants without doing a full installation on your development
 workstation, e.g. when bugs are reported that can only be reproduced on
 a specific OS or with specific (mostly older) versions of tools,
 compilers, or libraries.
 
 Here is a workflow for testing a compilation of LAMMPS with a locally
-built CentOS 7.x singularity container.
+built CentOS 7.x Singularity container.  For Apptainer replace the
+`singularity` command with `apptainer`.
 
 ```
 cd some/work/directory
diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index 6aa37ccf84..fac27dc7f3 100644
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@@ -2,11 +2,11 @@ BootStrap: docker
 From: ubuntu:18.04
 
 %environment
-    export PATH=/usr/lib/ccache:/usr/local/cuda-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-11.5
-    export CUDA_PATH=/usr/local/cuda-11.5
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
-    export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs
+    export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
+    export CUDADIR=/usr/local/cuda-11.7
+    export CUDA_PATH=/usr/local/cuda-11.7
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
+    export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
@@ -122,11 +122,11 @@ From: ubuntu:18.04
 
     wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin
     mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600
-    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub
+    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/3bf863cc.pub
     add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /"
     apt-get update
 
-    export CUDA_PKG_VERSION=11.5
+    export CUDA_PKG_VERSION=11.7
 
     apt-get install -y --no-install-recommends \
         cuda-libraries-${CUDA_PKG_VERSION} \
diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def
index 23bddeb14f..8c40f6c8d6 100644
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@@ -2,11 +2,11 @@ BootStrap: docker
 From: ubuntu:20.04
 
 %environment
-    export PATH=/usr/lib/ccache:/usr/local/cuda-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-11.5
-    export CUDA_PATH=/usr/local/cuda-11.5
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
-    export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs
+    export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
+    export CUDADIR=/usr/local/cuda-11.7
+    export CUDA_PATH=/usr/local/cuda-11.7
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
+    export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
@@ -109,7 +109,7 @@ From: ubuntu:20.04
 
     wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-ubuntu2004.pin
     mv cuda-ubuntu2004.pin /etc/apt/preferences.d/cuda-repository-pin-600
-    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/7fa2af80.pub
+    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/3bf863cc.pub
     add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/ /"
     apt-get update
 

From 7769a8e0de24c9d89191baf532fcc70bf3042495 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Jun 2022 12:18:17 -0400
Subject: [PATCH 325/585] update ROCm to version 5.1.3 consistently

---
 tools/singularity/ubuntu18.04_amd_rocm.def | 8 ++++----
 tools/singularity/ubuntu18.04_gpu.def      | 6 +++---
 tools/singularity/ubuntu20.04_amd_rocm.def | 8 ++++----
 tools/singularity/ubuntu20.04_gpu.def      | 8 ++++----
 4 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def
index ceedfd8144..febdf1172e 100644
--- a/tools/singularity/ubuntu18.04_amd_rocm.def
+++ b/tools/singularity/ubuntu18.04_amd_rocm.def
@@ -3,7 +3,7 @@ From: ubuntu:18.04
 
 %environment
     export PATH=/usr/lib/ccache:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.2/llvm/lib
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
@@ -22,10 +22,10 @@ From: ubuntu:18.04
     apt install -y cmake
 
     ###########################################################################
-    # ROCm 5.1.2
+    # ROCm 5.1.3
     ###########################################################################
-    wget https://repo.radeon.com/amdgpu-install/22.10.2/ubuntu/bionic/amdgpu-install_22.10.2.50102-1_all.deb
-    apt-get install -y ./amdgpu-install_22.10.2.50102-1_all.deb
+    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/bionic/amdgpu-install_22.10.3.50103-1_all.deb
+    apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb
 
     apt-get update
     apt-get install --no-install-recommends -y \
diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index fac27dc7f3..7d639a1e1d 100644
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@@ -5,7 +5,7 @@ From: ubuntu:18.04
     export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
     export CUDADIR=/usr/local/cuda-11.7
     export CUDA_PATH=/usr/local/cuda-11.7
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib
     export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs
 %post
     export DEBIAN_FRONTEND=noninteractive
@@ -27,8 +27,8 @@ From: ubuntu:18.04
     ###########################################################################
     # ROCm 4.5
     ###########################################################################
-    wget https://repo.radeon.com/amdgpu-install/21.40/ubuntu/focal/amdgpu-install-21.40.40500-1_all.deb
-    apt-get install -y ./amdgpu-install-21.40.40500-1_all.deb
+    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install-22.10.3.50103-1_all.deb
+    apt-get install -y ./amdgpu-install-22.10.3.50103-1_all.deb
 
     apt-get update
     apt-get install --no-install-recommends -y \
diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def
index 5e351e49a8..6034014370 100644
--- a/tools/singularity/ubuntu20.04_amd_rocm.def
+++ b/tools/singularity/ubuntu20.04_amd_rocm.def
@@ -3,7 +3,7 @@ From: ubuntu:20.04
 
 %environment
     export PATH=/usr/lib/ccache:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.2/llvm/lib
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
@@ -13,10 +13,10 @@ From: ubuntu:20.04
     apt-get install --no-install-recommends -y software-properties-common
 
     ###########################################################################
-    # ROCm 5.1.2
+    # ROCm 5.1.3
     ###########################################################################
-    wget https://repo.radeon.com/amdgpu-install/22.10.2/ubuntu/focal/amdgpu-install_22.10.2.50102-1_all.deb
-    apt-get install -y ./amdgpu-install_22.10.2.50102-1_all.deb
+    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb
+    apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb
 
     apt-get update
     apt-get install --no-install-recommends -y \
diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def
index 8c40f6c8d6..1e28ab95fa 100644
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@@ -5,7 +5,7 @@ From: ubuntu:20.04
     export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
     export CUDADIR=/usr/local/cuda-11.7
     export CUDA_PATH=/usr/local/cuda-11.7
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib
     export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs
 %post
     export DEBIAN_FRONTEND=noninteractive
@@ -15,10 +15,10 @@ From: ubuntu:20.04
     apt-get install -y --no-install-recommends curl wget libnuma-dev gnupg ca-certificates
 
     ###########################################################################
-    # ROCm 4.5
+    # ROCm 5.1.3
     ###########################################################################
-    wget https://repo.radeon.com/amdgpu-install/21.40/ubuntu/focal/amdgpu-install-21.40.40500-1_all.deb
-    apt-get install -y ./amdgpu-install-21.40.40500-1_all.deb
+    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install-22.10.3.50103-1_all.deb
+    apt-get install -y ./amdgpu-install-22.10.3.50103-1_all.deb
 
     apt-get update
     apt-get install --no-install-recommends -y \

From b6e0d7612303cde834fde55bd8a145a9fd983767 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Jun 2022 12:47:30 -0400
Subject: [PATCH 326/585] fix some docs formatting issues

---
 doc/src/pair_e3b.rst                        | 91 +++++++++++++--------
 doc/src/pair_sw_angle_table.rst             |  4 +-
 doc/src/pair_threebody_table.rst            |  6 +-
 doc/utils/sphinx-config/false_positives.txt |  1 +
 4 files changed, 65 insertions(+), 37 deletions(-)

diff --git a/doc/src/pair_e3b.rst b/doc/src/pair_e3b.rst
index b75fb8450c..8ae6d10b82 100644
--- a/doc/src/pair_e3b.rst
+++ b/doc/src/pair_e3b.rst
@@ -50,6 +50,12 @@ Examples
    pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.15 8.5
    pair_coeff * * e3b preset 2011
 
+Used in example input script:
+
+.. parsed-literal::
+
+   examples/PACKAGES/e3b/in.e3b-tip4p2005
+
 Description
 """""""""""
 
@@ -68,21 +74,27 @@ The *e3b* style computes an \"explicit three-body\" (E3B) potential for water :r
    0 & r>R_f\\
    \end{cases}
 
-This potential was developed as a water model that includes the three-body cooperativity of hydrogen bonding explicitly.
-To use it in this way, it must be applied in conjunction with a conventional two-body water model, through *pair_style hybrid/overlay*.
-The three body interactions are split into three types: A, B, and C.
-Type A corresponds to anti-cooperative double hydrogen bond donor interactions.
-Type B corresponds to the cooperative interaction of molecules that both donate and accept a hydrogen bond.
-Type C corresponds to anti-cooperative double hydrogen bond acceptor interactions.
-The three-body interactions are smoothly cutoff by the switching function s(r) between Rs and Rc3.
-The two-body interactions are designed to correct for the effective many-body interactions implicitly included in the conventional two-body potential.
-The two-body interactions are cut off sharply at Rc2, because K3 is typically significantly smaller than K2.
-See :ref:`(Kumar 2008) <Kumar>` for more details.
+This potential was developed as a water model that includes the
+three-body cooperativity of hydrogen bonding explicitly.  To use it in
+this way, it must be applied in conjunction with a conventional two-body
+water model, through pair style :doc:`hybrid/overlay <pair_hybrid>`.  The
+three body interactions are split into three types: A, B, and C.  Type A
+corresponds to anti-cooperative double hydrogen bond donor interactions.
+Type B corresponds to the cooperative interaction of molecules that both
+donate and accept a hydrogen bond.  Type C corresponds to
+anti-cooperative double hydrogen bond acceptor interactions.  The
+three-body interactions are smoothly cutoff by the switching function
+s(r) between Rs and Rc3.  The two-body interactions are designed to
+correct for the effective many-body interactions implicitly included in
+the conventional two-body potential.  The two-body interactions are cut
+off sharply at Rc2, because K3 is typically significantly smaller than
+K2.  See :ref:`(Kumar 2008) <Kumar>` for more details.
 
-Only a single *pair_coeff* command is used with the *e3b* style.
-The first two arguments must be \* \*.
-The oxygen atom type for the pair style is passed as the only argument to the *pair_style* command, not in the *pair_coeff* command.
-The hydrogen atom type is inferred by the ordering of the atoms.
+Only a single :doc:`pair_coeff <pair_coeff>` command is used with the
+*e3b* style and the first two arguments must be \* \*.  The oxygen atom
+type for the pair style is passed as the only argument to the
+*pair_style* command, not in the *pair_coeff* command.  The hydrogen
+atom type is inferred from the ordering of the atoms.
 
 .. note::
 
@@ -90,26 +102,41 @@ The hydrogen atom type is inferred by the ordering of the atoms.
    Each water molecule must have consecutive IDs with the oxygen first.
    This pair style does not test that this criteria is met.
 
-The *pair_coeff* command must have at least one keyword/value pair, as described above.
-The *preset* keyword sets the potential parameters to the values used in :ref:`(Tainter 2011) <Tainter2011>` or :ref:`(Tainter 2015) <Tainter2015>`.
-To use the water models defined in those references, the *e3b* style should always be used in conjunction with an *lj/cut/tip4p/long* style through *pair_style hybrid/overlay*, as demonstrated in the second example above.
-The *preset 2011* option should be used with the :doc:`TIP4P water model <Howto_tip4p>`.
-The *preset 2015* option should be used with the :doc:`TIP4P/2005 water model <Howto_tip4p>`.
-If the *preset* keyword is used, no other keyword is needed.
-Changes to the preset parameters can be made by specifying the *preset* keyword followed by the specific parameter to change, like *Ea*\ .
-Note that the other keywords must come after *preset* in the pair_style command.
-The *e3b* style can also be used to implement any three-body potential of the same form by specifying all the keywords except *neigh*\ : *Ea*, *Eb*, *Ec*, *E2*, *K3*, *K2*, *Rc3*, *Rc2*, *Rs*, and *bondL*\ .
-The keyword *bondL* specifies the intramolecular OH bond length of the water model being used.
-This is needed to include H atoms that are within the cutoff even when the attached oxygen atom is not.
+The *pair_coeff* command must have at least one keyword/value pair, as
+described above.  The *preset* keyword sets the potential parameters to
+the values used in :ref:`(Tainter 2011) <Tainter2011>` or
+:ref:`(Tainter 2015) <Tainter2015>`.  To use the water models defined in
+those references, the *e3b* style should always be used in conjunction
+with an *lj/cut/tip4p/long* style through *pair_style hybrid/overlay*,
+as demonstrated in the second example above.  The *preset 2011* option
+should be used with the :doc:`TIP4P water model <Howto_tip4p>`.  The
+*preset 2015* option should be used with the :doc:`TIP4P/2005 water
+model <Howto_tip4p>`.  If the *preset* keyword is used, no other keyword
+is needed.  Changes to the preset parameters can be made by specifying
+the *preset* keyword followed by the specific parameter to change, like
+*Ea*\ .  Note that the other keywords must come after *preset* in the
+pair_style command.  The *e3b* style can also be used to implement any
+three-body potential of the same form by specifying all the keywords
+except *neigh*\ : *Ea*, *Eb*, *Ec*, *E2*, *K3*, *K2*, *Rc3*, *Rc2*,
+*Rs*, and *bondL*\ .  The keyword *bondL* specifies the intramolecular
+OH bond length of the water model being used.  This is needed to include
+H atoms that are within the cutoff even when the attached oxygen atom is
+not.
 
-This pair style allocates arrays sized according to the number of pairwise interactions within Rc3.
-To do this it needs an estimate for the number of water molecules within Rc3 of an oxygen atom.
-This estimate defaults to 10 and can be changed using the *neigh* keyword, which takes an integer as an argument.
-If the neigh setting is too small, the simulation will fail with the error "neigh is too small".
-If the neigh setting is too large, the pair style will use more memory than necessary.
+This pair style allocates arrays sized according to the number of
+pairwise interactions within Rc3.  To do this it needs an estimate for
+the number of water molecules within Rc3 of an oxygen atom.  This
+estimate defaults to 10 and can be changed using the *neigh* keyword,
+which takes an integer as an argument.  If the neigh setting is too
+small, the simulation will fail with the error "neigh is too small".  If
+the neigh setting is too large, the pair style will use more memory than
+necessary.
 
-This pair style tallies a breakdown of the total E3B potential energy into sub-categories, which can be accessed via the :doc:`compute pair <compute_pair>` command as a vector of values of length 4.
-The 4 values correspond to the terms in the first equation above: the E2 term, the Ea term, the Eb term, and the Ec term.
+This pair style tallies a breakdown of the total E3B potential energy
+into sub-categories, which can be accessed via the :doc:`compute pair
+<compute_pair>` command as a vector of values of length 4.  The 4 values
+correspond to the terms in the first equation above: the E2 term, the Ea
+term, the Eb term, and the Ec term.
 
 See the examples/PACKAGES/e3b directory for a complete example script.
 
diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst
index 6431917d67..ff88711d7a 100644
--- a/doc/src/pair_sw_angle_table.rst
+++ b/doc/src/pair_sw_angle_table.rst
@@ -23,9 +23,9 @@ Examples
 
 Used in example input script:
 
-  .. parsed-literal::
+.. parsed-literal::
 
-     examples/PACKAGES/manybody_table/in.spce_sw
+   examples/PACKAGES/manybody_table/in.spce_sw
 
 
 Description
diff --git a/doc/src/pair_threebody_table.rst b/doc/src/pair_threebody_table.rst
index 68661270c9..19c90feccd 100644
--- a/doc/src/pair_threebody_table.rst
+++ b/doc/src/pair_threebody_table.rst
@@ -27,10 +27,10 @@ Examples
 
 Used in example input scripts:
 
-  .. parsed-literal::
+.. parsed-literal::
 
-     examples/PACKAGES/manybody_table/in.spce
-     examples/PACKAGES/manybody_table/in.spce2
+   examples/PACKAGES/manybody_table/in.spce
+   examples/PACKAGES/manybody_table/in.spce2
 
 Description
 """""""""""
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 0912a63352..b42cff262a 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -120,6 +120,7 @@ Antonelli
 api
 Apoorva
 Appl
+apptainer
 Apu
 arallel
 arccos

From 5fca9f4d1fb0bbfb44c8d72af43b247fed980f73 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Jun 2022 17:04:26 -0400
Subject: [PATCH 327/585] update mathjax version with bugfix release

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

diff --git a/doc/Makefile b/doc/Makefile
index 07b201b07e..8841ae4825 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -13,7 +13,7 @@ VENV           = $(BUILDDIR)/docenv
 ANCHORCHECK    = $(VENV)/bin/rst_anchor_check
 SPHINXCONFIG   = $(BUILDDIR)/utils/sphinx-config
 MATHJAX        = $(SPHINXCONFIG)/_static/mathjax
-MATHJAXTAG     = 3.2.1
+MATHJAXTAG     = 3.2.2
 
 PYTHON         = $(word 3,$(shell type python3))
 DOXYGEN        = $(word 3,$(shell type doxygen))

From 68a9db0950cb5d03219b0cf9e2605210d325d2de Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Jun 2022 17:07:08 -0400
Subject: [PATCH 328/585] fix typos

---
 tools/singularity/ubuntu18.04_gpu.def | 4 ++--
 tools/singularity/ubuntu20.04_gpu.def | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index 7d639a1e1d..90034285ff 100644
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@@ -27,8 +27,8 @@ From: ubuntu:18.04
     ###########################################################################
     # ROCm 4.5
     ###########################################################################
-    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install-22.10.3.50103-1_all.deb
-    apt-get install -y ./amdgpu-install-22.10.3.50103-1_all.deb
+    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb
+    apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb
 
     apt-get update
     apt-get install --no-install-recommends -y \
diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def
index 1e28ab95fa..f7bab1ee9d 100644
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@@ -17,8 +17,8 @@ From: ubuntu:20.04
     ###########################################################################
     # ROCm 5.1.3
     ###########################################################################
-    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install-22.10.3.50103-1_all.deb
-    apt-get install -y ./amdgpu-install-22.10.3.50103-1_all.deb
+    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb
+    apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb
 
     apt-get update
     apt-get install --no-install-recommends -y \

From 302287e4d0b92dc91aa944f7439253505015c498 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 9 Jun 2022 14:19:53 -0600
Subject: [PATCH 329/585] debug comment for extending preconditioner neigh list

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

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 5c12dc419c..1c17e3b2ae 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -1751,7 +1751,7 @@ void PairAmoeba::precond_neigh()
   int *neighptr;
 
   // set cutoffs and taper coeffs
-  // add skin to cutoff, same as for main neighbor list
+  // NOTE: add skin to cutoff, same as for main neighbor list ??
 
   choose(USOLV);
 

From 7f1e76b7a5b860aac4c20887f4ef5c7adbc01662 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 9 Jun 2022 14:53:44 -0600
Subject: [PATCH 330/585] Don't compute count twice

---
 src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 2 --
 src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 2 --
 2 files changed, 4 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
index 45cab08329..8181172d30 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -215,7 +215,6 @@ void ComputeAveSphereAtom::compute_peratom()
 
       // i atom contribution
 
-      count = 1;
       totalmass = massone_i;
       vnet[0] = v[i][0] - vavg[0];
       vnet[1] = v[i][1] - vavg[1];
@@ -231,7 +230,6 @@ void ComputeAveSphereAtom::compute_peratom()
         delz = ztmp - x[j][2];
         rsq = delx * delx + dely * dely + delz * delz;
         if (rsq < cutsq) {
-          count++;
           totalmass += massone_j;
           vnet[0] = v[j][0] - vavg[0];
           vnet[1] = v[j][1] - vavg[1];
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
index ed54a92f63..df3998e35a 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
@@ -177,7 +177,6 @@ void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom,
 
     // i atom contribution
 
-    count = 1;
     totalmass = massone_i;
     double vnet[3];
     vnet[0] = v(i,0) - vavg[0];
@@ -196,7 +195,6 @@ void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom,
       const F_FLOAT delz = x(j,2) - ztmp;
       const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
       if (rsq < cutsq) {
-        count++;
         totalmass += massone_j;
         vnet[0] = v(j,0) - vavg[0];
         vnet[1] = v(j,1) - vavg[1];

From 9be6e2a064237ac92769783c44a4985fd901bc26 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 9 Jun 2022 15:29:40 -0600
Subject: [PATCH 331/585] Use COM velocity

---
 src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 36 +++++++++---------
 src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 37 ++++++++++---------
 2 files changed, 37 insertions(+), 36 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
index 8181172d30..8638ba1fc0 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -125,7 +125,7 @@ void ComputeAveSphereAtom::compute_peratom()
   double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
   int *ilist, *jlist, *numneigh, **firstneigh;
   int count;
-  double vsum[3], vavg[3], vnet[3];
+  double p[3], vcom[3], vnet[3];
 
   invoked_peratom = update->ntimestep;
 
@@ -185,9 +185,10 @@ void ComputeAveSphereAtom::compute_peratom()
       // i atom contribution
 
       count = 1;
-      vsum[0] = v[i][0];
-      vsum[1] = v[i][1];
-      vsum[2] = v[i][2];
+      totalmass = massone_i;
+      p[0] = v[i][0] * massone_i;
+      p[1] = v[i][1] * massone_i;
+      p[2] = v[i][2] * massone_i;
 
       for (jj = 0; jj < jnum; jj++) {
         j = jlist[jj];
@@ -203,22 +204,22 @@ void ComputeAveSphereAtom::compute_peratom()
         rsq = delx * delx + dely * dely + delz * delz;
         if (rsq < cutsq) {
           count++;
-          vsum[0] += v[j][0];
-          vsum[1] += v[j][1];
-          vsum[2] += v[j][2];
+          totalmass += massone_j;
+          p[0] += v[j][0] * massone_j;
+          p[1] += v[j][1] * massone_j;
+          p[2] += v[j][2] * massone_j;
         }
       }
 
-      vavg[0] = vsum[0] / count;
-      vavg[1] = vsum[1] / count;
-      vavg[2] = vsum[2] / count;
+      vcom[0] = p[0] / totalmass;
+      vcom[1] = p[1] / totalmass;
+      vcom[2] = p[2] / totalmass;
 
       // i atom contribution
 
-      totalmass = massone_i;
-      vnet[0] = v[i][0] - vavg[0];
-      vnet[1] = v[i][1] - vavg[1];
-      vnet[2] = v[i][2] - vavg[2];
+      vnet[0] = v[i][0] - vcom[0];
+      vnet[1] = v[i][1] - vcom[1];
+      vnet[2] = v[i][2] - vcom[2];
       double ke_sum = massone_i * (vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2]);
 
       for (jj = 0; jj < jnum; jj++) {
@@ -230,10 +231,9 @@ void ComputeAveSphereAtom::compute_peratom()
         delz = ztmp - x[j][2];
         rsq = delx * delx + dely * dely + delz * delz;
         if (rsq < cutsq) {
-          totalmass += massone_j;
-          vnet[0] = v[j][0] - vavg[0];
-          vnet[1] = v[j][1] - vavg[1];
-          vnet[2] = v[j][2] - vavg[2];
+          vnet[0] = v[j][0] - vcom[0];
+          vnet[1] = v[j][1] - vcom[1];
+          vnet[2] = v[j][2] - vcom[2];
           ke_sum += massone_j * (vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2]);
         }
       }
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
index df3998e35a..6e7abdcf23 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
@@ -149,10 +149,11 @@ void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom,
     // i atom contribution
 
     int count = 1;
-    double vsum[3];
-    vsum[0] = v(i,0);
-    vsum[1] = v(i,1);
-    vsum[2] = v(i,2);
+    double totalmass = massone_i;
+    double p[3];
+    p[0] = v(i,0)*massone_i;
+    p[1] = v(i,1)*massone_i;
+    p[2] = v(i,2)*massone_i;
 
     for (int jj = 0; jj < jnum; jj++) {
       int j = d_neighbors(i,jj);
@@ -164,24 +165,25 @@ void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom,
       const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
       if (rsq < cutsq) {
         count++;
-        vsum[0] += v(j,0);
-        vsum[1] += v(j,1);
-        vsum[2] += v(j,2);
+        totalmass += massone_j;
+        p[0] += v(j,0)*massone_j;
+        p[1] += v(j,1)*massone_j;
+        p[2] += v(j,2)*massone_j;
       }
     }
 
-    double vavg[3];
-    vavg[0] = vsum[0]/count;
-    vavg[1] = vsum[1]/count;
-    vavg[2] = vsum[2]/count;
+    double vcom[3];
+    vcom[0] = p[0]/totalmass;
+    vcom[1] = p[1]/totalmass;
+    vcom[2] = p[2]/totalmass;
 
     // i atom contribution
 
     totalmass = massone_i;
     double vnet[3];
-    vnet[0] = v(i,0) - vavg[0];
-    vnet[1] = v(i,1) - vavg[1];
-    vnet[2] = v(i,2) - vavg[2];
+    vnet[0] = v(i,0) - vcom[0];
+    vnet[1] = v(i,1) - vcom[1];
+    vnet[2] = v(i,2) - vcom[2];
     double ke_sum = massone_i * (vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2]);
 
     for (int jj = 0; jj < jnum; jj++) {
@@ -195,10 +197,9 @@ void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom,
       const F_FLOAT delz = x(j,2) - ztmp;
       const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
       if (rsq < cutsq) {
-        totalmass += massone_j;
-        vnet[0] = v(j,0) - vavg[0];
-        vnet[1] = v(j,1) - vavg[1];
-        vnet[2] = v(j,2) - vavg[2];
+        vnet[0] = v(j,0) - vcom[0];
+        vnet[1] = v(j,1) - vcom[1];
+        vnet[2] = v(j,2) - vcom[2];
         ke_sum += massone_j * (vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2]);
       }
     }

From 80727e47f44e93fa3f32c39fd13ead8c066013ff Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 9 Jun 2022 15:31:48 -0600
Subject: [PATCH 332/585] Add attribution

---
 src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 4 ++++
 src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 4 ++++
 2 files changed, 8 insertions(+)

diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
index 8638ba1fc0..a477da0511 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
 #include "compute_ave_sphere_atom.h"
 
 #include "atom.h"
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
index 6e7abdcf23..e79259e99d 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
 #include "compute_ave_sphere_atom_kokkos.h"
 
 #include "atom_kokkos.h"

From 5d7b1f3ebb3baf0cae21a7ec6d87027d5f6afdec Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 9 Jun 2022 15:36:17 -0600
Subject: [PATCH 333/585] fix small issues

---
 src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
index e79259e99d..32d3078aa8 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
@@ -138,7 +138,7 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom, const int &ii) const
 {
-  double massone_i,massone_j,totalmass;
+  double massone_i,massone_j;
 
   const int i = d_ilist[ii];
   if (mask[i] & groupbit) {
@@ -183,7 +183,6 @@ void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom,
 
     // i atom contribution
 
-    totalmass = massone_i;
     double vnet[3];
     vnet[0] = v(i,0) - vcom[0];
     vnet[1] = v(i,1) - vcom[1];

From 495418158a3da1488966408648921417e7584a56 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 9 Jun 2022 15:51:31 -0600
Subject: [PATCH 334/585] Clarify doc page

---
 doc/src/compute_ave_sphere_atom.rst           | 7 +++++--
 src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 4 ++++
 src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 2 ++
 3 files changed, 11 insertions(+), 2 deletions(-)

diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst
index 0cf631a941..a6607356c9 100644
--- a/doc/src/compute_ave_sphere_atom.rst
+++ b/doc/src/compute_ave_sphere_atom.rst
@@ -36,7 +36,9 @@ Description
 """""""""""
 
 Define a computation that calculates the local mass density and temperature
-for each atom and neighbors inside a spherical cutoff.
+for each atom and neighbors inside a spherical cutoff. The center-of-mass
+velocity of the atoms in the sphere is subtracted out before computing the
+temperature, which leaves only the thermal velocity, similar to :doc:`compute temp/com <compute_temp_com>`.
 
 The optional keyword *cutoff* defines the distance cutoff
 used when searching for neighbors. The default value is the cutoff
@@ -77,7 +79,8 @@ too frequently.
 Output info
 """""""""""
 
-This compute calculates a per-atom array with two columns: mass density and temperature.
+This compute calculates a per-atom array with two columns: mass density in density
+:doc:`units <units>` and temperature in temperature :doc:`units <units>`.
 
 These values can be accessed by any command that uses per-atom values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
index a477da0511..010051029a 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -229,6 +229,10 @@ void ComputeAveSphereAtom::compute_peratom()
       for (jj = 0; jj < jnum; jj++) {
         j = jlist[jj];
         j &= NEIGHMASK;
+        if (rmass)
+          massone_j = rmass[j];
+        else
+          massone_j = mass[type[j]];
 
         delx = xtmp - x[j][0];
         dely = ytmp - x[j][1];
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
index 32d3078aa8..7873bd0d92 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
@@ -162,6 +162,8 @@ void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom,
     for (int jj = 0; jj < jnum; jj++) {
       int j = d_neighbors(i,jj);
       j &= NEIGHMASK;
+      if (rmass.data()) massone_j = rmass[j];
+      else massone_j = mass[type[j]];
 
       const F_FLOAT delx = x(j,0) - xtmp;
       const F_FLOAT dely = x(j,1) - ytmp;

From 41a34a498812e1c10b090f9e6102442903eca122 Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jrgiss05@gmail.com>
Date: Thu, 9 Jun 2022 23:22:16 -0400
Subject: [PATCH 335/585] reaxff/species delete keyword

---
 src/REAXFF/fix_reaxff_species.cpp | 225 +++++++++++++++++++++++++++++-
 src/REAXFF/fix_reaxff_species.h   |  16 ++-
 2 files changed, 232 insertions(+), 9 deletions(-)

diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index a89cd6f0dc..9f39afd793 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -19,6 +19,7 @@
 #include "fix_reaxff_species.h"
 
 #include "atom.h"
+#include "atom_vec.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
@@ -45,7 +46,8 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
 {
   if (narg < 7) error->all(FLERR, "Illegal fix reaxff/species command");
 
-  force_reneighbor = 0;
+  force_reneighbor = 1;
+  next_reneighbor = -1;
 
   vector_flag = 1;
   size_vector = 2;
@@ -125,8 +127,10 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
   MolName = nullptr;
   MolType = nullptr;
   NMol = nullptr;
+  Mol2Spec = nullptr;
   nd = nullptr;
   molmap = nullptr;
+  mark = nullptr;
 
   nmax = 0;
   setupflag = 0;
@@ -142,10 +146,11 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
 
   // optional args
   eletype = nullptr;
-  ele = filepos = nullptr;
+  ele = filepos = filedel = nullptr;
   eleflag = posflag = padflag = 0;
+  delflag = masslimitflag = 0;
 
-  singlepos_opened = multipos_opened = 0;
+  singlepos_opened = multipos_opened = del_opened = 0;
   multipos = 0;
   posfreq = 0;
 
@@ -180,6 +185,43 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
       eleflag = 1;
       iarg += ntypes + 1;
 
+      // delete species
+    } else if (strcmp(arg[iarg],"delete") == 0) {
+      delflag = 1;
+
+      filedel = new char[255];
+      strcpy(filedel,arg[iarg+1]);
+      if (me == 0) {
+        fdel = fopen(filedel, "w");
+        if (fdel == nullptr) error->one(FLERR,"Cannot open fix reaxff/species delete file");
+      }
+
+      del_opened = 1;
+
+      if (strcmp(arg[iarg+2],"masslimit") == 0) {
+        masslimitflag = 1;
+        massmin = atof(arg[iarg+3]);
+        massmax = atof(arg[iarg+4]);
+        iarg += 5;
+      } else {
+        ndelspec = atoi(arg[iarg+2]);
+        if (iarg+ndelspec+3 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
+
+        del_species.resize(ndelspec);
+        for (int i = 0; i < ndelspec; i ++)
+          del_species[i] = arg[iarg+3+i];
+
+        if (me == 0) {
+          fprintf(fdel,"Timestep");
+          for (i = 0; i < ndelspec; i++)
+            fprintf(fdel,"\t%s",del_species[i].c_str());
+          fprintf(fdel,"\n");
+          fflush(fdel);
+        }
+
+        iarg += ndelspec + 3;
+      }
+
       // position of molecules
     } else if (strcmp(arg[iarg], "position") == 0) {
       if (iarg + 3 > narg) error->all(FLERR, "Illegal fix reaxff/species command");
@@ -229,6 +271,7 @@ FixReaxFFSpecies::~FixReaxFFSpecies()
   memory->destroy(nd);
   memory->destroy(Name);
   memory->destroy(NMol);
+  memory->destroy(Mol2Spec);
   memory->destroy(MolType);
   memory->destroy(MolName);
 
@@ -358,6 +401,8 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/)
     if (me == 0) fflush(pos);
   }
 
+  if (delflag) DeleteSpecies(Nmole, Nspec);
+
   nvalid += nfreq;
 }
 
@@ -540,6 +585,11 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec)
   memory->create(Nameall, ntypes, "reaxff/species:Nameall");
   memory->create(NMolall, Nmole, "reaxff/species:NMolall");
 
+  memory->destroy(Mol2Spec);
+  Mol2Spec = nullptr;
+  memory->create(Mol2Spec, Nmole, "reaxff/species:Mol2Spec");
+  for (m = 0; m < Nmole; m++) Mol2Spec[m] = -1;
+
   for (m = 1, Nspec = 0; m <= Nmole; m++) {
     for (n = 0; n < ntypes; n++) Name[n] = 0;
     for (n = 0, flag_mol = 0; n < nlocal; n++) {
@@ -563,11 +613,15 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec)
         flag_spec = 0;
         for (l = 0; l < ntypes; l++)
           if (MolName[ntypes * k + l] != Name[l]) flag_spec = 1;
-        if (flag_spec == 0) NMol[k]++;
+        if (flag_spec == 0) {
+          NMol[k]++;
+          Mol2Spec[m-1] = k;
+        }
         flag_identity *= flag_spec;
       }
       if (Nspec == 0 || flag_identity == 1) {
         for (l = 0; l < ntypes; l++) MolName[ntypes * Nspec + l] = Name[l];
+        Mol2Spec[m-1] = Nspec;
         Nspec++;
       }
     }
@@ -758,6 +812,169 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
 
 /* ---------------------------------------------------------------------- */
 
+void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
+{
+  int i, j, m, n, k, itype, cid;
+  int ndel, ndelone, count, count_tmp;
+  int *Nameall;
+  int *mask = atom->mask;
+  double localmass, totalmass;
+  double **spec_atom = f_SPECBOND->array_atom;
+  std::string species_str;
+
+  AtomVec *avec = atom->avec;
+
+  mark = nullptr;
+  memory->create(mark, nlocal, "reaxff/species:mark");
+  for (i = 0; i < nlocal; i++) mark[i] = 0;
+
+  Nameall = nullptr;
+  memory->create(Nameall, ntypes, "reaxff/species:Nameall");
+
+  int ndelcomm;
+  if (masslimitflag) ndelcomm = Nspec;
+  else ndelcomm = ndelspec;
+
+  double *deletecount;
+  memory->create(deletecount, ndelcomm, "reaxff/species:deletecount");
+  for (i = 0; i < ndelcomm; i++) deletecount[i] = 0;
+
+  int nmarklist;
+  int *marklist;
+  memory->create(marklist, nlocal, "reaxff/species:marklist");
+
+  for (m = 1; m <= Nmole; m++) {
+    localmass = totalmass = count = nmarklist = 0;
+    for (n = 0; n < ntypes; n++) Name[n] = 0;
+
+    for (i = 0; i < nlocal; i++) {
+      if (!(mask[i] & groupbit)) continue;
+      cid = nint(clusterID[i]);
+      if (cid == m) {
+        itype = atom->type[i]-1;
+        Name[itype]++;
+        count++;
+        marklist[nmarklist++] = i;
+        localmass += atom->mass[atom->type[i]];
+      }
+    }
+
+    MPI_Allreduce(&count, &count_tmp, 1, MPI_INT, MPI_SUM, world);
+    count = count_tmp;
+
+    MPI_Allreduce(Name, Nameall, ntypes, MPI_INT, MPI_SUM, world);
+    for (n = 0; n < ntypes; n++) Name[n] = Nameall[n];
+
+    MPI_Allreduce(&localmass, &totalmass, 1 , MPI_DOUBLE, MPI_SUM, world);
+
+    species_str = "";
+    for (j = 0; j < ntypes; j++) {
+      if (Name[j] != 0) {
+        if (eletype) species_str += eletype[j];
+        else species_str += ele[j];
+        if (Name[j] != 1) species_str += fmt::format("{}",Name[j]);
+      }
+    }
+
+    if (masslimitflag) {
+
+      // find corresponding moltype
+
+      if (totalmass > massmin && totalmass < massmax) {
+        for (j = 0; j < nmarklist; j++) {
+          mark[marklist[j]] = 1;
+          deletecount[Mol2Spec[m-1]] += 1.0 / (double) count;
+        }
+      }
+    } else {
+      if (count > 0) {
+        for (i = 0; i < ndelspec; i++) {
+          if (del_species[i] == species_str) {
+            for (j = 0; j < nmarklist; j++) {
+              mark[marklist[j]] = 1;
+              deletecount[i] += 1.0 / (double) count;
+            }
+            break;
+          }
+        }
+      }
+    }
+  }
+
+  // delete atoms. loop in reverse order to avoid copying marked atoms
+
+  ndel = ndelone = 0;
+  for (i = atom->nlocal-1; i >= 0; i--) {
+    if (mark[i] == 1) {
+      avec->copy(atom->nlocal-1,i,1);
+      atom->nlocal--;
+      ndelone++;
+    }
+  }
+
+  MPI_Allreduce(&ndelone, &ndel, 1, MPI_INT, MPI_SUM, world);
+
+  atom->natoms -= ndel;
+
+  if (me == 0) MPI_Reduce(MPI_IN_PLACE, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
+  else MPI_Reduce(deletecount, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
+
+  if (me == 0) {
+    if (masslimitflag) {
+      int printflag = 0;
+      for (int m = 0; m < Nspec; m++) {
+        if (deletecount[m] > 0) {
+          if (printflag == 0) {
+            fprintf(fdel, "Timestep %lld", update->ntimestep);
+            printflag = 1;
+          }
+          fprintf(fdel, " %g ", deletecount[m]);
+          for (j = 0; j < ntypes; j ++) {
+            int itemp = MolName[ntypes * m + j];
+            if (itemp != 0) {
+              if (eletype) fprintf(fdel, "%s", eletype[j]);
+              else fprintf(fdel, "%c", ele[j]);
+              if (itemp != 1) fprintf(fdel, "%d", itemp);
+            }
+          }
+        }
+      }
+      if (printflag) {
+        fprintf(fdel, "\n");
+        fflush(fdel);
+      }
+    } else {
+      int writeflag = 0;
+      for (i = 0; i < ndelspec; i++)
+        if (deletecount[i]) writeflag = 1;
+
+      if (writeflag) {
+        fprintf(fdel, "%lld", update->ntimestep);
+        for (i = 0; i < ndelspec; i++) {
+          fprintf(fdel, "\t%g", deletecount[i]);
+        }
+        fprintf(fdel, "\n");
+        fflush(fdel);
+      }
+    }
+  }
+
+  if (ndel && (atom->map_style != Atom::MAP_NONE)) {
+    atom->nghost = 0;
+    atom->map_init();
+    atom->map_set();
+  }
+
+  next_reneighbor = update->ntimestep;
+
+  memory->destroy(Nameall);
+  memory->destroy(marklist);
+  memory->destroy(mark);
+  memory->destroy(deletecount);
+}
+
+/* ---------------------------------------------------------------------- */
+
 double FixReaxFFSpecies::compute_vector(int n)
 {
   if (n == 0) return vector_nmole;
diff --git a/src/REAXFF/fix_reaxff_species.h b/src/REAXFF/fix_reaxff_species.h
index f441c3bc92..64d408ed24 100644
--- a/src/REAXFF/fix_reaxff_species.h
+++ b/src/REAXFF/fix_reaxff_species.h
@@ -45,19 +45,24 @@ class FixReaxFFSpecies : public Fix {
 
  protected:
   int me, nprocs, nmax, nlocal, ntypes, ntotal;
-  int nrepeat, nfreq, posfreq, compressed;
+  int nrepeat, nfreq, posfreq, compressed, ndelspec;
   int Nmoltype, vector_nmole, vector_nspec;
-  int *Name, *MolName, *NMol, *nd, *MolType, *molmap;
+  int *Name, *MolName, *NMol, *nd, *MolType, *molmap, *mark;
+  int *Mol2Spec;
   double *clusterID;
   AtomCoord *x0;
 
   double bg_cut;
   double **BOCut;
 
-  FILE *fp, *pos;
+  std::vector<std::string> del_species;
+
+  FILE *fp, *pos, *fdel;
   int eleflag, posflag, multipos, padflag, setupflag;
-  int singlepos_opened, multipos_opened;
-  char *ele, **eletype, *filepos;
+  int delflag, masslimitflag;
+  double massmin, massmax;
+  int singlepos_opened, multipos_opened, del_opened;
+  char *ele, **eletype, *filepos, *filedel;
 
   void Output_ReaxFF_Bonds(bigint, FILE *);
   AtomCoord chAnchor(AtomCoord, AtomCoord);
@@ -65,6 +70,7 @@ class FixReaxFFSpecies : public Fix {
   void SortMolecule(int &);
   void FindSpecies(int, int &);
   void WriteFormulas(int, int);
+  void DeleteSpecies(int, int);
   int CheckExistence(int, int);
 
   int nint(const double &);

From 204bba6ff70c5d8dab197265679cb9ba2a12e50a Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 10 Jun 2022 08:17:14 -0600
Subject: [PATCH 336/585] new options for fix mdi/aimd

---
 doc/src/fix_mdi_aimd.rst | 86 +++++++++++++++++++++++++++++-----------
 1 file changed, 62 insertions(+), 24 deletions(-)

diff --git a/doc/src/fix_mdi_aimd.rst b/doc/src/fix_mdi_aimd.rst
index 64bc4a3d6a..76524e2721 100644
--- a/doc/src/fix_mdi_aimd.rst
+++ b/doc/src/fix_mdi_aimd.rst
@@ -1,6 +1,6 @@
-.. index:: fix mdi/aimd
+.. index:: fix mdi/qm
 
-fix mdi/aimd command
+fix mdi/qm command
 ======================
 
 Syntax
@@ -8,11 +8,21 @@ Syntax
 
 .. parsed-literal::
 
-   fix ID group-ID mdi/aimd keyword
+   fix ID group-ID mdi/qm keyword
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
-* mdi/aimd = style name of this fix command
-* optional keyword = *plugin*
+* mdi/qm = style name of this fix command
+* zero or more keyword/value pairs may be appended
+* keyword = *plugin* or *add* of *every*
+
+  .. parsed-literal::
+
+       *plugin* args = none
+       *add* args = *yes* or *no*
+         yes = add returned value from server code to LAMMPS quantities
+         no = do not add returned values to LAMMPS quantities
+       *every* args = Nevery
+         Nevery = request values from server code once every Nevery steps
 
 Examples
 """"""""
@@ -26,17 +36,31 @@ Description
 """""""""""
 
 This command enables LAMMPS to act as a client with another server
-code to couple the two codes together to perform ab initio MD (AIMD)
-simulations.
+code that will compute the total energy, per-atom forces, and total
+virial for conformations and box size/shape that LAMMPS sends it.
 
-More specifically, this command causes LAMMPS to begin using the `MDI
-Library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_
-to run as an MDI driver (client), which sends MDI commands to an
-external MDI engine code (server) which in the case of AIMD is a
-quantum mechanics (QM) code, or could be LAMMPS itself, acting as a
-surrogate for a QM code.  See the :doc:`Howto mdi <Howto_mdi>` page
-for more information about how LAMMPS can operate as either an MDI
-driver or engine.
+Typically the server code will be a quantum code, hence the name of
+the fix.  However this is not required, the server code could be
+another classical molecular dynamics code or LAMMPS itself.  The
+server code must support use of the `MDI Library
+<https://molssi-mdi.github.io/MDI_Library/html/index.html>`_ as
+explained below.
+
+Example use cases for this fix are the following (discussed further
+below):
+
+* perform an ab intitio MD (AIMD) simulation with quantum forces
+* perform an energy minimziation with quantum forces
+* perform a nudged elatic band (NEB) calculation with quantum forces
+* LAMMPS reads or creates a series of configurations and requests a QM calculation for each one
+
+The code coupling performed by this command is done via the `MDI
+Library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_.
+LAMMPS runs as an MDI driver (client), and sends MDI commands to an
+external MDI engine code (server), e.g. a quantum code which has
+support for MDI.  See the :doc:`Howto mdi <Howto_mdi>` page for more
+information about how LAMMPS can operate as either an MDI driver or
+engine.
 
 The examples/mdi directory contains input scripts performing AIMD in
 this manner with LAMMPS acting as both a driver and an engine
@@ -47,11 +71,18 @@ MDI could be used in place of LAMMPS acting as a QM surrogate.  See
 the :doc:`Howto mdi <Howto_mdi>` page for a current list (March 2022)
 of such QM codes.
 
-The engine code can run either as a stand-alone code, launched at the
-same time as LAMMPS, or as a plugin library.  See the :doc:`mdi plugin
-<mdi>` command for how to trigger LAMMPS to load the plugin library.
-Again, the examples/mdi/README file explains how to launch both driver
-and engine codes so that engine is used in plugin mode.
+Engine codes can support MDI in either or both of two ways.  The
+engine code can support being used as a stand-alone code, launched at
+the same time as LAMMPS.  Or the engine code can support being used as
+a plugin library, which LAMMPS loads.  See the :doc:`mdi plugin <mdi>`
+command for how to trigger LAMMPS to load the plugin library.  The
+examples/mdi/README file explains both use cases: launching both the
+driver and engine as stand-alone codes or having the driver code load
+an engine as a plugin library.
+
+----------
+
+
 
 To use this fix with a plugin engine, you must specify the
 *plugin* keyword as the last argument, as illustrated above.
@@ -63,7 +94,9 @@ To use this fix with a plugin engine, you must specify the
 
 ----------
 
-This fix performs the timestepping portion of an AIMD simulation.
+----------
+
+This fix performs the timestepping portion of anAIMD simulation.
 Both LAMMPS and the engine code (QM or LAMMPS) should define the same
 system (simulation box, atoms and their types) in their respective
 input scripts.  LAMMPS then begins its timestepping.
@@ -83,11 +116,15 @@ This command is part of the MDI package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package
 <Build_package>` page for more info.
 
+Stored values by fix: energy, per-atoms forces, virial.
+
+
+
 To use LAMMPS as an MDI driver in conjunction with other MDI-enabled
 atomistic codes, the :doc:`units <units>` command should be used to
 specify *real* or *metal* units.  This will ensure the correct unit
-conversions between LAMMPS and MDI units, which the other codes will
-also perform in their preferred units.
+conversions between LAMMPS and MDI units.  The other code will also
+perform similar unit conversions into its preferred units.
 
 LAMMPS can also be used as an MDI driver in other unit choices it
 supports, e.g. *lj*, but then no unit conversion is performed.
@@ -100,4 +137,5 @@ Related commands
 Default
 """""""
 
-none
+The default for the optional keywords is add = yes, every = 1.
+

From ac48852b2d02005d1f92504a7d6474d4cdb808f7 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 10 Jun 2022 08:30:23 -0600
Subject: [PATCH 337/585] edits to 1st paragraph of description

---
 doc/src/compute_ave_sphere_atom.rst | 64 ++++++++++++++++-------------
 1 file changed, 36 insertions(+), 28 deletions(-)

diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst
index a6607356c9..48dbf377cb 100644
--- a/doc/src/compute_ave_sphere_atom.rst
+++ b/doc/src/compute_ave_sphere_atom.rst
@@ -35,18 +35,24 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates the local mass density and temperature
-for each atom and neighbors inside a spherical cutoff. The center-of-mass
-velocity of the atoms in the sphere is subtracted out before computing the
-temperature, which leaves only the thermal velocity, similar to :doc:`compute temp/com <compute_temp_com>`.
+Define a computation that calculates the local mass density and
+temperature for each atom based on its neighbors inside a spherical
+cutoff.  If an atom has M neighbors, then its local mass density is
+calculated as the sum of its mass and its M neighbor masses, divided
+by the volume of the cutoff sphere (or circle in 2d).  The local
+temperature of the atom is calculated as the temperature of the
+collection of M+1 atoms, after subtracting the center-of-mass velocity
+of the M+1 atoms from each of the M+1 atom's velocities.  This is
+effectively the thermal velocity of the neighborhood of the central
+atom, similar to :doc:`compute temp/com <compute_temp_com>`.
 
-The optional keyword *cutoff* defines the distance cutoff
-used when searching for neighbors. The default value is the cutoff
-specified by the pair style. If no pair style is defined, then a cutoff
-must be defined using this keyword. If the specified cutoff is larger than
-that of the pair_style plus neighbor skin (or no pair style is defined),
-the *comm_modify cutoff* option must also be set to match that of the
-*cutoff* keyword.
+The optional keyword *cutoff* defines the distance cutoff used when
+searching for neighbors. The default value is the cutoff specified by
+the pair style. If no pair style is defined, then a cutoff must be
+defined using this keyword. If the specified cutoff is larger than
+that of the pair_style plus neighbor skin (or no pair style is
+defined), the *comm_modify cutoff* option must also be set to match
+that of the *cutoff* keyword.
 
 The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
@@ -57,16 +63,16 @@ too frequently.
 
    If you have a bonded system, then the settings of
    :doc:`special_bonds <special_bonds>` command can remove pairwise
-   interactions between atoms in the same bond, angle, or dihedral.  This
-   is the default setting for the :doc:`special_bonds <special_bonds>`
-   command, and means those pairwise interactions do not appear in the
-   neighbor list.  Because this compute uses the neighbor list, it also means
-   those pairs will not be included in the order parameter.  This
-   difficulty can be circumvented by writing a dump file, and using the
-   :doc:`rerun <rerun>` command to compute the order parameter for
-   snapshots in the dump file.  The rerun script can use a
-   :doc:`special_bonds <special_bonds>` command that includes all pairs in
-   the neighbor list.
+   interactions between atoms in the same bond, angle, or dihedral.
+   This is the default setting for the :doc:`special_bonds
+   <special_bonds>` command, and means those pairwise interactions do
+   not appear in the neighbor list.  Because this compute uses the
+   neighbor list, it also means those pairs will not be included in
+   the order parameter.  This difficulty can be circumvented by
+   writing a dump file, and using the :doc:`rerun <rerun>` command to
+   compute the order parameter for snapshots in the dump file.  The
+   rerun script can use a :doc:`special_bonds <special_bonds>` command
+   that includes all pairs in the neighbor list.
 
 ----------
 
@@ -79,18 +85,20 @@ too frequently.
 Output info
 """""""""""
 
-This compute calculates a per-atom array with two columns: mass density in density
-:doc:`units <units>` and temperature in temperature :doc:`units <units>`.
+This compute calculates a per-atom array with two columns: mass
+density in density :doc:`units <units>` and temperature in temperature
+:doc:`units <units>`.
 
 These values can be accessed by any command that uses per-atom values
-from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
-page for an overview of LAMMPS output options.
+from a compute as input.  See the :doc:`Howto output <Howto_output>`
+doc page for an overview of LAMMPS output options.
 
 Restrictions
 """"""""""""
 
-This compute is part of the EXTRA-COMPUTE package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+This compute is part of the EXTRA-COMPUTE package.  It is only enabled
+if LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
@@ -100,5 +108,5 @@ Related commands
 Default
 """""""
 
-The option defaults are *cutoff* = pair style cutoff
+The option defaults are *cutoff* = pair style cutoff.
 

From ed702aab0539e0b4749ae24b3c36d3ac03dc87ad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 10 Jun 2022 13:00:36 -0400
Subject: [PATCH 338/585] update for renamed style names

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

diff --git a/src/.gitignore b/src/.gitignore
index de157734fc..220cd621db 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -997,8 +997,8 @@
 /neb.h
 /netcdf_units.cpp
 /netcdf_units.h
-/pair_3b_table.cpp
-/pair_3b_table.h
+/pair_threebody_table.cpp
+/pair_threebody_table.h
 /pair_adp.cpp
 /pair_adp.h
 /pair_agni.cpp
@@ -1293,8 +1293,8 @@
 /pair_sph_taitwater_morris.h
 /pair_sw.cpp
 /pair_sw.h
-/pair_sw_3b_table.cpp
-/pair_sw_3b_table.h
+/pair_sw_angle_table.cpp
+/pair_sw_angle_table.h
 /pair_sw_mod.cpp
 /pair_sw_mod.h
 /pair_tersoff.cpp

From 8346ae2565ecd51f9d12639aec85285e4a3ab86d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 10 Jun 2022 15:32:41 -0600
Subject: [PATCH 339/585] more edits

---
 doc/src/fix_mdi_aimd.rst | 39 ++++++++++++++++++---------------------
 1 file changed, 18 insertions(+), 21 deletions(-)

diff --git a/doc/src/fix_mdi_aimd.rst b/doc/src/fix_mdi_aimd.rst
index 76524e2721..7b87f369d7 100644
--- a/doc/src/fix_mdi_aimd.rst
+++ b/doc/src/fix_mdi_aimd.rst
@@ -13,16 +13,16 @@ Syntax
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * mdi/qm = style name of this fix command
 * zero or more keyword/value pairs may be appended
-* keyword = *plugin* or *add* of *every*
+* keyword = *plugin* or *every* or *add*
 
   .. parsed-literal::
 
-       *plugin* args = none
+       *plugin* args = none 
+       *every* args = Nevery
+         Nevery = request values from server code once every Nevery steps
        *add* args = *yes* or *no*
          yes = add returned value from server code to LAMMPS quantities
          no = do not add returned values to LAMMPS quantities
-       *every* args = Nevery
-         Nevery = request values from server code once every Nevery steps
 
 Examples
 """"""""
@@ -37,7 +37,8 @@ Description
 
 This command enables LAMMPS to act as a client with another server
 code that will compute the total energy, per-atom forces, and total
-virial for conformations and box size/shape that LAMMPS sends it.
+virial for atom conformations and simulation box size/shapes that
+LAMMPS sends it.
 
 Typically the server code will be a quantum code, hence the name of
 the fix.  However this is not required, the server code could be
@@ -52,7 +53,7 @@ below):
 * perform an ab intitio MD (AIMD) simulation with quantum forces
 * perform an energy minimziation with quantum forces
 * perform a nudged elatic band (NEB) calculation with quantum forces
-* LAMMPS reads or creates a series of configurations and requests a QM calculation for each one
+* requests a QM calculation for a series of independent systems which LAMMPS reads or generates
 
 The code coupling performed by this command is done via the `MDI
 Library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_.
@@ -62,23 +63,23 @@ support for MDI.  See the :doc:`Howto mdi <Howto_mdi>` page for more
 information about how LAMMPS can operate as either an MDI driver or
 engine.
 
-The examples/mdi directory contains input scripts performing AIMD in
-this manner with LAMMPS acting as both a driver and an engine
+The examples/mdi directory contains input scripts using this fix, with
+two instances of LAMMPS acting as both a driver and an engine
 (surrogate for a QM code).  The examples/mdi/README file explains how
-to launch both driver and engine codes so that they communicate using
+to launch two driver and engine codes so that they communicate using
 the MDI library via either MPI or sockets.  Any QM code that supports
 MDI could be used in place of LAMMPS acting as a QM surrogate.  See
 the :doc:`Howto mdi <Howto_mdi>` page for a current list (March 2022)
 of such QM codes.
 
-Engine codes can support MDI in either or both of two ways.  The
-engine code can support being used as a stand-alone code, launched at
-the same time as LAMMPS.  Or the engine code can support being used as
-a plugin library, which LAMMPS loads.  See the :doc:`mdi plugin <mdi>`
-command for how to trigger LAMMPS to load the plugin library.  The
-examples/mdi/README file explains both use cases: launching both the
-driver and engine as stand-alone codes or having the driver code load
-an engine as a plugin library.
+Engine codes can support MDI in either or both of two ways.  It can
+support being used as a stand-alone code, launched at the same time as
+LAMMPS.  Or it can support being used as a plugin library, which
+LAMMPS loads.  See the :doc:`mdi plugin <mdi>` command for how to
+trigger LAMMPS to load the plugin library.  The examples/mdi/README
+file explains both use cases: launching both the driver and engine as
+stand-alone codes or having the driver code load an engine as a plugin
+library.
 
 ----------
 
@@ -87,10 +88,6 @@ an engine as a plugin library.
 To use this fix with a plugin engine, you must specify the
 *plugin* keyword as the last argument, as illustrated above.
 
-.. note::
-
-   As of April 2022, the *plugin* keyword is needed.  In a future
-   version of the MDI library it will no longer be necessary.
 
 ----------
 

From ef48fd2d9ce71163a418412aa0423a985bf6058f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 12 Jun 2022 23:36:43 -0400
Subject: [PATCH 340/585] remove unused imports

---
 examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py | 2 +-
 python/install.py                                       | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py b/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py
index 0daf62b1b0..2307f3d413 100644
--- a/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py
+++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py
@@ -1,5 +1,5 @@
 import numpy as np
-from lammps import lammps, LAMMPS_INT, LMP_STYLE_GLOBAL, LMP_VAR_EQUAL, LMP_VAR_ATOM
+from lammps import lammps, LMP_VAR_EQUAL
 
 # method for rotating elastic constants
 
diff --git a/python/install.py b/python/install.py
index 03b3366ba6..e3a4dc9251 100644
--- a/python/install.py
+++ b/python/install.py
@@ -11,7 +11,7 @@ independently and used to build the wheel without installing it.
 """
 
 from __future__ import print_function
-import sys,os,shutil,time,glob,subprocess
+import sys,os,shutil,glob,subprocess
 from argparse import ArgumentParser
 
 parser = ArgumentParser(prog='install.py',

From 9ac17d2ff8d77c27408299c1c64c1ed3a9cd7e2b Mon Sep 17 00:00:00 2001
From: Evan Weinberg <eweinberg@nvidia.com>
Date: Mon, 13 Jun 2022 09:19:24 -0700
Subject: [PATCH 341/585] Commit of Pair MEAM WIP Kokkos port. Currently
 compiles but does not work.

---
 src/Depend.sh                       |   4 +
 src/KOKKOS/Install.sh               |   9 +
 src/KOKKOS/math_special_kokkos.h    |  12 +
 src/KOKKOS/meam_dens_final_kokkos.h | 181 ++++++++
 src/KOKKOS/meam_dens_init_kokkos.h  | 554 ++++++++++++++++++++++++
 src/KOKKOS/meam_force_kokkos.h      | 554 ++++++++++++++++++++++++
 src/KOKKOS/meam_funcs_kokkos.h      | 326 ++++++++++++++
 src/KOKKOS/meam_impl_kokkos.h       |  72 ++++
 src/KOKKOS/meam_kokkos.h            | 142 +++++++
 src/KOKKOS/meam_setup_done_kokkos.h |  71 ++++
 src/KOKKOS/pair_meam_kokkos.cpp     | 633 ++++++++++++++++++++++++++++
 src/KOKKOS/pair_meam_kokkos.h       | 166 ++++++++
 src/MEAM/meam.h                     |   2 +-
 src/MEAM/pair_meam.cpp              |   2 +
 src/MEAM/pair_meam.h                |   4 +-
 15 files changed, 2729 insertions(+), 3 deletions(-)
 create mode 100644 src/KOKKOS/meam_dens_final_kokkos.h
 create mode 100644 src/KOKKOS/meam_dens_init_kokkos.h
 create mode 100644 src/KOKKOS/meam_force_kokkos.h
 create mode 100644 src/KOKKOS/meam_funcs_kokkos.h
 create mode 100644 src/KOKKOS/meam_impl_kokkos.h
 create mode 100644 src/KOKKOS/meam_kokkos.h
 create mode 100644 src/KOKKOS/meam_setup_done_kokkos.h
 create mode 100644 src/KOKKOS/pair_meam_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_meam_kokkos.h

diff --git a/src/Depend.sh b/src/Depend.sh
index 8046fd2636..98f3e5de4f 100755
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -127,6 +127,10 @@ if (test $1 = "MANYBODY") then
   depend OPENMP
 fi
 
+if (test $1 = "MEAM") then
+  depend KOKKOS
+fi
+
 if (test $1 = "MOLECULE") then
   depend EXTRA-MOLECULE
   depend GPU
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 022da7855a..952f21e403 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -207,6 +207,13 @@ action nbin_ssa_kokkos.cpp nbin_ssa.cpp
 action nbin_ssa_kokkos.h nbin_ssa.h
 action math_special_kokkos.cpp
 action math_special_kokkos.h
+action meam_setup_done_kokkos.h meam_setup_done.cpp
+action meam_kokkos.h meam.h
+action meam_impl_kokkos.h meam_impl.cpp
+action meam_funcs_kokkos.h meam_funcs.cpp
+action meam_force_kokkos.h meam_force.cpp
+action meam_dens_init_kokkos.h meam_dens_init.cpp
+action meam_dens_final_kokkos.h meam_dens_final.cpp
 action min_cg_kokkos.cpp
 action min_cg_kokkos.h
 action min_kokkos.cpp
@@ -287,6 +294,8 @@ action pair_lj_gromacs_kokkos.cpp pair_lj_gromacs.cpp
 action pair_lj_gromacs_kokkos.h pair_lj_gromacs.h
 action pair_lj_sdk_kokkos.cpp pair_lj_sdk.cpp
 action pair_lj_sdk_kokkos.h pair_lj_sdk.h
+action pair_meam_kokkos.h pair_meam.h
+action pair_meam_kokkos.cpp pair_meam.cpp
 action pair_morse_kokkos.cpp
 action pair_morse_kokkos.h
 action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp
diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h
index 802d1c2979..f2d23a65eb 100644
--- a/src/KOKKOS/math_special_kokkos.h
+++ b/src/KOKKOS/math_special_kokkos.h
@@ -50,6 +50,18 @@ namespace MathSpecialKokkos {
 #endif
   }
 
+#define FM_DOUBLE_LOG2OFE  1.4426950408889634074
+  // fast e**x function for little endian CPUs, falls back to libc on other platforms
+  KOKKOS_INLINE_FUNCTION
+  static double fm_exp(double x)
+  {
+#if defined(__BYTE_ORDER__) && (__BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__)
+    return exp2_x86(FM_DOUBLE_LOG2OFE * x);
+#else
+    return ::exp(x);
+#endif
+  }
+
   // x**2, use instead of pow(x,2.0)
   KOKKOS_INLINE_FUNCTION
   static double square(const double &x) { return x*x; }
diff --git a/src/KOKKOS/meam_dens_final_kokkos.h b/src/KOKKOS/meam_dens_final_kokkos.h
new file mode 100644
index 0000000000..b44a8af3bd
--- /dev/null
+++ b/src/KOKKOS/meam_dens_final_kokkos.h
@@ -0,0 +1,181 @@
+#include "meam_kokkos.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+
+template<class DeviceType>
+void
+MEAMKokkos<DeviceType>::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom, double* eng_vdwl,
+                      typename ArrayTypes<DeviceType>::t_efloat_1d eatom, int ntype, typename AT::t_int_1d_randomread type, typename AT::t_int_1d_randomread fmap, int& errorflag)
+{
+  EV_FLOAT ev;
+  ev.evdwl = *eng_vdwl;
+  this->eflag_either = eflag_either;
+  this->eflag_global = eflag_global;
+  this->eflag_atom = eflag_atom;
+  this->d_eatom = eatom;
+  this->ntype = ntype;
+  this->type = type;
+  this->fmap = fmap;
+
+  //     Complete the calculation of density
+
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMDensFinal>(0,nlocal),*this,ev);
+  *eng_vdwl = ev.evdwl;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void MEAMKokkos<DeviceType>::operator()(TagMEAMDensFinal, const int &i, EV_FLOAT& ev) const {
+
+  lattice_t elti;
+  int m;
+  int errorflag;
+  F_FLOAT rhob, G, dG, Gbar, dGbar, gam, shp[3], Z;
+  F_FLOAT B, denom, rho_bkgd;
+
+  // may or may not be legal
+    elti = static_cast<lattice_t>(fmap[type[i]]);
+    if (elti >= 0) {
+      d_rho1[i] = 0.0;
+      d_rho2[i] = -1.0 / 3.0 * d_arho2b[i] * d_arho2b[i];
+      d_rho3[i] = 0.0;
+      for (m = 0; m < 3; m++) {
+        d_rho1[i] = d_rho1[i] + d_arho1(i,m) * d_arho1(i,m);
+        d_rho3[i] = d_rho3[i] - 3.0 / 5.0 * d_arho3b(i,m) * d_arho3b(i,m);
+      }
+      for (m = 0; m < 6; m++) {
+        d_rho2[i] = d_rho2[i] + v2D[m] * d_arho2(i,m) * d_arho2(i,m);
+      }
+      for (m = 0; m < 10; m++) {
+        d_rho3[i] = d_rho3[i] + v3D[m] * d_arho3(i,m) * d_arho3(i,m);
+      }
+
+      if (d_rho0[i] > 0.0) {
+        if (this->ialloy == 1) {
+          d_t_ave(i,0) = fdiv_zero_kk(d_t_ave(i,0), d_tsq_ave(i,0));
+          d_t_ave(i,1) = fdiv_zero_kk(d_t_ave(i,1), d_tsq_ave(i,1));
+          d_t_ave(i,2) = fdiv_zero_kk(d_t_ave(i,2), d_tsq_ave(i,2));
+        } else if (this->ialloy == 2) {
+          d_t_ave(i,0) = this->t1_meam[elti];
+          d_t_ave(i,1) = this->t2_meam[elti];
+          d_t_ave(i,2) = this->t3_meam[elti];
+        } else {
+          d_t_ave(i,0) = d_t_ave(i,0) / d_rho0[i];
+          d_t_ave(i,1) = d_t_ave(i,1) / d_rho0[i];
+          d_t_ave(i,2) = d_t_ave(i,2) / d_rho0[i];
+        }
+      }
+
+      d_gamma[i] = d_t_ave(i,0) * d_rho1[i] + d_t_ave(i,1) * d_rho2[i] + d_t_ave(i,2) * d_rho3[i];
+
+      if (d_rho0[i] > 0.0) {
+        d_gamma[i] = d_gamma[i] / (d_rho0[i] * d_rho0[i]);
+      }
+
+      // need to double check, the analogous function is
+      // Z = get_Zij(this->lattce_meam[elti][elti]); in the non-KOKKOS version?
+      Z = get_Zij(elti);
+
+      G = G_gam(d_gamma[i], this->ibar_meam[elti], errorflag);
+      if (errorflag != 0)
+      {
+        //char str[128];
+        //sprintf(str,"MEAMKokkos library error %d",errorflag);
+        //error->one(FLERR,str);
+        return;
+      }
+      get_shpfcn(this->lattce_meam[elti][elti], shp);
+      if (this->ibar_meam[elti] <= 0) {
+        Gbar = 1.0;
+        dGbar = 0.0;
+      } else {
+        if (this->mix_ref_t == 1) {
+          gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
+        } else {
+          gam = (this->t1_meam[elti] * shp[0] + this->t2_meam[elti] * shp[1] + this->t3_meam[elti] * shp[2]) /
+                (Z * Z);
+        }
+        Gbar = G_gam(gam, this->ibar_meam[elti], errorflag);
+      }
+      d_rho[i] = d_rho0[i] * G;
+
+      if (this->mix_ref_t == 1) {
+        if (this->ibar_meam[elti] <= 0) {
+          Gbar = 1.0;
+          dGbar = 0.0;
+        } else {
+          gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
+          Gbar = dG_gam(gam, this->ibar_meam[elti], dGbar);
+        }
+        rho_bkgd = this->rho0_meam[elti] * Z * Gbar;
+      } else {
+        if (this->bkgd_dyn == 1) {
+          rho_bkgd = this->rho0_meam[elti] * Z;
+        } else {
+          rho_bkgd = this->rho_ref_meam[elti];
+        }
+      }
+      rhob = d_rho[i] / rho_bkgd;
+      denom = 1.0 / rho_bkgd;
+
+      G = dG_gam(d_gamma[i], this->ibar_meam[elti], dG);
+
+      d_dgamma1[i] = (G - 2 * dG * d_gamma[i]) * denom;
+
+      if (!iszero_kk(d_rho0[i])) {
+        d_dgamma2[i] = (dG / d_rho0[i]) * denom;
+      } else {
+        d_dgamma2[i] = 0.0;
+      }
+
+      //     dgamma3 is nonzero only if we are using the "mixed" rule for
+      //     computing t in the reference system (which is not correct, but
+      //     included for backward compatibility
+      if (this->mix_ref_t == 1) {
+        d_dgamma3[i] = d_rho0[i] * G * dGbar / (Gbar * Z * Z) * denom;
+      } else {
+        d_dgamma3[i] = 0.0;
+      }
+
+      B = this->A_meam[elti] * this->Ec_meam[elti][elti];
+
+      if (!iszero_kk(rhob)) {
+        if (this->emb_lin_neg == 1 && rhob <= 0) {
+          d_frhop[i] = -B;
+        } else {
+          d_frhop[i] = B * (log(rhob) + 1.0);
+        }
+        if (eflag_either != 0) {
+          if (eflag_global != 0) {
+            if (this->emb_lin_neg == 1 && rhob <= 0) {
+              //*eng_vdwl = *eng_vdwl - B * rhob;
+              ev.evdwl = ev.evdwl - B * rhob;
+            } else {
+              //*eng_vdwl = *eng_vdwl + B * rhob * log(rhob);
+              ev.evdwl = ev.evdwl + B * rhob * log(rhob);
+            }
+          }
+          if (eflag_atom != 0) {
+            if (this->emb_lin_neg == 1 && rhob <= 0) {
+              d_eatom[i] = d_eatom[i] - B * rhob;
+            } else {
+              d_eatom[i] = d_eatom[i] + B * rhob * log(rhob);
+            }
+          }
+        }
+      } else {
+        if (this->emb_lin_neg == 1) {
+          d_frhop[i] = -B;
+        } else {
+          d_frhop[i] = B;
+        }
+      }
+    }
+    if (errorflag)
+    {
+        //char str[128];
+        //sprintf(str,"MEAMKokkos library error %d",errorflag);
+        //error->one(FLERR,str);
+    }
+}
diff --git a/src/KOKKOS/meam_dens_init_kokkos.h b/src/KOKKOS/meam_dens_init_kokkos.h
new file mode 100644
index 0000000000..c3dfdbbcb8
--- /dev/null
+++ b/src/KOKKOS/meam_dens_init_kokkos.h
@@ -0,0 +1,554 @@
+#include "meam_kokkos.h"
+#include "math_special.h"
+#include "mpi.h"
+
+using namespace LAMMPS_NS;
+using namespace MathSpecialKokkos;
+
+template<class DeviceType>
+template<int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION
+void MEAMKokkos<DeviceType>::operator()(TagMEAMDensInit<NEIGHFLAG>, const int &i, EV_FLOAT &ev) const {
+  int ii, offsetval;
+  ii = d_ilist_half[i];
+  offsetval = d_offset[i];
+  //     Compute screening function and derivatives
+  this->template getscreen<NEIGHFLAG>(ii, offsetval, x, d_numneigh_half, 
+            d_numneigh_full, ntype, type, fmap);
+
+  //     Calculate intermediate density terms to be communicated
+  this->template calc_rho1<NEIGHFLAG>(ii, ntype, type, fmap, x, d_numneigh_half, offsetval);
+  ev.evdwl += d_numneigh_half[i];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void MEAMKokkos<DeviceType>::operator()(TagMEAMInitialize, const int &i) const {
+    d_rho0[i] = 0.0;
+    d_arho2b[i] = 0.0;
+    d_arho1(i,0) = d_arho1(i,1) = d_arho1(i,2) = 0.0;
+    for (int j = 0; j < 6; j++)
+      d_arho2(i,j) = 0.0;
+    for (int j = 0; j < 10; j++)
+      d_arho3(i,j) = 0.0;
+    d_arho3b(i,0) = d_arho3b(i,1) = d_arho3b(i,2) = 0.0;
+    d_t_ave(i,0) = d_t_ave(i,1) = d_t_ave(i,2) = 0.0;
+    d_tsq_ave(i,0) = d_tsq_ave(i,1) = d_tsq_ave(i,2) = 0.0;
+}
+
+template<class DeviceType>
+void
+MEAMKokkos<DeviceType>::meam_dens_setup(int atom_nmax, int nall, int n_neigh)
+{
+  MemoryKokkos *memoryKK = (MemoryKokkos *)memory;
+
+  // grow local arrays if necessary
+
+  if (atom_nmax > nmax) {
+    memoryKK->destroy_kokkos(k_rho,rho);
+    memoryKK->destroy_kokkos(k_rho0,rho0);
+    memoryKK->destroy_kokkos(k_rho1,rho1);
+    memoryKK->destroy_kokkos(k_rho2,rho2);
+    memoryKK->destroy_kokkos(k_rho3,rho3);
+    memoryKK->destroy_kokkos(k_frhop,frhop);
+    memoryKK->destroy_kokkos(k_gamma,gamma);
+    memoryKK->destroy_kokkos(k_dgamma1,dgamma1);
+    memoryKK->destroy_kokkos(k_dgamma2,dgamma2);
+    memoryKK->destroy_kokkos(k_dgamma3,dgamma3);
+    memoryKK->destroy_kokkos(k_arho2b,arho2b);
+    memoryKK->destroy_kokkos(k_arho1,arho1);
+    memoryKK->destroy_kokkos(k_arho2,arho2);
+    memoryKK->destroy_kokkos(k_arho3,arho3);
+    memoryKK->destroy_kokkos(k_arho3b,arho3b);
+    memoryKK->destroy_kokkos(k_t_ave,t_ave);
+    memoryKK->destroy_kokkos(k_tsq_ave,tsq_ave);
+
+    nmax = atom_nmax;
+//    memory->create(rho, nmax, "pair:rho");
+    k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax);
+    d_rho = k_rho.template view<DeviceType>();
+    h_rho = k_rho.h_view;
+ //   memory->create(rho0, nmax, "pair:rho0");
+    k_rho0 = DAT::tdual_ffloat_1d("pair:rho0",nmax);
+    d_rho0 = k_rho0.template view<DeviceType>();
+    h_rho0 = k_rho0.h_view;
+    //memory->create(rho1, nmax, "pair:rho1");
+    k_rho1 = DAT::tdual_ffloat_1d("pair:rho1",nmax);
+    d_rho1 = k_rho1.template view<DeviceType>();
+    h_rho1 = k_rho1.h_view;
+    //memory->create(rho2, nmax, "pair:rho2");
+    k_rho2 = DAT::tdual_ffloat_1d("pair:rho2",nmax);
+    d_rho2 = k_rho2.template view<DeviceType>();
+    h_rho2 = k_rho2.h_view;
+    //memory->create(rho3, nmax, "pair:rho3");
+    k_rho3 = DAT::tdual_ffloat_1d("pair:rho3",nmax);
+    d_rho3 = k_rho3.template view<DeviceType>();
+    h_rho3 = k_rho3.h_view;
+    //memory->create(frhop, nmax, "pair:frhop");
+    k_frhop = DAT::tdual_ffloat_1d("pair:frhop",nmax);
+    d_frhop = k_frhop.template view<DeviceType>();
+    h_frhop = k_frhop.h_view;
+    //memory->create(gamma, nmax, "pair:gamma");
+    k_gamma = DAT::tdual_ffloat_1d("pair:gamma",nmax);
+    d_gamma = k_gamma.template view<DeviceType>();
+    h_gamma = k_gamma.h_view;
+    //memory->create(dgamma1, nmax, "pair:dgamma1");
+    k_dgamma1 = DAT::tdual_ffloat_1d("pair:dgamma1",nmax);
+    d_dgamma1 = k_dgamma1.template view<DeviceType>();
+    h_dgamma1 = k_dgamma1.h_view;
+    //memory->create(dgamma2, nmax, "pair:dgamma2");
+    k_dgamma2 = DAT::tdual_ffloat_1d("pair:dgamma2",nmax);
+    d_dgamma2 = k_dgamma2.template view<DeviceType>();
+    h_dgamma2 = k_dgamma2.h_view;
+    //memory->create(dgamma3, nmax, "pair:dgamma3");
+    k_dgamma3 = DAT::tdual_ffloat_1d("pair:dgamma3",nmax);
+    d_dgamma3 = k_dgamma3.template view<DeviceType>();
+    h_dgamma3 = k_dgamma3.h_view;
+    //memory->create(arho2b, nmax, "pair:arho2b");
+    k_arho2b = DAT::tdual_ffloat_1d("pair:arho2b",nmax);
+    d_arho2b = k_arho2b.template view<DeviceType>();
+    h_arho2b = k_arho2b.h_view;
+    //memory->create(arho1, nmax, 3, "pair:arho1");
+    k_arho1 = DAT::tdual_ffloat_2d("pair:arho1",nmax, 3);
+    d_arho1 = k_arho1.template view<DeviceType>();
+    h_arho1 = k_arho1.h_view;
+    //memory->create(arho2, nmax, 6, "pair:arho2");
+    k_arho2 = DAT::tdual_ffloat_2d("pair:arho2",nmax, 6);
+    d_arho2 = k_arho2.template view<DeviceType>();
+    h_arho2 = k_arho2.h_view;
+    //memory->create(arho3, nmax, 10, "pair:arho3");
+    k_arho3 = DAT::tdual_ffloat_2d("pair:arho3",nmax, 10);
+    d_arho3 = k_arho3.template view<DeviceType>();
+    h_arho3 = k_arho3.h_view;
+    //memory->create(arho3b, nmax, 3, "pair:arho3b");
+    k_arho3b = DAT::tdual_ffloat_2d("pair:arho3b",nmax, 3);
+    d_arho3b = k_arho3b.template view<DeviceType>();
+    h_arho3b = k_arho3b.h_view;
+    //memory->create(t_ave, nmax, 3, "pair:t_ave");
+    k_t_ave = DAT::tdual_ffloat_2d("pair:t_ave",nmax, 3);
+    d_t_ave = k_t_ave.template view<DeviceType>();
+    h_t_ave = k_t_ave.h_view;
+    //memory->create(tsq_ave, nmax, 3, "pair:tsq_ave");
+    k_tsq_ave = DAT::tdual_ffloat_2d("pair:tsq_ave",nmax, 3);
+    d_tsq_ave = k_tsq_ave.template view<DeviceType>();
+    h_tsq_ave = k_tsq_ave.h_view;
+  }
+
+  if (n_neigh > maxneigh) {
+    memoryKK->destroy_kokkos(k_scrfcn,scrfcn);
+    memoryKK->destroy_kokkos(k_dscrfcn,dscrfcn);
+    memoryKK->destroy_kokkos(k_fcpair,fcpair);
+    maxneigh = n_neigh;
+   // memory->create(scrfcn, maxneigh, "pair:scrfcn");
+    k_scrfcn = DAT::tdual_ffloat_1d("pair:scrfcn", maxneigh);
+    d_scrfcn = k_scrfcn.template view<DeviceType>();
+    h_scrfcn = k_scrfcn.h_view;
+    //memory->create(dscrfcn, maxneigh, "pair:dscrfcn");
+    k_dscrfcn = DAT::tdual_ffloat_1d("pair:dscrfcn", maxneigh);
+    d_dscrfcn = k_dscrfcn.template view<DeviceType>();
+    h_dscrfcn = k_dscrfcn.h_view;
+    //memory->create(fcpair, maxneigh, "pair:fcpair");
+    k_fcpair = DAT::tdual_ffloat_1d("pair:fcpair", maxneigh);
+    d_fcpair = k_fcpair.template view<DeviceType>();
+    h_fcpair = k_fcpair.h_view;
+  }
+
+  // zero out local arrays
+
+   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagMEAMInitialize>(0, nall),*this);   
+}
+
+template<class DeviceType>
+void
+MEAMKokkos<DeviceType>::meam_dens_init(int inum_half, int ntype, typename AT::t_int_1d_randomread type, typename AT::t_int_1d_randomread fmap, typename AT::t_x_array_randomread x, typename AT::t_int_1d_randomread d_numneigh_half, typename AT::t_int_1d_randomread d_numneigh_full,
+                     int *fnoffset, typename AT::t_int_1d_randomread d_ilist_half, typename AT::t_neighbors_2d d_neighbors_half, typename AT::t_neighbors_2d d_neighbors_full, typename AT::t_int_1d_randomread d_offset, int neighflag)
+{
+  EV_FLOAT ev;
+ 
+  ev.evdwl = 0; 
+  this->ntype = ntype;
+  this->type = type;
+  this->fmap = fmap;
+  this->x = x;
+  this->d_numneigh_half = d_numneigh_half;
+  this->d_numneigh_full = d_numneigh_full;
+  this->d_ilist_half = d_ilist_half;
+  this->d_neighbors_half = d_neighbors_half;
+  this->d_neighbors_full = d_neighbors_full;
+  this->d_offset = d_offset;
+  if (neighflag == FULL)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMDensInit<FULL> >(0,inum_half),*this, ev);
+  else if (neighflag == HALF)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMDensInit<HALF> >(0,inum_half),*this, ev);
+  else if (neighflag == HALFTHREAD)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMDensInit<HALFTHREAD> >(0,inum_half),*this, ev);
+  *fnoffset = (int)ev.evdwl;
+}
+
+// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+template<class DeviceType>
+template<int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION
+void
+MEAMKokkos<DeviceType>::getscreen(int i, int offset, typename AT::t_x_array_randomread x, typename AT::t_int_1d_randomread numneigh_half,
+                typename AT::t_int_1d_randomread numneigh_full, int /*ntype*/, typename AT::t_int_1d_randomread type, typename AT::t_int_1d_randomread fmap)
+const {
+  int jn, j, kn, k;
+  int elti, eltj, eltk;
+  X_FLOAT xitmp, yitmp, zitmp, delxij, delyij, delzij;
+  F_FLOAT  rij2, rij;
+  X_FLOAT xjtmp, yjtmp, zjtmp, delxik, delyik, delzik;
+  F_FLOAT  rik2 /*,rik*/;
+  X_FLOAT xktmp, yktmp, zktmp, delxjk, delyjk, delzjk;
+  F_FLOAT  rjk2 /*,rjk*/;
+  X_FLOAT xik, xjk;
+  F_FLOAT sij, fcij, sfcij, dfcij, sikj, dfikj, cikj;
+  F_FLOAT Cmin, Cmax, delc, /*ebound,*/ a, coef1, coef2;
+  F_FLOAT dCikj;
+  F_FLOAT rnorm, fc, dfc, drinv;
+
+  drinv = 1.0 / this->delr_meam;
+  elti = fmap[type[i]];
+  if (elti < 0) return;
+
+  xitmp = x(i,0);
+  yitmp = x(i,1);
+  zitmp = x(i,2);
+
+  for (jn = 0; jn < numneigh_half[i]; jn++) {
+    //j = firstneigh[jn];
+    j = d_neighbors_half(i,jn);
+
+    eltj = fmap[type[j]];
+    if (eltj < 0) continue;
+
+    //     First compute screening function itself, sij
+    xjtmp = x(j,0);
+    yjtmp = x(j,1);
+    zjtmp = x(j,2);
+    delxij = xjtmp - xitmp;
+    delyij = yjtmp - yitmp;
+    delzij = zjtmp - zitmp;
+
+    rij2 = delxij * delxij + delyij * delyij + delzij * delzij;
+    rij = sqrt(rij2);
+
+    double rbound = this->ebound_meam[elti][eltj] * rij2;
+    if (rij > this->rc_meam) {
+      fcij = 0.0;
+      dfcij = 0.0;
+      sij = 0.0;
+    } else {
+      rnorm = (this->rc_meam - rij) * drinv;
+      sij = 1.0;
+
+      //     if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse
+      for (kn = 0; kn < numneigh_full[i]; kn++) {
+        //k = firstneigh_full[kn];
+        k = d_neighbors_full(i,kn);
+        eltk = fmap[type[k]];
+        if (eltk < 0) continue;
+        if (k == j) continue;
+
+        delxjk = x(k,0) - xjtmp;
+        delyjk = x(k,1) - yjtmp;
+        delzjk = x(k,2) - zjtmp;
+        rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
+        if (rjk2 > rbound) continue;
+
+        delxik = x(k,0) - xitmp;
+        delyik = x(k,1) - yitmp;
+        delzik = x(k,2) - zitmp;
+        rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
+        if (rik2 > rbound) continue;
+
+        xik = rik2 / rij2;
+        xjk = rjk2 / rij2;
+        a = 1 - (xik - xjk) * (xik - xjk);
+        //     if a < 0, then ellipse equation doesn't describe this case and
+        //     atom k can't possibly screen i-j
+        if (a <= 0.0) continue;
+
+        cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
+        Cmax = this->Cmax_meam[elti][eltj][eltk];
+        Cmin = this->Cmin_meam[elti][eltj][eltk];
+        if (cikj >= Cmax) continue;
+        //     note that cikj may be slightly negative (within numerical
+        //     tolerance) if atoms are colinear, so don't reject that case here
+        //     (other negative cikj cases were handled by the test on "a" above)
+        else if (cikj <= Cmin) {
+          sij = 0.0;
+          break;
+        } else {
+       delc = Cmax - Cmin;
+          cikj = (cikj - Cmin) / delc;
+          sikj = fcut(cikj);
+        }
+        sij *= sikj;
+      }
+
+      fc = dfcut(rnorm, dfc);
+      fcij = fc;
+      dfcij = dfc * drinv;
+    }
+    //     Now compute derivatives
+    d_dscrfcn[offset+jn] = 0.0;
+    sfcij = sij * fcij;
+    if (iszero_kk(sfcij) || iszero_kk(sfcij - 1.0))
+    {
+      d_scrfcn[offset+jn] = sij;
+      d_fcpair[offset+jn] = fcij;
+      continue;
+      //goto LABEL_100;
+    }
+
+    for (kn = 0; kn < numneigh_full[i]; kn++) {
+      //k = firstneigh_full[kn];
+      k = d_neighbors_full(i,kn);
+      if (k == j) continue;
+      eltk = fmap[type[k]];
+      if (eltk < 0) continue;
+
+      xktmp = x(k,0);
+      yktmp = x(k,1);
+      zktmp = x(k,2);
+      delxjk = xktmp - xjtmp;
+      delyjk = yktmp - yjtmp;
+      delzjk = zktmp - zjtmp;
+      rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
+      if (rjk2 > rbound) continue;
+
+      delxik = xktmp - xitmp;
+      delyik = yktmp - yitmp;
+      delzik = zktmp - zitmp;
+      rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
+      if (rik2 > rbound) continue;
+
+      xik = rik2 / rij2;
+      xjk = rjk2 / rij2;
+      a = 1 - (xik - xjk) * (xik - xjk);
+      //     if a < 0, then ellipse equation doesn't describe this case and
+      //     atom k can't possibly screen i-j
+      if (a <= 0.0) continue;
+
+      cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
+      Cmax = this->Cmax_meam[elti][eltj][eltk];
+      Cmin = this->Cmin_meam[elti][eltj][eltk];
+      if (cikj >= Cmax) {
+        continue;
+        //     Note that cikj may be slightly negative (within numerical
+        //     tolerance) if atoms are colinear, so don't reject that case
+        //     here
+        //     (other negative cikj cases were handled by the test on "a"
+        //     above)
+        //     Note that we never have 0<cikj<Cmin here, else sij=0
+        //     (rejected above)
+      } else {
+        delc = Cmax - Cmin;
+        cikj = (cikj - Cmin) / delc;
+        sikj = dfcut(cikj, dfikj);
+        coef1 = dfikj / (delc * sikj);
+        dCikj = dCfunc(rij2, rik2, rjk2);
+        d_dscrfcn[offset+jn] = d_dscrfcn[offset+jn] + coef1 * dCikj;
+      }
+    }
+    coef1 = sfcij;
+    coef2 = sij * dfcij / rij;
+    d_dscrfcn[offset+jn] = d_dscrfcn[offset+jn] * coef1 - coef2;
+
+    //LABEL_100:
+    d_scrfcn[offset+jn] = sij;
+    d_fcpair[offset+jn] = fcij;
+  }
+}
+
+// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+template<class DeviceType>
+template<int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION
+void
+MEAMKokkos<DeviceType>::calc_rho1(int i, int /*ntype*/, typename AT::t_int_1d_randomread type, typename AT::t_int_1d_randomread fmap, typename AT::t_x_array_randomread x, typename AT::t_int_1d_randomread numneigh,
+                int offset) const
+{
+  int jn, j, m, n, p, elti, eltj;
+  int nv2, nv3;
+  X_FLOAT xtmp, ytmp, ztmp, delij[3];
+  F_FLOAT rij2, rij, sij;
+  F_FLOAT ai, aj, rhoa0j, rhoa1j, rhoa2j, rhoa3j, A1j, A2j, A3j;
+  // double G,Gbar,gam,shp[3+1];
+  F_FLOAT ro0i, ro0j;
+  F_FLOAT rhoa0i, rhoa1i, rhoa2i, rhoa3i, A1i, A2i, A3i;
+
+  // Likely to do: replace with duplicated view for OpenMP, atomic view for GPU abstraction
+  Kokkos::View<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_rho0 = d_rho0;
+  Kokkos::View<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_arho2b = d_arho2b;
+  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_t_ave = d_t_ave;
+  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_tsq_ave = d_tsq_ave;
+  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_arho1 = d_arho1;
+  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_arho2 = d_arho2;
+  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_arho3 = d_arho3;
+  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_arho3b = d_arho3b;
+
+  elti = fmap[type[i]];
+  xtmp = x(i,0);
+  ytmp = x(i,1);
+  ztmp = x(i,2);
+  for (jn = 0; jn < numneigh[i]; jn++) {
+    if (!iszero_kk(d_scrfcn[offset+jn])) {
+      //j = firstneigh[jn];
+      j = d_neighbors_half(i,jn);
+      sij = d_scrfcn[offset+jn] * d_fcpair[offset+jn];
+      delij[0] = x(j,0) - xtmp;
+      delij[1] = x(j,1) - ytmp;
+      delij[2] = x(j,2) - ztmp;
+      rij2 = delij[0] * delij[0] + delij[1] * delij[1] + delij[2] * delij[2];
+      if (rij2 < this->cutforcesq) {
+        eltj = fmap[type[j]];
+        rij = sqrt(rij2);
+        ai = rij / this->re_meam[elti][elti] - 1.0;
+        aj = rij / this->re_meam[eltj][eltj] - 1.0;
+        ro0i = this->rho0_meam[elti];
+        ro0j = this->rho0_meam[eltj];
+        rhoa0j = ro0j * MathSpecialKokkos::fm_exp(-this->beta0_meam[eltj] * aj) * sij;
+        rhoa1j = ro0j * MathSpecialKokkos::fm_exp(-this->beta1_meam[eltj] * aj) * sij;
+        rhoa2j = ro0j * MathSpecialKokkos::fm_exp(-this->beta2_meam[eltj] * aj) * sij;
+        rhoa3j = ro0j * MathSpecialKokkos::fm_exp(-this->beta3_meam[eltj] * aj) * sij;
+        rhoa0i = ro0i * MathSpecialKokkos::fm_exp(-this->beta0_meam[elti] * ai) * sij;
+        rhoa1i = ro0i * MathSpecialKokkos::fm_exp(-this->beta1_meam[elti] * ai) * sij;
+        rhoa2i = ro0i * MathSpecialKokkos::fm_exp(-this->beta2_meam[elti] * ai) * sij;
+        rhoa3i = ro0i * MathSpecialKokkos::fm_exp(-this->beta3_meam[elti] * ai) * sij;
+        if (this->ialloy == 1) {
+          rhoa1j = rhoa1j * this->t1_meam[eltj];
+          rhoa2j = rhoa2j * this->t2_meam[eltj];
+          rhoa3j = rhoa3j * this->t3_meam[eltj];
+          rhoa1i = rhoa1i * this->t1_meam[elti];
+          rhoa2i = rhoa2i * this->t2_meam[elti];
+          rhoa3i = rhoa3i * this->t3_meam[elti];
+        }
+        a_rho0[i] += rhoa0j;
+        a_rho0[j] += rhoa0i;
+        // For ialloy = 2, use single-element value (not average)
+        if (this->ialloy != 2) {
+          a_t_ave(i,0) = a_t_ave(i,0) + this->t1_meam[eltj] * rhoa0j;
+          a_t_ave(i,1) = a_t_ave(i,1) + this->t2_meam[eltj] * rhoa0j;
+          a_t_ave(i,2) = a_t_ave(i,2) + this->t3_meam[eltj] * rhoa0j;
+          a_t_ave(j,0) = a_t_ave(j,0) + this->t1_meam[elti] * rhoa0i;
+          a_t_ave(j,1) = a_t_ave(j,1) + this->t2_meam[elti] * rhoa0i;
+          a_t_ave(j,2) = a_t_ave(j,2) + this->t3_meam[elti] * rhoa0i;
+        }
+        if (this->ialloy == 1) {
+          a_tsq_ave(i,0) = a_tsq_ave(i,0) + this->t1_meam[eltj] * this->t1_meam[eltj] * rhoa0j;
+          a_tsq_ave(i,1) = a_tsq_ave(i,1) + this->t2_meam[eltj] * this->t2_meam[eltj] * rhoa0j;
+          a_tsq_ave(i,2) = a_tsq_ave(i,2) + this->t3_meam[eltj] * this->t3_meam[eltj] * rhoa0j;
+          a_tsq_ave(j,0) = a_tsq_ave(j,0) + this->t1_meam[elti] * this->t1_meam[elti] * rhoa0i;
+          a_tsq_ave(j,1) = a_tsq_ave(j,1) + this->t2_meam[elti] * this->t2_meam[elti] * rhoa0i;
+          a_tsq_ave(j,2) = a_tsq_ave(j,2) + this->t3_meam[elti] * this->t3_meam[elti] * rhoa0i;
+        }
+        a_arho2b[i] += rhoa2j;
+        a_arho2b[j] += rhoa2i;
+
+        A1j = rhoa1j / rij;
+        A2j = rhoa2j / rij2;
+        A3j = rhoa3j / (rij2 * rij);
+        A1i = rhoa1i / rij;
+        A2i = rhoa2i / rij2;
+        A3i = rhoa3i / (rij2 * rij);
+        nv2 = 0;
+        nv3 = 0;
+        for (m = 0; m < 3; m++) {
+          a_arho1(i,m) += A1j * delij[m];
+          a_arho1(j,m) += (-A1i * delij[m]);
+          a_arho3b(i,m) += rhoa3j * delij[m] / rij;
+          a_arho3b(j,m) += (- rhoa3i * delij[m] / rij);
+          for (n = m; n < 3; n++) {
+            a_arho2(i,nv2) += A2j * delij[m] * delij[n];
+            a_arho2(j,nv2) += A2i * delij[m] * delij[n];
+            nv2 = nv2 + 1;
+            for (p = n; p < 3; p++) {
+              a_arho3(i,nv3) += A3j * delij[m] * delij[n] * delij[p];
+              a_arho3(j,nv3) += (- A3i * delij[m] * delij[n] * delij[p]);
+              nv3 = nv3 + 1;
+            }
+          }
+        }
+      }
+    }
+  }
+}
+
+//Cutoff function and derivative
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::dfcut(const double xi, double& dfc) const {
+    double a, a3, a4, a1m4;
+    if (xi >= 1.0) {
+      dfc = 0.0;
+      return 1.0;
+    } else if (xi <= 0.0) {
+      dfc = 0.0;
+      return 0.0;
+    } else {
+      a = 1.0 - xi;
+      a3 = a * a * a;
+      a4 = a * a3;
+      a1m4 = 1.0-a4;
+
+      dfc = 8 * a1m4 * a3;
+      return a1m4*a1m4;
+    }
+  }
+
+  //-----------------------------------------------------------------------------
+  //  // Derivative of Cikj w.r.t. rij
+  //    //     Inputs: rij,rij2,rik2,rjk2
+  //      //
+  //
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::dCfunc(const double rij2, const double rik2, const double rjk2) const
+{
+    double rij4, a, asq, b,denom;
+
+    rij4 = rij2 * rij2;
+    a = rik2 - rjk2;
+    b = rik2 + rjk2;
+    asq = a*a;
+    denom = rij4 - asq;
+    denom = denom * denom;
+    return -4 * (-2 * rij2 * asq + rij4 * b + asq * b) / denom;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void MEAMKokkos<DeviceType>::dCfunc2(const double rij2, const double rik2, const double rjk2, double& dCikj1, double& dCikj2) const
+{
+    double rij4, rik4, rjk4, a, denom;
+
+    rij4 = rij2 * rij2;
+    rik4 = rik2 * rik2;
+    rjk4 = rjk2 * rjk2;
+    a = rik2 - rjk2;
+    denom = rij4 - a * a;
+    denom = denom * denom;
+    dCikj1 = 4 * rij2 * (rij4 + rik4 + 2 * rik2 * rjk2 - 3 * rjk4 - 2 * rij2 * a) / denom;
+    dCikj2 = 4 * rij2 * (rij4 - 3 * rik4 + 2 * rik2 * rjk2 + rjk4 + 2 * rij2 * a) / denom;
+
+}
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::fcut(const double xi) const{
+    double a;
+    if (xi >= 1.0)
+      return 1.0;
+    else if (xi <= 0.0)
+      return 0.0;
+    else {
+      a = 1.0 - xi;
+      a *= a; a *= a;
+      a = 1.0 - a;
+      return a * a;
+    }
+  }
+
diff --git a/src/KOKKOS/meam_force_kokkos.h b/src/KOKKOS/meam_force_kokkos.h
new file mode 100644
index 0000000000..4e061c9043
--- /dev/null
+++ b/src/KOKKOS/meam_force_kokkos.h
@@ -0,0 +1,554 @@
+#include "meam_kokkos.h"
+#include "math_special_kokkos.h"
+#include <algorithm>
+
+using namespace LAMMPS_NS;
+using namespace MathSpecialKokkos;
+
+
+template<class DeviceType>
+void
+MEAMKokkos<DeviceType>::meam_force(int inum_half, int eflag_either, int eflag_global, int eflag_atom, int vflag_atom, double* eng_vdwl,
+                 typename ArrayTypes<DeviceType>::t_efloat_1d eatom, int ntype, typename AT::t_int_1d_randomread type, typename AT::t_int_1d_randomread fmap, typename AT::t_x_array_randomread x, typename AT::t_int_1d_randomread numneigh,
+                 typename AT::t_int_1d_randomread numneigh_full, typename AT::t_f_array f, typename ArrayTypes<DeviceType>::t_virial_array vatom, typename AT::t_int_1d_randomread d_ilist_half, typename AT::t_int_1d_randomread d_offset, typename AT::t_neighbors_2d d_neighbors_half, typename AT::t_neighbors_2d d_neighbors_full, int neighflag)
+{
+    EV_FLOAT ev;
+    ev.evdwl = *eng_vdwl;
+
+    this->eflag_either = eflag_either;
+    this->eflag_global = eflag_global;
+    this->eflag_atom = eflag_atom;
+    this->vflag_atom = vflag_atom;
+    this->d_eatom = eatom;
+    this->ntype = ntype;
+    this->type = type;
+    this->fmap = fmap;
+    this->x = x;
+    this->d_numneigh_half = numneigh;
+    this->d_numneigh_full = numneigh_full;
+    this->d_neighbors_half = d_neighbors_half;
+    this->d_neighbors_full = d_neighbors_full;
+    this->f = f;
+    this->d_vatom = vatom;
+    this->d_ilist_half = d_ilist_half;
+    this->d_offset = d_offset;
+  
+    if (neighflag == FULL) 
+       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMforce<FULL>>(0,inum_half),*this,ev);
+    else if (neighflag == HALF)
+       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMforce<HALF>>(0,inum_half),*this,ev);
+    else if (neighflag == HALFTHREAD)
+       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMforce<HALFTHREAD>>(0,inum_half),*this,ev);
+    *eng_vdwl = ev.evdwl;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION
+void
+MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FLOAT& ev) const {
+  int i, j, jn, k, kn, kk, m, n, p, q;
+  int nv2, nv3, elti, eltj, eltk, ind;
+  X_FLOAT xitmp, yitmp, zitmp, delij[3];
+  F_FLOAT rij2, rij, rij3;
+  F_FLOAT v[6], fi[3], fj[3];
+  F_FLOAT third, sixth;
+  F_FLOAT pp, dUdrij, dUdsij, dUdrijm[3], force, forcem;
+  F_FLOAT r, recip, phi, phip;
+  F_FLOAT sij;
+  F_FLOAT a1, a1i, a1j, a2, a2i, a2j;
+  F_FLOAT a3i, a3j;
+  F_FLOAT shpi[3], shpj[3];
+  F_FLOAT ai, aj, ro0i, ro0j, invrei, invrej;
+  F_FLOAT rhoa0j, drhoa0j, rhoa0i, drhoa0i;
+  F_FLOAT rhoa1j, drhoa1j, rhoa1i, drhoa1i;
+  F_FLOAT rhoa2j, drhoa2j, rhoa2i, drhoa2i;
+  F_FLOAT a3, a3a, rhoa3j, drhoa3j, rhoa3i, drhoa3i;
+  F_FLOAT drho0dr1, drho0dr2, drho0ds1, drho0ds2;
+  F_FLOAT drho1dr1, drho1dr2, drho1ds1, drho1ds2;
+  F_FLOAT drho1drm1[3], drho1drm2[3];
+  F_FLOAT drho2dr1, drho2dr2, drho2ds1, drho2ds2;
+  F_FLOAT drho2drm1[3], drho2drm2[3];
+  F_FLOAT drho3dr1, drho3dr2, drho3ds1, drho3ds2;
+  F_FLOAT drho3drm1[3], drho3drm2[3];
+  F_FLOAT dt1dr1, dt1dr2, dt1ds1, dt1ds2;
+  F_FLOAT dt2dr1, dt2dr2, dt2ds1, dt2ds2;
+  F_FLOAT dt3dr1, dt3dr2, dt3ds1, dt3ds2;
+  F_FLOAT drhodr1, drhodr2, drhods1, drhods2, drhodrm1[3], drhodrm2[3];
+  F_FLOAT arg;
+  F_FLOAT arg1i1, arg1j1, arg1i2, arg1j2, arg1i3, arg1j3, arg3i3, arg3j3;
+  F_FLOAT dsij1, dsij2, force1, force2;
+  F_FLOAT t1i, t2i, t3i, t1j, t2j, t3j;
+  int fnoffset;
+
+  // To do: update with duplication for OpenMP, atomic for GPUs
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_eatom = d_eatom;
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_vatom = d_vatom;
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+
+
+  i = d_ilist_half[ii];
+  fnoffset = d_offset[i];
+  third = 1.0 / 3.0;
+  sixth = 1.0 / 6.0;
+  //     Compute forces atom i
+
+  elti = fmap[type[i]];
+  if (elti < 0) return;
+
+  xitmp = x(i,0);
+  yitmp = x(i,1);
+  zitmp = x(i,2);
+
+  //     Treat each pair
+  for (jn = 0; jn < d_numneigh_half[i]; jn++) {
+    //j = firstneigh[jn];
+    j = d_neighbors_half(i,jn);
+    eltj = fmap[type[j]];
+
+    if (!iszero_kk(d_scrfcn[fnoffset + jn]) && eltj >= 0) {
+
+      sij = d_scrfcn[fnoffset + jn] * d_fcpair[fnoffset + jn];
+      delij[0] = x(j,0) - xitmp;
+      delij[1] = x(j,1) - yitmp;
+      delij[2] = x(j,2) - zitmp;
+      rij2 = delij[0] * delij[0] + delij[1] * delij[1] + delij[2] * delij[2];
+      if (rij2 < this->cutforcesq) {
+        rij = sqrt(rij2);
+        r = rij;
+
+        //     Compute phi and phip
+        ind = this->eltind[elti][eltj];
+        pp = rij * this->rdrar;
+        kk = (int)pp;
+        kk = (kk <= (this->nrar - 2))?kk:this->nrar - 2;
+        pp = pp - kk;
+        pp = (pp <= 1.0)?pp:1.0;
+        phi = ((this->d_phirar3(ind,kk) * pp + this->d_phirar2(ind,kk)) * pp + this->d_phirar1(ind,kk)) * pp +
+          this->d_phirar(ind,kk);
+        phip = (this->d_phirar6(ind,kk) * pp + this->d_phirar5(ind,kk)) * pp + this->d_phirar4(ind,kk);
+        recip = 1.0 / r;
+
+        if (eflag_either != 0) {
+          if (eflag_global != 0)
+            //*eng_vdwl = *eng_vdwl + phi * sij;
+            ev.evdwl = ev.evdwl + phi * sij;
+          if (eflag_atom != 0) {
+            a_eatom[i] += (0.5 * phi * sij);
+            a_eatom[j] += (0.5 * phi * sij);
+          }
+        }
+
+        //     write(1,*) "force_meamf: phi: ",phi
+        //     write(1,*) "force_meamf: phip: ",phip
+
+        //     Compute pair densities and derivatives
+        invrei = 1.0 / this->re_meam[elti][elti];
+        ai = rij * invrei - 1.0;
+        ro0i = this->rho0_meam[elti];
+        rhoa0i = ro0i * MathSpecialKokkos::fm_exp(-this->beta0_meam[elti] * ai);
+        drhoa0i = -this->beta0_meam[elti] * invrei * rhoa0i;
+        rhoa1i = ro0i * MathSpecialKokkos::fm_exp(-this->beta1_meam[elti] * ai);
+        drhoa1i = -this->beta1_meam[elti] * invrei * rhoa1i;
+        rhoa2i = ro0i * MathSpecialKokkos::fm_exp(-this->beta2_meam[elti] * ai);
+        drhoa2i = -this->beta2_meam[elti] * invrei * rhoa2i;
+        rhoa3i = ro0i * MathSpecialKokkos::fm_exp(-this->beta3_meam[elti] * ai);
+        drhoa3i = -this->beta3_meam[elti] * invrei * rhoa3i;
+
+        if (elti != eltj) {
+          invrej = 1.0 / this->re_meam[eltj][eltj];
+          aj = rij * invrej - 1.0;
+          ro0j = this->rho0_meam[eltj];
+          rhoa0j = ro0j * MathSpecialKokkos::fm_exp(-this->beta0_meam[eltj] * aj);
+          drhoa0j = -this->beta0_meam[eltj] * invrej * rhoa0j;
+          rhoa1j = ro0j * MathSpecialKokkos::fm_exp(-this->beta1_meam[eltj] * aj);
+          drhoa1j = -this->beta1_meam[eltj] * invrej * rhoa1j;
+          rhoa2j = ro0j * MathSpecialKokkos::fm_exp(-this->beta2_meam[eltj] * aj);
+          drhoa2j = -this->beta2_meam[eltj] * invrej * rhoa2j;
+          rhoa3j = ro0j * MathSpecialKokkos::fm_exp(-this->beta3_meam[eltj] * aj);
+          drhoa3j = -this->beta3_meam[eltj] * invrej * rhoa3j;
+        } else {
+          rhoa0j = rhoa0i;
+          drhoa0j = drhoa0i;
+          rhoa1j = rhoa1i;
+          drhoa1j = drhoa1i;
+          rhoa2j = rhoa2i;
+          drhoa2j = drhoa2i;
+          rhoa3j = rhoa3i;
+          drhoa3j = drhoa3i;
+        }
+
+        const double t1mi = this->t1_meam[elti];
+        const double t2mi = this->t2_meam[elti];
+        const double t3mi = this->t3_meam[elti];
+        const double t1mj = this->t1_meam[eltj];
+        const double t2mj = this->t2_meam[eltj];
+        const double t3mj = this->t3_meam[eltj];
+
+        if (this->ialloy == 1) {
+          rhoa1j  *= t1mj;
+          rhoa2j  *= t2mj;
+          rhoa3j  *= t3mj;
+          rhoa1i  *= t1mi;
+          rhoa2i  *= t2mi;
+          rhoa3i  *= t3mi;
+          drhoa1j *= t1mj;
+          drhoa2j *= t2mj;
+          drhoa3j *= t3mj;
+          drhoa1i *= t1mi;
+          drhoa2i *= t2mi;
+          drhoa3i *= t3mi;
+        }
+
+        nv2 = 0;
+        nv3 = 0;
+        arg1i1 = 0.0;
+        arg1j1 = 0.0;
+        arg1i2 = 0.0;
+        arg1j2 = 0.0;
+        arg1i3 = 0.0;
+        arg1j3 = 0.0;
+        arg3i3 = 0.0;
+        arg3j3 = 0.0;
+        for (n = 0; n < 3; n++) {
+          for (p = n; p < 3; p++) {
+            for (q = p; q < 3; q++) {
+              arg = delij[n] * delij[p] * delij[q] * this->v3D[nv3];
+              arg1i3 = arg1i3 + d_arho3(i,nv3) * arg;
+              arg1j3 = arg1j3 - d_arho3(j,nv3) * arg;
+              nv3 = nv3 + 1;
+            }
+            arg = delij[n] * delij[p] * this->v2D[nv2];
+            arg1i2 = arg1i2 + d_arho2(i,nv2) * arg;
+            arg1j2 = arg1j2 + d_arho2(j,nv2) * arg;
+            nv2 = nv2 + 1;
+          }
+          arg1i1 = arg1i1 + d_arho1(i,n) * delij[n];
+          arg1j1 = arg1j1 - d_arho1(j,n) * delij[n];
+          arg3i3 = arg3i3 + d_arho3b(i,n) * delij[n];
+          arg3j3 = arg3j3 - d_arho3b(j,n) * delij[n];
+        }
+
+        //     rho0 terms
+        drho0dr1 = drhoa0j * sij;
+        drho0dr2 = drhoa0i * sij;
+
+        //     rho1 terms
+        a1 = 2 * sij / rij;
+        drho1dr1 = a1 * (drhoa1j - rhoa1j / rij) * arg1i1;
+        drho1dr2 = a1 * (drhoa1i - rhoa1i / rij) * arg1j1;
+        a1 = 2.0 * sij / rij;
+        for (m = 0; m < 3; m++) {
+          drho1drm1[m] = a1 * rhoa1j * d_arho1(i,m);
+          drho1drm2[m] = -a1 * rhoa1i * d_arho1(j,m);
+        }
+
+        //     rho2 terms
+        a2 = 2 * sij / rij2;
+        drho2dr1 = a2 * (drhoa2j - 2 * rhoa2j / rij) * arg1i2 - 2.0 / 3.0 * d_arho2b[i] * drhoa2j * sij;
+        drho2dr2 = a2 * (drhoa2i - 2 * rhoa2i / rij) * arg1j2 - 2.0 / 3.0 * d_arho2b[j] * drhoa2i * sij;
+        a2 = 4 * sij / rij2;
+        for (m = 0; m < 3; m++) {
+          drho2drm1[m] = 0.0;
+          drho2drm2[m] = 0.0;
+          for (n = 0; n < 3; n++) {
+            drho2drm1[m] = drho2drm1[m] + d_arho2(i,this->vind2D[m][n]) * delij[n];
+            drho2drm2[m] = drho2drm2[m] - d_arho2(j,this->vind2D[m][n]) * delij[n];
+          }
+          drho2drm1[m] = a2 * rhoa2j * drho2drm1[m];
+          drho2drm2[m] = -a2 * rhoa2i * drho2drm2[m];
+        }
+
+        //     rho3 terms
+        rij3 = rij * rij2;
+        a3 = 2 * sij / rij3;
+        a3a = 6.0 / 5.0 * sij / rij;
+        drho3dr1 = a3 * (drhoa3j - 3 * rhoa3j / rij) * arg1i3 - a3a * (drhoa3j - rhoa3j / rij) * arg3i3;
+        drho3dr2 = a3 * (drhoa3i - 3 * rhoa3i / rij) * arg1j3 - a3a * (drhoa3i - rhoa3i / rij) * arg3j3;
+        a3 = 6 * sij / rij3;
+        a3a = 6 * sij / (5 * rij);
+        for (m = 0; m < 3; m++) {
+          drho3drm1[m] = 0.0;
+          drho3drm2[m] = 0.0;
+          nv2 = 0;
+          for (n = 0; n < 3; n++) {
+            for (p = n; p < 3; p++) {
+              arg = delij[n] * delij[p] * this->v2D[nv2];
+              drho3drm1[m] = drho3drm1[m] + d_arho3(i,this->vind3D[m][n][p]) * arg;
+              drho3drm2[m] = drho3drm2[m] + d_arho3(j,this->vind3D[m][n][p]) * arg;
+              nv2 = nv2 + 1;
+            }
+          }
+          drho3drm1[m] = (a3 * drho3drm1[m] - a3a * d_arho3b(i,m)) * rhoa3j;
+          drho3drm2[m] = (-a3 * drho3drm2[m] + a3a * d_arho3b(j,m)) * rhoa3i;
+        }
+
+        //     Compute derivatives of weighting functions t wrt rij
+        t1i = d_t_ave(i,0);
+        t2i = d_t_ave(i,1);
+        t3i = d_t_ave(i,2);
+        t1j = d_t_ave(j,0);
+        t2j = d_t_ave(j,1);
+        t3j = d_t_ave(j,2);
+
+        if (this->ialloy == 1) {
+
+          a1i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i,0));
+          a1j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j,0));
+          a2i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i,1));
+          a2j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j,1));
+          a3i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i,2));
+          a3j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j,2));
+
+          dt1dr1 = a1i * (t1mj - t1i * MathSpecialKokkos::square(t1mj));
+          dt1dr2 = a1j * (t1mi - t1j * MathSpecialKokkos::square(t1mi));
+          dt2dr1 = a2i * (t2mj - t2i * MathSpecialKokkos::square(t2mj));
+          dt2dr2 = a2j * (t2mi - t2j * MathSpecialKokkos::square(t2mi));
+          dt3dr1 = a3i * (t3mj - t3i * MathSpecialKokkos::square(t3mj));
+          dt3dr2 = a3j * (t3mi - t3j * MathSpecialKokkos::square(t3mi));
+
+        } else if (this->ialloy == 2) {
+
+          dt1dr1 = 0.0;
+          dt1dr2 = 0.0;
+          dt2dr1 = 0.0;
+          dt2dr2 = 0.0;
+          dt3dr1 = 0.0;
+          dt3dr2 = 0.0;
+
+        } else {
+
+          ai = 0.0;
+          if (!iszero_kk(d_rho0[i]))
+            ai = drhoa0j * sij / d_rho0[i];
+          aj = 0.0;
+          if (!iszero_kk(d_rho0[j]))
+            aj = drhoa0i * sij / d_rho0[j];
+
+          dt1dr1 = ai * (t1mj - t1i);
+          dt1dr2 = aj * (t1mi - t1j);
+          dt2dr1 = ai * (t2mj - t2i);
+          dt2dr2 = aj * (t2mi - t2j);
+          dt3dr1 = ai * (t3mj - t3i);
+          dt3dr2 = aj * (t3mi - t3j);
+        }
+
+        //     Compute derivatives of total density wrt rij, sij and rij(3)
+         get_shpfcn(this->lattce_meam[elti][elti], shpi);
+         get_shpfcn(this->lattce_meam[eltj][eltj], shpj);
+        drhodr1 = dgamma1[i] * drho0dr1 +
+          dgamma2[i] * (dt1dr1 * d_rho1[i] + t1i * drho1dr1 + dt2dr1 * d_rho2[i] + t2i * drho2dr1 +
+                        dt3dr1 * d_rho3[i] + t3i * drho3dr1) -
+          dgamma3[i] * (shpi[0] * dt1dr1 + shpi[1] * dt2dr1 + shpi[2] * dt3dr1);
+        drhodr2 = dgamma1[j] * drho0dr2 +
+          dgamma2[j] * (dt1dr2 * d_rho1[j] + t1j * drho1dr2 + dt2dr2 * d_rho2[j] + t2j * drho2dr2 +
+                        dt3dr2 * d_rho3[j] + t3j * drho3dr2) -
+          dgamma3[j] * (shpj[0] * dt1dr2 + shpj[1] * dt2dr2 + shpj[2] * dt3dr2);
+        for (m = 0; m < 3; m++) {
+          drhodrm1[m] = 0.0;
+          drhodrm2[m] = 0.0;
+          drhodrm1[m] = dgamma2[i] * (t1i * drho1drm1[m] + t2i * drho2drm1[m] + t3i * drho3drm1[m]);
+          drhodrm2[m] = dgamma2[j] * (t1j * drho1drm2[m] + t2j * drho2drm2[m] + t3j * drho3drm2[m]);
+        }
+
+        //     Compute derivatives wrt sij, but only if necessary
+        if (!iszero_kk(d_dscrfcn[fnoffset + jn])) {
+          drho0ds1 = rhoa0j;
+          drho0ds2 = rhoa0i;
+          a1 = 2.0 / rij;
+          drho1ds1 = a1 * rhoa1j * arg1i1;
+          drho1ds2 = a1 * rhoa1i * arg1j1;
+          a2 = 2.0 / rij2;
+          drho2ds1 = a2 * rhoa2j * arg1i2 - 2.0 / 3.0 * d_arho2b[i] * rhoa2j;
+          drho2ds2 = a2 * rhoa2i * arg1j2 - 2.0 / 3.0 * d_arho2b[j] * rhoa2i;
+          a3 = 2.0 / rij3;
+          a3a = 6.0 / (5.0 * rij);
+          drho3ds1 = a3 * rhoa3j * arg1i3 - a3a * rhoa3j * arg3i3;
+          drho3ds2 = a3 * rhoa3i * arg1j3 - a3a * rhoa3i * arg3j3;
+
+          if (this->ialloy == 1) {
+            a1i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i,0));
+            a1j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j,0));
+            a2i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i,1));
+            a2j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j,1));
+            a3i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i,2));
+            a3j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j,2));
+
+            dt1ds1 = a1i * (t1mj - t1i * MathSpecialKokkos::square(t1mj));
+            dt1ds2 = a1j * (t1mi - t1j * MathSpecialKokkos::square(t1mi));
+            dt2ds1 = a2i * (t2mj - t2i * MathSpecialKokkos::square(t2mj));
+            dt2ds2 = a2j * (t2mi - t2j * MathSpecialKokkos::square(t2mi));
+            dt3ds1 = a3i * (t3mj - t3i * MathSpecialKokkos::square(t3mj));
+            dt3ds2 = a3j * (t3mi - t3j * MathSpecialKokkos::square(t3mi));
+
+          } else if (this->ialloy == 2) {
+
+            dt1ds1 = 0.0;
+            dt1ds2 = 0.0;
+            dt2ds1 = 0.0;
+            dt2ds2 = 0.0;
+            dt3ds1 = 0.0;
+            dt3ds2 = 0.0;
+
+          } else {
+
+            ai = 0.0;
+            if (!iszero_kk(d_rho0[i]))
+              ai = rhoa0j / d_rho0[i];
+            aj = 0.0;
+            if (!iszero_kk(d_rho0[j]))
+              aj = rhoa0i / d_rho0[j];
+
+            dt1ds1 = ai * (t1mj - t1i);
+            dt1ds2 = aj * (t1mi - t1j);
+            dt2ds1 = ai * (t2mj - t2i);
+            dt2ds2 = aj * (t2mi - t2j);
+            dt3ds1 = ai * (t3mj - t3i);
+            dt3ds2 = aj * (t3mi - t3j);
+          }
+
+          drhods1 = d_dgamma1[i] * drho0ds1 +
+            d_dgamma2[i] * (dt1ds1 * d_rho1[i] + t1i * drho1ds1 + dt2ds1 * d_rho2[i] + t2i * drho2ds1 +
+                          dt3ds1 * d_rho3[i] + t3i * drho3ds1) -
+            d_dgamma3[i] * (shpi[0] * dt1ds1 + shpi[1] * dt2ds1 + shpi[2] * dt3ds1);
+          drhods2 = d_dgamma1[j] * drho0ds2 +
+            d_dgamma2[j] * (dt1ds2 * d_rho1[j] + t1j * drho1ds2 + dt2ds2 * d_rho2[j] + t2j * drho2ds2 +
+                          dt3ds2 * d_rho3[j] + t3j * drho3ds2) -
+            d_dgamma3[j] * (shpj[0] * dt1ds2 + shpj[1] * dt2ds2 + shpj[2] * dt3ds2);
+        }
+
+        //     Compute derivatives of energy wrt rij, sij and rij[3]
+        dUdrij = phip * sij + d_frhop[i] * drhodr1 + d_frhop[j] * drhodr2;
+        dUdsij = 0.0;
+        if (!iszero_kk(d_dscrfcn[fnoffset + jn])) {
+          dUdsij = phi + d_frhop[i] * drhods1 + d_frhop[j] * drhods2;
+        }
+        for (m = 0; m < 3; m++) {
+          dUdrijm[m] = d_frhop[i] * drhodrm1[m] + d_frhop[j] * drhodrm2[m];
+        }
+
+        //     Add the part of the force due to dUdrij and dUdsij
+        force = dUdrij * recip + dUdsij * d_dscrfcn[fnoffset + jn];
+        for (m = 0; m < 3; m++) {
+          forcem = delij[m] * force + dUdrijm[m];
+          a_f(i,m) += forcem;
+          a_f(j,m) -= -forcem;
+        }
+
+        //     Tabulate per-atom virial as symmetrized stress tensor
+
+        if (vflag_atom != 0) {
+          fi[0] = delij[0] * force + dUdrijm[0];
+          fi[1] = delij[1] * force + dUdrijm[1];
+          fi[2] = delij[2] * force + dUdrijm[2];
+          v[0] = -0.5 * (delij[0] * fi[0]);
+          v[1] = -0.5 * (delij[1] * fi[1]);
+          v[2] = -0.5 * (delij[2] * fi[2]);
+          v[3] = -0.25 * (delij[0] * fi[1] + delij[1] * fi[0]);
+          v[4] = -0.25 * (delij[0] * fi[2] + delij[2] * fi[0]);
+          v[5] = -0.25 * (delij[1] * fi[2] + delij[2] * fi[1]);
+
+          for (m = 0; m < 6; m++) {
+            a_vatom(i,m) += v[m];
+            a_vatom(j,m) += v[m];
+          }
+        }
+
+        //     Now compute forces on other atoms k due to change in sij
+
+        if (iszero_kk(sij) || iszero_kk(sij - 1.0)) continue; //: cont jn loop
+
+        double dxik(0), dyik(0), dzik(0);
+        double dxjk(0), dyjk(0), dzjk(0);
+
+        for (kn = 0; kn < d_numneigh_full[i]; kn++) {
+          //k = firstneigh_full[kn];
+          k = d_neighbors_full(i,kn);
+          eltk = fmap[type[k]];
+          if (k != j && eltk >= 0) {
+            double xik, xjk, cikj, sikj, dfc, a;
+            double dCikj1, dCikj2;
+            double delc, rik2, rjk2;
+
+            sij = d_scrfcn[jn+fnoffset] * d_fcpair[jn+fnoffset];
+            const double Cmax = this->Cmax_meam[elti][eltj][eltk];
+            const double Cmin = this->Cmin_meam[elti][eltj][eltk];
+
+            dsij1 = 0.0;
+            dsij2 = 0.0;
+            if (!iszero_kk(sij) && !iszero_kk(sij - 1.0)) {
+              const double rbound = rij2 * this->ebound_meam[elti][eltj];
+              delc = Cmax - Cmin;
+              dxjk = x(k,0) - x(j,0);
+              dyjk = x(k,1) - x(j,1);
+              dzjk = x(k,2) - x(j,2);
+              rjk2 = dxjk * dxjk + dyjk * dyjk + dzjk * dzjk;
+              if (rjk2 <= rbound) {
+                dxik = x(k,0) - x(i,0);
+                dyik = x(k,1) - x(i,1);
+                dzik = x(k,2) - x(i,2);
+                rik2 = dxik * dxik + dyik * dyik + dzik * dzik;
+                if (rik2 <= rbound) {
+                  xik = rik2 / rij2;
+                  xjk = rjk2 / rij2;
+                  a = 1 - (xik - xjk) * (xik - xjk);
+                  if (!iszero_kk(a)) {
+                    cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
+                    if (cikj >= Cmin && cikj <= Cmax) {
+                      cikj = (cikj - Cmin) / delc;
+                      sikj = dfcut(cikj, dfc);
+                      dCfunc2(rij2, rik2, rjk2, dCikj1, dCikj2);
+                      a = sij / delc * dfc / sikj;
+                      dsij1 = a * dCikj1;
+                      dsij2 = a * dCikj2;
+                    }
+                  }
+                }
+              }
+            }
+
+            if (!iszero_kk(dsij1) || !iszero_kk(dsij2)) {
+              force1 = dUdsij * dsij1;
+              force2 = dUdsij * dsij2;
+
+              a_f(i,0) += force1 * dxik;
+              a_f(i,1) += force1 * dyik;
+              a_f(i,2) += force1 * dzik;
+              a_f(j,0) += force2 * dxjk;
+              a_f(j,1) += force2 * dyjk;
+              a_f(j,2) += force2 * dzjk;
+              a_f(k,0) -= force1 * dxik + force2 * dxjk;
+              a_f(k,1) -= force1 * dyik + force2 * dyjk;
+              a_f(k,2) -= force1 * dzik + force2 * dzjk;
+
+              //     Tabulate per-atom virial as symmetrized stress tensor
+
+              if (vflag_atom != 0) {
+                fi[0] = force1 * dxik;
+                fi[1] = force1 * dyik;
+                fi[2] = force1 * dzik;
+                fj[0] = force2 * dxjk;
+                fj[1] = force2 * dyjk;
+                fj[2] = force2 * dzjk;
+                v[0] = -third * (dxik * fi[0] + dxjk * fj[0]);
+                v[1] = -third * (dyik * fi[1] + dyjk * fj[1]);
+                v[2] = -third * (dzik * fi[2] + dzjk * fj[2]);
+                v[3] = -sixth * (dxik * fi[1] + dxjk * fj[1] + dyik * fi[0] + dyjk * fj[0]);
+                v[4] = -sixth * (dxik * fi[2] + dxjk * fj[2] + dzik * fi[0] + dzjk * fj[0]);
+                v[5] = -sixth * (dyik * fi[2] + dyjk * fj[2] + dzik * fi[1] + dzjk * fj[1]);
+
+                for (m = 0; m < 6; m++) {
+                  a_vatom(i,m) += v[m];
+                  a_vatom(j,m) += v[m];
+                  a_vatom(k,m) += v[m];
+                }
+              }
+            }
+          }
+          //     end of k loop
+        }
+      }
+    }
+    //     end of j loop
+  }
+}
diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h
new file mode 100644
index 0000000000..9e41be9ea8
--- /dev/null
+++ b/src/KOKKOS/meam_funcs_kokkos.h
@@ -0,0 +1,326 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Sebastian Hütter (OvGU)
+------------------------------------------------------------------------- */
+
+#include "math_special_kokkos.h"
+#include <cmath>
+#include "meam_kokkos.h"
+using namespace MathSpecialKokkos;
+
+//-----------------------------------------------------------------------------
+// Compute G(gamma) based on selection flag ibar:
+//   0 => G = sqrt(1+gamma)
+//   1 => G = exp(gamma/2)
+//   2 => not implemented
+//   3 => G = 2/(1+exp(-gamma))
+//   4 => G = sqrt(1+gamma)
+//  -5 => G = +-sqrt(abs(1+gamma))
+//
+template<class DeviceType> 
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &errorflag) const 
+{
+  double gsmooth_switchpoint;
+
+  switch (ibar) {
+    case 0:
+    case 4:
+      gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor + 1);
+      if (gamma < gsmooth_switchpoint) {
+        //         e.g. gsmooth_factor is 99, {:
+        //         gsmooth_switchpoint = -0.99
+        //         G = 0.01*(-0.99/gamma)**99
+        double G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
+        return sqrt(G);
+      } else {
+        return sqrt(1.0 + gamma);
+      }
+    case 1:
+      return MathSpecialKokkos::fm_exp(gamma / 2.0);
+    case 3:
+      return 2.0 / (1.0 + exp(-gamma));
+    case -5:
+      if ((1.0 + gamma) >= 0) {
+        return sqrt(1.0 + gamma);
+      } else {
+        return -sqrt(-1.0 - gamma);
+      }
+  }
+  errorflag = 1;
+  return 0.0;
+}
+
+//-----------------------------------------------------------------------------
+// Compute G(gamma and dG(gamma) based on selection flag ibar:
+//   0 => G = sqrt(1+gamma)
+//   1 => G = exp(gamma/2)
+//   2 => not implemented
+//   3 => G = 2/(1+exp(-gamma))
+//   4 => G = sqrt(1+gamma)
+//  -5 => G = +-sqrt(abs(1+gamma))
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::dG_gam(const double gamma, const int ibar, double& dG) const 
+{
+  double gsmooth_switchpoint;
+  double G;
+
+  switch (ibar) {
+    case 0:
+    case 4:
+      gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor + 1);
+      if (gamma < gsmooth_switchpoint) {
+        //         e.g. gsmooth_factor is 99, {:
+        //         gsmooth_switchpoint = -0.99
+        //         G = 0.01*(-0.99/gamma)**99
+        G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
+        G = sqrt(G);
+        dG = -gsmooth_factor * G / (2.0 * gamma);
+        return G;
+      } else {
+        G = sqrt(1.0 + gamma);
+        dG = 1.0 / (2.0 * G);
+        return G;
+      }
+    case 1:
+      G = MathSpecialKokkos::fm_exp(gamma / 2.0);
+      dG = G / 2.0;
+      return G;
+    case 3:
+      G = 2.0 / (1.0 + MathSpecialKokkos::fm_exp(-gamma));
+      dG = G * (2.0 - G) / 2;
+      return G;
+    case -5:
+      if ((1.0 + gamma) >= 0) {
+        G = sqrt(1.0 + gamma);
+        dG = 1.0 / (2.0 * G);
+        return G;
+      } else {
+        G = -sqrt(-1.0 - gamma);
+        dG = -1.0 / (2.0 * G);
+        return G;
+      }
+  }
+  dG = 1.0;
+  return 0.0;
+}
+
+//-----------------------------------------------------------------------------
+// Compute ZBL potential
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::zbl(const double r, const int z1, const int z2) const
+{
+  int i;
+  const double c[] = { 0.028171, 0.28022, 0.50986, 0.18175 };
+  const double d[] = { 0.20162, 0.40290, 0.94229, 3.1998 };
+  const double azero = 0.4685;
+  const double cc = 14.3997;
+  double a, x;
+  // azero = (9pi^2/128)^1/3 (0.529) Angstroms
+  a = azero / (pow(z1, 0.23) + pow(z2, 0.23));
+  double result = 0.0;
+  x = r / a;
+  for (i = 0; i <= 3; i++) {
+    result = result + c[i] * MathSpecialKokkos::fm_exp(-d[i] * x);
+  }
+  if (r > 0.0)
+    result = result * z1 * z2 / r * cc;
+  return result;
+}
+
+//-----------------------------------------------------------------------------
+// Compute Rose energy function, I.16
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::erose(const double r, const double re, const double alpha, const double Ec, const double repuls,
+            const double attrac, const int form) const
+{
+  double astar, a3;
+  double result = 0.0;
+
+  if (r > 0.0) {
+    astar = alpha * (r / re - 1.0);
+    a3 = 0.0;
+    if (astar >= 0)
+      a3 = attrac;
+    else if (astar < 0)
+      a3 = repuls;
+
+    if (form == 1)
+      result = -Ec * (1 + astar + (-attrac + repuls / r) * MathSpecialKokkos::cube(astar)) * MathSpecialKokkos::fm_exp(-astar);
+    else if (form == 2)
+      result = -Ec * (1 + astar + a3 * MathSpecialKokkos::cube(astar)) * MathSpecialKokkos::fm_exp(-astar);
+    else
+      result = -Ec * (1 + astar + a3 * MathSpecialKokkos::cube(astar) / (r / re)) * MathSpecialKokkos::fm_exp(-astar);
+  }
+  return result;
+}
+
+//-----------------------------------------------------------------------------
+// Shape factors for various configurations
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, double (&s)[3]) const
+{
+  switch (latt) {
+    case FCC:
+    case BCC:
+    case B1:
+    case B2:
+      s[0] = 0.0;
+      s[1] = 0.0;
+      s[2] = 0.0;
+      break;
+    case HCP:
+      s[0] = 0.0;
+      s[1] = 0.0;
+      s[2] = 1.0 / 3.0;
+      break;
+    case DIA:
+      s[0] = 0.0;
+      s[1] = 0.0;
+      s[2] = 32.0 / 9.0;
+      break;
+    case DIM:
+      s[0] = 1.0;
+      s[1] = 2.0 / 3.0;
+      //        s(3) = 1.d0
+      s[2] = 0.40;
+      break;
+    default:
+      s[0] = 0.0;
+      //        call error('Lattice not defined in get_shpfcn.')
+  }
+}
+
+//-----------------------------------------------------------------------------
+// Number of neighbors for the reference structure
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
+{
+  switch (latt) {
+    case FCC:
+      return 12;
+    case BCC:
+      return 8;
+    case HCP:
+      return 12;
+    case B1:
+      return 6;
+    case DIA:
+      return 4;
+    case DIM:
+      return 1;
+    case C11:
+      return 10;
+    case L12:
+      return 12;
+    case B2:
+      return 8;
+      //        call error('Lattice not defined in get_Zij.')
+  }
+  return 0;
+}
+
+//-----------------------------------------------------------------------------
+// Number of second neighbors for the reference structure
+//   a = distance ratio R1/R2
+//   S = second neighbor screening function
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+int MEAMKokkos<DeviceType>::get_Zij2(const lattice_t latt, const double cmin, const double cmax, double& a, double& S) const
+{
+
+  double C, x, sijk;
+  int Zij2 = 0, numscr = 0;
+
+  switch (latt) {
+
+  case FCC:
+    Zij2 = 6;
+    a = sqrt(2.0);
+    numscr = 4;
+    break;
+
+  case BCC:
+    Zij2 = 6;
+    a = 2.0 / sqrt(3.0);
+    numscr = 4;
+    break;
+
+  case HCP:
+    Zij2 = 6;
+    a = sqrt(2.0);
+    numscr = 4;
+    break;
+
+  case B1:
+    Zij2 = 12;
+    a = sqrt(2.0);
+    numscr = 2;
+    break;
+
+  case DIA:
+    Zij2 = 12;
+    a = sqrt(8.0 / 3.0);
+    numscr = 1;
+    if (cmin < 0.500001) {
+        //          call error('can not do 2NN MEAM for dia')
+    }
+    break;
+
+  case DIM:
+    //        this really shouldn't be allowed; make sure screening is zero
+    a = 1.0;
+    S = 0.0;
+    return 0;
+
+  case L12:
+    Zij2 = 6;
+    a = sqrt(2.0);
+    numscr = 4;
+    break;
+
+  case B2:
+    Zij2 = 6;
+    a = 2.0 / sqrt(3.0);
+    numscr = 4;
+    break;
+  case C11:
+    // unsupported lattice flag C11 in get_Zij
+    break;
+  default:
+    // unknown lattic flag in get Zij
+    //        call error('Lattice not defined in get_Zij.')
+    break;
+  }
+
+  // Compute screening for each first neighbor
+  C = 4.0 / (a * a) - 1.0;
+  x = (C - cmin) / (cmax - cmin);
+  sijk = fcut(x);
+  // There are numscr first neighbors screening the second neighbors
+  S = MathSpecialKokkos::powint(sijk, numscr);
+  return Zij2;
+}
diff --git a/src/KOKKOS/meam_impl_kokkos.h b/src/KOKKOS/meam_impl_kokkos.h
new file mode 100644
index 0000000000..0d2ec99445
--- /dev/null
+++ b/src/KOKKOS/meam_impl_kokkos.h
@@ -0,0 +1,72 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Sebastian Hütter (OvGU)
+------------------------------------------------------------------------- */
+
+#include "memory_kokkos.h"
+#include "meam_kokkos.h"
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+MEAMKokkos<DeviceType>::MEAMKokkos(Memory *mem) : MEAM(mem)
+{
+}
+
+template<class DeviceType>
+MEAMKokkos<DeviceType>::~MEAMKokkos()
+{
+  MemoryKokkos *memoryKK = (MemoryKokkos *)memory;
+  
+  memoryKK->destroy_kokkos(k_phirar6,phirar6);
+  memoryKK->destroy_kokkos(k_phirar5,phirar5);
+  memoryKK->destroy_kokkos(k_phirar4,phirar4);
+  memoryKK->destroy_kokkos(k_phirar3,phirar3);
+  memoryKK->destroy_kokkos(k_phirar2,phirar2);
+  memoryKK->destroy_kokkos(k_phirar1,phirar1);
+  memoryKK->destroy_kokkos(k_phirar,phirar);
+  memoryKK->destroy_kokkos(k_phir,phir);
+
+  memoryKK->destroy_kokkos(k_rho,rho);
+  memoryKK->destroy_kokkos(k_rho0,rho0);
+  memoryKK->destroy_kokkos(k_rho1,rho1);
+  memoryKK->destroy_kokkos(k_rho2,rho2);
+  memoryKK->destroy_kokkos(k_rho3,rho3);
+  memoryKK->destroy_kokkos(k_frhop,frhop);
+  memoryKK->destroy_kokkos(k_gamma,gamma);
+  memoryKK->destroy_kokkos(k_dgamma1,dgamma1);
+  memoryKK->destroy_kokkos(k_dgamma2,dgamma2);
+  memoryKK->destroy_kokkos(k_dgamma3,dgamma3);
+  memoryKK->destroy_kokkos(k_arho2b,arho2b);
+
+  memoryKK->destroy_kokkos(k_arho1,arho1);
+  memoryKK->destroy_kokkos(k_arho2,arho2);
+  memoryKK->destroy_kokkos(k_arho3,arho3);
+  memoryKK->destroy_kokkos(k_arho3b,arho3b);
+  memoryKK->destroy_kokkos(k_t_ave,t_ave);
+  memoryKK->destroy_kokkos(k_tsq_ave,tsq_ave);
+
+  memoryKK->destroy_kokkos(k_scrfcn,scrfcn);
+  memoryKK->destroy_kokkos(k_dscrfcn,dscrfcn);
+  memoryKK->destroy_kokkos(k_fcpair,fcpair);
+}
+#include "meam_setup_done_kokkos.h"
+#include "meam_funcs_kokkos.h"
+#include "meam_dens_init_kokkos.h"
+#include "meam_dens_final_kokkos.h"
+#include "meam_force_kokkos.h"
+//
+
diff --git a/src/KOKKOS/meam_kokkos.h b/src/KOKKOS/meam_kokkos.h
new file mode 100644
index 0000000000..0231f4b767
--- /dev/null
+++ b/src/KOKKOS/meam_kokkos.h
@@ -0,0 +1,142 @@
+#ifndef LMP_MEAMKOKKOS_H
+#define LMP_MEAMKOKKOS_H
+
+#include "meam.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor_kokkos.h"
+#include "kokkos.h"
+#include <cmath>
+#include <cstdlib>
+
+namespace LAMMPS_NS {
+
+struct TagMEAMDensFinal{};
+template<int NEIGHFLAG>
+struct TagMEAMDensInit{};
+struct TagMEAMInitialize{};
+template<int NEIGHFLAG>
+struct TagMEAMforce{};
+
+template<class DeviceType>
+class MEAMKokkos : public MEAM
+{
+public:
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+  MEAMKokkos(Memory* mem);
+  ~MEAMKokkos();
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagMEAMDensFinal, const int&, EV_FLOAT&) const;
+
+  template<int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagMEAMDensInit<NEIGHFLAG>, const int&, EV_FLOAT&) const;
+  
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagMEAMInitialize, const int&) const;
+
+  template<int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagMEAMforce<NEIGHFLAG>, const int&, EV_FLOAT&) const;
+protected:
+//Parameters to meam_dens_init - is there a better way to do this?
+  int ntype;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_int_1d_randomread d_offset;
+  typename AT::t_int_1d_randomread fmap;
+  typename AT::t_x_array_randomread x;
+  typename AT::t_int_1d_randomread d_numneigh_half;
+  typename AT::t_int_1d_randomread d_numneigh_full;
+  typename AT::t_neighbors_2d d_neighbors_half;
+  typename AT::t_neighbors_2d d_neighbors_full;
+  typename AT::t_int_1d_randomread d_ilist_half;
+  typename AT::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+//Parameters to meam_dens_final - is there a better way to do this?
+  int eflag_either, eflag_global, eflag_atom, vflag_atom;
+  double *eng_vdwl;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+
+public:
+  void meam_dens_setup(int, int, int);
+  void meam_setup_done(void);
+  void meam_dens_init(int , int , typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread, typename AT::t_x_array_randomread, typename AT::t_int_1d_randomread, 
+                      typename AT::t_int_1d_randomread , int* , typename AT::t_int_1d_randomread, typename AT::t_neighbors_2d,typename AT::t_neighbors_2d,typename AT::t_int_1d_randomread, int );
+  void meam_dens_final(int , int , int , int , double* ,
+                       typename ArrayTypes<DeviceType>::t_efloat_1d , int , typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread , int& );
+  void meam_force(int , int , int , int , int , double* ,
+                  typename ArrayTypes<DeviceType>::t_efloat_1d , int , typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread , typename AT::t_x_array_randomread , typename AT::t_int_1d_randomread , 
+                  typename AT::t_int_1d_randomread , typename AT::t_f_array , typename ArrayTypes<DeviceType>::t_virial_array ,typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread, typename AT::t_neighbors_2d, typename AT::t_neighbors_2d, int);
+  template<int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void getscreen(int , int, typename AT::t_x_array_randomread , typename AT::t_int_1d_randomread,
+                 typename AT::t_int_1d_randomread, int , typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread ) const;
+  template<int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void calc_rho1(int , int , typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread , typename AT::t_x_array_randomread , typename AT::t_int_1d_randomread, int ) const;
+  KOKKOS_INLINE_FUNCTION
+  double fcut(const double xi) const;
+  KOKKOS_INLINE_FUNCTION
+  double dfcut(const double xi, double& dfc) const;
+  KOKKOS_INLINE_FUNCTION
+  double dCfunc(const double, const double, const double) const;
+  KOKKOS_INLINE_FUNCTION
+  void dCfunc2(const double, const double, const double, double&, double&) const;
+  KOKKOS_INLINE_FUNCTION
+  double G_gam(const double, const int, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  double dG_gam(const double, const int, double&) const;
+  KOKKOS_INLINE_FUNCTION
+  double zbl(const double, const int, const int) const; 
+  KOKKOS_INLINE_FUNCTION
+  double erose(const double, const double, const double, const double, const double, const double, const int) const;
+  KOKKOS_INLINE_FUNCTION
+  void get_shpfcn(const lattice_t latt, double (&s)[3]) const;
+  KOKKOS_INLINE_FUNCTION
+  int get_Zij(const lattice_t ) const;
+  KOKKOS_INLINE_FUNCTION
+  int get_Zij2(const lattice_t, const double, const double, double&, double&) const; 
+public:
+  DAT::tdual_ffloat_1d k_rho, k_rho0, k_rho1, k_rho2, k_rho3, k_frhop;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_rho, d_rho0,d_rho1, d_rho2, d_rho3, d_frhop;
+  HAT::t_ffloat_1d h_rho, h_rho0, h_rho1, h_rho2, h_rho3, h_frhop;
+  DAT::tdual_ffloat_1d k_gamma, k_dgamma1, k_dgamma2, k_dgamma3, k_arho2b;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_gamma, d_dgamma1, d_dgamma2, d_dgamma3, d_arho2b;
+  HAT::t_ffloat_1d h_gamma, h_dgamma1, h_dgamma2, h_dgamma3, h_arho2b;
+  DAT::tdual_ffloat_2d k_arho1, k_arho2, k_arho3, k_arho3b, k_t_ave, k_tsq_ave;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_arho1, d_arho2, d_arho3, d_arho3b, d_t_ave, d_tsq_ave;
+  HAT::t_ffloat_2d h_arho1, h_arho2, h_arho3, h_arho3b, h_t_ave, h_tsq_ave;
+  DAT::tdual_ffloat_2d k_phir, k_phirar, k_phirar1, k_phirar2, k_phirar3, k_phirar4, k_phirar5, k_phirar6;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_phir, d_phirar, d_phirar1, d_phirar2, d_phirar3, d_phirar4, d_phirar5, d_phirar6;
+  HAT::t_ffloat_2d h_phir, h_phirar, h_phirar1, h_phirar2, h_phirar3, h_phirar4, h_phirar5, h_phirar6;
+  DAT::tdual_ffloat_1d k_scrfcn, k_dscrfcn, k_fcpair;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_scrfcn, d_dscrfcn, d_fcpair;
+  HAT::t_ffloat_1d h_scrfcn, h_dscrfcn, h_fcpair;
+
+  
+};
+KOKKOS_INLINE_FUNCTION
+static bool iszero_kk(const double f) {
+  return fabs(f) < 1e-20;
+}
+
+
+KOKKOS_INLINE_FUNCTION
+static double fdiv_zero_kk(const double n, const double d) {
+  if (iszero_kk(d))
+    return 0.0;
+  return n / d;
+}
+
+// Functions we need for compat
+
+}
+#include "meam_impl_kokkos.h"
+//#include "meam_setup_done_kokkos.h"
+//#include "meam_funcs_kokkos.h"
+//#include "meam_dens_init_kokkos.h"
+//#include "meam_dens_final_kokkos.h"
+//#include "meam_force_kokkos.h"
+#endif
diff --git a/src/KOKKOS/meam_setup_done_kokkos.h b/src/KOKKOS/meam_setup_done_kokkos.h
new file mode 100644
index 0000000000..72852bf2cb
--- /dev/null
+++ b/src/KOKKOS/meam_setup_done_kokkos.h
@@ -0,0 +1,71 @@
+#include "meam_kokkos.h"
+
+template<class DeviceType>
+void MEAMKokkos<DeviceType>::meam_setup_done(void)
+{
+  MemoryKokkos *memoryKK = (MemoryKokkos *)memory;
+
+  memoryKK->destroy_kokkos(k_phirar6,phirar6);
+  memoryKK->destroy_kokkos(k_phirar5,phirar5);
+  memoryKK->destroy_kokkos(k_phirar4,phirar4);
+  memoryKK->destroy_kokkos(k_phirar3,phirar3);
+  memoryKK->destroy_kokkos(k_phirar2,phirar2);
+  memoryKK->destroy_kokkos(k_phirar1,phirar1);
+  memoryKK->destroy_kokkos(k_phirar,phirar);
+  memoryKK->destroy_kokkos(k_phir,phir);
+
+  memoryKK->create_kokkos(k_phir, phir, (neltypes * (neltypes + 1)) / 2, nr, "pair:phir");
+  memoryKK->create_kokkos(k_phirar, phirar, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar");
+  memoryKK->create_kokkos(k_phirar1, phirar1, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar1");
+  memoryKK->create_kokkos(k_phirar2, phirar2, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar2");
+  memoryKK->create_kokkos(k_phirar3, phirar3, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar3");
+  memoryKK->create_kokkos(k_phirar4, phirar4, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar4");
+  memoryKK->create_kokkos(k_phirar5, phirar5, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar5");
+  memoryKK->create_kokkos(k_phirar6, phirar6, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar6");
+
+  h_phir = k_phir.h_view;
+  h_phirar = k_phirar.h_view;
+  h_phirar1 = k_phirar1.h_view;
+  h_phirar2 = k_phirar2.h_view;
+  h_phirar3 = k_phirar3.h_view;
+  h_phirar4 = k_phirar4.h_view;
+  h_phirar5 = k_phirar5.h_view;
+  h_phirar6 = k_phirar6.h_view;
+
+  for (int i = 0; i <(neltypes * (neltypes + 1)) / 2; i++)
+    for(int j = 0; j < nr; j++)
+    {
+        h_phir(i,j) = phir[i][j];
+        h_phirar(i,j) = phirar[i][j];
+        h_phirar1(i,j) = phirar1[i][j];
+        h_phirar2(i,j) = phirar2[i][j];
+        h_phirar3(i,j) = phirar3[i][j];
+        h_phirar4(i,j) = phirar4[i][j];
+        h_phirar5(i,j) = phirar5[i][j];
+        h_phirar6(i,j) = phirar6[i][j];
+    }
+  k_phir.template modify<LMPHostType>();
+  k_phir.template sync<DeviceType>();  
+  d_phir = k_phir.template view<DeviceType>();
+  k_phirar.template modify<LMPHostType>();
+  k_phirar.template sync<DeviceType>();  
+  d_phirar = k_phirar.template view<DeviceType>();
+  k_phirar1.template modify<LMPHostType>();
+  k_phirar1.template sync<DeviceType>();  
+  d_phirar1 = k_phirar1.template view<DeviceType>();
+  k_phirar2.template modify<LMPHostType>();
+  k_phirar2.template sync<DeviceType>();  
+  d_phirar2 = k_phirar2.template view<DeviceType>();
+  k_phirar3.template modify<LMPHostType>();
+  k_phirar3.template sync<DeviceType>();  
+  d_phirar3 = k_phirar3.template view<DeviceType>();
+  k_phirar4.template modify<LMPHostType>();
+  k_phirar4.template sync<DeviceType>();  
+  d_phirar4 = k_phirar4.template view<DeviceType>();
+  k_phirar5.template modify<LMPHostType>();
+  k_phirar5.template sync<DeviceType>();  
+  d_phirar5 = k_phirar5.template view<DeviceType>();
+  k_phirar6.template modify<LMPHostType>();
+  k_phirar6.template sync<DeviceType>();  
+  d_phirar6 = k_phirar6.template view<DeviceType>();
+}
diff --git a/src/KOKKOS/pair_meam_kokkos.cpp b/src/KOKKOS/pair_meam_kokkos.cpp
new file mode 100644
index 0000000000..38386d0a7a
--- /dev/null
+++ b/src/KOKKOS/pair_meam_kokkos.cpp
@@ -0,0 +1,633 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Greg Wagner (SNL)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+//KK*
+#include "meam_kokkos.h"
+#include "kokkos.h"
+#include "pair_kokkos.h"
+//#include "pair_meamc.h"
+
+#include "pair_meam_kokkos.h"
+#include "atom_kokkos.h"
+//*KK
+#include "force.h"
+#include "comm.h"
+//KK*
+//#include "memory.h"
+#include "memory_kokkos.h"
+//*KK
+#include "neighbor.h"
+//KK*
+//#include "neigh_list.h"
+#include "neigh_list_kokkos.h"
+//*KK
+#include "neigh_request.h"
+#include "error.h"
+//*KK
+#include "atom_masks.h"
+//*KK
+
+using namespace LAMMPS_NS;
+
+#if 0
+static const int nkeywords = 21;
+static const char *keywords[] = {
+  "Ec","alpha","rho0","delta","lattce",
+  "attrac","repuls","nn2","Cmin","Cmax","rc","delr",
+  "augt1","gsmooth_factor","re","ialloy",
+  "mixture_ref_t","erose_form","zbl",
+  "emb_lin_neg","bkgd_dyn"};
+#endif
+
+/* ---------------------------------------------------------------------- */
+template<class DeviceType>
+PairMEAMKokkos<DeviceType>::PairMEAMKokkos(LAMMPS *lmp) : PairMEAM(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  meam_inst_kk = new MEAMKokkos<DeviceType>(memory);
+  delete meam_inst;
+  meam_inst = meam_inst_kk;
+}
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairMEAMKokkos<DeviceType>::~PairMEAMKokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    delete meam_inst_kk;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+/* ---------------------------------------------------------------------- */
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+  
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+
+  // neighbor list info
+
+  NeighListKokkos<DeviceType>* k_halflist = static_cast<NeighListKokkos<DeviceType>*>(listhalf);
+  int inum_half = listhalf->inum;
+  int* numneigh_half = listhalf->numneigh;
+  int* ilist_half = listhalf->ilist;
+
+  d_ilist_half = k_halflist->d_ilist;
+  d_numneigh_half = k_halflist->d_numneigh;
+  d_neighbors_half = k_halflist->d_neighbors;
+  NeighListKokkos<DeviceType>* k_fulllist = static_cast<NeighListKokkos<DeviceType>*>(listfull);
+  d_numneigh_full = k_fulllist->d_numneigh;
+  d_neighbors_full = k_fulllist->d_neighbors;
+
+  copymode = 1;
+
+  // strip neighbor lists of any special bond flags before using with MEAM
+  // necessary before doing neigh_f2c and neigh_c2f conversions each step
+  if (neighbor->ago == 0) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMKernelNeighStrip >(0,inum_half),*this);
+  }
+
+  // check size of scrfcn based on half neighbor list
+
+  nlocal = atom->nlocal;
+  nall = nlocal + atom->nghost;
+
+  int n = 0;
+  //for (ii = 0; ii < inum_half; ii++) n += numneigh_half[ilist_half[ii]];
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairMEAMKernelA>(0,inum_half), *this, n);
+
+  meam_inst_kk->meam_dens_setup(atom->nmax, nall, n);
+
+  //double **x = atom->x;
+  x = atomKK->k_x.view<DeviceType>();
+
+  //double **f = atom->f;
+  f = atomKK->k_f.view<DeviceType>();
+
+  //int *type = atom->type;
+  type = atomKK->k_type.view<DeviceType>();
+
+  int ntype = atom->ntypes;
+
+  // 3 stages of MEAM calculation
+  // loop over my atoms followed by communication
+
+  int offset = 0;
+  int errorflag = 0;
+#if 0
+  for (ii = 0; ii < inum_half; ii++) {
+    i = ilist_half[ii];
+    meam_inst->meam_dens_init(i,ntype,type,map,x,
+                    numneigh_half[i],firstneigh_half[i],
+                    numneigh_full[i],firstneigh_full[i],
+                    offset);
+    offset += numneigh_half[i];
+  }
+#endif
+  // To do: create the cumulative offset array in host and device
+  
+  k_offset = DAT::tdual_int_1d("pair:offset",inum_half+1);
+  h_offset = k_offset.h_view;
+  d_offset = k_offset.template view<DeviceType>();
+  ArrayTypes<LMPHostType>::t_int_1d h_ilist;
+  ArrayTypes<LMPHostType>::t_int_1d h_numneigh;
+  h_ilist = Kokkos::create_mirror_view(k_halflist->d_ilist);
+  h_numneigh = Kokkos::create_mirror_view(k_halflist->d_numneigh);
+  Kokkos::deep_copy(h_ilist,k_halflist->d_ilist);
+  Kokkos::deep_copy(h_numneigh,k_halflist->d_numneigh);
+
+  h_offset[0] = 0;
+  for (int ii = 0; ii < inum_half; ii++) {
+    int i = h_ilist[ii];
+    h_offset[ii+1] = h_offset[ii] + h_numneigh[i]; 
+  }
+  k_offset.template modify<LMPHostType>();
+  k_offset.template sync<DeviceType>();
+  meam_inst_kk->meam_dens_init(inum_half,ntype,type,d_map,x,d_numneigh_half,d_numneigh_full,&offset,d_ilist_half,d_neighbors_half, d_neighbors_full, d_offset, neighflag);
+  meam_inst_kk->k_rho0.template modify<DeviceType>();
+  meam_inst_kk->k_rho0.template sync<LMPHostType>();
+
+  meam_inst_kk->k_arho2b.template modify<DeviceType>();
+  meam_inst_kk->k_arho2b.template sync<LMPHostType>();
+
+  meam_inst_kk->k_arho1.template modify<DeviceType>();
+  meam_inst_kk->k_arho1.template sync<LMPHostType>();
+
+  meam_inst_kk->k_arho2.template modify<DeviceType>();
+  meam_inst_kk->k_arho2.template sync<LMPHostType>();
+
+  meam_inst_kk->k_arho3.template modify<DeviceType>();
+  meam_inst_kk->k_arho3.template sync<LMPHostType>();
+
+  meam_inst_kk->k_arho3b.template modify<DeviceType>();
+  meam_inst_kk->k_arho3b.template sync<LMPHostType>();
+
+  meam_inst_kk->k_t_ave.template modify<DeviceType>();
+  meam_inst_kk->k_t_ave.template sync<LMPHostType>();
+
+  meam_inst_kk->k_tsq_ave.template modify<DeviceType>();
+  meam_inst_kk->k_tsq_ave.template sync<LMPHostType>();
+
+  comm->reverse_comm(this);
+
+  meam_inst_kk->k_rho0.template modify<LMPHostType>();
+  meam_inst_kk->k_rho0.template sync<DeviceType>();
+
+  meam_inst_kk->k_arho2b.template modify<LMPHostType>();
+  meam_inst_kk->k_arho2b.template sync<DeviceType>();
+
+  meam_inst_kk->k_arho1.template modify<LMPHostType>();
+  meam_inst_kk->k_arho1.template sync<DeviceType>();
+
+  meam_inst_kk->k_arho2.template modify<LMPHostType>();
+  meam_inst_kk->k_arho2.template sync<DeviceType>();
+
+  meam_inst_kk->k_arho3.template modify<LMPHostType>();
+  meam_inst_kk->k_arho3.template sync<DeviceType>();
+
+  meam_inst_kk->k_arho3b.template modify<LMPHostType>();
+  meam_inst_kk->k_arho3b.template sync<DeviceType>();
+
+  meam_inst_kk->k_t_ave.template modify<LMPHostType>();
+  meam_inst_kk->k_t_ave.template sync<DeviceType>();
+
+  meam_inst_kk->k_tsq_ave.template modify<LMPHostType>();
+  meam_inst_kk->k_tsq_ave.template sync<DeviceType>();
+
+
+  meam_inst_kk->meam_dens_final(nlocal,eflag_either,eflag_global,eflag_atom,
+                   &eng_vdwl,d_eatom,ntype,type,d_map,errorflag);
+  if (errorflag) {
+    char str[128];
+    sprintf(str,"MEAM library error %d",errorflag);
+    error->one(FLERR,str);
+  }
+
+  comm->forward_comm(this);
+
+  offset = 0;
+
+  // vptr is first value in vatom if it will be used by meam_force()
+  // else vatom may not exist, so pass dummy ptr
+
+#if 0 // To do: is this correct? vflag_atom is used to access vatom
+  typename ArrayTypes<DeviceType>::t_virial_array vptr;
+  if (vflag_atom) vptr = d_vatom;
+  else vptr = NULL;
+  for (ii = 0; ii < inum_half; ii++) {
+    i = ilist_half[ii];
+    meam_inst->meam_force(i,eflag_either,eflag_global,eflag_atom,
+                vflag_atom,&eng_vdwl,eatom,ntype,type,map,x,
+                numneigh_half[i],firstneigh_half[i],
+                numneigh_full[i],firstneigh_full[i],
+                offset,f,vptr);
+    offset += numneigh_half[i];
+  }
+#endif
+  meam_inst_kk->meam_force(inum_half, eflag_either,eflag_global,eflag_atom,
+                vflag_atom,&eng_vdwl,d_eatom,ntype,type,d_map,x,
+                d_numneigh_half, d_numneigh_full,f,d_vatom,d_ilist_half, d_offset, d_neighbors_half, d_neighbors_full, neighflag);
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  PairMEAM::coeff(narg,arg);
+
+  //sync map
+
+  int n = atom->ntypes;
+  k_map = DAT::tdual_int_1d("pair:map",n+1);
+  HAT::t_int_1d h_map = k_map.h_view;
+
+  for (int i = 1; i <= n; i++)
+    h_map[i] = map[i];
+
+  k_map.template modify<LMPHostType>();
+  k_map.template sync<DeviceType>();
+
+  d_map = k_map.template view<DeviceType>();
+
+  // To do: need to synchronize phirar variables
+   
+  meam_inst_kk->meam_setup_done(); 
+  
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::init_style()
+{
+
+  PairMEAM::init_style();
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+
+  // MEAM needs both a full and half neighbor list? Not sure how to get that.
+  if (!(neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD))
+    error->all(FLERR, "Cannot use chosen neighbor list style with pair meam/kk");
+
+  request->set_kokkos_host(std::is_same<DeviceType,LMPHostType>::value &&
+                           !std::is_same<DeviceType,LMPDeviceType>::value);
+  request->set_kokkos_device(std::is_same<DeviceType,LMPDeviceType>::value);
+  if (neighflag == FULL) request->enable_full();
+
+}
+
+/* ---------------------------------------------------------------------- */
+template<class DeviceType>
+int PairMEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf,
+                                int pbc_flag, int *pbc)
+{
+  d_sendlist = k_sendlist.view<DeviceType>();
+  iswap = iswap_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMPackForwardComm>(0,n),*this);
+  return n;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMPackForwardComm, const int &i) const {
+  int j = d_sendlist(iswap, i);
+  int m = i*38;
+  v_buf[m++] = meam_inst_kk->d_rho0[j];
+  v_buf[m++] = meam_inst_kk->d_rho1[j];
+  v_buf[m++] = meam_inst_kk->d_rho2[j];
+    v_buf[m++] = meam_inst_kk->d_rho3[j];
+    v_buf[m++] = meam_inst_kk->d_frhop[j];
+    v_buf[m++] = meam_inst_kk->d_gamma[j];
+    v_buf[m++] = meam_inst_kk->d_dgamma1[j];
+    v_buf[m++] = meam_inst_kk->d_dgamma2[j];
+    v_buf[m++] = meam_inst_kk->d_dgamma3[j];
+    v_buf[m++] = meam_inst_kk->d_arho2b[j];
+    v_buf[m++] = meam_inst_kk->d_arho1(j,0);
+    v_buf[m++] = meam_inst_kk->d_arho1(j,1);
+    v_buf[m++] = meam_inst_kk->d_arho1(j,2);
+    v_buf[m++] = meam_inst_kk->d_arho2(j,0);
+    v_buf[m++] = meam_inst_kk->d_arho2(j,1);
+    v_buf[m++] = meam_inst_kk->d_arho2(j,2);
+    v_buf[m++] = meam_inst_kk->d_arho2(j,3);
+    v_buf[m++] = meam_inst_kk->d_arho2(j,4);
+    v_buf[m++] = meam_inst_kk->d_arho2(j,5);
+    for (int k = 0; k < 10; k++) v_buf[m++] = meam_inst_kk->d_arho3(j,k);
+    v_buf[m++] = meam_inst_kk->d_arho3b(j,0);
+    v_buf[m++] = meam_inst_kk->d_arho3b(j,1);
+    v_buf[m++] = meam_inst_kk->d_arho3b(j,2);
+    v_buf[m++] = meam_inst_kk->d_t_ave(j,0);
+    v_buf[m++] = meam_inst_kk->d_t_ave(j,1);
+    v_buf[m++] = meam_inst_kk->d_t_ave(j,2);
+    v_buf[m++] = meam_inst_kk->d_tsq_ave(j,0);
+    v_buf[m++] = meam_inst_kk->d_tsq_ave(j,1);
+    v_buf[m++] = meam_inst_kk->d_tsq_ave(j,2);
+} 
+
+/* ---------------------------------------------------------------------- */
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf)
+{
+  first = first_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMUnpackForwardComm>(0,n),*this);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMUnpackForwardComm, const int &i) const{
+   int m = i*38;
+
+    meam_inst_kk->d_rho0[i+first] = v_buf[m++];
+    meam_inst_kk->d_rho1[i+first] = v_buf[m++];
+    meam_inst_kk->d_rho2[i+first] = v_buf[m++];
+    meam_inst_kk->d_rho3[i+first] = v_buf[m++];
+    meam_inst_kk->d_frhop[i+first] = v_buf[m++];
+    meam_inst_kk->d_gamma[i+first] = v_buf[m++];
+    meam_inst_kk->d_dgamma1[i+first] = v_buf[m++];
+    meam_inst_kk->d_dgamma2[i+first] = v_buf[m++];
+    meam_inst_kk->d_dgamma3[i+first] = v_buf[m++];
+    meam_inst_kk->d_arho2b[i+first] = v_buf[m++];
+    meam_inst_kk->d_arho1(i+first,0) = v_buf[m++];
+    meam_inst_kk->d_arho1(i+first,1) = v_buf[m++];
+    meam_inst_kk->d_arho1(i+first,2) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,0) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,1) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,2) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,3) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,4) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,5) = v_buf[m++];
+    for (int k = 0; k < 10; k++) meam_inst_kk->d_arho3(i+first,k) = v_buf[m++];
+    meam_inst_kk->d_arho3b(i+first,0) = v_buf[m++];
+    meam_inst_kk->d_arho3b(i+first,1) = v_buf[m++];
+    meam_inst_kk->d_arho3b(i+first,2) = v_buf[m++];
+    meam_inst_kk->d_t_ave(i+first,0) = v_buf[m++];
+    meam_inst_kk->d_t_ave(i+first,1) = v_buf[m++];
+    meam_inst_kk->d_t_ave(i+first,2) = v_buf[m++];
+    meam_inst_kk->d_tsq_ave(i+first,0) = v_buf[m++];
+    meam_inst_kk->d_tsq_ave(i+first,1) = v_buf[m++];
+    meam_inst_kk->d_tsq_ave(i+first,2) = v_buf[m++];
+ } 
+
+template<class DeviceType>
+int PairMEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
+                               int pbc_flag, int *pbc)
+{
+    int i,j,k,m;
+
+    m = 0;
+
+    for (i = 0; i < n; i++) {
+       j = list[i];
+    buf[m++] = meam_inst_kk->h_rho0[j];
+    buf[m++] = meam_inst_kk->h_rho1[j];
+    buf[m++] = meam_inst_kk->h_rho2[j];
+    buf[m++] = meam_inst_kk->h_rho3[j];
+    buf[m++] = meam_inst_kk->h_frhop[j];
+    buf[m++] = meam_inst_kk->h_gamma[j];
+    buf[m++] = meam_inst_kk->h_dgamma1[j];
+    buf[m++] = meam_inst_kk->h_dgamma2[j];
+    buf[m++] = meam_inst_kk->h_dgamma3[j];
+    buf[m++] = meam_inst_kk->h_arho2b[j];
+    buf[m++] = meam_inst_kk->h_arho1(j,0);
+    buf[m++] = meam_inst_kk->h_arho1(j,1);
+    buf[m++] = meam_inst_kk->h_arho1(j,2);
+    buf[m++] = meam_inst_kk->h_arho2(j,0);
+    buf[m++] = meam_inst_kk->h_arho2(j,1);
+    buf[m++] = meam_inst_kk->h_arho2(j,2);
+    buf[m++] = meam_inst_kk->h_arho2(j,3);
+    buf[m++] = meam_inst_kk->h_arho2(j,4);
+    buf[m++] = meam_inst_kk->h_arho2(j,5);
+    for (k = 0; k < 10; k++) buf[m++] = meam_inst_kk->h_arho3(j,k);
+    buf[m++] = meam_inst_kk->h_arho3b(j,0);
+    buf[m++] = meam_inst_kk->h_arho3b(j,1);
+    buf[m++] = meam_inst_kk->h_arho3b(j,2);
+    buf[m++] = meam_inst_kk->h_t_ave(j,0);
+    buf[m++] = meam_inst_kk->h_t_ave(j,1);
+    buf[m++] = meam_inst_kk->h_t_ave(j,2);
+    buf[m++] = meam_inst_kk->h_tsq_ave(j,0);
+    buf[m++] = meam_inst_kk->h_tsq_ave(j,1);
+    buf[m++] = meam_inst_kk->h_tsq_ave(j,2);
+  }
+
+  return m;
+}
+
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::unpack_forward_comm(int n, int first, double *buf)
+{
+    int i,k,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    meam_inst_kk->h_rho0[i] = buf[m++];
+    meam_inst_kk->h_rho1[i] = buf[m++];
+    meam_inst_kk->h_rho2[i] = buf[m++];
+    meam_inst_kk->h_rho3[i] = buf[m++];
+    meam_inst_kk->h_frhop[i] = buf[m++];
+    meam_inst_kk->h_gamma[i] = buf[m++];
+    meam_inst_kk->h_dgamma1[i] = buf[m++];
+    meam_inst_kk->h_dgamma2[i] = buf[m++];
+    meam_inst_kk->h_dgamma3[i] = buf[m++];
+    meam_inst_kk->h_arho2b[i] = buf[m++];
+    meam_inst_kk->h_arho1(i,0) = buf[m++];
+    meam_inst_kk->h_arho1(i,1) = buf[m++];
+    meam_inst_kk->h_arho1(i,2) = buf[m++];
+    meam_inst_kk->h_arho2(i,0) = buf[m++];
+    meam_inst_kk->h_arho2(i,1) = buf[m++];
+    meam_inst_kk->h_arho2(i,2) = buf[m++];
+    meam_inst_kk->h_arho2(i,3) = buf[m++];
+    meam_inst_kk->h_arho2(i,4) = buf[m++];
+    meam_inst_kk->h_arho2(i,5) = buf[m++];
+    for (k = 0; k < 10; k++) meam_inst_kk->h_arho3(i,k) = buf[m++];
+    meam_inst_kk->h_arho3b(i,0) = buf[m++];
+    meam_inst_kk->h_arho3b(i,1) = buf[m++];
+    meam_inst_kk->h_arho3b(i,2) = buf[m++];
+    meam_inst_kk->h_t_ave(i,0) = buf[m++];
+    meam_inst_kk->h_t_ave(i,1) = buf[m++];
+    meam_inst_kk->h_t_ave(i,2) = buf[m++];
+    meam_inst_kk->h_tsq_ave(i,0) = buf[m++];
+    meam_inst_kk->h_tsq_ave(i,1) = buf[m++];
+    meam_inst_kk->h_tsq_ave(i,2) = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+template<class DeviceType>
+int PairMEAMKokkos<DeviceType>::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,k,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = meam_inst_kk->h_rho0[i];
+    buf[m++] = meam_inst_kk->h_arho2b[i];
+    buf[m++] = meam_inst_kk->h_arho1(i,0);
+    buf[m++] = meam_inst_kk->h_arho1(i,1);
+    buf[m++] = meam_inst_kk->h_arho1(i,2);
+    buf[m++] = meam_inst_kk->h_arho2(i,0);
+    buf[m++] = meam_inst_kk->h_arho2(i,1);
+    buf[m++] = meam_inst_kk->h_arho2(i,2);
+    buf[m++] = meam_inst_kk->h_arho2(i,3);
+    buf[m++] = meam_inst_kk->h_arho2(i,4);
+    buf[m++] = meam_inst_kk->h_arho2(i,5);
+    for (k = 0; k < 10; k++) buf[m++] = meam_inst_kk->h_arho3(i,k);
+    buf[m++] = meam_inst_kk->h_arho3b(i,0);
+    buf[m++] = meam_inst_kk->h_arho3b(i,1);
+    buf[m++] = meam_inst_kk->h_arho3b(i,2);
+    buf[m++] = meam_inst_kk->h_t_ave(i,0);
+    buf[m++] = meam_inst_kk->h_t_ave(i,1);
+    buf[m++] = meam_inst_kk->h_t_ave(i,2);
+    buf[m++] = meam_inst_kk->h_tsq_ave(i,0);
+    buf[m++] = meam_inst_kk->h_tsq_ave(i,1);
+    buf[m++] = meam_inst_kk->h_tsq_ave(i,2);
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,k,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    meam_inst_kk->h_rho0[j] += buf[m++];
+    meam_inst_kk->h_arho2b[j] += buf[m++];
+    meam_inst_kk->h_arho1(j,0) += buf[m++];
+    meam_inst_kk->h_arho1(j,1) += buf[m++];
+    meam_inst_kk->h_arho1(j,2) += buf[m++];
+    meam_inst_kk->h_arho2(j,0) += buf[m++];
+    meam_inst_kk->h_arho2(j,1) += buf[m++];
+    meam_inst_kk->h_arho2(j,2) += buf[m++];
+    meam_inst_kk->h_arho2(j,3) += buf[m++];
+    meam_inst_kk->h_arho2(j,4) += buf[m++];
+    meam_inst_kk->h_arho2(j,5) += buf[m++];
+    for (k = 0; k < 10; k++) meam_inst_kk->h_arho3(j,k) += buf[m++];
+    meam_inst_kk->h_arho3b(j,0) += buf[m++];
+    meam_inst_kk->h_arho3b(j,1) += buf[m++];
+    meam_inst_kk->h_arho3b(j,2) += buf[m++];
+    meam_inst_kk->h_t_ave(j,0) += buf[m++];
+    meam_inst_kk->h_t_ave(j,1) += buf[m++];
+    meam_inst_kk->h_t_ave(j,2) += buf[m++];
+    meam_inst_kk->h_tsq_ave(j,0) += buf[m++];
+    meam_inst_kk->h_tsq_ave(j,1) += buf[m++];
+    meam_inst_kk->h_tsq_ave(j,2) += buf[m++];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+template<class DeviceType>
+double PairMEAMKokkos<DeviceType>::memory_usage()
+{
+  double bytes = 11 * meam_inst_kk->nmax * sizeof(double);
+  bytes += (3 + 6 + 10 + 3 + 3 + 3) * meam_inst_kk->nmax * sizeof(double);
+  bytes += 3 * meam_inst_kk->maxneigh * sizeof(double);
+  return bytes;
+}
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMKernelNeighStrip, const int &ii) const {
+/* ----------------------------------------------------------------------
+ *    strip special bond flags from neighbor list entries
+ *       are not used with MEAM
+ *          need to do here so Fortran lib doesn't see them
+ *             done once per reneighbor so that neigh_f2c and neigh_c2f don't see them
+ *             ------------------------------------------------------------------------- */
+    const int i = d_ilist_half[ii];
+    const int jnum_half = d_numneigh_half[i];
+    const int jnum_full = d_numneigh_full[i];
+    for (int jj = 0; jj < jnum_half; jj++) {
+        d_neighbors_half(i,jj) &= NEIGHMASK;
+    }
+    for (int jj = 0; jj < jnum_full; jj++) {
+        d_neighbors_full(i,jj) &= NEIGHMASK;
+    }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMKernelA, const int ii, int &n) const {
+    const int i = d_ilist_half[ii];
+    n += d_numneigh_half[i]; 
+}
+
+namespace LAMMPS_NS {
+template class PairMEAMKokkos<LMPDeviceType>;
+#ifdef KOKKOS_ENABLE_CUDA
+template class PairMEAMKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_meam_kokkos.h b/src/KOKKOS/pair_meam_kokkos.h
new file mode 100644
index 0000000000..114f4a1665
--- /dev/null
+++ b/src/KOKKOS/pair_meam_kokkos.h
@@ -0,0 +1,166 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(meam/c/kk,PairMEAMKokkos<LMPDeviceType>)
+PairStyle(meam/c/kk/device,PairMEAMKokkos<LMPDeviceType>)
+PairStyle(meam/c/kk/host,PairMEAMKokkos<LMPHostType>)
+PairStyle(meam/kk,PairMEAMKokkos<LMPDeviceType>)
+PairStyle(meam/kk/device,PairMEAMKokkos<LMPDeviceType>)
+PairStyle(meam/kk/host,PairMEAMKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_MEAMC_KOKKOS_H
+#define LMP_PAIR_MEAMC_KOKKOS_H
+
+#include "kokkos_base.h"
+#include "pair_kokkos.h"
+#include "pair_meam.h"
+#include "neigh_list_kokkos.h"
+#include "meam_kokkos.h"
+
+
+namespace LAMMPS_NS {
+struct TagPairMEAMKernelNeighStrip{};
+struct TagPairMEAMKernelA{};
+struct TagPairMEAMPackForwardComm{};
+struct TagPairMEAMUnpackForwardComm{};
+
+template<class DeviceType>
+class MEAMKokkos;
+
+template<class DeviceType>
+class PairMEAMKokkos : public PairMEAM, public KokkosBase {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  //typedef EV_FLOAT value_type;
+
+  PairMEAMKokkos(class LAMMPS *);
+  virtual ~PairMEAMKokkos();
+  void compute(int, int);
+  void coeff(int, char **);
+  void init_style();
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMPackForwardComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMUnpackForwardComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMKernelNeighStrip,  const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMKernelA,  const int, int&) const;
+
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+                       int, int *);
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+  double memory_usage();
+
+ protected:
+  class MEAMKokkos<DeviceType> *meam_inst_kk;
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d_randomread type;
+  
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  DAT::tdual_int_1d k_offset; 
+  HAT::t_int_1d h_offset;
+  typename AT::t_int_1d_randomread d_offset;
+  
+  DAT::tdual_int_1d k_map; 
+  typename AT::t_int_1d_randomread d_map;
+  typename AT::t_int_1d_randomread d_ilist_half;
+  typename AT::t_int_1d_randomread d_numneigh_half;
+  typename AT::t_neighbors_2d d_neighbors_half;
+  typename AT::t_int_1d_randomread d_numneigh_full;
+  typename AT::t_neighbors_2d d_neighbors_full;
+  typename AT::t_int_2d d_sendlist;
+  typename AT::t_xfloat_1d_um v_buf;
+   
+  int neighflag,nlocal,nall,eflag,vflag;
+  int iswap; 
+  int first;
+
+  friend void pair_virial_fdotr_compute<PairMEAMKokkos>(PairMEAMKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: MEAM library error %d
+
+A call to the MEAM Fortran library returned an error.
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style MEAM requires newton pair on
+
+See the newton command.  This is a restriction to use the MEAM
+potential.
+
+E: Cannot open MEAM potential file %s
+
+The specified MEAM potential file cannot be opened.  Check that the
+path and name are correct.
+
+E: Incorrect format in MEAM potential file
+
+Incorrect number of words per line in the potential file.
+
+E: Unrecognized lattice type in MEAM file 1
+
+The lattice type in an entry of the MEAM library file is not
+valid.
+
+E: Did not find all elements in MEAM library file
+
+The requested elements were not found in the MEAM file.
+
+E: Keyword %s in MEAM parameter file not recognized
+
+Self-explanatory.
+
+E: Unrecognized lattice type in MEAM file 2
+
+The lattice type in an entry of the MEAM parameter file is not
+valid.
+
+*/
diff --git a/src/MEAM/meam.h b/src/MEAM/meam.h
index 237ffed8aa..8b94ac0084 100644
--- a/src/MEAM/meam.h
+++ b/src/MEAM/meam.h
@@ -29,7 +29,7 @@ class MEAM {
   MEAM(Memory *mem);
   ~MEAM();
 
- private:
+ protected:
   Memory *memory;
 
   // cutforce = force cutoff
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index 7dcb16d3f6..ab027dcb89 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -73,6 +73,8 @@ PairMEAM::PairMEAM(LAMMPS *lmp) : Pair(lmp)
 
 PairMEAM::~PairMEAM()
 {
+  if (copymode) return;
+
   delete meam_inst;
 
   if (allocated) {
diff --git a/src/MEAM/pair_meam.h b/src/MEAM/pair_meam.h
index eea3893309..ffe8045ac9 100644
--- a/src/MEAM/pair_meam.h
+++ b/src/MEAM/pair_meam.h
@@ -43,7 +43,7 @@ class PairMEAM : public Pair {
   void unpack_reverse_comm(int, int *, double *) override;
   double memory_usage() override;
 
- private:
+ protected:
   class MEAM *meam_inst;
   double cutmax;                           // max cutoff for all elements
   int nlibelements;                        // # of library elements
@@ -52,7 +52,7 @@ class PairMEAM : public Pair {
 
   double **scale;    // scaling factor for adapt
 
-  void allocate();
+  virtual void allocate();
   void read_files(const std::string &, const std::string &);
   void read_global_meam_file(const std::string &);
   void read_user_meam_file(const std::string &);

From 33f4bb525b58ed5fd90e6ccbd477412afefe0713 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 13 Jun 2022 17:43:40 -0400
Subject: [PATCH 342/585] remove redundant condition

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

diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index 15e1beede7..52119cbf12 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -483,7 +483,7 @@ void PairILPTMD::calc_normal()
       }
     }
     //############################ For the edge atoms of TMD ################################
-    else if (cont > 1 && cont < Nnei) {
+    else if (cont < Nnei) {
       if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W") == 0 ||
           strcmp(elements[itype], "S") == 0 || strcmp(elements[itype], "Se") == 0) {
         // derivatives of Ni[l] respect to the cont neighbors

From 407e015c80ec46c23a188747035360eec0317aeb Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 13 Jun 2022 15:46:58 -0600
Subject: [PATCH 343/585] more doc page edits for enhanced fix mdi/qm command

---
 doc/src/Commands_fix.rst                     |   2 +-
 doc/src/Howto_mdi.rst                        |  18 +-
 doc/src/fix.rst                              |   2 +-
 doc/src/fix_latte.rst                        |   9 +-
 doc/src/fix_mdi_aimd.rst                     | 138 -----------
 doc/src/fix_mdi_qm.rst                       | 232 +++++++++++++++++++
 doc/src/mdi.rst                              |   4 +-
 src/MDI/{fix_mdi_aimd.cpp => fix_mdi_qm.cpp} |  63 +++--
 src/MDI/{fix_mdi_aimd.h => fix_mdi_qm.h}     |  12 +-
 9 files changed, 297 insertions(+), 183 deletions(-)
 delete mode 100644 doc/src/fix_mdi_aimd.rst
 create mode 100644 doc/src/fix_mdi_qm.rst
 rename src/MDI/{fix_mdi_aimd.cpp => fix_mdi_qm.cpp} (86%)
 rename src/MDI/{fix_mdi_aimd.h => fix_mdi_qm.h} (89%)

diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst
index 7dc3f324b4..e7a9f71b79 100644
--- a/doc/src/Commands_fix.rst
+++ b/doc/src/Commands_fix.rst
@@ -103,7 +103,7 @@ OPT.
    * :doc:`lb/viscous <fix_lb_viscous>`
    * :doc:`lineforce <fix_lineforce>`
    * :doc:`manifoldforce <fix_manifoldforce>`
-   * :doc:`mdi/aimd <fix_mdi_aimd>`
+   * :doc:`mdi/qm <fix_mdi_qm>`
    * :doc:`meso/move <fix_meso_move>`
    * :doc:`mol/swap <fix_mol_swap>`
    * :doc:`momentum (k) <fix_momentum>`
diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst
index f5aab0be22..f9147f44d9 100644
--- a/doc/src/Howto_mdi.rst
+++ b/doc/src/Howto_mdi.rst
@@ -63,12 +63,18 @@ The package also provides a :doc:`mdi plugin <mdi>` command which
 enables LAMMPS to operate as an MDI driver and load an MDI engine as a
 plugin library.
 
-The package also has a `fix mdi/aimd <fix_mdi_aimd>` command in which
-LAMMPS operates as an MDI driver to perform *ab initio* MD simulations
-in conjunction with a quantum mechanics code.  Its post_force() method
-illustrates how a driver issues MDI commands to another code.  This
-command can be used to couple to an MDI engine which is either a
-stand-alone code or a plugin library.
+The package also has a `fix mdi/qm <fix_mdi_qm>` command in which
+LAMMPS operates as an MDI driver in conjunction with a quantum
+mechanics code as an MDI engine.  The post_force() method of the
+fix_mdi_qm.cpp file shows how a driver issues MDI commands to another
+code.  This command can be used to couple to an MDI engine which is
+either a stand-alone code or a plugin library.
+
+As explained on the `fix mdi/qm <fix_mdi_qm>` command doc page, it can
+be used to perform *ab initio* MD simulations or energy minimizations,
+or to evalute the quantum energy and forces for a series of
+independent systems.  The examples/mdi directory has example input
+scripts for all of these use cases.
 
 ----------
 
diff --git a/doc/src/fix.rst b/doc/src/fix.rst
index b0ec47fbe6..ad3fbef77b 100644
--- a/doc/src/fix.rst
+++ b/doc/src/fix.rst
@@ -246,7 +246,7 @@ accelerated styles exist.
 * :doc:`lb/viscous <fix_lb_viscous>` -
 * :doc:`lineforce <fix_lineforce>` - constrain atoms to move in a line
 * :doc:`manifoldforce <fix_manifoldforce>` - restrain atoms to a manifold during minimization
-* :doc:`mdi/aimd <fix_mdi_aimd>` - LAMMPS operates as driver for ab initio MD (AIMD) via the MolSSI Driver Interface (MDI)
+* :doc:`mdi/qm <fix_mdi_qm>` - LAMMPS operates as driver for a quantum code via the MolSSI Driver Interface (MDI)
 * :doc:`meso/move <fix_meso_move>` - move mesoscopic SPH/SDPD particles in a prescribed fashion
 * :doc:`mol/swap <fix_mol_swap>` - Monte Carlo atom type swapping with a molecule
 * :doc:`momentum <fix_momentum>` - zero the linear and/or angular momentum of a group of atoms
diff --git a/doc/src/fix_latte.rst b/doc/src/fix_latte.rst
index f75d44e3a4..8a6315fa48 100644
--- a/doc/src/fix_latte.rst
+++ b/doc/src/fix_latte.rst
@@ -116,13 +116,6 @@ potential energy of the system as part of :doc:`thermodynamic output
 <thermo_style>`.  The default setting for this fix is :doc:`fix_modify
 energy yes <fix_modify>`.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by
-this fix to add the contribution compute by LATTE to the global
-pressure of the system via the :doc:`compute pressure
-<compute_pressure>` command.  This can be accessed by
-:doc:`thermodynamic output <thermo_style>`.  The default setting for
-this fix is :doc:`fix_modify virial yes <fix_modify>`.
-
 The :doc:`fix_modify <fix_modify>` *virial* option is supported by
 this fix to add the contribution computed by LATTE to the global
 pressure of the system as part of :doc:`thermodynamic output
@@ -137,7 +130,7 @@ energy discussed above.  The scalar value calculated by this fix is
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
 
-The DFTB forces computed by LATTE via this fix are imposed during an
+The DFTB forces computed by LATTE via this fix are used during an
 energy minimization, invoked by the :doc:`minimize <minimize>`
 command.
 
diff --git a/doc/src/fix_mdi_aimd.rst b/doc/src/fix_mdi_aimd.rst
deleted file mode 100644
index 7b87f369d7..0000000000
--- a/doc/src/fix_mdi_aimd.rst
+++ /dev/null
@@ -1,138 +0,0 @@
-.. index:: fix mdi/qm
-
-fix mdi/qm command
-======================
-
-Syntax
-""""""
-
-.. parsed-literal::
-
-   fix ID group-ID mdi/qm keyword
-
-* ID, group-ID are documented in :doc:`fix <fix>` command
-* mdi/qm = style name of this fix command
-* zero or more keyword/value pairs may be appended
-* keyword = *plugin* or *every* or *add*
-
-  .. parsed-literal::
-
-       *plugin* args = none 
-       *every* args = Nevery
-         Nevery = request values from server code once every Nevery steps
-       *add* args = *yes* or *no*
-         yes = add returned value from server code to LAMMPS quantities
-         no = do not add returned values to LAMMPS quantities
-
-Examples
-""""""""
-
-.. code-block:: LAMMPS
-
-   fix 1 all mdi/aimd
-   fix 1 all mdi/aimd plugin
-
-Description
-"""""""""""
-
-This command enables LAMMPS to act as a client with another server
-code that will compute the total energy, per-atom forces, and total
-virial for atom conformations and simulation box size/shapes that
-LAMMPS sends it.
-
-Typically the server code will be a quantum code, hence the name of
-the fix.  However this is not required, the server code could be
-another classical molecular dynamics code or LAMMPS itself.  The
-server code must support use of the `MDI Library
-<https://molssi-mdi.github.io/MDI_Library/html/index.html>`_ as
-explained below.
-
-Example use cases for this fix are the following (discussed further
-below):
-
-* perform an ab intitio MD (AIMD) simulation with quantum forces
-* perform an energy minimziation with quantum forces
-* perform a nudged elatic band (NEB) calculation with quantum forces
-* requests a QM calculation for a series of independent systems which LAMMPS reads or generates
-
-The code coupling performed by this command is done via the `MDI
-Library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_.
-LAMMPS runs as an MDI driver (client), and sends MDI commands to an
-external MDI engine code (server), e.g. a quantum code which has
-support for MDI.  See the :doc:`Howto mdi <Howto_mdi>` page for more
-information about how LAMMPS can operate as either an MDI driver or
-engine.
-
-The examples/mdi directory contains input scripts using this fix, with
-two instances of LAMMPS acting as both a driver and an engine
-(surrogate for a QM code).  The examples/mdi/README file explains how
-to launch two driver and engine codes so that they communicate using
-the MDI library via either MPI or sockets.  Any QM code that supports
-MDI could be used in place of LAMMPS acting as a QM surrogate.  See
-the :doc:`Howto mdi <Howto_mdi>` page for a current list (March 2022)
-of such QM codes.
-
-Engine codes can support MDI in either or both of two ways.  It can
-support being used as a stand-alone code, launched at the same time as
-LAMMPS.  Or it can support being used as a plugin library, which
-LAMMPS loads.  See the :doc:`mdi plugin <mdi>` command for how to
-trigger LAMMPS to load the plugin library.  The examples/mdi/README
-file explains both use cases: launching both the driver and engine as
-stand-alone codes or having the driver code load an engine as a plugin
-library.
-
-----------
-
-
-
-To use this fix with a plugin engine, you must specify the
-*plugin* keyword as the last argument, as illustrated above.
-
-
-----------
-
-----------
-
-This fix performs the timestepping portion of anAIMD simulation.
-Both LAMMPS and the engine code (QM or LAMMPS) should define the same
-system (simulation box, atoms and their types) in their respective
-input scripts.  LAMMPS then begins its timestepping.
-
-At the point in each timestep when LAMMPS needs the force on each
-atom, it communicates with the engine code.  It sends the current
-simulation box size and shape (if they change dynamically, e.g. during
-an NPT simulation), and the current atom coordinates.  The engine code
-computes quantum forces on each atom and returns them to LAMMPS.  If
-LAMMPS also needs the system energy and/or virial, it requests those
-values from the engine code as well.
-
-Restrictions
-""""""""""""
-
-This command is part of the MDI package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package
-<Build_package>` page for more info.
-
-Stored values by fix: energy, per-atoms forces, virial.
-
-
-
-To use LAMMPS as an MDI driver in conjunction with other MDI-enabled
-atomistic codes, the :doc:`units <units>` command should be used to
-specify *real* or *metal* units.  This will ensure the correct unit
-conversions between LAMMPS and MDI units.  The other code will also
-perform similar unit conversions into its preferred units.
-
-LAMMPS can also be used as an MDI driver in other unit choices it
-supports, e.g. *lj*, but then no unit conversion is performed.
-
-Related commands
-""""""""""""""""
-
-:doc:`mdi engine <mdi>`
-
-Default
-"""""""
-
-The default for the optional keywords is add = yes, every = 1.
-
diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
new file mode 100644
index 0000000000..c0d3d69932
--- /dev/null
+++ b/doc/src/fix_mdi_qm.rst
@@ -0,0 +1,232 @@
+.. index:: fix mdi/qm
+
+fix mdi/qm command
+======================
+
+Syntax
+""""""
+
+.. parsed-literal::
+
+   fix ID group-ID mdi/qm keyword
+
+* ID, group-ID are documented in :doc:`fix <fix>` command
+* mdi/qm = style name of this fix command
+* zero or more keyword/value pairs may be appended
+* keyword = *add* or *every*
+
+  .. parsed-literal::
+
+       *add* args = *yes* or *no*
+         yes = add returned value from server code to LAMMPS quantities
+         no = do not add returned values to LAMMPS quantities
+       *every* args = Nevery
+         Nevery = request values from server code once every Nevery steps
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   fix 1 all mdi/qm
+   fix 1 all mdi/qm add no every 100
+
+Description
+"""""""""""
+
+This command enables LAMMPS to act as a client with another server
+code that will compute the total energy, per-atom forces, and total
+virial for atom conformations and simulation box size/shapes that
+LAMMPS sends it.
+
+Typically the server code will be a quantum mechanics (QM) code, hence
+the name of the fix.  However this is not required, the server code
+could be another classical molecular dynamics code or LAMMPS itself.
+The server code must support use of the `MDI Library
+<https://molssi-mdi.github.io/MDI_Library/html/index.html>`_ as
+explained below.
+
+These are example use cases for this fix, discussed further below:
+
+* perform an ab intitio MD (AIMD) simulation with quantum forces
+* perform an energy minimziation with quantum forces
+* perform a nudged elatic band (NEB) calculation with quantum forces
+* perform a QM calculation for a series of independent systems which LAMMPS reads or generates
+
+The code coupling performed by this command is done via the `MDI
+Library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_.
+LAMMPS runs as an MDI driver (client), and sends MDI commands to an
+external MDI engine code (server), e.g. a QM code which has support
+for MDI.  See the :doc:`Howto mdi <Howto_mdi>` page for more
+information about how LAMMPS can operate as either an MDI driver or
+engine.
+
+The examples/mdi directory contains input scripts using this fix in
+the various use cases listed above.  In each case, two instances of
+LAMMPS are used, once as an MDI driver, once as an MDI engine
+(surrogate for a QM code).  The examples/mdi/README file explains how
+to launch two codes so that they communicate via the MDI library using
+either MPI or sockets.  Any QM code that supports MDI could be used in
+place of LAMMPS acting as a QM surrogate.  See the :doc:`Howto mdi
+<Howto_mdi>` page for a current list (March 2022) of such QM codes.
+
+Note that an engine code can support MDI in either or both of two
+modes.  It can be used as a stand-alone code, launched at the same
+time as LAMMPS.  Or it can be used as a plugin library, which LAMMPS
+loads.  See the :doc:`mdi plugin <mdi>` command for how to trigger
+LAMMPS to load a plugin library.  The examples/mdi/README file
+explains how to launch the two codes in either mode.
+
+----------
+
+The *add* keyword setting of *yes* or *no* determines whether the
+energy and forces returned by the QM code will be added to the LAMMPS
+internal energy and forces or not.  If the setting is *no* then the
+default :doc:`fix_modify energy <fix_modify>` and :doc:`fix_modify
+virial <fix_modify>` settings are also set to *no* and your input
+scripts should not set them to yes.  See more details on these
+fix_modify settings below.
+
+Whatever the setting for the *add* keyword, the QM energy, forces, and
+virial will be stored by the fix, so they can be accessed by other
+commands.  See details below.
+
+The *every* keyword determines how often the QM code will be invoked
+during a dynamics run with the current LAMMPS simulation box and
+configuration of atoms.  The QM code will be called once every
+*Nevery* timesteps.
+
+----------
+
+3 example use cases:
+
+(1) To run an ab initio MD (AIMD) dynamics simulation, or an energy
+minimization with QM forces, or a multi-replica NEB calculation, use
+*add yes* and *every 1* (the defaults).  This is so that every time
+LAMMPS needs energy and forces, the QM code will be invoked.
+
+Both LAMMPS and the QM code should define the same system (simulation
+box, atoms and their types) in their respective input scripts.  Note
+that on this scenario, it may not be necessary for LAMMPS to define a
+pair style or use a neighbor list.
+
+LAMMPS will then perform the timestepping for the simulation.  At the
+point in each timestep when LAMMPS needs the force on each atom, it
+communicates with the engine code.  It sends the current simulation
+box size and shape (if they change dynamically, e.g. during an NPT
+simulation), and the current atom coordinates.  The engine code
+computes quantum forces on each atom and returns them to LAMMPS.  If
+LAMMPS also needs the system energy and/or virial, it requests those
+values from the engine code as well.
+
+(2) To run dynamics with a LAMMPS interatomic potential, and evaluate
+the QM energy and forces once every 1000 steps, use *add no* and
+*every 1000*.  This could be useful for using an MD run to generate
+randomized configurations which then generate QM data for training a
+machine learning potential.  A :doc:`dump custom <dump>` command could
+be invoked every 1000 steps to dump the atom coordinates and QM forces
+to a file.  Likewise the QM energy could be output with the
+:doc:`thermo_style custom <thermo_style>` command.
+
+(3) To do a QM evaulation of energy and forces for a series of *N*
+independent systems (simulation box and atoms), use *add no* and
+*every 1*.  Write a LAMMPS input script which loops over the *N*
+systems.  See the :doc:`Howto multiple <Howto_multiple>` doc page for
+details on looping and removing old systems.  The series of systems
+could be initialized by reading them from data files with
+:doc:`read_data <read_data>` commands.  Or, for example, by using the
+:doc:`lattice <lattice>` , :doc:`create_atoms <create_atoms>`,
+:doc:`delete_atoms <deletea_atoms>`, and/or :doc:`displace_atoms
+random <displace_atoms>` commands to generate a series of different
+systems.  At the end of the loop perform :doc:`run 0 <run>`
+and :doc:`write_dump <write_dump>` commands to invoke the QM code
+and output the QM energy and forces.  As in (2) this be useful
+to generate QM data for training a machine learning potential.
+
+----------
+
+Restart, fix_modify, output, run start/stop, minimize info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
+
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy computed by the QM code to the
+global potential energy of the system as part of :doc:`thermodynamic
+output <thermo_style>`.  The default setting for this fix is
+:doc:`fix_modify energy yes <fix_modify>`, unless the *add* keyword is
+set to *no*, in which case the default setting is *no*.
+
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution computed by the QM code to the global
+pressure of the system as part of :doc:`thermodynamic output
+<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
+virial yes <fix_modify>`, unless the *add* keyword is set to *no*, in
+which case the default setting is *no*.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the energy
+returned by the QM code.  The scalar value calculated by this fix is
+"extensive".
+
+This fix also computes a global vector with of length 6 which contains
+the symmetric virial tensor values returned by the QM code.  It can
+likewise be accessed by various :doc:`output commands <Howto_output>`.
+
+The ordering of values in the symmetric virial tensor is as follows:
+vxx, vyy, vzz, vxy, vxz, vyz.  The values will be in pressure
+:doc:`units <units>`.
+
+This fix also computes a peratom array with 3 columns which contains
+the peratom forces returned by the QM code.  It can likewise be
+accessed by various :doc:`output commands <Howto_output>`.
+
+No parameter of this fix can be used with the *start/stop* keywords of
+the :doc:`run <run>` command.
+
+Assuming the *add* keyword is set to *yes* (the default), the forces
+computed by the QM code are used during an energy minimization,
+invoked by the :doc:`minimize <minimize>` command.
+
+.. note::
+
+   If you want the potential energy associated with the QM forces to
+   be included in the total potential energy of the system (the
+   quantity being minimized), you MUST not disable the
+   :doc:`fix_modify <fix_modify>` *energy* option for this fix, which
+   means the *add* keyword should also be set to *yes* (the default).
+
+
+Restrictions
+""""""""""""
+
+This command is part of the MDI package.  It is only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
+
+The QM code does not currently compute and return per-atom energy or
+per-atom virial contributions.  So they will not show up as part of
+the calculations performed by the :doc:`compute pe/atom
+<compute_pe_atom>` or :doc:`compute stress/atom <compute_stress_atom>`
+commands.
+
+To use LAMMPS as an MDI driver in conjunction with other MDI-enabled
+codes (MD or QM codes), the :doc:`units <units>` command should be
+used to specify *real* or *metal* units.  This will ensure the correct
+unit conversions between LAMMPS and MDI units.  The other code will
+also perform similar unit conversions into its preferred units.
+
+LAMMPS can also be used as an MDI driver in other unit choices it
+supports, e.g. *lj*, but then no unit conversion is performed.
+
+Related commands
+""""""""""""""""
+
+:doc:`mdi plugin <mdi>`, :doc:`mdi engine <mdi>`
+
+Default
+"""""""
+
+The default for the optional keywords is add = yes, every = 1.
+
diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst
index 3a6f0234fc..73e245697e 100644
--- a/doc/src/mdi.rst
+++ b/doc/src/mdi.rst
@@ -270,7 +270,7 @@ The *command* keyword is required.  It specifies a LAMMPS input script
 command (as a single argument in quotes if it is multiple words).
 Once the plugin library is launched, LAMMPS will execute this command.
 Other previously-defined commands in the input script, such as the
-:doc:`fix mdi/aimd <fix_mdi_aimd>` command, should perform MDI
+:doc:`fix mdi/qm <fix_mdi_qm>` command, should perform MDI
 communication with the engine, while the specified *command* executes.
 Note that if *command* is an :doc:`include <include>` command, then it
 could specify a filename with multiple LAMMPS commands.
@@ -304,7 +304,7 @@ supports, e.g. *lj*, but then no unit conversion is performed.
 Related commands
 """"""""""""""""
 
-:doc:`fix mdi/aimd <fix_mdi_aimd>`
+:doc:`fix mdi/qm <fix_mdi_qm>`
 
 Default
 """""""
diff --git a/src/MDI/fix_mdi_aimd.cpp b/src/MDI/fix_mdi_qm.cpp
similarity index 86%
rename from src/MDI/fix_mdi_aimd.cpp
rename to src/MDI/fix_mdi_qm.cpp
index c878d183d3..2f38864198 100644
--- a/src/MDI/fix_mdi_aimd.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "fix_mdi_aimd.h"
+#include "fix_mdi_qm.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
@@ -27,10 +27,8 @@ enum { NATIVE, REAL, METAL };    // LAMMPS units which MDI supports
 
 /* ---------------------------------------------------------------------- */
 
-FixMDIAimd::FixMDIAimd(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
+FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
-  if (narg != 3) error->all(FLERR, "Illegal fix mdi/aimd command");
-
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
@@ -40,8 +38,8 @@ FixMDIAimd::FixMDIAimd(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
   // check requirements for LAMMPS to work with MDI as an engine
 
-  if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs");
-
+  if (atom->tag_enable == 0) 
+    error->all(FLERR, "Cannot use MDI engine without atom IDs");
   if (atom->natoms && atom->tag_consecutive() == 0)
     error->all(FLERR, "MDI engine requires consecutive atom IDs");
 
@@ -50,7 +48,28 @@ FixMDIAimd::FixMDIAimd(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   int role;
   MDI_Get_role(&role);
   if (role != MDI_DRIVER)
-    error->all(FLERR, "Must invoke LAMMPS as an MDI driver to use fix mdi/aimd");
+    error->all(FLERR, "Must invoke LAMMPS as an MDI driver to use fix mdi/qm");
+
+  // optional args
+
+  addflag = 1;
+  every = 1;
+
+  int iarg = 3;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"add") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg],"yes") == 0) addflag = 1;
+      else if (strcmp(arg[iarg],"no") == 0) addflag = 0;
+      else error->all(FLERR,"Illegal fix mdi/qm command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"every") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
+      every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      if (every < 0) error->all(FLERR,"Illegal fix mdi/qm command");
+      iarg += 2;
+    } else error->all(FLERR,"Illegal fix mdi/qm command");
+  }
 
   // mdicomm will be one-time initialized in init()
   // cannot be done here for a plugin library, b/c mdi plugin command is later
@@ -78,7 +97,7 @@ FixMDIAimd::FixMDIAimd(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
 /* ---------------------------------------------------------------------- */
 
-FixMDIAimd::~FixMDIAimd()
+FixMDIQM::~FixMDIQM()
 {
   // send exit command to engine if it is a stand-alone code
   // for plugin, this happens in MDIPlugin::plugin_wrapper()
@@ -96,7 +115,7 @@ FixMDIAimd::~FixMDIAimd()
 
 /* ---------------------------------------------------------------------- */
 
-int FixMDIAimd::setmask()
+int FixMDIQM::setmask()
 {
   int mask = 0;
   mask |= PRE_REVERSE;
@@ -107,7 +126,7 @@ int FixMDIAimd::setmask()
 
 /* ---------------------------------------------------------------------- */
 
-void FixMDIAimd::init()
+void FixMDIQM::init()
 {
   if (mdicomm != MDI_COMM_NULL) return;
 
@@ -120,25 +139,27 @@ void FixMDIAimd::init()
   if (mdicomm == MDI_COMM_NULL) {
     plugin = 0;
     MDI_Accept_communicator(&mdicomm);
-    if (mdicomm == MDI_COMM_NULL) error->all(FLERR, "MDI unable to connect to stand-alone engine");
+    if (mdicomm == MDI_COMM_NULL) 
+      error->all(FLERR, "MDI unable to connect to stand-alone engine");
   } else {
     plugin = 1;
     int method;
     MDI_Get_method(&method, mdicomm);
-    if (method != MDI_PLUGIN) error->all(FLERR, "MDI internal error for plugin engine");
+    if (method != MDI_PLUGIN) 
+      error->all(FLERR, "MDI internal error for plugin engine");
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixMDIAimd::setup(int vflag)
+void FixMDIQM::setup(int vflag)
 {
   post_force(vflag);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixMDIAimd::setup_pre_reverse(int eflag, int vflag)
+void FixMDIQM::setup_pre_reverse(int eflag, int vflag)
 {
   pre_reverse(eflag, vflag);
 }
@@ -147,14 +168,14 @@ void FixMDIAimd::setup_pre_reverse(int eflag, int vflag)
    store eflag, so can use it in post_force to request energy
 ------------------------------------------------------------------------- */
 
-void FixMDIAimd::pre_reverse(int eflag, int /*vflag*/)
+void FixMDIQM::pre_reverse(int eflag, int /*vflag*/)
 {
   eflag_caller = eflag;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixMDIAimd::post_force(int vflag)
+void FixMDIQM::post_force(int vflag)
 {
   int ilocal, ierr;
   double cell[9];
@@ -266,7 +287,7 @@ void FixMDIAimd::post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixMDIAimd::min_post_force(int vflag)
+void FixMDIQM::min_post_force(int vflag)
 {
   post_force(vflag);
 }
@@ -275,7 +296,7 @@ void FixMDIAimd::min_post_force(int vflag)
    energy from MDI engine
 ------------------------------------------------------------------------- */
 
-double FixMDIAimd::compute_scalar()
+double FixMDIQM::compute_scalar()
 {
   return engine_energy;
 }
@@ -284,12 +305,12 @@ double FixMDIAimd::compute_scalar()
    reallocate storage for all atoms if necessary
 ------------------------------------------------------------------------- */
 
-void FixMDIAimd::reallocate()
+void FixMDIQM::reallocate()
 {
   if (atom->natoms <= maxbuf) return;
 
   if (3 * atom->natoms > MAXSMALLINT)
-    error->all(FLERR, "Natoms too large to use with fix mdi/aimd");
+    error->all(FLERR, "Natoms too large to use with fix mdi/qm");
 
   maxbuf = atom->natoms;
 
@@ -304,7 +325,7 @@ void FixMDIAimd::reallocate()
    MDI to/from LAMMPS conversion factors
 ------------------------------------------------------------------------- */
 
-void FixMDIAimd::unit_conversions()
+void FixMDIQM::unit_conversions()
 {
   double angstrom_to_bohr, kelvin_to_hartree, ev_to_hartree, second_to_aut;
 
diff --git a/src/MDI/fix_mdi_aimd.h b/src/MDI/fix_mdi_qm.h
similarity index 89%
rename from src/MDI/fix_mdi_aimd.h
rename to src/MDI/fix_mdi_qm.h
index cdb7977c37..88b6a3cd8c 100644
--- a/src/MDI/fix_mdi_aimd.h
+++ b/src/MDI/fix_mdi_qm.h
@@ -13,22 +13,22 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(mdi/aimd,FixMDIAimd);
+FixStyle(mdi/qm,FixMDIQM);
 // clang-format on
 #else
 
-#ifndef LMP_FIX_MDI_AIMD_H
-#define LMP_FIX_MDI_AIMD_H
+#ifndef LMP_FIX_MDI_QM_H
+#define LMP_FIX_MDI_QM_H
 
 #include "fix.h"
 #include <mdi.h>
 
 namespace LAMMPS_NS {
 
-class FixMDIAimd : public Fix {
+class FixMDIQM : public Fix {
  public:
-  FixMDIAimd(class LAMMPS *, int, char **);
-  ~FixMDIAimd();
+  FixMDIQM(class LAMMPS *, int, char **);
+  ~FixMDIQM();
   int setmask();
 
   void init();

From c53e53d701ece2c8a66339cb43f1f5046c355b30 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 13 Jun 2022 17:47:20 -0400
Subject: [PATCH 344/585] must set `suffix` variable only when suffixflag is
 true

---
 lib/latte/Install.py | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/lib/latte/Install.py b/lib/latte/Install.py
index 94879ff4a0..2e8f9bee8d 100644
--- a/lib/latte/Install.py
+++ b/lib/latte/Install.py
@@ -71,7 +71,8 @@ buildflag = args.build
 pathflag = args.path is not None
 version = args.version
 suffixflag = args.machine is not None
-suffix = args.machine
+if suffixflag:
+  suffix = args.machine
 
 if pathflag:
   lattedir = args.path
@@ -132,8 +133,6 @@ os.symlink(os.path.join(lattedir, 'src', 'latte_c_bind.o'), 'filelink.o')
 # copy Makefile.lammps.suffix to Makefile.lammps
 
 if suffixflag or not os.path.exists("Makefile.lammps"):
-  if suffix is None:
-    suffix = 'gfortran'
   print("Creating Makefile.lammps")
   if os.path.exists("Makefile.lammps.%s" % suffix):
     shutil.copyfile("Makefile.lammps.%s" % suffix, 'Makefile.lammps')

From 0f5ae6d48c2a55ffbd097175c16303da23cd6f57 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 13 Jun 2022 22:00:36 -0400
Subject: [PATCH 345/585] remove references to "plugin" options from fix
 mdi/aimd

---
 doc/src/fix_mdi_aimd.rst | 10 ----------
 1 file changed, 10 deletions(-)

diff --git a/doc/src/fix_mdi_aimd.rst b/doc/src/fix_mdi_aimd.rst
index 64bc4a3d6a..9ab2a933ed 100644
--- a/doc/src/fix_mdi_aimd.rst
+++ b/doc/src/fix_mdi_aimd.rst
@@ -12,7 +12,6 @@ Syntax
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * mdi/aimd = style name of this fix command
-* optional keyword = *plugin*
 
 Examples
 """"""""
@@ -20,7 +19,6 @@ Examples
 .. code-block:: LAMMPS
 
    fix 1 all mdi/aimd
-   fix 1 all mdi/aimd plugin
 
 Description
 """""""""""
@@ -53,14 +51,6 @@ same time as LAMMPS, or as a plugin library.  See the :doc:`mdi plugin
 Again, the examples/mdi/README file explains how to launch both driver
 and engine codes so that engine is used in plugin mode.
 
-To use this fix with a plugin engine, you must specify the
-*plugin* keyword as the last argument, as illustrated above.
-
-.. note::
-
-   As of April 2022, the *plugin* keyword is needed.  In a future
-   version of the MDI library it will no longer be necessary.
-
 ----------
 
 This fix performs the timestepping portion of an AIMD simulation.

From ea48dd30199436b3b230a806b89c26cd9653c1ad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 13 Jun 2022 22:01:30 -0400
Subject: [PATCH 346/585] avoid file pointer leakage in dump reader base class.

---
 src/reader.cpp | 6 ++++++
 src/reader.h   | 1 +
 2 files changed, 7 insertions(+)

diff --git a/src/reader.cpp b/src/reader.cpp
index c7b99260e7..025445ca24 100644
--- a/src/reader.cpp
+++ b/src/reader.cpp
@@ -28,6 +28,12 @@ Reader::Reader(LAMMPS *lmp) : Pointers(lmp)
   compressed = false;
 }
 
+// avoid resource leak
+Reader::~Reader()
+{
+  if (fp != nullptr) close_file();
+}
+
 /* ----------------------------------------------------------------------
    try to open given file
    generic version for ASCII files with optional compression or for native binary dumps
diff --git a/src/reader.h b/src/reader.h
index 93f9197b7a..753b6956f7 100644
--- a/src/reader.h
+++ b/src/reader.h
@@ -23,6 +23,7 @@ namespace LAMMPS_NS {
 class Reader : protected Pointers {
  public:
   Reader(class LAMMPS *);
+  ~Reader() override;
 
   virtual void settings(int, char **);
 

From 423c511d7a4f4d2d5830bf2bfd1a9184df90ff1e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 13 Jun 2022 22:10:43 -0400
Subject: [PATCH 347/585] use explicit scoping in destructor

---
 src/REAXFF/fix_acks2_reaxff.cpp | 4 ++--
 src/REAXFF/fix_qeq_reaxff.cpp   | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/REAXFF/fix_acks2_reaxff.cpp b/src/REAXFF/fix_acks2_reaxff.cpp
index bd93dec0b7..be71bc761f 100644
--- a/src/REAXFF/fix_acks2_reaxff.cpp
+++ b/src/REAXFF/fix_acks2_reaxff.cpp
@@ -94,8 +94,8 @@ FixACKS2ReaxFF::~FixACKS2ReaxFF()
   memory->destroy(s_hist_X);
   memory->destroy(s_hist_last);
 
-  deallocate_storage();
-  deallocate_matrix();
+  FixACKS2ReaxFF::deallocate_storage();
+  FixACKS2ReaxFF::deallocate_matrix();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp
index aeeee7b71a..1b9d33c3d5 100644
--- a/src/REAXFF/fix_qeq_reaxff.cpp
+++ b/src/REAXFF/fix_qeq_reaxff.cpp
@@ -163,7 +163,7 @@ FixQEqReaxFF::~FixQEqReaxFF()
   memory->destroy(t_hist);
 
   FixQEqReaxFF::deallocate_storage();
-  deallocate_matrix();
+  FixQEqReaxFF::deallocate_matrix();
 
   memory->destroy(shld);
 

From 26dcb649bbe6e36575e80e26b9a79db42794afdb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 13 Jun 2022 22:10:51 -0400
Subject: [PATCH 348/585] remove redundant check

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

diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index 7b3929db62..d316644e15 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -73,7 +73,6 @@ void CreateBonds::command(int narg, char **arg)
     iarg = 6;
   } else if (strcmp(arg[0], "single/bond") == 0) {
     style = SBOND;
-    if (narg < 4) error->all(FLERR, "Illegal create_bonds command");
     btype = utils::inumeric(FLERR, arg[1], false, lmp);
     batom1 = utils::tnumeric(FLERR, arg[2], false, lmp);
     batom2 = utils::tnumeric(FLERR, arg[3], false, lmp);

From 716a012dbe9d449501815be9cd1b97f50795a264 Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jrgiss05@gmail.com>
Date: Tue, 14 Jun 2022 00:51:53 -0400
Subject: [PATCH 349/585] add keyword for 'delete species list' option

also add check that only one sub-keyword is used
---
 src/REAXFF/fix_reaxff_species.cpp | 20 ++++++++++++--------
 src/REAXFF/fix_reaxff_species.h   |  2 +-
 2 files changed, 13 insertions(+), 9 deletions(-)

diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index 9f39afd793..4b84a85236 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -148,7 +148,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
   eletype = nullptr;
   ele = filepos = filedel = nullptr;
   eleflag = posflag = padflag = 0;
-  delflag = masslimitflag = 0;
+  delflag = specieslistflag = masslimitflag = 0;
 
   singlepos_opened = multipos_opened = del_opened = 0;
   multipos = 0;
@@ -188,7 +188,6 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
       // delete species
     } else if (strcmp(arg[iarg],"delete") == 0) {
       delflag = 1;
-
       filedel = new char[255];
       strcpy(filedel,arg[iarg+1]);
       if (me == 0) {
@@ -199,17 +198,19 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
       del_opened = 1;
 
       if (strcmp(arg[iarg+2],"masslimit") == 0) {
+        if (iarg+5 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
         masslimitflag = 1;
         massmin = atof(arg[iarg+3]);
         massmax = atof(arg[iarg+4]);
         iarg += 5;
-      } else {
-        ndelspec = atoi(arg[iarg+2]);
-        if (iarg+ndelspec+3 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
+      } else if (strcmp(arg[iarg+2],"specieslist") == 0) {
+        specieslistflag = 1;
+        ndelspec = atoi(arg[iarg+3]);
+        if (iarg+ndelspec+4 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
 
         del_species.resize(ndelspec);
         for (int i = 0; i < ndelspec; i ++)
-          del_species[i] = arg[iarg+3+i];
+          del_species[i] = arg[iarg+4+i];
 
         if (me == 0) {
           fprintf(fdel,"Timestep");
@@ -217,9 +218,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
             fprintf(fdel,"\t%s",del_species[i].c_str());
           fprintf(fdel,"\n");
           fflush(fdel);
-        }
+        } else error->all(FLERR, "Illegal fix reaxff/species command");
 
-        iarg += ndelspec + 3;
+        iarg += ndelspec + 4;
       }
 
       // position of molecules
@@ -255,6 +256,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
     if (ntypes > 3) ele[3] = 'N';
   }
 
+  if (delflag && specieslistflag && masslimitflag)
+    error->all(FLERR, "Illegal fix reaxff/species command");
+
   vector_nmole = 0;
   vector_nspec = 0;
 }
diff --git a/src/REAXFF/fix_reaxff_species.h b/src/REAXFF/fix_reaxff_species.h
index 64d408ed24..e272ff7d6c 100644
--- a/src/REAXFF/fix_reaxff_species.h
+++ b/src/REAXFF/fix_reaxff_species.h
@@ -59,7 +59,7 @@ class FixReaxFFSpecies : public Fix {
 
   FILE *fp, *pos, *fdel;
   int eleflag, posflag, multipos, padflag, setupflag;
-  int delflag, masslimitflag;
+  int delflag, specieslistflag, masslimitflag;
   double massmin, massmax;
   int singlepos_opened, multipos_opened, del_opened;
   char *ele, **eletype, *filepos, *filedel;

From fbf9f62eef63eb5cf0ef359a3fb280a46d3c8660 Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jrgiss05@gmail.com>
Date: Tue, 14 Jun 2022 01:18:46 -0400
Subject: [PATCH 350/585] add credits

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

diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index 4b84a85236..5325086ef9 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -14,6 +14,7 @@
 /* ----------------------------------------------------------------------
    Contributing authors: Ray Shan (Sandia, tnshan@sandia.gov)
                          Oleg Sergeev (VNIIA, sergeev@vniia.ru)
+                         Jacob Gissinger (NASA, jacob.r.gissinger@gmail.com), 'delete' keyword
 ------------------------------------------------------------------------- */
 
 #include "fix_reaxff_species.h"

From f423c32f42def47cec706fa689373fc7d7bcd204 Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jrgiss05@gmail.com>
Date: Tue, 14 Jun 2022 01:23:36 -0400
Subject: [PATCH 351/585] reaxff delete species docs

---
 doc/src/fix_reaxff_species.rst | 35 +++++++++++++++++++++++++++++++++-
 1 file changed, 34 insertions(+), 1 deletion(-)

diff --git a/doc/src/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst
index a652777ba7..208ee31009 100644
--- a/doc/src/fix_reaxff_species.rst
+++ b/doc/src/fix_reaxff_species.rst
@@ -20,7 +20,7 @@ Syntax
 * Nfreq = calculate average bond-order every this many timesteps
 * filename = name of output file
 * zero or more keyword/value pairs may be appended
-* keyword = *cutoff* or *element* or *position*
+* keyword = *cutoff* or *element* or *position* or *delete*
 
   .. parsed-literal::
 
@@ -31,6 +31,14 @@ Syntax
        *position* value = posfreq filepos
          posfreq = write position files every this many timestep
          filepos = name of position output file
+       *delete* value = filedel keyword value
+         filedel = name of delete species output file
+         keyword = *specieslist* or *masslimit*
+           *specieslist* value = Nspecies Species1 Species2 ...
+             Nspecies = number of species in list
+           *masslimit* value = massmin massmax
+             massmin = minimum molecular weight of species to delete
+             massmax = maximum molecular weight of species to delete
 
 Examples
 """"""""
@@ -40,6 +48,7 @@ Examples
    fix 1 all reaxff/species 10 10 100 species.out
    fix 1 all reaxff/species 1 2 20 species.out cutoff 1 1 0.40 cutoff 1 2 0.55
    fix 1 all reaxff/species 1 100 100 species.out element Au O H position 1000 AuOH.pos
+   fix 1 all reaxff/species 1 100 100 species.out delete species.del masslimit 0 50
 
 Description
 """""""""""
@@ -104,6 +113,30 @@ character appears in *filepos*, then one file per snapshot is written
 at *posfreq* and the "\*" character is replaced with the timestep
 value.  For example, AuO.pos.\* becomes AuO.pos.0, AuO.pos.1000, etc.
 
+The optional keyword *delete* enables the periodic removal of
+molecules from the system.  Criteria for deletion can be either a list
+of specific chemical formulae or a range of molecular weights.
+Molecules are deleted every *Nfreq* timesteps, and bond connectivity
+is determined using the *Nevery* and *Nrepeat* keywords.  The
+*filedel* argument is the name of the output file that records the
+species that are removed from the system.  The *specieslist* keyword
+permits specific chemical species to be deleted.  The *Nspecies*
+argument specifies how many species are eligible for deletion and is
+followed by a list of chemical formulae, whose strings are compared to
+species identified by this fix.  For example, "specieslist 2 CO CO2"
+deletes molecules that are identified as "CO" and "CO2" in the species
+output file.  When using the *specieslist* keyword, the *filedel* file
+has the following format: the first line lists the chemical formulae
+eligible for deletion, and each additional line contains the timestep
+on which a molecule deletion occurs and the number of each species
+deleted on that timestep.  The *masslimit* keyword permits deletion of
+molecules with molecular weights between *massmin* and *massmax*.
+When using the *masslimit* keyword, each line of the *filedel* file
+contains the timestep on which deletions occurs, followed by how many
+of each species are deleted (with quantities preceding chemical
+formulae).  The *specieslist* and *masslimit* keywords cannot both be
+used in the same *reaxff/species* fix.
+
 ----------
 
 The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what

From 7a64d1358e25e13f9b5419636346ab00493ba66a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jun 2022 10:36:11 -0400
Subject: [PATCH 352/585] remove unused module

---
 python/makewheel.py | 2 +-
 python/setup.py     | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/python/makewheel.py b/python/makewheel.py
index 64ecbe2464..a5b683aa63 100644
--- a/python/makewheel.py
+++ b/python/makewheel.py
@@ -1,6 +1,6 @@
 #!/usr/bin/env python
 
-import sys,os,shutil
+import sys,os
 
 # find python script to activate the virtual environment and source it
 if sys.platform == 'win32':
diff --git a/python/setup.py b/python/setup.py
index 0097e3d596..7794119930 100644
--- a/python/setup.py
+++ b/python/setup.py
@@ -3,7 +3,7 @@
 from setuptools import setup
 from setuptools.dist import Distribution
 from sys import version_info
-import os,time,shutil
+import os,time
 LAMMPS_PYTHON_DIR = os.path.dirname(os.path.realpath(__file__))
 LAMMPS_DIR = os.path.dirname(LAMMPS_PYTHON_DIR)
 LAMMPS_SOURCE_DIR = os.path.join(LAMMPS_DIR, 'src')
@@ -24,7 +24,7 @@ def get_lammps_version():
 
 class BinaryDistribution(Distribution):
     """Wrapper to enforce creating a binary package"""
-    def has_ext_modules(foo):
+    def has_ext_modules(self):
         return True
 
 if version_info.major >= 3:

From 6abb316dbad9e5c6298d8ae4e4a165a4ad25b765 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jun 2022 10:36:21 -0400
Subject: [PATCH 353/585] avoid resource leak

---
 src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp
index f5ccb15eac..7a36cdfc5c 100644
--- a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp
+++ b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp
@@ -44,7 +44,7 @@ static const double sqrt_2_inv = std::sqrt(0.5);
 /* ---------------------------------------------------------------------- */
 
 PairSDPDTaitwaterIsothermal::PairSDPDTaitwaterIsothermal (LAMMPS *lmp)
-: Pair (lmp) {
+: Pair (lmp), random(nullptr) {
   restartinfo = 0;
   single_enable =0;
 }
@@ -61,6 +61,7 @@ PairSDPDTaitwaterIsothermal::~PairSDPDTaitwaterIsothermal () {
     memory->destroy (soundspeed);
     memory->destroy (B);
   }
+  delete random;
 }
 
 /* ---------------------------------------------------------------------- */

From 2028c68becd9290dde3da700a7548521f7296233 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jun 2022 10:45:05 -0400
Subject: [PATCH 354/585] remove unused imports

---
 .../ELASTIC_T/BORN_MATRIX/Argon/Analytical/compute_born.py   | 1 -
 examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/compute_born.py | 1 -
 examples/mdi/aimd_driver.py                                  | 5 ++---
 lib/install_helpers.py                                       | 2 +-
 4 files changed, 3 insertions(+), 6 deletions(-)

diff --git a/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/compute_born.py b/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/compute_born.py
index 0f3265faeb..88cc8dcca2 100644
--- a/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/compute_born.py
+++ b/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/compute_born.py
@@ -1,7 +1,6 @@
 #!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 
-import sys
 import numpy as np
 
 def reduce_Born(Cf):
diff --git a/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/compute_born.py b/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/compute_born.py
index 0f3265faeb..88cc8dcca2 100644
--- a/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/compute_born.py
+++ b/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/compute_born.py
@@ -1,7 +1,6 @@
 #!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 
-import sys
 import numpy as np
 
 def reduce_Born(Cf):
diff --git a/examples/mdi/aimd_driver.py b/examples/mdi/aimd_driver.py
index 2d8fe10c1a..ee493ea31e 100644
--- a/examples/mdi/aimd_driver.py
+++ b/examples/mdi/aimd_driver.py
@@ -26,7 +26,7 @@
 #   -nsteps 5
 #     number of timesteps, default = 5
 
-import sys,math,random
+import sys
 import mdi
 import numpy as np
 from mpi4py import MPI
@@ -42,10 +42,9 @@ def error(txt=None):
 def perform_aimd(world,mm_comm,qm_comm):
 
   me = world.Get_rank()
-  nprocs = world.Get_size()
 
   # receive number of atoms from the MM engine
-  
+
   mdi.MDI_Send_command("<NATOMS",mm_comm)
   natoms = mdi.MDI_Recv(1,mdi.MDI_INT,mm_comm)
   natoms = world.bcast(natoms,root=0)
diff --git a/lib/install_helpers.py b/lib/install_helpers.py
index 7990463736..e1ebd1cde7 100644
--- a/lib/install_helpers.py
+++ b/lib/install_helpers.py
@@ -1,4 +1,4 @@
-import hashlib,os,subprocess,sys
+import hashlib,os,subprocess
 
 # try to auto-detect the maximum number of available CPUs
 def get_cpus():

From 35a48f273b0fa84239c4f66569859790f1eaade2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jun 2022 10:45:31 -0400
Subject: [PATCH 355/585] rename local variable shadowing a global one

---
 src/REAXFF/fix_qeq_reaxff.cpp | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp
index 1b9d33c3d5..48e93f682a 100644
--- a/src/REAXFF/fix_qeq_reaxff.cpp
+++ b/src/REAXFF/fix_qeq_reaxff.cpp
@@ -640,7 +640,7 @@ void FixQEqReaxFF::compute_H()
   int jnum;
   int i, j, ii, jj, flag;
   double dx, dy, dz, r_sqr;
-  const double SMALL = 0.0001;
+  constexpr double EPSILON = 0.0001;
 
   int *type = atom->type;
   tagint *tag = atom->tag;
@@ -671,10 +671,10 @@ void FixQEqReaxFF::compute_H()
           if (j < atom->nlocal) flag = 1;
           else if (tag[i] < tag[j]) flag = 1;
           else if (tag[i] == tag[j]) {
-            if (dz > SMALL) flag = 1;
-            else if (fabs(dz) < SMALL) {
-              if (dy > SMALL) flag = 1;
-              else if (fabs(dy) < SMALL && dx > SMALL)
+            if (dz > EPSILON) flag = 1;
+            else if (fabs(dz) < EPSILON) {
+              if (dy > EPSILON) flag = 1;
+              else if (fabs(dy) < EPSILON && dx > EPSILON)
                 flag = 1;
             }
           }

From 34863c6c97ed8e88d4fe19d5c5aa36192cb398ca Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 14 Jun 2022 10:14:36 -0600
Subject: [PATCH 356/585] updates to fix_mdi_qm for multiple sims

---
 doc/src/fix_mdi_qm.rst |  68 ++++----
 src/MDI/fix_mdi_qm.cpp | 341 +++++++++++++++++++++++++++--------------
 src/MDI/fix_mdi_qm.h   |  18 ++-
 src/MDI/mdi_engine.cpp |  40 ++---
 src/MDI/mdi_plugin.cpp |   1 -
 5 files changed, 297 insertions(+), 171 deletions(-)

diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
index c0d3d69932..5c66ac2639 100644
--- a/doc/src/fix_mdi_qm.rst
+++ b/doc/src/fix_mdi_qm.rst
@@ -13,10 +13,13 @@ Syntax
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * mdi/qm = style name of this fix command
 * zero or more keyword/value pairs may be appended
-* keyword = *add* or *every*
+* keyword = *virial* or *add* or *every*
 
   .. parsed-literal::
 
+       *virial* args = *yes* or *no*
+         yes = request virial tensor from server code
+         no = do not request virial tensor from server code
        *add* args = *yes* or *no*
          yes = add returned value from server code to LAMMPS quantities
          no = do not add returned values to LAMMPS quantities
@@ -29,6 +32,7 @@ Examples
 .. code-block:: LAMMPS
 
    fix 1 all mdi/qm
+   fix 1 all mdi/qm virial yes
    fix 1 all mdi/qm add no every 100
 
 Description
@@ -79,13 +83,17 @@ explains how to launch the two codes in either mode.
 
 ----------
 
+The *virial* keyword setting of yes or no determines whether
+LAMMPS will request the QM code to also compute and return
+a 6-element symmetric virial tensor for the system.
+
 The *add* keyword setting of *yes* or *no* determines whether the
-energy and forces returned by the QM code will be added to the LAMMPS
-internal energy and forces or not.  If the setting is *no* then the
-default :doc:`fix_modify energy <fix_modify>` and :doc:`fix_modify
-virial <fix_modify>` settings are also set to *no* and your input
-scripts should not set them to yes.  See more details on these
-fix_modify settings below.
+energy and forces and virial returned by the QM code will be added to
+the LAMMPS internal energy and forces and virial or not.  If the
+setting is *no* then the default :doc:`fix_modify energy <fix_modify>`
+and :doc:`fix_modify virial <fix_modify>` settings are also set to
+*no* and your input scripts should not set them to yes.  See more
+details on these fix_modify settings below.
 
 Whatever the setting for the *add* keyword, the QM energy, forces, and
 virial will be stored by the fix, so they can be accessed by other
@@ -103,30 +111,36 @@ configuration of atoms.  The QM code will be called once every
 (1) To run an ab initio MD (AIMD) dynamics simulation, or an energy
 minimization with QM forces, or a multi-replica NEB calculation, use
 *add yes* and *every 1* (the defaults).  This is so that every time
-LAMMPS needs energy and forces, the QM code will be invoked.
+LAMMPS needs energy and forces, the QM code will be invoked.  
 
 Both LAMMPS and the QM code should define the same system (simulation
 box, atoms and their types) in their respective input scripts.  Note
 that on this scenario, it may not be necessary for LAMMPS to define a
 pair style or use a neighbor list.
 
-LAMMPS will then perform the timestepping for the simulation.  At the
-point in each timestep when LAMMPS needs the force on each atom, it
-communicates with the engine code.  It sends the current simulation
-box size and shape (if they change dynamically, e.g. during an NPT
-simulation), and the current atom coordinates.  The engine code
-computes quantum forces on each atom and returns them to LAMMPS.  If
-LAMMPS also needs the system energy and/or virial, it requests those
-values from the engine code as well.
+LAMMPS will then perform the timestepping or minimization iterations
+for the simulation.  At the point in each timestep or iteration when
+LAMMPS needs the force on each atom, it communicates with the engine
+code.  It sends the current simulation box size and shape (if they
+change dynamically, e.g. during an NPT simulation), and the current
+atom coordinates.  The engine code computes quantum forces on each
+atom and the total energy of the system and returns them to LAMMPS.
+
+Note that if the AIMD simulation is an NPT or NPH model, or the energy
+minimization includesf :doc:`fix box relax <fix_box_relaxq>` to
+equilibrate the box size/shape, then LAMMPS computes a pressure.  This
+means the *virial* keyword should be set to *yes* so that the QM
+contribution to the pressure can be included.
 
 (2) To run dynamics with a LAMMPS interatomic potential, and evaluate
 the QM energy and forces once every 1000 steps, use *add no* and
 *every 1000*.  This could be useful for using an MD run to generate
-randomized configurations which then generate QM data for training a
-machine learning potential.  A :doc:`dump custom <dump>` command could
-be invoked every 1000 steps to dump the atom coordinates and QM forces
-to a file.  Likewise the QM energy could be output with the
-:doc:`thermo_style custom <thermo_style>` command.
+randomized configurations which are then passed to the QM code to
+produce training data for a machine learning potential.  A :doc:`dump
+custom <dump>` command could be invoked every 1000 steps to dump the
+atom coordinates and QM forces to a file.  Likewise the QM energy and
+virial could be output with the :doc:`thermo_style custom
+<thermo_style>` command.
 
 (3) To do a QM evaulation of energy and forces for a series of *N*
 independent systems (simulation box and atoms), use *add no* and
@@ -138,10 +152,10 @@ could be initialized by reading them from data files with
 :doc:`lattice <lattice>` , :doc:`create_atoms <create_atoms>`,
 :doc:`delete_atoms <deletea_atoms>`, and/or :doc:`displace_atoms
 random <displace_atoms>` commands to generate a series of different
-systems.  At the end of the loop perform :doc:`run 0 <run>`
-and :doc:`write_dump <write_dump>` commands to invoke the QM code
-and output the QM energy and forces.  As in (2) this be useful
-to generate QM data for training a machine learning potential.
+systems.  At the end of the loop perform :doc:`run 0 <run>` and
+:doc:`write_dump <write_dump>` commands to invoke the QM code and
+output the QM energy and forces.  As in (2) this be useful to produce
+QM data for training a machine learning potential.
 
 ----------
 
@@ -228,5 +242,5 @@ Related commands
 Default
 """""""
 
-The default for the optional keywords is add = yes, every = 1.
-
+The default for the optional keywords are virial = no, add = yes,
+every = 1.
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index 2f38864198..7ef03f0e7a 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -29,13 +29,6 @@ enum { NATIVE, REAL, METAL };    // LAMMPS units which MDI supports
 
 FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
-  scalar_flag = 1;
-  global_freq = 1;
-  extscalar = 1;
-  energy_global_flag = 1;
-  virial_global_flag = 1;
-  thermo_energy = thermo_virial = 1;
-
   // check requirements for LAMMPS to work with MDI as an engine
 
   if (atom->tag_enable == 0) 
@@ -52,12 +45,19 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
   // optional args
 
+  virialflag = 0;
   addflag = 1;
   every = 1;
 
   int iarg = 3;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"add") == 0) {
+    if (strcmp(arg[iarg],"virial") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg],"yes") == 0) virialflag = 1;
+      else if (strcmp(arg[iarg],"no") == 0) virialflag = 0;
+      else error->all(FLERR,"Illegal fix mdi/qm command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"add") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
       if (strcmp(arg[iarg],"yes") == 0) addflag = 1;
       else if (strcmp(arg[iarg],"no") == 0) addflag = 0;
@@ -66,18 +66,40 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
     } else if (strcmp(arg[iarg],"every") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
       every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (every < 0) error->all(FLERR,"Illegal fix mdi/qm command");
+      if (every <= 0) error->all(FLERR,"Illegal fix mdi/qm command");
       iarg += 2;
     } else error->all(FLERR,"Illegal fix mdi/qm command");
   }
 
+  // fix output settings are based on optional keywords
+
+  scalar_flag = 1;
+  global_freq = every;
+  extscalar = 1;
+
+  if (virialflag) {
+    vector_flag = 1;
+    size_vector = 6;
+    extvector = 1;
+  }
+
+  if (addflag) {
+    energy_global_flag = 1;
+    virial_global_flag = 1;
+    thermo_energy = thermo_virial = 1;
+  }
+
   // mdicomm will be one-time initialized in init()
   // cannot be done here for a plugin library, b/c mdi plugin command is later
 
   mdicomm = MDI_COMM_NULL;
 
-  // storage for all atoms
+  // peratom storage, both for nlocal and global natoms
 
+  fqm = nullptr;
+  maxlocal = 0;
+
+  ibuf1 = ibuf1all = nullptr;
   buf3 = buf3all = nullptr;
   maxbuf = 0;
 
@@ -93,6 +115,17 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   unit_conversions();
 
   nprocs = comm->nprocs;
+
+  // initialize outputs
+
+  qm_energy = 0.0;
+  if (virialflag) {
+    for (int i = 0; i < 6; i++) {
+      qm_virial[i] = 0.0;
+      virial[i] = 0.0;
+    }
+    sumflag = 0;
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -109,6 +142,10 @@ FixMDIQM::~FixMDIQM()
 
   // clean up
 
+  memory->destroy(fqm);
+
+  memory->destroy(ibuf1);
+  memory->destroy(ibuf1all);
   memory->destroy(buf3);
   memory->destroy(buf3all);
 }
@@ -128,26 +165,38 @@ int FixMDIQM::setmask()
 
 void FixMDIQM::init()
 {
-  if (mdicomm != MDI_COMM_NULL) return;
-
   // one-time auto-detect whether engine is stand-alone code or plugin library
   // also initializes mdicomm
-  // plugin = 0/1 for engine = stand-alone code vs plugin library
-
-  MDI_Get_communicator(&mdicomm, 0);
+  // set plugin = 0/1 for engine = stand-alone code vs plugin library
 
   if (mdicomm == MDI_COMM_NULL) {
-    plugin = 0;
-    MDI_Accept_communicator(&mdicomm);
-    if (mdicomm == MDI_COMM_NULL) 
-      error->all(FLERR, "MDI unable to connect to stand-alone engine");
-  } else {
-    plugin = 1;
-    int method;
-    MDI_Get_method(&method, mdicomm);
-    if (method != MDI_PLUGIN) 
-      error->all(FLERR, "MDI internal error for plugin engine");
+    MDI_Get_communicator(&mdicomm, 0);
+    if (mdicomm == MDI_COMM_NULL) {
+      plugin = 0;
+      MDI_Accept_communicator(&mdicomm);
+      if (mdicomm == MDI_COMM_NULL) 
+        error->all(FLERR, "MDI unable to connect to stand-alone engine");
+    } else {
+      plugin = 1;
+      int method;
+      MDI_Get_method(&method, mdicomm);
+      if (method != MDI_PLUGIN) 
+        error->all(FLERR, "MDI internal error for plugin engine");
+    }
   }
+
+  // send natoms, atom types, and simulation box to engine
+  // this will trigger setup of a new system
+  // subsequent calls in post_force() will be for same system until new init()
+
+  int ierr = MDI_Send_command(">NATOMS", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >NATOMS command");
+  int n = static_cast<int> (atom->natoms);
+  ierr = MDI_Send(&n, 1, MDI_INT, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >NATOMS data");
+  
+  send_types();
+  send_box();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -159,59 +208,25 @@ void FixMDIQM::setup(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixMDIQM::setup_pre_reverse(int eflag, int vflag)
-{
-  pre_reverse(eflag, vflag);
-}
-
-/* ----------------------------------------------------------------------
-   store eflag, so can use it in post_force to request energy
-------------------------------------------------------------------------- */
-
-void FixMDIQM::pre_reverse(int eflag, int /*vflag*/)
-{
-  eflag_caller = eflag;
-}
-
-/* ---------------------------------------------------------------------- */
-
 void FixMDIQM::post_force(int vflag)
 {
-  int ilocal, ierr;
-  double cell[9];
+  int index, ierr;
 
-  int eflag = eflag_caller;
-  ev_init(eflag, vflag);
+  // skip if timestep is not a multiple of every
+
+  if (update->ntimestep % every) return;
+
+  // reallocate peratom storage if necessary, both natoms and nlocal
+
+  reallocate();
 
   // if simulation box dynamically changes, send current box to MDI engine
 
-  if (domain->box_change_size || domain->box_change_shape) {
-    ierr = MDI_Send_command(">CELL_DISPL", mdicomm);
-    if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command");
-    cell[0] = domain->boxlo[0] * lmp2mdi_length;
-    cell[1] = domain->boxlo[1] * lmp2mdi_length;
-    cell[2] = domain->boxlo[2] * lmp2mdi_length;
-    ierr = MDI_Send(cell, 3, MDI_DOUBLE, mdicomm);
-    if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data");
-
-    ierr = MDI_Send_command(">CELL", mdicomm);
-    if (ierr) error->all(FLERR, "MDI: >CELL command");
-    cell[0] = domain->boxhi[0] - domain->boxlo[0];
-    cell[1] = 0.0;
-    cell[2] = 0.0;
-    cell[3] = domain->xy;
-    cell[4] = domain->boxhi[1] - domain->boxlo[1];
-    cell[5] = 0.0;
-    cell[6] = domain->xz;
-    cell[7] = domain->yz;
-    cell[8] = domain->boxhi[2] - domain->boxlo[2];
-    ierr = MDI_Send(cell, 9, MDI_DOUBLE, mdicomm);
-    if (ierr) error->all(FLERR, "MDI: >CELL data");
-  }
+  if (domain->box_change_size || domain->box_change_shape)
+    send_box();
 
   // gather all coords, ordered by atomID
 
-  reallocate();
   memset(buf3, 0, 3 * atom->natoms * sizeof(double));
 
   double **x = atom->x;
@@ -219,13 +234,14 @@ void FixMDIQM::post_force(int vflag)
   int nlocal = atom->nlocal;
 
   for (int i = 0; i < nlocal; i++) {
-    ilocal = static_cast<int>(tag[i]) - 1;
-    buf3[3 * ilocal + 0] = x[i][0] * lmp2mdi_length;
-    buf3[3 * ilocal + 1] = x[i][1] * lmp2mdi_length;
-    buf3[3 * ilocal + 2] = x[i][2] * lmp2mdi_length;
+    index = static_cast<int>(tag[i]) - 1;
+    buf3[3 * index + 0] = x[i][0] * lmp2mdi_length;
+    buf3[3 * index + 1] = x[i][1] * lmp2mdi_length;
+    buf3[3 * index + 2] = x[i][2] * lmp2mdi_length;
   }
 
-  MPI_Reduce(buf3, buf3all, 3 * atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world);
+  int n = static_cast<int> (atom->natoms);
+  MPI_Reduce(buf3, buf3all, 3 * n, MPI_DOUBLE, MPI_SUM, 0, world);
 
   // send current coords to MDI engine
 
@@ -234,42 +250,54 @@ void FixMDIQM::post_force(int vflag)
   ierr = MDI_Send(buf3all, 3 * atom->natoms, MDI_DOUBLE, mdicomm);
   if (ierr) error->all(FLERR, "MDI: >COORDS data");
 
+  // request potential energy from MDI engine
+  // this triggers engine to perform QM calculation
+  // qm_energy = fix output for global QM energy
+
+  ierr = MDI_Send_command("<PE", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: <PE command");
+  ierr = MDI_Recv(&qm_energy, 1, MDI_DOUBLE, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: <PE data");
+  MPI_Bcast(&qm_energy, 1, MPI_DOUBLE, 0, world);
+  qm_energy *= mdi2lmp_energy;
+
   // request forces from MDI engine
-  // this triggers engine to evaluate forces,energy,stress for current system
 
   ierr = MDI_Send_command("<FORCES", mdicomm);
   if (ierr) error->all(FLERR, "MDI: <FORCES command");
   ierr = MDI_Recv(buf3, 3 * atom->natoms, MDI_DOUBLE, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <FORCES data");
-  MPI_Bcast(buf3, 3 * atom->natoms, MPI_DOUBLE, 0, world);
+  MPI_Bcast(buf3, 3 * n, MPI_DOUBLE, 0, world);
 
-  // add forces to owned atoms
-  // use atomID to index into ordered buf3
-
-  double **f = atom->f;
+  // fqm = fix output for peratom QM forces
+  // use atomID of local atoms to index into ordered buf3
 
   for (int i = 0; i < nlocal; i++) {
-    ilocal = static_cast<int>(tag[i]) - 1;
-    f[i][0] += buf3[3 * ilocal + 0] * mdi2lmp_force;
-    f[i][1] += buf3[3 * ilocal + 1] * mdi2lmp_force;
-    f[i][2] += buf3[3 * ilocal + 2] * mdi2lmp_force;
+    index = static_cast<int>(tag[i]) - 1;
+    fqm[i][0] = buf3[3 * index + 0] * mdi2lmp_force;
+    fqm[i][1] = buf3[3 * index + 1] * mdi2lmp_force;
+    fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force;
   }
 
-  // optionally request potential energy from MDI engine
+  // optionally add forces to owned atoms
+  // use atomID of local atoms to index into ordered buf3
 
-  if (eflag_global) {
-    ierr = MDI_Send_command("<PE", mdicomm);
-    if (ierr) error->all(FLERR, "MDI: <PE command");
-    ierr = MDI_Recv(&engine_energy, 1, MDI_DOUBLE, mdicomm);
-    if (ierr) error->all(FLERR, "MDI: <PE data");
-    MPI_Bcast(&engine_energy, 1, MPI_DOUBLE, 0, world);
-    engine_energy *= mdi2lmp_energy;
+  if (addflag) {
+    double **f = atom->f;
+    for (int i = 0; i < nlocal; i++) {
+      index = static_cast<int>(tag[i]) - 1;
+      f[i][0] += buf3[3 * index + 0] * mdi2lmp_force;
+      f[i][1] += buf3[3 * index + 1] * mdi2lmp_force;
+      f[i][2] += buf3[3 * index + 2] * mdi2lmp_force;
+    }
   }
 
   // optionally request pressure tensor from MDI engine, convert to virial
   // divide by nprocs so each proc stores a portion
+  //   MPI_Allreduce is performed in compute_vector()
+  // qm_virial = fix output for global QM virial
 
-  if (vflag_global) {
+  if (virialflag) {
     double ptensor[6];
     ierr = MDI_Send_command("<STRESS", mdicomm);
     if (ierr) error->all(FLERR, "MDI: <STRESS command");
@@ -280,8 +308,16 @@ void FixMDIQM::post_force(int vflag)
     double volume = domain->xprd * domain->yprd * domain->zprd;
     for (int i = 0; i < 6; i++) {
       ptensor[i] *= mdi2lmp_pressure;
-      virial[i] = ptensor[i] * volume / force->nktv2p / nprocs;
+      qm_virial[i] = ptensor[i] * volume / force->nktv2p / nprocs;
     }
+    sumflag = 0;
+  }
+
+  // optionally set fix->virial
+
+  if (virialflag && addflag) {
+    for (int i = 0; i < 6; i++)
+      virial[i] = qm_virial[i];
   }
 }
 
@@ -298,27 +334,111 @@ void FixMDIQM::min_post_force(int vflag)
 
 double FixMDIQM::compute_scalar()
 {
-  return engine_energy;
+  return qm_energy;
 }
 
 /* ----------------------------------------------------------------------
-   reallocate storage for all atoms if necessary
+   virial from MDI engine
+------------------------------------------------------------------------- */
+
+double FixMDIQM::compute_vector(int n)
+{
+  // only sum across procs one time
+
+  if (sumflag == 0) {
+    MPI_Allreduce(qm_virial, qm_virial_all, 6, MPI_DOUBLE, MPI_SUM, world);
+    sumflag = 1;
+  }
+
+  return qm_virial_all[n];
+}
+
+/* ----------------------------------------------------------------------
+   reallocate storage for local and global and atoms if needed
 ------------------------------------------------------------------------- */
 
 void FixMDIQM::reallocate()
 {
-  if (atom->natoms <= maxbuf) return;
+  if (atom->nlocal > maxlocal) {
+    maxlocal = atom->nmax;
+    memory->destroy(fqm);
+    memory->create(fqm, maxlocal, 3, "mdi:fqm");
+    array_atom = fqm;
+  }
 
-  if (3 * atom->natoms > MAXSMALLINT)
-    error->all(FLERR, "Natoms too large to use with fix mdi/qm");
+  if (atom->natoms > maxbuf) {
+    bigint nsize = atom->natoms * 3;
+    if (nsize > MAXSMALLINT)
+      error->all(FLERR, "Natoms too large to use with fix mdi/qm");
+    
+    maxbuf = static_cast<int> (atom->natoms);
+    memory->destroy(ibuf1);
+    memory->destroy(buf3);
+    memory->destroy(buf3all);
+    memory->create(ibuf1, maxbuf, "mdi:ibuf1");
+    memory->create(ibuf1all, maxbuf, "mdi:ibuf1all");
+    memory->create(buf3, 3 * maxbuf, "mdi:buf3");
+    memory->create(buf3all, 3 * maxbuf, "mdi:buf3all");
+  }
+}
 
-  maxbuf = atom->natoms;
+/* ----------------------------------------------------------------------
+   send numeric atom types to MDI engine
+------------------------------------------------------------------------- */
 
-  memory->destroy(buf3);
-  memory->destroy(buf3all);
+void FixMDIQM::send_types()
+{
+  memset(ibuf1, 0, atom->natoms * sizeof(int));
 
-  memory->create(buf3, 3 * maxbuf, "mdi:buf3");
-  memory->create(buf3all, 3 * maxbuf, "mdi:buf3all");
+  // use local atomID to index into ordered ibuf1
+
+  tagint *tag = atom->tag; 
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  
+  int index;
+  for (int i = 0; i < nlocal; i++) {
+    index = static_cast<int>(tag[i]) - 1;
+    ibuf1[index] = type[i];
+  }
+
+  int n = static_cast<int> (atom->natoms);
+  MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world);
+
+  int ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >TYPES data");
+}
+
+
+/* ----------------------------------------------------------------------
+   send simulation box size and shape to MDI engine
+------------------------------------------------------------------------- */
+
+void FixMDIQM::send_box()
+{
+  double cell[9];
+
+  int ierr = MDI_Send_command(">CELL_DISPL", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command");
+  cell[0] = domain->boxlo[0] * lmp2mdi_length;
+  cell[1] = domain->boxlo[1] * lmp2mdi_length;
+  cell[2] = domain->boxlo[2] * lmp2mdi_length;
+  ierr = MDI_Send(cell, 3, MDI_DOUBLE, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data");
+
+  ierr = MDI_Send_command(">CELL", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >CELL command");
+  cell[0] = domain->boxhi[0] - domain->boxlo[0];
+  cell[1] = 0.0;
+  cell[2] = 0.0;
+  cell[3] = domain->xy;
+  cell[4] = domain->boxhi[1] - domain->boxlo[1];
+  cell[5] = 0.0;
+  cell[6] = domain->xz;
+  cell[7] = domain->yz;
+  cell[8] = domain->boxhi[2] - domain->boxlo[2];
+  ierr = MDI_Send(cell, 9, MDI_DOUBLE, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >CELL data");
 }
 
 /* ----------------------------------------------------------------------
@@ -384,17 +504,4 @@ void FixMDIQM::unit_conversions()
         ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p;
     mdi2lmp_pressure = 1.0 / lmp2mdi_pressure;
   }
-
-  // velocity units = distance/time
-
-  mdi2lmp_velocity = 1.0;
-  lmp2mdi_velocity = 1.0;
-
-  if (lmpunits == REAL) {
-    lmp2mdi_velocity = angstrom_to_bohr / (1.0e-15 * second_to_aut);
-    mdi2lmp_velocity = 1.0 / lmp2mdi_velocity;
-  } else if (lmpunits == METAL) {
-    lmp2mdi_velocity = angstrom_to_bohr / (1.0e-12 * second_to_aut);
-    mdi2lmp_velocity = 1.0 / lmp2mdi_velocity;
-  }
 }
diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h
index 88b6a3cd8c..95b4bcbe6d 100644
--- a/src/MDI/fix_mdi_qm.h
+++ b/src/MDI/fix_mdi_qm.h
@@ -33,22 +33,25 @@ class FixMDIQM : public Fix {
 
   void init();
   void setup(int);
-  void setup_pre_reverse(int, int);
-  void pre_reverse(int, int);
   void post_force(int);
   void min_post_force(int);
   double compute_scalar();
+  double compute_vector(int);
 
  private:
   int nprocs;
+  int virialflag,addflag,every;
   int plugin;
+  int maxlocal;
+  int sumflag;
+
+  double qm_energy;
+  int lmpunits;
+  double qm_virial[6],qm_virial_all[6];
+  double **fqm;
 
   MDI_Comm mdicomm;
 
-  int eflag_caller;
-  double engine_energy;
-  int lmpunits;
-
   // unit conversion factors
 
   double lmp2mdi_length, mdi2lmp_length;
@@ -60,11 +63,14 @@ class FixMDIQM : public Fix {
   // buffers for MDI comm
 
   int maxbuf;
+  int *ibuf1, *ibuf1all;
   double *buf3, *buf3all;
 
   // methods
 
   void reallocate();
+  void send_types();
+  void send_box();
   void unit_conversions();
 };
 
diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp
index f2b96cb69a..c5fc7e0b50 100644
--- a/src/MDI/mdi_engine.cpp
+++ b/src/MDI/mdi_engine.cpp
@@ -135,7 +135,7 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** /*arg*/) : Pointers(_lmp)
   ibuf1 = ibuf1all = nullptr;
 
   maxatom = 0;
-  sys_natoms = atom->natoms;
+  sys_natoms = static_cast<int> (atom->natoms);
   reallocate();
 
   nsteps = 0;
@@ -1239,7 +1239,7 @@ void MDIEngine::receive_velocities()
 
 void MDIEngine::receive_double3(int which)
 {
-  int n = 3 * atom->natoms;
+  int n = 3 * sys_natoms;
   int ierr = MDI_Recv(buf3, n, MDI_DOUBLE, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <double3 data");
   MPI_Bcast(buf3, n, MPI_DOUBLE, 0, world);
@@ -1352,10 +1352,10 @@ void MDIEngine::send_total_energy()
 
 void MDIEngine::send_labels()
 {
-  auto labels = new char[atom->natoms * MDI_LABEL_LENGTH];
-  memset(labels, ' ', atom->natoms * MDI_LABEL_LENGTH);
+  auto labels = new char[sys_natoms * MDI_LABEL_LENGTH];
+  memset(labels, ' ', sys_natoms * MDI_LABEL_LENGTH);
 
-  memset(ibuf1, 0, atom->natoms * sizeof(int));
+  memset(ibuf1, 0, sys_natoms * sizeof(int));
 
   // use atomID to index into ordered ibuf1
 
@@ -1370,17 +1370,17 @@ void MDIEngine::send_labels()
     ibuf1[ilocal] = type[i];
   }
 
-  MPI_Reduce(ibuf1, ibuf1all, atom->natoms, MPI_INT, MPI_SUM, 0, world);
+  MPI_Reduce(ibuf1, ibuf1all, sys_natoms, MPI_INT, MPI_SUM, 0, world);
 
   if (comm->me == 0) {
-    for (int iatom = 0; iatom < atom->natoms; iatom++) {
+    for (int iatom = 0; iatom < sys_natoms; iatom++) {
       std::string label = std::to_string(ibuf1all[iatom]);
       int label_len = std::min(int(label.length()), MDI_LABEL_LENGTH);
       strncpy(&labels[iatom * MDI_LABEL_LENGTH], label.c_str(), label_len);
     }
   }
 
-  int ierr = MDI_Send(labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, mdicomm);
+  int ierr = MDI_Send(labels, sys_natoms * MDI_LABEL_LENGTH, MDI_CHAR, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <LABELS data");
 
   delete[] labels;
@@ -1393,8 +1393,7 @@ void MDIEngine::send_labels()
 
 void MDIEngine::send_natoms()
 {
-  int natoms = static_cast<int>(atom->natoms);
-  int ierr = MDI_Send(&natoms, 1, MDI_INT, mdicomm);
+  int ierr = MDI_Send(&sys_natoms, 1, MDI_INT, mdicomm);
   if (ierr != 0) error->all(FLERR, "MDI: <NATOMS data");
 }
 
@@ -1435,7 +1434,7 @@ void MDIEngine::send_stress()
 
 void MDIEngine::send_double1(int which)
 {
-  memset(buf1, 0, atom->natoms * sizeof(double));
+  memset(buf1, 0, sys_natoms * sizeof(double));
 
   // use atomID to index into ordered buf1
 
@@ -1467,9 +1466,9 @@ void MDIEngine::send_double1(int which)
     }
   }
 
-  MPI_Reduce(buf1, buf1all, atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world);
+  MPI_Reduce(buf1, buf1all, sys_natoms, MPI_DOUBLE, MPI_SUM, 0, world);
 
-  int ierr = MDI_Send(buf1all, atom->natoms, MDI_DOUBLE, mdicomm);
+  int ierr = MDI_Send(buf1all, sys_natoms, MDI_DOUBLE, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <double1 data");
 }
 
@@ -1481,7 +1480,7 @@ void MDIEngine::send_double1(int which)
 
 void MDIEngine::send_int1(int which)
 {
-  memset(ibuf1, 0, atom->natoms * sizeof(int));
+  memset(ibuf1, 0, sys_natoms * sizeof(int));
 
   // use atomID to index into ordered ibuf1
 
@@ -1498,9 +1497,9 @@ void MDIEngine::send_int1(int which)
     }
   }
 
-  MPI_Reduce(ibuf1, ibuf1all, atom->natoms, MPI_INT, MPI_SUM, 0, world);
+  MPI_Reduce(ibuf1, ibuf1all, sys_natoms, MPI_INT, MPI_SUM, 0, world);
 
-  int ierr = MDI_Send(ibuf1all, atom->natoms, MDI_INT, mdicomm);
+  int ierr = MDI_Send(ibuf1all, sys_natoms, MDI_INT, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <int1 data");
 }
 
@@ -1512,7 +1511,7 @@ void MDIEngine::send_int1(int which)
 
 void MDIEngine::send_double3(int which)
 {
-  memset(buf3, 0, 3 * atom->natoms * sizeof(double));
+  memset(buf3, 0, 3 * sys_natoms * sizeof(double));
 
   // use atomID to index into ordered buf3
 
@@ -1547,9 +1546,9 @@ void MDIEngine::send_double3(int which)
     }
   }
 
-  MPI_Reduce(buf3, buf3all, 3 * atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world);
+  MPI_Reduce(buf3, buf3all, 3 * sys_natoms, MPI_DOUBLE, MPI_SUM, 0, world);
 
-  int ierr = MDI_Send(buf3all, 3 * atom->natoms, MDI_DOUBLE, mdicomm);
+  int ierr = MDI_Send(buf3all, 3 * sys_natoms, MDI_DOUBLE, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <double3 data");
 }
 
@@ -1663,7 +1662,8 @@ void MDIEngine::reallocate()
 {
   if (sys_natoms <= maxatom) return;
 
-  if (3 * sys_natoms > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with mdi engine");
+  bigint nsize = (bigint) sys_natoms * 3;
+  if (nsize > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with mdi engine");
 
   maxatom = sys_natoms;
 
diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp
index 3c8e38481d..c2add38266 100644
--- a/src/MDI/mdi_plugin.cpp
+++ b/src/MDI/mdi_plugin.cpp
@@ -19,7 +19,6 @@
 #include "mdi_plugin.h"
 
 #include "error.h"
-#include "fix_mdi_aimd.h"
 #include "input.h"
 #include "modify.h"
 

From 215552eb562c2080dae5f6d8aab3049fcfe0fe66 Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jrgiss05@gmail.com>
Date: Tue, 14 Jun 2022 12:39:03 -0400
Subject: [PATCH 357/585] typo

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

diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index 5325086ef9..e5298bdc4d 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -219,10 +219,10 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
             fprintf(fdel,"\t%s",del_species[i].c_str());
           fprintf(fdel,"\n");
           fflush(fdel);
-        } else error->all(FLERR, "Illegal fix reaxff/species command");
+        }
 
         iarg += ndelspec + 4;
-      }
+      } else error->all(FLERR, "Illegal fix reaxff/species command");
 
       // position of molecules
     } else if (strcmp(arg[iarg], "position") == 0) {

From 927287e3e5b1c5d308aed767e615c4dcfa93475a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jun 2022 14:06:11 -0400
Subject: [PATCH 358/585] fixes from clang-tidy

---
 src/ATC/fix_atc.cpp                   |  2 +-
 src/KOKKOS/pair_pace_kokkos.cpp       |  3 +--
 src/MANYBODY/pair_threebody_table.cpp | 12 ++++++------
 3 files changed, 8 insertions(+), 9 deletions(-)

diff --git a/src/ATC/fix_atc.cpp b/src/ATC/fix_atc.cpp
index a7c0cf5ade..356aa2596c 100644
--- a/src/ATC/fix_atc.cpp
+++ b/src/ATC/fix_atc.cpp
@@ -284,7 +284,7 @@ FixATC::FixATC(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
   int me = ATC::LammpsInterface::instance()->comm_rank();
 
   string groupName(arg[1]);
-  int igroup = group->find(groupName.c_str());
+  int igroup = group->find(groupName);
   int atomCount = group->count(igroup);
 
   try {
diff --git a/src/KOKKOS/pair_pace_kokkos.cpp b/src/KOKKOS/pair_pace_kokkos.cpp
index 9d78b63167..4ffc971cea 100644
--- a/src/KOKKOS/pair_pace_kokkos.cpp
+++ b/src/KOKKOS/pair_pace_kokkos.cpp
@@ -534,8 +534,7 @@ void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
 
   copymode = 1;
-  int newton_pair = force->newton_pair;
-  if (newton_pair == false)
+  if (!force->newton_pair)
     error->all(FLERR,"PairPACEKokkos requires 'newton on'");
 
   if (recursive)
diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp
index 14f3c261d9..2f4bc83f5a 100644
--- a/src/MANYBODY/pair_threebody_table.cpp
+++ b/src/MANYBODY/pair_threebody_table.cpp
@@ -450,7 +450,7 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s
   param_extract(tb, line);
 
   // if it is a symmetric threebody interaction, less table entries are required
-  if (symmetric == true) {
+  if (symmetric) {
     memory->create(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r12file");
     memory->create(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r13file");
     memory->create(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:thetafile");
@@ -481,7 +481,7 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s
   int cerror = 0;
   reader.skip_line();
   // if it is a symmetric threebody interaction, less table entries are required
-  if (symmetric == true) {
+  if (symmetric) {
     for (int i = 0; i < tb->ninput * tb->ninput * (tb->ninput + 1); i++) {
       line = reader.next_line(11);
       try {
@@ -583,7 +583,7 @@ void PairThreebodyTable::bcast_table(Table *tb, bool symmetric)
   MPI_Comm_rank(world, &me);
   if (me > 0) {
     // if it is a symmetric threebody interaction, less table entries are required
-    if (symmetric == true) {
+    if (symmetric) {
       memory->create(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r12file");
       memory->create(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r13file");
       memory->create(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1),
@@ -612,7 +612,7 @@ void PairThreebodyTable::bcast_table(Table *tb, bool symmetric)
   }
 
   // if it is a symmetric threebody interaction, less table entries are required
-  if (symmetric == true) {
+  if (symmetric) {
     MPI_Bcast(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
     MPI_Bcast(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
     MPI_Bcast(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world);
@@ -697,7 +697,7 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the
   //lookup scheme
 
   // if it is a symmetric threebody interaction, less table entries are required
-  if (pm->symmetric == true) {
+  if (pm->symmetric) {
     nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
     if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; }
     nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
@@ -778,7 +778,7 @@ void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, do
   }
 
   // if the indices have been swapped, swap them back
-  if (swapped == true) {
+  if (swapped) {
     temp = r12;
     r12 = r13;
     r13 = temp;

From 5060a8b8a5853c2f500012a4c768bcf335c64315 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 14 Jun 2022 16:31:31 -0600
Subject: [PATCH 359/585] Make dB/dR indices start at zero in compute snap
 array.

---
 src/ML-SNAP/compute_snap.cpp | 77 ++++++++++++++++++++++++------------
 1 file changed, 52 insertions(+), 25 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index b40d86546b..3927703f01 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -220,20 +220,26 @@ ComputeSnap::~ComputeSnap()
 {
 
   memory->destroy(snap);
+  //printf("---------------- 1\n");
   memory->destroy(snapall);
+  //printf("---------------- 2\n");
   memory->destroy(snap_peratom);
+  //printf("---------------- 3\n");
   memory->destroy(radelem);
+  //printf("---------------- 4\n");
   memory->destroy(wjelem);
+  //printf("---------------- 5\n");
   memory->destroy(cutsq);
+  //printf("---------------- 6\n");
   delete snaptr;
-
+  //printf("---------------- 7\n");
   if (chemflag) memory->destroy(map);
 
   if (switchinnerflag) {
     memory->destroy(sinnerelem);
     memory->destroy(dinnerelem);
   }
-
+  //printf("---------------- 8\n");
   if (dbirjflag){
     //printf("dbirj_rows: %d\n", dbirj_rows);
     //printf("----- destroy dbirj\n");
@@ -248,6 +254,7 @@ ComputeSnap::~ComputeSnap()
     memory->destroy(dbiri);
     //printf("----- 5-1-1-1-1-1\n");
   }
+  //printf("---------------- 9\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -529,14 +536,14 @@ void ComputeSnap::compute_array()
             dbirj[dbirj_row_indx+1][icoeff] = snaptr->dblist[icoeff][1];
             dbirj[dbirj_row_indx+2][icoeff] = snaptr->dblist[icoeff][2];
             if (icoeff==(ncoeff-1)){
-              dbirj[dbirj_row_indx+0][ncoeff] = atom->tag[i];
-              dbirj[dbirj_row_indx+0][ncoeff+1] = atom->tag[j];
+              dbirj[dbirj_row_indx+0][ncoeff] = atom->tag[i]-1;
+              dbirj[dbirj_row_indx+0][ncoeff+1] = atom->tag[j]-1;
               dbirj[dbirj_row_indx+0][ncoeff+2] = 0;
-              dbirj[dbirj_row_indx+1][ncoeff] = atom->tag[i];
-              dbirj[dbirj_row_indx+1][ncoeff+1] = atom->tag[j];
+              dbirj[dbirj_row_indx+1][ncoeff] = atom->tag[i]-1;
+              dbirj[dbirj_row_indx+1][ncoeff+1] = atom->tag[j]-1;
               dbirj[dbirj_row_indx+1][ncoeff+2] = 1;
-              dbirj[dbirj_row_indx+2][ncoeff] = atom->tag[i];
-              dbirj[dbirj_row_indx+2][ncoeff+1] = atom->tag[j];
+              dbirj[dbirj_row_indx+2][ncoeff] = atom->tag[i]-1;
+              dbirj[dbirj_row_indx+2][ncoeff+1] = atom->tag[j]-1;
               dbirj[dbirj_row_indx+2][ncoeff+2] = 2;
             }
             // Accumulate dBi/dRi = sum (-dBi/dRj) for neighbors j of if i.
@@ -545,16 +552,16 @@ void ComputeSnap::compute_array()
             dbiri[3*(atom->tag[i]-1)+2][icoeff] -= snaptr->dblist[icoeff][2];
             // Get last columns
             if (icoeff==(ncoeff-1)){
-              dbiri[3*(atom->tag[i]-1)+0][ncoeff] = atom->tag[i];
-              dbiri[3*(atom->tag[i]-1)+0][ncoeff+1] = atom->tag[i];
+              dbiri[3*(atom->tag[i]-1)+0][ncoeff] = atom->tag[i]-1;
+              dbiri[3*(atom->tag[i]-1)+0][ncoeff+1] = atom->tag[i]-1;
               dbiri[3*(atom->tag[i]-1)+0][ncoeff+2] = 0;
 
-              dbiri[3*(atom->tag[i]-1)+1][ncoeff] = atom->tag[i];
-              dbiri[3*(atom->tag[i]-1)+1][ncoeff+1] = atom->tag[i];
+              dbiri[3*(atom->tag[i]-1)+1][ncoeff] = atom->tag[i]-1;
+              dbiri[3*(atom->tag[i]-1)+1][ncoeff+1] = atom->tag[i]-1;
               dbiri[3*(atom->tag[i]-1)+1][ncoeff+2] = 1;
 
-              dbiri[3*(atom->tag[i]-1)+2][ncoeff] = atom->tag[i];
-              dbiri[3*(atom->tag[i]-1)+2][ncoeff+1] = atom->tag[i];
+              dbiri[3*(atom->tag[i]-1)+2][ncoeff] = atom->tag[i]-1;
+              dbiri[3*(atom->tag[i]-1)+2][ncoeff+1] = atom->tag[i]-1;
               dbiri[3*(atom->tag[i]-1)+2][ncoeff+2] = 2;
             }
           }
@@ -821,7 +828,15 @@ void ComputeSnap::compute_array()
   */
  // accumulate forces to global array
  if (dbirjflag){
+   for (int i=0; i<atom->nlocal; i++){
 
+
+     int iglobal = atom->tag[i];
+     snap[iglobal-1][ncoeff+0] = atom->f[i][0];
+     snap[iglobal-1][ncoeff+1] = atom->f[i][1];
+     snap[iglobal-1][ncoeff+2] = atom->f[i][2];
+
+   }
  }
  else{
     for (int i = 0; i < atom->nlocal; i++) {
@@ -838,13 +853,22 @@ void ComputeSnap::compute_array()
 
   // accumulate bispectrum virial contributions to global array
 
-  //dbdotr_compute();
+  if (dbirjflag){
+
+  }
+  else{
+    dbdotr_compute();
+  }
 
   // sum up over all processes
   MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
   // assign energy to last column
   if (dbirjflag){
-
+    // Assign reference energy right after the dbirj rows, first column.
+    int irow = bik_rows + dbirj_rows + 3*natoms; // add 3N for the dBi/dRi rows
+    //printf("irow bik_rows dbirj_rows: %d %d %d\n", irow, bik_rows, dbirj_rows);
+    double reference_energy = c_pe->compute_scalar();
+    snapall[irow][0] = reference_energy;
   }
   else{
     for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
@@ -857,15 +881,18 @@ void ComputeSnap::compute_array()
   // switch to Voigt notation
 
   c_virial->compute_vector();
-  /*
-  irow += 3*natoms+bik_rows;
-  snapall[irow++][lastcol] = c_virial->vector[0];
-  snapall[irow++][lastcol] = c_virial->vector[1];
-  snapall[irow++][lastcol] = c_virial->vector[2];
-  snapall[irow++][lastcol] = c_virial->vector[5];
-  snapall[irow++][lastcol] = c_virial->vector[4];
-  snapall[irow][lastcol] = c_virial->vector[3];
-  */
+  if (dbirjflag){
+
+  }
+  else{
+    int irow = 3*natoms+bik_rows;
+    snapall[irow++][lastcol] = c_virial->vector[0];
+    snapall[irow++][lastcol] = c_virial->vector[1];
+    snapall[irow++][lastcol] = c_virial->vector[2];
+    snapall[irow++][lastcol] = c_virial->vector[5];
+    snapall[irow++][lastcol] = c_virial->vector[4];
+    snapall[irow][lastcol] = c_virial->vector[3];
+  }
 
   //}// else
 }

From 728e4a59107dac5f9a8865ce4c8259b3cb6e5aee Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jun 2022 18:51:40 -0400
Subject: [PATCH 360/585] add permissions for codeql action

---
 .github/workflows/codeql-analysis.yml | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml
index 7ea31fcf14..ef1cb0a987 100644
--- a/.github/workflows/codeql-analysis.yml
+++ b/.github/workflows/codeql-analysis.yml
@@ -13,6 +13,11 @@ jobs:
     if: ${{ github.repository == 'lammps/lammps' }}
     runs-on: ubuntu-latest
 
+    permissions:
+      security-events: write
+      actions: read
+      contents: read
+
     strategy:
       fail-fast: false
       matrix:

From 03c0b4ae2718cb80d122936f64bae85112a202bb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jun 2022 18:54:32 -0400
Subject: [PATCH 361/585] upgrade action versions

---
 .github/workflows/codeql-analysis.yml | 6 +++---
 .github/workflows/compile-msvc.yml    | 4 ++--
 .github/workflows/unittest-macos.yml  | 2 +-
 3 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml
index ef1cb0a987..07b64296a7 100644
--- a/.github/workflows/codeql-analysis.yml
+++ b/.github/workflows/codeql-analysis.yml
@@ -25,7 +25,7 @@ jobs:
 
     steps:
     - name: Checkout repository
-      uses: actions/checkout@v2
+      uses: actions/checkout@v3
       with:
         fetch-depth: 2
 
@@ -35,7 +35,7 @@ jobs:
         python-version: '3.x'
 
     - name: Initialize CodeQL
-      uses: github/codeql-action/init@v1
+      uses: github/codeql-action/init@v2
       with:
         languages: ${{ matrix.language }}
         config-file: ./.github/codeql/${{ matrix.language }}.yml
@@ -53,4 +53,4 @@ jobs:
         cmake --build . --parallel 2
 
     - name: Perform CodeQL Analysis
-      uses: github/codeql-action/analyze@v1
+      uses: github/codeql-action/analyze@v2
diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml
index 15fcf1099d..7747be7b46 100644
--- a/.github/workflows/compile-msvc.yml
+++ b/.github/workflows/compile-msvc.yml
@@ -15,12 +15,12 @@ jobs:
 
     steps:
     - name: Checkout repository
-      uses: actions/checkout@v2
+      uses: actions/checkout@v3
       with:
         fetch-depth: 2
 
     - name: Select Python version
-      uses: actions/setup-python@v2
+      uses: actions/setup-python@v4
       with:
         python-version: '3.10'
 
diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index 2d903af646..9b8e79425c 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -17,7 +17,7 @@ jobs:
 
     steps:
     - name: Checkout repository
-      uses: actions/checkout@v2
+      uses: actions/checkout@v3
       with:
         fetch-depth: 2
 

From a5745d925a2b1cf44e89815ee6dca4ea7be2e7c8 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 14 Jun 2022 17:29:01 -0600
Subject: [PATCH 362/585] new examples and debugging code changes

---
 examples/mdi/README                           | 148 ++++++++++++++++--
 examples/mdi/in.aimd.driver                   |   3 +-
 examples/mdi/in.aimd.driver.plugin            |   5 +-
 examples/mdi/in.aimd.engine                   |   9 +-
 .../mdi/{in.sequence => in.sequence.python}   |   0
 examples/mdi/in.series.alone                  |  43 +++++
 examples/mdi/in.series.driver                 |  48 ++++++
 examples/mdi/in.series.driver.plugin          |  44 ++++++
 examples/mdi/in.series.engine                 |  17 ++
 examples/mdi/in.snapshot.alone                |  36 +++++
 examples/mdi/in.snapshot.driver               |  41 +++++
 examples/mdi/in.snapshot.driver.plugin        |  46 ++++++
 examples/mdi/in.snapshot.engine               |  17 ++
 examples/mdi/sequence_driver.py               |   2 +-
 src/MDI/fix_mdi_qm.cpp                        |  69 ++++----
 src/MDI/fix_mdi_qm.h                          |   2 +-
 src/MDI/mdi_command.cpp                       |  22 ++-
 src/lammps.cpp                                |  24 ++-
 src/lammps.h                                  |  12 +-
 19 files changed, 507 insertions(+), 81 deletions(-)
 rename examples/mdi/{in.sequence => in.sequence.python} (100%)
 create mode 100644 examples/mdi/in.series.alone
 create mode 100644 examples/mdi/in.series.driver
 create mode 100644 examples/mdi/in.series.driver.plugin
 create mode 100644 examples/mdi/in.series.engine
 create mode 100644 examples/mdi/in.snapshot.alone
 create mode 100644 examples/mdi/in.snapshot.driver
 create mode 100644 examples/mdi/in.snapshot.driver.plugin
 create mode 100644 examples/mdi/in.snapshot.engine

diff --git a/examples/mdi/README b/examples/mdi/README
index fd459e6670..9298e9c59c 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -50,7 +50,7 @@ changed in the in.aimd.engine or in.aimd.engine.plugin scripts.
 Run the entire calculation with a single instance of LAMMPS by itself
   results should be identical to running this example with MDI
 
-% lmp_mpi < in.aimd.alone
+% lmp_mpi -log log.aimd.alone < in.aimd.alone
 
 With MDI, the thermo output of the driver should match the thermo
 output of the in.aimd.alone script.
@@ -59,41 +59,157 @@ output of the in.aimd.alone script.
 
 Run with TCP: 1 proc each
 
-% lmp_mpi -mdi "-name aimd -role DRIVER -method TCP -port 8021" -log log.aimd.driver -in in.aimd.driver
+% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp -in in.aimd.driver
 
-% lmp_mpi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine -in in.aimd.engine
+% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp -in in.aimd.engine
 
 ---
 
 Run with TCP: 3 procs + 4 procs
 
-% mpirun -np 3 lmp_mpi -mdi "-name aimd -role DRIVER -method TCP -port 8021" -log log.aimd.driver -in in.aimd.driver
+% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp -in in.aimd.driver
 
-% mpirun -np 4 lmp_mpi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine -in in.aimd.engine
+% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp -in in.aimd.engine
 
 ---
 
 Run with MPI: 1 proc each
 
-% mpirun -np 1 lmp_mpi -mdi "-name aimd -role DRIVER -method MPI" -log log.aimd.driver -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LAMMPS -role ENGINE -method MPI" -log log.aimd.engine -in in.aimd.engine
+% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi -in in.aimd.engine
 
 ---
 
 Run with MPI: 3 procs + 4 procs
 
-% mpirun -np 3 lmp_mpi -mdi "-name aimd -role DRIVER -method MPI" -log log.aimd.driver -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LAMMPS -role ENGINE -method MPI" -log log.aimd.engine -in in.aimd.engine
+% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi -in in.aimd.engine
 
 ---
 
 Run in plugin mode: 1 proc
 
-% lmp_mpi -mdi "-name aimd -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin
+% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin
 
 ---
 
 Run in plugin mode: 3 procs
 
-% mpirun -np 3 lmp_mpi -mdi "-name aimd -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin
+% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin
+
+-------------------------------------------------
+-------------------------------------------------
+
+* Example #1b = run LAMMPS, compute QM forces on snapshots from a long run
+  Two instances of LAMMPS operate as a driver and engine
+  As an engine, LAMMPS is a surrogate for a quantum code
+
+---
+
+Run the entire calculation with a single instance of LAMMPS by itself
+  results should be identical to running this example with MDI
+
+% lmp_mpi -log log.snapshot.alone < in.snapshot.alone
+
+With MDI, the thermo output of the driver should match the thermo
+output of the in.snapshot.alone script.  Likewise the dump file written
+by the driver should match dump.snapshot.alone.
+
+---
+
+Run with TCP: 1 proc each
+
+% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp -in in.snapshot.driver
+
+% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp -in in.snapshot.engine
+
+---
+
+Run with TCP: 3 procs + 4 procs
+
+% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp -in in.snapshot.driver
+
+% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp -in in.snapshot.engine
+
+---
+
+Run with MPI: 1 proc each
+
+% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi -in in.snapshot.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi -in in.snapshot.engine
+
+---
+
+Run with MPI: 3 procs + 4 procs
+
+% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi -in in.snapshot.engine
+
+---
+
+Run in plugin mode: 1 proc
+
+% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin -in in.snapshot.driver.plugin
+
+---
+
+Run in plugin mode: 3 procs
+
+% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin -in in.snapshot.driver.plugin
+
+-------------------------------------------------
+-------------------------------------------------
+
+* Example #1c = run LAMMPS, compute QM forces on series of independent systems
+  Two instances of LAMMPS operate as a driver and engine
+  As an engine, LAMMPS is a surrogate for a quantum code
+
+---
+
+Run the entire calculation with a single instance of LAMMPS by itself
+  results should be identical to running this example with MDI
+
+% lmp_mpi -log log.series.alone < in.series.alone
+
+With MDI, the thermo output of the driver should match the thermo
+output of the in.series.alone script.  Likewise the dump files written
+by the driver should match dump.series.alone files.
+
+---
+
+Run with TCP: 1 proc each
+
+% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp -in in.series.driver
+
+% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp -in in.series.engine
+
+---
+
+Run with TCP: 3 procs + 4 procs
+
+% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp -in in.series.driver
+
+% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp -in in.series.engine
+
+---
+
+Run with MPI: 1 proc each
+
+% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi -in in.series.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi -in in.series.engine
+
+---
+
+Run with MPI: 3 procs + 4 procs
+
+% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi -in in.series.engine
+
+---
+
+Run in plugin mode: 1 proc
+
+% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin -in in.series.driver.plugin
+
+---
+
+Run in plugin mode: 3 procs
+
+% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin -in in.series.driver.plugin
 
 -------------------------------------------------
 -------------------------------------------------
@@ -134,7 +250,7 @@ Run with TCP: 1 proc each
 
 % python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021"
 
-% lmp_mpi -mdi "-role ENGINE -name LAMMPS -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence
+% lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence.python
 
 ---
 
@@ -142,31 +258,31 @@ Run with TCP: 2 proc + 4 procs
 
 % mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021"
 
-% mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence
+% mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence.python
 
 ---
 
 Run with MPI: 1 proc each
 
-% mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence
+% mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence.python
 
 ---
 
 Run with MPI: 2 procs + 4 procs
 
-% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence
+% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence -in in.sequence.python
 
 ---
 
 Run in plugin mode: 1 proc
 
-% python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence"
+% python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence".python
 
 ---
 
 Run in plugin mode: 3 procs
 
-% mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence"
+% mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence".python
 
 -------------------------------------------------
 -------------------------------------------------
@@ -190,7 +306,7 @@ here:
 Run the entire calculation with a single instance of LAMMPS by itself
   results should be identical to running this example with MDI
 
-% lmp_mpi < in.aimd.alone
+% lmp_mpi -log log.aimd.alone < in.aimd.alone
 
 With MDI, the driver prints the QM and Total energies.  These should
 match the PotEng and TotEng output of the in.aimd.alone script.
diff --git a/examples/mdi/in.aimd.driver b/examples/mdi/in.aimd.driver
index 5ee23ebe8d..b21826d831 100644
--- a/examples/mdi/in.aimd.driver
+++ b/examples/mdi/in.aimd.driver
@@ -23,8 +23,7 @@ fix		1 all nve
 # NPT
 #fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
 
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
+fix             2 all mdi/qm virial yes
 
 thermo_style    custom step temp pe etotal press vol
 thermo          1
diff --git a/examples/mdi/in.aimd.driver.plugin b/examples/mdi/in.aimd.driver.plugin
index d8c7fdde62..97514cbcd2 100644
--- a/examples/mdi/in.aimd.driver.plugin
+++ b/examples/mdi/in.aimd.driver.plugin
@@ -23,12 +23,11 @@ fix		1 all nve
 # NPT
 #fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
 
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
+fix             2 all mdi/qm virial yes
 
 thermo_style    custom step temp pe etotal press vol
 thermo          1
 
-mdi             plugin lammps mdi "-role ENGINE -name lammps -method LINK" &
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
                 infile in.aimd.engine extra "-log log.aimd.engine.plugin" &
                 command "run 5"
diff --git a/examples/mdi/in.aimd.engine b/examples/mdi/in.aimd.engine
index 11d22c750e..f3293e048d 100644
--- a/examples/mdi/in.aimd.engine
+++ b/examples/mdi/in.aimd.engine
@@ -1,16 +1,11 @@
 # 3d Lennard-Jones melt - MDI engine script
 
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
 units		lj
 atom_style	atomic
 
-lattice		fcc 0.8442
-region		box block 0 $x 0 $y 0 $z
+lattice		fcc 1.0
+region		box block 0 1 0 1 0 1
 create_box	1 box
-create_atoms	1 box
 mass		1 1.0
 
 pair_style	lj/cut 2.5
diff --git a/examples/mdi/in.sequence b/examples/mdi/in.sequence.python
similarity index 100%
rename from examples/mdi/in.sequence
rename to examples/mdi/in.sequence.python
diff --git a/examples/mdi/in.series.alone b/examples/mdi/in.series.alone
new file mode 100644
index 0000000000..d08b72d386
--- /dev/null
+++ b/examples/mdi/in.series.alone
@@ -0,0 +1,43 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        ifile loop 3
+variable        rho index 0.7 0.8 0.9
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  lattice	fcc ${rho}
+  region	box block 0 $x 0 $y 0 $z
+  create_box	1 box
+  create_atoms	1 box
+  mass		1 1.0
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+
+  pair_style	lj/cut 2.5
+  pair_coeff	1 1 1.0 1.0 2.5
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  compute       1 all pressure NULL virial
+
+  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+  run           0
+
+  write_dump    all custom dump.series.alone.${ifile} &
+                id type x y z fx fy fz modify sort id
+
+  clear
+
+next ifile
+next rho
+
+jump SELF LOOP
diff --git a/examples/mdi/in.series.driver b/examples/mdi/in.series.driver
new file mode 100644
index 0000000000..d8b4df1f8c
--- /dev/null
+++ b/examples/mdi/in.series.driver
@@ -0,0 +1,48 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        ifile loop 3
+variable        rho index 0.7 0.8 0.9
+
+mdi             start
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  lattice	fcc ${rho}
+  region	box block 0 $x 0 $y 0 $z
+  create_box	1 box
+  create_atoms	1 box
+  mass		1 1.0
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes external yes
+  variable      epress equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3]
+
+  run           0
+
+  write_dump    all custom dump.series.driver.${ifile} &
+                id type x y z f_1[1] f_1[2] f_1[3] modify sort id
+  
+  # cannot do "clear" b/c will shutdown MDI engine
+  # have to 
+
+  clear
+
+next ifile
+next rho
+
+jump SELF LOOP
+
+mdi             stop
diff --git a/examples/mdi/in.series.driver.plugin b/examples/mdi/in.series.driver.plugin
new file mode 100644
index 0000000000..4a4364c447
--- /dev/null
+++ b/examples/mdi/in.series.driver.plugin
@@ -0,0 +1,44 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        ifile loop 3
+variable        rho index 0.7 0.8 0.9
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  lattice	fcc ${rho}
+  region	box block 0 $x 0 $y 0 $z
+  create_box	1 box
+  create_atoms	1 box
+  mass		1 1.0
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      epress equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
+                infile in.series.engine &
+                extra "-log log.series.engine.plugin" &
+                command "run 0"
+
+  write_dump    all custom dump.series.driver.${ifile} &
+                id type x y z f_1[1] f_1[2] f_1[3] modify sort id
+
+  clear
+
+next ifile
+next rho
+
+jump SELF LOOP
diff --git a/examples/mdi/in.series.engine b/examples/mdi/in.series.engine
new file mode 100644
index 0000000000..f3293e048d
--- /dev/null
+++ b/examples/mdi/in.series.engine
@@ -0,0 +1,17 @@
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+region		box block 0 1 0 1 0 1
+create_box	1 box
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
diff --git a/examples/mdi/in.snapshot.alone b/examples/mdi/in.snapshot.alone
new file mode 100644
index 0000000000..cf9683be3f
--- /dev/null
+++ b/examples/mdi/in.snapshot.alone
@@ -0,0 +1,36 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+region		box block 0 $x 0 $y 0 $z
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+compute         1 all pressure NULL virial
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 500 dump.snapshot.alone &
+                id type x y z fx fy fz
+dump_modify     1 sort id
+
+run             1500
diff --git a/examples/mdi/in.snapshot.driver b/examples/mdi/in.snapshot.driver
new file mode 100644
index 0000000000..607a52a456
--- /dev/null
+++ b/examples/mdi/in.snapshot.driver
@@ -0,0 +1,41 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+region		box block 0 $x 0 $y 0 $z
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 500 virial yes
+
+compute         1 all pressure NULL virial
+variable        epress equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 500 dump.snapshot.driver &
+                id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+run             1500 pre no post no every 500 &
+                "print 'QM eng = $(f_2/atoms)'" & 
+                "print 'QM virial = $(v_epress) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
diff --git a/examples/mdi/in.snapshot.driver.plugin b/examples/mdi/in.snapshot.driver.plugin
new file mode 100644
index 0000000000..7592c5fb59
--- /dev/null
+++ b/examples/mdi/in.snapshot.driver.plugin
@@ -0,0 +1,46 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+region		box block 0 $x 0 $y 0 $z
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 500 virial yes
+
+compute         1 all pressure NULL virial
+variable        epress equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 500 dump.snapshot.driver &
+                id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
+                infile in.snapshot.engine &
+                extra "-log log.snapshot.engine.plugin" &
+                command """
+                run 1500 pre no post no every 500
+                "print 'QM eng = $(f_2/atoms)'"
+                "print 'QM virial = $(v_epress) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                """
diff --git a/examples/mdi/in.snapshot.engine b/examples/mdi/in.snapshot.engine
new file mode 100644
index 0000000000..f3293e048d
--- /dev/null
+++ b/examples/mdi/in.snapshot.engine
@@ -0,0 +1,17 @@
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+region		box block 0 1 0 1 0 1
+create_box	1 box
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
diff --git a/examples/mdi/sequence_driver.py b/examples/mdi/sequence_driver.py
index f15b2d4921..b0b26f6d7f 100644
--- a/examples/mdi/sequence_driver.py
+++ b/examples/mdi/sequence_driver.py
@@ -303,5 +303,5 @@ if not plugin:
 
 if plugin:
   world = MPI.COMM_WORLD
-  plugin_args += " -mdi \"-role ENGINE -name lammps -method LINK\""
+  plugin_args += " -mdi \"-role ENGINE -name LMP -method LINK\""
   mdi.MDI_Launch_plugin(plugin,plugin_args,world,perform_tasks,None)
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index 7ef03f0e7a..9a6e415a8c 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -48,19 +48,20 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   virialflag = 0;
   addflag = 1;
   every = 1;
+  extflag = 0;
 
   int iarg = 3;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"virial") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      if (strcmp(arg[iarg],"yes") == 0) virialflag = 1;
-      else if (strcmp(arg[iarg],"no") == 0) virialflag = 0;
+      if (strcmp(arg[iarg+1],"yes") == 0) virialflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) virialflag = 0;
       else error->all(FLERR,"Illegal fix mdi/qm command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"add") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      if (strcmp(arg[iarg],"yes") == 0) addflag = 1;
-      else if (strcmp(arg[iarg],"no") == 0) addflag = 0;
+      if (strcmp(arg[iarg+1],"yes") == 0) addflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) addflag = 0;
       else error->all(FLERR,"Illegal fix mdi/qm command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"every") == 0) {
@@ -68,6 +69,12 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
       every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (every <= 0) error->all(FLERR,"Illegal fix mdi/qm command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"external") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg+1],"yes") == 0) extflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) extflag = 0;
+      else error->all(FLERR,"Illegal fix mdi/qm command");
+      iarg += 2;
     } else error->all(FLERR,"Illegal fix mdi/qm command");
   }
 
@@ -77,10 +84,14 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   global_freq = every;
   extscalar = 1;
 
+  peratom_flag = 1;
+  size_peratom_cols = 3;
+  peratom_freq = every;
+  extvector = 0;
+
   if (virialflag) {
     vector_flag = 1;
     size_vector = 6;
-    extvector = 1;
   }
 
   if (addflag) {
@@ -135,7 +146,7 @@ FixMDIQM::~FixMDIQM()
   // send exit command to engine if it is a stand-alone code
   // for plugin, this happens in MDIPlugin::plugin_wrapper()
 
-  if (!plugin) {
+  if (!plugin && !extflag) {
     int ierr = MDI_Send_command("EXIT", mdicomm);
     if (ierr) error->all(FLERR, "MDI: EXIT command");
   }
@@ -169,6 +180,8 @@ void FixMDIQM::init()
   // also initializes mdicomm
   // set plugin = 0/1 for engine = stand-alone code vs plugin library
 
+  if (!extflag) {
+
   if (mdicomm == MDI_COMM_NULL) {
     MDI_Get_communicator(&mdicomm, 0);
     if (mdicomm == MDI_COMM_NULL) {
@@ -185,16 +198,23 @@ void FixMDIQM::init()
     }
   }
 
+  } else {
+    plugin = 0;
+    mdicomm = lmp->mdicomm;
+  }
+
   // send natoms, atom types, and simulation box to engine
   // this will trigger setup of a new system
   // subsequent calls in post_force() will be for same system until new init()
 
+  reallocate();
+
   int ierr = MDI_Send_command(">NATOMS", mdicomm);
   if (ierr) error->all(FLERR, "MDI: >NATOMS command");
   int n = static_cast<int> (atom->natoms);
   ierr = MDI_Send(&n, 1, MDI_INT, mdicomm);
   if (ierr) error->all(FLERR, "MDI: >NATOMS data");
-  
+
   send_types();
   send_box();
 }
@@ -293,31 +313,25 @@ void FixMDIQM::post_force(int vflag)
   }
 
   // optionally request pressure tensor from MDI engine, convert to virial
-  // divide by nprocs so each proc stores a portion
-  //   MPI_Allreduce is performed in compute_vector()
   // qm_virial = fix output for global QM virial
 
   if (virialflag) {
-    double ptensor[6];
     ierr = MDI_Send_command("<STRESS", mdicomm);
     if (ierr) error->all(FLERR, "MDI: <STRESS command");
-    ierr = MDI_Recv(ptensor, 6, MDI_DOUBLE, mdicomm);
+    ierr = MDI_Recv(qm_virial, 6, MDI_DOUBLE, mdicomm);
     if (ierr) error->all(FLERR, "MDI: <STRESS data");
-    MPI_Bcast(ptensor, 6, MPI_DOUBLE, 0, world);
+    MPI_Bcast(qm_virial, 6, MPI_DOUBLE, 0, world);
 
-    double volume = domain->xprd * domain->yprd * domain->zprd;
-    for (int i = 0; i < 6; i++) {
-      ptensor[i] *= mdi2lmp_pressure;
-      qm_virial[i] = ptensor[i] * volume / force->nktv2p / nprocs;
-    }
-    sumflag = 0;
+    for (int i = 0; i < 6; i++)
+      qm_virial[i] *= mdi2lmp_pressure;
   }
 
   // optionally set fix->virial
+  // divide by nprocs so each proc stores a portion
 
   if (virialflag && addflag) {
     for (int i = 0; i < 6; i++)
-      virial[i] = qm_virial[i];
+      virial[i] = qm_virial[i]/nprocs;
   }
 }
 
@@ -343,14 +357,7 @@ double FixMDIQM::compute_scalar()
 
 double FixMDIQM::compute_vector(int n)
 {
-  // only sum across procs one time
-
-  if (sumflag == 0) {
-    MPI_Allreduce(qm_virial, qm_virial_all, 6, MPI_DOUBLE, MPI_SUM, world);
-    sumflag = 1;
-  }
-
-  return qm_virial_all[n];
+  return qm_virial[n];
 }
 
 /* ----------------------------------------------------------------------
@@ -388,7 +395,8 @@ void FixMDIQM::reallocate()
 
 void FixMDIQM::send_types()
 {
-  memset(ibuf1, 0, atom->natoms * sizeof(int));
+  int n = static_cast<int> (atom->natoms);
+  memset(ibuf1, 0, n * sizeof(int));
 
   // use local atomID to index into ordered ibuf1
 
@@ -402,10 +410,11 @@ void FixMDIQM::send_types()
     ibuf1[index] = type[i];
   }
 
-  int n = static_cast<int> (atom->natoms);
   MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world);
 
-  int ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm);
+  int ierr = MDI_Send_command(">TYPES", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >TYPES command");
+  ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm);
   if (ierr) error->all(FLERR, "MDI: >TYPES data");
 }
 
diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h
index 95b4bcbe6d..b805f7e3d2 100644
--- a/src/MDI/fix_mdi_qm.h
+++ b/src/MDI/fix_mdi_qm.h
@@ -40,7 +40,7 @@ class FixMDIQM : public Fix {
 
  private:
   int nprocs;
-  int virialflag,addflag,every;
+  int virialflag,addflag,extflag,every;
   int plugin;
   int maxlocal;
   int sumflag;
diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp
index 65e47e197a..9fdc1f8a04 100644
--- a/src/MDI/mdi_command.cpp
+++ b/src/MDI/mdi_command.cpp
@@ -31,8 +31,26 @@ void MDICommand::command(int narg, char **arg)
 
   if (strcmp(arg[0], "engine") == 0) {
     MDIEngine(lmp, narg - 1, &arg[1]);
+
   } else if (strcmp(arg[0], "plugin") == 0) {
     MDIPlugin(lmp, narg - 1, &arg[1]);
-  } else
-    error->all(FLERR, "Illegal mdi command");
+
+  } else if (strcmp(arg[0], "start") == 0) {
+    MDI_Comm mdicomm;
+    MDI_Get_communicator(&mdicomm, 0);
+    if (mdicomm == MDI_COMM_NULL) {
+      MDI_Accept_communicator(&mdicomm);
+      if (mdicomm == MDI_COMM_NULL) 
+        error->all(FLERR, "MDI unable to connect to stand-alone engine");
+    } else error->all(FLERR, "Cannot use mdi start in plugin mode");
+    lmp->mdicomm = mdicomm;
+
+  } else if (strcmp(arg[0], "stop") == 0) {
+
+    MDI_Comm mdicomm = lmp->mdicomm;
+    int ierr = MDI_Send_command("EXIT", mdicomm);
+    if (ierr) error->all(FLERR, "MDI: EXIT command");
+    lmp->mdicomm = MDI_COMM_NULL;
+
+  } else error->all(FLERR, "Illegal mdi command");
 }
diff --git a/src/lammps.cpp b/src/lammps.cpp
index c74983be43..d4c7288451 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -129,9 +129,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   version = (const char *) LAMMPS_VERSION;
   num_ver = utils::date2num(version);
 
-  clientserver = 0;
-  cslib = nullptr;
-  cscomm = 0;
+  external_comm = 0;
+  mdicomm = 0;
 
   skiprunflag = 0;
 
@@ -155,19 +154,16 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
 #endif
 
   // check if -mpicolor is first arg
-  // if so, then 2 apps were launched with one mpirun command
+  // if so, then 2 or more apps were launched with one mpirun command
   //   this means passed communicator (e.g. MPI_COMM_WORLD) is bigger than LAMMPS
-  //     e.g. for client/server coupling with another code
-  //     in the future LAMMPS might leverage this in other ways
   //   universe communicator needs to shrink to be just LAMMPS
   // syntax: -mpicolor color
-  //   color = integer for this app, different than other app(s)
+  //   color = integer for this app, different than any other app(s)
   // do the following:
   //   perform an MPI_Comm_split() to create a new LAMMPS-only subcomm
-  //   NOTE: this assumes other app(s) does same thing, else will hang!
+  //   NOTE: this assumes other app(s) make same call, else will hang!
   //   re-create universe with subcomm
-  //   store full multi-app comm in cscomm
-  //   cscomm is used by CSLIB package to exchange messages w/ other app
+  //   store comm that all apps belong to in external_comm
 
   int iarg = 1;
   if (narg-iarg >= 2 && (strcmp(arg[iarg],"-mpicolor") == 0 ||
@@ -178,7 +174,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     int color = atoi(arg[iarg+1]);
     MPI_Comm subcomm;
     MPI_Comm_split(communicator,color,me,&subcomm);
-    cscomm = communicator;
+    external_comm = communicator;
     communicator = subcomm;
     delete universe;
     universe = new Universe(this,communicator);
@@ -290,7 +286,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       logflag = iarg + 1;
       iarg += 2;
 
-    } else if (strcmp(arg[iarg],"-mpi") == 0 ||
+    } else if (strcmp(arg[iarg],"-mpicolor") == 0 ||
                strcmp(arg[iarg],"-m") == 0) {
       if (iarg+2 > narg)
         error->universe_all(FLERR,"Invalid command-line argument");
@@ -762,13 +758,13 @@ LAMMPS::~LAMMPS()
   delete [] suffix2;
   delete [] suffixp;
 
-  // free the MPI comm created by -mpi command-line arg processed in constructor
+  // free the MPI comm created by -mpicolor cmdline arg processed in constructor
   // it was passed to universe as if original universe world
   // may have been split later by partitions, universe will free the splits
   // free a copy of uorig here, so check in universe destructor will still work
 
   MPI_Comm copy = universe->uorig;
-  if (cscomm) MPI_Comm_free(&copy);
+  if (external_comm) MPI_Comm_free(&copy);
 
   delete input;
   delete universe;
diff --git a/src/lammps.h b/src/lammps.h
index 4f3e9cf110..04ab9a9673 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -61,13 +61,15 @@ class LAMMPS {
   char *suffix, *suffix2, *suffixp;    // suffixes to add to input script style names
   int suffix_enable;                   // 1 if suffixes are enabled, 0 if disabled
   char *exename;                       // pointer to argv[0]
-                                       //
+
   char ***packargs;                    // arguments for cmdline package commands
   int num_package;                     // number of cmdline package commands
-                                       //
-  int clientserver;                    // 0 = neither, 1 = client, 2 = server
-  void *cslib;                         // client/server messaging via CSlib
-  MPI_Comm cscomm;                     // MPI comm for client+server in mpi/one mode
+
+  MPI_Comm external_comm;      // MPI comm encompassing external programs
+                               // when multiple programs launched by mpirun
+                               // set by -mpicolor command line arg
+
+  int mdicomm;                 // for use with MDI code coupling library
 
   const char *match_style(const char *style, const char *name);
   static const char *installed_packages[];

From 9842879db188b008d7bd70bf385b1b65f1a964fa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 15 Jun 2022 08:14:53 -0400
Subject: [PATCH 363/585] fix typos

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

diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst
index 59efbdc5bd..30f3e550c5 100644
--- a/doc/src/kspace_style.rst
+++ b/doc/src/kspace_style.rst
@@ -129,8 +129,8 @@ Examples
 
    kspace_style pppm 1.0e-4
    kspace_style pppm/cg 1.0e-5 1.0e-6
-   kspace style msm 1.0e-4
-   kspace style scafacos fmm 1.0e-4
+   kspace_style msm 1.0e-4
+   kspace_style scafacos fmm 1.0e-4
    kspace_style none
 
 Used in input scripts:

From 1403a0dd94a4540c1561fc833d3bd2b73b03397a Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 15 Jun 2022 08:22:59 -0600
Subject: [PATCH 364/585] update affilication for Zhen Li

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

diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index aaac06a4a8..b5d704190e 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -657,7 +657,7 @@ advection-diffusion-reaction systems. The equations of motion of these
 DPD extensions are integrated through a modified velocity-Verlet (MVV)
 algorithm.
 
-**Author:** Zhen Li (Division of Applied Mathematics, Brown University)
+**Author:** Zhen Li (Department of Mechanical Engineering, Clemson University)
 
 **Supporting info:**
 

From 12d6983c9b8102216a829c207ef9b025a5c6eb4c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 15 Jun 2022 17:08:54 -0600
Subject: [PATCH 365/585] more example bug fixes

---
 examples/mdi/README                           | 288 +++---------------
 examples/mdi/Run.sh                           | 256 ++++++++++++++++
 examples/mdi/in.sequence.python               |   1 +
 examples/mdi/in.series.alone                  |   6 +-
 examples/mdi/in.series.driver                 |  15 +-
 examples/mdi/in.series.driver.plugin          |   6 +-
 examples/mdi/in.snapshot.driver.plugin        |   2 +-
 examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1  |  90 ------
 .../mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1  |  79 -----
 .../mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3  |  79 -----
 .../log.7Apr22.mdi.aimd.driver.plugin.g++.1   |  80 -----
 .../log.7Apr22.mdi.aimd.driver.plugin.g++.3   |  80 -----
 .../mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1  |  79 -----
 .../mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3  |  79 -----
 .../mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1  |  55 ----
 .../mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4  |  55 ----
 .../log.7Apr22.mdi.aimd.engine.plugin.g++.1   |  55 ----
 .../log.7Apr22.mdi.aimd.engine.plugin.g++.3   |  55 ----
 .../mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1  |  55 ----
 .../mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4  |  55 ----
 .../log.7Apr22.mdi.aimdpy.driver.mpi.g++.1    |   5 -
 .../log.7Apr22.mdi.aimdpy.driver.mpi.g++.2    |   5 -
 .../log.7Apr22.mdi.aimdpy.driver.tcp.g++.1    |   6 -
 .../log.7Apr22.mdi.aimdpy.driver.tcp.g++.2    |   6 -
 .../mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1    |  44 ---
 .../mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2    |  44 ---
 .../mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1    |  44 ---
 .../mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2    |  44 ---
 .../mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1    |  55 ----
 .../mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3    |  55 ----
 .../mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1    |  55 ----
 .../mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3    |  55 ----
 .../log.7Apr22.mdi.sequence.driver.mpi.g++.1  |   3 -
 .../log.7Apr22.mdi.sequence.driver.mpi.g++.2  |   3 -
 ...og.7Apr22.mdi.sequence.driver.plugin.g++.1 |   3 -
 ...og.7Apr22.mdi.sequence.driver.plugin.g++.3 |   3 -
 .../log.7Apr22.mdi.sequence.driver.tcp.g++.1  |   3 -
 .../log.7Apr22.mdi.sequence.driver.tcp.g++.2  |   3 -
 .../log.7Apr22.mdi.sequence.engine.mpi.g++.1  |  89 ------
 .../log.7Apr22.mdi.sequence.engine.mpi.g++.4  |  89 ------
 ...og.7Apr22.mdi.sequence.engine.plugin.g++.1 |  89 ------
 ...og.7Apr22.mdi.sequence.engine.plugin.g++.3 |  89 ------
 .../log.7Apr22.mdi.sequence.engine.tcp.g++.1  |  89 ------
 .../log.7Apr22.mdi.sequence.engine.tcp.g++.4  |  89 ------
 src/MDI/fix_mdi_qm.cpp                        |  79 +++--
 src/MDI/fix_mdi_qm.h                          |   2 +-
 src/MDI/mdi_command.cpp                       |  39 ++-
 src/lammps.cpp                                |   2 +-
 src/lammps.h                                  |   2 +-
 49 files changed, 389 insertions(+), 2175 deletions(-)
 create mode 100644 examples/mdi/Run.sh
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1
 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4

diff --git a/examples/mdi/README b/examples/mdi/README
index 9298e9c59c..9380e2e79a 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -21,9 +21,9 @@ a driver and couple to an engine that is either a stand-alone code or
 a plugin.  Examples for all these use cases are in this directory.
 The example commands below illustrate how to run all the variants.
 
-To use LAMMPS as a plugin engine, you must build it as a shared library.
-Something like this, which also builds the normal LAMMPS executable
-lmp_mpi:
+To use LAMMPS as a plugin engine, you must build it as a shared
+library.  Something like this with make, which also builds the normal
+LAMMPS executable lmp_mpi:
 
 cd src
 make yes-mdi
@@ -33,189 +33,59 @@ To use the serial_driver.py example you will need Python 3 with Numpy
 and mpi4py available in your Python.  Make sure LAMMPS and Python are
 using same the same version of MPI.
 
+5 use-case examples are explained below.
+
+See the Run.sh file for commands to run each of the examples
+in all the different modes.
+
+In the first 3 examples, results running with MDI should be identical
+to running without MDI (alone log files).  Example #4 has no non-MDI
+run.  Example #5 results should match the non-MDI run of example #1.
+
 -------------------------------------------------
 -------------------------------------------------
 
-* Example #1 = run ab inito MD (AIMD)
-  Two instances of LAMMPS operate as a driver and engine
-  As an engine, LAMMPS is a surrogate for a quantum code
+* Example #1 = run ab initio MD (AIMD)
+
+See the log aimd files.
+
+Two instances of LAMMPS operate as a driver and engine.  As an engine,
+LAMMPS is a surrogate for a quantum code.
 
 Note that the 2 input scripts in.aimd.alone and in.aimd.driver
 have an option for running in NVE vs NPT mode.  Comment in/out
 the appropriate line to change modes.  Nothing needs to be
 changed in the in.aimd.engine or in.aimd.engine.plugin scripts.
 
----
+-------------------------------------------------
+-------------------------------------------------
 
-Run the entire calculation with a single instance of LAMMPS by itself
-  results should be identical to running this example with MDI
+* Example #2 = run LAMMPS, compute QM forces on snapshots from a long run
 
-% lmp_mpi -log log.aimd.alone < in.aimd.alone
+See the log snapshot and dump snapshot files.
 
-With MDI, the thermo output of the driver should match the thermo
-output of the in.aimd.alone script.
-
----
-
-Run with TCP: 1 proc each
-
-% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp -in in.aimd.driver
-
-% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp -in in.aimd.engine
-
----
-
-Run with TCP: 3 procs + 4 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp -in in.aimd.driver
-
-% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp -in in.aimd.engine
-
----
-
-Run with MPI: 1 proc each
-
-% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi -in in.aimd.engine
-
----
-
-Run with MPI: 3 procs + 4 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi -in in.aimd.engine
-
----
-
-Run in plugin mode: 1 proc
-
-% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin
-
----
-
-Run in plugin mode: 3 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin
+Two instances of LAMMPS operate as a driver and engine. As an engine,
+LAMMPS is a surrogate for a quantum code
 
 -------------------------------------------------
 -------------------------------------------------
 
-* Example #1b = run LAMMPS, compute QM forces on snapshots from a long run
-  Two instances of LAMMPS operate as a driver and engine
-  As an engine, LAMMPS is a surrogate for a quantum code
+* Example #3 = run LAMMPS, compute QM forces on series of independent systems
 
----
+files See the log series and dump series files.
 
-Run the entire calculation with a single instance of LAMMPS by itself
-  results should be identical to running this example with MDI
-
-% lmp_mpi -log log.snapshot.alone < in.snapshot.alone
-
-With MDI, the thermo output of the driver should match the thermo
-output of the in.snapshot.alone script.  Likewise the dump file written
-by the driver should match dump.snapshot.alone.
-
----
-
-Run with TCP: 1 proc each
-
-% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp -in in.snapshot.driver
-
-% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp -in in.snapshot.engine
-
----
-
-Run with TCP: 3 procs + 4 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp -in in.snapshot.driver
-
-% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp -in in.snapshot.engine
-
----
-
-Run with MPI: 1 proc each
-
-% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi -in in.snapshot.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi -in in.snapshot.engine
-
----
-
-Run with MPI: 3 procs + 4 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi -in in.snapshot.engine
-
----
-
-Run in plugin mode: 1 proc
-
-% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin -in in.snapshot.driver.plugin
-
----
-
-Run in plugin mode: 3 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin -in in.snapshot.driver.plugin
+Two instances of LAMMPS operate as a driver and engine.  As an engine,
+LAMMPS is a surrogate for a quantum code
 
 -------------------------------------------------
 -------------------------------------------------
 
-* Example #1c = run LAMMPS, compute QM forces on series of independent systems
-  Two instances of LAMMPS operate as a driver and engine
-  As an engine, LAMMPS is a surrogate for a quantum code
+* Example #4 = Python driver runs a sequence of unrelated LAMMPS calculations
 
----
+See the log sequence files.
 
-Run the entire calculation with a single instance of LAMMPS by itself
-  results should be identical to running this example with MDI
-
-% lmp_mpi -log log.series.alone < in.series.alone
-
-With MDI, the thermo output of the driver should match the thermo
-output of the in.series.alone script.  Likewise the dump files written
-by the driver should match dump.series.alone files.
-
----
-
-Run with TCP: 1 proc each
-
-% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp -in in.series.driver
-
-% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp -in in.series.engine
-
----
-
-Run with TCP: 3 procs + 4 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp -in in.series.driver
-
-% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp -in in.series.engine
-
----
-
-Run with MPI: 1 proc each
-
-% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi -in in.series.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi -in in.series.engine
-
----
-
-Run with MPI: 3 procs + 4 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi -in in.series.engine
-
----
-
-Run in plugin mode: 1 proc
-
-% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin -in in.series.driver.plugin
-
----
-
-Run in plugin mode: 3 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin -in in.series.driver.plugin
-
--------------------------------------------------
--------------------------------------------------
-
-* Example #2 = Python driver runs a sequence of unrelated LAMMPS calculations
-  Each calculation can be a single-point evaluation, MD run, or minimization
+Each calculation can be a single-point evaluation, MD run, or
+minimization
 
 The sequence_driver.py code allows for optional switches in addition
 to -mdi (required) and the -plugin and -plugin_args switches which are
@@ -244,101 +114,21 @@ copied here:
 #   -seed 12345
 #     random number seed > 0, default = 12345
 
----
-
-Run with TCP: 1 proc each
-
-% python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021"
-
-% lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence.python
-
----
-
-Run with TCP: 2 proc + 4 procs
-
-% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021"
-
-% mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence.python
-
----
-
-Run with MPI: 1 proc each
-
-% mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence.python
-
----
-
-Run with MPI: 2 procs + 4 procs
-
-% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence -in in.sequence.python
-
----
-
-Run in plugin mode: 1 proc
-
-% python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence".python
-
----
-
-Run in plugin mode: 3 procs
-
-% mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence".python
-
 -------------------------------------------------
 -------------------------------------------------
 
-* Example #3 = run AIMD with Python driver code and 2 LAMMPS instances as engines
-  First LAMMPS instance performs the MD timestepping
-  Second LAMMPS instance is surrogate QM = computes forces
+* Example #5 = run AIMD with Python driver code and 2 LAMMPS instances as engines
+
+See the log aimdpy files.
+
+First LAMMPS instance performs the MD timestepping.  Second LAMMPS
+instance is surrogate QM to compute forces.
 
 The aimd_driver.py code allows for an optional switch in addition to
 -mdi (required) and the -plugin and -plugin_args swiches which are
 used to link to the 2 engines as a plugin libraries.  The example run
 commands below use the default values of the optional switch.  The
-switch is also explained the top of the file; the info is copied
-here:
+switch is also explained the top of the file; the info is copied here:
 
 #   -nsteps 5
 #     number of timesteps in dynamics runs, default = 5
-
----
-
-Run the entire calculation with a single instance of LAMMPS by itself
-  results should be identical to running this example with MDI
-
-% lmp_mpi -log log.aimd.alone < in.aimd.alone
-
-With MDI, the driver prints the QM and Total energies.  These should
-match the PotEng and TotEng output of the in.aimd.alone script.
-
----
-
-Run with TCP: 1 proc each
-
-% python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021"
-
-% lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimd.mm -in in.aimd.mm
-
-% lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimd.qm -in in.aimd.qm
-
----
-
-Run with TCP: 2 procs + 2 procs + 3 procs
-
-% mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021"
-
-% mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimd.mm -in in.aimd.mm
-
-% mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimd.qm -in in.aimd.qm
-
----
-
-Run with MPI: 1 proc each
-
-% mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm -in in.aimd.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm -in in.aimd.qm
-
----
-
-Run with MPI: 2 procs + 2 procs + 3 procs
-
-% mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm -in in.aimd.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm -in in.aimd.qm
diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh
new file mode 100644
index 0000000000..55c5638841
--- /dev/null
+++ b/examples/mdi/Run.sh
@@ -0,0 +1,256 @@
+# Run all the examples
+
+# -------------------------------------------------
+# -------------------------------------------------
+
+# Example 1
+
+# ---
+
+# Run without MDI
+
+lmp_mpi -log log.aimd.alone.1 < in.aimd.alone
+
+# ---
+
+# Run with TCP: 1 proc each
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.1 -in in.aimd.driver &
+
+lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.1 -in in.aimd.engine
+
+# ---
+
+# Run with TCP: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.3 -in in.aimd.driver &
+
+mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.4 -in in.aimd.engine
+
+# ---
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.1 -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.1 -in in.aimd.engine
+
+# ---
+
+# Run with MPI: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.3 -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.4 -in in.aimd.engine
+
+# ---
+
+# Run in plugin mode: 1 proc
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin.1 -in in.aimd.driver.plugin
+mv log.aimd.engine.plugin log.aimd.engine.plugin.1
+
+# ---
+
+# Run in plugin mode: 3 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin.3 -in in.aimd.driver.plugin
+mv log.aimd.engine.plugin log.aimd.engine.plugin.3
+
+# -------------------------------------------------
+# -------------------------------------------------
+
+# Example 2
+
+# ---
+
+# Run without MDI
+
+lmp_mpi -log log.snapshot.alone.1 < in.snapshot.alone
+mv dump.snapshot.alone dump.snapshot.alone.1
+
+# ---
+
+# Run with TCP: 1 proc each
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.1 -in in.snapshot.driver &
+
+lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.1 -in in.snapshot.engine
+mv dump.snapshot.driver dump.snapshot.driver.tcp.1
+
+# ---
+
+# Run with TCP: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver &
+
+mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine
+mv dump.snapshot.driver dump.snapshot.driver.tcp.3
+
+# ---
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.1 -in in.snapshot.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.1 -in in.snapshot.engine
+mv dump.snapshot.driver dump.snapshot.driver.mpi.1
+
+# ---
+
+# Run with MPI: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine
+mv dump.snapshot.driver dump.snapshot.driver.mpi.3
+
+# ---
+
+# Run in plugin mode: 1 proc
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin.1 -in in.snapshot.driver.plugin
+mv log.snapshot.engine.plugin log.snapshot.engine.plugin.1
+mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.1
+
+# ---
+
+# Run in plugin mode: 3 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin.3 -in in.snapshot.driver.plugin
+mv log.snapshot.engine.plugin log.snapshot.engine.plugin.3
+mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.3
+
+# -------------------------------------------------
+# -------------------------------------------------
+
+# Example 3
+
+# ---
+
+# Run without MDI
+
+lmp_mpi -log log.series.alone.1 < in.series.alone
+mv dump.series.alone dump.series.alone.1
+
+# ---
+
+# Run with TCP: 1 proc each
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.1 -in in.series.driver &
+
+lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.1 -in in.series.engine
+mv dump.series.driver dump.series.driver.tcp.1
+
+# ---
+
+# Run with TCP: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver &
+
+mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine
+mv dump.series.driver dump.series.driver.tcp.3
+
+# ---
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.1 -in in.series.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.1 -in in.series.engine
+mv dump.series.driver dump.series.driver.mpi.1
+
+# ---
+
+# Run with MPI: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine
+mv dump.series.driver dump.series.driver.mpi.3
+
+# ---
+
+# Run in plugin mode: 1 proc
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin.1 -in in.series.driver.plugin
+mv log.series.engine.plugin log.series.engine.plugin.1
+mv dump.series.driver.plugin dump.series.driver.plugin.1
+
+# ---
+
+# Run in plugin mode: 3 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin.3 -in in.series.driver.plugin
+mv log.series.engine.plugin log.series.engine.plugin.3
+mv dump.series.driver.plugin dump.series.driver.plugin.3
+
+# -------------------------------------------------
+# -------------------------------------------------
+
+# Example 4
+
+# ---
+
+# Run with TCP: 1 proc each
+
+python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" &
+
+lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.1 -in in.sequence.python
+
+# ---
+
+# Run with TCP: 2 proc + 4 procs
+
+mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" &
+
+mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.4 -in in.sequence.python
+
+# ---
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence.engine.mpi.1 -in in.sequence.python
+
+# ---
+
+# Run with MPI: 2 procs + 4 procs
+
+mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence.engine.mpi.4 -in in.sequence.python
+
+# ---
+
+# Run in plugin mode: 1 proc
+
+python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence.engine.plugin.1 -in in.sequence".python
+
+# ---
+
+# Run in plugin mode: 3 procs
+
+mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence.engine.plugin.3 -in in.sequence".python
+
+# -------------------------------------------------
+# -------------------------------------------------
+
+# Example 5
+
+# ---
+
+# Run with TCP: 1 proc each
+
+python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" &
+
+lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimd.mm &
+
+lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimd.qm
+
+# ---
+
+# Run with TCP: 2 procs + 2 procs + 3 procs
+
+mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" &
+
+mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimd.mm.tcp.2 -in in.aimd.mm &
+
+mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimd.qm.tcp.3 -in in.aimd.qm
+
+# ---
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm.mpi.1 -in in.aimd.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm.qm.1 -in in.aimd.qm
+
+# ---
+
+# Run with MPI: 2 procs + 2 procs + 3 procs
+
+mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm.mpi.2 -in in.aimd.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm.mpi.3 -in in.aimd.qm
diff --git a/examples/mdi/in.sequence.python b/examples/mdi/in.sequence.python
index c094326ae7..6f28922a66 100644
--- a/examples/mdi/in.sequence.python
+++ b/examples/mdi/in.sequence.python
@@ -19,3 +19,4 @@ fix             1 all nve
 thermo          10
 
 mdi             engine
+
diff --git a/examples/mdi/in.series.alone b/examples/mdi/in.series.alone
index d08b72d386..f359581c50 100644
--- a/examples/mdi/in.series.alone
+++ b/examples/mdi/in.series.alone
@@ -4,7 +4,6 @@ variable	x index 5
 variable	y index 5
 variable	z index 5
 
-variable        ifile loop 3
 variable        rho index 0.7 0.8 0.9
 
 label LOOP
@@ -32,12 +31,11 @@ label LOOP
 
   run           0
 
-  write_dump    all custom dump.series.alone.${ifile} &
-                id type x y z fx fy fz modify sort id
+  write_dump    all custom dump.series.alone &
+                id type x y z fx fy fz modify sort id append yes
 
   clear
 
-next ifile
 next rho
 
 jump SELF LOOP
diff --git a/examples/mdi/in.series.driver b/examples/mdi/in.series.driver
index d8b4df1f8c..4089dd66ec 100644
--- a/examples/mdi/in.series.driver
+++ b/examples/mdi/in.series.driver
@@ -4,10 +4,9 @@ variable	x index 5
 variable	y index 5
 variable	z index 5
 
-variable        ifile loop 3
 variable        rho index 0.7 0.8 0.9
 
-mdi             start
+mdi             connect
 
 label LOOP
 
@@ -25,24 +24,20 @@ label LOOP
   neighbor	0.3 bin
   neigh_modify	delay 0 every 1 check yes
 
-  fix           1 all mdi/qm add no virial yes external yes
+  fix           1 all mdi/qm add no virial yes connect no
   variable      epress equal (f_1[1]+f_1[2]+f_1[3])/3
 
   thermo_style  custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3]
 
   run           0
 
-  write_dump    all custom dump.series.driver.${ifile} &
-                id type x y z f_1[1] f_1[2] f_1[3] modify sort id
+  write_dump    all custom dump.series.driver &
+                id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
   
-  # cannot do "clear" b/c will shutdown MDI engine
-  # have to 
-
   clear
 
-next ifile
 next rho
 
 jump SELF LOOP
 
-mdi             stop
+mdi             exit
diff --git a/examples/mdi/in.series.driver.plugin b/examples/mdi/in.series.driver.plugin
index 4a4364c447..8096b56886 100644
--- a/examples/mdi/in.series.driver.plugin
+++ b/examples/mdi/in.series.driver.plugin
@@ -4,7 +4,6 @@ variable	x index 5
 variable	y index 5
 variable	z index 5
 
-variable        ifile loop 3
 variable        rho index 0.7 0.8 0.9
 
 label LOOP
@@ -33,12 +32,11 @@ label LOOP
                 extra "-log log.series.engine.plugin" &
                 command "run 0"
 
-  write_dump    all custom dump.series.driver.${ifile} &
-                id type x y z f_1[1] f_1[2] f_1[3] modify sort id
+  write_dump    all custom dump.series.driver.plugin &
+                id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
 
   clear
 
-next ifile
 next rho
 
 jump SELF LOOP
diff --git a/examples/mdi/in.snapshot.driver.plugin b/examples/mdi/in.snapshot.driver.plugin
index 7592c5fb59..2fdca3f6cd 100644
--- a/examples/mdi/in.snapshot.driver.plugin
+++ b/examples/mdi/in.snapshot.driver.plugin
@@ -32,7 +32,7 @@ thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
 
 thermo          100
 
-dump            1 all custom 500 dump.snapshot.driver &
+dump            1 all custom 500 dump.snapshot.driver.plugin &
                 id type x y z f_2[1] f_2[2] f_2[3]
 dump_modify     1 sort id
 
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1
deleted file mode 100644
index 5fa3743530..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1
+++ /dev/null
@@ -1,90 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-run             5
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 0.00427098 on 1 procs for 5 steps with 500 atoms
-
-Performance: 505739.085 tau/day, 1170.692 timesteps/s
-73.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0038665  | 0.0038665  | 0.0038665  |   0.0 | 90.53
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0001297  | 0.0001297  | 0.0001297  |   0.0 |  3.04
-Output  | 0.00014902 | 0.00014902 | 0.00014902 |   0.0 |  3.49
-Modify  | 6.5249e-05 | 6.5249e-05 | 6.5249e-05 |   0.0 |  1.53
-Other   |            | 6.054e-05  |            |       |  1.42
-
-Nlocal:            500 ave         500 max         500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:           1956 ave        1956 max        1956 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          19500 ave       19500 max       19500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 19500
-Ave neighs/atom = 39
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1
deleted file mode 100644
index d817aed5a3..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1
+++ /dev/null
@@ -1,79 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-run             5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 0.0029525 on 1 procs for 5 steps with 500 atoms
-
-Performance: 731582.413 tau/day, 1693.478 timesteps/s
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.2632e-05 | 1.2632e-05 | 1.2632e-05 |   0.0 |  0.43
-Output  | 0.00010561 | 0.00010561 | 0.00010561 |   0.0 |  3.58
-Modify  | 0.0028043  | 0.0028043  | 0.0028043  |   0.0 | 94.98
-Other   |            | 3e-05      |            |       |  1.02
-
-Nlocal:            500 ave         500 max         500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            166 ave         166 max         166 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -1
-Ave neighs/atom = -0.002
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3
deleted file mode 100644
index eaf806cfc9..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3
+++ /dev/null
@@ -1,79 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 3 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-run             5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 0.00315597 on 3 procs for 5 steps with 500 atoms
-
-Performance: 684416.574 tau/day, 1584.298 timesteps/s
-99.5% CPU use with 3 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.769e-05  | 3.7059e-05 | 4.7808e-05 |   0.0 |  1.17
-Output  | 0.00011556 | 0.00015516 | 0.00021954 |   0.0 |  4.92
-Modify  | 0.002819   | 0.0028366  | 0.0028599  |   0.0 | 89.88
-Other   |            | 0.0001272  |            |       |  4.03
-
-Nlocal:        166.667 ave         200 max         150 min
-Histogram: 2 0 0 0 0 0 0 0 0 1
-Nghost:        55.3333 ave          92 max          32 min
-Histogram: 1 1 0 0 0 0 0 0 0 1
-Neighs:              0 ave           0 max           0 min
-Histogram: 3 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -3
-Ave neighs/atom = -0.006
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1
deleted file mode 100644
index dea662c157..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1
+++ /dev/null
@@ -1,80 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd plugin
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-mdi             plugin lammps mdi "-role ENGINE -name lammps -method LINK"                 infile in.aimd.engine extra "-log log.aimd.engine.plugin"                 command "run 5"
-run 5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 0.00396559 on 1 procs for 5 steps with 500 atoms
-
-Performance: 544685.246 tau/day, 1260.845 timesteps/s
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.5936e-05 | 1.5936e-05 | 1.5936e-05 |   0.0 |  0.40
-Output  | 0.00011527 | 0.00011527 | 0.00011527 |   0.0 |  2.91
-Modify  | 0.0038025  | 0.0038025  | 0.0038025  |   0.0 | 95.89
-Other   |            | 3.184e-05  |            |       |  0.80
-
-Nlocal:            500 ave         500 max         500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            166 ave         166 max         166 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -1
-Ave neighs/atom = -0.002
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3
deleted file mode 100644
index ff9e2dd8f5..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3
+++ /dev/null
@@ -1,80 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 3 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd plugin
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-mdi             plugin lammps mdi "-role ENGINE -name lammps -method LINK"                 infile in.aimd.engine extra "-log log.aimd.engine.plugin"                 command "run 5"
-run 5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 0.00287217 on 3 procs for 5 steps with 500 atoms
-
-Performance: 752045.581 tau/day, 1740.846 timesteps/s
-99.1% CPU use with 3 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.6368e-05 | 3.9139e-05 | 5.1029e-05 |   0.0 |  1.36
-Output  | 9.6932e-05 | 0.00012081 | 0.00016442 |   0.0 |  4.21
-Modify  | 0.0026109  | 0.0026258  | 0.0026494  |   0.0 | 91.42
-Other   |            | 8.637e-05  |            |       |  3.01
-
-Nlocal:        166.667 ave         200 max         150 min
-Histogram: 2 0 0 0 0 0 0 0 0 1
-Nghost:        55.3333 ave          92 max          32 min
-Histogram: 1 1 0 0 0 0 0 0 0 1
-Neighs:              0 ave           0 max           0 min
-Histogram: 3 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -3
-Ave neighs/atom = -0.006
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1
deleted file mode 100644
index 1ff358e269..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1
+++ /dev/null
@@ -1,79 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-run             5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 1.20486 on 1 procs for 5 steps with 500 atoms
-
-Performance: 1792.736 tau/day, 4.150 timesteps/s
-0.1% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 2.4487e-05 | 2.4487e-05 | 2.4487e-05 |   0.0 |  0.00
-Output  | 0.00026499 | 0.00026499 | 0.00026499 |   0.0 |  0.02
-Modify  | 1.2045     | 1.2045     | 1.2045     |   0.0 | 99.97
-Other   |            | 6.184e-05  |            |       |  0.01
-
-Nlocal:            500 ave         500 max         500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            166 ave         166 max         166 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -1
-Ave neighs/atom = -0.002
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:08
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3
deleted file mode 100644
index 6abf6b3928..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3
+++ /dev/null
@@ -1,79 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 3 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-run             5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 1.19983 on 3 procs for 5 steps with 500 atoms
-
-Performance: 1800.259 tau/day, 4.167 timesteps/s
-66.7% CPU use with 3 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 4.604e-06  | 4.8462e-05 | 7.527e-05  |   0.0 |  0.00
-Output  | 0.00015266 | 0.00020593 | 0.00031177 |   0.0 |  0.02
-Modify  | 1.1993     | 1.1994     | 1.1994     |   0.0 | 99.96
-Other   |            | 0.0002123  |            |       |  0.02
-
-Nlocal:        166.667 ave         200 max         150 min
-Histogram: 2 0 0 0 0 0 0 0 0 1
-Nghost:        55.3333 ave          92 max          32 min
-Histogram: 1 1 0 0 0 0 0 0 0 1
-Neighs:              0 ave           0 max           0 min
-Histogram: 3 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -3
-Ave neighs/atom = -0.006
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:08
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1
deleted file mode 100644
index 615dae0578..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4 b/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4
deleted file mode 100644
index 88d5c66892..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1
deleted file mode 100644
index 615dae0578..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3
deleted file mode 100644
index fb8034972f..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 3 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1
deleted file mode 100644
index 72becb2bba..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:01
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4 b/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4
deleted file mode 100644
index 3154bd0b27..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:01
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1
deleted file mode 100644
index 741e8a1dfe..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1
+++ /dev/null
@@ -1,5 +0,0 @@
-Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
-Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
-Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
-Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
-Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2
deleted file mode 100644
index 741e8a1dfe..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2
+++ /dev/null
@@ -1,5 +0,0 @@
-Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
-Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
-Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
-Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
-Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1
deleted file mode 100644
index 2205a0f051..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1
+++ /dev/null
@@ -1,6 +0,0 @@
-Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
-Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
-Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
-Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
-Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
-Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2
deleted file mode 100644
index 2205a0f051..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2
+++ /dev/null
@@ -1,6 +0,0 @@
-Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
-Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
-Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
-Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
-Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
-Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1
deleted file mode 100644
index 55825ab30a..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1
+++ /dev/null
@@ -1,44 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-mdi             engine
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44            0            0      2.15568    1.2132167 
-       1    1.4377309            0            0    2.1522832     1.211305 
-       2     1.430825            0            0     2.141945    1.2054866 
-       3    1.4189655            0            0    2.1241913    1.1954949 
-       4    1.4016029            0            0    2.0981995    1.1808667 
-       5    1.3779738            0            0    2.0628267    1.1609589 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2
deleted file mode 100644
index 4c636b8486..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2
+++ /dev/null
@@ -1,44 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 2 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-mdi             engine
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44            0            0      2.15568    1.2132167 
-       1    1.4377309            0            0    2.1522832     1.211305 
-       2     1.430825            0            0     2.141945    1.2054866 
-       3    1.4189655            0            0    2.1241913    1.1954949 
-       4    1.4016029            0            0    2.0981995    1.1808667 
-       5    1.3779738            0            0    2.0628267    1.1609589 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1
deleted file mode 100644
index 7eb94ac4c6..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1
+++ /dev/null
@@ -1,44 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-mdi             engine
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44            0            0      2.15568    1.2132167 
-       1    1.4377309            0            0    2.1522832     1.211305 
-       2     1.430825            0            0     2.141945    1.2054866 
-       3    1.4189655            0            0    2.1241913    1.1954949 
-       4    1.4016029            0            0    2.0981995    1.1808667 
-       5    1.3779738            0            0    2.0628267    1.1609589 
-Total wall time: 0:00:11
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2
deleted file mode 100644
index 6d253ee790..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2
+++ /dev/null
@@ -1,44 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 2 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-mdi             engine
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44            0            0      2.15568    1.2132167 
-       1    1.4377309            0            0    2.1522832     1.211305 
-       2     1.430825            0            0     2.141945    1.2054866 
-       3    1.4189655            0            0    2.1241913    1.1954949 
-       4    1.4016029            0            0    2.0981995    1.1808667 
-       5    1.3779738            0            0    2.0628267    1.1609589 
-Total wall time: 0:00:11
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1
deleted file mode 100644
index e75a12c948..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3
deleted file mode 100644
index 5d6702100c..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 3 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1
deleted file mode 100644
index 8750392def..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:01
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3
deleted file mode 100644
index cd5d443e65..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 3 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:01
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1
deleted file mode 100644
index 86d23d382b..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce       0 2.0817e-16 -4.3021e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2
deleted file mode 100644
index 17e040d0d7..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce -2.2204e-16       0 2.2204e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce -2.498e-16 -1.8735e-16 -3.4001e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce -7.9103e-16 3.4694e-16 4.0246e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1
deleted file mode 100644
index 86d23d382b..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce       0 2.0817e-16 -4.3021e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3
deleted file mode 100644
index e634b156b8..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce -1.1102e-16 8.3267e-16 1.9429e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce 9.0206e-17 4.996e-16 1.5959e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce -1.4849e-15 -8.1879e-16 -1.7347e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1
deleted file mode 100644
index 86d23d382b..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce       0 2.0817e-16 -4.3021e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2
deleted file mode 100644
index 17e040d0d7..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce -2.2204e-16       0 2.2204e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce -2.498e-16 -1.8735e-16 -3.4001e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce -7.9103e-16 3.4694e-16 4.0246e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1
deleted file mode 100644
index 929cdce5cf..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 1 by 1 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4 b/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4
deleted file mode 100644
index ada69c6ca7..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 2 by 2 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1
deleted file mode 100644
index 929cdce5cf..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 1 by 1 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3
deleted file mode 100644
index df8d258715..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 1 by 3 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 1 by 3 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 3 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  3 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1
deleted file mode 100644
index 929cdce5cf..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 1 by 1 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4 b/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4
deleted file mode 100644
index ada69c6ca7..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 2 by 2 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index 9a6e415a8c..99f23f7e59 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -48,7 +48,7 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   virialflag = 0;
   addflag = 1;
   every = 1;
-  extflag = 0;
+  connectflag = 1;
 
   int iarg = 3;
   while (iarg < narg) {
@@ -69,10 +69,10 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
       every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (every <= 0) error->all(FLERR,"Illegal fix mdi/qm command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"external") == 0) {
+    } else if (strcmp(arg[iarg],"connect") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      if (strcmp(arg[iarg+1],"yes") == 0) extflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) extflag = 0;
+      if (strcmp(arg[iarg+1],"yes") == 0) connectflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) connectflag = 0;
       else error->all(FLERR,"Illegal fix mdi/qm command");
       iarg += 2;
     } else error->all(FLERR,"Illegal fix mdi/qm command");
@@ -100,8 +100,8 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
     thermo_energy = thermo_virial = 1;
   }
 
-  // mdicomm will be one-time initialized in init()
-  // cannot be done here for a plugin library, b/c mdi plugin command is later
+  // mdicomm will be initialized in init()
+  // cannot do here for a plugin library, b/c mdi plugin command comes later
 
   mdicomm = MDI_COMM_NULL;
 
@@ -143,10 +143,11 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
 FixMDIQM::~FixMDIQM()
 {
-  // send exit command to engine if it is a stand-alone code
-  // for plugin, this happens in MDIPlugin::plugin_wrapper()
+  // send exit command to stand-alone engine code
+  // for connnectflag = 0, this is done via "mdi exit" command
+  // for plugin, this is done in MDIPlugin::plugin_wrapper()
 
-  if (!plugin && !extflag) {
+  if (mdicomm != MDI_COMM_NULL && connectflag && !plugin) {
     int ierr = MDI_Send_command("EXIT", mdicomm);
     if (ierr) error->all(FLERR, "MDI: EXIT command");
   }
@@ -176,31 +177,47 @@ int FixMDIQM::setmask()
 
 void FixMDIQM::init()
 {
-  // one-time auto-detect whether engine is stand-alone code or plugin library
-  // also initializes mdicomm
-  // set plugin = 0/1 for engine = stand-alone code vs plugin library
-
-  if (!extflag) {
+  // set local mdicomm one-time only
+  // also set plugin = 0/1 for engine = stand-alone code vs plugin library
 
   if (mdicomm == MDI_COMM_NULL) {
-    MDI_Get_communicator(&mdicomm, 0);
-    if (mdicomm == MDI_COMM_NULL) {
-      plugin = 0;
-      MDI_Accept_communicator(&mdicomm);
-      if (mdicomm == MDI_COMM_NULL) 
-        error->all(FLERR, "MDI unable to connect to stand-alone engine");
-    } else {
-      plugin = 1;
-      int method;
-      MDI_Get_method(&method, mdicomm);
-      if (method != MDI_PLUGIN) 
-        error->all(FLERR, "MDI internal error for plugin engine");
-    }
-  }
 
-  } else {
-    plugin = 0;
-    mdicomm = lmp->mdicomm;
+    // this fix makes one-time connection to engine
+
+    if (connectflag) {
+      
+      // if MDI's mdicomm not set, need to Accept_comm() with stand-alone engine
+      // othewise are already connected to plugin engine
+
+      MDI_Get_communicator(&mdicomm, 0);
+
+      if (mdicomm == MDI_COMM_NULL) {
+        plugin = 0;
+        MDI_Accept_communicator(&mdicomm);
+        if (mdicomm == MDI_COMM_NULL) 
+          error->all(FLERR, "MDI unable to connect to stand-alone engine");
+
+      } else {
+        plugin = 1;
+        int method;
+        MDI_Get_method(&method, mdicomm);
+        if (method != MDI_PLUGIN) 
+          error->all(FLERR, "MDI internal error for plugin engine");
+      }
+ 
+    // connection should have been already made by "mdi connect" command
+    // only works for stand-alone engines
+
+    } else {
+      plugin = 0;
+
+      if (lmp->mdicomm == nullptr)  
+        error->all(FLERR,"Fix mdi/qm is not connected to engine via mdi connect");
+
+      int nbytes = sizeof(MDI_Comm);
+      char *ptrcomm = (char *) lmp->mdicomm;
+      memcpy(&mdicomm,ptrcomm,nbytes);
+    }
   }
 
   // send natoms, atom types, and simulation box to engine
diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h
index b805f7e3d2..2d6f4b0d23 100644
--- a/src/MDI/fix_mdi_qm.h
+++ b/src/MDI/fix_mdi_qm.h
@@ -40,7 +40,7 @@ class FixMDIQM : public Fix {
 
  private:
   int nprocs;
-  int virialflag,addflag,extflag,every;
+  int every,virialflag,addflag,connectflag;
   int plugin;
   int maxlocal;
   int sumflag;
diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp
index 9fdc1f8a04..96ba839dfc 100644
--- a/src/MDI/mdi_command.cpp
+++ b/src/MDI/mdi_command.cpp
@@ -16,13 +16,19 @@
 #include "error.h"
 #include "mdi_engine.h"
 #include "mdi_plugin.h"
+#include "memory.h"
 
 #include <cstring>
 
 using namespace LAMMPS_NS;
 
 /* ----------------------------------------------------------------------
-   mdi command: engine or plugin
+   mdi command: engine or plugin or connect or exit
+   engine is used when LAMMPS is an MDI engine, to start listening for requests
+   plugin is used when LAMMPS is an MDI driver to load a plugin library
+   connect and exit are used when LAMMPS is an MDI driver to 
+     (a) connect = setup comm with a stand-alone MDI engine
+     (b) exit = terminate comm with a stand-alone MDI engine
 ---------------------------------------------------------------------- */
 
 void MDICommand::command(int narg, char **arg)
@@ -35,22 +41,41 @@ void MDICommand::command(int narg, char **arg)
   } else if (strcmp(arg[0], "plugin") == 0) {
     MDIPlugin(lmp, narg - 1, &arg[1]);
 
-  } else if (strcmp(arg[0], "start") == 0) {
+  } else if (strcmp(arg[0], "connect") == 0) {
+
+    if (lmp->mdicomm != nullptr)
+      error->all(FLERR,"MDI cannot connect to already connected engine");
+
     MDI_Comm mdicomm;
     MDI_Get_communicator(&mdicomm, 0);
+
     if (mdicomm == MDI_COMM_NULL) {
       MDI_Accept_communicator(&mdicomm);
       if (mdicomm == MDI_COMM_NULL) 
         error->all(FLERR, "MDI unable to connect to stand-alone engine");
-    } else error->all(FLERR, "Cannot use mdi start in plugin mode");
-    lmp->mdicomm = mdicomm;
+    } else error->all(FLERR, "Cannot use mdi connect with plugin engine");
 
-  } else if (strcmp(arg[0], "stop") == 0) {
+    int nbytes = sizeof(MDI_Comm);
+    char *ptrcomm = (char *) memory->smalloc(nbytes,"mdi:mdicomm");
+    memcpy(ptrcomm,&mdicomm,nbytes);
+
+    lmp->mdicomm = (void *) ptrcomm;
+
+  } else if (strcmp(arg[0], "exit") == 0) {
+
+    if (lmp->mdicomm == nullptr)
+      error->all(FLERR,"MDI cannot send exit to unconnected engine");
+
+    MDI_Comm mdicomm;
+    int nbytes = sizeof(MDI_Comm);
+    char *ptrcomm = (char *) lmp->mdicomm;
+    memcpy(&mdicomm,ptrcomm,nbytes);
 
-    MDI_Comm mdicomm = lmp->mdicomm;
     int ierr = MDI_Send_command("EXIT", mdicomm);
     if (ierr) error->all(FLERR, "MDI: EXIT command");
-    lmp->mdicomm = MDI_COMM_NULL;
+
+    memory->sfree(ptrcomm);
+    lmp->mdicomm = nullptr;
 
   } else error->all(FLERR, "Illegal mdi command");
 }
diff --git a/src/lammps.cpp b/src/lammps.cpp
index d4c7288451..3ddfafeb5d 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -130,7 +130,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   num_ver = utils::date2num(version);
 
   external_comm = 0;
-  mdicomm = 0;
+  mdicomm = nullptr;
 
   skiprunflag = 0;
 
diff --git a/src/lammps.h b/src/lammps.h
index 04ab9a9673..4cdb873db9 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -69,7 +69,7 @@ class LAMMPS {
                                // when multiple programs launched by mpirun
                                // set by -mpicolor command line arg
 
-  int mdicomm;                 // for use with MDI code coupling library
+  void *mdicomm;               // for use with MDI code coupling library
 
   const char *match_style(const char *style, const char *name);
   static const char *installed_packages[];

From 9ca91bfe8010ce28167d7cc5e3f350bcb9e4fe8f Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 15 Jun 2022 18:14:27 -0600
Subject: [PATCH 366/585] Created two simple examples of compute sna/grid and
 sna/grid/local

---
 examples/snap/README.grid                 |  10 ++
 examples/snap/in.grid.snap                |  94 ++++++++++
 examples/snap/in.grid.tri                 | 143 +++++++---------
 examples/snap/log.15Jun22.grid.snap.g++.1 | 167 ++++++++++++++++++
 examples/snap/log.15Jun22.grid.snap.g++.4 | 168 ++++++++++++++++++
 examples/snap/log.15Jun22.grid.tri.g++.1  | 200 ++++++++++++++++++++++
 examples/snap/log.15Jun22.grid.tri.g++.4  | 200 ++++++++++++++++++++++
 7 files changed, 900 insertions(+), 82 deletions(-)
 create mode 100644 examples/snap/in.grid.snap
 create mode 100644 examples/snap/log.15Jun22.grid.snap.g++.1
 create mode 100644 examples/snap/log.15Jun22.grid.snap.g++.4
 create mode 100644 examples/snap/log.15Jun22.grid.tri.g++.1
 create mode 100644 examples/snap/log.15Jun22.grid.tri.g++.4

diff --git a/examples/snap/README.grid b/examples/snap/README.grid
index 9033c9d445..a552ce38ab 100644
--- a/examples/snap/README.grid
+++ b/examples/snap/README.grid
@@ -7,3 +7,13 @@ in.grid.test   # stress test of grid and grid/local
 in.grid.tri    #  grid with triclinic cell
 
 grid.py # access data from Python library interface
+
+For the LAMMPS public repo, the only examples that will be provided are:
+
+ in.grid.snap # simple test of grid and grid/local
+ in.grid.tri  # same for a triclinic box
+ log.15Jun22.grid.snap.g++.1
+ log.15Jun22.grid.snap.g++.4
+ log.15Jun22.grid.tri.g++.1
+ log.15Jun22.grid.tri.g++.4
+
diff --git a/examples/snap/in.grid.snap b/examples/snap/in.grid.snap
new file mode 100644
index 0000000000..08c95a004f
--- /dev/null
+++ b/examples/snap/in.grid.snap
@@ -0,0 +1,94 @@
+# Demonstrate calculation of SNAP bispectrum descriptors on a grid
+
+# CORRECTNESS: The two atom positions coincide with two of
+# the gridpoints, so c_b[2][1-5] should match c_mygrid[8][4-8].
+# The same is true for compute grid/local c_mygridlocal[8][4-11].
+# Local arrays can not be access directly in the script,
+# but they are printed out to file dump.blocal
+
+variable 	nrep index 1
+variable 	a index 3.316
+variable 	ngrid index 2
+
+units		metal
+atom_modify	map hash
+
+# generate the box and atom positions using a BCC lattice
+
+variable       	nx equal ${nrep}
+variable 	ny equal ${nrep}
+variable 	nz equal ${nrep}
+
+boundary	p p p
+
+lattice		custom $a &
+		a1 1 0 0 &
+		a2 0 1 0  &
+		a3 0 0 1 &
+		basis 0 0 0 &
+		basis 0.5 0.5 0.5 &
+
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	1 box
+create_atoms	1 box
+
+mass 		1 180.88
+
+# define atom compute and grid compute
+
+group 		snapgroup type 1
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quadratic equal 0
+variable 	switch equal 1
+
+variable 	snap_options string &
+		"${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} &
+		bzeroflag ${bzero} switchflag ${switch}"
+
+# build zero potential to satisfy compute sna/atom
+
+pair_style      zero ${rcutfac}
+pair_coeff      * *
+
+# define atom and grid computes
+
+compute       	b all sna/atom ${snap_options}
+compute 	mygrid all sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
+	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid ${ngrid} ${ngrid} ${ngrid} &
+	 	${snap_options}
+
+# define output
+
+variable	B5atom equal c_b[2][5]
+variable	B5grid equal c_mygrid[8][8]
+
+variable	rmse_global equal "sqrt(   &
+	 (c_mygrid[8][1] - x[2])^2 +      &
+	 (c_mygrid[8][2] - y[2])^2 +      &
+	 (c_mygrid[8][3] - z[2])^2 +      &
+	 (c_mygrid[8][4] - c_b[2][1])^2 + &
+	 (c_mygrid[8][5] - c_b[2][2])^2 + &
+	 (c_mygrid[8][6] - c_b[2][3])^2 + &
+	 (c_mygrid[8][7] - c_b[2][4])^2 + &
+	 (c_mygrid[8][8] - c_b[2][5])^2   &
+	 )"
+
+thermo_style	custom step v_B5atom v_B5grid v_rmse_global
+
+# this is the only way to view the local grid
+
+dump 1 all local 1000 dump.blocal c_mygridlocal[*]
+dump 2 all custom 1000 dump.batom id x y z c_b[*]
+
+# run
+
+run		0
+
diff --git a/examples/snap/in.grid.tri b/examples/snap/in.grid.tri
index f375c18c42..5283957eb8 100644
--- a/examples/snap/in.grid.tri
+++ b/examples/snap/in.grid.tri
@@ -1,4 +1,5 @@
-# Demonstrate bispectrum computes for triclinic cell
+# Demonstrate calculation of SNAP bispectrum
+# descriptors on a grid for triclinic cell
 
 # This triclinic cell has 6 times the volume of the single
 # unit cell used by in.grid
@@ -6,35 +7,37 @@
 # with each unit cell containing 2 atoms and the
 # reduced lattice vectors are [1 0 0], [1 1 0], and [1 1 1].
 # The grid is listed in x-fastest order
-# CORRECTNESS: thermo output for c_mygrid[*][7] should contain
-# the same 2 values that appear in c_mygrid[*][7] for in.grid,
-# 7.0663376 and 13.808803, corresponding to atom and insterstitial sites,
-# respectively, and with occurrences 12 and 36, respectively.
+
+# CORRECTNESS: The atom positions coincide with certain
+# gridpoints, so c_b[1][1-5] should match c_mygrid[1][4-8]
+# and c_b[7][1-5] should match c_mygrid[13][4-8].
+# Local arrays can not be access directly in the script,
+# but they are printed out to file dump.blocal.tri
 
 # Initialize simulation
 
-variable nsteps index 0
-variable nrep index 1
-variable a index 3.316
-variable ngrid index 4
+variable     	nrep index 1
+variable     	a index 3.316
+variable     	ngrid index 2
 
-variable ngridx equal 3*${ngrid}
-variable ngridy equal 2*${ngrid}
-variable ngridz equal 1*${ngrid}
+variable     	nrepx equal 3*${nrep}
+variable     	nrepy equal 2*${nrep}
+variable     	nrepz equal 1*${nrep}
 
-variable nrepx equal 1*${nrep}
-variable nrepy equal 1*${nrep}
-variable nrepz equal 1*${nrep}
+variable     	ngridx equal 3*${ngrid}
+variable     	ngridy equal 2*${ngrid}
+variable     	ngridz equal 1*${ngrid}
 
-units		metal
+units	     	metal
+atom_modify  	map hash sort 0 0
 
 # generate the box and atom positions using a BCC lattice
 
-variable nx equal ${nrepx}
-variable ny equal ${nrepy}
-variable nz equal ${nrepz}
+variable     	nx equal ${nrepx}
+variable     	ny equal ${nrepy}
+variable     	nz equal ${nrepz}
 
-boundary	p p p
+boundary     	p p p
 
 lattice		custom $a &
 		a1 1 0 0 &
@@ -42,20 +45,16 @@ lattice		custom $a &
 		a3 1 1 1 &
 		basis 0 0 0 &
 		basis 0.0 0.0 0.5 &
-#		origin 0.25 0.25 0.25
+		spacing 1 1 1
 
 box 		tilt large
 region		box prism 0 ${nx} 0 ${ny} 0 ${nz} ${ny} ${nz} ${nz}
 create_box	1 box
 create_atoms	1 box
 
-mass 1 180.88
+mass 		1 180.88
 
-# choose potential
-
-include Ta06A.snap
-
-# define grid compute and atom compute
+# define atom compute and grid compute
 
 group 		snapgroup type 1
 variable 	twojmax equal 2
@@ -65,71 +64,51 @@ variable 	rmin0 equal 0
 variable 	wj equal 1
 variable 	radelem equal 0.5
 variable 	bzero equal 0
-variable 	quad equal 0
+variable 	quadratic equal 0
 variable 	switch equal 1
 
-compute b all sna/atom &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
+variable 	snap_options string &
+		"${rcutfac} ${rfac0} ${twojmax} ${radelem} &
+		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} &
+		bzeroflag ${bzero} switchflag ${switch}"
 
-compute mygrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
+# build zero potential to satisfy compute sna/atom
+
+pair_style      zero ${rcutfac}
+pair_coeff      * *
+
+# define atom and grid computes
+
+compute       	b all sna/atom ${snap_options}
+compute 	mygrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} &
+	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid ${ngridx} ${ngridy} ${ngridz} &
+	 	${snap_options}
 
 # define output
 
-# mygrid is ngrid by (3+nbis) = 384x8
+variable	B5atom equal c_b[7][5]
+variable	B5grid equal c_mygrid[13][8]
 
-thermo_style	custom step temp ke pe vol &
-		c_mygrid[1][7] c_mygrid[2][7] c_mygrid[3][7] c_mygrid[4][7] c_mygrid[5][7] c_mygrid[6][7] c_mygrid[7][7] c_mygrid[8][7] c_mygrid[9][7] &
-		c_mygrid[10][7] c_mygrid[11][7] c_mygrid[12][7] c_mygrid[13][7] c_mygrid[14][7] c_mygrid[15][7] c_mygrid[16][7] c_mygrid[17][7] c_mygrid[18][7] c_mygrid[19][7] &
- 		c_mygrid[20][7] c_mygrid[21][7] c_mygrid[22][7] c_mygrid[23][7] c_mygrid[24][7] c_mygrid[25][7] c_mygrid[26][7] c_mygrid[27][7] c_mygrid[28][7] c_mygrid[29][7] &
- 		c_mygrid[30][7] c_mygrid[31][7] c_mygrid[32][7] c_mygrid[33][7] c_mygrid[34][7] c_mygrid[35][7] c_mygrid[36][7] c_mygrid[37][7] c_mygrid[38][7] c_mygrid[39][7] &
- 		c_mygrid[40][7] c_mygrid[41][7] c_mygrid[42][7] c_mygrid[43][7] c_mygrid[44][7] c_mygrid[45][7] c_mygrid[46][7] c_mygrid[47][7] c_mygrid[48][7] c_mygrid[49][7] &
- 		c_mygrid[50][7] c_mygrid[51][7] c_mygrid[52][7] c_mygrid[53][7] c_mygrid[54][7] c_mygrid[55][7] c_mygrid[56][7] c_mygrid[57][7] c_mygrid[58][7] c_mygrid[59][7] &
- 		c_mygrid[60][7] c_mygrid[61][7] c_mygrid[62][7] c_mygrid[63][7] c_mygrid[64][7] c_mygrid[65][7] c_mygrid[66][7] c_mygrid[67][7] c_mygrid[68][7] c_mygrid[69][7] &
- 		c_mygrid[70][7] c_mygrid[71][7] c_mygrid[72][7] c_mygrid[73][7] c_mygrid[74][7] c_mygrid[75][7] c_mygrid[76][7] c_mygrid[77][7] c_mygrid[78][7] c_mygrid[79][7] &
- 		c_mygrid[80][7] c_mygrid[81][7] c_mygrid[82][7] c_mygrid[83][7] c_mygrid[84][7] c_mygrid[85][7] c_mygrid[86][7] c_mygrid[87][7] c_mygrid[88][7] c_mygrid[89][7] &
- 		c_mygrid[90][7] c_mygrid[91][7] c_mygrid[92][7] c_mygrid[93][7] c_mygrid[94][7] c_mygrid[95][7] c_mygrid[96][7] c_mygrid[97][7] c_mygrid[98][7] c_mygrid[99][7] &
-		c_mygrid[100][7] c_mygrid[101][7] c_mygrid[102][7] c_mygrid[103][7] c_mygrid[104][7] c_mygrid[105][7] c_mygrid[106][7] c_mygrid[107][7] c_mygrid[108][7] c_mygrid[109][7] &
-		c_mygrid[110][7] c_mygrid[111][7] c_mygrid[112][7] c_mygrid[113][7] c_mygrid[114][7] c_mygrid[115][7] c_mygrid[116][7] c_mygrid[117][7] c_mygrid[118][7] c_mygrid[119][7] &
- 		c_mygrid[120][7] c_mygrid[121][7] c_mygrid[122][7] c_mygrid[123][7] c_mygrid[124][7] c_mygrid[125][7] c_mygrid[126][7] c_mygrid[127][7] c_mygrid[128][7] c_mygrid[129][7] &
- 		c_mygrid[130][7] c_mygrid[131][7] c_mygrid[132][7] c_mygrid[133][7] c_mygrid[134][7] c_mygrid[135][7] c_mygrid[136][7] c_mygrid[137][7] c_mygrid[138][7] c_mygrid[139][7] &
- 		c_mygrid[140][7] c_mygrid[141][7] c_mygrid[142][7] c_mygrid[143][7] c_mygrid[144][7] c_mygrid[145][7] c_mygrid[146][7] c_mygrid[147][7] c_mygrid[148][7] c_mygrid[149][7] &
- 		c_mygrid[150][7] c_mygrid[151][7] c_mygrid[152][7] c_mygrid[153][7] c_mygrid[154][7] c_mygrid[155][7] c_mygrid[156][7] c_mygrid[157][7] c_mygrid[158][7] c_mygrid[159][7] &
- 		c_mygrid[160][7] c_mygrid[161][7] c_mygrid[162][7] c_mygrid[163][7] c_mygrid[164][7] c_mygrid[165][7] c_mygrid[166][7] c_mygrid[167][7] c_mygrid[168][7] c_mygrid[169][7] &
- 		c_mygrid[170][7] c_mygrid[171][7] c_mygrid[172][7] c_mygrid[173][7] c_mygrid[174][7] c_mygrid[175][7] c_mygrid[176][7] c_mygrid[177][7] c_mygrid[178][7] c_mygrid[179][7] &
- 		c_mygrid[180][7] c_mygrid[181][7] c_mygrid[182][7] c_mygrid[183][7] c_mygrid[184][7] c_mygrid[185][7] c_mygrid[186][7] c_mygrid[187][7] c_mygrid[188][7] c_mygrid[189][7] &
- 		c_mygrid[190][7] c_mygrid[191][7] c_mygrid[192][7] c_mygrid[193][7] c_mygrid[194][7] c_mygrid[195][7] c_mygrid[196][7] c_mygrid[197][7] c_mygrid[198][7] c_mygrid[199][7] &
-		c_mygrid[200][7] c_mygrid[201][7] c_mygrid[202][7] c_mygrid[203][7] c_mygrid[204][7] c_mygrid[205][7] c_mygrid[206][7] c_mygrid[207][7] c_mygrid[208][7] c_mygrid[209][7] &
-		c_mygrid[210][7] c_mygrid[211][7] c_mygrid[212][7] c_mygrid[213][7] c_mygrid[214][7] c_mygrid[215][7] c_mygrid[216][7] c_mygrid[217][7] c_mygrid[218][7] c_mygrid[219][7] &
- 		c_mygrid[220][7] c_mygrid[221][7] c_mygrid[222][7] c_mygrid[223][7] c_mygrid[224][7] c_mygrid[225][7] c_mygrid[226][7] c_mygrid[227][7] c_mygrid[228][7] c_mygrid[229][7] &
- 		c_mygrid[230][7] c_mygrid[231][7] c_mygrid[232][7] c_mygrid[233][7] c_mygrid[234][7] c_mygrid[235][7] c_mygrid[236][7] c_mygrid[237][7] c_mygrid[238][7] c_mygrid[239][7] &
- 		c_mygrid[240][7] c_mygrid[241][7] c_mygrid[242][7] c_mygrid[243][7] c_mygrid[244][7] c_mygrid[245][7] c_mygrid[246][7] c_mygrid[247][7] c_mygrid[248][7] c_mygrid[249][7] &
- 		c_mygrid[250][7] c_mygrid[251][7] c_mygrid[252][7] c_mygrid[253][7] c_mygrid[254][7] c_mygrid[255][7] c_mygrid[256][7] c_mygrid[257][7] c_mygrid[258][7] c_mygrid[259][7] &
- 		c_mygrid[260][7] c_mygrid[261][7] c_mygrid[262][7] c_mygrid[263][7] c_mygrid[264][7] c_mygrid[265][7] c_mygrid[266][7] c_mygrid[267][7] c_mygrid[268][7] c_mygrid[269][7] &
- 		c_mygrid[270][7] c_mygrid[271][7] c_mygrid[272][7] c_mygrid[273][7] c_mygrid[274][7] c_mygrid[275][7] c_mygrid[276][7] c_mygrid[277][7] c_mygrid[278][7] c_mygrid[279][7] &
- 		c_mygrid[280][7] c_mygrid[281][7] c_mygrid[282][7] c_mygrid[283][7] c_mygrid[284][7] c_mygrid[285][7] c_mygrid[286][7] c_mygrid[287][7] c_mygrid[288][7] c_mygrid[289][7] &
- 		c_mygrid[290][7] c_mygrid[291][7] c_mygrid[292][7] c_mygrid[293][7] c_mygrid[294][7] c_mygrid[295][7] c_mygrid[296][7] c_mygrid[297][7] c_mygrid[298][7] c_mygrid[299][7] &
-		c_mygrid[300][7] c_mygrid[301][7] c_mygrid[302][7] c_mygrid[303][7] c_mygrid[304][7] c_mygrid[305][7] c_mygrid[306][7] c_mygrid[307][7] c_mygrid[308][7] c_mygrid[309][7] &
-		c_mygrid[310][7] c_mygrid[311][7] c_mygrid[312][7] c_mygrid[313][7] c_mygrid[314][7] c_mygrid[315][7] c_mygrid[316][7] c_mygrid[317][7] c_mygrid[318][7] c_mygrid[319][7] &
- 		c_mygrid[320][7] c_mygrid[321][7] c_mygrid[322][7] c_mygrid[323][7] c_mygrid[324][7] c_mygrid[325][7] c_mygrid[326][7] c_mygrid[327][7] c_mygrid[328][7] c_mygrid[329][7] &
- 		c_mygrid[330][7] c_mygrid[331][7] c_mygrid[332][7] c_mygrid[333][7] c_mygrid[334][7] c_mygrid[335][7] c_mygrid[336][7] c_mygrid[337][7] c_mygrid[338][7] c_mygrid[339][7] &
- 		c_mygrid[340][7] c_mygrid[341][7] c_mygrid[342][7] c_mygrid[343][7] c_mygrid[344][7] c_mygrid[345][7] c_mygrid[346][7] c_mygrid[347][7] c_mygrid[348][7] c_mygrid[349][7] &
- 		c_mygrid[350][7] c_mygrid[351][7] c_mygrid[352][7] c_mygrid[353][7] c_mygrid[354][7] c_mygrid[355][7] c_mygrid[356][7] c_mygrid[357][7] c_mygrid[358][7] c_mygrid[359][7] &
- 		c_mygrid[360][7] c_mygrid[361][7] c_mygrid[362][7] c_mygrid[363][7] c_mygrid[364][7] c_mygrid[365][7] c_mygrid[366][7] c_mygrid[367][7] c_mygrid[368][7] c_mygrid[369][7] &
- 		c_mygrid[370][7] c_mygrid[371][7] c_mygrid[372][7] c_mygrid[373][7] c_mygrid[374][7] c_mygrid[375][7] c_mygrid[376][7] c_mygrid[377][7] c_mygrid[378][7] c_mygrid[379][7] &
- 		c_mygrid[380][7] c_mygrid[381][7] c_mygrid[382][7] c_mygrid[383][7] c_mygrid[384][7]
+# do not compare x,y,z because assignment of ids
+# to atoms is not unnique for different processor grids
 
-thermo_modify norm yes
+variable	rmse_global equal "sqrt(    &
+	 (c_mygrid[13][4] - c_b[7][1])^2 + &
+	 (c_mygrid[13][5] - c_b[7][2])^2 + &
+	 (c_mygrid[13][6] - c_b[7][3])^2 + &
+	 (c_mygrid[13][7] - c_b[7][4])^2 + &
+	 (c_mygrid[13][8] - c_b[7][5])^2   &
+	 )"
 
-dump mydump_b all custom 1000 dump_b id c_b[*]
+thermo_style	custom step v_B5atom v_B5grid v_rmse_global
+
+# this is the only way to view the local grid
+
+dump 1 all local 1000 dump.blocal.tri c_mygridlocal[*]
+dump 2 all custom 1000 dump.batom.tri id x y z c_b[*]
 
 # run
 
-run 0
-
-
+run		0
 
diff --git a/examples/snap/log.15Jun22.grid.snap.g++.1 b/examples/snap/log.15Jun22.grid.snap.g++.1
new file mode 100644
index 0000000000..71b884d1b6
--- /dev/null
+++ b/examples/snap/log.15Jun22.grid.snap.g++.1
@@ -0,0 +1,167 @@
+LAMMPS (28 Jul 2021)
+# Demonstrate calculation of SNAP bispectrum descriptors on a grid
+
+# CORRECTNESS: The two atom positions coincide with two of
+# the gridpoints, so c_b[2][1-5] should match c_mygrid[8][4-8].
+# The same is true for compute grid/local c_mygridlocal[8][4-11].
+# Local arrays can not be access directly in the script,
+# but they are printed out to file dump.blocal
+
+variable 	nrep index 1
+variable 	a index 3.316
+variable 	ngrid index 2
+
+units		metal
+atom_modify	map hash
+
+# generate the box and atom positions using a BCC lattice
+
+variable       	nx equal ${nrep}
+variable       	nx equal 1
+variable 	ny equal ${nrep}
+variable 	ny equal 1
+variable 	nz equal ${nrep}
+variable 	nz equal 1
+
+boundary	p p p
+
+lattice		custom $a 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
+lattice		custom 3.316 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
+Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 1 0 ${ny} 0 ${nz}
+region		box block 0 1 0 1 0 ${nz}
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3160000 3.3160000 3.3160000)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 2 atoms
+  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3160000 3.3160000 3.3160000)
+  create_atoms CPU = 0.000 seconds
+
+mass 		1 180.88
+
+# define atom compute and grid compute
+
+group 		snapgroup type 1
+2 atoms in group snapgroup
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quadratic equal 0
+variable 	switch equal 1
+
+variable 	snap_options string 		"${rcutfac} ${rfac0} ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}"
+4.67637 ${rfac0} ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+
+# build zero potential to satisfy compute sna/atom
+
+pair_style      zero ${rcutfac}
+pair_style      zero 4.67637
+pair_coeff      * *
+
+# define atom and grid computes
+
+compute       	b all sna/atom ${snap_options}
+compute       	b all sna/atom 4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+compute 	mygrid all sna/grid grid ${ngrid} ${ngrid} ${ngrid} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 2 ${ngrid} ${ngrid} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 2 2 ${ngrid} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 2 2 2 	 	${snap_options}
+compute 	mygrid all sna/grid grid 2 2 2 	 	4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+compute 	mygridlocal all sna/grid/local grid ${ngrid} ${ngrid} ${ngrid} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 2 ${ngrid} ${ngrid} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 2 2 ${ngrid} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 2 2 2 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 2 2 2 	 	4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+
+# define output
+
+variable	B5atom equal c_b[2][5]
+variable	B5grid equal c_mygrid[8][8]
+
+variable	rmse_global equal "sqrt(   	 (c_mygrid[8][1] - x[2])^2 +      	 (c_mygrid[8][2] - y[2])^2 +      	 (c_mygrid[8][3] - z[2])^2 +      	 (c_mygrid[8][4] - c_b[2][1])^2 + 	 (c_mygrid[8][5] - c_b[2][2])^2 + 	 (c_mygrid[8][6] - c_b[2][3])^2 + 	 (c_mygrid[8][7] - c_b[2][4])^2 + 	 (c_mygrid[8][8] - c_b[2][5])^2   	 )"
+
+thermo_style	custom step v_B5atom v_B5grid v_rmse_global
+
+# this is the only way to view the local grid
+
+dump 1 all local 1000 dump.blocal c_mygridlocal[*]
+dump 2 all custom 1000 dump.batom id x y z c_b[*]
+
+# run
+
+run		0
+WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.67637
+  ghost atom cutoff = 6.67637
+  binsize = 3.338185, bins = 1 1 1
+  4 neighbor lists, perpetual/occasional/extra = 1 3 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) compute sna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) compute sna/grid, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (4) compute sna/grid/local, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 8.384 | 8.384 | 8.384 Mbytes
+Step v_B5atom v_B5grid v_rmse_global 
+       0    1.0427295    1.0427295            0 
+Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms
+
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1e-06      |            |       |100.00
+
+Nlocal:        2.00000 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        339.000 ave         339 max         339 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        64.0000 ave          64 max          64 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      128.000 ave         128 max         128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 128
+Ave neighs/atom = 64.000000
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/examples/snap/log.15Jun22.grid.snap.g++.4 b/examples/snap/log.15Jun22.grid.snap.g++.4
new file mode 100644
index 0000000000..80761fc395
--- /dev/null
+++ b/examples/snap/log.15Jun22.grid.snap.g++.4
@@ -0,0 +1,168 @@
+LAMMPS (28 Jul 2021)
+# Demonstrate calculation of SNAP bispectrum descriptors on a grid
+
+# CORRECTNESS: The two atom positions coincide with two of
+# the gridpoints, so c_b[2][1-5] should match c_mygrid[8][4-8].
+# The same is true for compute grid/local c_mygridlocal[8][4-11].
+# Local arrays can not be access directly in the script,
+# but they are printed out to file dump.blocal
+
+variable 	nrep index 1
+variable 	a index 3.316
+variable 	ngrid index 2
+
+units		metal
+atom_modify	map hash
+
+# generate the box and atom positions using a BCC lattice
+
+variable       	nx equal ${nrep}
+variable       	nx equal 1
+variable 	ny equal ${nrep}
+variable 	ny equal 1
+variable 	nz equal ${nrep}
+variable 	nz equal 1
+
+boundary	p p p
+
+lattice		custom $a 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
+lattice		custom 3.316 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
+Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 1 0 ${ny} 0 ${nz}
+region		box block 0 1 0 1 0 ${nz}
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3160000 3.3160000 3.3160000)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 2 atoms
+  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3160000 3.3160000 3.3160000)
+  create_atoms CPU = 0.001 seconds
+
+mass 		1 180.88
+
+# define atom compute and grid compute
+
+group 		snapgroup type 1
+2 atoms in group snapgroup
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quadratic equal 0
+variable 	switch equal 1
+
+variable 	snap_options string 		"${rcutfac} ${rfac0} ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}"
+4.67637 ${rfac0} ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+
+# build zero potential to satisfy compute sna/atom
+
+pair_style      zero ${rcutfac}
+pair_style      zero 4.67637
+pair_coeff      * *
+
+# define atom and grid computes
+
+compute       	b all sna/atom ${snap_options}
+compute       	b all sna/atom 4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+compute 	mygrid all sna/grid grid ${ngrid} ${ngrid} ${ngrid} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 2 ${ngrid} ${ngrid} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 2 2 ${ngrid} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 2 2 2 	 	${snap_options}
+compute 	mygrid all sna/grid grid 2 2 2 	 	4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+compute 	mygridlocal all sna/grid/local grid ${ngrid} ${ngrid} ${ngrid} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 2 ${ngrid} ${ngrid} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 2 2 ${ngrid} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 2 2 2 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 2 2 2 	 	4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+
+# define output
+
+variable	B5atom equal c_b[2][5]
+variable	B5grid equal c_mygrid[8][8]
+
+variable	rmse_global equal "sqrt(   	 (c_mygrid[8][1] - x[2])^2 +      	 (c_mygrid[8][2] - y[2])^2 +      	 (c_mygrid[8][3] - z[2])^2 +      	 (c_mygrid[8][4] - c_b[2][1])^2 + 	 (c_mygrid[8][5] - c_b[2][2])^2 + 	 (c_mygrid[8][6] - c_b[2][3])^2 + 	 (c_mygrid[8][7] - c_b[2][4])^2 + 	 (c_mygrid[8][8] - c_b[2][5])^2   	 )"
+
+thermo_style	custom step v_B5atom v_B5grid v_rmse_global
+
+# this is the only way to view the local grid
+
+dump 1 all local 1000 dump.blocal c_mygridlocal[*]
+dump 2 all custom 1000 dump.batom id x y z c_b[*]
+
+# run
+
+run		0
+WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.67637
+  ghost atom cutoff = 6.67637
+  binsize = 3.338185, bins = 1 1 1
+  4 neighbor lists, perpetual/occasional/extra = 1 3 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) compute sna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) compute sna/grid, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (4) compute sna/grid/local, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
+Per MPI rank memory allocation (min/avg/max) = 7.381 | 7.889 | 8.397 Mbytes
+Step v_B5atom v_B5grid v_rmse_global 
+       0    1.0427295    1.0427295            0 
+Loop time of 1.5e-06 on 4 procs for 0 steps with 2 atoms
+
+83.3% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.5e-06    |            |       |100.00
+
+Nlocal:       0.500000 ave           1 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:        274.500 ave         275 max         274 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:        16.0000 ave          40 max           0 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+FullNghs:      32.0000 ave          64 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 128
+Ave neighs/atom = 64.000000
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/examples/snap/log.15Jun22.grid.tri.g++.1 b/examples/snap/log.15Jun22.grid.tri.g++.1
new file mode 100644
index 0000000000..c261154367
--- /dev/null
+++ b/examples/snap/log.15Jun22.grid.tri.g++.1
@@ -0,0 +1,200 @@
+LAMMPS (28 Jul 2021)
+# Demonstrate calculation of SNAP bispectrum
+# descriptors on a grid for triclinic cell
+
+# This triclinic cell has 6 times the volume of the single
+# unit cell used by in.grid
+# and contains 12 atoms.  It is a 3x2x1 supercell
+# with each unit cell containing 2 atoms and the
+# reduced lattice vectors are [1 0 0], [1 1 0], and [1 1 1].
+# The grid is listed in x-fastest order
+
+# CORRECTNESS: The atom positions coincide with certain
+# gridpoints, so c_b[1][1-5] should match c_mygrid[1][4-8]
+# and c_b[7][1-5] should match c_mygrid[13][4-8].
+# Local arrays can not be access directly in the script,
+# but they are printed out to file dump.blocal.tri
+
+# Initialize simulation
+
+variable     	nrep index 1
+variable     	a index 3.316
+variable     	ngrid index 2
+
+variable     	nrepx equal 3*${nrep}
+variable     	nrepx equal 3*1
+variable     	nrepy equal 2*${nrep}
+variable     	nrepy equal 2*1
+variable     	nrepz equal 1*${nrep}
+variable     	nrepz equal 1*1
+
+variable     	ngridx equal 3*${ngrid}
+variable     	ngridx equal 3*2
+variable     	ngridy equal 2*${ngrid}
+variable     	ngridy equal 2*2
+variable     	ngridz equal 1*${ngrid}
+variable     	ngridz equal 1*2
+
+units	     	metal
+atom_modify  	map hash sort 0 0
+
+# generate the box and atom positions using a BCC lattice
+
+variable     	nx equal ${nrepx}
+variable     	nx equal 3
+variable     	ny equal ${nrepy}
+variable     	ny equal 2
+variable     	nz equal ${nrepz}
+variable     	nz equal 1
+
+boundary     	p p p
+
+lattice		custom $a 		a1 1 0 0 		a2 1 1 0  		a3 1 1 1 		basis 0 0 0 		basis 0.0 0.0 0.5 		spacing 1 1 1
+lattice		custom 3.316 		a1 1 0 0 		a2 1 1 0  		a3 1 1 1 		basis 0 0 0 		basis 0.0 0.0 0.5 		spacing 1 1 1
+Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
+
+box 		tilt large
+region		box prism 0 ${nx} 0 ${ny} 0 ${nz} ${ny} ${nz} ${nz}
+region		box prism 0 3 0 ${ny} 0 ${nz} ${ny} ${nz} ${nz}
+region		box prism 0 3 0 2 0 ${nz} ${ny} ${nz} ${nz}
+region		box prism 0 3 0 2 0 1 ${ny} ${nz} ${nz}
+region		box prism 0 3 0 2 0 1 2 ${nz} ${nz}
+region		box prism 0 3 0 2 0 1 2 1 ${nz}
+region		box prism 0 3 0 2 0 1 2 1 1
+create_box	1 box
+Created triclinic box = (0.0000000 0.0000000 0.0000000) to (9.9480000 6.6320000 3.3160000) with tilt (6.6320000 3.3160000 3.3160000)
+WARNING: Triclinic box skew is large (src/domain.cpp:219)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 12 atoms
+  using lattice units in triclinic box = (0.0000000 0.0000000 0.0000000) to (9.9480000 6.6320000 3.3160000) with tilt (6.6320000 3.3160000 3.3160000)
+  create_atoms CPU = 0.001 seconds
+
+mass 		1 180.88
+
+# define atom compute and grid compute
+
+group 		snapgroup type 1
+12 atoms in group snapgroup
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quadratic equal 0
+variable 	switch equal 1
+
+variable 	snap_options string 		"${rcutfac} ${rfac0} ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}"
+4.67637 ${rfac0} ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+
+# build zero potential to satisfy compute sna/atom
+
+pair_style      zero ${rcutfac}
+pair_style      zero 4.67637
+pair_coeff      * *
+
+# define atom and grid computes
+
+compute       	b all sna/atom ${snap_options}
+compute       	b all sna/atom 4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+compute 	mygrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 6 ${ngridy} ${ngridz} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 6 4 ${ngridz} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 6 4 2 	 	${snap_options}
+compute 	mygrid all sna/grid grid 6 4 2 	 	4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+compute 	mygridlocal all sna/grid/local grid ${ngridx} ${ngridy} ${ngridz} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 6 ${ngridy} ${ngridz} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 6 4 ${ngridz} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 6 4 2 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 6 4 2 	 	4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+
+# define output
+
+variable	B5atom equal c_b[7][5]
+variable	B5grid equal c_mygrid[13][8]
+
+# do not compare x,y,z because assignment of ids
+# to atoms is not unnique for different processor grids
+
+variable	rmse_global equal "sqrt(    	 (c_mygrid[13][4] - c_b[7][1])^2 + 	 (c_mygrid[13][5] - c_b[7][2])^2 + 	 (c_mygrid[13][6] - c_b[7][3])^2 + 	 (c_mygrid[13][7] - c_b[7][4])^2 + 	 (c_mygrid[13][8] - c_b[7][5])^2   	 )"
+
+thermo_style	custom step v_B5atom v_B5grid v_rmse_global
+
+# this is the only way to view the local grid
+
+dump 1 all local 1000 dump.blocal.tri c_mygridlocal[*]
+dump 2 all custom 1000 dump.batom.tri id x y z c_b[*]
+
+# run
+
+run		0
+WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.67637
+  ghost atom cutoff = 6.67637
+  binsize = 3.338185, bins = 6 3 1
+  4 neighbor lists, perpetual/occasional/extra = 1 3 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+  (2) compute sna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) compute sna/grid, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (4) compute sna/grid/local, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 8.435 | 8.435 | 8.435 Mbytes
+Step v_B5atom v_B5grid v_rmse_global 
+       0    1.0427295    1.0427295 7.2262471e-14 
+Loop time of 1e-06 on 1 procs for 0 steps with 12 atoms
+
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1e-06      |            |       |100.00
+
+Nlocal:        12.0000 ave          12 max          12 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        604.000 ave         604 max         604 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        384.000 ave         384 max         384 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      768.000 ave         768 max         768 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 768
+Ave neighs/atom = 64.000000
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/examples/snap/log.15Jun22.grid.tri.g++.4 b/examples/snap/log.15Jun22.grid.tri.g++.4
new file mode 100644
index 0000000000..bac7ecaa5a
--- /dev/null
+++ b/examples/snap/log.15Jun22.grid.tri.g++.4
@@ -0,0 +1,200 @@
+LAMMPS (28 Jul 2021)
+# Demonstrate calculation of SNAP bispectrum
+# descriptors on a grid for triclinic cell
+
+# This triclinic cell has 6 times the volume of the single
+# unit cell used by in.grid
+# and contains 12 atoms.  It is a 3x2x1 supercell
+# with each unit cell containing 2 atoms and the
+# reduced lattice vectors are [1 0 0], [1 1 0], and [1 1 1].
+# The grid is listed in x-fastest order
+
+# CORRECTNESS: The atom positions coincide with certain
+# gridpoints, so c_b[1][1-5] should match c_mygrid[1][4-8]
+# and c_b[7][1-5] should match c_mygrid[13][4-8].
+# Local arrays can not be access directly in the script,
+# but they are printed out to file dump.blocal.tri
+
+# Initialize simulation
+
+variable     	nrep index 1
+variable     	a index 3.316
+variable     	ngrid index 2
+
+variable     	nrepx equal 3*${nrep}
+variable     	nrepx equal 3*1
+variable     	nrepy equal 2*${nrep}
+variable     	nrepy equal 2*1
+variable     	nrepz equal 1*${nrep}
+variable     	nrepz equal 1*1
+
+variable     	ngridx equal 3*${ngrid}
+variable     	ngridx equal 3*2
+variable     	ngridy equal 2*${ngrid}
+variable     	ngridy equal 2*2
+variable     	ngridz equal 1*${ngrid}
+variable     	ngridz equal 1*2
+
+units	     	metal
+atom_modify  	map hash sort 0 0
+
+# generate the box and atom positions using a BCC lattice
+
+variable     	nx equal ${nrepx}
+variable     	nx equal 3
+variable     	ny equal ${nrepy}
+variable     	ny equal 2
+variable     	nz equal ${nrepz}
+variable     	nz equal 1
+
+boundary     	p p p
+
+lattice		custom $a 		a1 1 0 0 		a2 1 1 0  		a3 1 1 1 		basis 0 0 0 		basis 0.0 0.0 0.5 		spacing 1 1 1
+lattice		custom 3.316 		a1 1 0 0 		a2 1 1 0  		a3 1 1 1 		basis 0 0 0 		basis 0.0 0.0 0.5 		spacing 1 1 1
+Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
+
+box 		tilt large
+region		box prism 0 ${nx} 0 ${ny} 0 ${nz} ${ny} ${nz} ${nz}
+region		box prism 0 3 0 ${ny} 0 ${nz} ${ny} ${nz} ${nz}
+region		box prism 0 3 0 2 0 ${nz} ${ny} ${nz} ${nz}
+region		box prism 0 3 0 2 0 1 ${ny} ${nz} ${nz}
+region		box prism 0 3 0 2 0 1 2 ${nz} ${nz}
+region		box prism 0 3 0 2 0 1 2 1 ${nz}
+region		box prism 0 3 0 2 0 1 2 1 1
+create_box	1 box
+Created triclinic box = (0.0000000 0.0000000 0.0000000) to (9.9480000 6.6320000 3.3160000) with tilt (6.6320000 3.3160000 3.3160000)
+WARNING: Triclinic box skew is large (src/domain.cpp:219)
+  2 by 2 by 1 MPI processor grid
+create_atoms	1 box
+Created 12 atoms
+  using lattice units in triclinic box = (0.0000000 0.0000000 0.0000000) to (9.9480000 6.6320000 3.3160000) with tilt (6.6320000 3.3160000 3.3160000)
+  create_atoms CPU = 0.001 seconds
+
+mass 		1 180.88
+
+# define atom compute and grid compute
+
+group 		snapgroup type 1
+12 atoms in group snapgroup
+variable 	twojmax equal 2
+variable 	rcutfac equal 4.67637
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	wj equal 1
+variable 	radelem equal 0.5
+variable 	bzero equal 0
+variable 	quadratic equal 0
+variable 	switch equal 1
+
+variable 	snap_options string 		"${rcutfac} ${rfac0} ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}"
+4.67637 ${rfac0} ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 ${twojmax} ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 ${radelem} 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		${wj} rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 ${rmin0} quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag ${quadratic} 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag ${bzero} switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag ${switch}
+4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+
+# build zero potential to satisfy compute sna/atom
+
+pair_style      zero ${rcutfac}
+pair_style      zero 4.67637
+pair_coeff      * *
+
+# define atom and grid computes
+
+compute       	b all sna/atom ${snap_options}
+compute       	b all sna/atom 4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+compute 	mygrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 6 ${ngridy} ${ngridz} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 6 4 ${ngridz} 	 	${snap_options}
+compute 	mygrid all sna/grid grid 6 4 2 	 	${snap_options}
+compute 	mygrid all sna/grid grid 6 4 2 	 	4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+compute 	mygridlocal all sna/grid/local grid ${ngridx} ${ngridy} ${ngridz} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 6 ${ngridy} ${ngridz} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 6 4 ${ngridz} 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 6 4 2 	 	${snap_options}
+compute 	mygridlocal all sna/grid/local grid 6 4 2 	 	4.67637 0.99363 2 0.5 		1 rmin0 0 quadraticflag 0 		bzeroflag 0 switchflag 1
+
+# define output
+
+variable	B5atom equal c_b[7][5]
+variable	B5grid equal c_mygrid[13][8]
+
+# do not compare x,y,z because assignment of ids
+# to atoms is not unnique for different processor grids
+
+variable	rmse_global equal "sqrt(    	 (c_mygrid[13][4] - c_b[7][1])^2 + 	 (c_mygrid[13][5] - c_b[7][2])^2 + 	 (c_mygrid[13][6] - c_b[7][3])^2 + 	 (c_mygrid[13][7] - c_b[7][4])^2 + 	 (c_mygrid[13][8] - c_b[7][5])^2   	 )"
+
+thermo_style	custom step v_B5atom v_B5grid v_rmse_global
+
+# this is the only way to view the local grid
+
+dump 1 all local 1000 dump.blocal.tri c_mygridlocal[*]
+dump 2 all custom 1000 dump.batom.tri id x y z c_b[*]
+
+# run
+
+run		0
+WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.67637
+  ghost atom cutoff = 6.67637
+  binsize = 3.338185, bins = 6 3 1
+  4 neighbor lists, perpetual/occasional/extra = 1 3 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+  (2) compute sna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) compute sna/grid, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (4) compute sna/grid/local, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 8.405 | 8.405 | 8.405 Mbytes
+Step v_B5atom v_B5grid v_rmse_global 
+       0    1.0427295    1.0427295 2.1052124e-14 
+Loop time of 1.25e-06 on 4 procs for 0 steps with 12 atoms
+
+140.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.25e-06   |            |       |100.00
+
+Nlocal:        3.00000 ave           4 max           2 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:        459.000 ave         460 max         458 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:        96.0000 ave         128 max          64 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+FullNghs:      192.000 ave         256 max         128 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 768
+Ave neighs/atom = 64.000000
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:00

From 8004f8bf0ff3a9a4920017e9f6eabe55be48c09f Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 15 Jun 2022 18:59:48 -0600
Subject: [PATCH 367/585] Removed unneeded member functions and data

---
 src/compute_grid.cpp | 92 ++++----------------------------------------
 src/compute_grid.h   |  6 +--
 2 files changed, 9 insertions(+), 89 deletions(-)

diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 52bd7d6307..91d320bf63 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -28,7 +28,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), grid(nullptr), gridall(nullptr), local_flags(nullptr), gridlocal(nullptr)
+  Compute(lmp, narg, arg), grid(nullptr), gridall(nullptr), gridlocal(nullptr)
 {
   if (narg < 6) error->all(FLERR,"Illegal compute grid command");
 
@@ -77,8 +77,6 @@ void ComputeGrid::setup()
   set_grid_global();
   set_grid_local();
   allocate();
-  assign_coords();
-  assign_local_flags();
 }
 
 /* ----------------------------------------------------------------------
@@ -101,91 +99,18 @@ void ComputeGrid::grid2x(int igrid, double *x)
 
 }
 
-/* ----------------------------------------------------------------------
-   convert global array index to box coords
-------------------------------------------------------------------------- */
-
-void ComputeGrid::grid2ix(int igrid, int& ix, int& iy, int& iz)
-{
-  iz = igrid / (nx*ny);
-  igrid -= iz * (nx*ny);
-  iy = igrid / nx;
-  igrid -= iy * nx;
-  ix = igrid;
-}
-
-// /* ----------------------------------------------------------------------
-//    check if grid point is local
-// ------------------------------------------------------------------------- */
-
-// int ComputeGrid::check_local(int igrid)
-// {
-//   double x[3];
-
-//   int iz = igrid / (nx*ny);
-//   igrid -= iz * (nx*ny);
-//   int iy = igrid / nx;
-//   igrid -= iy * nx;
-//   int ix = igrid;
-
-//   x[0] = ix*delx;
-//   x[1] = iy*dely;
-//   x[2] = iz*delz;
-
-//   int islocal = 
-//     x[0] >= sublo[0] && x[0] < subhi[0] &&
-//     x[1] >= sublo[1] && x[1] < subhi[1] &&
-//     x[2] >= sublo[2] && x[2] < subhi[2];
-
-//   return islocal;
-// }
-
-/* ----------------------------------------------------------------------
-   check if grid point is local
-------------------------------------------------------------------------- */
-
-int ComputeGrid::check_local(int igrid)
-{
-  int ix, iy, iz;
-
-  grid2ix(igrid, ix, iy, iz);
-
-  int islocal = 
-    ix >= nxlo && ix <= nxhi &&
-    iy >= nylo && iy <= nyhi &&
-    iz >= nzlo && iz <= nzhi;
-
-  return islocal;
-}
-
 /* ----------------------------------------------------------------------
    copy coords to global array
 ------------------------------------------------------------------------- */
 
-void ComputeGrid::assign_coords()
+void ComputeGrid::assign_coords_all()
 {
   double x[3];
   for (int igrid = 0; igrid < ngrid; igrid++) {
     grid2x(igrid,x);
-    grid[igrid][0] = x[0];
-    grid[igrid][1] = x[1];
-    grid[igrid][2] = x[2];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   copy coords to global array
-------------------------------------------------------------------------- */
-
-void ComputeGrid::assign_local_flags()
-{
-  for (int igrid = 0; igrid < ngrid; igrid++) {
-    if (check_local(igrid))
-      local_flags[igrid] = 1;
-    else {
-      local_flags[igrid] = 0;
-      memset(grid[igrid],0,size_array_cols * sizeof(double));
-    }
+    gridall[igrid][0] = x[0];
+    gridall[igrid][1] = x[1];
+    gridall[igrid][2] = x[2];
   }
 }
 
@@ -199,7 +124,6 @@ void ComputeGrid::allocate()
 
   memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
   memory->create(gridall,size_array_rows,size_array_cols,"grid:gridall");
-  memory->create(local_flags,size_array_rows,"grid:local_flags");
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
     memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
@@ -217,7 +141,6 @@ void ComputeGrid::deallocate()
 {
   memory->destroy(grid);
   memory->destroy(gridall);
-  memory->destroy(local_flags);
   if (gridlocal_allocated) {
     gridlocal_allocated = 0;
     memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
@@ -322,8 +245,9 @@ void ComputeGrid::set_grid_local()
 double ComputeGrid::memory_usage()
 {
   double nbytes = size_array_rows*size_array_cols * 
-    sizeof(double);                             // grid
-  nbytes += size_array_rows*sizeof(int); // local_flags
+    sizeof(double);                                    // grid
+  nbytes += size_array_rows*size_array_cols * 
+    sizeof(double);                                    // gridall
   nbytes += size_array_cols*ngridlocal*sizeof(double); // gridlocal
   return nbytes;
 }
diff --git a/src/compute_grid.h b/src/compute_grid.h
index 421656febf..ab8e5bbf9e 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -46,16 +46,12 @@ class ComputeGrid : public Compute {
   int nargbase;                        // number of base class args 
   double cutmax;                       // largest cutoff distance
   int size_array_cols_base;            // number of columns used for coords, etc.
-  int *local_flags;                    // local flag for each grid point
   int gridlocal_allocated;             // shows if gridlocal allocated
 
   void allocate();                     // create arrays
   void deallocate();                   // free arrays
   void grid2x(int, double*);           // convert grid point to coord
-  void grid2ix(int, int&, int&, int&); // convert grid point to ix, iy, iz
-  void assign_coords();                // assign coords for grid
-  void assign_local_flags();           // set local flag for each grid point
-  int check_local(int);                // check if grid point is local
+  void assign_coords_all();                // assign coords for global grid
   void set_grid_global();              // set global grid
   void set_grid_local();               // set bounds for local grid
  private:

From 9d5f4bf1e9ad7b301c152db0069383d6147f0790 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 15 Jun 2022 19:02:14 -0600
Subject: [PATCH 368/585] Updated to include switchinnerflag support,
 anticipating merging in the latest LAMMPS

---
 src/ML-SNAP/compute_sna_grid.cpp       | 36 ++++++++++++++++++++++++--
 src/ML-SNAP/compute_sna_grid.h         |  3 +++
 src/ML-SNAP/compute_sna_grid_local.cpp | 32 ++++++++++++++++++++++-
 src/ML-SNAP/compute_sna_grid_local.h   |  3 +++
 4 files changed, 71 insertions(+), 3 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 2def0cf6a4..d6ebcda3ef 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -61,6 +61,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
+  switchinnerflag = 0;
   nelements = 1;
   
   // process required arguments
@@ -92,6 +93,11 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
+  // set local input checks
+
+  int sinnerflag = 0;
+  int dinnerflag = 0;
+
   // process optional args
 
   int iarg = nargmin;
@@ -140,13 +146,37 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Illegal compute sna/grid command");
       wselfallflag = atoi(arg[iarg+1]);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      switchinnerflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"sinner") == 0) {
+      iarg++;
+      if (iarg+ntypes > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      memory->create(sinnerelem,ntypes+1,"snap:sinnerelem");
+      for (int i = 0; i < ntypes; i++)
+        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+      sinnerflag = 1;
+      iarg += ntypes;
+    } else if (strcmp(arg[iarg],"dinner") == 0) {
+      iarg++;
+      if (iarg+ntypes > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      memory->create(dinnerelem,ntypes+1,"snap:dinnerelem");
+      for (int i = 0; i < ntypes; i++)
+        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+      dinnerflag = 1;
+      iarg += ntypes;
     } else error->all(FLERR,"Illegal compute sna/grid command");
 
   }
 
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag, nelements);
+                   chemflag, bnormflag, wselfallflag,
+		   nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
   nvalues = ncoeff;
@@ -287,6 +317,8 @@ void ComputeSNAGrid::compute_array()
 	}
       }
 
+  memset(grid[0],0,ngrid*size_array_cols*sizeof(double));
+
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
@@ -295,7 +327,7 @@ void ComputeSNAGrid::compute_array()
   	  grid[igrid][size_array_cols_base + j] = gridlocal[size_array_cols_base + j][iz][iy][ix];
       }
   MPI_Allreduce(&grid[0][0],&gridall[0][0],ngrid*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
-
+  assign_coords_all();
 
 }
 
diff --git a/src/ML-SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h
index d40c87df9b..777b874505 100644
--- a/src/ML-SNAP/compute_sna_grid.h
+++ b/src/ML-SNAP/compute_sna_grid.h
@@ -42,6 +42,9 @@ class ComputeSNAGrid : public ComputeGrid {
   double *wjelem;
   int *map;    // map types to [0,nelements)
   int nelements, chemflag;
+  int switchinnerflag;
+  double *sinnerelem;
+  double *dinnerelem;
   class SNA *snaptr;
   double cutmax;
   int quadraticflag;
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index c1574bfa26..7b26a88975 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -61,8 +61,14 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
+  switchinnerflag = 0;
   nelements = 1;
   
+  // set local input checks
+
+  int sinnerflag = 0;
+  int dinnerflag = 0;
+
   // process required arguments
 
   memory->create(radelem,ntypes+1,"sna/grid/local:radelem"); // offset by 1 to match up with types
@@ -140,13 +146,37 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Illegal compute sna/grid/local command");
       wselfallflag = atoi(arg[iarg+1]);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      switchinnerflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"sinner") == 0) {
+      iarg++;
+      if (iarg+ntypes > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      memory->create(sinnerelem,ntypes+1,"snap:sinnerelem");
+      for (int i = 0; i < ntypes; i++)
+        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+      sinnerflag = 1;
+      iarg += ntypes;
+    } else if (strcmp(arg[iarg],"dinner") == 0) {
+      iarg++;
+      if (iarg+ntypes > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      memory->create(dinnerelem,ntypes+1,"snap:dinnerelem");
+      for (int i = 0; i < ntypes; i++)
+        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+      dinnerflag = 1;
+      iarg += ntypes;
     } else error->all(FLERR,"Illegal compute sna/grid/local command");
 
   }
 
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag, nelements);
+                   chemflag, bnormflag, wselfallflag,
+		   nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
   nvalues = ncoeff;
diff --git a/src/ML-SNAP/compute_sna_grid_local.h b/src/ML-SNAP/compute_sna_grid_local.h
index 21e321d123..853d629d87 100644
--- a/src/ML-SNAP/compute_sna_grid_local.h
+++ b/src/ML-SNAP/compute_sna_grid_local.h
@@ -42,6 +42,9 @@ class ComputeSNAGridLocal : public ComputeGridLocal {
   double *wjelem;
   int *map;    // map types to [0,nelements)
   int nelements, chemflag;
+  int switchinnerflag;
+  double *sinnerelem;
+  double *dinnerelem;
   class SNA *snaptr;
   double cutmax;
   int quadraticflag;

From cdc0b48a0b5954c557d52c3b53d1c46bbefddfef Mon Sep 17 00:00:00 2001
From: naveen <172697+naveensrinivasan@users.noreply.github.com>
Date: Thu, 16 Jun 2022 01:33:01 +0000
Subject: [PATCH 369/585] chore: Included githubactions in the dependabot
 config

This should help with keeping the GitHub actions updated on new releases. This will also help with keeping it secure.

Dependabot helps in keeping the supply chain secure https://docs.github.com/en/code-security/dependabot

GitHub actions up to date https://docs.github.com/en/code-security/dependabot/working-with-dependabot/keeping-your-actions-up-to-date-with-dependabot

https://github.com/ossf/scorecard/blob/main/docs/checks.md#dependency-update-tool
Signed-off-by: naveen <172697+naveensrinivasan@users.noreply.github.com>
---
 .github/dependabot.yml | 6 ++++++
 1 file changed, 6 insertions(+)
 create mode 100644 .github/dependabot.yml

diff --git a/.github/dependabot.yml b/.github/dependabot.yml
new file mode 100644
index 0000000000..5ace4600a1
--- /dev/null
+++ b/.github/dependabot.yml
@@ -0,0 +1,6 @@
+version: 2
+updates:
+  - package-ecosystem: "github-actions"
+    directory: "/"
+    schedule:
+      interval: "weekly"

From 70f836e2753df19a5bcb106717d93bf66dd4cf4e Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 15 Jun 2022 19:53:37 -0600
Subject: [PATCH 370/585] Updated to latest LAMMPS

---
 src/ML-SNAP/compute_sna_grid.cpp       | 37 +++++++++--------
 src/ML-SNAP/compute_sna_grid_local.cpp | 36 +++++++++-------
 src/ML-SNAP/pair_sna_grid.cpp          | 57 +++++++++++++++++++-------
 src/ML-SNAP/pair_sna_grid.h            |  3 ++
 4 files changed, 88 insertions(+), 45 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index d6ebcda3ef..302e81ede2 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -148,13 +148,13 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
     } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
       if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
+        error->all(FLERR,"Illegal compute sna/grid command");
       switchinnerflag = atoi(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"sinner") == 0) {
       iarg++;
       if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snap command");
+        error->all(FLERR,"Illegal compute sna/grid command");
       memory->create(sinnerelem,ntypes+1,"snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
         sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
@@ -163,7 +163,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"dinner") == 0) {
       iarg++;
       if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snap command");
+        error->all(FLERR,"Illegal compute sna/grid command");
       memory->create(dinnerelem,ntypes+1,"snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
         dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
@@ -201,20 +201,20 @@ ComputeSNAGrid::~ComputeSNAGrid()
 
 void ComputeSNAGrid::init()
 {
-  if (force->pair == nullptr)
-    error->all(FLERR,"Compute sna/grid requires a pair style be defined");
+  // if (force->pair == nullptr)
+  //   error->all(FLERR,"Compute sna/grid requires a pair style be defined");
 
-  if (cutmax > force->pair->cutforce)
-    error->all(FLERR,"Compute sna/grid cutoff is longer than pairwise cutoff");
+  // if (cutmax > force->pair->cutforce)
+  //   error->all(FLERR,"Compute sna/grid cutoff is longer than pairwise cutoff");
 
-  // need an occasional full neighbor list
+  // // need an occasional full neighbor list
 
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->pair = 0;
-  neighbor->requests[irequest]->compute = 1;
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
-  neighbor->requests[irequest]->occasional = 1;
+  // int irequest = neighbor->request(this,instance_me);
+  // neighbor->requests[irequest]->pair = 0;
+  // neighbor->requests[irequest]->compute = 1;
+  // neighbor->requests[irequest]->half = 0;
+  // neighbor->requests[irequest]->full = 1;
+  // neighbor->requests[irequest]->occasional = 1;
 
   int count = 0;
   for (int i = 0; i < modify->ncompute; i++)
@@ -282,7 +282,8 @@ void ComputeSNAGrid::compute_array()
 	  int jtype = type[j];
 	  int jelem = 0;
 	  if (chemflag)
-	    jelem = map[jtype];
+            jelem = map[jtype];
+
 	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
 	    snaptr->rij[ninside][0] = delx;
 	    snaptr->rij[ninside][1] = dely;
@@ -290,7 +291,11 @@ void ComputeSNAGrid::compute_array()
 	    snaptr->inside[ninside] = j;
 	    snaptr->wj[ninside] = wjelem[jtype];
 	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
-	    snaptr->element[ninside] = jelem; // element index for multi-element snap
+	    if (switchinnerflag) {
+	      snaptr->sinnerij[ninside] = sinnerelem[jelem];
+	      snaptr->dinnerij[ninside] = dinnerelem[jelem];
+	    }
+	    if (chemflag) snaptr->element[ninside] = jelem;
 	    ninside++;
 	  }
 	}
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 7b26a88975..67ac316834 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -148,13 +148,13 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
     } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
       if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
+        error->all(FLERR,"Illegal compute sna/grid/local command");
       switchinnerflag = atoi(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"sinner") == 0) {
       iarg++;
       if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snap command");
+        error->all(FLERR,"Illegal compute sna/grid/local command");
       memory->create(sinnerelem,ntypes+1,"snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
         sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
@@ -163,7 +163,7 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"dinner") == 0) {
       iarg++;
       if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snap command");
+        error->all(FLERR,"Illegal compute sna/grid/local command");
       memory->create(dinnerelem,ntypes+1,"snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
         dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
@@ -200,20 +200,20 @@ ComputeSNAGridLocal::~ComputeSNAGridLocal()
 
 void ComputeSNAGridLocal::init()
 {
-  if (force->pair == nullptr)
-    error->all(FLERR,"Compute sna/grid/local requires a pair style be defined");
+  // if (force->pair == nullptr)
+  //   error->all(FLERR,"Compute sna/grid/local requires a pair style be defined");
 
-  if (cutmax > force->pair->cutforce)
-    error->all(FLERR,"Compute sna/grid/local cutoff is longer than pairwise cutoff");
+  // if (cutmax > force->pair->cutforce)
+  //   error->all(FLERR,"Compute sna/grid/local cutoff is longer than pairwise cutoff");
 
-  // need an occasional full neighbor list
+  // // need an occasional full neighbor list
 
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->pair = 0;
-  neighbor->requests[irequest]->compute = 1;
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
-  neighbor->requests[irequest]->occasional = 1;
+  // int irequest = neighbor->request(this,instance_me);
+  // neighbor->requests[irequest]->pair = 0;
+  // neighbor->requests[irequest]->compute = 1;
+  // neighbor->requests[irequest]->half = 0;
+  // neighbor->requests[irequest]->full = 1;
+  // neighbor->requests[irequest]->occasional = 1;
 
   int count = 0;
   for (int i = 0; i < modify->ncompute; i++)
@@ -234,6 +234,7 @@ void ComputeSNAGridLocal::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeSNAGridLocal::compute_local()
 {
+  printf("Entering compute_local()\n");
   invoked_array = update->ntimestep;
 
   // compute sna for each gridpoint
@@ -290,7 +291,11 @@ void ComputeSNAGridLocal::compute_local()
 	    snaptr->inside[ninside] = j;
 	    snaptr->wj[ninside] = wjelem[jtype];
 	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
-	    snaptr->element[ninside] = jelem; // element index for multi-element snap
+	    if (switchinnerflag) {
+	      snaptr->sinnerij[ninside] = sinnerelem[jelem];
+	      snaptr->dinnerij[ninside] = dinnerelem[jelem];
+	    }
+	    if (chemflag) snaptr->element[ninside] = jelem; // element index for multi-element snap
 	    ninside++;
 	  }
 	}
@@ -323,6 +328,7 @@ void ComputeSNAGridLocal::compute_local()
   // copy 4d array to 2d array
 
   copy_gridlocal_to_local_array();
+  printf("Exiting compute_local()\n");
 }
 
 
diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
index 43a07b48e4..effed79ebf 100644
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -59,15 +59,16 @@ void PairSNAGrid::init_style()
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style sna/grid requires newton pair on");
 
-  // need a full neighbor list
+  // // need a full neighbor list
 
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
+  // int irequest = neighbor->request(this,instance_me);
+  // neighbor->requests[irequest]->half = 0;
+  // neighbor->requests[irequest]->full = 1;
 
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag, nelements);  
+                   chemflag, bnormflag, wselfallflag,
+		   nelements, switchinnerflag);  
   ncoeff = snaptr->ncoeff;
   ndesc = ndesc_base + ncoeff;
   snaptr->init();
@@ -213,8 +214,8 @@ void PairSNAGrid::compute(int eflag, int vflag)
 	  const double rsq = delx*delx + dely*dely + delz*delz;
 	  int jtype = type[j];
 	  int jelem = 0;
-	  if (chemflag)
-	    jelem = map[jtype];
+	  jelem = map[jtype];
+
 	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
 	    snaptr->rij[ninside][0] = delx;
 	    snaptr->rij[ninside][1] = dely;
@@ -222,7 +223,11 @@ void PairSNAGrid::compute(int eflag, int vflag)
 	    snaptr->inside[ninside] = j;
 	    snaptr->wj[ninside] = wjelem[jtype];
 	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
-	    snaptr->element[ninside] = jelem; // element index for multi-element snap
+	    if (switchinnerflag) {
+	      snaptr->sinnerij[ninside] = 0.5*(sinnerelem[ielem]+sinnerelem[jelem]);
+	      snaptr->dinnerij[ninside] = 0.5*(dinnerelem[ielem]+dinnerelem[jelem]);
+	    }
+	    if (chemflag) snaptr->element[ninside] = jelem;
 	    ninside++;
 	  }
 	}
@@ -243,12 +248,7 @@ void PairSNAGrid::compute(int eflag, int vflag)
 
 	for (int jj = 0; jj < ninside; jj++) {
 	  int j = snaptr->inside[jj];
-	  if (chemflag)
-	    snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj],
-				   snaptr->rcutij[jj],jj, snaptr->element[jj]);
-	  else
-	    snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj],
-				   snaptr->rcutij[jj],jj, 0);
+	  snaptr->compute_duidrj(jj);
 
 	  snaptr->compute_deidrj(fij);
 
@@ -326,6 +326,7 @@ void PairSNAGrid::settings(int narg, char ** arg)
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
+  switchinnerflag = 0;
   nelements = 1;
   
   // process required arguments
@@ -357,6 +358,11 @@ void PairSNAGrid::settings(int narg, char ** arg)
     }
   }
 
+  // set local input checks
+
+  int sinnerflag = 0;
+  int dinnerflag = 0;
+
   // process optional args
 
   int iarg = nargmin;
@@ -405,6 +411,29 @@ void PairSNAGrid::settings(int narg, char ** arg)
         error->all(FLERR,"Illegal pair sna/grid command");
       wselfallflag = atoi(arg[iarg+1]);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
+      if (iarg+2 > narg)
+	error->all(FLERR,"Illegal pair sna/grid command");
+      switchinnerflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"sinner") == 0) {
+      iarg++;
+      if (iarg+ntypes > narg)
+	error->all(FLERR,"Illegal pair sna/grid command");
+      memory->create(sinnerelem,ntypes+1,"snap:sinnerelem");
+      for (int i = 0; i < ntypes; i++)
+        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+      sinnerflag = 1;
+      iarg += ntypes;
+    } else if (strcmp(arg[iarg],"dinner") == 0) {
+      iarg++;
+      if (iarg+ntypes > narg)
+	error->all(FLERR,"Illegal pair sna/grid command");
+      memory->create(dinnerelem,ntypes+1,"snap:dinnerelem");
+      for (int i = 0; i < ntypes; i++)
+        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+      dinnerflag = 1;
+      iarg += ntypes;
     } else error->all(FLERR,"Illegal pair sna/grid command");
 
   }
diff --git a/src/ML-SNAP/pair_sna_grid.h b/src/ML-SNAP/pair_sna_grid.h
index 9ae0eece79..653bb9d1c1 100644
--- a/src/ML-SNAP/pair_sna_grid.h
+++ b/src/ML-SNAP/pair_sna_grid.h
@@ -45,6 +45,9 @@ class PairSNAGrid : public PairGrid {
   int quadraticflag;
   int twojmax, switchflag, bzeroflag, bnormflag;
   int chemflag, wselfallflag;
+  int switchinnerflag;
+  double *sinnerelem;
+  double *dinnerelem;
   double rfac0, rmin0;
 };
 

From 483e3cf04996125511bcd2b5d7aa0d295fdb072e Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 15 Jun 2022 20:28:22 -0600
Subject: [PATCH 371/585] Eliminated global storage for grid/local

---
 src/ML-SNAP/compute_sna_grid_local.cpp | 33 +++-----------
 src/ML-SNAP/pair_sna_grid.cpp          |  6 ---
 src/compute_grid_local.cpp             | 63 +++++---------------------
 src/compute_grid_local.h               |  1 -
 4 files changed, 18 insertions(+), 85 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 67ac316834..e45a334d67 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -200,21 +200,6 @@ ComputeSNAGridLocal::~ComputeSNAGridLocal()
 
 void ComputeSNAGridLocal::init()
 {
-  // if (force->pair == nullptr)
-  //   error->all(FLERR,"Compute sna/grid/local requires a pair style be defined");
-
-  // if (cutmax > force->pair->cutforce)
-  //   error->all(FLERR,"Compute sna/grid/local cutoff is longer than pairwise cutoff");
-
-  // // need an occasional full neighbor list
-
-  // int irequest = neighbor->request(this,instance_me);
-  // neighbor->requests[irequest]->pair = 0;
-  // neighbor->requests[irequest]->compute = 1;
-  // neighbor->requests[irequest]->half = 0;
-  // neighbor->requests[irequest]->full = 1;
-  // neighbor->requests[irequest]->occasional = 1;
-
   int count = 0;
   for (int i = 0; i < modify->ncompute; i++)
     if (strcmp(modify->compute[i]->style,"sna/grid/local") == 0) count++;
@@ -234,7 +219,6 @@ void ComputeSNAGridLocal::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeSNAGridLocal::compute_local()
 {
-  printf("Entering compute_local()\n");
   invoked_array = update->ntimestep;
 
   // compute sna for each gridpoint
@@ -248,6 +232,7 @@ void ComputeSNAGridLocal::compute_local()
   
   snaptr->grow_rij(ntotal);
 
+  int igrid = 0;
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
@@ -307,8 +292,7 @@ void ComputeSNAGridLocal::compute_local()
 	// linear contributions
 
 	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-	  gridlocal[size_local_cols_base+icoeff][iz][iy][ix] = 
-	    snaptr->blist[icoeff];
+	    alocal[igrid][size_local_cols_base+icoeff] = snaptr->blist[icoeff];
 
 	// quadratic contributions
 
@@ -316,19 +300,14 @@ void ComputeSNAGridLocal::compute_local()
 	  int ncount = ncoeff;
 	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 	    double bveci = snaptr->blist[icoeff];
-	    gridlocal[size_local_cols_base+ncount++][iz][iy][ix] = 
-	      0.5*bveci*bveci;
+	      alocal[igrid][size_local_cols_base+ncount++] = 0.5*bveci*bveci;
 	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-	      gridlocal[size_local_cols_base+ncount++][iz][iy][ix] = 
+	      alocal[igrid][size_local_cols_base+ncount++] = 
 		bveci*snaptr->blist[jcoeff];
 	  }
 	}
+	igrid++;
       }
-
-  // copy 4d array to 2d array
-
-  copy_gridlocal_to_local_array();
-  printf("Exiting compute_local()\n");
 }
 
 
@@ -340,7 +319,7 @@ double ComputeSNAGridLocal::memory_usage()
 {
   double nbytes = snaptr->memory_usage();    // SNA object
   int n = atom->ntypes+1;
-  nbytes += (double)n*sizeof(int);            // map
+  nbytes += (double)n*sizeof(int);           // map
 
   return nbytes;
 }
diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
index effed79ebf..ffb4dfa033 100644
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ b/src/ML-SNAP/pair_sna_grid.cpp
@@ -59,12 +59,6 @@ void PairSNAGrid::init_style()
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style sna/grid requires newton pair on");
 
-  // // need a full neighbor list
-
-  // int irequest = neighbor->request(this,instance_me);
-  // neighbor->requests[irequest]->half = 0;
-  // neighbor->requests[irequest]->full = 1;
-
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag,
diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index 504555a718..4169d23e54 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -117,8 +117,6 @@ void ComputeGridLocal::allocate()
 {
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
-    memory->create4d_offset(gridlocal,size_local_cols,nzlo,nzhi,nylo,nyhi,
-			    nxlo,nxhi,"grid:gridlocal");
     memory->create(alocal, size_local_rows, size_local_cols, "compute/grid/local:alocal");
     array_local = alocal;
   }
@@ -132,7 +130,6 @@ void ComputeGridLocal::deallocate()
 {
   if (gridlocal_allocated) {
     gridlocal_allocated = 0;
-    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
     memory->destroy(alocal);
   }
   array_local = nullptr;
@@ -208,19 +205,6 @@ void ComputeGridLocal::set_grid_local()
     zfrachi = comm->mysplit[2][1];
   }
 
-  // // not fully clear why this works
-  // // without, sometimes get uneven assignments
-  // // in case where ngridz is multiple of nprocz
-
-  // double MYEPS = 1.0e-10;
-
-  // xfraclo += MYEPS;
-  // xfrachi += MYEPS;
-  // yfraclo += MYEPS;
-  // yfrachi += MYEPS;
-  // zfraclo += MYEPS;
-  // zfrachi += MYEPS;
-
   nxlo = static_cast<int> (xfraclo * nx);
   if (1.0*nxlo != xfraclo*nx) nxlo++;
   nxhi = static_cast<int> (xfrachi * nx);
@@ -255,27 +239,20 @@ void ComputeGridLocal::assign_coords()
 	alocal[igrid][2] = iz;
 	double xgrid[3];
 
-    // For triclinic: create gridpoint in lamda coordinates and transform after check.
-    // For orthorombic: create gridpoint in box coordinates.
+	// for triclinic: create gridpoint in lamda coordinates and transform after check.
+	// for orthorombic: create gridpoint in box coordinates.
 
-    if (triclinic)
-    {
-        grid2lamda(ix, iy, iz, xgrid);
-    }
-    else
-    {
-        grid2x(ix, iy, iz, xgrid);
-    }
+	if (triclinic)
+	  grid2lamda(ix, iy, iz, xgrid);
+	else
+	  grid2x(ix, iy, iz, xgrid);
 
-	// Ensure gridpoint is not strictly outside subdomain.
-    // There have been some problem with a gridpoint being something like 2e-17 outside of the subdomain,
-    // thus the EPISLON check.
-      if ((sublo[0]-xgrid[0]) > EPSILON || (xgrid[0]-subhi[0]) > EPSILON  ||
-	      (sublo[1]-xgrid[1]) > EPSILON || (xgrid[1]-subhi[1]) > EPSILON  ||
-	      (sublo[2]-xgrid[2]) > EPSILON || (xgrid[2]-subhi[2]) > EPSILON)
-      {
-          error->one(FLERR,"Invalid gridpoint position in compute grid/local");
-      }
+	// ensure gridpoint is not strictly outside subdomain
+
+	if ((sublo[0]-xgrid[0]) > EPSILON || (xgrid[0]-subhi[0]) > EPSILON  ||
+	    (sublo[1]-xgrid[1]) > EPSILON || (xgrid[1]-subhi[1]) > EPSILON  ||
+	    (sublo[2]-xgrid[2]) > EPSILON || (xgrid[2]-subhi[2]) > EPSILON)
+	  error->one(FLERR,"Invalid gridpoint position in compute grid/local");
 
 	// convert lamda to x, y, z, after sudomain check
 
@@ -288,22 +265,6 @@ void ComputeGridLocal::assign_coords()
       }
 }
 
-/* ----------------------------------------------------------------------
-   copy the 4d gridlocal array values to the 2d local array
-------------------------------------------------------------------------- */
-
-void ComputeGridLocal::copy_gridlocal_to_local_array()
-{
-  int igrid = 0;
-  for (int iz = nzlo; iz <= nzhi; iz++)
-    for (int iy = nylo; iy <= nyhi; iy++)
-      for (int ix = nxlo; ix <= nxhi; ix++) {
-	for (int icol = size_local_cols_base; icol < size_local_cols; icol++)
-	  alocal[igrid][icol] = gridlocal[icol][iz][iy][ix];
-	igrid++;
-      }
-}
-
 /* ----------------------------------------------------------------------
    memory usage of local data
 ------------------------------------------------------------------------- */
diff --git a/src/compute_grid_local.h b/src/compute_grid_local.h
index 79a5ea765d..0e6e37cd35 100644
--- a/src/compute_grid_local.h
+++ b/src/compute_grid_local.h
@@ -53,7 +53,6 @@ class ComputeGridLocal : public Compute {
   void set_grid_global();              // set global grid
   void set_grid_local();               // set bounds for local grid
   void assign_coords();                // assign coords for grid
-  void copy_gridlocal_to_local_array();// copy 4d gridlocal array to 2d local array
  private:
 };
 

From e30f86c2ff31775d8dd282e157f7c056c5693505 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 Jun 2022 08:22:51 -0600
Subject: [PATCH 372/585] Removed a few more unnecessary member data

---
 src/compute_grid_local.cpp | 7 +++----
 src/compute_grid_local.h   | 2 --
 2 files changed, 3 insertions(+), 6 deletions(-)

diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index 4169d23e54..bcc56c3abd 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -32,7 +32,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeGridLocal::ComputeGridLocal(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), gridlocal(nullptr), alocal(nullptr)
+  Compute(lmp, narg, arg), alocal(nullptr)
 {
   if (narg < 6) error->all(FLERR,"Illegal compute grid/local command");
 
@@ -220,8 +220,7 @@ void ComputeGridLocal::set_grid_local()
   nzhi = static_cast<int> (zfrachi * nz);
   if (1.0*nzhi == zfrachi*nz) nzhi--;
 
-  ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
-  size_local_rows = ngridlocal;
+  size_local_rows = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
 }
 
 /* ----------------------------------------------------------------------
@@ -271,6 +270,6 @@ void ComputeGridLocal::assign_coords()
 
 double ComputeGridLocal::memory_usage()
 {
-  int nbytes = size_local_cols*ngridlocal*sizeof(double); // gridlocal
+  int nbytes = size_local_rows * size_local_cols * sizeof(double); // gridlocal
   return nbytes;
 }
diff --git a/src/compute_grid_local.h b/src/compute_grid_local.h
index 0e6e37cd35..15ea8ca47f 100644
--- a/src/compute_grid_local.h
+++ b/src/compute_grid_local.h
@@ -32,9 +32,7 @@ class ComputeGridLocal : public Compute {
  protected:
   int nx, ny, nz;                      // global grid dimensions
   int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
-  int ngridlocal;                      // number of local grid points
   int nvalues;                         // number of values per grid point
-  double ****gridlocal;                // local grid, redundant w.r.t. alocal
   double **alocal;                     // pointer to Compute::array_local
   int triclinic;                       // triclinic flag
   double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)

From 535a5211fc60dcd9571596ac1403c8f1f91fa6d9 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 Jun 2022 10:33:54 -0600
Subject: [PATCH 373/585] More cleanup

---
 src/ML-SNAP/compute_sna_grid.cpp       | 23 ++++++++---------------
 src/ML-SNAP/compute_sna_grid_local.cpp |  6 ++++++
 2 files changed, 14 insertions(+), 15 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 302e81ede2..e96b54e7ed 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -173,6 +173,12 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
   }
 
+  if (switchinnerflag && !(sinnerflag && dinnerflag))
+    error->all(FLERR,"Illegal compute sna/grid command: switchinnerflag = 1, missing sinner/dinner keyword");
+  
+  if (!switchinnerflag && (sinnerflag || dinnerflag))
+    error->all(FLERR,"Illegal compute sna/grid command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag,
@@ -201,21 +207,6 @@ ComputeSNAGrid::~ComputeSNAGrid()
 
 void ComputeSNAGrid::init()
 {
-  // if (force->pair == nullptr)
-  //   error->all(FLERR,"Compute sna/grid requires a pair style be defined");
-
-  // if (cutmax > force->pair->cutforce)
-  //   error->all(FLERR,"Compute sna/grid cutoff is longer than pairwise cutoff");
-
-  // // need an occasional full neighbor list
-
-  // int irequest = neighbor->request(this,instance_me);
-  // neighbor->requests[irequest]->pair = 0;
-  // neighbor->requests[irequest]->compute = 1;
-  // neighbor->requests[irequest]->half = 0;
-  // neighbor->requests[irequest]->full = 1;
-  // neighbor->requests[irequest]->occasional = 1;
-
   int count = 0;
   for (int i = 0; i < modify->ncompute; i++)
     if (strcmp(modify->compute[i]->style,"sna/grid") == 0) count++;
@@ -284,6 +275,8 @@ void ComputeSNAGrid::compute_array()
 	  if (chemflag)
             jelem = map[jtype];
 
+	  // printf("jtype = %d cutsq[jtype][jtype] = %g\n",
+	  // 	jtype, cutsq[jtype][jtype]);
 	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
 	    snaptr->rij[ninside][0] = delx;
 	    snaptr->rij[ninside][1] = dely;
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index e45a334d67..1dacc28617 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -173,6 +173,12 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
   }
 
+  if (switchinnerflag && !(sinnerflag && dinnerflag))
+    error->all(FLERR,"Illegal compute sna/grid/local command: switchinnerflag = 1, missing sinner/dinner keyword");
+  
+  if (!switchinnerflag && (sinnerflag || dinnerflag))
+    error->all(FLERR,"Illegal compute sna/grid/local command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag,

From 0a5d921f3f08167e3c7c5476cc46379dde719464 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jun 2022 15:37:55 -0400
Subject: [PATCH 374/585] update affiliation in source code as well

---
 src/DPD-MESO/fix_mvv_dpd.cpp      | 4 ++--
 src/DPD-MESO/fix_mvv_edpd.cpp     | 4 ++--
 src/DPD-MESO/fix_mvv_tdpd.cpp     | 4 ++--
 src/DPD-MESO/pair_edpd.cpp        | 4 ++--
 src/DPD-MESO/pair_mdpd.cpp        | 4 ++--
 src/DPD-MESO/pair_mdpd_rhosum.cpp | 2 +-
 src/DPD-MESO/pair_tdpd.cpp        | 4 ++--
 7 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/src/DPD-MESO/fix_mvv_dpd.cpp b/src/DPD-MESO/fix_mvv_dpd.cpp
index 73290535b1..d96031c9f9 100644
--- a/src/DPD-MESO/fix_mvv_dpd.cpp
+++ b/src/DPD-MESO/fix_mvv_dpd.cpp
@@ -17,8 +17,8 @@
    modified velocity-Verlet (MVV) algorithm.
    Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm.
 
-   Contributing author: Zhen Li (Brown University)
-   Email: zhen_li@brown.edu
+   Contributing author: Zhen Li (Clemson University)
+   Email: zli7@clemson.edu
 ------------------------------------------------------------------------- */
 
 #include "fix_mvv_dpd.h"
diff --git a/src/DPD-MESO/fix_mvv_edpd.cpp b/src/DPD-MESO/fix_mvv_edpd.cpp
index 856647d792..9b31bc4c5d 100644
--- a/src/DPD-MESO/fix_mvv_edpd.cpp
+++ b/src/DPD-MESO/fix_mvv_edpd.cpp
@@ -17,8 +17,8 @@
    v and edpd_T) using the modified velocity-Verlet (MVV) algorithm.
    Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm.
 
-   Contributing author: Zhen Li (Brown University)
-   Email: zhen_li@brown.edu
+   Contributing author: Zhen Li (Clemson University)
+   Email: zli7@clemson.edu
 
    Please cite the related publication:
    Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. "Energy-
diff --git a/src/DPD-MESO/fix_mvv_tdpd.cpp b/src/DPD-MESO/fix_mvv_tdpd.cpp
index 00c6e29968..1a0dc5d520 100644
--- a/src/DPD-MESO/fix_mvv_tdpd.cpp
+++ b/src/DPD-MESO/fix_mvv_tdpd.cpp
@@ -17,8 +17,8 @@
    v and cc) using the modified velocity-Verlet (MVV) algorithm.
    Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm.
 
-   Contributing author: Zhen Li (Brown University)
-   Email: zhen_li@brown.edu
+   Contributing author: Zhen Li (Clemson University)
+   Email: zli7@clemson.edu
 
    Please cite the related publication:
    Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. "Transport
diff --git a/src/DPD-MESO/pair_edpd.cpp b/src/DPD-MESO/pair_edpd.cpp
index ddbbd05085..b05f588b7c 100644
--- a/src/DPD-MESO/pair_edpd.cpp
+++ b/src/DPD-MESO/pair_edpd.cpp
@@ -13,8 +13,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Zhen Li (Brown University)
-   Email: zhen_li@brown.edu
+   Contributing author: Zhen Li (Clemson University)
+   Email: zli7@clemson.edu
 ------------------------------------------------------------------------- */
 
 #include "pair_edpd.h"
diff --git a/src/DPD-MESO/pair_mdpd.cpp b/src/DPD-MESO/pair_mdpd.cpp
index 053d322f00..ec0a57be15 100644
--- a/src/DPD-MESO/pair_mdpd.cpp
+++ b/src/DPD-MESO/pair_mdpd.cpp
@@ -13,8 +13,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Zhen Li (Brown University)
-   Email: zhen_li@brown.edu
+   Contributing author: Zhen Li (Clemson University)
+   Email: zli7@clemson.edu
 ------------------------------------------------------------------------- */
 
 #include "pair_mdpd.h"
diff --git a/src/DPD-MESO/pair_mdpd_rhosum.cpp b/src/DPD-MESO/pair_mdpd_rhosum.cpp
index b44ca94c4e..773248a212 100644
--- a/src/DPD-MESO/pair_mdpd_rhosum.cpp
+++ b/src/DPD-MESO/pair_mdpd_rhosum.cpp
@@ -17,7 +17,7 @@
    before the force calculation.
    The code uses 3D Lucy kernel, it can be modified for other kernels.
 
-   Contributing author: Zhen Li (Brown University)
+   Contributing author: Zhen Li (Clemson University)
 ------------------------------------------------------------------------- */
 
 #include "pair_mdpd_rhosum.h"
diff --git a/src/DPD-MESO/pair_tdpd.cpp b/src/DPD-MESO/pair_tdpd.cpp
index 76f4b59108..39d9a151d9 100644
--- a/src/DPD-MESO/pair_tdpd.cpp
+++ b/src/DPD-MESO/pair_tdpd.cpp
@@ -13,8 +13,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Zhen Li (Brown University)
-   Email: zhen_li@brown.edu
+   Contributing author: Zhen Li (Clemson University)
+   Email: zli7@clemson.edu
 ------------------------------------------------------------------------- */
 
 #include "pair_tdpd.h"

From ba4cbf7055b6e8e98ed1fbd06ff7c3a0998bccf8 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Thu, 16 Jun 2022 19:41:20 +0000
Subject: [PATCH 375/585] Bump actions/setup-python from 2 to 4

Bumps [actions/setup-python](https://github.com/actions/setup-python) from 2 to 4.
- [Release notes](https://github.com/actions/setup-python/releases)
- [Commits](https://github.com/actions/setup-python/compare/v2...v4)

---
updated-dependencies:
- dependency-name: actions/setup-python
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 .github/workflows/codeql-analysis.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml
index 07b64296a7..07f7564727 100644
--- a/.github/workflows/codeql-analysis.yml
+++ b/.github/workflows/codeql-analysis.yml
@@ -30,7 +30,7 @@ jobs:
         fetch-depth: 2
 
     - name: Setup Python
-      uses: actions/setup-python@v2
+      uses: actions/setup-python@v4
       with:
         python-version: '3.x'
 

From 2fc0a44ab20b1f64ed0539b37ecef76d2a9bb648 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Thu, 16 Jun 2022 19:41:23 +0000
Subject: [PATCH 376/585] Bump actions/cache from 2 to 3

Bumps [actions/cache](https://github.com/actions/cache) from 2 to 3.
- [Release notes](https://github.com/actions/cache/releases)
- [Changelog](https://github.com/actions/cache/blob/main/RELEASES.md)
- [Commits](https://github.com/actions/cache/compare/v2...v3)

---
updated-dependencies:
- dependency-name: actions/cache
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 .github/workflows/unittest-macos.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index 9b8e79425c..e6e5ccfdc8 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -28,7 +28,7 @@ jobs:
       run: mkdir build
 
     - name: Set up ccache
-      uses: actions/cache@v2
+      uses: actions/cache@v3
       with:
         path: ${{ env.CCACHE_DIR }}
         key: macos-ccache-${{ github.sha }}

From 4dbecbba51c4c2e1e9465e97a7ab79aa5c536ad0 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 16 Jun 2022 16:07:40 -0600
Subject: [PATCH 377/585] more work on examples

---
 examples/mdi/README                       |    6 +-
 examples/mdi/Run.sh                       |   16 +-
 examples/mdi/aimd_driver.py               |    6 +-
 examples/mdi/data.series.0.7              | 1018 +++++++++++++++++++++
 examples/mdi/data.series.0.8              | 1018 +++++++++++++++++++++
 examples/mdi/data.series.0.9              | 1018 +++++++++++++++++++++
 examples/mdi/data.snapshot                | 1018 +++++++++++++++++++++
 examples/mdi/in.aimd.alone                |    2 +-
 examples/mdi/in.aimd.driver               |    2 +-
 examples/mdi/in.aimd.driver.plugin        |    2 +-
 examples/mdi/in.aimd.engine               |    3 +
 examples/mdi/{in.aimd.mm => in.aimdpy.mm} |    0
 examples/mdi/{in.aimd.qm => in.aimdpy.qm} |    0
 examples/mdi/in.series.alone              |    6 +-
 examples/mdi/in.series.driver             |   10 +-
 examples/mdi/in.series.driver.plugin      |   10 +-
 examples/mdi/in.snapshot.alone            |   14 +-
 examples/mdi/in.snapshot.driver           |   20 +-
 examples/mdi/in.snapshot.driver.plugin    |   16 +-
 src/MDI/fix_mdi_qm.cpp                    |   12 +-
 20 files changed, 4124 insertions(+), 73 deletions(-)
 create mode 100644 examples/mdi/data.series.0.7
 create mode 100644 examples/mdi/data.series.0.8
 create mode 100644 examples/mdi/data.series.0.9
 create mode 100644 examples/mdi/data.snapshot
 rename examples/mdi/{in.aimd.mm => in.aimdpy.mm} (100%)
 rename examples/mdi/{in.aimd.qm => in.aimdpy.qm} (100%)

diff --git a/examples/mdi/README b/examples/mdi/README
index 9380e2e79a..9ab3a3baf6 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -36,7 +36,7 @@ using same the same version of MPI.
 5 use-case examples are explained below.
 
 See the Run.sh file for commands to run each of the examples
-in all the different modes.
+in all the different modes.  Type "sh Run.sh" to run them all.
 
 In the first 3 examples, results running with MDI should be identical
 to running without MDI (alone log files).  Example #4 has no non-MDI
@@ -130,5 +130,5 @@ used to link to the 2 engines as a plugin libraries.  The example run
 commands below use the default values of the optional switch.  The
 switch is also explained the top of the file; the info is copied here:
 
-#   -nsteps 5
-#     number of timesteps in dynamics runs, default = 5
+#   -nsteps 10
+#     number of timesteps in dynamics runs, default = 10
diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh
index 55c5638841..934b25d4e1 100644
--- a/examples/mdi/Run.sh
+++ b/examples/mdi/Run.sh
@@ -227,30 +227,30 @@ mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name
 
 # Run with TCP: 1 proc each
 
-python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" &
+python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.1 &
 
-lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimd.mm &
+lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimdpy.mm &
 
-lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimd.qm
+lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimdpy.qm
 
 # ---
 
 # Run with TCP: 2 procs + 2 procs + 3 procs
 
-mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" &
+mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.2 &
 
-mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimd.mm.tcp.2 -in in.aimd.mm &
+mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.2 -in in.aimdpy.mm &
 
-mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimd.qm.tcp.3 -in in.aimd.qm
+mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.3 -in in.aimdpy.qm
 
 # ---
 
 # Run with MPI: 1 proc each
 
-mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm.mpi.1 -in in.aimd.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm.qm.1 -in in.aimd.qm
+mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.1 -in in.aimdpy.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.1 -in in.aimdpy.qm > log.aimdpy.driver.mpi.1
 
 # ---
 
 # Run with MPI: 2 procs + 2 procs + 3 procs
 
-mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm.mpi.2 -in in.aimd.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm.mpi.3 -in in.aimd.qm
+mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.2 -in in.aimdpy.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.3 -in in.aimdpy.qm > log.aimdpy.driver.mpi.2
diff --git a/examples/mdi/aimd_driver.py b/examples/mdi/aimd_driver.py
index 2d8fe10c1a..cb01a85e42 100644
--- a/examples/mdi/aimd_driver.py
+++ b/examples/mdi/aimd_driver.py
@@ -23,8 +23,8 @@
 #   -plugin_args arglist
 #     args to add when launching plugin library, only when using plugin mode
 #     enclose arglist in quotes if multiple words
-#   -nsteps 5
-#     number of timesteps, default = 5
+#   -nsteps 10
+#     number of timesteps, default = 10
 
 import sys,math,random
 import mdi
@@ -183,7 +183,7 @@ mdiarg = ""
 plugin = ""
 plugin_args = ""
 
-nsteps = 5
+nsteps = 10
 
 # parse command-line args
 
diff --git a/examples/mdi/data.series.0.7 b/examples/mdi/data.series.0.7
new file mode 100644
index 0000000000..641d8b07c9
--- /dev/null
+++ b/examples/mdi/data.series.0.7
@@ -0,0 +1,1018 @@
+LAMMPS data file via write_data, version 2 Jun 2022, timestep = 0
+
+500 atoms
+1 atom types
+
+0 8.939035350965677 xlo xhi
+0 8.939035350965677 ylo yhi
+0 8.939035350965677 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.8939035350965676 0.8939035350965676 0 0 0 0
+3 1 0.8939035350965676 0 0.8939035350965676 0 0 0
+4 1 0 0.8939035350965676 0.8939035350965676 0 0 0
+5 1 1.7878070701931352 0 0 0 0 0
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+7 1 2.6817106052897026 0 0.8939035350965676 0 0 0
+8 1 1.7878070701931352 0.8939035350965676 0.8939035350965676 0 0 0
+9 1 3.5756141403862705 0 0 0 0 0
+10 1 4.469517675482838 0.8939035350965676 0 0 0 0
+11 1 4.469517675482838 0 0.8939035350965676 0 0 0
+12 1 3.5756141403862705 0.8939035350965676 0.8939035350965676 0 0 0
+13 1 5.363421210579405 0 0 0 0 0
+14 1 6.257324745675973 0.8939035350965676 0 0 0 0
+15 1 6.257324745675973 0 0.8939035350965676 0 0 0
+16 1 5.363421210579405 0.8939035350965676 0.8939035350965676 0 0 0
+17 1 7.151228280772541 0 0 0 0 0
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+21 1 0 1.7878070701931352 0 0 0 0
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diff --git a/examples/mdi/data.series.0.8 b/examples/mdi/data.series.0.8
new file mode 100644
index 0000000000..38fb5dd47e
--- /dev/null
+++ b/examples/mdi/data.series.0.8
@@ -0,0 +1,1018 @@
+LAMMPS data file via write_data, version 2 Jun 2022, timestep = 0
+
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diff --git a/examples/mdi/data.series.0.9 b/examples/mdi/data.series.0.9
new file mode 100644
index 0000000000..1944096898
--- /dev/null
+++ b/examples/mdi/data.series.0.9
@@ -0,0 +1,1018 @@
+LAMMPS data file via write_data, version 2 Jun 2022, timestep = 0
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diff --git a/examples/mdi/data.snapshot b/examples/mdi/data.snapshot
new file mode 100644
index 0000000000..0bf550ef61
--- /dev/null
+++ b/examples/mdi/data.snapshot
@@ -0,0 +1,1018 @@
+LAMMPS data file via write_data, version 2 Jun 2022, timestep = 0
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+472 0 0 0
+473 0 0 0
+474 0 0 0
+475 0 0 0
+476 0 0 0
+477 0 0 0
+478 0 0 0
+479 0 0 0
+480 0 0 0
+481 0 0 0
+482 0 0 0
+483 0 0 0
+484 0 0 0
+485 0 0 0
+486 0 0 0
+487 0 0 0
+488 0 0 0
+489 0 0 0
+490 0 0 0
+491 0 0 0
+492 0 0 0
+493 0 0 0
+494 0 0 0
+495 0 0 0
+496 0 0 0
+497 0 0 0
+498 0 0 0
+499 0 0 0
+500 0 0 0
diff --git a/examples/mdi/in.aimd.alone b/examples/mdi/in.aimd.alone
index e2857c5704..9332730af4 100644
--- a/examples/mdi/in.aimd.alone
+++ b/examples/mdi/in.aimd.alone
@@ -29,4 +29,4 @@ fix		1 all nve
 thermo_style    custom step temp pe etotal press vol
 thermo          1
 
-run             5
+run             10
diff --git a/examples/mdi/in.aimd.driver b/examples/mdi/in.aimd.driver
index b21826d831..652048b6c4 100644
--- a/examples/mdi/in.aimd.driver
+++ b/examples/mdi/in.aimd.driver
@@ -28,4 +28,4 @@ fix             2 all mdi/qm virial yes
 thermo_style    custom step temp pe etotal press vol
 thermo          1
 
-run             5
+run             10
diff --git a/examples/mdi/in.aimd.driver.plugin b/examples/mdi/in.aimd.driver.plugin
index 97514cbcd2..a021f12b07 100644
--- a/examples/mdi/in.aimd.driver.plugin
+++ b/examples/mdi/in.aimd.driver.plugin
@@ -30,4 +30,4 @@ thermo          1
 
 mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
                 infile in.aimd.engine extra "-log log.aimd.engine.plugin" &
-                command "run 5"
+                command "run 10"
diff --git a/examples/mdi/in.aimd.engine b/examples/mdi/in.aimd.engine
index f3293e048d..a64d166a24 100644
--- a/examples/mdi/in.aimd.engine
+++ b/examples/mdi/in.aimd.engine
@@ -14,4 +14,7 @@ pair_coeff	1 1 1.0 1.0 2.5
 neighbor	0.3 bin
 neigh_modify	delay 0 every 1 check yes
 
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
 mdi             engine
diff --git a/examples/mdi/in.aimd.mm b/examples/mdi/in.aimdpy.mm
similarity index 100%
rename from examples/mdi/in.aimd.mm
rename to examples/mdi/in.aimdpy.mm
diff --git a/examples/mdi/in.aimd.qm b/examples/mdi/in.aimdpy.qm
similarity index 100%
rename from examples/mdi/in.aimd.qm
rename to examples/mdi/in.aimdpy.qm
diff --git a/examples/mdi/in.series.alone b/examples/mdi/in.series.alone
index f359581c50..2e17468507 100644
--- a/examples/mdi/in.series.alone
+++ b/examples/mdi/in.series.alone
@@ -11,11 +11,7 @@ label LOOP
   units		lj
   atom_style	atomic
 
-  lattice	fcc ${rho}
-  region	box block 0 $x 0 $y 0 $z
-  create_box	1 box
-  create_atoms	1 box
-  mass		1 1.0
+  read_data     data.series.${rho}
 
   displace_atoms all random 0.1 0.1 0.1 48294
 
diff --git a/examples/mdi/in.series.driver b/examples/mdi/in.series.driver
index 4089dd66ec..267df465fc 100644
--- a/examples/mdi/in.series.driver
+++ b/examples/mdi/in.series.driver
@@ -13,11 +13,7 @@ label LOOP
   units		lj
   atom_style	atomic
 
-  lattice	fcc ${rho}
-  region	box block 0 $x 0 $y 0 $z
-  create_box	1 box
-  create_atoms	1 box
-  mass		1 1.0
+  read_data     data.series.${rho}
 
   displace_atoms all random 0.1 0.1 0.1 48294
 
@@ -25,9 +21,9 @@ label LOOP
   neigh_modify	delay 0 every 1 check yes
 
   fix           1 all mdi/qm add no virial yes connect no
-  variable      epress equal (f_1[1]+f_1[2]+f_1[3])/3
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
 
-  thermo_style  custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3]
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
 
   run           0
 
diff --git a/examples/mdi/in.series.driver.plugin b/examples/mdi/in.series.driver.plugin
index 8096b56886..f1189940b4 100644
--- a/examples/mdi/in.series.driver.plugin
+++ b/examples/mdi/in.series.driver.plugin
@@ -11,11 +11,7 @@ label LOOP
   units		lj
   atom_style	atomic
 
-  lattice	fcc ${rho}
-  region	box block 0 $x 0 $y 0 $z
-  create_box	1 box
-  create_atoms	1 box
-  mass		1 1.0
+  read_data     data.series.${rho}
 
   displace_atoms all random 0.1 0.1 0.1 48294
 
@@ -23,9 +19,9 @@ label LOOP
   neigh_modify	delay 0 every 1 check yes
 
   fix           1 all mdi/qm add no virial yes
-  variable      epress equal (f_1[1]+f_1[2]+f_1[3])/3
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
 
-  thermo_style  custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3]
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
 
   mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
                 infile in.series.engine &
diff --git a/examples/mdi/in.snapshot.alone b/examples/mdi/in.snapshot.alone
index cf9683be3f..7633dcaae3 100644
--- a/examples/mdi/in.snapshot.alone
+++ b/examples/mdi/in.snapshot.alone
@@ -1,17 +1,9 @@
 # 3d Lennard-Jones melt - MDI driver script
 
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
 units		lj
 atom_style	atomic
 
-lattice		fcc 0.8442
-region		box block 0 $x 0 $y 0 $z
-create_box	1 box
-create_atoms	1 box
-mass		1 1.0
+read_data       data.snapshot
 
 velocity	all create 1.44 87287 loop geom
 
@@ -29,8 +21,8 @@ thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
 
 thermo          100
 
-dump            1 all custom 500 dump.snapshot.alone &
+dump            1 all custom 100 dump.snapshot.alone &
                 id type x y z fx fy fz
 dump_modify     1 sort id
 
-run             1500
+run             300
diff --git a/examples/mdi/in.snapshot.driver b/examples/mdi/in.snapshot.driver
index 607a52a456..78205efb0f 100644
--- a/examples/mdi/in.snapshot.driver
+++ b/examples/mdi/in.snapshot.driver
@@ -1,17 +1,9 @@
 # 3d Lennard-Jones melt - MDI driver script
 
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
 units		lj
 atom_style	atomic
 
-lattice		fcc 0.8442
-region		box block 0 $x 0 $y 0 $z
-create_box	1 box
-create_atoms	1 box
-mass		1 1.0
+read_data       data.snapshot
 
 velocity	all create 1.44 87287 loop geom
 
@@ -23,19 +15,19 @@ neigh_modify	delay 0 every 1 check yes
 
 fix		1 all nve
 
-fix             2 all mdi/qm add no every 500 virial yes
+fix             2 all mdi/qm add no every 100 virial yes
 
 compute         1 all pressure NULL virial
-variable        epress equal (f_2[1]+f_2[2]+f_2[3])/3
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
 
 thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
 
 thermo          100
 
-dump            1 all custom 500 dump.snapshot.driver &
+dump            1 all custom 100 dump.snapshot.driver &
                 id type x y z f_2[1] f_2[2] f_2[3]
 dump_modify     1 sort id
 
-run             1500 pre no post no every 500 &
+run             300 pre no post no every 100 &
                 "print 'QM eng = $(f_2/atoms)'" & 
-                "print 'QM virial = $(v_epress) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
diff --git a/examples/mdi/in.snapshot.driver.plugin b/examples/mdi/in.snapshot.driver.plugin
index 2fdca3f6cd..37f0fba2f9 100644
--- a/examples/mdi/in.snapshot.driver.plugin
+++ b/examples/mdi/in.snapshot.driver.plugin
@@ -7,11 +7,7 @@ variable	z index 5
 units		lj
 atom_style	atomic
 
-lattice		fcc 0.8442
-region		box block 0 $x 0 $y 0 $z
-create_box	1 box
-create_atoms	1 box
-mass		1 1.0
+read_data       data.snapshot
 
 velocity	all create 1.44 87287 loop geom
 
@@ -23,16 +19,16 @@ neigh_modify	delay 0 every 1 check yes
 
 fix		1 all nve
 
-fix             2 all mdi/qm add no every 500 virial yes
+fix             2 all mdi/qm add no every 100 virial yes
 
 compute         1 all pressure NULL virial
-variable        epress equal (f_2[1]+f_2[2]+f_2[3])/3
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
 
 thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
 
 thermo          100
 
-dump            1 all custom 500 dump.snapshot.driver.plugin &
+dump            1 all custom 100 dump.snapshot.driver.plugin &
                 id type x y z f_2[1] f_2[2] f_2[3]
 dump_modify     1 sort id
 
@@ -40,7 +36,7 @@ mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
                 infile in.snapshot.engine &
                 extra "-log log.snapshot.engine.plugin" &
                 command """
-                run 1500 pre no post no every 500
+                run 300 pre no post no every 100
                 "print 'QM eng = $(f_2/atoms)'"
-                "print 'QM virial = $(v_epress) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
                 """
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index 99f23f7e59..0b05263f01 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -344,11 +344,19 @@ void FixMDIQM::post_force(int vflag)
   }
 
   // optionally set fix->virial
-  // divide by nprocs so each proc stores a portion
+  //   multiply by volume to make it extensive
+  //   divide by nprocs so each proc stores a portion
+  // this is b/c ComputePressure expects that as input from a fix
+  //   it will do an MPI_Allreduce and divide by volume
 
   if (virialflag && addflag) {
+    double volume;
+    if (domain->dimension == 2)
+      volume = domain->xprd * domain->yprd;
+    else if (domain->dimension == 3)
+      volume = domain->xprd * domain->yprd * domain->zprd;
     for (int i = 0; i < 6; i++)
-      virial[i] = qm_virial[i]/nprocs;
+      virial[i] = qm_virial[i]*volume/nprocs;
   }
 }
 

From 1f35065afcfd6476a4d33b7aff28f46701311ea9 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 16 Jun 2022 17:38:57 -0600
Subject: [PATCH 378/585] change to 9 element stress tensor

---
 examples/mdi/sequence_driver.py |  6 +++---
 src/MDI/fix_mdi_qm.cpp          | 18 +++++++++++-------
 src/MDI/fix_mdi_qm.h            |  2 +-
 src/MDI/mdi_engine.cpp          | 13 +++++++++----
 4 files changed, 24 insertions(+), 15 deletions(-)

diff --git a/examples/mdi/sequence_driver.py b/examples/mdi/sequence_driver.py
index b0b26f6d7f..33dcf61b70 100644
--- a/examples/mdi/sequence_driver.py
+++ b/examples/mdi/sequence_driver.py
@@ -155,7 +155,7 @@ def perform_tasks(world,mdicomm,dummy):
     # request virial tensor
 
     mdi.MDI_Send_command("<STRESS",mdicomm)
-    virial = mdi.MDI_Recv(6,mdi.MDI_DOUBLE,mdicomm)
+    virial = mdi.MDI_Recv(9,mdi.MDI_DOUBLE,mdicomm)
     virial = world.bcast(virial,root=0)
 
     # request forces
@@ -165,10 +165,10 @@ def perform_tasks(world,mdicomm,dummy):
     world.Bcast(forces,root=0)
 
     # final output from each calculation
-    # pressure = just virial component, no kinetic component
+    # pressure = trace of virial tensor, no kinetic component
   
     aveeng = pe/natoms
-    pressure = (virial[0] + virial[1] + virial[2]) / 3.0
+    pressure = (virial[0] + virial[4] + virial[8]) / 3.0
 
     m = 0
     fx = fy = fz = 0.0
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index 0b05263f01..e819087844 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -329,18 +329,22 @@ void FixMDIQM::post_force(int vflag)
     }
   }
 
-  // optionally request pressure tensor from MDI engine, convert to virial
+  // optionally request stress tensor from MDI engine, convert to virial
   // qm_virial = fix output for global QM virial
 
   if (virialflag) {
     ierr = MDI_Send_command("<STRESS", mdicomm);
     if (ierr) error->all(FLERR, "MDI: <STRESS command");
-    ierr = MDI_Recv(qm_virial, 6, MDI_DOUBLE, mdicomm);
+    ierr = MDI_Recv(qm_virial, 9, MDI_DOUBLE, mdicomm);
     if (ierr) error->all(FLERR, "MDI: <STRESS data");
-    MPI_Bcast(qm_virial, 6, MPI_DOUBLE, 0, world);
+    MPI_Bcast(qm_virial, 9, MPI_DOUBLE, 0, world);
 
-    for (int i = 0; i < 6; i++)
-      qm_virial[i] *= mdi2lmp_pressure;
+    qm_virial_symmetric[0] = qm_virial[0] * mdi2lmp_pressure;
+    qm_virial_symmetric[1] = qm_virial[4] * mdi2lmp_pressure;
+    qm_virial_symmetric[2] = qm_virial[8] * mdi2lmp_pressure;
+    qm_virial_symmetric[3] = 0.5*(qm_virial[1]+qm_virial[3]) * mdi2lmp_pressure;
+    qm_virial_symmetric[4] = 0.5*(qm_virial[2]+qm_virial[6]) * mdi2lmp_pressure;
+    qm_virial_symmetric[5] = 0.5*(qm_virial[5]+qm_virial[7]) * mdi2lmp_pressure;
   }
 
   // optionally set fix->virial
@@ -356,7 +360,7 @@ void FixMDIQM::post_force(int vflag)
     else if (domain->dimension == 3)
       volume = domain->xprd * domain->yprd * domain->zprd;
     for (int i = 0; i < 6; i++)
-      virial[i] = qm_virial[i]*volume/nprocs;
+      virial[i] = qm_virial_symmetric[i]*volume/nprocs;
   }
 }
 
@@ -382,7 +386,7 @@ double FixMDIQM::compute_scalar()
 
 double FixMDIQM::compute_vector(int n)
 {
-  return qm_virial[n];
+  return qm_virial_symmetric[n];
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h
index 2d6f4b0d23..1db6a0cce2 100644
--- a/src/MDI/fix_mdi_qm.h
+++ b/src/MDI/fix_mdi_qm.h
@@ -47,7 +47,7 @@ class FixMDIQM : public Fix {
 
   double qm_energy;
   int lmpunits;
-  double qm_virial[6],qm_virial_all[6];
+  double qm_virial[9],qm_virial_symmetric[6];
   double **fqm;
 
   MDI_Comm mdicomm;
diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp
index c5fc7e0b50..6a58512cfa 100644
--- a/src/MDI/mdi_engine.cpp
+++ b/src/MDI/mdi_engine.cpp
@@ -1413,16 +1413,21 @@ void MDIEngine::send_pe()
 
 /* ----------------------------------------------------------------------
    <STRESS command
-   send 6-component stress tensor (no kinetic energy term)
+   send 9-component stress tensor (no kinetic energy term)
 ---------------------------------------------------------------------- */
 
 void MDIEngine::send_stress()
 {
-  double vtensor[6];
+  double vtensor_full[9];
   press->compute_vector();
-  for (int i = 0; i < 6; i++) vtensor[i] = press->vector[i] * lmp2mdi_pressure;
+  vtensor_full[0] = press->vector[0] * lmp2mdi_pressure;
+  vtensor_full[4] = press->vector[1] * lmp2mdi_pressure;
+  vtensor_full[8] = press->vector[2] * lmp2mdi_pressure;
+  vtensor_full[1] = vtensor_full[3] = press->vector[3] * lmp2mdi_pressure;
+  vtensor_full[2] = vtensor_full[6] = press->vector[4] * lmp2mdi_pressure;
+  vtensor_full[5] = vtensor_full[7] = press->vector[5] * lmp2mdi_pressure;
 
-  int ierr = MDI_Send(vtensor, 6, MDI_DOUBLE, mdicomm);
+  int ierr = MDI_Send(vtensor_full, 9, MDI_DOUBLE, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <STRESS data");
 }
 

From f12e8f932afb32cc462e71f21dbe336578110c98 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 Jun 2022 18:20:46 -0600
Subject: [PATCH 379/585] Eliminated problem with unassigned coordinates in
 grid array

---
 src/ML-SNAP/compute_sna_grid.cpp | 14 +++++++-------
 src/compute_grid.cpp             |  7 ++++---
 src/compute_grid.h               |  1 -
 3 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index e96b54e7ed..1d868ba769 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -242,10 +242,12 @@ void ComputeSNAGrid::compute_array()
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
+	double xgrid[3];
 	const int igrid = iz*(nx*ny) + iy*nx + ix;
-	const double xtmp = grid[igrid][0];
-	const double ytmp = grid[igrid][1];
-	const double ztmp = grid[igrid][2];
+	grid2x(igrid, xgrid);
+	const double xtmp = xgrid[0];
+	const double ytmp = xgrid[1];
+	const double ztmp = xgrid[2];
 
 	// currently, all grid points are type 1
 	
@@ -275,8 +277,6 @@ void ComputeSNAGrid::compute_array()
 	  if (chemflag)
             jelem = map[jtype];
 
-	  // printf("jtype = %d cutsq[jtype][jtype] = %g\n",
-	  // 	jtype, cutsq[jtype][jtype]);
 	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
 	    snaptr->rij[ninside][0] = delx;
 	    snaptr->rij[ninside][1] = dely;
@@ -315,7 +315,7 @@ void ComputeSNAGrid::compute_array()
 	}
       }
 
-  memset(grid[0],0,ngrid*size_array_cols*sizeof(double));
+  memset(&grid[0][0],0,size_array_rows*size_array_cols*sizeof(double));
 
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
@@ -324,7 +324,7 @@ void ComputeSNAGrid::compute_array()
   	for (int j = 0; j < nvalues; j++)
   	  grid[igrid][size_array_cols_base + j] = gridlocal[size_array_cols_base + j][iz][iy][ix];
       }
-  MPI_Allreduce(&grid[0][0],&gridall[0][0],ngrid*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&grid[0][0],&gridall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
   assign_coords_all();
 
 }
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 91d320bf63..dd21b731e8 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -51,7 +51,7 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
 
   nargbase = iarg - iarg0;
 
-  size_array_rows = ngrid = nx*ny*nz;
+  size_array_rows = nx*ny*nz;
   size_array_cols_base = 3;
   gridlocal_allocated = 0;
 }
@@ -106,7 +106,7 @@ void ComputeGrid::grid2x(int igrid, double *x)
 void ComputeGrid::assign_coords_all()
 {
   double x[3];
-  for (int igrid = 0; igrid < ngrid; igrid++) {
+  for (int igrid = 0; igrid < size_array_rows; igrid++) {
     grid2x(igrid,x);
     gridall[igrid][0] = x[0];
     gridall[igrid][1] = x[1];
@@ -122,12 +122,13 @@ void ComputeGrid::allocate()
 {
   // allocate arrays
 
+  printf("In allocate() %d %d \n", size_array_rows,size_array_cols);
   memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
   memory->create(gridall,size_array_rows,size_array_cols,"grid:gridall");
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
     memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
-			    nxlo,nxhi,"grid:gridlocal");
+  			    nxlo,nxhi,"grid:gridlocal");
   }
   array = gridall;
 }
diff --git a/src/compute_grid.h b/src/compute_grid.h
index ab8e5bbf9e..7bda1a89fa 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -32,7 +32,6 @@ class ComputeGrid : public Compute {
  protected:
   int nx, ny, nz;                      // global grid dimensions
   int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
-  int ngrid;                           // number of global grid points
   int ngridlocal;                      // number of local grid points
   int nvalues;                         // number of values per grid point
   double **grid;                       // global grid

From a7c5b5e8fd152f5abe064451b4371a9695834095 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 Jun 2022 20:22:40 -0600
Subject: [PATCH 380/585] Finsished documentation

---
 doc/src/Commands_compute.rst                |   2 +
 doc/src/Errors_warnings.rst                 |   6 +
 doc/src/Packages_details.rst                |   2 +
 doc/src/compute.rst                         |   2 +
 doc/src/compute_sna_atom.rst                | 300 +++++++++++++++++++-
 doc/utils/sphinx-config/false_positives.txt |   3 +
 src/ML-SNAP/compute_sna_grid.h              |   6 -
 src/ML-SNAP/compute_sna_grid_local.h        |   8 -
 8 files changed, 311 insertions(+), 18 deletions(-)

diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst
index 61c5e83eda..bb0c3e9c2a 100644
--- a/doc/src/Commands_compute.rst
+++ b/doc/src/Commands_compute.rst
@@ -138,6 +138,8 @@ KOKKOS, o = OPENMP, t = OPT.
    * :doc:`smd/vol <compute_smd_vol>`
    * :doc:`snap <compute_sna_atom>`
    * :doc:`sna/atom <compute_sna_atom>`
+   * :doc:`sna/grid <compute_sna_atom>`
+   * :doc:`sna/grid/local <compute_sna_atom>`
    * :doc:`snad/atom <compute_sna_atom>`
    * :doc:`snav/atom <compute_sna_atom>`
    * :doc:`sph/e/atom <compute_sph_e_atom>`
diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst
index 2d588a1b77..ab06ac523c 100644
--- a/doc/src/Errors_warnings.rst
+++ b/doc/src/Errors_warnings.rst
@@ -470,6 +470,12 @@ This will most likely cause errors in kinetic fluctuations.
 *More than one compute sna/atom*
    Self-explanatory.
 
+*More than one compute sna/grid*
+   Self-explanatory.
+
+*More than one compute sna/grid/local*
+   Self-explanatory.
+
 *More than one compute snad/atom*
    Self-explanatory.
 
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index aaac06a4a8..92a4cab46b 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -1801,6 +1801,8 @@ computes which analyze attributes of the potential.
 * src/ML-SNAP: filenames -> commands
 * :doc:`pair_style snap <pair_snap>`
 * :doc:`compute sna/atom <compute_sna_atom>`
+* :doc:`compute sna/grid <compute_sna_atom>`
+* :doc:`compute sna/grid/local <compute_sna_atom>`
 * :doc:`compute snad/atom <compute_sna_atom>`
 * :doc:`compute snav/atom <compute_sna_atom>`
 * examples/snap
diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index 6fdedbbb95..cf17433035 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -284,6 +284,8 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`smd/vol <compute_smd_vol>` - per-particle volumes and their sum in Smooth Mach Dynamics
 * :doc:`snap <compute_sna_atom>` - gradients of SNAP energy and forces w.r.t. linear coefficients and related quantities for fitting SNAP potentials
 * :doc:`sna/atom <compute_sna_atom>` - bispectrum components for each atom
+* :doc:`sna/grid <compute_sna_atom>` - global array of bispectrum components on a regular grid 
+* :doc:`sna/grid/local <compute_sna_atom>` - local array of bispectrum components on a regular grid 
 * :doc:`snad/atom <compute_sna_atom>` - derivative of bispectrum components for each atom
 * :doc:`snav/atom <compute_sna_atom>` - virial contribution from bispectrum components for each atom
 * :doc:`sph/e/atom <compute_sph_e_atom>` - per-atom internal energy of Smooth-Particle Hydrodynamics atoms
diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 54a6df02a2..2bbee1e6b6 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -24,6 +24,9 @@ Syntax
    compute ID group-ID snad/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
    compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
    compute ID group-ID snap rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
+   compute ID group-ID snap rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
+   compute ID group-ID sna/grid nx ny nz rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
+   compute ID group-ID sna/grid/local nx ny nz rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * sna/atom = style name of this compute command
@@ -32,6 +35,7 @@ Syntax
 * twojmax = band limit for bispectrum components (non-negative integer)
 * R_1, R_2,... = list of cutoff radii, one for each type (distance units)
 * w_1, w_2,... = list of neighbor weights, one for each type
+* nx, ny, nz = number of grid points in x, y, and z directions (positive integer)  
 * zero or more keyword/value pairs may be appended
 * keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag* or *sinner* or *dinner*
 
@@ -78,6 +82,7 @@ Examples
    compute snap all snap 1.4 0.95 6 2.0 1.0
    compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 chem 2 0 1
    compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 switchinnerflag 1 sinner 1.35 1.6 dinner 0.25 0.3
+   compute bgrid all sna/grid/local 200 200 200 1.4 0.95 6 2.0 1.0
 
 Description
 """""""""""
@@ -212,6 +217,46 @@ command:
 See section below on output for a detailed explanation of the data
 layout in the global array.
 
+The compute *sna/grid* and *sna/grid/local* commands calculate
+bispectrum components for a regular grid of points.
+These are calculated from the local density of nearby atoms *i'*
+around each grid point, as if there was a central atom *i*
+at the grid point. This is useful for characterizing fine-scale
+structure in a configuration of atoms, and it has been used
+to build a machine-learning surrogate for finite-temperature Kohn-Sham 
+density functional theory (:ref:`Ellis et al. <Ellis2021>`).
+Neighbor atoms not in the group do not contribute to the
+bispectrum components of the grid points. The distance cutoff :math:`R_{ii'}`
+and other parameters are defined as for a central atom with the same type as the
+neighbor atoms *i'*.
+
+Compute *sna/grid* calculates a global array containing bispectrum
+components for a regular grid of points.  
+The grid is aligned with the current box dimensions, with the
+first point at the box origin, and forming a regular 3d array with
+*nx*, *ny*, and *nz* points in the x, y, and z directions. For triclinic
+boxes, the array is congruent with the periodic lattice vectors
+a, b, and c. The array contains one row for each of the
+:math:`nx \times ny \times nz` grid points, looping over the index for *ix* fastest,
+then *iy*, and *iz* slowest.  Each row of the array contains the *x*, *y*,
+and *z* coordinates of the grid point, followed by the bispectrum
+components. See section below on output for a detailed explanation of the data
+layout in the global array.
+
+Compute *sna/grid/local* calculates bispectrum components of a regular
+grid of points similarly to compute *sna/grid* described above.
+However, because the array is local, it contains only rows for grid points
+that are local to the processor subdomain. The global grid
+of :math:`nx \times ny \times nz` points is still laid out in space the same as for *sna/grid*,
+but grid points are strictly partitioned, so that every grid point appears in
+one and only one local array.  The array contains one row for each of the
+local grid points, looping over the global index *ix* fastest,
+then *iy*, and *iz* slowest.  Each row of the array contains
+the global indexes *ix*, *iy*, and *iz* first, followed by the *x*, *y*,
+and *z* coordinates of the grid point, followed by the bispectrum
+components. See section below on output for a detailed explanation of the data
+layout in the global array.
+
 The value of all bispectrum components will be zero for atoms not in
 the group. Neighbor atoms not in the group do not contribute to the
 bispectrum of atoms in the group.
@@ -441,6 +486,250 @@ page for an overview of LAMMPS output options. To see how this command
 can be used within a Python workflow to train SNAP potentials, see the
 examples in `FitSNAP <https://github.com/FitSNAP/FitSNAP>`_.
 
+The value of all bispectrum components will be zero for atoms not in
+the group. Neighbor atoms not in the group do not contribute to the
+bispectrum of atoms in the group.
+
+The neighbor list needed to compute this quantity is constructed each
+time the calculation is performed (i.e. each time a snapshot of atoms
+is dumped).  Thus it can be inefficient to compute/dump this quantity
+too frequently.
+
+The argument *rcutfac* is a scale factor that controls the ratio of
+atomic radius to radial cutoff distance.
+
+The argument *rfac0* and the optional keyword *rmin0* define the
+linear mapping from radial distance to polar angle :math:`theta_0` on the
+3-sphere, given above.
+
+The argument *twojmax* defines which
+bispectrum components are generated. See section below on output for a
+detailed explanation of the number of bispectrum components and the
+ordered in which they are listed.
+
+The keyword *switchflag* can be used to turn off the switching
+function :math:`f_c(r)`.
+
+The keyword *bzeroflag* determines whether or not *B0*, the bispectrum
+components of an atom with no neighbors, are subtracted from the
+calculated bispectrum components. This optional keyword normally only
+affects compute *sna/atom*\ . However, when *quadraticflag* is on, it
+also affects *snad/atom* and *snav/atom*\ .
+
+The keyword *quadraticflag* determines whether or not the quadratic
+combinations of bispectrum quantities are generated.  These are formed
+by taking the outer product of the vector of bispectrum components with
+itself.  See section below on output for a detailed explanation of the
+number of quadratic terms and the ordered in which they are listed.
+
+The keyword *chem* activates the explicit multi-element variant of the
+SNAP bispectrum components. The argument *nelements* specifies the
+number of SNAP elements that will be handled.  This is followed by
+*elementlist*, a list of integers of length *ntypes*, with values in the
+range [0, *nelements* ), which maps each LAMMPS type to one of the SNAP
+elements.  Note that multiple LAMMPS types can be mapped to the same
+element, and some elements may be mapped by no LAMMPS type. However, in
+typical use cases (training SNAP potentials) the mapping from LAMMPS
+types to elements is one-to-one.
+
+The explicit multi-element variant invoked by the *chem* keyword
+partitions the density of neighbors into partial densities for each
+chemical element.  This is described in detail in the paper by
+:ref:`Cusentino et al. <Cusentino2020>` The bispectrum components are
+indexed on ordered triplets of elements:
+
+.. math::
+
+   B_{j_1,j_2,j}^{\kappa\lambda\mu} =
+   \sum_{m_1,m'_1=-j_1}^{j_1}\sum_{m_2,m'_2=-j_2}^{j_2}\sum_{m,m'=-j}^{j} (u^{\mu}_{j,m,m'})^*
+   H {\scriptscriptstyle \begin{array}{l} {j} {m} {m'} \\
+        {j_1} {m_1} {m'_1} \\
+        {j_2} {m_2} {m'_2} \end{array}}
+        u^{\kappa}_{j_1,m_1,m'_1} u^{\lambda}_{j_2,m_2,m'_2}
+
+where :math:`u^{\mu}_{j,m,m'}` is an expansion coefficient for the partial density of neighbors
+of element :math:`\mu`
+
+.. math::
+
+  u^{\mu}_{j,m,m'} =  w^{self}_{\mu_{i}\mu} U^{j,m,m'}(0,0,0) + \sum_{r_{ii'} < R_{ii'}}{\delta_{\mu\mu_{i'}}f_c(r_{ii'}) w_{\mu_{i'}} U^{j,m,m'}(\theta_0,\theta,\phi)}
+
+where :math:`w^{self}_{\mu_{i}\mu}` is the self-contribution, which is
+either 1 or 0 (see keyword *wselfallflag* below),
+:math:`\delta_{\mu\mu_{i'}}` indicates that the sum is only over
+neighbor atoms of element :math:`\mu`, and all other quantities are the
+same as those appearing in the original equation for :math:`u^j_{m,m'}`
+given above.
+
+The keyword *wselfallflag* defines the rule used for the
+self-contribution.  If *wselfallflag* is on, then
+:math:`w^{self}_{\mu_{i}\mu}` = 1. If it is off then
+:math:`w^{self}_{\mu_{i}\mu}` = 0, except in the case of
+:math:`{\mu_{i}=\mu}`, when :math:`w^{self}_{\mu_{i}\mu}` = 1.  When the
+*chem* keyword is not used, this keyword has no effect.
+
+The keyword *bnormflag* determines whether or not the bispectrum
+component :math:`B_{j_1,j_2,j}` is divided by a factor of :math:`2j+1`.
+This normalization simplifies force calculations because of the
+following symmetry relation
+
+.. math::
+
+ \frac{B_{j_1,j_2,j}}{2j+1} = \frac{B_{j,j_2,j_1}}{2j_1+1} = \frac{B_{j_1,j,j_2}}{2j_2+1}
+
+This option is typically used in conjunction with the *chem* keyword,
+and LAMMPS will generate a warning if both *chem* and *bnormflag*
+are not both set or not both unset.
+
+The keyword *bikflag* determines whether or not to expand the bispectrum
+rows of the global array returned by compute snap. If *bikflag* is set
+to *1* then the bispectrum row, which is typically the per-atom bispectrum
+descriptors :math:`B_{i,k}` summed over all atoms *i* to produce
+:math:`B_k`, becomes bispectrum rows equal to the number of atoms. Thus,
+the resulting bispectrum rows are :math:`B_{i,k}` instead of just
+:math:`B_k`. In this case, the entries in the final column for these rows
+are set to zero.
+
+The keyword *switchinnerflag* with value 1
+activates an additional radial switching
+function similar to :math:`f_c(r)` above, but acting to switch off
+smoothly contributions from neighbor atoms at short separation distances.
+This is useful when SNAP is used in combination with a simple
+repulsive potential. For a neighbor atom at
+distance :math:`r`, its contribution is scaled by a multiplicative
+factor :math:`f_{inner}(r)` defined as follows:
+
+.. math::
+
+               = & 0,  r \leq S_{inner} - D_{inner} \\
+  f_{inner}(r) = & \frac{1}{2}(1 - \cos(\frac{\pi}{2} (1 + \frac{r-S_{inner}}{D_{inner}})), S_{inner} - D_{inner} < r \leq S_{inner} + D_{inner} \\
+               = & 1,  r > S_{inner} + D_{inner}
+
+where the switching region is centered at :math:`S_{inner}` and it extends a distance :math:`D_{inner}`
+to the left and to the right of this.
+With this option, additional keywords *sinner* and *dinner* must be used,
+each followed by *ntypes*
+values for :math:`S_{inner}` and :math:`D_{inner}`, respectively.
+When the central atom and the neighbor atom have different types,
+the values of :math:`S_{inner}` and :math:`D_{inner}` are
+the arithmetic means of the values for both types.
+
+.. note::
+
+   If you have a bonded system, then the settings of :doc:`special_bonds
+   <special_bonds>` command can remove pairwise interactions between
+   atoms in the same bond, angle, or dihedral.  This is the default
+   setting for the :doc:`special_bonds <special_bonds>` command, and
+   means those pairwise interactions do not appear in the neighbor list.
+   Because this fix uses the neighbor list, it also means those pairs
+   will not be included in the calculation.  One way to get around this,
+   is to write a dump file, and use the :doc:`rerun <rerun>` command to
+   compute the bispectrum components for snapshots in the dump file.
+   The rerun script can use a :doc:`special_bonds <special_bonds>`
+   command that includes all pairs in the neighbor list.
+
+----------
+
+Output info
+"""""""""""
+
+Compute *sna/atom* calculates a per-atom array, each column
+corresponding to a particular bispectrum component.  The total number of
+columns and the identity of the bispectrum component contained in each
+column depend of the value of *twojmax*, as described by the following
+piece of python code:
+
+.. parsed-literal::
+
+   for j1 in range(0,twojmax+1):
+       for j2 in range(0,j1+1):
+           for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
+               if (j>=j1): print j1/2.,j2/2.,j/2.
+
+For even twojmax = 2(*m*\ -1), :math:`K = m(m+1)(2m+1)/6`, the *m*\ -th pyramidal number. For odd twojmax = 2 *m*\ -1, :math:`K = m(m+1)(m+2)/3`, twice the *m*\ -th tetrahedral number.
+
+.. note::
+
+   the *diagonal* keyword allowing other possible choices
+   for the number of bispectrum components was removed in 2019,
+   since all potentials use the value of 3, corresponding to the
+   above set of bispectrum components.
+
+Compute *snad/atom* evaluates a per-atom array. The columns are arranged
+into *ntypes* blocks, listed in order of atom type *I*\ .  Each block
+contains three sub-blocks corresponding to the *x*, *y*, and *z*
+components of the atom position.  Each of these sub-blocks contains *K*
+columns for the *K* bispectrum components, the same as for compute
+*sna/atom*
+
+Compute *snav/atom* evaluates a per-atom array. The columns are arranged
+into *ntypes* blocks, listed in order of atom type *I*\ .  Each block
+contains six sub-blocks corresponding to the *xx*, *yy*, *zz*,
+*yz*, *xz*, and *xy* components of the virial tensor in Voigt
+notation.  Each of these sub-blocks contains *K* columns for the *K*
+bispectrum components, the same as for compute *sna/atom*
+
+Compute *snap* evaluates a global array.  The columns are arranged into
+*ntypes* blocks, listed in order of atom type *I*\ . Each block contains
+one column for each bispectrum component, the same as for compute
+*sna/atom*\ . A final column contains the corresponding energy, force
+component on an atom, or virial stress component. The rows of the array
+appear in the following order:
+
+* 1 row: *sna/atom* quantities summed for all atoms of type *I*
+* 3\*\ *N* rows: *snad/atom* quantities, with derivatives w.r.t. x, y, and z coordinate of atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID.
+* 6 rows: *snav/atom* quantities summed for all atoms of type *I*
+
+For example, if *K* =30 and ntypes=1, the number of columns in the
+per-atom arrays generated by *sna/atom*, *snad/atom*, and
+*snav/atom* are 30, 90, and 180, respectively. With *quadratic* value=1,
+the numbers of columns are 930, 2790, and 5580, respectively.  The
+number of columns in the global array generated by *snap* are 31, and
+931, respectively, while the number of rows is 1+3\*\ *N*\ +6, where *N*
+is the total number of atoms.
+
+If the *quadratic* keyword value is set to 1, then additional columns
+are generated, corresponding to the products of all distinct pairs of
+bispectrum components. If the number of bispectrum components is *K*,
+then the number of distinct pairs is *K*\ (\ *K*\ +1)/2.  For compute
+*sna/atom* these columns are appended to existing *K* columns.  The
+ordering of quadratic terms is upper-triangular, (1,1),(1,2)...(1,\ *K*\
+),(2,1)...(\ *K*\ -1,\ *K*\ -1),(\ *K*\ -1,\ *K*\ ),(\ *K*,\ *K*\ ).
+For computes *snad/atom* and *snav/atom* each set of *K*\ (\ *K*\ +1)/2
+additional columns is inserted directly after each of sub-block of
+linear terms i.e. linear and quadratic terms are contiguous.  So the
+nesting order from inside to outside is bispectrum component, linear
+then quadratic, vector/tensor component, type.
+
+If the *chem* keyword is used, then the data is arranged into
+:math:`N_{elem}^3` sub-blocks, each sub-block corresponding to a
+particular chemical labeling :math:`\kappa\lambda\mu` with the last
+label changing fastest.  Each sub-block contains *K* bispectrum
+components. For the purposes of handling contributions to force, virial,
+and quadratic combinations, these :math:`N_{elem}^3` sub-blocks are
+treated as a single block of :math:`K N_{elem}^3` columns.
+
+These values can be accessed by any command that uses per-atom values
+from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
+page for an overview of LAMMPS output options. To see how this command
+can be used within a Python workflow to train SNAP potentials, see the
+examples in `FitSNAP <https://github.com/FitSNAP/FitSNAP>`_.
+
+Compute *sna/grid* evaluates a global array.
+The array contains one row for each of the
+:math:`nx \times ny \times nz` grid points, looping over the index for *ix* fastest,
+then *iy*, and *iz* slowest.  Each row of the array contains the *x*, *y*,
+and *z* coordinates of the grid point, followed by the bispectrum
+components. 
+
+Compute *sna/grid/local* evaluates a local array.
+The array contains one row for each of the
+local grid points, looping over the global index *ix* fastest,
+then *iy*, and *iz* slowest.  Each row of the array contains
+the global indexes *ix*, *iy*, and *iz* first, followed by the *x*, *y*,
+and *z* coordinates of the grid point, followed by the bispectrum
+components.
+
 Restrictions
 """"""""""""
 
@@ -464,9 +753,8 @@ The optional keyword defaults are *rmin0* = 0,
 
 .. _Thompson20141:
 
-**(Thompson)** Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint
-available at `arXiv:1409.3880 <http://arxiv.org/abs/1409.3880>`_
-
+**(Thompson)** Thompson, Swiler, Trott, Foiles, Tucker, J Comp Phys, 285, 316, (2015).
+   
 .. _Bartok20101:
 
 **(Bartok)** Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).
@@ -486,4 +774,8 @@ of Angular Momentum, World Scientific, Singapore (1987).
 
 .. _Cusentino2020:
 
-**(Cusentino)** Cusentino, Wood, and Thompson, J Phys Chem A, xxx, xxxxx, (2020)
+**(Cusentino)** Cusentino, Wood, Thompson, J Phys Chem A, 124, 5456, (2020)
+
+.. _Ellis2021:
+
+**(Ellis)** Ellis, Fiedler, Popoola, Modine, Stephens, Thompson, Cangi, Rajamanickam,  Phys Rev B, 104, 035120, (2021)
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 836dc4efa8..21f4549441 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -372,6 +372,7 @@ Caltech
 Camilloni
 Camiloni
 Campana
+Cangi
 Cao
 Capolungo
 Caro
@@ -2676,6 +2677,7 @@ polyhedra
 Polym
 polymorphism
 popen
+Popoola
 Popov
 popstore
 Poresag
@@ -2819,6 +2821,7 @@ radians
 Rafferty
 rahman
 Rahman
+Rajamanickam
 Ralf
 Raman
 ramped
diff --git a/src/ML-SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h
index 777b874505..c203ce8bb4 100644
--- a/src/ML-SNAP/compute_sna_grid.h
+++ b/src/ML-SNAP/compute_sna_grid.h
@@ -63,12 +63,6 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute sna/grid requires a pair style be defined
-
-Self-explanatory.
-
-E: Compute sna/grid cutoff is longer than pairwise cutoff
-
 Self-explanatory.
 
 W: More than one compute sna/grid
diff --git a/src/ML-SNAP/compute_sna_grid_local.h b/src/ML-SNAP/compute_sna_grid_local.h
index 853d629d87..5ce40069ee 100644
--- a/src/ML-SNAP/compute_sna_grid_local.h
+++ b/src/ML-SNAP/compute_sna_grid_local.h
@@ -63,14 +63,6 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute sna/grid/local requires a pair style be defined
-
-Self-explanatory.
-
-E: Compute sna/grid/local cutoff is longer than pairwise cutoff
-
-Self-explanatory.
-
 W: More than one compute sna/grid/local
 
 Self-explanatory.

From 21b3020a9734861ae6fd9782116b9c74b90840be Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 00:10:06 -0400
Subject: [PATCH 381/585] make the "makewheel.py" script independent from the
 activate_this.py script

The "activate_this.py" script only seems to be included in virtualenv,
but not venv. Now we implement its effect directly.
---
 python/makewheel.py | 22 +++++++++++++++++-----
 1 file changed, 17 insertions(+), 5 deletions(-)

diff --git a/python/makewheel.py b/python/makewheel.py
index a5b683aa63..f13ad110ce 100644
--- a/python/makewheel.py
+++ b/python/makewheel.py
@@ -1,14 +1,26 @@
 #!/usr/bin/env python
 
-import sys,os
+import sys,os,site
 
-# find python script to activate the virtual environment and source it
+base = os.path.abspath('buildwheel')
 if sys.platform == 'win32':
-  virtenv=os.path.join('buildwheel','Scripts','activate_this.py')
+  bin_dir=os.path.join(base,'Scripts')
 else:
-  virtenv=os.path.join('buildwheel','bin','activate_this.py')
+  bin_dir=os.path.join(base,'bin')
 
-exec(open(virtenv).read(), {'__file__': virtenv})
+# prepend bin to PATH, set venv path
+os.environ["PATH"] = os.pathsep.join([bin_dir] + os.environ.get("PATH", "").split(os.pathsep))
+os.environ["VIRTUAL_ENV"] = base
+
+# add the virtual environments libraries to the host python import mechanism
+prev_length = len(sys.path)
+for lib in "__LIB_FOLDERS__".split(os.pathsep):
+    path = os.path.realpath(os.path.join(bin_dir, lib))
+    site.addsitedir(path)
+sys.path[:] = sys.path[prev_length:] + sys.path[0:prev_length]
+
+sys.real_prefix = sys.prefix
+sys.prefix = base
 
 # update pip and install all requirements to build the wheel
 os.system('python -m pip install --upgrade pip')

From 18f9e5836bd3e2e4fd9c91b9cc035d35cbac5232 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 06:52:25 -0400
Subject: [PATCH 382/585] support installing the built wheel into virtual
 environment, if active

---
 python/install.py | 16 +++++++++++++---
 1 file changed, 13 insertions(+), 3 deletions(-)

diff --git a/python/install.py b/python/install.py
index e3a4dc9251..3c4be00779 100644
--- a/python/install.py
+++ b/python/install.py
@@ -84,6 +84,10 @@ if args.noinstall:
 
 # install the wheel with pip. first try to install in the default environment.
 # that will be a virtual environment, if active, or the system folder.
+# if in a virtual environment, we must not use the python executable
+# that is running this script (configured by cmake), but use "python"
+# from the regular system path. The user may have changed to the virtual
+# environment *after* running cmake.
 # recent versions of pip will automatically drop to use the user folder
 # in case the system folder is not writable.
 
@@ -93,10 +97,16 @@ if args.noinstall:
 # must be uninstalled manually. We must not ignore this and drop
 # back to install into a (forced) user folder.
 
-print("Installing wheel")
+if "VIRTUAL_ENV" in os.environ:
+  print("Installing wheel into virtual environment")
+  py_exe = 'python'
+else:
+  print("Installing wheel into system site-packages folder")
+  py_exe = sys.executable
+
 for wheel in glob.glob('lammps-*.whl'):
   try:
-    txt = subprocess.check_output([sys.executable, '-m', 'pip', 'install', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False)
+    txt = subprocess.check_output([py_exe, '-m', 'pip', 'install', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False)
     print(txt.decode('UTF-8'))
     continue
   except subprocess.CalledProcessError as err:
@@ -104,7 +114,7 @@ for wheel in glob.glob('lammps-*.whl'):
     if errmsg.find("distutils installed"):
       sys.exit(errmsg + "You need to uninstall the LAMMPS python module manually first.\n")
   try:
-    print('Installing wheel into standard site-packages folder failed. Trying user folder now')
+    print('Installing wheel into system site-packages folder failed. Trying user folder now')
     txt = subprocess.check_output([sys.executable, '-m', 'pip', 'install', '--user', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False)
     print(txt.decode('UTF-8'))
   except:

From deac9f05b18624455da6c6782072cea01c9cb546 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 08:05:28 -0400
Subject: [PATCH 383/585] move the created wheel to the build folder at the end

---
 cmake/CMakeLists.txt |  8 +++++---
 python/install.py    | 32 +++++++++++++++++++++++++++-----
 src/Makefile         |  2 +-
 3 files changed, 33 insertions(+), 9 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 6af33cd5b3..b0b8bfd363 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -786,14 +786,16 @@ if(BUILD_SHARED_LIBS)
     find_package(Python COMPONENTS Interpreter)
   endif()
   if(BUILD_IS_MULTI_CONFIG)
-    set(LIBLAMMPS_SHARED_BINARY ${CMAKE_BINARY_DIR}/$<CONFIG>/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX})
+    set(MY_BUILD_DIR ${CMAKE_BINARY_DIR}/$<CONFIG>)
   else()
-    set(LIBLAMMPS_SHARED_BINARY ${CMAKE_BINARY_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX})
+    set(MY_BUILD_DIR ${CMAKE_BINARY_DIR})
   endif()
+  set(LIBLAMMPS_SHARED_BINARY ${MY_BUILD_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX})
   if(Python_EXECUTABLE)
     add_custom_target(
       install-python ${CMAKE_COMMAND} -E remove_directory build
-      COMMAND ${Python_EXECUTABLE} ${LAMMPS_PYTHON_DIR}/install.py -p ${LAMMPS_PYTHON_DIR}/lammps -l ${LIBLAMMPS_SHARED_BINARY}
+      COMMAND ${Python_EXECUTABLE} ${LAMMPS_PYTHON_DIR}/install.py -p ${LAMMPS_PYTHON_DIR}/lammps
+              -l ${LIBLAMMPS_SHARED_BINARY} -w ${MY_BUILD_DIR}
       COMMENT "Installing LAMMPS Python module")
   else()
     add_custom_target(
diff --git a/python/install.py b/python/install.py
index 3c4be00779..591e8525dc 100644
--- a/python/install.py
+++ b/python/install.py
@@ -23,6 +23,8 @@ parser.add_argument("-l", "--lib", required=True,
                     help="path to the compiled LAMMPS shared library")
 parser.add_argument("-n", "--noinstall", action="store_true", default=False,
                     help="only build a binary wheel. Don't attempt to install it")
+parser.add_argument("-w", "--wheeldir", required=False,
+                    help="path to a directory where the created wheel will be stored")
 
 args = parser.parse_args()
 
@@ -30,7 +32,7 @@ args = parser.parse_args()
 
 if args.package:
   if not os.path.exists(args.package):
-    print( "ERROR: LAMMPS package %s does not exist" % args.package)
+    print("ERROR: LAMMPS package %s does not exist" % args.package)
     parser.print_help()
     sys.exit(1)
   else:
@@ -38,12 +40,20 @@ if args.package:
 
 if args.lib:
   if not os.path.exists(args.lib):
-    print( "ERROR: LAMMPS shared library %s does not exist" % args.lib)
+    print("ERROR: LAMMPS shared library %s does not exist" % args.lib)
     parser.print_help()
     sys.exit(1)
   else:
     args.lib = os.path.abspath(args.lib)
 
+if args.wheeldir:
+  if not os.path.exists(args.wheeldir):
+    print("ERROR: directory %s to store the wheel does not exist" % args.wheeldir)
+    parser.print_help()
+    sys.exit(1)
+  else:
+    args.wheeldir = os.path.abspath(args.wheeldir)
+
 # we need to switch to the folder of the python package
 olddir = os.path.abspath('.')
 os.chdir(os.path.dirname(args.package))
@@ -80,7 +90,11 @@ os.remove(os.path.join('lammps',os.path.basename(args.lib)))
 
 # stop here if we were asked not to install the wheel we created
 if args.noinstall:
-    exit(0)
+  if args.wheeldir:
+    for wheel in glob.glob('lammps-*.whl'):
+      shutil.copy(wheel, args.wheeldir)
+      os.remove(wheel)
+  exit(0)
 
 # install the wheel with pip. first try to install in the default environment.
 # that will be a virtual environment, if active, or the system folder.
@@ -108,6 +122,11 @@ for wheel in glob.glob('lammps-*.whl'):
   try:
     txt = subprocess.check_output([py_exe, '-m', 'pip', 'install', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False)
     print(txt.decode('UTF-8'))
+    if args.wheeldir:
+      shutil.copy(wheel, args.wheeldir)
+    else:
+      shutil.copy(wheel, olddir)
+    os.remove(wheel)
     continue
   except subprocess.CalledProcessError as err:
     errmsg = err.output.decode('UTF-8')
@@ -117,7 +136,10 @@ for wheel in glob.glob('lammps-*.whl'):
     print('Installing wheel into system site-packages folder failed. Trying user folder now')
     txt = subprocess.check_output([sys.executable, '-m', 'pip', 'install', '--user', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False)
     print(txt.decode('UTF-8'))
+    if args.wheeldir:
+      shutil.copy(wheel, args.wheeldir)
+    else:
+      shutil.copy(wheel, olddir)
+    os.remove(wheel)
   except:
     sys.exit('Failed to install wheel ' + wheel)
-  shutil.copy(wheel, olddir)
-  os.remove(wheel)
diff --git a/src/Makefile b/src/Makefile
index ab8e5c4fea..649a1ad002 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -461,7 +461,7 @@ mpi-stubs:
 sinclude ../lib/python/Makefile.lammps
 install-python:
 	@rm -rf ../python/build
-	@$(PYTHON) ../python/install.py -p ../python/lammps -l ../src/liblammps.so
+	@$(PYTHON) ../python/install.py -p ../python/lammps -l ../src/liblammps.so -w $(PWD)
 
 # Create a tarball of src dir and packages
 

From e201d6e77e9ce45250a1caf5e4a44301cb3ab2a0 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 Jun 2022 20:31:06 -0600
Subject: [PATCH 384/585] Delete files

---
 examples/snap/README.grid          |  19 --
 examples/snap/econs.py             |  16 -
 examples/snap/fnum.py              |  14 -
 examples/snap/grid.local.py        | 121 --------
 examples/snap/grid.py              | 104 -------
 examples/snap/in.fnum              |  61 ----
 examples/snap/in.grid              |  83 ------
 examples/snap/in.grid.local        |  77 -----
 examples/snap/in.grid.pair         |  90 ------
 examples/snap/in.grid.python       |  65 -----
 examples/snap/in.grid.python.local |  69 -----
 examples/snap/in.grid.test         | 105 -------
 examples/snap/lammps_utils.py      |  26 --
 src/ML-SNAP/pair_sna_grid.cpp      | 449 -----------------------------
 src/ML-SNAP/pair_sna_grid.h        |  79 -----
 src/pair_grid.cpp                  | 328 ---------------------
 src/pair_grid.h                    |  87 ------
 17 files changed, 1793 deletions(-)
 delete mode 100644 examples/snap/README.grid
 delete mode 100644 examples/snap/econs.py
 delete mode 100644 examples/snap/fnum.py
 delete mode 100755 examples/snap/grid.local.py
 delete mode 100755 examples/snap/grid.py
 delete mode 100644 examples/snap/in.fnum
 delete mode 100644 examples/snap/in.grid
 delete mode 100644 examples/snap/in.grid.local
 delete mode 100644 examples/snap/in.grid.pair
 delete mode 100644 examples/snap/in.grid.python
 delete mode 100644 examples/snap/in.grid.python.local
 delete mode 100644 examples/snap/in.grid.test
 delete mode 100644 examples/snap/lammps_utils.py
 delete mode 100644 src/ML-SNAP/pair_sna_grid.cpp
 delete mode 100644 src/ML-SNAP/pair_sna_grid.h
 delete mode 100644 src/pair_grid.cpp
 delete mode 100644 src/pair_grid.h

diff --git a/examples/snap/README.grid b/examples/snap/README.grid
deleted file mode 100644
index a552ce38ab..0000000000
--- a/examples/snap/README.grid
+++ /dev/null
@@ -1,19 +0,0 @@
-This branch contains the following examples:
-
-in.grid        # simple example of grid
-in.grid.local  # simple example of grid/local
-in.grid.python # used by grid.py
-in.grid.test   # stress test of grid and grid/local
-in.grid.tri    #  grid with triclinic cell
-
-grid.py # access data from Python library interface
-
-For the LAMMPS public repo, the only examples that will be provided are:
-
- in.grid.snap # simple test of grid and grid/local
- in.grid.tri  # same for a triclinic box
- log.15Jun22.grid.snap.g++.1
- log.15Jun22.grid.snap.g++.4
- log.15Jun22.grid.tri.g++.1
- log.15Jun22.grid.tri.g++.4
-
diff --git a/examples/snap/econs.py b/examples/snap/econs.py
deleted file mode 100644
index aece097622..0000000000
--- a/examples/snap/econs.py
+++ /dev/null
@@ -1,16 +0,0 @@
-import lammps
-
-infile = "in.grid.pair"
-faclist = [0.001,0.002, 0.005, 0.01, 0.02, 0.05, 0.1, 0.2, 0.5]
-
-print("# Timestep DeltaE DeltaE/Timestep^2")
-for fac in faclist:
-    cmdlist = ["-screen","none","-var","dtfac", "%g" % fac]
-    lmp = lammps.lammps(cmdargs = cmdlist)
-    lmp.file(infile)
-    dt = lmp.extract_global("dt", lammps.LAMMPS_DOUBLE)
-    de = lmp.extract_fix("avede", lammps.LMP_STYLE_GLOBAL, lammps.LMP_TYPE_SCALAR)
-    dedt2 = de/dt**2
-    print(f"{dt} {de} {dedt2}")
-    
-    
diff --git a/examples/snap/fnum.py b/examples/snap/fnum.py
deleted file mode 100644
index 1e50e49b09..0000000000
--- a/examples/snap/fnum.py
+++ /dev/null
@@ -1,14 +0,0 @@
-import lammps
-
-infile = "in.fnum"
-
-fdeltalist = [1.0e-2,1.0e-3,1.0e-4,1.0e-5,1.0e-6,1.0e-7,1.0e-8,1.0e-9,1.0e-10]
-
-print("Fdelta RMSE")
-for fdelta in fdeltalist:
-    cmdlist = ["-screen","none","-var","fdelta",f'{fdelta}']
-    lmp = lammps.lammps(cmdargs = cmdlist)
-    lmp.file(infile)
-    faverrsq = lmp.extract_compute("faverrsq", lammps.LMP_STYLE_GLOBAL, lammps.LMP_TYPE_SCALAR)
-    rmse = faverrsq**0.5
-    print(f"{fdelta} {rmse}")
diff --git a/examples/snap/grid.local.py b/examples/snap/grid.local.py
deleted file mode 100755
index 414558b79b..0000000000
--- a/examples/snap/grid.local.py
+++ /dev/null
@@ -1,121 +0,0 @@
-#!/Users/athomps/miniconda3/bin/python3.7
-#
-# An example of SNAP grid from LAMMPS Python interface
-#
-# https://lammps.sandia.gov/doc/Python_library.html
-
-
-from lammps import lammps, LMP_STYLE_LOCAL, LMP_SIZE_ROWS, LMP_SIZE_COLS, LMP_TYPE_ARRAY
-import lammps_utils
-
-from mpi4py import MPI
-comm = MPI.COMM_WORLD
-me = comm.Get_rank()
-nprocs = comm.Get_size()
-
-# define command line input variables
-
-ngridx = 2
-ngridy = 3
-ngridz = nprocs
-twojmax = 2
-
-lmp_cmdargs = ["-echo","screen"]
-lmp_cmdargs = lammps_utils.set_cmdlinevars(lmp_cmdargs,
-    {
-        "ngridx":ngridx,
-        "ngridy":ngridy,
-        "ngridz":ngridz,
-        "twojmax":twojmax
-        }
-    )
-
-# launch LAMMPS instance
-
-lmp = lammps(cmdargs=lmp_cmdargs)
-
-# run LAMMPS input script
-
-lmp.file("in.grid.python.local")
-
-# get quantities from LAMMPS 
-
-num_atoms = lmp.get_natoms() 
-
-# set things not accessible from LAMMPS
-
-# first 3 cols are x, y, z, coords
-
-ncols0 = 3 
-
-# analytical relation
-
-ncoeff = (twojmax+2)*(twojmax+3)*(twojmax+4)
-ncoeff = ncoeff // 24 # integer division
-ncols = ncols0+ncoeff
-
-# get B_0 at position (0,0,0) in 4 different ways
-
-# 1. from comute sna/atom
-
-bptr = lmp.extract_compute("b", 1, 2) # 1 = per-atom data, 2 = array
-print("b = ",bptr[0][0])
-
-# 2. from compute sna/grid
-
-bgridptr = lmp.extract_compute("bgrid", 0, 2) # 0 = style global, 2 = type array
-print("bgrid = ",bgridptr[0][3])
-
-# 3. from Numpy array pointing to sna/atom array
- 
-bptr_np = lammps_utils.extract_compute_np(lmp,"b",1,2,(num_atoms,ncoeff))
-print("b_np = ",bptr_np[0][0])
-
-# 4. from Numpy array pointing to sna/grid array
-
-bgridptr_np = lammps_utils.extract_compute_np(lmp,"bgrid",0,2,(ngridz,ngridy,ngridx,ncols))
-print("bgrid_np = ",bgridptr_np[0][0][0][ncols0+0])
-
-# 5. from sna/grid/local array
-
-bgridlocalnrows = lmp.extract_compute("bgridlocal", LMP_STYLE_LOCAL, LMP_SIZE_ROWS)
-print("bgridlocal nrows = ",bgridlocalnrows)
-bgridlocalncols = lmp.extract_compute("bgridlocal", LMP_STYLE_LOCAL, LMP_SIZE_COLS)
-print("bgridlocal ncols = ",bgridlocalncols)
-
-if bgridlocalnrows > 0:
-    bgridlocalptr = lmp.extract_compute("bgridlocal", LMP_STYLE_LOCAL, LMP_TYPE_ARRAY)
-    print("bgridlocal = ",bgridlocalptr)
-    print("bgridlocal[0][0] = ",bgridlocalptr[5][10])
-
-# print out the LAMMPS array to a file
-
-outfile = open("bgrid.dat",'w')
-igrid = 0
-for iz in range(ngridz):
-    for iy in range(ngridy):
-        for ix in range(ngridx):
-            outfile.write("x, y, z = %g %g %g\n" % 
-                          (bgridptr[igrid][0],
-                           bgridptr[igrid][1],
-                           bgridptr[igrid][2]))
-            for icoeff in range(ncoeff):
-                outfile.write("%g " % bgridptr[igrid][ncols0+icoeff])
-            outfile.write("\n")
-            igrid += 1
-outfile.close()
-
-# print out the Numpy array to a file
-
-outfile = open("bgrid_np.dat",'w')
-for iz in range(ngridz):
-    for iy in range(ngridy):
-        for ix in range(ngridx):
-            outfile.write("x, y, z = %g %g %g\n" % 
-                          (bgridptr_np[iz][iy][ix][0],
-                           bgridptr_np[iz][iy][ix][1],
-                           bgridptr_np[iz][iy][ix][2]))
-            for icoeff in range(ncoeff):
-                outfile.write("%g " % bgridptr_np[iz][iy][ix][ncols0+icoeff])
-            outfile.write("\n")
-outfile.close()
diff --git a/examples/snap/grid.py b/examples/snap/grid.py
deleted file mode 100755
index 9fe88fd1b4..0000000000
--- a/examples/snap/grid.py
+++ /dev/null
@@ -1,104 +0,0 @@
-#!/Users/athomps/miniconda3/bin/python3.7
-#
-# An example of SNAP grid from LAMMPS Python interface
-#
-# https://lammps.sandia.gov/doc/Python_library.html
-
-
-from lammps import lammps
-import lammps_utils
-
-# define command line input variables
-
-ngridx = 2
-ngridy = 3
-ngridz = 4
-twojmax = 2
-
-lmp_cmdargs = ["-echo","screen"]
-lmp_cmdargs = lammps_utils.set_cmdlinevars(lmp_cmdargs,
-    {
-        "ngridx":ngridx,
-        "ngridy":ngridy,
-        "ngridz":ngridz,
-        "twojmax":twojmax
-        }
-    )
-
-# launch LAMMPS instance
-
-lmp = lammps(cmdargs=lmp_cmdargs)
-
-# run LAMMPS input script
-
-lmp.file("in.grid.python")
-
-# get quantities from LAMMPS 
-
-num_atoms = lmp.get_natoms() 
-
-# set things not accessible from LAMMPS
-
-# first 3 cols are x, y, z, coords
-
-ncols0 = 3 
-
-# analytical relation
-
-ncoeff = (twojmax+2)*(twojmax+3)*(twojmax+4)
-ncoeff = ncoeff // 24 # integer division
-ncols = ncols0+ncoeff
-
-# get B_0 at position (0,0,0) in 4 different ways
-
-# 1. from comute sna/atom
-
-bptr = lmp.extract_compute("b", 1, 2) # 1 = per-atom data, 2 = array
-print("b = ",bptr[0][0])
-
-# 2. from compute sna/grid
-
-bgridptr = lmp.extract_compute("bgrid", 0, 2) # 0 = style global, 2 = type array
-print("bgrid = ",bgridptr[0][3])
-
-# 3. from Numpy array pointing to sna/atom array
- 
-bptr_np = lammps_utils.extract_compute_np(lmp,"b",1,2,(num_atoms,ncoeff))
-print("b_np = ",bptr_np[0][0])
-
-# 4. from Numpy array pointing to sna/grid array
-
-bgridptr_np = lammps_utils.extract_compute_np(lmp,"bgrid",0,2,(ngridz,ngridy,ngridx,ncols))
-print("bgrid_np = ",bgridptr_np[0][0][0][ncols0+0])
-
-# print out the LAMMPS array to a file
-
-outfile = open("bgrid.dat",'w')
-igrid = 0
-for iz in range(ngridz):
-    for iy in range(ngridy):
-        for ix in range(ngridx):
-            outfile.write("x, y, z = %g %g %g\n" % 
-                          (bgridptr[igrid][0],
-                           bgridptr[igrid][1],
-                           bgridptr[igrid][2]))
-            for icoeff in range(ncoeff):
-                outfile.write("%g " % bgridptr[igrid][ncols0+icoeff])
-            outfile.write("\n")
-            igrid += 1
-outfile.close()
-
-# print out the Numpy array to a file
-
-outfile = open("bgrid_np.dat",'w')
-for iz in range(ngridz):
-    for iy in range(ngridy):
-        for ix in range(ngridx):
-            outfile.write("x, y, z = %g %g %g\n" % 
-                          (bgridptr_np[iz][iy][ix][0],
-                           bgridptr_np[iz][iy][ix][1],
-                           bgridptr_np[iz][iy][ix][2]))
-            for icoeff in range(ncoeff):
-                outfile.write("%g " % bgridptr_np[iz][iy][ix][ncols0+icoeff])
-            outfile.write("\n")
-outfile.close()
diff --git a/examples/snap/in.fnum b/examples/snap/in.fnum
deleted file mode 100644
index 1298e9aed9..0000000000
--- a/examples/snap/in.fnum
+++ /dev/null
@@ -1,61 +0,0 @@
-# Demonstrate pair style base on sna/grid
-# Check numerical forces
-
-variable nrep index 3
-variable a index 3.0
-variable ngrid index 2
-variable del index 0.1
-variable fdelta index 0.0001
-
-units		metal
-
-atom_modify map yes
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-
-boundary	p p p
-
-lattice		custom $a &
-		a1 1 0 0 &
-		a2 0 1 0  &
-		a3 0 0 1 &
-		basis 0 0 0 &
-		basis 0.5 0.5 0.5 &
-#		origin 0.25 0.25 0.25
-#		origin 0.25e-3 0.25e-3 0.25e-3
-
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
-mass 1 180.88
-displace_atoms  all random ${del} ${del} ${del} 12345 
-
-# define grid compute and atom compute
-
-group 		snapgroup type 1
-variable 	twojmax equal 2
-variable 	rcutfac equal 4.67637
-variable 	rfac0 equal 0.99363
-variable 	rmin0 equal 0
-variable 	wj equal 1
-variable 	radelem equal 0.5
-variable 	bzero equal 0
-variable 	quad equal 0
-variable 	switch equal 1
-
-pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
-pair_coeff * * Al
-
-fix fnum all numdiff 1 ${fdelta}
-variable ferrsq atom (fx-f_fnum[1])^2+(fy-f_fnum[2])^2+(fz-f_fnum[3])^2
-compute faverrsq all reduce ave v_ferrsq
-thermo_style custom c_faverrsq
-
-run 0
diff --git a/examples/snap/in.grid b/examples/snap/in.grid
deleted file mode 100644
index 44c42673e0..0000000000
--- a/examples/snap/in.grid
+++ /dev/null
@@ -1,83 +0,0 @@
-# Demonstrate bispectrum computes
-
-# CORRECTNESS: thermo output for c_mygrid[*][1] and c_mygrid[*][8] should
-# match the values in dump_b: 108.173 3.21778 0.712238 7.06634 1.04273 
-  
-# Initialize simulation
-
-variable nsteps index 0
-variable nrep index 1
-variable a index 3.316
-variable ngrid index 2
-
-units		metal
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-
-boundary	p p p
-
-lattice		custom $a &
-		a1 1 0 0 &
-		a2 0 1 0  &
-		a3 0 0 1 &
-		basis 0 0 0 &
-		basis 0.5 0.5 0.5 &
-#		origin 0.25 0.25 0.25
-
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
-
-mass 1 180.88
-
-# choose potential
-
-include Ta06A.snap
-
-# define grid compute and atom compute
-
-group 		snapgroup type 1
-variable 	twojmax equal 2
-variable 	rcutfac equal 4.67637
-variable 	rfac0 equal 0.99363
-variable 	rmin0 equal 0
-variable 	wj equal 1
-variable 	radelem equal 0.5
-variable 	bzero equal 0
-variable 	quad equal 0
-variable 	switch equal 1
-
-compute b all sna/atom &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
-
-compute mygrid all sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
-
-# define output
-
-# mygrid is ngrid by (3+nbis) = 8x8
-thermo_style	custom step temp ke pe vol &
-	c_mygrid[1][1] c_mygrid[2][1] c_mygrid[3][1] c_mygrid[4][1] c_mygrid[5][1] c_mygrid[6][1] c_mygrid[7][1] c_mygrid[8][1] &
-	c_mygrid[1][2] c_mygrid[2][2] c_mygrid[3][2] c_mygrid[4][2] c_mygrid[5][2] c_mygrid[6][2] c_mygrid[7][2] c_mygrid[8][2] &
-	c_mygrid[1][3] c_mygrid[2][3] c_mygrid[3][3] c_mygrid[4][3] c_mygrid[5][3] c_mygrid[6][3] c_mygrid[7][3] c_mygrid[8][3] &
-	c_mygrid[1][4] c_mygrid[2][4] c_mygrid[3][4] c_mygrid[4][4] c_mygrid[5][4] c_mygrid[6][4] c_mygrid[7][4] c_mygrid[8][4] &
-	c_mygrid[1][5] c_mygrid[2][5] c_mygrid[3][5] c_mygrid[4][5] c_mygrid[5][5] c_mygrid[6][5] c_mygrid[7][5] c_mygrid[8][5] &
-	c_mygrid[1][6] c_mygrid[2][6] c_mygrid[3][6] c_mygrid[4][6] c_mygrid[5][6] c_mygrid[6][6] c_mygrid[7][6] c_mygrid[8][6] &
-	c_mygrid[1][7] c_mygrid[2][7] c_mygrid[3][7] c_mygrid[4][7] c_mygrid[5][7] c_mygrid[6][7] c_mygrid[7][7] c_mygrid[8][7] &
-	c_mygrid[1][8] c_mygrid[2][8] c_mygrid[3][8] c_mygrid[4][8] c_mygrid[5][8] c_mygrid[6][8] c_mygrid[7][8] c_mygrid[8][8]
-thermo_modify norm yes
-
-dump mydump_b all custom 1000 dump_b id c_b[*]
-
-# run
-
-run 0
-
diff --git a/examples/snap/in.grid.local b/examples/snap/in.grid.local
deleted file mode 100644
index 121f0ba981..0000000000
--- a/examples/snap/in.grid.local
+++ /dev/null
@@ -1,77 +0,0 @@
-# Demonstrate bispectrum computes with local grid
-
-# Initialize simulation
-
-variable nsteps index 0
-variable nrep index 1
-variable a index 3.316
-variable ngrid index 2
-
-units		metal
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-
-boundary	p p p
-
-lattice		custom $a &
-		a1 1 0 0 &
-		a2 0 1 0  &
-		a3 0 0 1 &
-		basis 0 0 0 &
-		basis 0.5 0.5 0.5 &
-#		origin 0.25 0.25 0.25
-
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
-
-mass 1 180.88
-
-# choose potential
-
-include Ta06A.snap
-
-# define grid compute and atom compute
-
-group 		snapgroup type 1
-variable 	twojmax equal 2
-variable 	rcutfac equal 4.67637
-variable 	rfac0 equal 0.99363
-variable 	rmin0 equal 0
-variable 	wj equal 1
-variable 	radelem equal 0.5
-variable 	bzero equal 0
-variable 	quad equal 0
-variable 	switch equal 1
-
-compute b all sna/atom &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
-
-compute mygridlocal all sna/grid/local grid ${ngrid} ${ngrid} ${ngrid} &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
-
-# define output
-
-# mygrid is ngrid by (3+nbis) = 8x8
-thermo_style	custom step temp ke pe vol
-thermo_modify norm yes
-
-dump mydump_b all custom 1000 dump_b id c_b[*]
-dump mydump_bgridlocal all local 1000 dump_bgridlocal index c_mygridlocal[*]
-
-# run
-
-run 0
-
-run 0
-
-run 0
-
diff --git a/examples/snap/in.grid.pair b/examples/snap/in.grid.pair
deleted file mode 100644
index 128da2ad7a..0000000000
--- a/examples/snap/in.grid.pair
+++ /dev/null
@@ -1,90 +0,0 @@
-# Demonstrate pair style base on sna/grid
-# Test energy conservation
-# Choose dtfac in the range [0.01,Infinity]
-# Large dtfac means small timestep, while
-# keeping trajectory output interval fixed
-# Variable etotdelta measures change in (PE+KE)/natoms
-
-# Initialize simulation
-
-variable dtfac index 1
-variable dt equal 0.5e-3/${dtfac}
-variable nthermo equal 1000*${dtfac}
-variable nsteps equal 1000*${dtfac}
-variable nrep index 3
-variable a index 3.0
-variable ngrid index 2
-variable t index 300
-variable del index 0.1
-
-units		metal
-
-atom_modify map yes
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-
-boundary	p p p
-
-lattice		custom $a &
-		a1 1 0 0 &
-		a2 0 1 0  &
-		a3 0 0 1 &
-		basis 0 0 0 &
-		basis 0.5 0.5 0.5 &
-#		origin 0.25 0.25 0.25
-#		origin 0.25e-3 0.25e-3 0.25e-3
-
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
-mass 1 180.88
-displace_atoms  all random ${del} ${del} ${del} 12345 
-velocity all create $t 4928459 loop geom
-
-write_dump all custom test.dump id type x y z
-
-# define grid compute and atom compute
-
-group 		snapgroup type 1
-variable 	twojmax equal 2
-variable 	rcutfac equal 4.67637
-variable 	rfac0 equal 0.99363
-variable 	rmin0 equal 0
-variable 	wj equal 1
-variable 	radelem equal 0.5
-variable 	bzero equal 0
-variable 	quad equal 0
-variable 	switch equal 1
-
-pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
-pair_coeff * * Al
-
-thermo ${nthermo}
-thermo_modify norm yes
-
-run 0
-variable etot0 equal etotal
-variable etotdelta equal abs(etotal-${etot0})/atoms
-fix avede all ave/time 1 ${nthermo} ${nthermo} v_etotdelta
-
-thermo_style    custom step temp epair ke etotal press v_etotdelta f_avede 
-thermo ${nthermo}
-thermo_modify norm yes
-
-# Set up NVE run
-
-timestep ${dt}
-neighbor 1.0 bin
-neigh_modify once no every 1 delay 0 check yes
-
-# Run MD
-
-fix mynve all nve
-run ${nsteps}
diff --git a/examples/snap/in.grid.python b/examples/snap/in.grid.python
deleted file mode 100644
index e04415d558..0000000000
--- a/examples/snap/in.grid.python
+++ /dev/null
@@ -1,65 +0,0 @@
-# Demonstrate bispectrum per-atom and grid computes
-
-# Invoked from grid.py
-# pass in values for ngridx, ngridy, ngridz, twojmax
-
-# Initialize simulation
-
-variable nsteps equal 0
-variable nrep equal 1
-variable a equal 3.316
-
-units		metal
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-
-boundary	p p p
-
-lattice		custom ${a} a1 1 0 0 a2 0 1 0 a3 0 0 1 basis 0 0 0 basis 0.5 0.5 0.5
-
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
-
-mass 1 180.88
-
-# define grid compute and atom compute
-
-group 		snapgroup type 1
-variable 	rcutfac equal 4.67637
-variable 	rfac0 equal 0.99363
-variable 	rmin0 equal 0
-variable 	wj equal 1
-variable 	radelem equal 0.5
-variable 	bzero equal 0
-variable 	quad equal 0
-variable 	switch equal 1
-
-compute b all sna/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quad} switchflag ${switch}
-
-compute bgrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero}	quadraticflag ${quad} switchflag ${switch}
-
-compute bgridlocal all sna/grid/local grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero}	quadraticflag ${quad} switchflag ${switch}
-
-# create dummy potential for neighbor list
-
-variable rcutneigh equal 2.0*${rcutfac}*${radelem}
-pair_style zero ${rcutneigh}
-pair_coeff * *
-
-# define output
-
-thermo_style	custom step temp ke pe vol c_bgrid[1][1]
-thermo_modify norm yes
-
-dump mydump_b all custom 1000 dump_b id c_b[*]
-
-dump mydump_bgridlocal all local 1000 dump_bgridlocal index c_bgridlocal[1]
-
-# run
-
-run 0
diff --git a/examples/snap/in.grid.python.local b/examples/snap/in.grid.python.local
deleted file mode 100644
index af95696a2b..0000000000
--- a/examples/snap/in.grid.python.local
+++ /dev/null
@@ -1,69 +0,0 @@
-# Demonstrate bispectrum per-atom and grid computes
-
-# Invoked from grid.py
-# pass in values for ngridx, ngridy, ngridz, twojmax
-
-# Initialize simulation
-
-variable nsteps equal 0
-variable nrep equal 1
-variable a equal 3.316
-
-units		metal
-
-# make processor grid equal to nz
-
-processors 1 1 ${ngridz}
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-
-boundary	p p p
-
-lattice		custom ${a} a1 1 0 0 a2 0 1 0 a3 0 0 1 basis 0 0 0 basis 0.5 0.5 0.5
-
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
-
-mass 1 180.88
-
-# define grid compute and atom compute
-
-group 		snapgroup type 1
-variable 	rcutfac equal 4.67637
-variable 	rfac0 equal 0.99363
-variable 	rmin0 equal 0
-variable 	wj equal 1
-variable 	radelem equal 0.5
-variable 	bzero equal 0
-variable 	quad equal 0
-variable 	switch equal 1
-
-compute b all sna/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quad} switchflag ${switch}
-
-compute bgrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero}	quadraticflag ${quad} switchflag ${switch}
-
-compute bgridlocal all sna/grid/local grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero}	quadraticflag ${quad} switchflag ${switch}
-
-# create dummy potential for neighbor list
-
-variable rcutneigh equal 2.0*${rcutfac}*${radelem}
-pair_style zero ${rcutneigh}
-pair_coeff * *
-
-# define output
-
-thermo_style	custom step temp ke pe vol c_bgrid[1][1]
-thermo_modify norm yes
-
-dump mydump_b all custom 1000 dump_b id c_b[*]
-
-dump mydump_bgridlocal all local 1000 dump_bgridlocal index c_bgridlocal[*]
-
-# run
-
-run 0
diff --git a/examples/snap/in.grid.test b/examples/snap/in.grid.test
deleted file mode 100644
index c684200d44..0000000000
--- a/examples/snap/in.grid.test
+++ /dev/null
@@ -1,105 +0,0 @@
-# Demonstrate bispectrum computes
-
-# CORRECTNESS: thermo output for c_mygrid[*][1] and c_mygrid[*][8] should
-# match the values in dump_b: 108.173 3.21778 0.712238 7.06634 1.04273 
-  
-# Initialize simulation
-
-variable nsteps index 0
-variable nrep index 3
-variable a index 3.316
-variable ngrid index 2
-
-units		metal
-
-atom_modify map yes
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-
-boundary	p p p
-
-lattice		custom $a &
-		a1 1 0 0 &
-		a2 0 1 0  &
-		a3 0 0 1 &
-		basis 0 0 0 &
-		basis 0.5 0.5 0.5 &
-#		origin 0.25 0.25 0.25
-#		origin 0.25e-3 0.25e-3 0.25e-3
-
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
-
-mass 1 180.88
-
-write_dump all custom test.dump id type x y z
-
-# choose potential
-
-include Ta06A.snap
-
-# define grid compute and atom compute
-
-group 		snapgroup type 1
-variable 	twojmax equal 2
-variable 	rcutfac equal 4.67637
-variable 	rfac0 equal 0.99363
-variable 	rmin0 equal 0
-variable 	wj equal 1
-variable 	radelem equal 0.5
-variable 	bzero equal 0
-variable 	quad equal 0
-variable 	switch equal 1
-
-compute b all sna/atom &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
-
-compute mygrid all sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
-
-compute mygridlocal all sna/grid/local grid ${ngrid} ${ngrid} ${ngrid} &
-	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
-	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
-	quadraticflag ${quad} switchflag ${switch}
-
-# define output
-
-# mygrid is ngrid by (3+nbis) = 8x8
-thermo_style	custom step temp ke pe vol &
-	c_mygrid[1][1] c_mygrid[2][1] c_mygrid[3][1] c_mygrid[4][1] c_mygrid[5][1] c_mygrid[6][1] c_mygrid[7][1] c_mygrid[8][1] &
-	c_mygrid[1][2] c_mygrid[2][2] c_mygrid[3][2] c_mygrid[4][2] c_mygrid[5][2] c_mygrid[6][2] c_mygrid[7][2] c_mygrid[8][2] &
-	c_mygrid[1][3] c_mygrid[2][3] c_mygrid[3][3] c_mygrid[4][3] c_mygrid[5][3] c_mygrid[6][3] c_mygrid[7][3] c_mygrid[8][3] &
-	c_mygrid[1][4] c_mygrid[2][4] c_mygrid[3][4] c_mygrid[4][4] c_mygrid[5][4] c_mygrid[6][4] c_mygrid[7][4] c_mygrid[8][4] &
-	c_mygrid[1][5] c_mygrid[2][5] c_mygrid[3][5] c_mygrid[4][5] c_mygrid[5][5] c_mygrid[6][5] c_mygrid[7][5] c_mygrid[8][5] &
-	c_mygrid[1][6] c_mygrid[2][6] c_mygrid[3][6] c_mygrid[4][6] c_mygrid[5][6] c_mygrid[6][6] c_mygrid[7][6] c_mygrid[8][6] &
-	c_mygrid[1][7] c_mygrid[2][7] c_mygrid[3][7] c_mygrid[4][7] c_mygrid[5][7] c_mygrid[6][7] c_mygrid[7][7] c_mygrid[8][7] &
-	c_mygrid[1][8] c_mygrid[2][8] c_mygrid[3][8] c_mygrid[4][8] c_mygrid[5][8] c_mygrid[6][8] c_mygrid[7][8] c_mygrid[8][8]
-thermo_modify norm yes
-
-#dump mydump_b all custom 1 dump_b id c_b[*]
-dump mydump_bgridlocal all local 1 dump_bgridlocal index c_mygridlocal[*]
-
-# run
-
-run 1
-
-# rcb 
-
-comm_style	tiled
-balance 0.99 rcb
-run 1
-
-# rcb again
-
-balance 0.99 rcb
-run 1
-
diff --git a/examples/snap/lammps_utils.py b/examples/snap/lammps_utils.py
deleted file mode 100644
index ea74459a74..0000000000
--- a/examples/snap/lammps_utils.py
+++ /dev/null
@@ -1,26 +0,0 @@
-import numpy as np
-import ctypes
-
-def set_cmdlinevars(cmdargs, argdict):
-    for key in argdict.keys():
-        cmdargs += ["-var",key,f"{argdict[key]}"]
-    return cmdargs
-
-def extract_commands(string):
-    return [x for x in string.splitlines() if x.strip() != '']
-
-def extract_compute_np(lmp,name,compute_type,result_type,array_shape):
-    """                                                                                                               
-    Convert a lammps compute to a numpy array.                                                                        
-    Assumes the compute returns a floating point numbers.                                                             
-    Note that the result is a view into the original memory.                                                          
-    If the result type is 0 (scalar) then conversion to numpy is skipped and a python float is returned.              
-    """
-    ptr = lmp.extract_compute(name, compute_type, result_type)  # 1,2: Style (1) is per-atom compute, returns array type (2).
-    if result_type == 0: return ptr # No casting needed, lammps.py already works                                      
-    if result_type == 2: ptr = ptr.contents
-    total_size = np.prod(array_shape)
-    buffer_ptr = ctypes.cast(ptr, ctypes.POINTER(ctypes.c_double * total_size))
-    array_np = np.frombuffer(buffer_ptr.contents, dtype=float)
-    array_np.shape = array_shape
-    return array_np
diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp
deleted file mode 100644
index ffb4dfa033..0000000000
--- a/src/ML-SNAP/pair_sna_grid.cpp
+++ /dev/null
@@ -1,449 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "pair_grid.h"
-#include "pair_sna_grid.h"
-#include "sna.h"
-#include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "force.h"
-#include "pair.h"
-#include "domain.h"
-#include "comm.h"
-#include "memory.h"
-#include "error.h"
-#include "tokenizer.h"
-
-#include <cmath>
-#include <cstring>
-
-using namespace LAMMPS_NS;
-
-PairSNAGrid::PairSNAGrid(LAMMPS *lmp) :
-  PairGrid(lmp),
-  radelem(nullptr), wjelem(nullptr)
-{
-  snaptr = nullptr;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairSNAGrid::~PairSNAGrid()
-{
-  memory->destroy(radelem);
-  memory->destroy(wjelem);
-  memory->destroy(cutsq);
-  delete snaptr;
-
-  if (chemflag) memory->destroy(map);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairSNAGrid::init_style()
-{
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style sna/grid requires newton pair on");
-
-  snaptr = new SNA(lmp, rfac0, twojmax,
-                   rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag,
-		   nelements, switchinnerflag);  
-  ncoeff = snaptr->ncoeff;
-  ndesc = ndesc_base + ncoeff;
-  snaptr->init();
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairSNAGrid::init_list(int /*id*/, NeighList *ptr)
-{
-  list = ptr;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairSNAGrid::compute(int eflag, int vflag)
-{
-  double fij[3];
-  
-  ev_init(eflag,vflag);
-
-  // compute sna for each gridpoint
-
-  double** const x = atom->x;
-  double **f = atom->f;
-  const int* const mask = atom->mask;
-  int * const type = atom->type;
-  const int ntotal = atom->nlocal + atom->nghost;
-
-  // insure rij, inside, and typej are of size ntotal
-  
-  snaptr->grow_rij(ntotal);
-
-  // first generate fingerprint,
-  // which allows calculation of beta
-  
-  for (int iz = nzlo; iz <= nzhi; iz++)
-    for (int iy = nylo; iy <= nyhi; iy++)
-      for (int ix = nxlo; ix <= nxhi; ix++) {
-	double xgrid[3];
-	grid2x(ix, iy, iz, xgrid);
-	const double xtmp = xgrid[0];
-	const double ytmp = xgrid[1];
-	const double ztmp = xgrid[2];
-
-	// currently, all grid points are type 1
-	
-	const int itype = 1;
-	int ielem = 0;
-	if (chemflag)
-	  ielem = map[itype];
-	const double radi = radelem[itype];
-
-	// rij[][3] = displacements between atom I and those neighbors
-	// inside = indices of neighbors of I within cutoff
-	// typej = types of neighbors of I within cutoff
-
-	int ninside = 0;
-	for (int j = 0; j < ntotal; j++) {
-
-	  const double delx = xtmp - x[j][0];
-	  const double dely = ytmp - x[j][1];
-	  const double delz = ztmp - x[j][2];
-	  const double rsq = delx*delx + dely*dely + delz*delz;
-	  int jtype = type[j];
-	  int jelem = 0;
-	  if (chemflag)
-	    jelem = map[jtype];
-	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
-	    snaptr->rij[ninside][0] = delx;
-	    snaptr->rij[ninside][1] = dely;
-	    snaptr->rij[ninside][2] = delz;
-	    snaptr->inside[ninside] = j;
-	    snaptr->wj[ninside] = wjelem[jtype];
-	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
-	    snaptr->element[ninside] = jelem; // element index for multi-element snap
-	    ninside++;
-	  }
-	}
-
-	snaptr->compute_ui(ninside, ielem);
-	snaptr->compute_zi();
-	snaptr->compute_bi(ielem);
-
-	// linear contributions
-
-	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-	  gridlocal[ndesc_base+icoeff][iz][iy][ix] = 
-	    snaptr->blist[icoeff];
-
-	// quadratic contributions
-	// untested
-
-	if (quadraticflag) {
-	  int ncount = ncoeff;
-	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-	    double bveci = snaptr->blist[icoeff];
-	    gridlocal[ndesc_base+ncount++][iz][iy][ix] = 
-	      0.5*bveci*bveci;
-	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-	      gridlocal[ndesc_base+ncount++][iz][iy][ix] = 
-		bveci*snaptr->blist[jcoeff];
-	  }
-	}
-      }
-
-  // this is a proxy for a call to the energy model
-  // beta is dE/dB^i, the derivative of the total
-  // energy w.r.t. to descriptors of grid point i
-  
-  compute_beta();
-  
-  // second compute forces using beta
-  
-  int igrid = 0;
-  for (int iz = nzlo; iz <= nzhi; iz++)
-    for (int iy = nylo; iy <= nyhi; iy++)
-      for (int ix = nxlo; ix <= nxhi; ix++) {
-	double xgrid[3];
-	grid2x(ix, iy, iz, xgrid);
-	const double xtmp = xgrid[0];
-	const double ytmp = xgrid[1];
-	const double ztmp = xgrid[2];
-
-	// currently, all grid points are type 1
-	
-	const int itype = 1;
-	int ielem = 0;
-	if (chemflag)
-	  ielem = map[itype];
-	const double radi = radelem[itype];
-
-	// rij[][3] = displacements between atom I and those neighbors
-	// inside = indices of neighbors of I within cutoff
-	// typej = types of neighbors of I within cutoff
-
-	int ninside = 0;
-	for (int j = 0; j < ntotal; j++) {
-
-	  const double delx = xtmp - x[j][0];
-	  const double dely = ytmp - x[j][1];
-	  const double delz = ztmp - x[j][2];
-	  const double rsq = delx*delx + dely*dely + delz*delz;
-	  int jtype = type[j];
-	  int jelem = 0;
-	  jelem = map[jtype];
-
-	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
-	    snaptr->rij[ninside][0] = delx;
-	    snaptr->rij[ninside][1] = dely;
-	    snaptr->rij[ninside][2] = delz;
-	    snaptr->inside[ninside] = j;
-	    snaptr->wj[ninside] = wjelem[jtype];
-	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
-	    if (switchinnerflag) {
-	      snaptr->sinnerij[ninside] = 0.5*(sinnerelem[ielem]+sinnerelem[jelem]);
-	      snaptr->dinnerij[ninside] = 0.5*(dinnerelem[ielem]+dinnerelem[jelem]);
-	    }
-	    if (chemflag) snaptr->element[ninside] = jelem;
-	    ninside++;
-	  }
-	}
-
-	// compute Ui, Yi for atom I
-	
-	if (chemflag)
-	  snaptr->compute_ui(ninside, ielem);
-	else
-	  snaptr->compute_ui(ninside, 0);
-
-	// for neighbors of I within cutoff:
-	// compute Fij = dEi/dRj = -dEi/dRi
-	// add to Fi, subtract from Fj
-	// scaling is that for type I
-
-	snaptr->compute_yi(beta[igrid]);
-
-	for (int jj = 0; jj < ninside; jj++) {
-	  int j = snaptr->inside[jj];
-	  snaptr->compute_duidrj(jj);
-
-	  snaptr->compute_deidrj(fij);
-
-	  f[j][0] += fij[0];
-	  f[j][1] += fij[1];
-	  f[j][2] += fij[2];
-
-	  // tally per-atom virial contribution
-
-	  if (vflag)
-	    ev_tally_xyz(-1,j,atom->nlocal,force->newton_pair,0.0,0.0,
-			 fij[0],fij[1],fij[2],
-			 -snaptr->rij[jj][0],-snaptr->rij[jj][1],
-			 -snaptr->rij[jj][2]);
-	}
-
-	// tally energy contribution
-
-	if (eflag) {
-
-	  // get descriptors again
-
-	  snaptr->compute_zi();
-	  snaptr->compute_bi(ielem);
-	  
-	  // evdwl = energy of atom I, sum over coeffs_k * Bi_k
-
-	  double evdwl = 0.0;
-
-	  // E = beta.B 
-
-	  for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-	    evdwl += beta[igrid][icoeff]*snaptr->blist[icoeff];
-	  
-	  ev_tally_full(-1,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
-
-	}
-	igrid++;
-      }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-  
-}
-
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairSNAGrid::settings(int narg, char ** arg)
-{
-
-  // call base class first
-
-  PairGrid::settings(narg, arg);
-    
-  // skip over arguments used by base class
-  // so that argument positions are identical to
-  // regular per-atom compute
-  
-  arg += nargbase;
-  narg -= nargbase;
-
-  int ntypes = atom->ntypes;
-  int nargmin = 3+2*ntypes;
-
-  if (narg < nargmin) error->all(FLERR,"Illegal pair sna/grid command");
-
-  // default values
-
-  rmin0 = 0.0;
-  switchflag = 1;
-  bzeroflag = 1;
-  quadraticflag = 0;
-  chemflag = 0;
-  bnormflag = 0;
-  wselfallflag = 0;
-  switchinnerflag = 0;
-  nelements = 1;
-  
-  // process required arguments
-
-  memory->create(radelem,ntypes+1,"pair:sna/grid:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem,ntypes+1,"pair:sna/grid:wjelem");
-
-  rcutfac = atof(arg[0]);
-  rfac0 = atof(arg[1]);
-  twojmax = atoi(arg[2]);
-
-  for(int i = 0; i < ntypes; i++)
-    radelem[i+1] = atof(arg[3+i]);
-  for(int i = 0; i < ntypes; i++)
-    wjelem[i+1] = atof(arg[3+ntypes+i]);
-
-  // construct cutsq
-
-  double cut;
-  cutmax = 0.0;
-  memory->create(cutsq,ntypes+1,ntypes+1,"pair:sna/grid:cutsq");
-  for(int i = 1; i <= ntypes; i++) {
-    cut = 2.0*radelem[i]*rcutfac;
-    if (cut > cutmax) cutmax = cut;
-    cutsq[i][i] = cut*cut;
-    for(int j = i+1; j <= ntypes; j++) {
-      cut = (radelem[i]+radelem[j])*rcutfac;
-      cutsq[i][j] = cutsq[j][i] = cut*cut;
-    }
-  }
-
-  // set local input checks
-
-  int sinnerflag = 0;
-  int dinnerflag = 0;
-
-  // process optional args
-
-  int iarg = nargmin;
-
-  while (iarg < narg) {
-    if (strcmp(arg[iarg],"rmin0") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal pair sna/grid command");
-      rmin0 = atof(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"switchflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal pair sna/grid command");
-      switchflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal pair sna/grid command");
-      bzeroflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal pair sna/grid command");
-      quadraticflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"chem") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal pair sna/grid command");
-      chemflag = 1;
-      memory->create(map,ntypes+1,"pair:sna/grid:map");
-      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      for (int i = 0; i < ntypes; i++) {
-        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
-        if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR,"Illegal pair sna/grid command");
-        map[i+1] = jelem;
-      }
-      iarg += 2+ntypes;
-    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal pair sna/grid command");
-      bnormflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal pair sna/grid command");
-      wselfallflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
-      if (iarg+2 > narg)
-	error->all(FLERR,"Illegal pair sna/grid command");
-      switchinnerflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"sinner") == 0) {
-      iarg++;
-      if (iarg+ntypes > narg)
-	error->all(FLERR,"Illegal pair sna/grid command");
-      memory->create(sinnerelem,ntypes+1,"snap:sinnerelem");
-      for (int i = 0; i < ntypes; i++)
-        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
-      sinnerflag = 1;
-      iarg += ntypes;
-    } else if (strcmp(arg[iarg],"dinner") == 0) {
-      iarg++;
-      if (iarg+ntypes > narg)
-	error->all(FLERR,"Illegal pair sna/grid command");
-      memory->create(dinnerelem,ntypes+1,"snap:dinnerelem");
-      for (int i = 0; i < ntypes; i++)
-        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
-      dinnerflag = 1;
-      iarg += ntypes;
-    } else error->all(FLERR,"Illegal pair sna/grid command");
-
-  }
-
-}
-  
-/* ----------------------------------------------------------------------
-   memory usage
-------------------------------------------------------------------------- */
-
-double PairSNAGrid::memory_usage()
-{
-  double nbytes = snaptr->memory_usage();    // SNA object
-  int n = atom->ntypes+1;
-  nbytes += (double)n*sizeof(int);            // map
-
-  return nbytes;
-}
-
diff --git a/src/ML-SNAP/pair_sna_grid.h b/src/ML-SNAP/pair_sna_grid.h
deleted file mode 100644
index 653bb9d1c1..0000000000
--- a/src/ML-SNAP/pair_sna_grid.h
+++ /dev/null
@@ -1,79 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-// clang-format off
-PairStyle(sna/grid, PairSNAGrid);
-// clang-format on
-#else
-
-#ifndef LMP_PAIR_SNA_GRID_H
-#define LMP_PAIR_SNA_GRID_H
-
-#include "pair_grid.h"
-
-namespace LAMMPS_NS {
-
-class PairSNAGrid : public PairGrid {
- public:
-  PairSNAGrid(class LAMMPS *);
-  ~PairSNAGrid();
-
-  void init_style();
-  void init_list(int, class NeighList *);
-  void settings(int, char **);
-  void compute(int, int);
-  double memory_usage();
-
- private:
-  int ncoeff;
-  class NeighList *list;
-  double rcutfac;
-  double *radelem;
-  double *wjelem;
-  class SNA *snaptr;
-  int quadraticflag;
-  int twojmax, switchflag, bzeroflag, bnormflag;
-  int chemflag, wselfallflag;
-  int switchinnerflag;
-  double *sinnerelem;
-  double *dinnerelem;
-  double rfac0, rmin0;
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Compute sna/grid/local requires a pair style be defined
-
-Self-explanatory.
-
-E: Compute sna/grid/local cutoff is longer than pairwise cutoff
-
-Self-explanatory.
-
-W: More than one compute sna/grid/local
-
-Self-explanatory.
-
-*/
diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp
deleted file mode 100644
index 1f17553055..0000000000
--- a/src/pair_grid.cpp
+++ /dev/null
@@ -1,328 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "pair_grid.h"
-#include <mpi.h>
-#include <cstring>
-#include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "domain.h"
-#include "force.h"
-#include "memory.h"
-#include "error.h"
-#include "comm.h"
-
-#define BETA_CONST 1.0e-2
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-PairGrid::PairGrid(LAMMPS *lmp) :
-  Pair(lmp), gridlocal(nullptr), alocal(nullptr), beta(nullptr)
-{
-  single_enable = 0;
-  restartinfo = 0;
-  one_coeff = 1;
-  manybody_flag = 1;
-  centroidstressflag = CENTROID_NOTAVAIL;
-
-  ndesc = 0;
-  ngridlocal = 0;
-
-  ndesc_base = 6;
-  gridlocal_allocated = 0;
-  beta_max = 0;
-  beta = nullptr;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairGrid::~PairGrid()
-{
-  if (copymode) return;
-  deallocate_grid();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairGrid::setup()
-{
-  deallocate_grid();
-  set_grid_global();
-  set_grid_local();
-  allocate_grid();
-  assign_coords();
-}
-
-/* ----------------------------------------------------------------------
-   convert global array indexes to box coords
-------------------------------------------------------------------------- */
-
-void PairGrid::grid2x(int ix, int iy, int iz, double *x)
-{
-  x[0] = ix*delx;
-  x[1] = iy*dely;
-  x[2] = iz*delz;
-
-  if (triclinic) domain->lamda2x(x, x);
-}
-
-/* ----------------------------------------------------------------------
-   create arrays
-------------------------------------------------------------------------- */
-
-void PairGrid::allocate_grid()
-{
-  if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
-    gridlocal_allocated = 1;
-    memory->create4d_offset(gridlocal,ndesc,nzlo,nzhi,nylo,nyhi,
-			    nxlo,nxhi,"pair/grid:gridlocal");
-    memory->create(alocal, ngridlocal, ndesc, "pair/grid:alocal");
-    memory->create(beta, ngridlocal, ndesc-ndesc_base, "pair/grid:beta");
-  }
-}
-
-/* ----------------------------------------------------------------------
-   free arrays
-------------------------------------------------------------------------- */
-
-void PairGrid::deallocate_grid()
-{
-  if (gridlocal_allocated) {
-    gridlocal_allocated = 0;
-    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
-    memory->destroy(alocal);
-    memory->destroy(beta);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set global grid
-------------------------------------------------------------------------- */
-
-void PairGrid::set_grid_global()
-{
- // calculate grid layout
-
-  triclinic = domain->triclinic;
-
-  if (triclinic == 0) {
-    prd = domain->prd;
-    boxlo = domain->boxlo;
-    sublo = domain->sublo;
-    subhi = domain->subhi;
-  } else {
-    prd = domain->prd_lamda;
-    boxlo = domain->boxlo_lamda;
-    sublo = domain->sublo_lamda;
-    subhi = domain->subhi_lamda;
-  }
-
-  double xprd = prd[0];
-  double yprd = prd[1];
-  double zprd = prd[2];
-
-  delxinv = nx/xprd;
-  delyinv = ny/yprd;
-  delzinv = nz/zprd;
-  
-  delx = 1.0/delxinv;
-  dely = 1.0/delyinv;
-  delz = 1.0/delzinv;
-}
-
-/* ----------------------------------------------------------------------
-   set local subset of grid that I own
-   n xyz lo/hi = 3d brick that I own (inclusive)
-------------------------------------------------------------------------- */
-
-void PairGrid::set_grid_local()
-{
-  // nx,ny,nz = extent of global grid
-  // indices into the global grid range from 0 to N-1 in each dim
-  // if grid point is inside my sub-domain I own it,
-  //   this includes sub-domain lo boundary but excludes hi boundary
-  // ixyz lo/hi = inclusive lo/hi bounds of global grid sub-brick I own
-  // if proc owns no grid cells in a dim, then ilo > ihi
-  // if 2 procs share a boundary a grid point is exactly on,
-  //   the 2 equality if tests insure a consistent decision
-  //   as to which proc owns it
-
-  double xfraclo,xfrachi,yfraclo,yfrachi,zfraclo,zfrachi;
-
-  if (comm->layout != Comm::LAYOUT_TILED) {
-    xfraclo = comm->xsplit[comm->myloc[0]];
-    xfrachi = comm->xsplit[comm->myloc[0]+1];
-    yfraclo = comm->ysplit[comm->myloc[1]];
-    yfrachi = comm->ysplit[comm->myloc[1]+1];
-    zfraclo = comm->zsplit[comm->myloc[2]];
-    zfrachi = comm->zsplit[comm->myloc[2]+1];
-  } else {
-    xfraclo = comm->mysplit[0][0];
-    xfrachi = comm->mysplit[0][1];
-    yfraclo = comm->mysplit[1][0];
-    yfrachi = comm->mysplit[1][1];
-    zfraclo = comm->mysplit[2][0];
-    zfrachi = comm->mysplit[2][1];
-  }
-
-  nxlo = static_cast<int> (xfraclo * nx);
-  if (1.0*nxlo != xfraclo*nx) nxlo++;
-  nxhi = static_cast<int> (xfrachi * nx);
-  if (1.0*nxhi == xfrachi*nx) nxhi--;
-
-  nylo = static_cast<int> (yfraclo * ny);
-  if (1.0*nylo != yfraclo*ny) nylo++;
-  nyhi = static_cast<int> (yfrachi * ny);
-  if (1.0*nyhi == yfrachi*ny) nyhi--;
-
-  nzlo = static_cast<int> (zfraclo * nz);
-  if (1.0*nzlo != zfraclo*nz) nzlo++;
-  nzhi = static_cast<int> (zfrachi * nz);
-  if (1.0*nzhi == zfrachi*nz) nzhi--;
-
-  ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
-}
-
-/* ----------------------------------------------------------------------
-   copy coords to local array
-------------------------------------------------------------------------- */
-
-void PairGrid::assign_coords()
-{
-  int igrid = 0;
-  for (int iz = nzlo; iz <= nzhi; iz++)
-    for (int iy = nylo; iy <= nyhi; iy++)
-      for (int ix = nxlo; ix <= nxhi; ix++) {
-	alocal[igrid][0] = ix;
-	alocal[igrid][1] = iy;
-	alocal[igrid][2] = iz;
-	double xgrid[3];
-	grid2x(ix, iy, iz, xgrid);
-	alocal[igrid][3] = xgrid[0];
-	alocal[igrid][4] = xgrid[1];
-	alocal[igrid][5] = xgrid[2];
-	igrid++;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   copy the 4d gridlocal array values to the 2d local array
-------------------------------------------------------------------------- */
-
-void PairGrid::copy_gridlocal_to_local_array()
-{
-  int igrid = 0;
-  for (int iz = nzlo; iz <= nzhi; iz++)
-    for (int iy = nylo; iy <= nyhi; iy++)
-      for (int ix = nxlo; ix <= nxhi; ix++) {
-	for (int icol = ndesc_base; icol < ndesc; icol++)
-	  alocal[igrid][icol] = gridlocal[icol][iz][iy][ix];
-	igrid++;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   calculate beta
-------------------------------------------------------------------------- */
-
-  // this is a proxy for a call to the energy model
-  // beta is dE/dB^i, the derivative of the total
-  // energy w.r.t. to descriptors of grid point i
-
-void PairGrid::compute_beta()
-{
-  int igrid = 0;
-  for (int iz = nzlo; iz <= nzhi; iz++)
-    for (int iy = nylo; iy <= nyhi; iy++)
-      for (int ix = nxlo; ix <= nxhi; ix++) {
-	for (int icol = 0; icol < ndesc-ndesc_base; icol++)
-	  beta[igrid][icol] = BETA_CONST;
-	igrid++;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairGrid::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  map = new int[n+1];
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairGrid::settings(int narg, char ** arg)
-{
-  if (narg < 4) error->all(FLERR,"Illegal pair style command");
-  int iarg0 = 0;
-  int iarg = iarg0;
-  if (strcmp(arg[iarg],"grid") == 0) {
-    if (iarg+4 > narg) error->all(FLERR,"Illegal pair grid command");
-    nx = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-    ny = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-    nz = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
-    if (nx <= 0 || ny <= 0 || nz <= 0)
-      error->all(FLERR,"All grid/local dimensions must be positive");
-    iarg += 4;
-  } else error->all(FLERR,"Illegal pair grid command");
-  nargbase = iarg - iarg0;
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairGrid::coeff(int narg, char **arg)
-{
-  if (!allocated) allocate();
-  if (narg < 2) error->all(FLERR,"Incorrect args for pair coefficients");
- //  if (narg != 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
-
-  map_element2type(narg-2,arg+2);
-  //  map_element2type(0,nullptr);
-
-}
-
-/* ----------------------------------------------------------------------
-   return maximum force cut off distance
-------------------------------------------------------------------------- */
-
-double PairGrid::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-  return cutmax;
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local data
-------------------------------------------------------------------------- */
-
-double PairGrid::memory_usage()
-{
-  int nbytes = ndesc*ngridlocal*sizeof(double); // gridlocal
-  return nbytes;
-}
diff --git a/src/pair_grid.h b/src/pair_grid.h
deleted file mode 100644
index b5bf7ad9ef..0000000000
--- a/src/pair_grid.h
+++ /dev/null
@@ -1,87 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-// clang-format off
-PairStyle(grid,PairGrid);
-// clang-format on
-#else
-
-#ifndef LMP_PAIR_GRID_H
-#define LMP_PAIR_GRID_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairGrid : public Pair {
- public:
-  PairGrid(class LAMMPS *);
-  virtual ~PairGrid();
-  virtual void init_style(){};
-  void setup();
-  virtual void compute(int, int) {
-    printf("DANGER! This function should always be overridden by child\n");
-  };
-
-  void settings(int, char **);
-  virtual void coeff(int, char **);
-  virtual double init_one(int, int);
-  double memory_usage();
-  
- protected:
-  int nx, ny, nz;                      // global grid dimensions
-  int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
-  int ngridlocal;                      // number of local grid points
-  int nvalues;                         // number of values per grid point
-  double ****gridlocal;                // local grid, redundant w.r.t. alocal
-  double **alocal;                     // pointer to Compute::array_local
-  int triclinic;                       // triclinic flag
-  double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)
-  double *sublo, *subhi;               // subdomain info (units real/ortho or reduced/tri)
-  double delxinv,delyinv,delzinv;      // inverse grid spacing
-  double delx,dely,delz;               // grid spacing
-  int nargbase;                        // number of base class args 
-  double cutmax;                       // largest cutoff distance
-  int ndesc;                           // number of descriptors
-  int ndesc_base;                      // number of columns used for coords, etc.
-  int gridlocal_allocated;             // shows if gridlocal allocated
-  double **beta;                       // betas for all local grid points in list
-  int beta_max;                        // length of beta
-
-  void allocate();                     // allocate pairstyle arrays
-  void allocate_grid();                // create grid arrays
-  void deallocate_grid();              // free grid arrays
-  void grid2x(int, int, int, double*); // convert global indices to coordinates
-  void set_grid_global();              // set global grid
-  void set_grid_local();               // set bounds for local grid
-  void assign_coords();                // assign coords for grid
-  void copy_gridlocal_to_local_array();// copy 4d gridlocal array to 2d local array
-  void compute_beta();                 // get betas from someplace
- private:
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-*/

From f27e9941ae839c28f123f58df497ae2ec38acb81 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 12:48:24 -0400
Subject: [PATCH 385/585] fix homepage urls, tabs & trailing whitespace, remove
 errors from headers

---
 doc/src/compute.rst                    |   4 +-
 doc/src/compute_sna_atom.rst           |  10 +-
 src/ML-SNAP/compute_sna_grid.cpp       | 136 ++++++++++++-------------
 src/ML-SNAP/compute_sna_grid.h         |  18 +---
 src/ML-SNAP/compute_sna_grid_local.cpp | 132 ++++++++++++------------
 src/ML-SNAP/compute_sna_grid_local.h   |  16 +--
 src/compute_grid.cpp                   |  10 +-
 src/compute_grid.h                     |  14 +--
 src/compute_grid_local.cpp             |  46 ++++-----
 src/compute_grid_local.h               |  14 +--
 10 files changed, 175 insertions(+), 225 deletions(-)

diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index cf17433035..508c440e78 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -284,8 +284,8 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`smd/vol <compute_smd_vol>` - per-particle volumes and their sum in Smooth Mach Dynamics
 * :doc:`snap <compute_sna_atom>` - gradients of SNAP energy and forces w.r.t. linear coefficients and related quantities for fitting SNAP potentials
 * :doc:`sna/atom <compute_sna_atom>` - bispectrum components for each atom
-* :doc:`sna/grid <compute_sna_atom>` - global array of bispectrum components on a regular grid 
-* :doc:`sna/grid/local <compute_sna_atom>` - local array of bispectrum components on a regular grid 
+* :doc:`sna/grid <compute_sna_atom>` - global array of bispectrum components on a regular grid
+* :doc:`sna/grid/local <compute_sna_atom>` - local array of bispectrum components on a regular grid
 * :doc:`snad/atom <compute_sna_atom>` - derivative of bispectrum components for each atom
 * :doc:`snav/atom <compute_sna_atom>` - virial contribution from bispectrum components for each atom
 * :doc:`sph/e/atom <compute_sph_e_atom>` - per-atom internal energy of Smooth-Particle Hydrodynamics atoms
diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 2bbee1e6b6..5f777685fd 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -35,7 +35,7 @@ Syntax
 * twojmax = band limit for bispectrum components (non-negative integer)
 * R_1, R_2,... = list of cutoff radii, one for each type (distance units)
 * w_1, w_2,... = list of neighbor weights, one for each type
-* nx, ny, nz = number of grid points in x, y, and z directions (positive integer)  
+* nx, ny, nz = number of grid points in x, y, and z directions (positive integer)
 * zero or more keyword/value pairs may be appended
 * keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag* or *sinner* or *dinner*
 
@@ -223,7 +223,7 @@ These are calculated from the local density of nearby atoms *i'*
 around each grid point, as if there was a central atom *i*
 at the grid point. This is useful for characterizing fine-scale
 structure in a configuration of atoms, and it has been used
-to build a machine-learning surrogate for finite-temperature Kohn-Sham 
+to build a machine-learning surrogate for finite-temperature Kohn-Sham
 density functional theory (:ref:`Ellis et al. <Ellis2021>`).
 Neighbor atoms not in the group do not contribute to the
 bispectrum components of the grid points. The distance cutoff :math:`R_{ii'}`
@@ -231,7 +231,7 @@ and other parameters are defined as for a central atom with the same type as the
 neighbor atoms *i'*.
 
 Compute *sna/grid* calculates a global array containing bispectrum
-components for a regular grid of points.  
+components for a regular grid of points.
 The grid is aligned with the current box dimensions, with the
 first point at the box origin, and forming a regular 3d array with
 *nx*, *ny*, and *nz* points in the x, y, and z directions. For triclinic
@@ -720,7 +720,7 @@ The array contains one row for each of the
 :math:`nx \times ny \times nz` grid points, looping over the index for *ix* fastest,
 then *iy*, and *iz* slowest.  Each row of the array contains the *x*, *y*,
 and *z* coordinates of the grid point, followed by the bispectrum
-components. 
+components.
 
 Compute *sna/grid/local* evaluates a local array.
 The array contains one row for each of the
@@ -754,7 +754,7 @@ The optional keyword defaults are *rmin0* = 0,
 .. _Thompson20141:
 
 **(Thompson)** Thompson, Swiler, Trott, Foiles, Tucker, J Comp Phys, 285, 316, (2015).
-   
+
 .. _Bartok20101:
 
 **(Bartok)** Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).
diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 1d868ba769..8247771493 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -41,7 +41,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   // skip over arguments used by base class
-  // so that argument positions are identical to 
+  // so that argument positions are identical to
   // regular per-atom compute
 
   arg += nargbase;
@@ -63,7 +63,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   wselfallflag = 0;
   switchinnerflag = 0;
   nelements = 1;
-  
+
   // process required arguments
 
   memory->create(radelem,ntypes+1,"sna/grid:radelem"); // offset by 1 to match up with types
@@ -175,14 +175,14 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(FLERR,"Illegal compute sna/grid command: switchinnerflag = 1, missing sinner/dinner keyword");
-  
+
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(FLERR,"Illegal compute sna/grid command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag,
-		   nelements, switchinnerflag);
+                   nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
   nvalues = ncoeff;
@@ -236,83 +236,83 @@ void ComputeSNAGrid::compute_array()
   const int ntotal = atom->nlocal + atom->nghost;
 
   // insure rij, inside, and typej are of size jnum
-  
+
   snaptr->grow_rij(ntotal);
 
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
-	double xgrid[3];
-	const int igrid = iz*(nx*ny) + iy*nx + ix;
-	grid2x(igrid, xgrid);
-	const double xtmp = xgrid[0];
-	const double ytmp = xgrid[1];
-	const double ztmp = xgrid[2];
+        double xgrid[3];
+        const int igrid = iz*(nx*ny) + iy*nx + ix;
+        grid2x(igrid, xgrid);
+        const double xtmp = xgrid[0];
+        const double ytmp = xgrid[1];
+        const double ztmp = xgrid[2];
 
-	// currently, all grid points are type 1
-	
-	const int itype = 1;
-	int ielem = 0;
-	if (chemflag)
-	  ielem = map[itype];
-	const double radi = radelem[itype];
+        // currently, all grid points are type 1
 
-	// rij[][3] = displacements between atom I and those neighbors
-	// inside = indices of neighbors of I within cutoff
-	// typej = types of neighbors of I within cutoff
+        const int itype = 1;
+        int ielem = 0;
+        if (chemflag)
+          ielem = map[itype];
+        const double radi = radelem[itype];
 
-	int ninside = 0;
-	for (int j = 0; j < ntotal; j++) {
+        // rij[][3] = displacements between atom I and those neighbors
+        // inside = indices of neighbors of I within cutoff
+        // typej = types of neighbors of I within cutoff
 
-	  // check that j is in compute group
+        int ninside = 0;
+        for (int j = 0; j < ntotal; j++) {
 
-	  if (!(mask[j] & groupbit)) continue;
+          // check that j is in compute group
 
-	  const double delx = xtmp - x[j][0];
-	  const double dely = ytmp - x[j][1];
-	  const double delz = ztmp - x[j][2];
-	  const double rsq = delx*delx + dely*dely + delz*delz;
-	  int jtype = type[j];
-	  int jelem = 0;
-	  if (chemflag)
+          if (!(mask[j] & groupbit)) continue;
+
+          const double delx = xtmp - x[j][0];
+          const double dely = ytmp - x[j][1];
+          const double delz = ztmp - x[j][2];
+          const double rsq = delx*delx + dely*dely + delz*delz;
+          int jtype = type[j];
+          int jelem = 0;
+          if (chemflag)
             jelem = map[jtype];
 
-	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
-	    snaptr->rij[ninside][0] = delx;
-	    snaptr->rij[ninside][1] = dely;
-	    snaptr->rij[ninside][2] = delz;
-	    snaptr->inside[ninside] = j;
-	    snaptr->wj[ninside] = wjelem[jtype];
-	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
-	    if (switchinnerflag) {
-	      snaptr->sinnerij[ninside] = sinnerelem[jelem];
-	      snaptr->dinnerij[ninside] = dinnerelem[jelem];
-	    }
-	    if (chemflag) snaptr->element[ninside] = jelem;
-	    ninside++;
-	  }
-	}
+          if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
+            snaptr->rij[ninside][0] = delx;
+            snaptr->rij[ninside][1] = dely;
+            snaptr->rij[ninside][2] = delz;
+            snaptr->inside[ninside] = j;
+            snaptr->wj[ninside] = wjelem[jtype];
+            snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
+            if (switchinnerflag) {
+              snaptr->sinnerij[ninside] = sinnerelem[jelem];
+              snaptr->dinnerij[ninside] = dinnerelem[jelem];
+            }
+            if (chemflag) snaptr->element[ninside] = jelem;
+            ninside++;
+          }
+        }
 
-	snaptr->compute_ui(ninside, ielem);
-	snaptr->compute_zi();
-	snaptr->compute_bi(ielem);
+        snaptr->compute_ui(ninside, ielem);
+        snaptr->compute_zi();
+        snaptr->compute_bi(ielem);
 
-	// linear contributions
+        // linear contributions
 
-	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-	  gridlocal[size_array_cols_base+icoeff][iz][iy][ix] = snaptr->blist[icoeff];
-	
-	// quadratic contributions
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+          gridlocal[size_array_cols_base+icoeff][iz][iy][ix] = snaptr->blist[icoeff];
 
-	if (quadraticflag) {
-	  int ncount = ncoeff;
-	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-	    double bveci = snaptr->blist[icoeff];
-	    gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = 0.5*bveci*bveci;
-	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-	      gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = bveci*snaptr->blist[jcoeff];
-	  }
-	}
+        // quadratic contributions
+
+        if (quadraticflag) {
+          int ncount = ncoeff;
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+            double bveci = snaptr->blist[icoeff];
+            gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = 0.5*bveci*bveci;
+            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
+              gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = bveci*snaptr->blist[jcoeff];
+          }
+        }
       }
 
   memset(&grid[0][0],0,size_array_rows*size_array_cols*sizeof(double));
@@ -320,9 +320,9 @@ void ComputeSNAGrid::compute_array()
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
-  	const int igrid = iz*(nx*ny) + iy*nx + ix;
-  	for (int j = 0; j < nvalues; j++)
-  	  grid[igrid][size_array_cols_base + j] = gridlocal[size_array_cols_base + j][iz][iy][ix];
+        const int igrid = iz*(nx*ny) + iy*nx + ix;
+        for (int j = 0; j < nvalues; j++)
+          grid[igrid][size_array_cols_base + j] = gridlocal[size_array_cols_base + j][iz][iy][ix];
       }
   MPI_Allreduce(&grid[0][0],&gridall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
   assign_coords_all();
diff --git a/src/ML-SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h
index c203ce8bb4..9bc3da8112 100644
--- a/src/ML-SNAP/compute_sna_grid.h
+++ b/src/ML-SNAP/compute_sna_grid.h
@@ -1,6 +1,6 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -54,19 +54,3 @@ class ComputeSNAGrid : public ComputeGrid {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-Self-explanatory.
-
-W: More than one compute sna/grid
-
-Self-explanatory.
-
-*/
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 1dacc28617..70b5b362d8 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -41,7 +41,7 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   // skip over arguments used by base class
-  // so that argument positions are identical to 
+  // so that argument positions are identical to
   // regular per-atom compute
 
   arg += nargbase;
@@ -63,7 +63,7 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   wselfallflag = 0;
   switchinnerflag = 0;
   nelements = 1;
-  
+
   // set local input checks
 
   int sinnerflag = 0;
@@ -175,14 +175,14 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(FLERR,"Illegal compute sna/grid/local command: switchinnerflag = 1, missing sinner/dinner keyword");
-  
+
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(FLERR,"Illegal compute sna/grid/local command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag,
-		   nelements, switchinnerflag);
+                   nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
   nvalues = ncoeff;
@@ -235,84 +235,84 @@ void ComputeSNAGridLocal::compute_local()
   const int ntotal = atom->nlocal + atom->nghost;
 
   // insure rij, inside, and typej are of size jnum
-  
+
   snaptr->grow_rij(ntotal);
 
   int igrid = 0;
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
-	double xgrid[3];
-	grid2x(ix, iy, iz, xgrid);
-	const double xtmp = xgrid[0];
-	const double ytmp = xgrid[1];
-	const double ztmp = xgrid[2];
+        double xgrid[3];
+        grid2x(ix, iy, iz, xgrid);
+        const double xtmp = xgrid[0];
+        const double ytmp = xgrid[1];
+        const double ztmp = xgrid[2];
 
-	// currently, all grid points are type 1
-	
-	const int itype = 1;
-	int ielem = 0;
-	if (chemflag)
-	  ielem = map[itype];
-	const double radi = radelem[itype];
+        // currently, all grid points are type 1
 
-	// rij[][3] = displacements between atom I and those neighbors
-	// inside = indices of neighbors of I within cutoff
-	// typej = types of neighbors of I within cutoff
+        const int itype = 1;
+        int ielem = 0;
+        if (chemflag)
+          ielem = map[itype];
+        const double radi = radelem[itype];
 
-	int ninside = 0;
-	for (int j = 0; j < ntotal; j++) {
+        // rij[][3] = displacements between atom I and those neighbors
+        // inside = indices of neighbors of I within cutoff
+        // typej = types of neighbors of I within cutoff
 
-	  // check that j is in compute group
+        int ninside = 0;
+        for (int j = 0; j < ntotal; j++) {
 
-	  if (!(mask[j] & groupbit)) continue;
+          // check that j is in compute group
 
-	  const double delx = xtmp - x[j][0];
-	  const double dely = ytmp - x[j][1];
-	  const double delz = ztmp - x[j][2];
-	  const double rsq = delx*delx + dely*dely + delz*delz;
-	  int jtype = type[j];
-	  int jelem = 0;
-	  if (chemflag)
-	    jelem = map[jtype];
-	  if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
-	    snaptr->rij[ninside][0] = delx;
-	    snaptr->rij[ninside][1] = dely;
-	    snaptr->rij[ninside][2] = delz;
-	    snaptr->inside[ninside] = j;
-	    snaptr->wj[ninside] = wjelem[jtype];
-	    snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
-	    if (switchinnerflag) {
-	      snaptr->sinnerij[ninside] = sinnerelem[jelem];
-	      snaptr->dinnerij[ninside] = dinnerelem[jelem];
-	    }
-	    if (chemflag) snaptr->element[ninside] = jelem; // element index for multi-element snap
-	    ninside++;
-	  }
-	}
+          if (!(mask[j] & groupbit)) continue;
 
-	snaptr->compute_ui(ninside, ielem);
-	snaptr->compute_zi();
-	snaptr->compute_bi(ielem);
+          const double delx = xtmp - x[j][0];
+          const double dely = ytmp - x[j][1];
+          const double delz = ztmp - x[j][2];
+          const double rsq = delx*delx + dely*dely + delz*delz;
+          int jtype = type[j];
+          int jelem = 0;
+          if (chemflag)
+            jelem = map[jtype];
+          if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
+            snaptr->rij[ninside][0] = delx;
+            snaptr->rij[ninside][1] = dely;
+            snaptr->rij[ninside][2] = delz;
+            snaptr->inside[ninside] = j;
+            snaptr->wj[ninside] = wjelem[jtype];
+            snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
+            if (switchinnerflag) {
+              snaptr->sinnerij[ninside] = sinnerelem[jelem];
+              snaptr->dinnerij[ninside] = dinnerelem[jelem];
+            }
+            if (chemflag) snaptr->element[ninside] = jelem; // element index for multi-element snap
+            ninside++;
+          }
+        }
 
-	// linear contributions
+        snaptr->compute_ui(ninside, ielem);
+        snaptr->compute_zi();
+        snaptr->compute_bi(ielem);
 
-	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-	    alocal[igrid][size_local_cols_base+icoeff] = snaptr->blist[icoeff];
+        // linear contributions
 
-	// quadratic contributions
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+            alocal[igrid][size_local_cols_base+icoeff] = snaptr->blist[icoeff];
 
-	if (quadraticflag) {
-	  int ncount = ncoeff;
-	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-	    double bveci = snaptr->blist[icoeff];
-	      alocal[igrid][size_local_cols_base+ncount++] = 0.5*bveci*bveci;
-	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-	      alocal[igrid][size_local_cols_base+ncount++] = 
-		bveci*snaptr->blist[jcoeff];
-	  }
-	}
-	igrid++;
+        // quadratic contributions
+
+        if (quadraticflag) {
+          int ncount = ncoeff;
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+            double bveci = snaptr->blist[icoeff];
+              alocal[igrid][size_local_cols_base+ncount++] = 0.5*bveci*bveci;
+            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
+              alocal[igrid][size_local_cols_base+ncount++] =
+                bveci*snaptr->blist[jcoeff];
+          }
+        }
+        igrid++;
       }
 }
 
diff --git a/src/ML-SNAP/compute_sna_grid_local.h b/src/ML-SNAP/compute_sna_grid_local.h
index 5ce40069ee..69a2c528fc 100644
--- a/src/ML-SNAP/compute_sna_grid_local.h
+++ b/src/ML-SNAP/compute_sna_grid_local.h
@@ -1,6 +1,6 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -54,17 +54,3 @@ class ComputeSNAGridLocal : public ComputeGridLocal {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-W: More than one compute sna/grid/local
-
-Self-explanatory.
-
-*/
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index dd21b731e8..60c9987cbc 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -128,7 +128,7 @@ void ComputeGrid::allocate()
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
     memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
-  			    nxlo,nxhi,"grid:gridlocal");
+                            nxlo,nxhi,"grid:gridlocal");
   }
   array = gridall;
 }
@@ -179,7 +179,7 @@ void ComputeGrid::set_grid_global()
   delxinv = nx/xprd;
   delyinv = ny/yprd;
   delzinv = nz/zprd;
-  
+
   delx = 1.0/delxinv;
   dely = 1.0/delyinv;
   delz = 1.0/delzinv;
@@ -245,9 +245,9 @@ void ComputeGrid::set_grid_local()
 
 double ComputeGrid::memory_usage()
 {
-  double nbytes = size_array_rows*size_array_cols * 
+  double nbytes = size_array_rows*size_array_cols *
     sizeof(double);                                    // grid
-  nbytes += size_array_rows*size_array_cols * 
+  nbytes += size_array_rows*size_array_cols *
     sizeof(double);                                    // gridall
   nbytes += size_array_cols*ngridlocal*sizeof(double); // gridlocal
   return nbytes;
diff --git a/src/compute_grid.h b/src/compute_grid.h
index 7bda1a89fa..b0214b2b15 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -1,6 +1,6 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -42,7 +42,7 @@ class ComputeGrid : public Compute {
   double *sublo, *subhi;               // subdomain info (units real/ortho or reduced/tri)
   double delxinv,delyinv,delzinv;      // inverse grid spacing
   double delx,dely,delz;               // grid spacing
-  int nargbase;                        // number of base class args 
+  int nargbase;                        // number of base class args
   double cutmax;                       // largest cutoff distance
   int size_array_cols_base;            // number of columns used for coords, etc.
   int gridlocal_allocated;             // shows if gridlocal allocated
@@ -59,13 +59,3 @@ class ComputeGrid : public Compute {
 }
 
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-*/
diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index bcc56c3abd..e30d06fe45 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -164,7 +164,7 @@ void ComputeGridLocal::set_grid_global()
   delxinv = nx/xprd;
   delyinv = ny/yprd;
   delzinv = nz/zprd;
-  
+
   delx = 1.0/delxinv;
   dely = 1.0/delyinv;
   delz = 1.0/delzinv;
@@ -233,34 +233,34 @@ void ComputeGridLocal::assign_coords()
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
-	alocal[igrid][0] = ix;
-	alocal[igrid][1] = iy;
-	alocal[igrid][2] = iz;
-	double xgrid[3];
+        alocal[igrid][0] = ix;
+        alocal[igrid][1] = iy;
+        alocal[igrid][2] = iz;
+        double xgrid[3];
 
-	// for triclinic: create gridpoint in lamda coordinates and transform after check.
-	// for orthorombic: create gridpoint in box coordinates.
+        // for triclinic: create gridpoint in lamda coordinates and transform after check.
+        // for orthorombic: create gridpoint in box coordinates.
 
-	if (triclinic)
-	  grid2lamda(ix, iy, iz, xgrid);
-	else
-	  grid2x(ix, iy, iz, xgrid);
+        if (triclinic)
+          grid2lamda(ix, iy, iz, xgrid);
+        else
+          grid2x(ix, iy, iz, xgrid);
 
-	// ensure gridpoint is not strictly outside subdomain
+        // ensure gridpoint is not strictly outside subdomain
 
-	if ((sublo[0]-xgrid[0]) > EPSILON || (xgrid[0]-subhi[0]) > EPSILON  ||
-	    (sublo[1]-xgrid[1]) > EPSILON || (xgrid[1]-subhi[1]) > EPSILON  ||
-	    (sublo[2]-xgrid[2]) > EPSILON || (xgrid[2]-subhi[2]) > EPSILON)
-	  error->one(FLERR,"Invalid gridpoint position in compute grid/local");
+        if ((sublo[0]-xgrid[0]) > EPSILON || (xgrid[0]-subhi[0]) > EPSILON  ||
+            (sublo[1]-xgrid[1]) > EPSILON || (xgrid[1]-subhi[1]) > EPSILON  ||
+            (sublo[2]-xgrid[2]) > EPSILON || (xgrid[2]-subhi[2]) > EPSILON)
+          error->one(FLERR,"Invalid gridpoint position in compute grid/local");
 
-	// convert lamda to x, y, z, after sudomain check
+        // convert lamda to x, y, z, after sudomain check
 
-	if (triclinic) domain->lamda2x(xgrid, xgrid);
+        if (triclinic) domain->lamda2x(xgrid, xgrid);
 
-	alocal[igrid][3] = xgrid[0];
-	alocal[igrid][4] = xgrid[1];
-	alocal[igrid][5] = xgrid[2];
-	igrid++;
+        alocal[igrid][3] = xgrid[0];
+        alocal[igrid][4] = xgrid[1];
+        alocal[igrid][5] = xgrid[2];
+        igrid++;
       }
 }
 
diff --git a/src/compute_grid_local.h b/src/compute_grid_local.h
index 15ea8ca47f..5c5611250b 100644
--- a/src/compute_grid_local.h
+++ b/src/compute_grid_local.h
@@ -1,6 +1,6 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/ Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -39,7 +39,7 @@ class ComputeGridLocal : public Compute {
   double *sublo, *subhi;               // subdomain info (units real/ortho or reduced/tri)
   double delxinv,delyinv,delzinv;      // inverse grid spacing
   double delx,dely,delz;               // grid spacing
-  int nargbase;                        // number of base class args 
+  int nargbase;                        // number of base class args
   double cutmax;                       // largest cutoff distance
   int size_local_cols_base;            // number of columns used for coords, etc.
   int gridlocal_allocated;             // shows if gridlocal allocated
@@ -57,13 +57,3 @@ class ComputeGridLocal : public Compute {
 }
 
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-*/

From 185d5cdc0fda9d6511b3084ff718998aff7eba09 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 12:50:54 -0400
Subject: [PATCH 386/585] update .gitignore

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

diff --git a/src/.gitignore b/src/.gitignore
index de157734fc..198dcdc290 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -179,6 +179,10 @@
 /compute_snad_atom.h
 /compute_snav_atom.cpp
 /compute_snav_atom.h
+/compute_sna_grid.cpp
+/compute_sna_grid.h
+/compute_sna_grid_local.cpp
+/compute_sna_grid_local.h
 /compute_snap.cpp
 /compute_snap.h
 /openmp_snap.h

From db3363649a9765a8dd6043132221a3bb0553cc7b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 17 Jun 2022 11:00:59 -0600
Subject: [PATCH 387/585] dated example files

---
 examples/mdi/README                           |   55 +-
 examples/mdi/Run.sh                           |    8 +-
 examples/mdi/dump.17Jun22.series.alone.1      | 1527 +++++++++++++
 examples/mdi/dump.17Jun22.series.driver.mpi.1 | 1527 +++++++++++++
 examples/mdi/dump.17Jun22.series.driver.mpi.4 | 1527 +++++++++++++
 .../mdi/dump.17Jun22.series.driver.plugin.1   | 1527 +++++++++++++
 .../mdi/dump.17Jun22.series.driver.plugin.3   | 1527 +++++++++++++
 examples/mdi/dump.17Jun22.series.driver.tcp.1 | 1527 +++++++++++++
 examples/mdi/dump.17Jun22.series.driver.tcp.4 | 1527 +++++++++++++
 examples/mdi/dump.17Jun22.snapshot.alone.1    | 2036 +++++++++++++++++
 .../mdi/dump.17Jun22.snapshot.driver.mpi.1    | 2036 +++++++++++++++++
 .../mdi/dump.17Jun22.snapshot.driver.mpi.4    | 2036 +++++++++++++++++
 .../mdi/dump.17Jun22.snapshot.driver.plugin.1 | 2036 +++++++++++++++++
 .../mdi/dump.17Jun22.snapshot.driver.plugin.3 | 2036 +++++++++++++++++
 .../mdi/dump.17Jun22.snapshot.driver.tcp.1    | 2036 +++++++++++++++++
 .../mdi/dump.17Jun22.snapshot.driver.tcp.4    | 2036 +++++++++++++++++
 examples/mdi/log.17Jun22.aimd.alone.1         |   95 +
 examples/mdi/log.17Jun22.aimd.driver.mpi.1    |   83 +
 examples/mdi/log.17Jun22.aimd.driver.mpi.3    |   83 +
 examples/mdi/log.17Jun22.aimd.driver.plugin.1 |   84 +
 examples/mdi/log.17Jun22.aimd.driver.plugin.3 |   84 +
 examples/mdi/log.17Jun22.aimd.driver.tcp.1    |   83 +
 examples/mdi/log.17Jun22.aimd.driver.tcp.3    |   83 +
 examples/mdi/log.17Jun22.aimd.engine.mpi.1    |   55 +
 examples/mdi/log.17Jun22.aimd.engine.mpi.4    |   55 +
 examples/mdi/log.17Jun22.aimd.engine.plugin.1 |   55 +
 examples/mdi/log.17Jun22.aimd.engine.plugin.3 |   55 +
 examples/mdi/log.17Jun22.aimd.engine.tcp.1    |   55 +
 examples/mdi/log.17Jun22.aimd.engine.tcp.4    |   55 +
 examples/mdi/log.17Jun22.aimdpy.driver.mpi.1  |   77 +
 examples/mdi/log.17Jun22.aimdpy.driver.mpi.2  |   77 +
 examples/mdi/log.17Jun22.aimdpy.driver.tcp.1  |   11 +
 examples/mdi/log.17Jun22.aimdpy.driver.tcp.2  |   11 +
 examples/mdi/log.17Jun22.aimdpy.mm.mpi.1      |   49 +
 examples/mdi/log.17Jun22.aimdpy.mm.mpi.2      |   49 +
 examples/mdi/log.17Jun22.aimdpy.mm.tcp.1      |   49 +
 examples/mdi/log.17Jun22.aimdpy.mm.tcp.2      |   49 +
 examples/mdi/log.17Jun22.aimdpy.qm.mpi.1      |   60 +
 examples/mdi/log.17Jun22.aimdpy.qm.mpi.3      |   60 +
 examples/mdi/log.17Jun22.aimdpy.qm.tcp.1      |   60 +
 examples/mdi/log.17Jun22.aimdpy.qm.tcp.3      |   60 +
 .../mdi/log.17Jun22.sequence.engine.mpi.1     |   90 +
 .../mdi/log.17Jun22.sequence.engine.mpi.4     |   90 +
 .../mdi/log.17Jun22.sequence.engine.plugin.1  |   90 +
 .../mdi/log.17Jun22.sequence.engine.plugin.3  |   90 +
 .../mdi/log.17Jun22.sequence.engine.tcp.1     |   90 +
 .../mdi/log.17Jun22.sequence.engine.tcp.4     |   90 +
 examples/mdi/log.17Jun22.series.alone.1       |  248 ++
 examples/mdi/log.17Jun22.series.driver.mpi.1  |  213 ++
 examples/mdi/log.17Jun22.series.driver.mpi.3  |  213 ++
 .../mdi/log.17Jun22.series.driver.plugin.1    |  212 ++
 .../mdi/log.17Jun22.series.driver.plugin.3    |  212 ++
 examples/mdi/log.17Jun22.series.driver.tcp.1  |  213 ++
 examples/mdi/log.17Jun22.series.driver.tcp.3  |  213 ++
 examples/mdi/log.17Jun22.series.engine.mpi.1  |   58 +
 examples/mdi/log.17Jun22.series.engine.mpi.4  |   58 +
 .../mdi/log.17Jun22.series.engine.plugin.1    |   42 +
 .../mdi/log.17Jun22.series.engine.plugin.3    |   42 +
 examples/mdi/log.17Jun22.series.engine.tcp.1  |   58 +
 examples/mdi/log.17Jun22.series.engine.tcp.4  |   58 +
 examples/mdi/log.17Jun22.snapshot.alone.1     |   82 +
 .../mdi/log.17Jun22.snapshot.driver.mpi.1     |  105 +
 .../mdi/log.17Jun22.snapshot.driver.mpi.3     |  105 +
 .../mdi/log.17Jun22.snapshot.driver.plugin.1  |  118 +
 .../mdi/log.17Jun22.snapshot.driver.plugin.3  |  118 +
 .../mdi/log.17Jun22.snapshot.driver.tcp.1     |  105 +
 .../mdi/log.17Jun22.snapshot.driver.tcp.3     |  105 +
 .../mdi/log.17Jun22.snapshot.engine.mpi.1     |   45 +
 .../mdi/log.17Jun22.snapshot.engine.mpi.3     |   45 +
 .../mdi/log.17Jun22.snapshot.engine.plugin.1  |   45 +
 .../mdi/log.17Jun22.snapshot.engine.plugin.3  |   45 +
 .../mdi/log.17Jun22.snapshot.engine.tcp.1     |   45 +
 .../mdi/log.17Jun22.snapshot.engine.tcp.4     |   45 +
 73 files changed, 29906 insertions(+), 23 deletions(-)
 create mode 100644 examples/mdi/dump.17Jun22.series.alone.1
 create mode 100644 examples/mdi/dump.17Jun22.series.driver.mpi.1
 create mode 100644 examples/mdi/dump.17Jun22.series.driver.mpi.4
 create mode 100644 examples/mdi/dump.17Jun22.series.driver.plugin.1
 create mode 100644 examples/mdi/dump.17Jun22.series.driver.plugin.3
 create mode 100644 examples/mdi/dump.17Jun22.series.driver.tcp.1
 create mode 100644 examples/mdi/dump.17Jun22.series.driver.tcp.4
 create mode 100644 examples/mdi/dump.17Jun22.snapshot.alone.1
 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.mpi.1
 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.mpi.4
 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.plugin.1
 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.plugin.3
 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.tcp.1
 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.tcp.4
 create mode 100644 examples/mdi/log.17Jun22.aimd.alone.1
 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.mpi.1
 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.mpi.3
 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.plugin.1
 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.plugin.3
 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.tcp.1
 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.tcp.3
 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.mpi.1
 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.mpi.4
 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.plugin.1
 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.plugin.3
 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.tcp.1
 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.tcp.4
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.mpi.1
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.mpi.2
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.tcp.1
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.tcp.2
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.mpi.1
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.mpi.2
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.tcp.1
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.tcp.2
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.mpi.1
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.mpi.3
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.tcp.1
 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.tcp.3
 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.mpi.1
 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.mpi.4
 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.plugin.1
 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.plugin.3
 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.tcp.1
 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.tcp.4
 create mode 100644 examples/mdi/log.17Jun22.series.alone.1
 create mode 100644 examples/mdi/log.17Jun22.series.driver.mpi.1
 create mode 100644 examples/mdi/log.17Jun22.series.driver.mpi.3
 create mode 100644 examples/mdi/log.17Jun22.series.driver.plugin.1
 create mode 100644 examples/mdi/log.17Jun22.series.driver.plugin.3
 create mode 100644 examples/mdi/log.17Jun22.series.driver.tcp.1
 create mode 100644 examples/mdi/log.17Jun22.series.driver.tcp.3
 create mode 100644 examples/mdi/log.17Jun22.series.engine.mpi.1
 create mode 100644 examples/mdi/log.17Jun22.series.engine.mpi.4
 create mode 100644 examples/mdi/log.17Jun22.series.engine.plugin.1
 create mode 100644 examples/mdi/log.17Jun22.series.engine.plugin.3
 create mode 100644 examples/mdi/log.17Jun22.series.engine.tcp.1
 create mode 100644 examples/mdi/log.17Jun22.series.engine.tcp.4
 create mode 100644 examples/mdi/log.17Jun22.snapshot.alone.1
 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.mpi.1
 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.mpi.3
 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.plugin.1
 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.plugin.3
 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.tcp.1
 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.tcp.3
 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.mpi.1
 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.mpi.3
 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.plugin.1
 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.plugin.3
 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.tcp.1
 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.tcp.4

diff --git a/examples/mdi/README b/examples/mdi/README
index 9ab3a3baf6..4976e33f00 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -19,7 +19,8 @@ LAMMPS supports operating in all these MDI modes.  It can be an engine
 operating either as a stand-alone code or as a plugin.  It can also be
 a driver and couple to an engine that is either a stand-alone code or
 a plugin.  Examples for all these use cases are in this directory.
-The example commands below illustrate how to run all the variants.
+The Run.sh file shows how run in all the modes.  Type "sh Run.sh"
+to try them all out.
 
 To use LAMMPS as a plugin engine, you must build it as a shared
 library.  Something like this with make, which also builds the normal
@@ -33,10 +34,7 @@ To use the serial_driver.py example you will need Python 3 with Numpy
 and mpi4py available in your Python.  Make sure LAMMPS and Python are
 using same the same version of MPI.
 
-5 use-case examples are explained below.
-
-See the Run.sh file for commands to run each of the examples
-in all the different modes.  Type "sh Run.sh" to run them all.
+5 example use-cases are explained below.
 
 In the first 3 examples, results running with MDI should be identical
 to running without MDI (alone log files).  Example #4 has no non-MDI
@@ -47,43 +45,52 @@ run.  Example #5 results should match the non-MDI run of example #1.
 
 * Example #1 = run ab initio MD (AIMD)
 
-See the log aimd files.
-
 Two instances of LAMMPS operate as a driver and engine.  As an engine,
 LAMMPS is a surrogate for a quantum code.
 
-Note that the 2 input scripts in.aimd.alone and in.aimd.driver
-have an option for running in NVE vs NPT mode.  Comment in/out
-the appropriate line to change modes.  Nothing needs to be
-changed in the in.aimd.engine or in.aimd.engine.plugin scripts.
+You can compare the thermo output in log.aimd.alone.1 to the thermo output in
+any of the log.aimd.driver* files.  It should be identical.
+
+Note that the "alone" and "driver" input scripts have options for
+running in NVE vs NPT Comment in/out the appropriate line to make
+change.  Nothing needs to be changed in the "engine" scripts.
 
 -------------------------------------------------
 -------------------------------------------------
 
 * Example #2 = run LAMMPS, compute QM forces on snapshots from a long run
 
-See the log snapshot and dump snapshot files.
-
 Two instances of LAMMPS operate as a driver and engine. As an engine,
 LAMMPS is a surrogate for a quantum code
 
+You can compare the thermo output in log.snapshot.alone.1 to the
+thermo output in any of the log.snapshot.driver* files.  It should be
+identical.
+
+You can compare the dumped forces in dump.snapshot.alone.1 to the
+forces in any of the dump.snapshot.* files.  They should be identical,
+although at step 0 the forces are "zero" and may be epsilon different.
+
 -------------------------------------------------
 -------------------------------------------------
 
 * Example #3 = run LAMMPS, compute QM forces on series of independent systems
 
-files See the log series and dump series files.
-
 Two instances of LAMMPS operate as a driver and engine.  As an engine,
 LAMMPS is a surrogate for a quantum code
 
+You can compare the thermo output in log.series.alone.1 to the thermo
+output in any of the log.series.driver* files.  It should be
+identical.
+
+You can compare the dumped forces in dump.series.alone.1 to the forces
+in any of the dump.series.* files.  They should be identical,
+
 -------------------------------------------------
 -------------------------------------------------
 
 * Example #4 = Python driver runs a sequence of unrelated LAMMPS calculations
 
-See the log sequence files.
-
 Each calculation can be a single-point evaluation, MD run, or
 minimization
 
@@ -114,13 +121,14 @@ copied here:
 #   -seed 12345
 #     random number seed > 0, default = 12345
 
+You can compare the thermo output in any of the log.sequence.engine.*
+files.  It should be identical.
+
 -------------------------------------------------
 -------------------------------------------------
 
 * Example #5 = run AIMD with Python driver code and 2 LAMMPS instances as engines
 
-See the log aimdpy files.
-
 First LAMMPS instance performs the MD timestepping.  Second LAMMPS
 instance is surrogate QM to compute forces.
 
@@ -132,3 +140,12 @@ switch is also explained the top of the file; the info is copied here:
 
 #   -nsteps 10
 #     number of timesteps in dynamics runs, default = 10
+
+This calculation is the same as Example #1 with a LAMMPS driver and a
+LAMMPS engine.  Now there is a Python driver and two LAMMPS engines.
+
+You can compare the thermo output in log.aimd.alone.1 output to the
+thermo output is any of the log.sequence.engine.* files.  It should be
+identical for the Total Energy printed out by the Python driver script.
+
+E.g. Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh
index 934b25d4e1..3817841103 100644
--- a/examples/mdi/Run.sh
+++ b/examples/mdi/Run.sh
@@ -81,7 +81,7 @@ mv dump.snapshot.driver dump.snapshot.driver.tcp.1
 mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver &
 
 mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine
-mv dump.snapshot.driver dump.snapshot.driver.tcp.3
+mv dump.snapshot.driver dump.snapshot.driver.tcp.4
 
 # ---
 
@@ -95,7 +95,7 @@ mv dump.snapshot.driver dump.snapshot.driver.mpi.1
 # Run with MPI: 3 procs + 4 procs
 
 mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine
-mv dump.snapshot.driver dump.snapshot.driver.mpi.3
+mv dump.snapshot.driver dump.snapshot.driver.mpi.4
 
 # ---
 
@@ -141,7 +141,7 @@ mv dump.series.driver dump.series.driver.tcp.1
 mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver &
 
 mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine
-mv dump.series.driver dump.series.driver.tcp.3
+mv dump.series.driver dump.series.driver.tcp.4
 
 # ---
 
@@ -155,7 +155,7 @@ mv dump.series.driver dump.series.driver.mpi.1
 # Run with MPI: 3 procs + 4 procs
 
 mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine
-mv dump.series.driver dump.series.driver.mpi.3
+mv dump.series.driver dump.series.driver.mpi.4
 
 # ---
 
diff --git a/examples/mdi/dump.17Jun22.series.alone.1 b/examples/mdi/dump.17Jun22.series.alone.1
new file mode 100644
index 0000000000..0184de5802
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.alone.1
@@ -0,0 +1,1527 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+500
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 8.9390353509656766e+00
+0.0000000000000000e+00 8.9390353509656766e+00
+0.0000000000000000e+00 8.9390353509656766e+00
+ITEM: ATOMS id type x y z fx fy fz
+1 1 0.0109462 8.91109 8.87705 -0.258023 0.625273 0.429284
+2 1 0.983178 0.93542 8.91066 -2.88593 0.281032 -1.95154
+3 1 0.886776 0.00353842 0.964105 -0.27179 0.383251 0.443719
+4 1 0.0722273 0.817966 0.815708 -0.663834 1.25489 -0.35451
+5 1 1.82919 8.8603 8.91164 0.346262 0.966337 0.327185
+6 1 2.71374 0.850558 0.0977971 -1.53533 0.952301 -0.539148
+7 1 2.75443 8.9152 0.943835 0.200679 -0.0265554 -0.862232
+8 1 1.72161 0.971413 0.796705 7.79754 -6.0811 1.58835
+9 1 3.47837 0.0294075 0.0515782 2.76325 -2.21894 -0.80311
+10 1 4.43186 0.961325 8.89919 -0.387918 -0.444884 0.950878
+11 1 4.37764 0.00631327 0.801109 0.844344 -0.87322 -0.116598
+12 1 3.59567 0.80748 0.974874 -0.705778 1.85625 -1.80855
+13 1 5.35026 8.89566 0.0208816 -0.442875 -0.272596 -0.473028
+14 1 6.3022 0.978028 0.0782288 -3.05518 -2.94099 -0.889505
+15 1 6.27707 0.0297536 0.962734 -0.0515917 0.772188 -1.05602
+16 1 5.30223 0.918655 0.899444 1.33545 0.759601 -1.29769
+17 1 7.0769 0.0948096 0.0649153 0.098645 -1.06535 0.292165
+18 1 8.09537 0.913626 0.0774105 -0.154847 0.414543 -0.451754
+19 1 8.08165 0.0818588 0.895196 -0.689773 -1.28143 0.929968
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diff --git a/examples/mdi/dump.17Jun22.series.driver.mpi.1 b/examples/mdi/dump.17Jun22.series.driver.mpi.1
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.mpi.1
@@ -0,0 +1,1527 @@
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diff --git a/examples/mdi/dump.17Jun22.series.driver.mpi.4 b/examples/mdi/dump.17Jun22.series.driver.mpi.4
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.mpi.4
@@ -0,0 +1,1527 @@
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diff --git a/examples/mdi/dump.17Jun22.series.driver.plugin.1 b/examples/mdi/dump.17Jun22.series.driver.plugin.1
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.plugin.1
@@ -0,0 +1,1527 @@
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diff --git a/examples/mdi/dump.17Jun22.series.driver.plugin.3 b/examples/mdi/dump.17Jun22.series.driver.plugin.3
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.plugin.3
@@ -0,0 +1,1527 @@
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diff --git a/examples/mdi/dump.17Jun22.series.driver.tcp.1 b/examples/mdi/dump.17Jun22.series.driver.tcp.1
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.tcp.1
@@ -0,0 +1,1527 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+500
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 8.9390353509656766e+00
+0.0000000000000000e+00 8.9390353509656766e+00
+0.0000000000000000e+00 8.9390353509656766e+00
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diff --git a/examples/mdi/dump.17Jun22.series.driver.tcp.4 b/examples/mdi/dump.17Jun22.series.driver.tcp.4
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.tcp.4
@@ -0,0 +1,1527 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
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+ITEM: BOX BOUNDS pp pp pp
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+0.0000000000000000e+00 8.9390353509656766e+00
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diff --git a/examples/mdi/dump.17Jun22.snapshot.alone.1 b/examples/mdi/dump.17Jun22.snapshot.alone.1
new file mode 100644
index 0000000000..3e7ef0a29b
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.alone.1
@@ -0,0 +1,2036 @@
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.mpi.1 b/examples/mdi/dump.17Jun22.snapshot.driver.mpi.1
new file mode 100644
index 0000000000..c4ee904680
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.mpi.1
@@ -0,0 +1,2036 @@
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.mpi.4 b/examples/mdi/dump.17Jun22.snapshot.driver.mpi.4
new file mode 100644
index 0000000000..db50370991
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.mpi.4
@@ -0,0 +1,2036 @@
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.plugin.1 b/examples/mdi/dump.17Jun22.snapshot.driver.plugin.1
new file mode 100644
index 0000000000..c4ee904680
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.plugin.1
@@ -0,0 +1,2036 @@
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.plugin.3 b/examples/mdi/dump.17Jun22.snapshot.driver.plugin.3
new file mode 100644
index 0000000000..d12d121e55
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.plugin.3
@@ -0,0 +1,2036 @@
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.tcp.1 b/examples/mdi/dump.17Jun22.snapshot.driver.tcp.1
new file mode 100644
index 0000000000..c4ee904680
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.tcp.1
@@ -0,0 +1,2036 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.tcp.4 b/examples/mdi/dump.17Jun22.snapshot.driver.tcp.4
new file mode 100644
index 0000000000..db50370991
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.tcp.4
@@ -0,0 +1,2036 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+500
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 8.3979809569125372e+00
+0.0000000000000000e+00 8.3979809569125372e+00
+0.0000000000000000e+00 8.3979809569125372e+00
+ITEM: ATOMS id type x y z f_2[1] f_2[2] f_2[3]
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+460 1 6.81691 4.07739 7.53042 5.20496 31.087 -1.8792
+461 1 0.0305913 5.07954 6.63961 -13.4152 -0.334577 -15.0347
+462 1 0.755373 5.9128 6.63716 6.29428 -4.8245 9.83099
+463 1 0.228688 5.17338 7.63443 6.77209 -15.3569 2.77515
+464 1 0.0239769 6.1789 7.50959 5.71025 13.0173 8.45368
+465 1 1.62736 5.16876 6.26262 -1.95267 15.3222 16.2267
+466 1 2.58882 5.57631 6.81228 -21.3734 15.7914 -12.1527
+467 1 2.44828 4.86387 7.63128 0.635145 -14.9061 -0.714387
+468 1 1.59901 5.57209 7.51534 -11.1496 -3.28487 -5.03165
+469 1 3.34619 4.96263 7.08932 17.4571 -30.3367 -0.525226
+470 1 4.2543 5.71212 7.1129 9.72931 3.13017 -7.54215
+471 1 4.20945 4.90695 7.86069 -23.7666 -21.5851 -7.20856
+472 1 3.30097 5.87496 7.52978 -1.62077 18.6793 20.7743
+473 1 5.31869 5.1825 6.70313 -6.70115 -5.30598 20.424
+474 1 6.1285 5.9705 7.04356 -55.8752 -30.7828 -22.045
+475 1 6.19989 5.01385 7.64593 -24.2843 -27.8512 -0.0723503
+476 1 5.23737 5.71302 7.75618 7.88564 -2.82129 -5.95862
+477 1 6.57282 5.00818 6.64579 3.73801 7.56977 2.57742
+478 1 7.65968 6.07456 6.846 -10.6673 -6.72159 -16.2973
+479 1 7.41458 5.08419 7.34751 2.79575 -2.58892 1.26995
+480 1 6.72257 5.83109 7.80136 50.7146 16.6992 29.5346
+481 1 0.0723308 6.76891 6.47705 11.6111 8.10298 22.8191
+482 1 1.02933 7.74537 6.50218 -6.26193 -3.88943 1.15511
+483 1 0.947055 6.70337 7.58592 -5.51835 -14.0139 4.24362
+484 1 0.0848928 7.36532 7.45176 -1.87156 3.22591 1.0451
+485 1 1.56902 6.60766 6.76327 -14.013 -31.9293 15.0177
+486 1 2.40361 7.17234 6.95829 30.5527 12.991 8.35655
+487 1 2.29885 6.36291 7.58786 1.80834 5.53646 4.44151
+488 1 1.553 7.54602 7.43994 -8.27629 2.11355 -7.51923
+489 1 3.47111 6.73135 6.78593 -6.0772 1.66346 11.0677
+490 1 4.24975 7.49747 6.97664 2.8759 -9.15152 10.7243
+491 1 4.10179 6.68273 7.72108 -3.71491 1.8557 -11.1514
+492 1 3.18945 7.41445 7.81539 11.7129 -34.8369 22.2868
+493 1 5.09069 6.56162 6.92242 0.709322 1.72009 4.70344
+494 1 6.15914 7.53992 6.80488 -4.25562 -6.4834 8.29409
+495 1 6.17817 6.79535 7.72789 -19.4606 -0.130997 -26.8387
+496 1 5.10104 7.47088 7.65047 -2.76834 -2.47532 -11.4779
+497 1 6.74018 6.65599 6.74814 32.1985 25.9827 -14.7809
+498 1 7.41102 7.54832 6.72723 12.7336 -14.2037 26.5422
+499 1 7.28837 6.72521 7.66327 11.2322 2.95469 4.78999
+500 1 6.81386 7.67069 7.84231 -16.9841 5.08288 -4.95949
diff --git a/examples/mdi/log.17Jun22.aimd.alone.1 b/examples/mdi/log.17Jun22.aimd.alone.1
new file mode 100644
index 0000000000..c7b0f2c492
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.alone.1
@@ -0,0 +1,95 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+run             10
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 0.00919691 on 1 procs for 10 steps with 500 atoms
+
+Performance: 469723.136 tau/day, 1087.322 timesteps/s
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0066536  | 0.0066536  | 0.0066536  |   0.0 | 72.35
+Neigh   | 0.0017906  | 0.0017906  | 0.0017906  |   0.0 | 19.47
+Comm    | 0.0002554  | 0.0002554  | 0.0002554  |   0.0 |  2.78
+Output  | 0.00029976 | 0.00029976 | 0.00029976 |   0.0 |  3.26
+Modify  | 9.8718e-05 | 9.8718e-05 | 9.8718e-05 |   0.0 |  1.07
+Other   |            | 9.887e-05  |            |       |  1.08
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1956 ave        1956 max        1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          19396 ave       19396 max       19396 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 19396
+Ave neighs/atom = 38.792
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.driver.mpi.1 b/examples/mdi/log.17Jun22.aimd.driver.mpi.1
new file mode 100644
index 0000000000..e06ca0ada1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.mpi.1
@@ -0,0 +1,83 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+run             10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 0.0078442 on 1 procs for 10 steps with 500 atoms
+
+Performance: 550725.026 tau/day, 1274.826 timesteps/s
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 1.592e-06  | 1.592e-06  | 1.592e-06  |   0.0 |  0.02
+Comm    | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 |   0.0 |  0.34
+Output  | 0.00021168 | 0.00021168 | 0.00021168 |   0.0 |  2.70
+Modify  | 0.0075488  | 0.0075488  | 0.0075488  |   0.0 | 96.23
+Other   |            | 5.544e-05  |            |       |  0.71
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.driver.mpi.3 b/examples/mdi/log.17Jun22.aimd.driver.mpi.3
new file mode 100644
index 0000000000..e2f228ca6c
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.mpi.3
@@ -0,0 +1,83 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+run             10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 0.00523112 on 3 procs for 10 steps with 500 atoms
+
+Performance: 825827.658 tau/day, 1911.638 timesteps/s
+98.8% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 5.95e-07   | 1.7073e-06 | 3.907e-06  |   0.0 |  0.03
+Comm    | 3.8259e-05 | 6.2707e-05 | 7.5974e-05 |   0.0 |  1.20
+Output  | 0.00017543 | 0.00021238 | 0.00028075 |   0.0 |  4.06
+Modify  | 0.004815   | 0.0048289  | 0.0048521  |   0.0 | 92.31
+Other   |            | 0.0001254  |            |       |  2.40
+
+Nlocal:        166.667 ave         176 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 0 2
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.driver.plugin.1 b/examples/mdi/log.17Jun22.aimd.driver.plugin.1
new file mode 100644
index 0000000000..73779fc350
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.plugin.1
@@ -0,0 +1,84 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.aimd.engine extra "-log log.aimd.engine.plugin"                 command "run 10"
+run 10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 0.00940117 on 1 procs for 10 steps with 500 atoms
+
+Performance: 459517.175 tau/day, 1063.697 timesteps/s
+96.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 1.9e-06    | 1.9e-06    | 1.9e-06    |   0.0 |  0.02
+Comm    | 3.0131e-05 | 3.0131e-05 | 3.0131e-05 |   0.0 |  0.32
+Output  | 0.00030359 | 0.00030359 | 0.00030359 |   0.0 |  3.23
+Modify  | 0.0090041  | 0.0090041  | 0.0090041  |   0.0 | 95.78
+Other   |            | 6.144e-05  |            |       |  0.65
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.driver.plugin.3 b/examples/mdi/log.17Jun22.aimd.driver.plugin.3
new file mode 100644
index 0000000000..7bb02f5f35
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.plugin.3
@@ -0,0 +1,84 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.aimd.engine extra "-log log.aimd.engine.plugin"                 command "run 10"
+run 10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 0.00613177 on 3 procs for 10 steps with 500 atoms
+
+Performance: 704527.327 tau/day, 1630.850 timesteps/s
+99.2% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 7.93e-07   | 1.8723e-06 | 3.996e-06  |   0.0 |  0.03
+Comm    | 4.4254e-05 | 7.4628e-05 | 9.321e-05  |   0.0 |  1.22
+Output  | 0.00019476 | 0.00024309 | 0.00032745 |   0.0 |  3.96
+Modify  | 0.005637   | 0.0056559  | 0.0056903  |   0.0 | 92.24
+Other   |            | 0.0001563  |            |       |  2.55
+
+Nlocal:        166.667 ave         176 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 0 2
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.driver.tcp.1 b/examples/mdi/log.17Jun22.aimd.driver.tcp.1
new file mode 100644
index 0000000000..db7413cc9e
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.tcp.1
@@ -0,0 +1,83 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+run             10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 2.41182 on 1 procs for 10 steps with 500 atoms
+
+Performance: 1791.180 tau/day, 4.146 timesteps/s
+0.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 2.596e-06  | 2.596e-06  | 2.596e-06  |   0.0 |  0.00
+Comm    | 4.9627e-05 | 4.9627e-05 | 4.9627e-05 |   0.0 |  0.00
+Output  | 0.00063707 | 0.00063707 | 0.00063707 |   0.0 |  0.03
+Modify  | 2.411      | 2.411      | 2.411      |   0.0 | 99.97
+Other   |            | 0.0001146  |            |       |  0.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.aimd.driver.tcp.3 b/examples/mdi/log.17Jun22.aimd.driver.tcp.3
new file mode 100644
index 0000000000..43910d1a25
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.tcp.3
@@ -0,0 +1,83 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+run             10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 2.39983 on 3 procs for 10 steps with 500 atoms
+
+Performance: 1800.127 tau/day, 4.167 timesteps/s
+66.7% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 3.75e-07   | 1.3583e-06 | 2.574e-06  |   0.0 |  0.00
+Comm    | 5.4167e-05 | 0.00010938 | 0.00015338 |   0.0 |  0.00
+Output  | 0.00030885 | 0.00042099 | 0.00064497 |   0.0 |  0.02
+Modify  | 2.3988     | 2.3989     | 2.3989     |   0.0 | 99.96
+Other   |            | 0.0004276  |            |       |  0.02
+
+Nlocal:        166.667 ave         176 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 0 2
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/mdi/log.17Jun22.aimd.engine.mpi.1 b/examples/mdi/log.17Jun22.aimd.engine.mpi.1
new file mode 100644
index 0000000000..cb2e94c705
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.mpi.1
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.engine.mpi.4 b/examples/mdi/log.17Jun22.aimd.engine.mpi.4
new file mode 100644
index 0000000000..6d390106ce
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.mpi.4
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.engine.plugin.1 b/examples/mdi/log.17Jun22.aimd.engine.plugin.1
new file mode 100644
index 0000000000..cb2e94c705
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.plugin.1
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.engine.plugin.3 b/examples/mdi/log.17Jun22.aimd.engine.plugin.3
new file mode 100644
index 0000000000..cd227cffd0
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.plugin.3
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 3 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 3 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.engine.tcp.1 b/examples/mdi/log.17Jun22.aimd.engine.tcp.1
new file mode 100644
index 0000000000..9b1ae4a9e1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.tcp.1
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.aimd.engine.tcp.4 b/examples/mdi/log.17Jun22.aimd.engine.tcp.4
new file mode 100644
index 0000000000..7bca369d96
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.tcp.4
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1
new file mode 100644
index 0000000000..c0e8df8217
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1
@@ -0,0 +1,77 @@
+LAMMPS (2 Jun 2022)
+LAMMPS (2 Jun 2022)
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.000 seconds
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+Setting up Verlet run ...
+  Unit style    : lj
+  Current step  : 0
+  Time step     : 0.005
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : lj
+  Current step  : 0
+  Time step     : 0.005
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
+Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:00
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2
new file mode 100644
index 0000000000..7c839dc2d4
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2
@@ -0,0 +1,77 @@
+LAMMPS (2 Jun 2022)
+LAMMPS (2 Jun 2022)
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 2 MPI processor grid
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.000 seconds
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+Setting up Verlet run ...
+  Unit style    : lj
+  Current step  : 0
+  Time step     : 0.005
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : lj
+  Current step  : 0
+  Time step     : 0.005
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
+Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:00
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1
new file mode 100644
index 0000000000..6ae0d7b714
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1
@@ -0,0 +1,11 @@
+Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
+Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
+Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
+Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
+Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
+Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
+Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
+Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
+Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
+Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
+Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2
new file mode 100644
index 0000000000..6ae0d7b714
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2
@@ -0,0 +1,11 @@
+Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
+Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
+Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
+Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
+Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
+Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
+Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
+Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
+Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
+Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
+Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1
new file mode 100644
index 0000000000..2b9251e6fd
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1
@@ -0,0 +1,49 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+mdi             engine
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2
new file mode 100644
index 0000000000..cb46801dac
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2
@@ -0,0 +1,49 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 2 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.000 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+mdi             engine
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1
new file mode 100644
index 0000000000..a23fcbac53
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1
@@ -0,0 +1,49 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+mdi             engine
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2
new file mode 100644
index 0000000000..fab47d094f
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2
@@ -0,0 +1,49 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 2 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+mdi             engine
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1
new file mode 100644
index 0000000000..f365e18542
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1
@@ -0,0 +1,60 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.000 seconds
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3
new file mode 100644
index 0000000000..87501440b7
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3
@@ -0,0 +1,60 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1
new file mode 100644
index 0000000000..1dd64c4beb
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1
@@ -0,0 +1,60 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3
new file mode 100644
index 0000000000..2006741b75
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3
@@ -0,0 +1,60 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.sequence.engine.mpi.1 b/examples/mdi/log.17Jun22.sequence.engine.mpi.1
new file mode 100644
index 0000000000..78a5fe3cb6
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.mpi.1
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.sequence.engine.mpi.4 b/examples/mdi/log.17Jun22.sequence.engine.mpi.4
new file mode 100644
index 0000000000..856166696c
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.mpi.4
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.sequence.engine.plugin.1 b/examples/mdi/log.17Jun22.sequence.engine.plugin.1
new file mode 100644
index 0000000000..78a5fe3cb6
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.plugin.1
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.sequence.engine.plugin.3 b/examples/mdi/log.17Jun22.sequence.engine.plugin.3
new file mode 100644
index 0000000000..4cb140028a
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.plugin.3
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 1 by 3 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 3 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 3 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  3 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.sequence.engine.tcp.1 b/examples/mdi/log.17Jun22.sequence.engine.tcp.1
new file mode 100644
index 0000000000..78a5fe3cb6
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.tcp.1
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.sequence.engine.tcp.4 b/examples/mdi/log.17Jun22.sequence.engine.tcp.4
new file mode 100644
index 0000000000..856166696c
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.tcp.4
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.alone.1 b/examples/mdi/log.17Jun22.series.alone.1
new file mode 100644
index 0000000000..3e44a5c950
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.alone.1
@@ -0,0 +1,248 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  pair_style	lj/cut 2.5
+  pair_coeff	1 1 1.0 1.0 2.5
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  compute       1 all pressure NULL virial
+
+  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 2.729e-06 on 1 procs for 0 steps with 500 atoms
+
+109.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.729e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1956 ave        1956 max        1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          15687 ave       15687 max       15687 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15687
+Ave neighs/atom = 31.374
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.alone                 id type x y z fx fy fz modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  pair_style	lj/cut 2.5
+  pair_coeff	1 1 1.0 1.0 2.5
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  compute       1 all pressure NULL virial
+
+  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.135 | 3.135 | 3.135 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 1.434e-06 on 1 procs for 0 steps with 500 atoms
+
+139.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.434e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1956 ave        1956 max        1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          18734 ave       18734 max       18734 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18734
+Ave neighs/atom = 37.468
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.alone                 id type x y z fx fy fz modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  pair_style	lj/cut 2.5
+  pair_coeff	1 1 1.0 1.0 2.5
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  compute       1 all pressure NULL virial
+
+  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.134 | 3.134 | 3.134 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 1.483e-06 on 1 procs for 0 steps with 500 atoms
+
+134.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.483e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1956 ave        1956 max        1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          20023 ave       20023 max       20023 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 20023
+Ave neighs/atom = 40.046
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.alone                 id type x y z fx fy fz modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.mpi.1 b/examples/mdi/log.17Jun22.series.driver.mpi.1
new file mode 100644
index 0000000000..4b109f8724
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.mpi.1
@@ -0,0 +1,213 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+mdi             connect
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 1.919e-06 on 1 procs for 0 steps with 500 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.919e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 1.141e-06 on 1 procs for 0 steps with 500 atoms
+
+87.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.141e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.002 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 1.019e-06 on 1 procs for 0 steps with 500 atoms
+
+98.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.019e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.mpi.3 b/examples/mdi/log.17Jun22.series.driver.mpi.3
new file mode 100644
index 0000000000..9c042f4194
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.mpi.3
@@ -0,0 +1,213 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+mdi             connect
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 4.00933e-06 on 3 procs for 0 steps with 500 atoms
+
+91.5% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 4.009e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         177 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 1 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 3.11833e-06 on 3 procs for 0 steps with 500 atoms
+
+117.6% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.118e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         178 max         150 min
+Histogram: 1 0 0 0 0 0 0 1 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  3 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 2.85467e-06 on 3 procs for 0 steps with 500 atoms
+
+140.1% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.855e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         181 max         150 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.plugin.1 b/examples/mdi/log.17Jun22.series.driver.plugin.1
new file mode 100644
index 0000000000..13dd0f0f23
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.plugin.1
@@ -0,0 +1,212 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 2.359e-06 on 1 procs for 0 steps with 500 atoms
+
+127.2% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.359e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 1.468e-06 on 1 procs for 0 steps with 500 atoms
+
+204.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.468e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 1.378e-06 on 1 procs for 0 steps with 500 atoms
+
+145.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.378e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.plugin.3 b/examples/mdi/log.17Jun22.series.driver.plugin.3
new file mode 100644
index 0000000000..e32b35738f
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.plugin.3
@@ -0,0 +1,212 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 3.50867e-06 on 3 procs for 0 steps with 500 atoms
+
+114.0% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.509e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         177 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 1 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 3.225e-06 on 3 procs for 0 steps with 500 atoms
+
+82.7% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.225e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         178 max         150 min
+Histogram: 1 0 0 0 0 0 0 1 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  3 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 2.713e-06 on 3 procs for 0 steps with 500 atoms
+
+98.3% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.713e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         181 max         150 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.tcp.1 b/examples/mdi/log.17Jun22.series.driver.tcp.1
new file mode 100644
index 0000000000..852f08a622
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.tcp.1
@@ -0,0 +1,213 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+mdi             connect
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 3.017e-06 on 1 procs for 0 steps with 500 atoms
+
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.017e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 1.977e-06 on 1 procs for 0 steps with 500 atoms
+
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.977e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 2.042e-06 on 1 procs for 0 steps with 500 atoms
+
+97.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.042e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.tcp.3 b/examples/mdi/log.17Jun22.series.driver.tcp.3
new file mode 100644
index 0000000000..5b2395c275
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.tcp.3
@@ -0,0 +1,213 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+mdi             connect
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 9.08933e-06 on 3 procs for 0 steps with 500 atoms
+
+95.3% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.089e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         177 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 1 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 3.63567e-06 on 3 procs for 0 steps with 500 atoms
+
+100.9% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.636e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         178 max         150 min
+Histogram: 1 0 0 0 0 0 0 1 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  3 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 3.806e-06 on 3 procs for 0 steps with 500 atoms
+
+105.1% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.806e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         181 max         150 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.mpi.1 b/examples/mdi/log.17Jun22.series.engine.mpi.1
new file mode 100644
index 0000000000..f644edc8d1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.mpi.1
@@ -0,0 +1,58 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -5.200819       0             -5.200819      -4.5647906    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.0419499      0             -6.0419499     -4.2737827    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.mpi.4 b/examples/mdi/log.17Jun22.series.engine.mpi.4
new file mode 100644
index 0000000000..3561f4d232
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.mpi.4
@@ -0,0 +1,58 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -5.200819       0             -5.200819      -4.5647906    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.0419499      0             -6.0419499     -4.2737827    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.plugin.1 b/examples/mdi/log.17Jun22.series.engine.plugin.1
new file mode 100644
index 0000000000..322b40ad0e
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.plugin.1
@@ -0,0 +1,42 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.134 | 3.134 | 3.134 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.plugin.3 b/examples/mdi/log.17Jun22.series.engine.plugin.3
new file mode 100644
index 0000000000..861a422e6b
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.plugin.3
@@ -0,0 +1,42 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 3 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  3 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.105 | 3.107 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.tcp.1 b/examples/mdi/log.17Jun22.series.engine.tcp.1
new file mode 100644
index 0000000000..f644edc8d1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.tcp.1
@@ -0,0 +1,58 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -5.200819       0             -5.200819      -4.5647906    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.0419499      0             -6.0419499     -4.2737827    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.tcp.4 b/examples/mdi/log.17Jun22.series.engine.tcp.4
new file mode 100644
index 0000000000..3561f4d232
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.tcp.4
@@ -0,0 +1,58 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -5.200819       0             -5.200819      -4.5647906    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.0419499      0             -6.0419499     -4.2737827    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.alone.1 b/examples/mdi/log.17Jun22.snapshot.alone.1
new file mode 100644
index 0000000000..44c39554f6
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.alone.1
@@ -0,0 +1,82 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+compute         1 all pressure NULL virial
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.alone                 id type x y z fx fy fz
+dump_modify     1 sort id
+
+run             300
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.159268 on 1 procs for 300 steps with 500 atoms
+
+Performance: 813725.152 tau/day, 1883.623 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.10659    | 0.10659    | 0.10659    |   0.0 | 66.93
+Neigh   | 0.038637   | 0.038637   | 0.038637   |   0.0 | 24.26
+Comm    | 0.0053144  | 0.0053144  | 0.0053144  |   0.0 |  3.34
+Output  | 0.0048583  | 0.0048583  | 0.0048583  |   0.0 |  3.05
+Modify  | 0.002043   | 0.002043   | 0.002043   |   0.0 |  1.28
+Other   |            | 0.001821   |            |       |  1.14
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1898 ave        1898 max        1898 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          18744 ave       18744 max       18744 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.mpi.1 b/examples/mdi/log.17Jun22.snapshot.driver.mpi.1
new file mode 100644
index 0000000000..cf15f32e9b
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.mpi.1
@@ -0,0 +1,105 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+run             300 pre no post no every 100                 "print 'QM eng = $(f_2/atoms)'"                 "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.052449 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734575789
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.0497171 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7528640103266583949
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.0506296 on 1 procs for 100 steps with 500 atoms
+
+Performance: 853255.432 tau/day, 1975.128 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.032111   | 0.032111   | 0.032111   |   0.0 | 63.42
+Neigh   | 0.012403   | 0.012403   | 0.012403   |   0.0 | 24.50
+Comm    | 0.0016352  | 0.0016352  | 0.0016352  |   0.0 |  3.23
+Output  | 0.001556   | 0.001556   | 0.001556   |   0.0 |  3.07
+Modify  | 0.0023767  | 0.0023767  | 0.0023767  |   0.0 |  4.69
+Other   |            | 0.0005478  |            |       |  1.08
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1898 ave        1898 max        1898 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          18744 ave       18744 max       18744 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7527974697327088904
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.mpi.3 b/examples/mdi/log.17Jun22.snapshot.driver.mpi.3
new file mode 100644
index 0000000000..8382b128e1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.mpi.3
@@ -0,0 +1,105 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+run             300 pre no post no every 100                 "print 'QM eng = $(f_2/atoms)'"                 "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.0242313 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734558025
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566797761 -0.4802022860820577832 -0.33571704057970208623 -0.43928725961524273114
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.0269411 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.752864010326673494
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957305401171 -0.51524577748319133619 -0.27940441114042008364 -0.4210849900955495051
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.022648 on 3 procs for 100 steps with 500 atoms
+
+Performance: 1907449.463 tau/day, 4415.392 timesteps/s
+100.0% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0091419  | 0.010422   | 0.011089   |   0.9 | 46.02
+Neigh   | 0.0036491  | 0.0040749  | 0.0043554  |   0.5 | 17.99
+Comm    | 0.004713   | 0.0056035  | 0.0073471  |   1.6 | 24.74
+Output  | 0.00062782 | 0.00063348 | 0.00064461 |   0.0 |  2.80
+Modify  | 0.0013385  | 0.0013655  | 0.0013943  |   0.1 |  6.03
+Other   |            | 0.0005485  |            |       |  2.42
+
+Nlocal:        166.667 ave         175 max         157 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:        1254.33 ave        1264 max        1246 min
+Histogram: 1 0 0 1 0 0 0 0 0 1
+Neighs:           6248 ave        6632 max        5774 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.752797469732716884
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315521897798 -0.24280603320323970729 -0.42189158691169792448 -0.590619719350719663
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.plugin.1 b/examples/mdi/log.17Jun22.snapshot.driver.plugin.1
new file mode 100644
index 0000000000..4d140820c8
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.plugin.1
@@ -0,0 +1,118 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver.plugin                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.snapshot.engine                 extra "-log log.snapshot.engine.plugin"                 command """
+                run 300 pre no post no every 100
+                "print 'QM eng = $(f_2/atoms)'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                """
+
+                run 300 pre no post no every 100
+                "print 'QM eng = $(f_2/atoms)'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.0623265 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734575789
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.0498825 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7528640103266583949
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.050109 on 1 procs for 100 steps with 500 atoms
+
+Performance: 862120.560 tau/day, 1995.649 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.031747   | 0.031747   | 0.031747   |   0.0 | 63.36
+Neigh   | 0.012304   | 0.012304   | 0.012304   |   0.0 | 24.55
+Comm    | 0.0016113  | 0.0016113  | 0.0016113  |   0.0 |  3.22
+Output  | 0.0015529  | 0.0015529  | 0.0015529  |   0.0 |  3.10
+Modify  | 0.0023537  | 0.0023537  | 0.0023537  |   0.0 |  4.70
+Other   |            | 0.0005398  |            |       |  1.08
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1898 ave        1898 max        1898 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          18744 ave       18744 max       18744 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7527974697327088904
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.plugin.3 b/examples/mdi/log.17Jun22.snapshot.driver.plugin.3
new file mode 100644
index 0000000000..bb39f53598
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.plugin.3
@@ -0,0 +1,118 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver.plugin                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.snapshot.engine                 extra "-log log.snapshot.engine.plugin"                 command """
+                run 300 pre no post no every 100
+                "print 'QM eng = $(f_2/atoms)'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                """
+
+                run 300 pre no post no every 100
+                "print 'QM eng = $(f_2/atoms)'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.0245664 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734442562
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566498001 -0.48020228608205661747 -0.33571704057970125357 -0.43928725961523629184
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.0221302 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7528640103266690531
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957305301251 -0.51524577748319111414 -0.27940441114042025017 -0.42108499009554783976
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.0224519 on 3 procs for 100 steps with 500 atoms
+
+Performance: 1924114.069 tau/day, 4453.968 timesteps/s
+100.0% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0096043  | 0.010493   | 0.011044   |   0.6 | 46.74
+Neigh   | 0.0037658  | 0.0041299  | 0.004422   |   0.4 | 18.39
+Comm    | 0.0048946  | 0.0055617  | 0.0068824  |   1.3 | 24.77
+Output  | 0.00063471 | 0.00063884 | 0.00064691 |   0.0 |  2.85
+Modify  | 0.0010632  | 0.0010754  | 0.0010895  |   0.0 |  4.79
+Other   |            | 0.0005531  |            |       |  2.46
+
+Nlocal:        166.667 ave         175 max         157 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:        1254.33 ave        1264 max        1246 min
+Histogram: 1 0 0 1 0 0 0 0 0 1
+Neighs:           6248 ave        6632 max        5774 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7527974697327239895
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315521697958 -0.24280603320323956851 -0.42189158691169470483 -0.59061971935071611028
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.tcp.1 b/examples/mdi/log.17Jun22.snapshot.driver.tcp.1
new file mode 100644
index 0000000000..905e53e8e4
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.tcp.1
@@ -0,0 +1,105 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+run             300 pre no post no every 100                 "print 'QM eng = $(f_2/atoms)'"                 "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.276735 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734575789
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.276667 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7528640103266583949
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.278602 on 1 procs for 100 steps with 500 atoms
+
+Performance: 155060.058 tau/day, 358.935 timesteps/s
+26.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.049067   | 0.049067   | 0.049067   |   0.0 | 17.61
+Neigh   | 0.01894    | 0.01894    | 0.01894    |   0.0 |  6.80
+Comm    | 0.0026936  | 0.0026936  | 0.0026936  |   0.0 |  0.97
+Output  | 0.002919   | 0.002919   | 0.002919   |   0.0 |  1.05
+Modify  | 0.20406    | 0.20406    | 0.20406    |   0.0 | 73.24
+Other   |            | 0.0009253  |            |       |  0.33
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1898 ave        1898 max        1898 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          18744 ave       18744 max       18744 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7527974697327088904
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536
+Total wall time: 0:00:01
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.tcp.3 b/examples/mdi/log.17Jun22.snapshot.driver.tcp.3
new file mode 100644
index 0000000000..554c942b73
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.tcp.3
@@ -0,0 +1,105 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+run             300 pre no post no every 100                 "print 'QM eng = $(f_2/atoms)'"                 "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.271725 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734558025
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566797761 -0.4802022860820577832 -0.33571704057970208623 -0.43928725961524273114
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.275711 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.752864010326673494
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957305401171 -0.51524577748319133619 -0.27940441114042008364 -0.4210849900955495051
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.27674 on 3 procs for 100 steps with 500 atoms
+
+Performance: 156103.145 tau/day, 361.350 timesteps/s
+71.1% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0086137  | 0.01236    | 0.019756   |   4.7 |  4.47
+Neigh   | 0.003253   | 0.0047355  | 0.0075676  |   2.9 |  1.71
+Comm    | 0.0065383  | 0.016521   | 0.021738   |   5.5 |  5.97
+Output  | 0.0011823  | 0.0011972  | 0.0012111  |   0.0 |  0.43
+Modify  | 0.24066    | 0.24076    | 0.24093    |   0.0 | 87.00
+Other   |            | 0.001171   |            |       |  0.42
+
+Nlocal:        166.667 ave         175 max         157 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:        1254.33 ave        1264 max        1246 min
+Histogram: 1 0 0 1 0 0 0 0 0 1
+Neighs:           6248 ave        6632 max        5774 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.752797469732716884
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315521897798 -0.24280603320323970729 -0.42189158691169792448 -0.590619719350719663
+Total wall time: 0:00:01
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.mpi.1 b/examples/mdi/log.17Jun22.snapshot.engine.mpi.1
new file mode 100644
index 0000000000..1480d238f0
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.mpi.1
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.mpi.3 b/examples/mdi/log.17Jun22.snapshot.engine.mpi.3
new file mode 100644
index 0000000000..0be8b75f70
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.mpi.3
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.plugin.1 b/examples/mdi/log.17Jun22.snapshot.engine.plugin.1
new file mode 100644
index 0000000000..1480d238f0
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.plugin.1
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.plugin.3 b/examples/mdi/log.17Jun22.snapshot.engine.plugin.3
new file mode 100644
index 0000000000..d1344cccbd
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.plugin.3
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 3 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 3 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.tcp.1 b/examples/mdi/log.17Jun22.snapshot.engine.tcp.1
new file mode 100644
index 0000000000..4deaa0d0f1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.tcp.1
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:01
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.tcp.4 b/examples/mdi/log.17Jun22.snapshot.engine.tcp.4
new file mode 100644
index 0000000000..2af1319e58
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.tcp.4
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:01

From dac99e462ffb7891c15a59074d39c89b53a1a5d4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 13:04:25 -0400
Subject: [PATCH 388/585] update log files

---
 examples/snap/log.15Jun22.grid.snap.g++.1 | 46 +++++++++------------
 examples/snap/log.15Jun22.grid.snap.g++.4 | 48 +++++++++-------------
 examples/snap/log.15Jun22.grid.tri.g++.1  | 50 ++++++++++-------------
 examples/snap/log.15Jun22.grid.tri.g++.4  | 50 ++++++++++-------------
 4 files changed, 81 insertions(+), 113 deletions(-)

diff --git a/examples/snap/log.15Jun22.grid.snap.g++.1 b/examples/snap/log.15Jun22.grid.snap.g++.1
index 71b884d1b6..ec2026b16e 100644
--- a/examples/snap/log.15Jun22.grid.snap.g++.1
+++ b/examples/snap/log.15Jun22.grid.snap.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (28 Jul 2021)
+LAMMPS (2 Jun 2022)
+  using 1 OpenMP thread(s) per MPI task
 # Demonstrate calculation of SNAP bispectrum descriptors on a grid
 
 # CORRECTNESS: The two atom positions coincide with two of
@@ -27,17 +28,17 @@ boundary	p p p
 
 lattice		custom $a 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
 lattice		custom 3.316 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
-Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
+Lattice spacing in x,y,z = 3.316 3.316 3.316
 region		box block 0 ${nx} 0 ${ny} 0 ${nz}
 region		box block 0 1 0 ${ny} 0 ${nz}
 region		box block 0 1 0 1 0 ${nz}
 region		box block 0 1 0 1 0 1
 create_box	1 box
-Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3160000 3.3160000 3.3160000)
+Created orthogonal box = (0 0 0) to (3.316 3.316 3.316)
   1 by 1 by 1 MPI processor grid
 create_atoms	1 box
 Created 2 atoms
-  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3160000 3.3160000 3.3160000)
+  using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316)
   create_atoms CPU = 0.000 seconds
 
 mass 		1 180.88
@@ -105,14 +106,15 @@ dump 2 all custom 1000 dump.batom id x y z c_b[*]
 # run
 
 run		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 6.67637
   ghost atom cutoff = 6.67637
   binsize = 3.338185, bins = 1 1 1
-  4 neighbor lists, perpetual/occasional/extra = 1 3 0
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
   (1) pair zero, perpetual
       attributes: half, newton on
       pair build: half/bin/atomonly/newton
@@ -123,22 +125,12 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-  (3) compute sna/grid, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (4) compute sna/grid/local, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 8.384 | 8.384 | 8.384 Mbytes
-Step v_B5atom v_B5grid v_rmse_global 
-       0    1.0427295    1.0427295            0 
-Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms
+Per MPI rank memory allocation (min/avg/max) = 7.127 | 7.127 | 7.127 Mbytes
+   Step        v_B5atom       v_B5grid    v_rmse_global 
+         0   1.0427295      1.0427295      9.1551336e-16
+Loop time of 1.43e-06 on 1 procs for 0 steps with 2 atoms
 
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+139.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -148,19 +140,19 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1e-06      |            |       |100.00
+Other   |            | 1.43e-06   |            |       |100.00
 
-Nlocal:        2.00000 ave           2 max           2 min
+Nlocal:              2 ave           2 max           2 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        339.000 ave         339 max         339 min
+Nghost:            339 ave         339 max         339 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:        64.0000 ave          64 max          64 min
+Neighs:             64 ave          64 max          64 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:      128.000 ave         128 max         128 min
+FullNghs:          128 ave         128 max         128 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 128
-Ave neighs/atom = 64.000000
+Ave neighs/atom = 64
 Neighbor list builds = 0
 Dangerous builds = 0
 
diff --git a/examples/snap/log.15Jun22.grid.snap.g++.4 b/examples/snap/log.15Jun22.grid.snap.g++.4
index 80761fc395..5be17ada7d 100644
--- a/examples/snap/log.15Jun22.grid.snap.g++.4
+++ b/examples/snap/log.15Jun22.grid.snap.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (28 Jul 2021)
+LAMMPS (2 Jun 2022)
+  using 1 OpenMP thread(s) per MPI task
 # Demonstrate calculation of SNAP bispectrum descriptors on a grid
 
 # CORRECTNESS: The two atom positions coincide with two of
@@ -27,17 +28,17 @@ boundary	p p p
 
 lattice		custom $a 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
 lattice		custom 3.316 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
-Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
+Lattice spacing in x,y,z = 3.316 3.316 3.316
 region		box block 0 ${nx} 0 ${ny} 0 ${nz}
 region		box block 0 1 0 ${ny} 0 ${nz}
 region		box block 0 1 0 1 0 ${nz}
 region		box block 0 1 0 1 0 1
 create_box	1 box
-Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3160000 3.3160000 3.3160000)
+Created orthogonal box = (0 0 0) to (3.316 3.316 3.316)
   1 by 2 by 2 MPI processor grid
 create_atoms	1 box
 Created 2 atoms
-  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3160000 3.3160000 3.3160000)
+  using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316)
   create_atoms CPU = 0.001 seconds
 
 mass 		1 180.88
@@ -105,14 +106,15 @@ dump 2 all custom 1000 dump.batom id x y z c_b[*]
 # run
 
 run		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 6.67637
   ghost atom cutoff = 6.67637
   binsize = 3.338185, bins = 1 1 1
-  4 neighbor lists, perpetual/occasional/extra = 1 3 0
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
   (1) pair zero, perpetual
       attributes: half, newton on
       pair build: half/bin/atomonly/newton
@@ -123,23 +125,13 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-  (3) compute sna/grid, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (4) compute sna/grid/local, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
-Per MPI rank memory allocation (min/avg/max) = 7.381 | 7.889 | 8.397 Mbytes
-Step v_B5atom v_B5grid v_rmse_global 
-       0    1.0427295    1.0427295            0 
-Loop time of 1.5e-06 on 4 procs for 0 steps with 2 atoms
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+Per MPI rank memory allocation (min/avg/max) = 6.123 | 6.631 | 7.139 Mbytes
+   Step        v_B5atom       v_B5grid    v_rmse_global 
+         0   1.0427295      1.0427295      1.6316879e-15
+Loop time of 2.57125e-06 on 4 procs for 0 steps with 2 atoms
 
-83.3% CPU use with 4 MPI tasks x no OpenMP threads
+107.0% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -149,19 +141,19 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.5e-06    |            |       |100.00
+Other   |            | 2.571e-06  |            |       |100.00
 
-Nlocal:       0.500000 ave           1 max           0 min
+Nlocal:            0.5 ave           1 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:        274.500 ave         275 max         274 min
+Nghost:          274.5 ave         275 max         274 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:        16.0000 ave          40 max           0 min
+Neighs:             16 ave          40 max           0 min
 Histogram: 2 0 0 0 0 0 1 0 0 1
-FullNghs:      32.0000 ave          64 max           0 min
+FullNghs:           32 ave          64 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
 
 Total # of neighbors = 128
-Ave neighs/atom = 64.000000
+Ave neighs/atom = 64
 Neighbor list builds = 0
 Dangerous builds = 0
 
diff --git a/examples/snap/log.15Jun22.grid.tri.g++.1 b/examples/snap/log.15Jun22.grid.tri.g++.1
index c261154367..e26315235b 100644
--- a/examples/snap/log.15Jun22.grid.tri.g++.1
+++ b/examples/snap/log.15Jun22.grid.tri.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (28 Jul 2021)
+LAMMPS (2 Jun 2022)
+  using 1 OpenMP thread(s) per MPI task
 # Demonstrate calculation of SNAP bispectrum
 # descriptors on a grid for triclinic cell
 
@@ -51,7 +52,7 @@ boundary     	p p p
 
 lattice		custom $a 		a1 1 0 0 		a2 1 1 0  		a3 1 1 1 		basis 0 0 0 		basis 0.0 0.0 0.5 		spacing 1 1 1
 lattice		custom 3.316 		a1 1 0 0 		a2 1 1 0  		a3 1 1 1 		basis 0 0 0 		basis 0.0 0.0 0.5 		spacing 1 1 1
-Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
+Lattice spacing in x,y,z = 3.316 3.316 3.316
 
 box 		tilt large
 region		box prism 0 ${nx} 0 ${ny} 0 ${nz} ${ny} ${nz} ${nz}
@@ -62,13 +63,13 @@ region		box prism 0 3 0 2 0 1 2 ${nz} ${nz}
 region		box prism 0 3 0 2 0 1 2 1 ${nz}
 region		box prism 0 3 0 2 0 1 2 1 1
 create_box	1 box
-Created triclinic box = (0.0000000 0.0000000 0.0000000) to (9.9480000 6.6320000 3.3160000) with tilt (6.6320000 3.3160000 3.3160000)
-WARNING: Triclinic box skew is large (src/domain.cpp:219)
+Created triclinic box = (0 0 0) to (9.948 6.632 3.316) with tilt (6.632 3.316 3.316)
+WARNING: Triclinic box skew is large (src/domain.cpp:224)
   1 by 1 by 1 MPI processor grid
 create_atoms	1 box
 Created 12 atoms
-  using lattice units in triclinic box = (0.0000000 0.0000000 0.0000000) to (9.9480000 6.6320000 3.3160000) with tilt (6.6320000 3.3160000 3.3160000)
-  create_atoms CPU = 0.001 seconds
+  using lattice units in triclinic box = (0 0 0) to (9.948 6.632 3.316) with tilt (6.632 3.316 3.316)
+  create_atoms CPU = 0.000 seconds
 
 mass 		1 180.88
 
@@ -138,14 +139,15 @@ dump 2 all custom 1000 dump.batom.tri id x y z c_b[*]
 # run
 
 run		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 6.67637
   ghost atom cutoff = 6.67637
   binsize = 3.338185, bins = 6 3 1
-  4 neighbor lists, perpetual/occasional/extra = 1 3 0
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
   (1) pair zero, perpetual
       attributes: half, newton on
       pair build: half/bin/newton/tri
@@ -156,22 +158,12 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-  (3) compute sna/grid, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (4) compute sna/grid/local, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 8.435 | 8.435 | 8.435 Mbytes
-Step v_B5atom v_B5grid v_rmse_global 
-       0    1.0427295    1.0427295 7.2262471e-14 
-Loop time of 1e-06 on 1 procs for 0 steps with 12 atoms
+Per MPI rank memory allocation (min/avg/max) = 7.183 | 7.183 | 7.183 Mbytes
+   Step        v_B5atom       v_B5grid    v_rmse_global 
+         0   1.0427295      1.0427295      7.2262471e-14
+Loop time of 1.414e-06 on 1 procs for 0 steps with 12 atoms
 
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+70.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -181,19 +173,19 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1e-06      |            |       |100.00
+Other   |            | 1.414e-06  |            |       |100.00
 
-Nlocal:        12.0000 ave          12 max          12 min
+Nlocal:             12 ave          12 max          12 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        604.000 ave         604 max         604 min
+Nghost:            604 ave         604 max         604 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:        384.000 ave         384 max         384 min
+Neighs:            384 ave         384 max         384 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:      768.000 ave         768 max         768 min
+FullNghs:          768 ave         768 max         768 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 768
-Ave neighs/atom = 64.000000
+Ave neighs/atom = 64
 Neighbor list builds = 0
 Dangerous builds = 0
 
diff --git a/examples/snap/log.15Jun22.grid.tri.g++.4 b/examples/snap/log.15Jun22.grid.tri.g++.4
index bac7ecaa5a..cee3ce7f12 100644
--- a/examples/snap/log.15Jun22.grid.tri.g++.4
+++ b/examples/snap/log.15Jun22.grid.tri.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (28 Jul 2021)
+LAMMPS (2 Jun 2022)
+  using 1 OpenMP thread(s) per MPI task
 # Demonstrate calculation of SNAP bispectrum
 # descriptors on a grid for triclinic cell
 
@@ -51,7 +52,7 @@ boundary     	p p p
 
 lattice		custom $a 		a1 1 0 0 		a2 1 1 0  		a3 1 1 1 		basis 0 0 0 		basis 0.0 0.0 0.5 		spacing 1 1 1
 lattice		custom 3.316 		a1 1 0 0 		a2 1 1 0  		a3 1 1 1 		basis 0 0 0 		basis 0.0 0.0 0.5 		spacing 1 1 1
-Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
+Lattice spacing in x,y,z = 3.316 3.316 3.316
 
 box 		tilt large
 region		box prism 0 ${nx} 0 ${ny} 0 ${nz} ${ny} ${nz} ${nz}
@@ -62,13 +63,13 @@ region		box prism 0 3 0 2 0 1 2 ${nz} ${nz}
 region		box prism 0 3 0 2 0 1 2 1 ${nz}
 region		box prism 0 3 0 2 0 1 2 1 1
 create_box	1 box
-Created triclinic box = (0.0000000 0.0000000 0.0000000) to (9.9480000 6.6320000 3.3160000) with tilt (6.6320000 3.3160000 3.3160000)
-WARNING: Triclinic box skew is large (src/domain.cpp:219)
+Created triclinic box = (0 0 0) to (9.948 6.632 3.316) with tilt (6.632 3.316 3.316)
+WARNING: Triclinic box skew is large (src/domain.cpp:224)
   2 by 2 by 1 MPI processor grid
 create_atoms	1 box
 Created 12 atoms
-  using lattice units in triclinic box = (0.0000000 0.0000000 0.0000000) to (9.9480000 6.6320000 3.3160000) with tilt (6.6320000 3.3160000 3.3160000)
-  create_atoms CPU = 0.001 seconds
+  using lattice units in triclinic box = (0 0 0) to (9.948 6.632 3.316) with tilt (6.632 3.316 3.316)
+  create_atoms CPU = 0.000 seconds
 
 mass 		1 180.88
 
@@ -138,14 +139,15 @@ dump 2 all custom 1000 dump.batom.tri id x y z c_b[*]
 # run
 
 run		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 6.67637
   ghost atom cutoff = 6.67637
   binsize = 3.338185, bins = 6 3 1
-  4 neighbor lists, perpetual/occasional/extra = 1 3 0
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
   (1) pair zero, perpetual
       attributes: half, newton on
       pair build: half/bin/newton/tri
@@ -156,22 +158,12 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-  (3) compute sna/grid, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (4) compute sna/grid/local, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 8.405 | 8.405 | 8.405 Mbytes
-Step v_B5atom v_B5grid v_rmse_global 
-       0    1.0427295    1.0427295 2.1052124e-14 
-Loop time of 1.25e-06 on 4 procs for 0 steps with 12 atoms
+Per MPI rank memory allocation (min/avg/max) = 7.15 | 7.15 | 7.15 Mbytes
+   Step        v_B5atom       v_B5grid    v_rmse_global 
+         0   1.0427295      1.0427295      1.9367585e-14
+Loop time of 2.65825e-06 on 4 procs for 0 steps with 12 atoms
 
-140.0% CPU use with 4 MPI tasks x no OpenMP threads
+84.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -181,19 +173,19 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.25e-06   |            |       |100.00
+Other   |            | 2.658e-06  |            |       |100.00
 
-Nlocal:        3.00000 ave           4 max           2 min
+Nlocal:              3 ave           4 max           2 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:        459.000 ave         460 max         458 min
+Nghost:            459 ave         460 max         458 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:        96.0000 ave         128 max          64 min
+Neighs:             96 ave         128 max          64 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:      192.000 ave         256 max         128 min
+FullNghs:          192 ave         256 max         128 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
 
 Total # of neighbors = 768
-Ave neighs/atom = 64.000000
+Ave neighs/atom = 64
 Neighbor list builds = 0
 Dangerous builds = 0
 

From 378511345aefb7a6ac4de0ea29281f1b92a007eb Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 17 Jun 2022 11:06:22 -0600
Subject: [PATCH 389/585] pass ID list to create_atoms from MDI

---
 src/MDI/fix_mdi_qm.cpp |  1 +
 src/MDI/mdi_engine.cpp | 11 +++++++++--
 2 files changed, 10 insertions(+), 2 deletions(-)

diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index e819087844..38b7270651 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -316,6 +316,7 @@ void FixMDIQM::post_force(int vflag)
     fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force;
   }
 
+
   // optionally add forces to owned atoms
   // use atomID of local atoms to index into ordered buf3
 
diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp
index 6a58512cfa..3683e3f3c5 100644
--- a/src/MDI/mdi_engine.cpp
+++ b/src/MDI/mdi_engine.cpp
@@ -955,16 +955,23 @@ void MDIEngine::create_system()
   lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
 
   // invoke lib->create_atoms()
+  // create list of 1 to sys_natoms IDs
   // optionally set charges if specified by ">CHARGES"
 
+  tagint* sys_ids;
+  memory->create(sys_ids, sys_natoms, "mdi:sys_ids");
+  for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i+1;
+
   if (flag_velocities)
-    lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, sys_velocities, nullptr,
+    lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, sys_velocities, nullptr,
                         1);
   else
-    lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, nullptr, nullptr, 1);
+    lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, nullptr, nullptr, 1);
 
   if (flag_charges) lammps_scatter_atoms(lmp, (char *) "q", 1, 1, sys_charges);
 
+  memory->destroy(sys_ids);
+
   // new system
 
   update->ntimestep = 0;

From 5b9c4069e976edbcc0a7d45e20eec42c4a0f52d1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 13:25:29 -0400
Subject: [PATCH 390/585] make headers clang-format compatible and use override
 keywords

---
 src/ML-SNAP/compute_sna_grid.h       | 16 ++++++++--------
 src/ML-SNAP/compute_sna_grid_local.h | 16 ++++++++--------
 src/compute_grid.h                   | 11 +++++------
 src/compute_grid_local.h             | 11 +++++------
 4 files changed, 26 insertions(+), 28 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h
index 9bc3da8112..750f779a00 100644
--- a/src/ML-SNAP/compute_sna_grid.h
+++ b/src/ML-SNAP/compute_sna_grid.h
@@ -12,9 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #ifdef COMPUTE_CLASS
-
-ComputeStyle(sna/grid,ComputeSNAGrid)
-
+// clang-format off
+ComputeStyle(sna/grid,ComputeSNAGrid);
+// clang-format on
 #else
 
 #ifndef LMP_COMPUTE_SNA_GRID_H
@@ -27,11 +27,11 @@ namespace LAMMPS_NS {
 class ComputeSNAGrid : public ComputeGrid {
  public:
   ComputeSNAGrid(class LAMMPS *, int, char **);
-  ~ComputeSNAGrid();
-  void init();
-  void init_list(int, class NeighList *);
-  void compute_array();
-  double memory_usage();
+  ~ComputeSNAGrid() override;
+  void init() override;
+  void init_list(int, class NeighList *) override;
+  void compute_array() override;
+  double memory_usage() override;
 
  private:
   int ncoeff;
diff --git a/src/ML-SNAP/compute_sna_grid_local.h b/src/ML-SNAP/compute_sna_grid_local.h
index 69a2c528fc..c7678d049e 100644
--- a/src/ML-SNAP/compute_sna_grid_local.h
+++ b/src/ML-SNAP/compute_sna_grid_local.h
@@ -12,9 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #ifdef COMPUTE_CLASS
-
-ComputeStyle(sna/grid/local,ComputeSNAGridLocal)
-
+// clang-format off
+ComputeStyle(sna/grid/local,ComputeSNAGridLocal);
+// clang-format on
 #else
 
 #ifndef LMP_COMPUTE_SNA_GRID_LOCAL_H
@@ -27,11 +27,11 @@ namespace LAMMPS_NS {
 class ComputeSNAGridLocal : public ComputeGridLocal {
  public:
   ComputeSNAGridLocal(class LAMMPS *, int, char **);
-  ~ComputeSNAGridLocal();
-  void init();
-  void init_list(int, class NeighList *);
-  void compute_local();
-  double memory_usage();
+  ~ComputeSNAGridLocal() override;
+  void init() override;
+  void init_list(int, class NeighList *) override;
+  void compute_local() override;
+  double memory_usage() override;
 
  private:
   int ncoeff;
diff --git a/src/compute_grid.h b/src/compute_grid.h
index b0214b2b15..4264039cc8 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -22,12 +22,12 @@ class ComputeGrid : public Compute {
  public:
 
   ComputeGrid(class LAMMPS *, int, char **);
-  virtual ~ComputeGrid();
-  void init();
-  void setup();
-  virtual void compute_array() = 0;
+  ~ComputeGrid() override;
+  void init() override;
+  void setup() override;
+  void compute_array() override = 0;
 
-  double memory_usage();
+  double memory_usage() override;
 
  protected:
   int nx, ny, nz;                      // global grid dimensions
@@ -53,7 +53,6 @@ class ComputeGrid : public Compute {
   void assign_coords_all();                // assign coords for global grid
   void set_grid_global();              // set global grid
   void set_grid_local();               // set bounds for local grid
- private:
 };
 
 }
diff --git a/src/compute_grid_local.h b/src/compute_grid_local.h
index 5c5611250b..2989628d79 100644
--- a/src/compute_grid_local.h
+++ b/src/compute_grid_local.h
@@ -22,12 +22,12 @@ class ComputeGridLocal : public Compute {
  public:
 
   ComputeGridLocal(class LAMMPS *, int, char **);
-  virtual ~ComputeGridLocal();
-  void init();
-  void setup();
-  virtual void compute_local() = 0;
+  ~ComputeGridLocal() override;
+  void init() override;
+  void setup() override;
+  void compute_local() override = 0;
 
-  double memory_usage();
+  double memory_usage() override;
 
  protected:
   int nx, ny, nz;                      // global grid dimensions
@@ -51,7 +51,6 @@ class ComputeGridLocal : public Compute {
   void set_grid_global();              // set global grid
   void set_grid_local();               // set bounds for local grid
   void assign_coords();                // assign coords for grid
- private:
 };
 
 }

From d9646ee537d642f72e3de20b4c3cf26d94c44a3d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 13:25:40 -0400
Subject: [PATCH 391/585] remove dead code

---
 src/ML-SNAP/compute_sna_grid.cpp       | 1 -
 src/ML-SNAP/compute_sna_grid_local.cpp | 1 -
 2 files changed, 2 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 8247771493..5ea49469e2 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -255,7 +255,6 @@ void ComputeSNAGrid::compute_array()
         int ielem = 0;
         if (chemflag)
           ielem = map[itype];
-        const double radi = radelem[itype];
 
         // rij[][3] = displacements between atom I and those neighbors
         // inside = indices of neighbors of I within cutoff
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 70b5b362d8..614880043c 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -254,7 +254,6 @@ void ComputeSNAGridLocal::compute_local()
         int ielem = 0;
         if (chemflag)
           ielem = map[itype];
-        const double radi = radelem[itype];
 
         // rij[][3] = displacements between atom I and those neighbors
         // inside = indices of neighbors of I within cutoff

From 9fd6bde0ed8f5f1c040d67b2c0f8c3092e13db7a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 13:47:23 -0400
Subject: [PATCH 392/585] enable and apply clang-format

---
 src/ML-SNAP/compute_sna_grid.cpp       | 200 ++++++++++++-------------
 src/ML-SNAP/compute_sna_grid.h         |   2 +-
 src/ML-SNAP/compute_sna_grid_local.cpp | 193 +++++++++++-------------
 src/ML-SNAP/compute_sna_grid_local.h   |   2 +-
 src/compute_grid.cpp                   | 121 +++++++--------
 src/compute_grid.h                     |  47 +++---
 src/compute_grid_local.cpp             | 107 +++++++------
 src/compute_grid_local.h               |  43 +++---
 8 files changed, 337 insertions(+), 378 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 5ea49469e2..e182b16d64 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -11,22 +11,22 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "compute_grid.h"
 #include "compute_sna_grid.h"
-#include "sna.h"
+
 #include "atom.h"
-#include "update.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "modify.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "force.h"
+#include "neighbor.h"
 #include "pair.h"
-#include "domain.h"
-#include "comm.h"
-#include "memory.h"
-#include "error.h"
+#include "sna.h"
 #include "tokenizer.h"
+#include "update.h"
 
 #include <cmath>
 #include <cstring>
@@ -34,8 +34,7 @@
 using namespace LAMMPS_NS;
 
 ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
-  ComputeGrid(lmp, narg, arg), cutsq(nullptr),
-  radelem(nullptr), wjelem(nullptr)
+    ComputeGrid(lmp, narg, arg), cutsq(nullptr), radelem(nullptr), wjelem(nullptr)
 {
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
@@ -48,9 +47,9 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   narg -= nargbase;
 
   int ntypes = atom->ntypes;
-  int nargmin = 6+2*ntypes;
+  int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR,"Illegal compute sna/grid command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute sna/grid command");
 
   // default values
 
@@ -66,30 +65,28 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem,ntypes+1,"sna/grid:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem,ntypes+1,"sna/grid:wjelem");
+  memory->create(radelem, ntypes + 1, "sna/grid:radelem");    // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "sna/grid:wjelem");
 
   rcutfac = atof(arg[3]);
   rfac0 = atof(arg[4]);
   twojmax = atoi(arg[5]);
 
-  for(int i = 0; i < ntypes; i++)
-    radelem[i+1] = atof(arg[6+i]);
-  for(int i = 0; i < ntypes; i++)
-    wjelem[i+1] = atof(arg[6+ntypes+i]);
+  for (int i = 0; i < ntypes; i++) radelem[i + 1] = atof(arg[6 + i]);
+  for (int i = 0; i < ntypes; i++) wjelem[i + 1] = atof(arg[6 + ntypes + i]);
 
   // construct cutsq
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq,ntypes+1,ntypes+1,"sna/grid:cutsq");
-  for(int i = 1; i <= ntypes; i++) {
-    cut = 2.0*radelem[i]*rcutfac;
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/grid:cutsq");
+  for (int i = 1; i <= ntypes; i++) {
+    cut = 2.0 * radelem[i] * rcutfac;
     if (cut > cutmax) cutmax = cut;
-    cutsq[i][i] = cut*cut;
-    for(int j = i+1; j <= ntypes; j++) {
-      cut = (radelem[i]+radelem[j])*rcutfac;
-      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    cutsq[i][i] = cut * cut;
+    for (int j = i + 1; j <= ntypes; j++) {
+      cut = (radelem[i] + radelem[j]) * rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut * cut;
     }
   }
 
@@ -103,90 +100,81 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"rmin0") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid command");
-      rmin0 = atof(arg[iarg+1]);
+    if (strcmp(arg[iarg], "rmin0") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      rmin0 = atof(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid command");
-      switchflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      switchflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid command");
-      bzeroflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      bzeroflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid command");
-      quadraticflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      quadraticflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"chem") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid command");
+    } else if (strcmp(arg[iarg], "chem") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
       chemflag = 1;
-      memory->create(map,ntypes+1,"compute_sna_grid:map");
-      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      memory->create(map, ntypes + 1, "compute_sna_grid:map");
+      nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
-        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
-        if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR,"Illegal compute sna/grid command");
-        map[i+1] = jelem;
+        int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute sna/grid command");
+        map[i + 1] = jelem;
       }
-      iarg += 2+ntypes;
-    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid command");
-      bnormflag = atoi(arg[iarg+1]);
+      iarg += 2 + ntypes;
+    } else if (strcmp(arg[iarg], "bnormflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      bnormflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid command");
-      wselfallflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      wselfallflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid command");
-      switchinnerflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      switchinnerflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"sinner") == 0) {
+    } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute sna/grid command");
-      memory->create(sinnerelem,ntypes+1,"snap:sinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
-        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       sinnerflag = 1;
       iarg += ntypes;
-    } else if (strcmp(arg[iarg],"dinner") == 0) {
+    } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute sna/grid command");
-      memory->create(dinnerelem,ntypes+1,"snap:dinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
-        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
-    } else error->all(FLERR,"Illegal compute sna/grid command");
-
+    } else
+      error->all(FLERR, "Illegal compute sna/grid command");
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR,"Illegal compute sna/grid command: switchinnerflag = 1, missing sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute sna/grid command: switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR,"Illegal compute sna/grid command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute sna/grid command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
-  snaptr = new SNA(lmp, rfac0, twojmax,
-                   rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag,
-                   nelements, switchinnerflag);
+  snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
+                   wselfallflag, nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
   nvalues = ncoeff;
-  if (quadraticflag) nvalues += (ncoeff*(ncoeff+1))/2;
+  if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
   size_array_cols = size_array_cols_base + nvalues;
   array_flag = 1;
 }
@@ -209,9 +197,8 @@ void ComputeSNAGrid::init()
 {
   int count = 0;
   for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style,"sna/grid") == 0) count++;
-  if (count > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute sna/grid");
+    if (strcmp(modify->compute[i]->style, "sna/grid") == 0) count++;
+  if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute sna/grid");
   snaptr->init();
 }
 
@@ -230,9 +217,9 @@ void ComputeSNAGrid::compute_array()
 
   // compute sna for each gridpoint
 
-  double** const x = atom->x;
-  const int* const mask = atom->mask;
-  int * const type = atom->type;
+  double **const x = atom->x;
+  const int *const mask = atom->mask;
+  int *const type = atom->type;
   const int ntotal = atom->nlocal + atom->nghost;
 
   // insure rij, inside, and typej are of size jnum
@@ -243,7 +230,7 @@ void ComputeSNAGrid::compute_array()
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
         double xgrid[3];
-        const int igrid = iz*(nx*ny) + iy*nx + ix;
+        const int igrid = iz * (nx * ny) + iy * nx + ix;
         grid2x(igrid, xgrid);
         const double xtmp = xgrid[0];
         const double ytmp = xgrid[1];
@@ -253,8 +240,7 @@ void ComputeSNAGrid::compute_array()
 
         const int itype = 1;
         int ielem = 0;
-        if (chemflag)
-          ielem = map[itype];
+        if (chemflag) ielem = map[itype];
 
         // rij[][3] = displacements between atom I and those neighbors
         // inside = indices of neighbors of I within cutoff
@@ -270,11 +256,10 @@ void ComputeSNAGrid::compute_array()
           const double delx = xtmp - x[j][0];
           const double dely = ytmp - x[j][1];
           const double delz = ztmp - x[j][2];
-          const double rsq = delx*delx + dely*dely + delz*delz;
+          const double rsq = delx * delx + dely * dely + delz * delz;
           int jtype = type[j];
           int jelem = 0;
-          if (chemflag)
-            jelem = map[jtype];
+          if (chemflag) jelem = map[jtype];
 
           if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
             snaptr->rij[ninside][0] = delx;
@@ -282,7 +267,7 @@ void ComputeSNAGrid::compute_array()
             snaptr->rij[ninside][2] = delz;
             snaptr->inside[ninside] = j;
             snaptr->wj[ninside] = wjelem[jtype];
-            snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
+            snaptr->rcutij[ninside] = 2.0 * radelem[jtype] * rcutfac;
             if (switchinnerflag) {
               snaptr->sinnerij[ninside] = sinnerelem[jelem];
               snaptr->dinnerij[ninside] = dinnerelem[jelem];
@@ -299,7 +284,7 @@ void ComputeSNAGrid::compute_array()
         // linear contributions
 
         for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-          gridlocal[size_array_cols_base+icoeff][iz][iy][ix] = snaptr->blist[icoeff];
+          gridlocal[size_array_cols_base + icoeff][iz][iy][ix] = snaptr->blist[icoeff];
 
         // quadratic contributions
 
@@ -307,28 +292,28 @@ void ComputeSNAGrid::compute_array()
           int ncount = ncoeff;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
             double bveci = snaptr->blist[icoeff];
-            gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = 0.5*bveci*bveci;
-            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-              gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = bveci*snaptr->blist[jcoeff];
+            gridlocal[size_array_cols_base + ncount++][iz][iy][ix] = 0.5 * bveci * bveci;
+            for (int jcoeff = icoeff + 1; jcoeff < ncoeff; jcoeff++)
+              gridlocal[size_array_cols_base + ncount++][iz][iy][ix] =
+                  bveci * snaptr->blist[jcoeff];
           }
         }
       }
 
-  memset(&grid[0][0],0,size_array_rows*size_array_cols*sizeof(double));
+  memset(&grid[0][0], 0, size_array_rows * size_array_cols * sizeof(double));
 
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
-        const int igrid = iz*(nx*ny) + iy*nx + ix;
+        const int igrid = iz * (nx * ny) + iy * nx + ix;
         for (int j = 0; j < nvalues; j++)
           grid[igrid][size_array_cols_base + j] = gridlocal[size_array_cols_base + j][iz][iy][ix];
       }
-  MPI_Allreduce(&grid[0][0],&gridall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&grid[0][0], &gridall[0][0], size_array_rows * size_array_cols, MPI_DOUBLE, MPI_SUM,
+                world);
   assign_coords_all();
-
 }
 
-
 /* ----------------------------------------------------------------------
    memory usage
 ------------------------------------------------------------------------- */
@@ -336,9 +321,8 @@ void ComputeSNAGrid::compute_array()
 double ComputeSNAGrid::memory_usage()
 {
   double nbytes = snaptr->memory_usage();    // SNA object
-  int n = atom->ntypes+1;
-  nbytes += (double)n*sizeof(int);            // map
+  int n = atom->ntypes + 1;
+  nbytes += (double) n * sizeof(int);    // map
 
   return nbytes;
 }
-
diff --git a/src/ML-SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h
index 750f779a00..7eef027ef7 100644
--- a/src/ML-SNAP/compute_sna_grid.h
+++ b/src/ML-SNAP/compute_sna_grid.h
@@ -50,7 +50,7 @@ class ComputeSNAGrid : public ComputeGrid {
   int quadraticflag;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 614880043c..7359acacbf 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -11,22 +11,22 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "compute_grid_local.h"
 #include "compute_sna_grid_local.h"
-#include "sna.h"
+
 #include "atom.h"
-#include "update.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "modify.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "force.h"
+#include "neighbor.h"
 #include "pair.h"
-#include "domain.h"
-#include "comm.h"
-#include "memory.h"
-#include "error.h"
+#include "sna.h"
 #include "tokenizer.h"
+#include "update.h"
 
 #include <cmath>
 #include <cstring>
@@ -34,8 +34,7 @@
 using namespace LAMMPS_NS;
 
 ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
-  ComputeGridLocal(lmp, narg, arg), cutsq(nullptr),
-  radelem(nullptr), wjelem(nullptr)
+    ComputeGridLocal(lmp, narg, arg), cutsq(nullptr), radelem(nullptr), wjelem(nullptr)
 {
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
@@ -48,9 +47,9 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   narg -= nargbase;
 
   int ntypes = atom->ntypes;
-  int nargmin = 6+2*ntypes;
+  int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR,"Illegal compute sna/grid/local command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute sna/grid/local command");
 
   // default values
 
@@ -71,30 +70,29 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem,ntypes+1,"sna/grid/local:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem,ntypes+1,"sna/grid/local:wjelem");
+  memory->create(radelem, ntypes + 1,
+                 "sna/grid/local:radelem");    // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "sna/grid/local:wjelem");
 
   rcutfac = atof(arg[3]);
   rfac0 = atof(arg[4]);
   twojmax = atoi(arg[5]);
 
-  for(int i = 0; i < ntypes; i++)
-    radelem[i+1] = atof(arg[6+i]);
-  for(int i = 0; i < ntypes; i++)
-    wjelem[i+1] = atof(arg[6+ntypes+i]);
+  for (int i = 0; i < ntypes; i++) radelem[i + 1] = atof(arg[6 + i]);
+  for (int i = 0; i < ntypes; i++) wjelem[i + 1] = atof(arg[6 + ntypes + i]);
 
   // construct cutsq
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq,ntypes+1,ntypes+1,"sna/grid/local:cutsq");
-  for(int i = 1; i <= ntypes; i++) {
-    cut = 2.0*radelem[i]*rcutfac;
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/grid/local:cutsq");
+  for (int i = 1; i <= ntypes; i++) {
+    cut = 2.0 * radelem[i] * rcutfac;
     if (cut > cutmax) cutmax = cut;
-    cutsq[i][i] = cut*cut;
-    for(int j = i+1; j <= ntypes; j++) {
-      cut = (radelem[i]+radelem[j])*rcutfac;
-      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    cutsq[i][i] = cut * cut;
+    for (int j = i + 1; j <= ntypes; j++) {
+      cut = (radelem[i] + radelem[j]) * rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut * cut;
     }
   }
 
@@ -103,90 +101,82 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"rmin0") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid/local command");
-      rmin0 = atof(arg[iarg+1]);
+    if (strcmp(arg[iarg], "rmin0") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      rmin0 = atof(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid/local command");
-      switchflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      switchflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid/local command");
-      bzeroflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      bzeroflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid/local command");
-      quadraticflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      quadraticflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"chem") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid/local command");
+    } else if (strcmp(arg[iarg], "chem") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
       chemflag = 1;
-      memory->create(map,ntypes+1,"compute_sna_grid_local:map");
-      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      memory->create(map, ntypes + 1, "compute_sna_grid_local:map");
+      nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
-        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
+        int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
         if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR,"Illegal compute sna/grid/local command");
-        map[i+1] = jelem;
+          error->all(FLERR, "Illegal compute sna/grid/local command");
+        map[i + 1] = jelem;
       }
-      iarg += 2+ntypes;
-    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid/local command");
-      bnormflag = atoi(arg[iarg+1]);
+      iarg += 2 + ntypes;
+    } else if (strcmp(arg[iarg], "bnormflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      bnormflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid/local command");
-      wselfallflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      wselfallflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/grid/local command");
-      switchinnerflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      switchinnerflag = atoi(arg[iarg + 1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"sinner") == 0) {
+    } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute sna/grid/local command");
-      memory->create(sinnerelem,ntypes+1,"snap:sinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
-        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       sinnerflag = 1;
       iarg += ntypes;
-    } else if (strcmp(arg[iarg],"dinner") == 0) {
+    } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute sna/grid/local command");
-      memory->create(dinnerelem,ntypes+1,"snap:dinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
-        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
-    } else error->all(FLERR,"Illegal compute sna/grid/local command");
-
+    } else
+      error->all(FLERR, "Illegal compute sna/grid/local command");
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR,"Illegal compute sna/grid/local command: switchinnerflag = 1, missing sinner/dinner keyword");
+    error->all(FLERR,
+               "Illegal compute sna/grid/local command: switchinnerflag = 1, missing sinner/dinner "
+               "keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR,"Illegal compute sna/grid/local command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+    error->all(FLERR,
+               "Illegal compute sna/grid/local command: switchinnerflag = 0, unexpected "
+               "sinner/dinner keyword");
 
-  snaptr = new SNA(lmp, rfac0, twojmax,
-                   rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag,
-                   nelements, switchinnerflag);
+  snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
+                   wselfallflag, nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
   nvalues = ncoeff;
-  if (quadraticflag) nvalues += (ncoeff*(ncoeff+1))/2;
+  if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
   size_local_cols = size_local_cols_base + nvalues;
 }
 
@@ -208,9 +198,8 @@ void ComputeSNAGridLocal::init()
 {
   int count = 0;
   for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style,"sna/grid/local") == 0) count++;
-  if (count > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute sna/grid/local");
+    if (strcmp(modify->compute[i]->style, "sna/grid/local") == 0) count++;
+  if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute sna/grid/local");
   snaptr->init();
 }
 
@@ -229,9 +218,9 @@ void ComputeSNAGridLocal::compute_local()
 
   // compute sna for each gridpoint
 
-  double** const x = atom->x;
-  const int* const mask = atom->mask;
-  int * const type = atom->type;
+  double **const x = atom->x;
+  const int *const mask = atom->mask;
+  int *const type = atom->type;
   const int ntotal = atom->nlocal + atom->nghost;
 
   // insure rij, inside, and typej are of size jnum
@@ -252,8 +241,7 @@ void ComputeSNAGridLocal::compute_local()
 
         const int itype = 1;
         int ielem = 0;
-        if (chemflag)
-          ielem = map[itype];
+        if (chemflag) ielem = map[itype];
 
         // rij[][3] = displacements between atom I and those neighbors
         // inside = indices of neighbors of I within cutoff
@@ -269,23 +257,23 @@ void ComputeSNAGridLocal::compute_local()
           const double delx = xtmp - x[j][0];
           const double dely = ytmp - x[j][1];
           const double delz = ztmp - x[j][2];
-          const double rsq = delx*delx + dely*dely + delz*delz;
+          const double rsq = delx * delx + dely * dely + delz * delz;
           int jtype = type[j];
           int jelem = 0;
-          if (chemflag)
-            jelem = map[jtype];
+          if (chemflag) jelem = map[jtype];
           if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
             snaptr->rij[ninside][0] = delx;
             snaptr->rij[ninside][1] = dely;
             snaptr->rij[ninside][2] = delz;
             snaptr->inside[ninside] = j;
             snaptr->wj[ninside] = wjelem[jtype];
-            snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
+            snaptr->rcutij[ninside] = 2.0 * radelem[jtype] * rcutfac;
             if (switchinnerflag) {
               snaptr->sinnerij[ninside] = sinnerelem[jelem];
               snaptr->dinnerij[ninside] = dinnerelem[jelem];
             }
-            if (chemflag) snaptr->element[ninside] = jelem; // element index for multi-element snap
+            if (chemflag)
+              snaptr->element[ninside] = jelem;    // element index for multi-element snap
             ninside++;
           }
         }
@@ -297,7 +285,7 @@ void ComputeSNAGridLocal::compute_local()
         // linear contributions
 
         for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-            alocal[igrid][size_local_cols_base+icoeff] = snaptr->blist[icoeff];
+          alocal[igrid][size_local_cols_base + icoeff] = snaptr->blist[icoeff];
 
         // quadratic contributions
 
@@ -305,17 +293,15 @@ void ComputeSNAGridLocal::compute_local()
           int ncount = ncoeff;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
             double bveci = snaptr->blist[icoeff];
-              alocal[igrid][size_local_cols_base+ncount++] = 0.5*bveci*bveci;
-            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-              alocal[igrid][size_local_cols_base+ncount++] =
-                bveci*snaptr->blist[jcoeff];
+            alocal[igrid][size_local_cols_base + ncount++] = 0.5 * bveci * bveci;
+            for (int jcoeff = icoeff + 1; jcoeff < ncoeff; jcoeff++)
+              alocal[igrid][size_local_cols_base + ncount++] = bveci * snaptr->blist[jcoeff];
           }
         }
         igrid++;
       }
 }
 
-
 /* ----------------------------------------------------------------------
    memory usage
 ------------------------------------------------------------------------- */
@@ -323,9 +309,8 @@ void ComputeSNAGridLocal::compute_local()
 double ComputeSNAGridLocal::memory_usage()
 {
   double nbytes = snaptr->memory_usage();    // SNA object
-  int n = atom->ntypes+1;
-  nbytes += (double)n*sizeof(int);           // map
+  int n = atom->ntypes + 1;
+  nbytes += (double) n * sizeof(int);    // map
 
   return nbytes;
 }
-
diff --git a/src/ML-SNAP/compute_sna_grid_local.h b/src/ML-SNAP/compute_sna_grid_local.h
index c7678d049e..760d0de8cc 100644
--- a/src/ML-SNAP/compute_sna_grid_local.h
+++ b/src/ML-SNAP/compute_sna_grid_local.h
@@ -50,7 +50,7 @@ class ComputeSNAGridLocal : public ComputeGridLocal {
   int quadraticflag;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 60c9987cbc..0a8ba5a697 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -12,25 +12,26 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_grid.h"
-#include <mpi.h>
-#include <cstring>
+
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
+#include "comm.h"
 #include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "memory.h"
-#include "error.h"
-#include "comm.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
 ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), grid(nullptr), gridall(nullptr), gridlocal(nullptr)
+    Compute(lmp, narg, arg), grid(nullptr), gridall(nullptr), gridlocal(nullptr)
 {
-  if (narg < 6) error->all(FLERR,"Illegal compute grid command");
+  if (narg < 6) error->all(FLERR, "Illegal compute grid command");
 
   array_flag = 1;
   size_array_cols = 0;
@@ -39,19 +40,19 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg0 = 3;
   int iarg = iarg0;
-  if (strcmp(arg[iarg],"grid") == 0) {
-    if (iarg+4 > narg) error->all(FLERR,"Illegal compute grid command");
-    nx = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-    ny = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-    nz = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
-    if (nx <= 0 || ny <= 0 || nz <= 0)
-      error->all(FLERR,"All grid dimensions must be positive");
+  if (strcmp(arg[iarg], "grid") == 0) {
+    if (iarg + 4 > narg) error->all(FLERR, "Illegal compute grid command");
+    nx = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+    ny = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
+    nz = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
+    if (nx <= 0 || ny <= 0 || nz <= 0) error->all(FLERR, "All grid dimensions must be positive");
     iarg += 4;
-  } else error->all(FLERR,"Illegal compute grid command");
+  } else
+    error->all(FLERR, "Illegal compute grid command");
 
   nargbase = iarg - iarg0;
 
-  size_array_rows = nx*ny*nz;
+  size_array_rows = nx * ny * nz;
   size_array_cols_base = 3;
   gridlocal_allocated = 0;
 }
@@ -65,9 +66,7 @@ ComputeGrid::~ComputeGrid()
 
 /* ---------------------------------------------------------------------- */
 
-void ComputeGrid::init()
-{
-}
+void ComputeGrid::init() {}
 
 /* ---------------------------------------------------------------------- */
 
@@ -85,18 +84,17 @@ void ComputeGrid::setup()
 
 void ComputeGrid::grid2x(int igrid, double *x)
 {
-  int iz = igrid / (nx*ny);
-  igrid -= iz * (nx*ny);
+  int iz = igrid / (nx * ny);
+  igrid -= iz * (nx * ny);
   int iy = igrid / nx;
   igrid -= iy * nx;
   int ix = igrid;
 
-  x[0] = ix*delx;
-  x[1] = iy*dely;
-  x[2] = iz*delz;
+  x[0] = ix * delx;
+  x[1] = iy * dely;
+  x[2] = iz * delz;
 
   if (triclinic) domain->lamda2x(x, x);
-
 }
 
 /* ----------------------------------------------------------------------
@@ -107,7 +105,7 @@ void ComputeGrid::assign_coords_all()
 {
   double x[3];
   for (int igrid = 0; igrid < size_array_rows; igrid++) {
-    grid2x(igrid,x);
+    grid2x(igrid, x);
     gridall[igrid][0] = x[0];
     gridall[igrid][1] = x[1];
     gridall[igrid][2] = x[2];
@@ -122,18 +120,17 @@ void ComputeGrid::allocate()
 {
   // allocate arrays
 
-  printf("In allocate() %d %d \n", size_array_rows,size_array_cols);
-  memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
-  memory->create(gridall,size_array_rows,size_array_cols,"grid:gridall");
+  printf("In allocate() %d %d \n", size_array_rows, size_array_cols);
+  memory->create(grid, size_array_rows, size_array_cols, "grid:grid");
+  memory->create(gridall, size_array_rows, size_array_cols, "grid:gridall");
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
-    memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
-                            nxlo,nxhi,"grid:gridlocal");
+    memory->create4d_offset(gridlocal, size_array_cols, nzlo, nzhi, nylo, nyhi, nxlo, nxhi,
+                            "grid:gridlocal");
   }
   array = gridall;
 }
 
-
 /* ----------------------------------------------------------------------
    free arrays
 ------------------------------------------------------------------------- */
@@ -144,19 +141,18 @@ void ComputeGrid::deallocate()
   memory->destroy(gridall);
   if (gridlocal_allocated) {
     gridlocal_allocated = 0;
-    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
+    memory->destroy4d_offset(gridlocal, nzlo, nylo, nxlo);
   }
   array = nullptr;
 }
 
-
 /* ----------------------------------------------------------------------
    set global grid
 ------------------------------------------------------------------------- */
 
 void ComputeGrid::set_grid_global()
 {
- // calculate grid layout
+  // calculate grid layout
 
   triclinic = domain->triclinic;
 
@@ -176,13 +172,13 @@ void ComputeGrid::set_grid_global()
   double yprd = prd[1];
   double zprd = prd[2];
 
-  delxinv = nx/xprd;
-  delyinv = ny/yprd;
-  delzinv = nz/zprd;
+  delxinv = nx / xprd;
+  delyinv = ny / yprd;
+  delzinv = nz / zprd;
 
-  delx = 1.0/delxinv;
-  dely = 1.0/delyinv;
-  delz = 1.0/delzinv;
+  delx = 1.0 / delxinv;
+  dely = 1.0 / delyinv;
+  delz = 1.0 / delzinv;
 }
 
 /* ----------------------------------------------------------------------
@@ -202,15 +198,15 @@ void ComputeGrid::set_grid_local()
   //   the 2 equality if tests insure a consistent decision
   //   as to which proc owns it
 
-  double xfraclo,xfrachi,yfraclo,yfrachi,zfraclo,zfrachi;
+  double xfraclo, xfrachi, yfraclo, yfrachi, zfraclo, zfrachi;
 
   if (comm->layout != Comm::LAYOUT_TILED) {
     xfraclo = comm->xsplit[comm->myloc[0]];
-    xfrachi = comm->xsplit[comm->myloc[0]+1];
+    xfrachi = comm->xsplit[comm->myloc[0] + 1];
     yfraclo = comm->ysplit[comm->myloc[1]];
-    yfrachi = comm->ysplit[comm->myloc[1]+1];
+    yfrachi = comm->ysplit[comm->myloc[1] + 1];
     zfraclo = comm->zsplit[comm->myloc[2]];
-    zfrachi = comm->zsplit[comm->myloc[2]+1];
+    zfrachi = comm->zsplit[comm->myloc[2] + 1];
   } else {
     xfraclo = comm->mysplit[0][0];
     xfrachi = comm->mysplit[0][1];
@@ -220,23 +216,22 @@ void ComputeGrid::set_grid_local()
     zfrachi = comm->mysplit[2][1];
   }
 
-  nxlo = static_cast<int> (xfraclo * nx);
-  if (1.0*nxlo != xfraclo*nx) nxlo++;
-  nxhi = static_cast<int> (xfrachi * nx);
-  if (1.0*nxhi == xfrachi*nx) nxhi--;
+  nxlo = static_cast<int>(xfraclo * nx);
+  if (1.0 * nxlo != xfraclo * nx) nxlo++;
+  nxhi = static_cast<int>(xfrachi * nx);
+  if (1.0 * nxhi == xfrachi * nx) nxhi--;
 
-  nylo = static_cast<int> (yfraclo * ny);
-  if (1.0*nylo != yfraclo*ny) nylo++;
-  nyhi = static_cast<int> (yfrachi * ny);
-  if (1.0*nyhi == yfrachi*ny) nyhi--;
+  nylo = static_cast<int>(yfraclo * ny);
+  if (1.0 * nylo != yfraclo * ny) nylo++;
+  nyhi = static_cast<int>(yfrachi * ny);
+  if (1.0 * nyhi == yfrachi * ny) nyhi--;
 
-  nzlo = static_cast<int> (zfraclo * nz);
-  if (1.0*nzlo != zfraclo*nz) nzlo++;
-  nzhi = static_cast<int> (zfrachi * nz);
-  if (1.0*nzhi == zfrachi*nz) nzhi--;
+  nzlo = static_cast<int>(zfraclo * nz);
+  if (1.0 * nzlo != zfraclo * nz) nzlo++;
+  nzhi = static_cast<int>(zfrachi * nz);
+  if (1.0 * nzhi == zfrachi * nz) nzhi--;
 
   ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
-
 }
 
 /* ----------------------------------------------------------------------
@@ -245,10 +240,8 @@ void ComputeGrid::set_grid_local()
 
 double ComputeGrid::memory_usage()
 {
-  double nbytes = size_array_rows*size_array_cols *
-    sizeof(double);                                    // grid
-  nbytes += size_array_rows*size_array_cols *
-    sizeof(double);                                    // gridall
-  nbytes += size_array_cols*ngridlocal*sizeof(double); // gridlocal
+  double nbytes = size_array_rows * size_array_cols * sizeof(double);    // grid
+  nbytes += size_array_rows * size_array_cols * sizeof(double);          // gridall
+  nbytes += size_array_cols * ngridlocal * sizeof(double);               // gridlocal
   return nbytes;
 }
diff --git a/src/compute_grid.h b/src/compute_grid.h
index 4264039cc8..96338a035d 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -20,7 +20,6 @@ namespace LAMMPS_NS {
 
 class ComputeGrid : public Compute {
  public:
-
   ComputeGrid(class LAMMPS *, int, char **);
   ~ComputeGrid() override;
   void init() override;
@@ -30,31 +29,31 @@ class ComputeGrid : public Compute {
   double memory_usage() override;
 
  protected:
-  int nx, ny, nz;                      // global grid dimensions
-  int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
-  int ngridlocal;                      // number of local grid points
-  int nvalues;                         // number of values per grid point
-  double **grid;                       // global grid
-  double **gridall;                    // global grid summed over procs
-  double ****gridlocal;                // local grid
-  int triclinic;                       // triclinic flag
-  double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)
-  double *sublo, *subhi;               // subdomain info (units real/ortho or reduced/tri)
-  double delxinv,delyinv,delzinv;      // inverse grid spacing
-  double delx,dely,delz;               // grid spacing
-  int nargbase;                        // number of base class args
-  double cutmax;                       // largest cutoff distance
-  int size_array_cols_base;            // number of columns used for coords, etc.
-  int gridlocal_allocated;             // shows if gridlocal allocated
+  int nx, ny, nz;                            // global grid dimensions
+  int nxlo, nxhi, nylo, nyhi, nzlo, nzhi;    // local grid bounds, inclusive
+  int ngridlocal;                            // number of local grid points
+  int nvalues;                               // number of values per grid point
+  double **grid;                             // global grid
+  double **gridall;                          // global grid summed over procs
+  double ****gridlocal;                      // local grid
+  int triclinic;                             // triclinic flag
+  double *boxlo, *prd;                       // box info (units real/ortho or reduced/tri)
+  double *sublo, *subhi;                     // subdomain info (units real/ortho or reduced/tri)
+  double delxinv, delyinv, delzinv;          // inverse grid spacing
+  double delx, dely, delz;                   // grid spacing
+  int nargbase;                              // number of base class args
+  double cutmax;                             // largest cutoff distance
+  int size_array_cols_base;                  // number of columns used for coords, etc.
+  int gridlocal_allocated;                   // shows if gridlocal allocated
 
-  void allocate();                     // create arrays
-  void deallocate();                   // free arrays
-  void grid2x(int, double*);           // convert grid point to coord
-  void assign_coords_all();                // assign coords for global grid
-  void set_grid_global();              // set global grid
-  void set_grid_local();               // set bounds for local grid
+  void allocate();               // create arrays
+  void deallocate();             // free arrays
+  void grid2x(int, double *);    // convert grid point to coord
+  void assign_coords_all();      // assign coords for global grid
+  void set_grid_global();        // set global grid
+  void set_grid_local();         // set bounds for local grid
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index e30d06fe45..5f341680bd 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -12,29 +12,30 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_grid_local.h"
-#include <mpi.h>
-#include <cstring>
+
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
+#include "comm.h"
 #include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "memory.h"
-#include "error.h"
-#include "comm.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cstring>
 
 // For the subdomain test below; grid-points and subdomain boundaries
 // sometimes differ by minimal amounts (in the order of 2e-17).
-#define EPSILON 1.0e-10
+static constexpr double EPSILON = 1.0e-10;
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
 ComputeGridLocal::ComputeGridLocal(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), alocal(nullptr)
+    Compute(lmp, narg, arg), alocal(nullptr)
 {
-  if (narg < 6) error->all(FLERR,"Illegal compute grid/local command");
+  if (narg < 6) error->all(FLERR, "Illegal compute grid/local command");
 
   local_flag = 1;
   size_local_cols = 0;
@@ -43,15 +44,16 @@ ComputeGridLocal::ComputeGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg0 = 3;
   int iarg = iarg0;
-  if (strcmp(arg[iarg],"grid") == 0) {
-    if (iarg+4 > narg) error->all(FLERR,"Illegal compute grid/local command");
-    nx = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-    ny = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-    nz = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
+  if (strcmp(arg[iarg], "grid") == 0) {
+    if (iarg + 4 > narg) error->all(FLERR, "Illegal compute grid/local command");
+    nx = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+    ny = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
+    nz = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
     if (nx <= 0 || ny <= 0 || nz <= 0)
-      error->all(FLERR,"All grid/local dimensions must be positive");
+      error->all(FLERR, "All grid/local dimensions must be positive");
     iarg += 4;
-  } else error->all(FLERR,"Illegal compute grid/local command");
+  } else
+    error->all(FLERR, "Illegal compute grid/local command");
 
   nargbase = iarg - iarg0;
 
@@ -68,9 +70,7 @@ ComputeGridLocal::~ComputeGridLocal()
 
 /* ---------------------------------------------------------------------- */
 
-void ComputeGridLocal::init()
-{
-}
+void ComputeGridLocal::init() {}
 
 /* ---------------------------------------------------------------------- */
 
@@ -89,9 +89,9 @@ void ComputeGridLocal::setup()
 
 void ComputeGridLocal::grid2x(int ix, int iy, int iz, double *x)
 {
-  x[0] = ix*delx;
-  x[1] = iy*dely;
-  x[2] = iz*delz;
+  x[0] = ix * delx;
+  x[1] = iy * dely;
+  x[2] = iz * delz;
 
   if (triclinic) domain->lamda2x(x, x);
 }
@@ -103,12 +103,11 @@ void ComputeGridLocal::grid2x(int ix, int iy, int iz, double *x)
 
 void ComputeGridLocal::grid2lamda(int ix, int iy, int iz, double *x)
 {
-    x[0] = ix*delx;
-    x[1] = iy*dely;
-    x[2] = iz*delz;
+  x[0] = ix * delx;
+  x[1] = iy * dely;
+  x[2] = iz * delz;
 }
 
-
 /* ----------------------------------------------------------------------
    create arrays
 ------------------------------------------------------------------------- */
@@ -141,7 +140,7 @@ void ComputeGridLocal::deallocate()
 
 void ComputeGridLocal::set_grid_global()
 {
- // calculate grid layout
+  // calculate grid layout
 
   triclinic = domain->triclinic;
 
@@ -161,13 +160,13 @@ void ComputeGridLocal::set_grid_global()
   double yprd = prd[1];
   double zprd = prd[2];
 
-  delxinv = nx/xprd;
-  delyinv = ny/yprd;
-  delzinv = nz/zprd;
+  delxinv = nx / xprd;
+  delyinv = ny / yprd;
+  delzinv = nz / zprd;
 
-  delx = 1.0/delxinv;
-  dely = 1.0/delyinv;
-  delz = 1.0/delzinv;
+  delx = 1.0 / delxinv;
+  dely = 1.0 / delyinv;
+  delz = 1.0 / delzinv;
 }
 
 /* ----------------------------------------------------------------------
@@ -187,15 +186,15 @@ void ComputeGridLocal::set_grid_local()
   //   the 2 equality if tests insure a consistent decision
   //   as to which proc owns it
 
-  double xfraclo,xfrachi,yfraclo,yfrachi,zfraclo,zfrachi;
+  double xfraclo, xfrachi, yfraclo, yfrachi, zfraclo, zfrachi;
 
   if (comm->layout != Comm::LAYOUT_TILED) {
     xfraclo = comm->xsplit[comm->myloc[0]];
-    xfrachi = comm->xsplit[comm->myloc[0]+1];
+    xfrachi = comm->xsplit[comm->myloc[0] + 1];
     yfraclo = comm->ysplit[comm->myloc[1]];
-    yfrachi = comm->ysplit[comm->myloc[1]+1];
+    yfrachi = comm->ysplit[comm->myloc[1] + 1];
     zfraclo = comm->zsplit[comm->myloc[2]];
-    zfrachi = comm->zsplit[comm->myloc[2]+1];
+    zfrachi = comm->zsplit[comm->myloc[2] + 1];
   } else {
     xfraclo = comm->mysplit[0][0];
     xfrachi = comm->mysplit[0][1];
@@ -205,20 +204,20 @@ void ComputeGridLocal::set_grid_local()
     zfrachi = comm->mysplit[2][1];
   }
 
-  nxlo = static_cast<int> (xfraclo * nx);
-  if (1.0*nxlo != xfraclo*nx) nxlo++;
-  nxhi = static_cast<int> (xfrachi * nx);
-  if (1.0*nxhi == xfrachi*nx) nxhi--;
+  nxlo = static_cast<int>(xfraclo * nx);
+  if (1.0 * nxlo != xfraclo * nx) nxlo++;
+  nxhi = static_cast<int>(xfrachi * nx);
+  if (1.0 * nxhi == xfrachi * nx) nxhi--;
 
-  nylo = static_cast<int> (yfraclo * ny);
-  if (1.0*nylo != yfraclo*ny) nylo++;
-  nyhi = static_cast<int> (yfrachi * ny);
-  if (1.0*nyhi == yfrachi*ny) nyhi--;
+  nylo = static_cast<int>(yfraclo * ny);
+  if (1.0 * nylo != yfraclo * ny) nylo++;
+  nyhi = static_cast<int>(yfrachi * ny);
+  if (1.0 * nyhi == yfrachi * ny) nyhi--;
 
-  nzlo = static_cast<int> (zfraclo * nz);
-  if (1.0*nzlo != zfraclo*nz) nzlo++;
-  nzhi = static_cast<int> (zfrachi * nz);
-  if (1.0*nzhi == zfrachi*nz) nzhi--;
+  nzlo = static_cast<int>(zfraclo * nz);
+  if (1.0 * nzlo != zfraclo * nz) nzlo++;
+  nzhi = static_cast<int>(zfrachi * nz);
+  if (1.0 * nzhi == zfrachi * nz) nzhi--;
 
   size_local_rows = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
 }
@@ -248,10 +247,10 @@ void ComputeGridLocal::assign_coords()
 
         // ensure gridpoint is not strictly outside subdomain
 
-        if ((sublo[0]-xgrid[0]) > EPSILON || (xgrid[0]-subhi[0]) > EPSILON  ||
-            (sublo[1]-xgrid[1]) > EPSILON || (xgrid[1]-subhi[1]) > EPSILON  ||
-            (sublo[2]-xgrid[2]) > EPSILON || (xgrid[2]-subhi[2]) > EPSILON)
-          error->one(FLERR,"Invalid gridpoint position in compute grid/local");
+        if ((sublo[0] - xgrid[0]) > EPSILON || (xgrid[0] - subhi[0]) > EPSILON ||
+            (sublo[1] - xgrid[1]) > EPSILON || (xgrid[1] - subhi[1]) > EPSILON ||
+            (sublo[2] - xgrid[2]) > EPSILON || (xgrid[2] - subhi[2]) > EPSILON)
+          error->one(FLERR, "Invalid gridpoint position in compute grid/local");
 
         // convert lamda to x, y, z, after sudomain check
 
@@ -270,6 +269,6 @@ void ComputeGridLocal::assign_coords()
 
 double ComputeGridLocal::memory_usage()
 {
-  int nbytes = size_local_rows * size_local_cols * sizeof(double); // gridlocal
+  int nbytes = size_local_rows * size_local_cols * sizeof(double);    // gridlocal
   return nbytes;
 }
diff --git a/src/compute_grid_local.h b/src/compute_grid_local.h
index 2989628d79..b34dd2d096 100644
--- a/src/compute_grid_local.h
+++ b/src/compute_grid_local.h
@@ -20,7 +20,6 @@ namespace LAMMPS_NS {
 
 class ComputeGridLocal : public Compute {
  public:
-
   ComputeGridLocal(class LAMMPS *, int, char **);
   ~ComputeGridLocal() override;
   void init() override;
@@ -30,29 +29,29 @@ class ComputeGridLocal : public Compute {
   double memory_usage() override;
 
  protected:
-  int nx, ny, nz;                      // global grid dimensions
-  int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
-  int nvalues;                         // number of values per grid point
-  double **alocal;                     // pointer to Compute::array_local
-  int triclinic;                       // triclinic flag
-  double *boxlo, *prd;                 // box info (units real/ortho or reduced/tri)
-  double *sublo, *subhi;               // subdomain info (units real/ortho or reduced/tri)
-  double delxinv,delyinv,delzinv;      // inverse grid spacing
-  double delx,dely,delz;               // grid spacing
-  int nargbase;                        // number of base class args
-  double cutmax;                       // largest cutoff distance
-  int size_local_cols_base;            // number of columns used for coords, etc.
-  int gridlocal_allocated;             // shows if gridlocal allocated
+  int nx, ny, nz;                            // global grid dimensions
+  int nxlo, nxhi, nylo, nyhi, nzlo, nzhi;    // local grid bounds, inclusive
+  int nvalues;                               // number of values per grid point
+  double **alocal;                           // pointer to Compute::array_local
+  int triclinic;                             // triclinic flag
+  double *boxlo, *prd;                       // box info (units real/ortho or reduced/tri)
+  double *sublo, *subhi;                     // subdomain info (units real/ortho or reduced/tri)
+  double delxinv, delyinv, delzinv;          // inverse grid spacing
+  double delx, dely, delz;                   // grid spacing
+  int nargbase;                              // number of base class args
+  double cutmax;                             // largest cutoff distance
+  int size_local_cols_base;                  // number of columns used for coords, etc.
+  int gridlocal_allocated;                   // shows if gridlocal allocated
 
-  void allocate();                     // create arrays
-  void deallocate();                   // free arrays
-  void grid2x(int, int, int, double*); // convert global indices to coordinates
-  void grid2lamda(int, int, int, double*); // convert global indices to lamda coordinates
-  void set_grid_global();              // set global grid
-  void set_grid_local();               // set bounds for local grid
-  void assign_coords();                // assign coords for grid
+  void allocate();                             // create arrays
+  void deallocate();                           // free arrays
+  void grid2x(int, int, int, double *);        // convert global indices to coordinates
+  void grid2lamda(int, int, int, double *);    // convert global indices to lamda coordinates
+  void set_grid_global();                      // set global grid
+  void set_grid_local();                       // set bounds for local grid
+  void assign_coords();                        // assign coords for grid
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif

From effae2c01a6473314193ad5180c8d9f6134e0218 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 17 Jun 2022 12:05:05 -0600
Subject: [PATCH 393/585] Added compute snap descriptor gradient example.

---
 examples/snap/README.md             |   9 +
 examples/snap/compute_snap_dgrad.py | 130 +++++++++++++
 python/examples/in.lj               |  25 +++
 python/examples/simple.py           |  20 +-
 src/ML-SNAP/compute_snap.cpp        | 283 +++++-----------------------
 5 files changed, 224 insertions(+), 243 deletions(-)
 create mode 100644 examples/snap/README.md
 create mode 100644 examples/snap/compute_snap_dgrad.py
 create mode 100644 python/examples/in.lj

diff --git a/examples/snap/README.md b/examples/snap/README.md
new file mode 100644
index 0000000000..7c34fe7021
--- /dev/null
+++ b/examples/snap/README.md
@@ -0,0 +1,9 @@
+See `compute_snap_dgrad.py` for a test that compares the dBi/dRj from compute snap (`dbirjflag=1`) to the sum of dBi/dRj from usual compute snap (`dbirjflag=0`).
+
+The format of the global array from `dbirjflag=1` is as follows.
+
+The first N rows belong to bispectrum components for each atom, if we use `bikflag=1`. The first `K` columns correspond to each bispectrum coefficient. The final 3 columns contain reference force components for each atom.
+
+The rows after the first N rows contain dBi/dRj values for all pairs. These values are arranged in row chunks for each atom `j`, where all the rows in a chunk are associated with the neighbors `i` of `j`, as well as the self-terms where `i=j`. So for atom `j`, the number of rows is equal to the number of atoms within the SNAP cutoff, plus 1 for the `i=j` terms, times 3 for each Cartesian component. The total number of dBi/dRj rows is therefore equal to `N*(Nneigh+1)*3`, and `Nneigh` may be different for each atom. To facilitate with determining which row belong to which atom pair `ij`, the last 3 columns contain indices; the 3rd to last column contains global indices of atoms `i` (the neighbors), the 2nd to last column contains global indices of atoms `j`, and the last column contains an index 0,1,2 for the Cartesian component. Like the `bik` rows, the first `K` columns correspond to each bispectrum coefficient.
+
+Finally, the first column of the last row contains the reference energy.
diff --git a/examples/snap/compute_snap_dgrad.py b/examples/snap/compute_snap_dgrad.py
new file mode 100644
index 0000000000..dc06ae1576
--- /dev/null
+++ b/examples/snap/compute_snap_dgrad.py
@@ -0,0 +1,130 @@
+"""
+compute_snap_dgrad.py
+Purpose: Demonstrate extraction of descriptor gradient (dB/dR) array from compute snap.
+         Show that dBi/dRj components summed over neighbors i yields same output as regular compute snap with dbirjflag=0.
+         This shows that the dBi/dRj components extracted with dbirjflag=1 are correct.
+Serial syntax:
+    python compute_snap_dgrad.py
+Parallel syntax:
+    mpirun -np 2 python compute_snap_dgrad.py
+"""
+
+from __future__ import print_function
+import sys
+import ctypes
+import numpy as np
+
+# uncomment this if running in parallel via mpi4py
+#me = 0
+#from mpi4py import MPI
+#me = MPI.COMM_WORLD.Get_rank()
+#nprocs = MPI.COMM_WORLD.Get_size()
+
+from lammps import lammps, LMP_TYPE_ARRAY, LMP_STYLE_GLOBAL
+cmds = ["-screen", "none", "-log", "none"]
+lmp = lammps(cmdargs=cmds)
+
+def run_lammps(dbirjflag):
+    lmp.command("clear")
+    lmp.command("units metal")
+    lmp.command("boundary	p p p")
+    lmp.command("atom_modify	map hash")
+    lmp.command(f"lattice         bcc {latparam}")
+    lmp.command(f"region		box block 0 {nx} 0 {ny} 0 {nz}")
+    lmp.command(f"create_box	{ntypes} box")
+    lmp.command(f"create_atoms	{ntypes} box")
+    lmp.command("mass 		* 180.88")
+    lmp.command("displace_atoms 	all random 0.01 0.01 0.01 123456")
+    # Pair style
+    snap_options=f'{rcutfac} {rfac0} {twojmax} {radelem1} {radelem2} {wj1} {wj2} rmin0 {rmin0} quadraticflag {quadratic} bzeroflag {bzero} switchflag {switch} bikflag {bikflag} dbirjflag {dbirjflag}'
+    lmp.command(f"pair_style 	zero {rcutfac}")
+    lmp.command(f"pair_coeff 	* *")
+    lmp.command(f"pair_style 	zbl {zblcutinner} {zblcutouter}")
+    lmp.command(f"pair_coeff 	* * {zblz} {zblz}")
+    # set up compute snap generating global array
+    lmp.command(f"compute 	snap all snap {snap_options}")
+    # Run
+    lmp.command(f"thermo 		100")
+    lmp.command(f"run {nsteps}")
+
+# Declare simulation/structure variables
+nsteps=0
+nrep=2
+latparam=2.0
+ntypes=2
+nx=nrep
+ny=nrep
+nz=nrep
+
+# Declare compute snap variables
+twojmax=8
+m = (twojmax/2)+1
+rcutfac=1.0
+rfac0=0.99363
+rmin0=0
+radelem1=2.3
+radelem2=2.0
+wj1=1.0
+wj2=0.96
+quadratic=0
+bzero=0
+switch=0
+bikflag=1
+dbirjflag=1
+
+# Declare reference potential variables
+zblcutinner=4.0
+zblcutouter=4.8
+zblz=73
+
+# Number of descriptors
+if (twojmax % 2 == 0):
+    nd = int(m*(m+1)*(2*m+1)/6)
+else:
+    nd = int(m*(m+1)*(m+2)/3)
+print(f"Number of descriptors based on twojmax : {nd}")
+
+# Run lammps with dbirjflag on
+run_lammps(1)
+
+# Get global snap array
+lmp_snap = lmp.numpy.extract_compute("snap",0, 2)
+
+# Extract dBj/dRi (includes dBi/dRi)
+natoms = lmp.get_natoms()
+fref1 = lmp_snap[0:natoms,-3:].flatten()
+eref1 = lmp_snap[-6,0]
+dbdr_length = np.shape(lmp_snap)[0]-(natoms)-6 # Length of neighborlist pruned dbdr array
+dBdR = lmp_snap[natoms:(natoms+dbdr_length),:]
+force_indices = lmp_snap[natoms:(natoms+dbdr_length),-3:].astype(np.int32)
+
+# Sum over neighbors j for each atom i, like dbirjflag=0 does.
+array1 = np.zeros((3*natoms,nd))
+a = 0
+for k in range(0,nd):
+    for l in range(0,dbdr_length):
+        j = force_indices[l,0]
+        i = force_indices[l,1]
+        #array1[3*(i-1)+a,k] += dBdR[l,k]
+        array1[3*(i)+a,k] += dBdR[l,k]
+        a = a+1
+        if (a>2):
+            a=0
+
+# Run lammps with dbirjflag off
+run_lammps(0)
+
+# Get global snap array
+lmp_snap = lmp.numpy.extract_compute("snap",0, 2)
+natoms = lmp.get_natoms()
+fref2 = lmp_snap[natoms:(natoms+3*natoms),-1]
+eref2 = lmp_snap[0,-1]
+array2 = lmp_snap[natoms:natoms+(3*natoms), nd:-1]
+
+# Sum the arrays obtained from dbirjflag on and off.
+summ = array1 + array2
+#np.savetxt("sum.dat", summ)
+
+print(f"Maximum difference in descriptor sums: {np.max(summ)}")
+print(f"Maximum difference in reference forces: {np.max(fref1-fref2)}")
+print(f"Difference in reference energy: {np.max(eref1-eref2)}")
diff --git a/python/examples/in.lj b/python/examples/in.lj
new file mode 100644
index 0000000000..3dc80bdfea
--- /dev/null
+++ b/python/examples/in.lj
@@ -0,0 +1,25 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+atom_modify	map array
+
+lattice		fcc 0.8442
+region		box block 0 4 0 4 0 4
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+variable        fx atom fx
+
+run		10
diff --git a/python/examples/simple.py b/python/examples/simple.py
index 8925ce48c0..2f9c191165 100755
--- a/python/examples/simple.py
+++ b/python/examples/simple.py
@@ -5,10 +5,10 @@
 # Purpose: mimic operation of examples/COUPLE/simple/simple.cpp via Python
 
 # Serial syntax: simple.py in.lammps
-#                in.lammps = LAMMPS input script
+#                in.simple = LAMMPS input script
 
-# Parallel syntax: mpirun -np 4 simple.py in.lammps
-#                  in.lammps = LAMMPS input script
+# Parallel syntax: mpirun -np 4 python simple.py in.simple
+#                  in.simple = LAMMPS input script
 # also need to uncomment mpi4py sections below
 
 from __future__ import print_function
@@ -27,9 +27,9 @@ infile = sys.argv[1]
 me = 0
 
 # uncomment this if running in parallel via mpi4py
-#from mpi4py import MPI
-#me = MPI.COMM_WORLD.Get_rank()
-#nprocs = MPI.COMM_WORLD.Get_size()
+from mpi4py import MPI
+me = MPI.COMM_WORLD.Get_rank()
+nprocs = MPI.COMM_WORLD.Get_size()
 
 from lammps import lammps
 lmp = lammps()
@@ -122,10 +122,10 @@ if me == 0: print("Gather post scatter subset:",
 boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
 if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
 
-lmp.reset_box([0,0,0],[10,10,8],0,0,0)
+#lmp.reset_box([0,0,0],[10,10,8],0,0,0)
 
-boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
-if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
+#boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
+#if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
 
 # uncomment if running in parallel via mpi4py
-#print("Proc %d out of %d procs has" % (me,nprocs), lmp)
+print("Proc %d out of %d procs has" % (me,nprocs), lmp)
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 3927703f01..d1b0980dfb 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -13,7 +13,6 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_snap.h"
-
 #include "sna.h"
 #include "atom.h"
 #include "update.h"
@@ -25,6 +24,7 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
+#include "universe.h" // For MPI
 
 #include <cstring>
 
@@ -82,7 +82,6 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   memory->create(cutsq,ntypes+1,ntypes+1,"snap:cutsq");
   for (int i = 1; i <= ntypes; i++) {
     cut = 2.0*radelem[i]*rcutfac;
-    //printf("cut: %f\n", cut);
     if (cut > cutmax) cutmax = cut;
     cutsq[i][i] = cut*cut;
     for (int j = i+1; j <= ntypes; j++) {
@@ -201,10 +200,9 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   natoms = atom->natoms;
   bik_rows = 1;
   if (bikflag) bik_rows = natoms;
-  //size_array_rows = bik_rows+ndims_force*natoms+ndims_virial;
   dbirj_rows = ndims_force*natoms;
   size_array_rows = bik_rows+dbirj_rows+ndims_virial;
-  if (dbirjflag) size_array_cols = nperdim+3; // plus 3 for tag[i], tag[2], and cartesian index
+  if (dbirjflag) size_array_cols = nperdim+3; // plus 3 for tag[i], tag[j], and cartesian index
   else size_array_cols = nperdim*atom->ntypes+1;
   lastcol = size_array_cols-1;
 
@@ -220,41 +218,25 @@ ComputeSnap::~ComputeSnap()
 {
 
   memory->destroy(snap);
-  //printf("---------------- 1\n");
   memory->destroy(snapall);
-  //printf("---------------- 2\n");
   memory->destroy(snap_peratom);
-  //printf("---------------- 3\n");
   memory->destroy(radelem);
-  //printf("---------------- 4\n");
   memory->destroy(wjelem);
-  //printf("---------------- 5\n");
   memory->destroy(cutsq);
-  //printf("---------------- 6\n");
   delete snaptr;
-  //printf("---------------- 7\n");
   if (chemflag) memory->destroy(map);
 
   if (switchinnerflag) {
     memory->destroy(sinnerelem);
     memory->destroy(dinnerelem);
   }
-  //printf("---------------- 8\n");
   if (dbirjflag){
-    //printf("dbirj_rows: %d\n", dbirj_rows);
-    //printf("----- destroy dbirj\n");
     memory->destroy(dbirj);
-    //printf("----- 1-1-1-1-1-1\n");
     memory->destroy(nneighs);
-    //printf("----- 2-1-1-1-1-1\n");
     memory->destroy(neighsum);
-    //printf("----- 3-1-1-1-1-1\n");
     memory->destroy(icounter);
-    //printf("----- 4-1-1-1-1-1\n");
     memory->destroy(dbiri);
-    //printf("----- 5-1-1-1-1-1\n");
   }
-  //printf("---------------- 9\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -265,7 +247,6 @@ void ComputeSnap::init()
     error->all(FLERR,"Compute snap requires a pair style be defined");
 
   if (cutmax > force->pair->cutforce){
-    //printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
     error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff");
   }
 
@@ -279,7 +260,6 @@ void ComputeSnap::init()
 
   // allocate memory for global array
 
-  //printf("----- dbirjflag: %d\n", dbirjflag);
   memory->create(snap,size_array_rows,size_array_cols,
                  "snap:snap");
   memory->create(snapall,size_array_rows,size_array_cols,
@@ -319,18 +299,10 @@ void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
 void ComputeSnap::compute_array()
 {
 
-  //printf(" -----2 dbirjflag: %d\n", dbirjflag);
   if (dbirjflag){
-    //printf("----- dbirjflag true.\n");
     get_dbirj_length();
-    //printf("----- got dbirj_length\n");
   }
-  //else{
-  //  printf("----- dbirjflag false.\n");
-  //}
 
-  //printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
-  //else{
   int ntotal = atom->nlocal + atom->nghost;
 
   invoked_array = update->ntimestep;
@@ -343,11 +315,10 @@ void ComputeSnap::compute_array()
     memory->create(snap_peratom,nmax,size_peratom,
                    "snap:snap_peratom");
   }
+
   // clear global array
-  //printf("size_array_rows: %d\n", size_array_rows);
   for (int irow = 0; irow < size_array_rows; irow++){
     for (int icoeff = 0; icoeff < size_array_cols; icoeff++){
-      //printf("%d %d\n", irow, icoeff);
       snap[irow][icoeff] = 0.0;
     }
   }
@@ -372,18 +343,13 @@ void ComputeSnap::compute_array()
 
   double** const x = atom->x;
   const int* const mask = atom->mask;
-  //printf("----- inum: %d\n", inum);
-  //printf("----- NEIGHMASK: %d\n", NEIGHMASK);
   int ninside;
   int numneigh_sum = 0;
   int dbirj_row_indx;
   for (int ii = 0; ii < inum; ii++) {
     int irow = 0;
     if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
-    //printf("----- i, itag: %d %d\n", ilist[ii] & NEIGHMASK, atom->tag[ilist[ii]]);
     const int i = ilist[ii];
-    //printf("----- ii, i: %d %d\n", ii, i);
-    //printf("----- mask[i] groupbit: %d %d\n", mask[i], groupbit);
     if (mask[i] & groupbit) {
 
       const double xtmp = x[i][0];
@@ -408,12 +374,8 @@ void ComputeSnap::compute_array()
       // typej = types of neighbors of I within cutoff
       // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
 
-      /*
-      This loop assigns quantities in snaptr.
-      snaptr is a SNA class instance, see sna.h
+      // assign quantities in snaptr
 
-      */
-      //int ninside = 0;
       ninside=0;
       for (int jj = 0; jj < jnum; jj++) {
         int j = jlist[jj];
@@ -428,7 +390,6 @@ void ComputeSnap::compute_array()
         if (chemflag)
           jelem = map[jtype];
         if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-          //printf("cutsq: %f\n", cutsq[itype][jtype]);
           snaptr->rij[ninside][0] = delx;
           snaptr->rij[ninside][1] = dely;
           snaptr->rij[ninside][2] = delz;
@@ -444,88 +405,36 @@ void ComputeSnap::compute_array()
         }
       }
 
-      /*
-      Now that we have assigned neighbor quantities with previous loop, we are ready to compute things.
-      Here we compute the wigner functions (U), Z is some other quantity, and bi is bispectrum.
-      */
+      // compute bispectrum for atom i
+
       snaptr->compute_ui(ninside, ielem);
       snaptr->compute_zi();
       snaptr->compute_bi(ielem);
 
-      /*
-      Looks like this loop computes derivatives.
-      How does snaptr know what atom I we're dealing with?
-      I think it only needs neighbor info, and then it goes from there.
-      */
-      //printf("----- Derivative loop - looping over neighbors j.\n");
-      //printf("-----   ninside: %d\n", ninside); // numneighs of I within cutoff
+      // loop over neighbors for descriptors derivatives
+
       for (int jj = 0; jj < ninside; jj++) {
-        //printf("-----   jj: %d\n", jj);
         const int j = snaptr->inside[jj];
-        //printf("-----   jj, j, jtag: %d %d %d\n", jj, j, atom->tag[j]);
-        //int dbirj_row_indx = 3*neighsum[i] + 3*jj ; // THIS IS WRONG, SEE NEXT LINE.
-        //int dbirj_row_indx = 3*neighsum[j] + 3*i_indx; // need to get i_indx.
-        // How to get i_indx?
-        /*
-        i_indx must start at zero and end at (nneighs[j]-1).
-        We can start a counter for each atom j.
-        Maybe this icounter can serve as an index for i as a neighbor of j.
-        icounter starts at zero and ends at (nneighs[j]-1).
-        */
-        //icounter[atom->tag[j]-1] += 1;
+
         if (dbirjflag){
-          dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
-          //printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
+          dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ;
           icounter[atom->tag[j]-1] += 1;
         }
-        //int dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
-        //printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
-        //icounter[atom->tag[j]-1] += 1;
-        /*
-        j is an atom index starting from 0.
-        Use atom->tag[j] to get the atom in the box (index starts at 1).
-        Need to make sure that the order of these ij pairs is the same when multiplying by dE/dD later.
-        */
-        //printf("-----   jj, j, jtag: %d %d %d\n", jj, j, atom->tag[j]);
+
         snaptr->compute_duidrj(jj);
         snaptr->compute_dbidrj();
 
         // Accumulate dBi/dRi, -dBi/dRj
 
-        /*
-        snap_peratom[i] has type double * because each atom index has indices for descriptors.
-        */
         double *snadi = snap_peratom[i]+typeoffset_local;
         double *snadj = snap_peratom[j]+typeoffset_local;
-        //printf("-----   ncoeff: %d\n", ncoeff);
-        //printf("snadi: %f %f %f %f %f\n", snadi[0], snadi[1], snadi[2], snadi[3], snadi[4]);
-        //printf("----- typeoffset_local: %d\n", typeoffset_local);
-        //printf("snadi: ");
-        //for (int s=0; s<(ncoeff*3); s++){
-        //  printf("%f ", snadi[s]);
-        //}
-        /*
-        printf("snadj: ");
-        for (int s=0; s<(ncoeff*3); s++){
-          printf("%f ", snadj[s]);
-        }
-        */
-        //printf("\n");
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          //printf("-----     dblist[icoeff]: %f %f %f\n", snaptr->dblist[icoeff][0], snaptr->dblist[icoeff][1], snaptr->dblist[icoeff][2]);
-          /*
-          I think these are the descriptor derivatives.
-          Desriptor derivatives wrt atom i.
-          What exactly is being summed here?
-          This is a loop over descriptors or coeff k.
 
-          */
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+
           snadi[icoeff] += snaptr->dblist[icoeff][0];
           snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
           snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
-          /*
-          Descriptor derivatives wrt atom j
-          */
+
           snadj[icoeff] -= snaptr->dblist[icoeff][0];
           snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
           snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
@@ -546,11 +455,11 @@ void ComputeSnap::compute_array()
               dbirj[dbirj_row_indx+2][ncoeff+1] = atom->tag[j]-1;
               dbirj[dbirj_row_indx+2][ncoeff+2] = 2;
             }
-            // Accumulate dBi/dRi = sum (-dBi/dRj) for neighbors j of if i.
+            // Accumulate dBi/dRi = sum (-dBi/dRj) for neighbors j of if i
             dbiri[3*(atom->tag[i]-1)+0][icoeff] -= snaptr->dblist[icoeff][0];
             dbiri[3*(atom->tag[i]-1)+1][icoeff] -= snaptr->dblist[icoeff][1];
             dbiri[3*(atom->tag[i]-1)+2][icoeff] -= snaptr->dblist[icoeff][2];
-            // Get last columns
+            // Get last columns which are i, j, and Cartesian index
             if (icoeff==(ncoeff-1)){
               dbiri[3*(atom->tag[i]-1)+0][ncoeff] = atom->tag[i]-1;
               dbiri[3*(atom->tag[i]-1)+0][ncoeff+1] = atom->tag[i]-1;
@@ -617,18 +526,13 @@ void ComputeSnap::compute_array()
           }
 
         }
-      } // for (int jj = 0; jj < ninside; jj++)
-      //printf("---- irow after jj loop: %d\n", irow);
-
-      // Accumulate Bi
-      //printf("----- Accumulate Bi.\n");
+      }
 
       // linear contributions
       int k;
       if (dbirjflag) k = 0;
       else k = typeoffset_global;
       for (int icoeff = 0; icoeff < ncoeff; icoeff++){
-        //printf("----- %d %f\n", icoeff, snaptr->blist[icoeff]);
         snap[irow][k++] += snaptr->blist[icoeff];
       }
 
@@ -649,85 +553,25 @@ void ComputeSnap::compute_array()
     numneigh_sum += ninside;
   } // for (int ii = 0; ii < inum; ii++)
 
-  //printf("----- bik_rows: %d\n", bik_rows);
-  //printf("----- bikflag: %d\n", bikflag);
-
-  // Check icounter.
-  /*
-  for (int ii = 0; ii < inum; ii++) {
-    const int i = ilist[ii];
-    if (mask[i] & groupbit) {
-      printf("icounter[i]: %d\n", icounter[i]);
-    }
-  }
-  */
-
-  // Sum all the derivatives we calculated to check usual compute snap output.
-  /*
-  if (dbirjflag){
-    fh_d = fopen("DEBUG", "w");
-    int row_indx=0;
-    double sum;
-    for (int ii=0; ii<inum; ii++){
-      printf("ii: %d\n", ii);
-      for (int a=0; a<3; a++){
-        for (int k=0; k<ncoeff; k++){
-          //double sumx = 0.0;
-          //double sumy = 0.0;
-          //double sumz = 0.0;
-          sum=0.0;
-          for (int jj=0; jj<nneighs[ii]; jj++){
-            row_indx=3*neighsum[ii]+3*jj;
-            //sumx+=dbirj[row_indx+a][k];
-            //sumy+=dbirj[row_indx+1][k];
-            //sumz+=dbirj[row_indx+2][k];
-            sum+=dbirj[row_indx+a][k];
-          }
-          // Add dBi/dRi
-          //sumx+=dbiri[3*ii+0][k];
-          //sumy+=dbiri[3*ii+1][k];
-          //sumz+=dbiri[3*ii+2][k];
-
-          sum+=dbiri[3*ii+a][k];
-
-          //printf("%d %f %f %f\n", ii, sumx, sumy, sumz);
-          fprintf(fh_d, "%f ", sum);
-        }
-        fprintf(fh_d, "\n");
-
-      }
-    }
-    fclose(fh_d);
-  }
-  */
+  // Accumulate contributions to global array
 
   if (dbirjflag){
 
-    //printf(" Accumulate to global array.\n");
-    //printf("ntypes: %d\n", atom->ntypes);
-    //for (int itype = 0; itype < atom->ntypes; itype++) {
     int dbiri_indx;
     int irow;
     for (int itype=0; itype<1; itype++){
       const int typeoffset_local = ndims_peratom*nperdim*itype;
       const int typeoffset_global = nperdim*itype;
-      //printf("----- nperdim: %d\n", nperdim);
       for (int icoeff = 0; icoeff < nperdim; icoeff++) {
-        //printf("-----   icoeff: %d\n", icoeff);
         dbiri_indx=0;
         for (int i = 0; i < atom->nlocal; i++) {
-            //printf("i: %d\n", i);
 
-            //int dbiri_indx = 0;
-            //int irow;
             for (int jj=0; jj<nneighs[i]; jj++){
-              //printf("  jj: %d\n", jj);
+
               int dbirj_row_indx = 3*neighsum[atom->tag[i]-1] + 3*jj;
               int snap_row_indx = 3*neighsum[atom->tag[i]-1] + 3*(atom->tag[i]-1) + 3*jj;
-              //printf("snap_row_indx: %d\n", snap_row_indx);
-              //int irow = dbirj_row_indx+bik_rows;
               irow = snap_row_indx + bik_rows;
-              //printf("  row_indx, irow: %d %d\n", dbirj_row_indx, irow);
+
               // x-coordinate
               snap[irow][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+0][icoeff];
               if (icoeff==(ncoeff-1)){
@@ -736,7 +580,7 @@ void ComputeSnap::compute_array()
                 snap[irow][ncoeff+2] += dbirj[dbirj_row_indx+0][ncoeff+2];
               }
               irow++;
-              //printf("    irow: %d\n", irow);
+
               // y-coordinate
               snap[irow][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+1][icoeff];
               if (icoeff==(ncoeff-1)){
@@ -745,7 +589,7 @@ void ComputeSnap::compute_array()
                 snap[irow][ncoeff+2] += dbirj[dbirj_row_indx+1][ncoeff+2];
               }
               irow++;
-              //printf("    irow: %d\n", irow);
+
               // z-coordinate
               snap[irow][icoeff+typeoffset_global]   += dbirj[dbirj_row_indx+2][icoeff];
               if (icoeff==(ncoeff-1)){
@@ -755,11 +599,11 @@ void ComputeSnap::compute_array()
               }
               dbiri_indx = dbiri_indx+3;
             }
+
             // Put dBi/dRi at end of each dBj/dRi chunk.
-            //int dbiri_row_indx;
+
             irow = dbiri_indx + bik_rows;
-            //printf("dbiri_indx: %d\n", dbiri_indx);
-            //printf("dbiri: %f %f %f\n", dbiri[3*i+0][icoeff], dbiri[3*i+1][icoeff], dbiri[3*i+2][icoeff]);
+
             // x-coordinate
             snap[irow][icoeff+typeoffset_global] += dbiri[3*i+0][icoeff];
             if (icoeff==(ncoeff-1)){
@@ -768,7 +612,7 @@ void ComputeSnap::compute_array()
               snap[irow][ncoeff+2] += dbiri[3*i+0][ncoeff+2];
             }
             irow++;
-            //printf("    irow: %d\n", irow);
+
             // y-coordinate
             snap[irow][icoeff+typeoffset_global] += dbiri[3*i+1][icoeff];
             if (icoeff==(ncoeff-1)){
@@ -777,7 +621,8 @@ void ComputeSnap::compute_array()
               snap[irow][ncoeff+2] += dbiri[3*i+1][ncoeff+2];
             }
             irow++;
-            //printf("    irow: %d\n", irow);
+
+            // z-coordinate
             snap[irow][icoeff+typeoffset_global]   += dbiri[3*i+2][icoeff];
             if (icoeff==(ncoeff-1)){
               snap[irow][ncoeff] += dbiri[3*i+2][ncoeff];
@@ -789,31 +634,21 @@ void ComputeSnap::compute_array()
         }
       }
     }
-    //printf(" Accumulated to global array.\n");
 
   }
 
   else{
-    //printf("----- Accumulate bispecturm force contributions to global array.\n");
+
     // accumulate bispectrum force contributions to global array
-    //printf("----- ntotal, nmax, natoms: %d %d %d\n", ntotal, nmax, atom->natoms);
+
     for (int itype = 0; itype < atom->ntypes; itype++) {
       const int typeoffset_local = ndims_peratom*nperdim*itype;
       const int typeoffset_global = nperdim*itype;
-      //printf("----- nperdim: %d\n", nperdim);
-      /*nperdim = ncoeff set previsouly*/
       for (int icoeff = 0; icoeff < nperdim; icoeff++) {
-        //printf("-----   icoeff: %d\n", icoeff);
         for (int i = 0; i < ntotal; i++) {
           double *snadi = snap_peratom[i]+typeoffset_local;
           int iglobal = atom->tag[i];
-          if (icoeff==4){
-            if ( (snadi[icoeff] != 0.0) || (snadi[icoeff+yoffset] != 0.0) || (snadi[icoeff+zoffset] != 0.0) ){
-              //printf("%d %d %f %f %f\n", i, iglobal, snadi[icoeff], snadi[icoeff+yoffset], snadi[icoeff+zoffset]);
-            }
-          }
           int irow = 3*(iglobal-1)+bik_rows;
-          //printf("-----     snadi[icoeff]: %f\n", snadi[icoeff]);
           snap[irow++][icoeff+typeoffset_global] += snadi[icoeff];
           snap[irow++][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
           snap[irow][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
@@ -822,15 +657,11 @@ void ComputeSnap::compute_array()
     }
   }
 
-  //printf("----- Accumulate forces to global array.\n");
-  /*
-  These are the last columns.
-  */
  // accumulate forces to global array
+
  if (dbirjflag){
+   // for dbirjflag=1, put forces at last 3 columns of bik rows
    for (int i=0; i<atom->nlocal; i++){
-
-
      int iglobal = atom->tag[i];
      snap[iglobal-1][ncoeff+0] = atom->f[i][0];
      snap[iglobal-1][ncoeff+1] = atom->f[i][1];
@@ -842,11 +673,8 @@ void ComputeSnap::compute_array()
     for (int i = 0; i < atom->nlocal; i++) {
       int iglobal = atom->tag[i];
       int irow = 3*(iglobal-1)+bik_rows;
-      //printf("---- irow: %d\n", irow);
       snap[irow++][lastcol] = atom->f[i][0];
-      //printf("---- irow: %d\n", irow);
       snap[irow++][lastcol] = atom->f[i][1];
-      //printf("---- irow: %d\n", irow);
       snap[irow][lastcol] = atom->f[i][2];
     }
   }
@@ -854,7 +682,7 @@ void ComputeSnap::compute_array()
   // accumulate bispectrum virial contributions to global array
 
   if (dbirjflag){
-
+    // no virial terms for dbirj yet
   }
   else{
     dbdotr_compute();
@@ -865,8 +693,8 @@ void ComputeSnap::compute_array()
   // assign energy to last column
   if (dbirjflag){
     // Assign reference energy right after the dbirj rows, first column.
-    int irow = bik_rows + dbirj_rows + 3*natoms; // add 3N for the dBi/dRi rows
-    //printf("irow bik_rows dbirj_rows: %d %d %d\n", irow, bik_rows, dbirj_rows);
+    // Add 3N for the dBi/dRi rows.
+    int irow = bik_rows + dbirj_rows + 3*natoms;
     double reference_energy = c_pe->compute_scalar();
     snapall[irow][0] = reference_energy;
   }
@@ -882,7 +710,7 @@ void ComputeSnap::compute_array()
 
   c_virial->compute_vector();
   if (dbirjflag){
-
+    // no virial terms for dbirj yet
   }
   else{
     int irow = 3*natoms+bik_rows;
@@ -894,7 +722,6 @@ void ComputeSnap::compute_array()
     snapall[irow][lastcol] = c_virial->vector[3];
   }
 
-  //}// else
 }
 
 /* ----------------------------------------------------------------------
@@ -906,14 +733,7 @@ void ComputeSnap::dbdotr_compute()
 {
   double **x = atom->x;
 
-  int irow0;
-  if (dbirjflag){
-    irow0 = bik_rows+dbirj_rows+(3*natoms);
-  }
-  else{
-    irow0 = bik_rows+ndims_force*natoms;
-  }
-  //int irow0 = bik_rows+ndims_force*natoms;
+  int irow0 = bik_rows+ndims_force*natoms;
 
   // sum over bispectrum contributions to forces
   // on all particles including ghosts
@@ -946,9 +766,11 @@ void ComputeSnap::dbdotr_compute()
 void ComputeSnap::get_dbirj_length()
 {
 
+  int rank = universe->me; // for MPI debugging
+
   memory->destroy(snap);
   memory->destroy(snapall);
-  // invoke full neighbor list (will copy or build if necessary)
+  // invoke full neighbor list
   neighbor->build_one(list);
   dbirj_rows = 0;
   const int inum = list->inum;
@@ -958,12 +780,20 @@ void ComputeSnap::get_dbirj_length()
   int * const type = atom->type;
   const int* const mask = atom->mask;
   double** const x = atom->x;
-  //printf("----- inum: %d\n", inum);
+  /*
   memory->create(neighsum, inum, "snap:neighsum");
   memory->create(nneighs, inum, "snap:nneighs");
   memory->create(icounter, inum, "snap:icounter");
   memory->create(dbiri, 3*atom->nlocal,ncoeff+3, "snap:dbiri");
-  for (int ii=0; ii<3*atom->nlocal; ii++){
+  */
+  memory->create(neighsum, natoms, "snap:neighsum");
+  memory->create(nneighs, natoms, "snap:nneighs");
+  memory->create(icounter, natoms, "snap:icounter");
+  memory->create(dbiri, 3*natoms,ncoeff+3, "snap:dbiri");
+  if (atom->nlocal != natoms){
+    error->all(FLERR,"Compute snap dbirjflag=1 does not support parallelism.");
+  }
+  for (int ii=0; ii<3*natoms; ii++){
     for (int icoeff=0; icoeff<ncoeff; icoeff++){
       dbiri[ii][icoeff]=0.0;
     }
@@ -980,7 +810,6 @@ void ComputeSnap::get_dbirj_length()
       const int itype = type[i];
       const int* const jlist = firstneigh[i];
       const int jnum = numneigh[i];
-      //printf("-----   jnum: %d\n", jnum);
       int jnum_cutoff = 0;
       for (int jj = 0; jj < jnum; jj++) {
         int j = jlist[jj];
@@ -998,7 +827,6 @@ void ComputeSnap::get_dbirj_length()
           nneighs[i]+=1;
         }
       }
-      //printf("----- jnum_cutoff: %d\n", jnum_cutoff);
     }
   }
 
@@ -1008,9 +836,6 @@ void ComputeSnap::get_dbirj_length()
   for (int ii = 0; ii < inum; ii++) {
     const int i = ilist[ii];
     if (mask[i] & groupbit) {
-      //printf("nneighs[i]: %d\n", nneighs[i]);
-      //neighsum[i] = 0;
-      //printf("i nneighs[i]: %d %d\n", i, nneighs[i]);
       if (i==0){
         neighsum[i]=0;
       }
@@ -1018,18 +843,13 @@ void ComputeSnap::get_dbirj_length()
         for (int jj=0; jj < ii; jj++){
           const int j = ilist[jj];
           if (mask[j] & groupbit) {
-            //printf("  j nneighs[j-1]: %d %d\n", j, nneighs[j]);
             neighsum[i] += nneighs[j];
           }
         }
-        //neighsum[i] += 1; // Add 1 for the self term dBi/dRi
       }
     }
-    //printf("%d\n", neighsum[i]);
   }
 
-  //printf("----- dbirj_rows: %d\n", dbirj_rows);
-
   memory->create(dbirj, dbirj_rows, ncoeff+3, "snap:dbirj");
   for (int i=0; i<dbirj_rows; i++){
     for (int j=0; j<ncoeff+3; j++){
@@ -1037,10 +857,7 @@ void ComputeSnap::get_dbirj_length()
     }
   }
   // Set size array rows which now depends on dbirj_rows.
-  //size_array_rows = bik_rows+dbirj_rows+ndims_virial;
   size_array_rows = bik_rows+dbirj_rows+ndims_virial+3*atom->nlocal; // Add 3*N for dBi/dRi
-  //printf("----- dbirj_rows: %d\n", dbirj_rows);
-  //printf("----- end of dbirj length.\n");
 
   memory->create(snap,size_array_rows,size_array_cols, "snap:snap");
   memory->create(snapall,size_array_rows,size_array_cols, "snap:snapall");

From 06ffed196560ede27b9a730dac29a82b04d93d2f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 17 Jun 2022 12:11:13 -0600
Subject: [PATCH 394/585] update doc pages

---
 doc/src/Howto_mdi.rst  | 45 ++++++++++++++++++----------
 doc/src/fix_mdi_qm.rst | 23 +++++++++++---
 doc/src/mdi.rst        | 68 +++++++++++++++++++++++++++++++-----------
 3 files changed, 99 insertions(+), 37 deletions(-)

diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst
index f9147f44d9..578f98e61e 100644
--- a/doc/src/Howto_mdi.rst
+++ b/doc/src/Howto_mdi.rst
@@ -5,9 +5,9 @@ Client/server coupling of two (or more) codes is where one code is the
 "client" and sends request messages (data) to one (or more) "server"
 code(s).  A server responds to each request with a reply message
 (data).  This enables two (or more) codes to work in tandem to perform
-a simulation.  LAMMPS can act as either a client or server code; it
-does this by using the `MolSSI Driver Interface (MDI) library
-<https://molssi-mdi.github.io/MDI_Library/html/index.html>`_,
+a simulation.  In this context, LAMMPS can act as either a client or
+server code.  It does this by using the `MolSSI Driver Interface (MDI)
+library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_,
 developed by the `Molecular Sciences Software Institute (MolSSI)
 <https://molssi.org>`_, which is supported by the :ref:`MDI <PKG-MDI>`
 package.
@@ -80,11 +80,22 @@ scripts for all of these use cases.
 
 The examples/mdi directory contains Python scripts and LAMMPS input
 script which use LAMMPS as either an MDI driver or engine or both.
-Three example use cases are provided:
+Currently, 5 example use cases are provided:
 
-* Run ab initio MD (AIMD) using 2 instances of LAMMPS, one as driver
-  and one as an engine.  As an engine, LAMMPS is a surrogate for a
-  quantum code.
+* Run ab initio MD (AIMD) using 2 instances of LAMMPS.  As a driver
+  LAMMPS performs the timestepping in either NVE or NPT mode.  As an
+  engine, LAMMPS computes forces and is a surrogate for a quantum
+  code.
+
+* As a driver, LAMMPS runs an MD simulation.  Every N steps it passes
+  the current snapshot to an MDI engine to evaluate the energy,
+  virial, and peratom forces.  As the engine LAMMPS is a surrogate for
+  a quantum code.
+
+* As a driver, LAMMPS loops over a series of data files and passes the
+  configuration to an MDI engine to evaluate the energy, virial, and
+  peratom forces.  As the engine LAMMPS is a surrogate for a quantum
+  code.
 
 * A Python script driver invokes a sequence of unrelated LAMMPS
   calculations.  Calculations can be single-point energy/force
@@ -97,20 +108,22 @@ Three example use cases are provided:
 
 Note that in any of these example where LAMMPS is used as an engine,
 an actual QM code (which supports MDI) could be used in its place,
-without modifying other code or scripts, except to specify the name of
-the QM code.
+without modifying the input scripts or launch commands, except to
+specify the name of the QM code.
 
-The examples/mdi/README file explains how to launch both driver and
+The examples/mdi/Run.sh file illustrates how to launch both driver and
 engine codes so that they communicate using the MDI library via either
-MPI or sockets.
+MPI or sockets.  Or using the engine as a stand-alone code or plugin
+library.
 
 -------------
 
-Currently there are two quantum DFT codes which have direct MDI
-support, `Quantum ESPRESSO (QE) <https://www.quantum-espresso.org/>`_
-and `INQ <https://qsg.llnl.gov/node/101.html>`_.  There are also
-several QM codes which have indirect support through QCEngine or i-PI.
-The former means they require a wrapper program (QCEngine) with MDI
+Currently there are at least two quantum DFT codes which have direct
+MDI support, `Quantum ESPRESSO (QE)
+<https://www.quantum-espresso.org/>`_ and `INQ
+<https://qsg.llnl.gov/node/101.html>`_.  There are also several QM
+codes which have indirect support through QCEngine or i-PI.  The
+former means they require a wrapper program (QCEngine) with MDI
 support which writes/read files to pass data to the quantum code
 itself.  The list of QCEngine-supported and i-PI-supported quantum
 codes is on the `MDI webpage
diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
index 5c66ac2639..8ecb6ed488 100644
--- a/doc/src/fix_mdi_qm.rst
+++ b/doc/src/fix_mdi_qm.rst
@@ -13,7 +13,7 @@ Syntax
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * mdi/qm = style name of this fix command
 * zero or more keyword/value pairs may be appended
-* keyword = *virial* or *add* or *every*
+* keyword = *virial* or *add* or *every* or *connect*
 
   .. parsed-literal::
 
@@ -25,6 +25,9 @@ Syntax
          no = do not add returned values to LAMMPS quantities
        *every* args = Nevery
          Nevery = request values from server code once every Nevery steps
+       *connect* args = *yes* or *no*
+         yes = perform a one-time connection to the MDI engine code
+         no = do not perform the connection operation
 
 Examples
 """"""""
@@ -66,7 +69,7 @@ information about how LAMMPS can operate as either an MDI driver or
 engine.
 
 The examples/mdi directory contains input scripts using this fix in
-the various use cases listed above.  In each case, two instances of
+the various use cases dicussed below.  In each case, two instances of
 LAMMPS are used, once as an MDI driver, once as an MDI engine
 (surrogate for a QM code).  The examples/mdi/README file explains how
 to launch two codes so that they communicate via the MDI library using
@@ -104,9 +107,21 @@ during a dynamics run with the current LAMMPS simulation box and
 configuration of atoms.  The QM code will be called once every
 *Nevery* timesteps.
 
+The *connect* keyword determines whether this fix performs a one-time
+connection to the QM code.  The default is *yes*.  The only time a
+*no* is needed is if this command is used multiple times in an input
+script.  E.g. if it used inside a loop which also uses the :doc:`clear
+<clear>` command to destroy the system (including any defined fixes).
+See the examples/mdi/in.series.driver script as an example of this,
+where LAMMPS is using the QM code to compute energy and forces for a
+series of system configurations.  In this use case *connect no*
+is used along with the :doc:`mdi connect and exit <mdi>` command
+to one-time initiate/terminate the connection outside the loop.
+
 ----------
 
-3 example use cases:
+The following 3 example use cases are illustrated in the examples/mdi
+directory.  See its README file for more details.
 
 (1) To run an ab initio MD (AIMD) dynamics simulation, or an energy
 minimization with QM forces, or a multi-replica NEB calculation, use
@@ -243,4 +258,4 @@ Default
 """""""
 
 The default for the optional keywords are virial = no, add = yes,
-every = 1.
+every = 1, connect = yes.
diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst
index 73e245697e..0d647bbd4e 100644
--- a/doc/src/mdi.rst
+++ b/doc/src/mdi.rst
@@ -8,9 +8,9 @@ Syntax
 
 .. parsed-literal::
 
-   mdi mode args
+   mdi option args
 
-* mode = *engine* or *plugin*
+* option = *engine* or *plugin* or *connect* or *exit*
 
   .. parsed-literal::
 
@@ -22,7 +22,8 @@ Syntax
          *infile* value = filename the engine will read at start-up
          *extra* value = aditional command-line args to pass to engine library when loaded
          *command* value = a LAMMPS input script command to execute
-
+     *connect* args = none
+     *exit* args = none
 
 Examples
 """"""""
@@ -33,23 +34,15 @@ Examples
    mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" &
               infile in.aimd.engine extra "-log log.aimd.engine.plugin" &
               command "run 5"
+   mdi connect
+   mdi exit
 
 Description
 """""""""""
 
-This command implements two high-level operations within LAMMPS to use
-the `MDI Library
-<https://molssi-mdi.github.io/MDI_Library/html/index.html>` for
-coupling to other codes in a client/server protocol.
-
-The *engine* mode enables LAMMPS to act as an MDI engine (server),
-responding to requests from an MDI driver (client) code.
-
-The *plugin* mode enables LAMMPS to act as an MDI driver (client), and
-load the MDI engine (server) code as a library plugin.  In this case
-the MDI engine is a library plugin.  It can also be a stand-alone
-code, launched separately from LAMMPS, in which case the mdi plugin
-command is not used.
+This command implements operations within LAMMPS to use the `MDI
+Library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`
+for coupling to other codes in a client/server protocol.
 
 See the Howto MDI doc page for a discussion of all the different ways
 2 or more codes can interact via MDI.
@@ -61,6 +54,22 @@ stand-alone code or as a plugin.  The README file in that directory
 shows how to launch and couple codes for all the 4 usage modes, and so
 they communicate via the MDI library using either MPI or sockets.
 
+The scripts in that directory illustrate the use of all the options
+for this command.
+
+The *engine* option enables LAMMPS to act as an MDI engine (server),
+responding to requests from an MDI driver (client) code.
+
+The *plugin* option enables LAMMPS to act as an MDI driver (client),
+and load the MDI engine (server) code as a library plugin.  In this
+case the MDI engine is a library plugin.  An MDI engine can also be a
+stand-alone code, launched separately from LAMMPS, in which case the
+mdi plugin command is not used.
+
+The *connect* and *exit* options are only used when LAMMPS is acting
+as an MDI driver.  As explained below, these options are normally not
+needed, except for a specific kind of use case.
+
 ----------
 
 The *mdi engine* command is used to make LAMMPS operate as an MDI
@@ -121,7 +130,7 @@ commands, which are described further below.
    * - <PE
      - Request potential energy of the system (1 value)
    * - <STRESS
-     - Request stress tensor (virial) of the system (6 values)
+     - Request symmetric stress tensor (virial) of the system (9 values)
    * - >TOLERANCE
      - Send 4 tolerance parameters for next MD minimization via OPTG command
    * - >TYPES or <TYPES
@@ -284,6 +293,31 @@ could specify a filename with multiple LAMMPS commands.
    "mdi plugin" command could then load the same library plugin or
    a different one if desired.
 
+----------
+
+The *mdi connect* and *mdi exit* commands are only used when LAMMPS is
+operating as an MDI driver.  And when other LAMMPS command(s) which
+send MDI commands and associated data to/from the MDI engine are not
+able to initiate and terminate the connection to the engine code.
+
+The only current MDI driver command in LAMMPS is the :doc:`fix mdi/qm
+<fix_mdi_qm>` command.  If it is only used once in an input script
+then it can initiate and terminate the connection.  But if it is being
+issuedd multiple times, e.g. in a loop that issues a :doc:`clear
+<clear>` command, then it cannot initiate/terminate the connection
+multiple times.  Instead, the *mdi connect* and *mdi exit* commands
+should be used outside the loop to intiate/terminate the connection.
+
+See the examples/mdi/in.series.driver script for an example of how
+this is done.  The LOOP in that script is reading a series of data
+file configurations and passing them to an MDI engine (e.g. quantum
+code) for enery and force evaluation.  A *clear* command inside the
+loop wipes out the current system so a new one can be defined.  This
+operation also destroys all fixes.  So the :doc:`fix mdi/qm
+<fix_mdi_qm>` command is issued once per loop iteration.  Note that it
+includes a "connect no" option which disables the initiate/terminate
+logic within that fix.
+
 
 Restrictions
 """"""""""""

From b46773e39869e0cc73fc91fdd776a76f401e4b69 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 15:53:04 -0400
Subject: [PATCH 395/585] add support for writing a dump file footer

---
 src/EXTRA-DUMP/dump_yaml.cpp | 6 ++++++
 src/EXTRA-DUMP/dump_yaml.h   | 1 +
 src/dump.cpp                 | 2 ++
 src/dump.h                   | 2 ++
 4 files changed, 11 insertions(+)

diff --git a/src/EXTRA-DUMP/dump_yaml.cpp b/src/EXTRA-DUMP/dump_yaml.cpp
index d4f3208ffb..be1c9768bf 100644
--- a/src/EXTRA-DUMP/dump_yaml.cpp
+++ b/src/EXTRA-DUMP/dump_yaml.cpp
@@ -124,6 +124,12 @@ void DumpYAML::write_data(int n, double *mybuf)
     }
     fputs("]\n", fp);
   }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpYAML::write_footer()
+{
   fputs("...\n", fp);
 }
 
diff --git a/src/EXTRA-DUMP/dump_yaml.h b/src/EXTRA-DUMP/dump_yaml.h
index bf621dcb51..60ab894de4 100644
--- a/src/EXTRA-DUMP/dump_yaml.h
+++ b/src/EXTRA-DUMP/dump_yaml.h
@@ -35,6 +35,7 @@ class DumpYAML : public DumpCustom {
   void write() override;
   void write_header(bigint) override;
   void write_data(int, double *) override;
+  void write_footer() override;
 
   int modify_param(int, char **) override;
 };
diff --git a/src/dump.cpp b/src/dump.cpp
index 3569d32165..a354be4f04 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -517,6 +517,8 @@ void Dump::write()
 
   if (refreshflag) modify->compute[irefresh]->refresh();
 
+  if (filewriter && fp != nullptr) write_footer();
+
   // if file per timestep, close file if I am filewriter
 
   if (multifile) {
diff --git a/src/dump.h b/src/dump.h
index a95029ada8..90866a3567 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -153,6 +153,8 @@ class Dump : protected Pointers {
   virtual void pack(tagint *) = 0;
   virtual int convert_string(int, double *) { return 0; }
   virtual void write_data(int, double *) = 0;
+  virtual void write_footer() {}
+
   void pbc_allocate();
   double compute_time();
 

From 0e6bbf8dffed7483bca320d66cc0347070dc0c48 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 17 Jun 2022 14:16:03 -0600
Subject: [PATCH 396/585] Remove files from other branch.

---
 src/fix_move.cpp | 247 ++---------------------------------------------
 src/fix_move.h   |  55 -----------
 2 files changed, 8 insertions(+), 294 deletions(-)

diff --git a/src/fix_move.cpp b/src/fix_move.cpp
index 7cf5567028..37e8647671 100644
--- a/src/fix_move.cpp
+++ b/src/fix_move.cpp
@@ -35,16 +35,11 @@
 #include <cmath>
 #include <cstring>
 
-#include <sstream>
-#include <vector>
-#include <fstream>
-#include <string>
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-enum { LINEAR, WIGGLE, ROTATE, VARIABLE, TRANSROT, WIGGLE_EIGEN };
+enum { LINEAR, WIGGLE, ROTATE, VARIABLE, TRANSROT };
 enum { EQUAL, ATOM };
 
 #define INERTIA 0.2    // moment of inertia prefactor for ellipsoid
@@ -192,80 +187,7 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
     } else
       error->all(FLERR, "Illegal fix move command");
 
-  }
-  // Fix move wiggle_eigen
-  else if (strcmp(arg[3], "wiggle_eigen") == 0) {
-    int natoms = atom->natoms;
-    int nlocal = atom->nlocal;
-    printf("----- fix move wiggle_eigen initialize -----\n");
-    printf("natoms: %d\n", natoms);
-    memory->create(emat,natoms*3,natoms*3,"move:emat");
-    memory->create(freq,natoms*3,"move:freq");
-
-    // Read EMAT
-    std::ifstream readfile2;
-    for (int i = 0; i < natoms*3; i++) {
-        for (int j = 0; j < natoms*3; j++) {
-            emat[i][j] = 0.0;
-        }
-    }
-    readfile2.open("../EMAT");
-    //readfile2.open("ev_real.txt");
-    if (!readfile2.is_open()) {
-        //printf("ASDFASDF");
-        printf("Unable to open ../EMAT\n");
-        exit(1);
-    }
-    //printf("natoms: %d\n",  natoms);
-    for (int i=0;i<3*natoms;i++){
-        for (int j=0;j<3*natoms;j++){
-            readfile2>>emat[i][j];
-        }
-    }
-
-    // Read FREQUENCIES
-    std::ifstream readfile3;
-    for (int i = 0; i < natoms*3; i++) {
-      freq[i]=0.0;
-    }
-    readfile3.open("FREQUENCIES");
-    //readfile2.open("ev_real.txt");
-
-    if (!readfile3.is_open()) {
-        printf("Unable to open FREQUENCIES.\n");
-        exit(1);
-    }
-    //printf("natoms: %d\n",  natoms);
-    for (int i=0;i<3*natoms;i++){
-      readfile3>>freq[i];
-    }
-
-
-    if (narg < 8) error->all(FLERR, "Illegal fix move command");
-    iarg = 8;
-    mstyle = WIGGLE_EIGEN;
-    if (strcmp(arg[4], "NULL") == 0)
-      axflag = 0;
-    else {
-      axflag = 1;
-      ax = utils::numeric(FLERR, arg[4], false, lmp);
-    }
-    if (strcmp(arg[5], "NULL") == 0)
-      ayflag = 0;
-    else {
-      ayflag = 1;
-      ay = utils::numeric(FLERR, arg[5], false, lmp);
-    }
-    if (strcmp(arg[6], "NULL") == 0)
-      azflag = 0;
-    else {
-      azflag = 1;
-      az = utils::numeric(FLERR, arg[6], false, lmp);
-    }
-    period = utils::numeric(FLERR, arg[7], false, lmp);
-    if (period <= 0.0) error->all(FLERR, "Illegal fix move command");
-  }
-  else
+  } else
     error->all(FLERR, "Illegal fix move command");
 
   // optional args
@@ -314,10 +236,6 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
       if (axflag) ax *= xscale;
       if (ayflag) ay *= yscale;
       if (azflag) az *= zscale;
-  } else if (mstyle == WIGGLE_EIGEN) {
-      if (axflag) ax *= xscale;
-      if (ayflag) ay *= yscale;
-      if (azflag) az *= zscale;
     } else if (mstyle == ROTATE) {
       point[0] *= xscale;
       point[1] *= yscale;
@@ -334,7 +252,7 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
 
   // set omega_rotate from period
 
-  if ((mstyle == WIGGLE) || (mstyle == ROTATE) || (mstyle == TRANSROT) || (mstyle == WIGGLE_EIGEN))
+  if ((mstyle == WIGGLE) || (mstyle == ROTATE) || (mstyle == TRANSROT))
     omega_rotate = MY_2PI / period;
 
   // runit = unit vector along rotation axis
@@ -377,10 +295,10 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
 
   // AtomVec pointers to retrieve per-atom storage of extra quantities
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   // xoriginal = initial unwrapped positions of atoms
   // toriginal = initial theta of lines
@@ -462,11 +380,6 @@ FixMove::~FixMove()
   memory->destroy(displace);
   memory->destroy(velocity);
 
-  if (mstyle==WIGGLE_EIGEN){
-    memory->destroy(emat);
-    memory->destroy(freq);
-  }
-
   delete[] xvarstr;
   delete[] yvarstr;
   delete[] zvarstr;
@@ -582,7 +495,7 @@ void FixMove::init()
     velocity = nullptr;
 
   if (utils::strmatch(update->integrate_style, "^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ----------------------------------------------------------------------
@@ -614,7 +527,6 @@ void FixMove::initial_integrate(int /*vflag*/)
   int *tri = atom->tri;
   int *body = atom->body;
   int *mask = atom->mask;
-  int *tag = atom->tag;
 
   int nlocal = atom->nlocal;
 
@@ -740,142 +652,6 @@ void FixMove::initial_integrate(int /*vflag*/)
     // X = P + C + A cos(w*dt) + B sin(w*dt)
     // V = w R0 cross (A cos(w*dt) + B sin(w*dt))
 
-} else if (mstyle == WIGGLE_EIGEN) {
-    //printf("----- Wiggling!-----\n");
-    int modeindx = 10;
-    //printf("%f %f\n", omega_rotate, MY_2PI*freq[modeindx]);
-    omega_rotate = MY_2PI*freq[modeindx];
-    double arg = omega_rotate * delta;
-    double sine = sin(arg);
-    double cosine = cos(arg);
-
-    //printf("arg: %f\n", arg);
-    for (int alpha=0; alpha<3; alpha++){
-        for (int i=0; i<nlocal; i++){
-            if(mask[i] & groupbit){
-                xold[0] = x[i][0];
-                xold[1] = x[i][1];
-                xold[2] = x[i][2];
-
-                if (axflag) {
-                    //int modeindx = 3;
-                    //int alpha = 0;
-
-                    ax = emat[3*(tag[i]-1)+alpha][modeindx];
-                    v[i][alpha] = ax * omega_rotate * cosine;
-                    x[i][alpha] = xoriginal[i][alpha] + ax * sine;
-                } else if (rmass) {
-                    dtfm = dtf / rmass[i];
-                    v[i][alpha] += dtfm * f[i][alpha];
-                    x[i][alpha] += dtv * v[i][alpha];
-                } else {
-                    dtfm = dtf / mass[type[i]];
-                    v[i][alpha] += dtfm * f[i][alpha];
-                    x[i][alpha] += dtv * v[i][alpha];
-                }
-
-                domain->remap_near(x[i], xold);
-            }
-
-        }
-
-
-    }
-
-    /*
-    for (int i=0; i<nlocal; i++){
-        if(mask[i] & groupbit){
-            xold[0] = x[i][0];
-            xold[1] = x[i][1];
-            xold[2] = x[i][2];
-
-            if (axflag) {
-            //int modeindx = 3;
-            int alpha = 0;
-
-            ax = emat[3*(tag[i]-1)+alpha][modeindx];
-            v[i][0] = ax * omega_rotate * cosine;
-            x[i][0] = xoriginal[i][0] + ax * sine;
-            } else if (rmass) {
-              dtfm = dtf / rmass[i];
-              v[i][0] += dtfm * f[i][0];
-              x[i][0] += dtv * v[i][0];
-            } else {
-              dtfm = dtf / mass[type[i]];
-              v[i][0] += dtfm * f[i][0];
-              x[i][0] += dtv * v[i][0];
-            }
-
-            domain->remap_near(x[i], xold);
-        }
-
-    }
-    */
-
-    /*
-    for (int i = 0; i < nlocal; i++) {
-      if (mask[i] & groupbit) {
-        xold[0] = x[i][0];
-        xold[1] = x[i][1];
-        xold[2] = x[i][2];
-
-        if (axflag) {
-          v[i][0] = ax * omega_rotate * cosine;
-          x[i][0] = xoriginal[i][0] + ax * sine;
-        } else if (rmass) {
-          dtfm = dtf / rmass[i];
-          v[i][0] += dtfm * f[i][0];
-          x[i][0] += dtv * v[i][0];
-        } else {
-          dtfm = dtf / mass[type[i]];
-          v[i][0] += dtfm * f[i][0];
-          x[i][0] += dtv * v[i][0];
-        }
-
-        if (ayflag) {
-          v[i][1] = ay * omega_rotate * cosine;
-          x[i][1] = xoriginal[i][1] + ay * sine;
-        } else if (rmass) {
-          dtfm = dtf / rmass[i];
-          v[i][1] += dtfm * f[i][1];
-          x[i][1] += dtv * v[i][1];
-        } else {
-          dtfm = dtf / mass[type[i]];
-          v[i][1] += dtfm * f[i][1];
-          x[i][1] += dtv * v[i][1];
-        }
-
-        if (azflag) {
-          v[i][2] = az * omega_rotate * cosine;
-          x[i][2] = xoriginal[i][2] + az * sine;
-        } else if (rmass) {
-          dtfm = dtf / rmass[i];
-          v[i][2] += dtfm * f[i][2];
-          x[i][2] += dtv * v[i][2];
-        } else {
-          dtfm = dtf / mass[type[i]];
-          v[i][2] += dtfm * f[i][2];
-          x[i][2] += dtv * v[i][2];
-        }
-
-        domain->remap_near(x[i], xold);
-      }
-    }
-    */
-    // for rotate by right-hand rule around omega:
-    // P = point = vector = point of rotation
-    // R = vector = axis of rotation
-    // w = omega of rotation (from period)
-    // X0 = xoriginal = initial coord of atom
-    // R0 = runit = unit vector for R
-    // D = X0 - P = vector from P to X0
-    // C = (D dot R0) R0 = projection of atom coord onto R line
-    // A = D - C = vector from R line to X0
-    // B = R0 cross A = vector perp to A in plane of rotation
-    // A,B define plane of circular rotation around R line
-    // X = P + C + A cos(w*dt) + B sin(w*dt)
-    // V = w R0 cross (A cos(w*dt) + B sin(w*dt))
-
   } else if (mstyle == ROTATE) {
     double arg = omega_rotate * delta;
     double cosine = cos(arg);
@@ -1527,13 +1303,6 @@ void FixMove::set_arrays(int i)
     if (ayflag) xoriginal[i][1] -= ay * sine;
     if (azflag) xoriginal[i][2] -= az * sine;
 
-} else if (mstyle == WIGGLE_EIGEN) {
-    double arg = omega_rotate * delta;
-    double sine = sin(arg);
-    if (axflag) xoriginal[i][0] -= ax * sine;
-    if (ayflag) xoriginal[i][1] -= ay * sine;
-    if (azflag) xoriginal[i][2] -= az * sine;
-
   } else if (mstyle == ROTATE) {
     double a[3], b[3], c[3], d[3], disp[3], ddotr;
     double arg = -omega_rotate * delta;
diff --git a/src/fix_move.h b/src/fix_move.h
index 8023a66c1b..e6b253a2a2 100644
--- a/src/fix_move.h
+++ b/src/fix_move.h
@@ -73,11 +73,6 @@ class FixMove : public Fix {
   int maxatom;
   double **displace, **velocity;
 
-  // fix move wiggle_eigen variables
-
-  double **emat;
-  double *freq;
-
   class AtomVecEllipsoid *avec_ellipsoid;
   class AtomVecLine *avec_line;
   class AtomVecTri *avec_tri;
@@ -88,53 +83,3 @@ class FixMove : public Fix {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Fix move cannot set linear z motion for 2d problem
-
-Self-explanatory.
-
-E: Fix move cannot set wiggle z motion for 2d problem
-
-Self-explanatory.
-
-E: Fix move cannot rotate around non z-axis for 2d problem
-
-UNDOCUMENTED
-
-E: Fix move cannot define z or vz variable for 2d problem
-
-Self-explanatory.
-
-E: Zero length rotation vector with fix move
-
-Self-explanatory.
-
-E: Variable name for fix move does not exist
-
-Self-explanatory.
-
-E: Variable for fix move is invalid style
-
-Only equal-style variables can be used.
-
-E: Cannot add atoms to fix move variable
-
-Atoms can not be added afterwards to this fix option.
-
-E: Resetting timestep size is not allowed with fix move
-
-This is because fix move is moving atoms based on elapsed time.
-
-U: Fix move cannot rotate aroung non z-axis for 2d problem
-
-Self-explanatory.
-
-*/

From 86f0a62ee0454694f8fe8ed9cc2e68ce27138327 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 17 Jun 2022 17:16:02 -0600
Subject: [PATCH 397/585] Cleaned up programming style

---
 doc/src/compute_sna_atom.rst | 46 ++++++++++++++++++++----------------
 src/compute_grid.cpp         |  5 ----
 src/compute_grid.h           |  1 -
 src/compute_grid_local.cpp   |  4 ----
 src/compute_grid_local.h     |  1 -
 5 files changed, 26 insertions(+), 31 deletions(-)

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 5f777685fd..242defe614 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -15,6 +15,12 @@ compute snav/atom command
 compute snap command
 ====================
 
+compute sna/grid command
+========================
+
+compute sna/grid/local command
+==============================
+
 Syntax
 """"""
 
@@ -222,13 +228,13 @@ bispectrum components for a regular grid of points.
 These are calculated from the local density of nearby atoms *i'*
 around each grid point, as if there was a central atom *i*
 at the grid point. This is useful for characterizing fine-scale
-structure in a configuration of atoms, and it has been used
-to build a machine-learning surrogate for finite-temperature Kohn-Sham
-density functional theory (:ref:`Ellis et al. <Ellis2021>`).
+structure in a configuration of atoms, and it is used
+in the `MALA package <https://github.com/casus/mala>`_
+to build machine-learning surrogates for finite-temperature Kohn-Sham
+density functional theory (:ref:`Ellis et al. <Ellis2021>`)
 Neighbor atoms not in the group do not contribute to the
 bispectrum components of the grid points. The distance cutoff :math:`R_{ii'}`
-and other parameters are defined as for a central atom with the same type as the
-neighbor atoms *i'*.
+assumes that *i* has the same type as the neighbor atom *i'*.
 
 Compute *sna/grid* calculates a global array containing bispectrum
 components for a regular grid of points.
@@ -688,6 +694,21 @@ number of columns in the global array generated by *snap* are 31, and
 931, respectively, while the number of rows is 1+3\*\ *N*\ +6, where *N*
 is the total number of atoms.
 
+Compute *sna/grid* evaluates a global array.
+The array contains one row for each of the
+:math:`nx \times ny \times nz` grid points, looping over the index for *ix* fastest,
+then *iy*, and *iz* slowest.  Each row of the array contains the *x*, *y*,
+and *z* coordinates of the grid point, followed by the bispectrum
+components.
+
+Compute *sna/grid/local* evaluates a local array.
+The array contains one row for each of the
+local grid points, looping over the global index *ix* fastest,
+then *iy*, and *iz* slowest.  Each row of the array contains
+the global indexes *ix*, *iy*, and *iz* first, followed by the *x*, *y*,
+and *z* coordinates of the grid point, followed by the bispectrum
+components.
+
 If the *quadratic* keyword value is set to 1, then additional columns
 are generated, corresponding to the products of all distinct pairs of
 bispectrum components. If the number of bispectrum components is *K*,
@@ -715,21 +736,6 @@ page for an overview of LAMMPS output options. To see how this command
 can be used within a Python workflow to train SNAP potentials, see the
 examples in `FitSNAP <https://github.com/FitSNAP/FitSNAP>`_.
 
-Compute *sna/grid* evaluates a global array.
-The array contains one row for each of the
-:math:`nx \times ny \times nz` grid points, looping over the index for *ix* fastest,
-then *iy*, and *iz* slowest.  Each row of the array contains the *x*, *y*,
-and *z* coordinates of the grid point, followed by the bispectrum
-components.
-
-Compute *sna/grid/local* evaluates a local array.
-The array contains one row for each of the
-local grid points, looping over the global index *ix* fastest,
-then *iy*, and *iz* slowest.  Each row of the array contains
-the global indexes *ix*, *iy*, and *iz* first, followed by the *x*, *y*,
-and *z* coordinates of the grid point, followed by the bispectrum
-components.
-
 Restrictions
 """"""""""""
 
diff --git a/src/compute_grid.cpp b/src/compute_grid.cpp
index 0a8ba5a697..7a5ffe1e24 100644
--- a/src/compute_grid.cpp
+++ b/src/compute_grid.cpp
@@ -66,10 +66,6 @@ ComputeGrid::~ComputeGrid()
 
 /* ---------------------------------------------------------------------- */
 
-void ComputeGrid::init() {}
-
-/* ---------------------------------------------------------------------- */
-
 void ComputeGrid::setup()
 {
   deallocate();
@@ -120,7 +116,6 @@ void ComputeGrid::allocate()
 {
   // allocate arrays
 
-  printf("In allocate() %d %d \n", size_array_rows, size_array_cols);
   memory->create(grid, size_array_rows, size_array_cols, "grid:grid");
   memory->create(gridall, size_array_rows, size_array_cols, "grid:gridall");
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
diff --git a/src/compute_grid.h b/src/compute_grid.h
index 96338a035d..84b3bc4e98 100644
--- a/src/compute_grid.h
+++ b/src/compute_grid.h
@@ -22,7 +22,6 @@ class ComputeGrid : public Compute {
  public:
   ComputeGrid(class LAMMPS *, int, char **);
   ~ComputeGrid() override;
-  void init() override;
   void setup() override;
   void compute_array() override = 0;
 
diff --git a/src/compute_grid_local.cpp b/src/compute_grid_local.cpp
index 5f341680bd..48714962ac 100644
--- a/src/compute_grid_local.cpp
+++ b/src/compute_grid_local.cpp
@@ -70,10 +70,6 @@ ComputeGridLocal::~ComputeGridLocal()
 
 /* ---------------------------------------------------------------------- */
 
-void ComputeGridLocal::init() {}
-
-/* ---------------------------------------------------------------------- */
-
 void ComputeGridLocal::setup()
 {
   deallocate();
diff --git a/src/compute_grid_local.h b/src/compute_grid_local.h
index b34dd2d096..5bc6f2082a 100644
--- a/src/compute_grid_local.h
+++ b/src/compute_grid_local.h
@@ -22,7 +22,6 @@ class ComputeGridLocal : public Compute {
  public:
   ComputeGridLocal(class LAMMPS *, int, char **);
   ~ComputeGridLocal() override;
-  void init() override;
   void setup() override;
   void compute_local() override = 0;
 

From 44436c0eb662fb4e396c8496354bbe59b04e3f31 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 17 Jun 2022 17:24:34 -0600
Subject: [PATCH 398/585] Cleaned up programming style

---
 src/ML-SNAP/compute_sna_atom.cpp       | 151 ++++++++---------
 src/ML-SNAP/compute_sna_atom.h         |   1 +
 src/ML-SNAP/compute_sna_grid.cpp       |  92 +++++-----
 src/ML-SNAP/compute_sna_grid.h         |   2 -
 src/ML-SNAP/compute_sna_grid_local.cpp | 114 ++++++-------
 src/ML-SNAP/compute_sna_grid_local.h   |   2 -
 src/ML-SNAP/compute_snad_atom.cpp      | 157 ++++++++---------
 src/ML-SNAP/compute_snad_atom.h        |   2 +-
 src/ML-SNAP/compute_snap.cpp           | 177 ++++++++++---------
 src/ML-SNAP/compute_snap.h             |   2 +-
 src/ML-SNAP/compute_snav_atom.cpp      | 224 +++++++++++++------------
 src/ML-SNAP/compute_snav_atom.h        |   3 +-
 12 files changed, 460 insertions(+), 467 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp
index 5f24ebeaa6..69f233b1c3 100644
--- a/src/ML-SNAP/compute_sna_atom.cpp
+++ b/src/ML-SNAP/compute_sna_atom.cpp
@@ -30,25 +30,28 @@
 
 using namespace LAMMPS_NS;
 
+#define SNAPCOMPUTENAME "sna/atom"
+
 ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), sna(nullptr),
   radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr)
 
 {
-  double rmin0, rfac0;
+  // code common to all SNAP computes
+
+  double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   int ntypes = atom->ntypes;
-  int nargmin = 6+2*ntypes;
+  int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR,"Illegal compute sna/atom command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
 
   // default values
 
   rmin0 = 0.0;
   switchflag = 1;
   bzeroflag = 1;
-  bnormflag = 0;
   quadraticflag = 0;
   chemflag = 0;
   bnormflag = 0;
@@ -56,32 +59,34 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   switchinnerflag = 0;
   nelements = 1;
 
-  // offset by 1 to match up with types
+  // process required arguments
 
-  memory->create(radelem,ntypes+1,"sna/atom:radelem");
-  memory->create(wjelem,ntypes+1,"sna/atom:wjelem");
+  memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "sna/atom:wjelem");
 
-  rcutfac = atof(arg[3]);
-  rfac0 = atof(arg[4]);
-  twojmax = atoi(arg[5]);
+  rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
+  rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
+  twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
   for (int i = 0; i < ntypes; i++)
-    radelem[i+1] = atof(arg[6+i]);
+    radelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    wjelem[i+1] = atof(arg[6+ntypes+i]);
+    wjelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq,ntypes+1,ntypes+1,"sna/atom:cutsq");
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/atom:cutsq");
   for (int i = 1; i <= ntypes; i++) {
-    cut = 2.0*radelem[i]*rcutfac;
+    cut = 2.0 * radelem[i] * rcutfac;
     if (cut > cutmax) cutmax = cut;
-    cutsq[i][i] = cut*cut;
-    for (int j = i+1; j <= ntypes; j++) {
-      cut = (radelem[i]+radelem[j])*rcutfac;
-      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    cutsq[i][i] = cut * cut;
+    for (int j = i + 1; j <= ntypes; j++) {
+      cut = (radelem[i] + radelem[j]) * rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut * cut;
     }
   }
 
@@ -95,89 +100,85 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"rmin0") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      rmin0 = atof(arg[iarg+1]);
+    if (strcmp(arg[iarg], "rmin0") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      switchflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      bzeroflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      quadraticflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"chem") == 0) {
-      if (iarg+2+ntypes > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
+    } else if (strcmp(arg[iarg], "chem") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
       chemflag = 1;
-      memory->create(map,ntypes+1,"compute_sna_atom:map");
-      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      memory->create(map, ntypes + 1, "compute_sna_grid:map");
+      nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
-        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
-        if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR,"Illegal compute sna/atom command");
-        map[i+1] = jelem;
+        int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        map[i + 1] = jelem;
       }
-      iarg += 2+ntypes;
-    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      bnormflag = atoi(arg[iarg+1]);
+      iarg += 2 + ntypes;
+    } else if (strcmp(arg[iarg], "bnormflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      wselfallflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      switchinnerflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"sinner") == 0) {
+    } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      memory->create(sinnerelem,ntypes+1,"sna/atom:sinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
-        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       sinnerflag = 1;
       iarg += ntypes;
-    } else if (strcmp(arg[iarg],"dinner") == 0) {
+    } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      memory->create(dinnerelem,ntypes+1,"sna/atom:dinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
-        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
-    } else error->all(FLERR,"Illegal compute sna/atom command");
+    } else
+      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR,"Illegal compute sna/atom command: switchinnerflag = 1, missing sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR,"Illegal compute sna/atom command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
-  snaptr = new SNA(lmp, rfac0, twojmax,
-                   rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag,
-                   nelements, switchinnerflag);
+  snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
+                   wselfallflag, nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
-  size_peratom_cols = ncoeff;
-  if (quadraticflag) size_peratom_cols += (ncoeff*(ncoeff+1))/2;
+  nvalues = ncoeff;
+  if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
+
+  // end code common to all SNAP computes
+
+  size_peratom_cols = nvalues;
   peratom_flag = 1;
 
   nmax = 0;
diff --git a/src/ML-SNAP/compute_sna_atom.h b/src/ML-SNAP/compute_sna_atom.h
index 7d1ebfa2f8..059062670f 100644
--- a/src/ML-SNAP/compute_sna_atom.h
+++ b/src/ML-SNAP/compute_sna_atom.h
@@ -50,6 +50,7 @@ class ComputeSNAAtom : public Compute {
   class SNA *snaptr;
   double cutmax;
   int quadraticflag;
+  int nvalues;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index e182b16d64..4c8e4f82ef 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -15,17 +15,11 @@
 
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "memory.h"
 #include "modify.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "neighbor.h"
-#include "pair.h"
 #include "sna.h"
-#include "tokenizer.h"
 #include "update.h"
 
 #include <cmath>
@@ -33,12 +27,11 @@
 
 using namespace LAMMPS_NS;
 
+#define SNAPCOMPUTENAME "sna/grid"
+
 ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
     ComputeGrid(lmp, narg, arg), cutsq(nullptr), radelem(nullptr), wjelem(nullptr)
 {
-  double rfac0, rmin0;
-  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
-
   // skip over arguments used by base class
   // so that argument positions are identical to
   // regular per-atom compute
@@ -46,10 +39,15 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   arg += nargbase;
   narg -= nargbase;
 
+  // code common to all SNAP computes
+
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+
   int ntypes = atom->ntypes;
   int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR, "Illegal compute sna/grid command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
 
   // default values
 
@@ -65,15 +63,19 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem, ntypes + 1, "sna/grid:radelem");    // offset by 1 to match up with types
+  memory->create(radelem, ntypes + 1, "sna/grid:radelem"); // offset by 1 to match up with types
   memory->create(wjelem, ntypes + 1, "sna/grid:wjelem");
 
-  rcutfac = atof(arg[3]);
-  rfac0 = atof(arg[4]);
-  twojmax = atoi(arg[5]);
+  rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
+  rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
+  twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
-  for (int i = 0; i < ntypes; i++) radelem[i + 1] = atof(arg[6 + i]);
-  for (int i = 0; i < ntypes; i++) wjelem[i + 1] = atof(arg[6 + ntypes + i]);
+  for (int i = 0; i < ntypes; i++)
+    radelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + i], false, lmp);
+  for (int i = 0; i < ntypes; i++)
+    wjelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
@@ -101,47 +103,47 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg], "rmin0") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
-      rmin0 = atof(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
-      switchflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
-      bzeroflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
-      quadraticflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "chem") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
       chemflag = 1;
       memory->create(map, ntypes + 1, "compute_sna_grid:map");
       nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute sna/grid command");
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
         map[i + 1] = jelem;
       }
       iarg += 2 + ntypes;
     } else if (strcmp(arg[iarg], "bnormflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
-      bnormflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
-      wselfallflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid command");
-      switchinnerflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
       memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
         sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
@@ -149,25 +151,25 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
       iarg += ntypes;
     } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute sna/grid command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
       memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
         dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
     } else
-      error->all(FLERR, "Illegal compute sna/grid command");
+      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute sna/grid command: switchinnerflag = 1, missing sinner/dinner keyword");
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute sna/grid command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
@@ -175,6 +177,9 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   ncoeff = snaptr->ncoeff;
   nvalues = ncoeff;
   if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
+
+  // end code common to all SNAP computes
+
   size_array_cols = size_array_cols_base + nvalues;
   array_flag = 1;
 }
@@ -195,22 +200,13 @@ ComputeSNAGrid::~ComputeSNAGrid()
 
 void ComputeSNAGrid::init()
 {
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style, "sna/grid") == 0) count++;
-  if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute sna/grid");
+  if ((modify->get_compute_by_style("sna/grid").size() > 1) && (comm->me == 0))
+    error->warning(FLERR, "More than one instance of compute sna/grid");
   snaptr->init();
 }
 
 /* ---------------------------------------------------------------------- */
 
-void ComputeSNAGrid::init_list(int /*id*/, NeighList *ptr)
-{
-  list = ptr;
-}
-
-/* ---------------------------------------------------------------------- */
-
 void ComputeSNAGrid::compute_array()
 {
   invoked_array = update->ntimestep;
diff --git a/src/ML-SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h
index 7eef027ef7..839003dc2e 100644
--- a/src/ML-SNAP/compute_sna_grid.h
+++ b/src/ML-SNAP/compute_sna_grid.h
@@ -29,14 +29,12 @@ class ComputeSNAGrid : public ComputeGrid {
   ComputeSNAGrid(class LAMMPS *, int, char **);
   ~ComputeSNAGrid() override;
   void init() override;
-  void init_list(int, class NeighList *) override;
   void compute_array() override;
   double memory_usage() override;
 
  private:
   int ncoeff;
   double **cutsq;
-  class NeighList *list;
   double rcutfac;
   double *radelem;
   double *wjelem;
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 7359acacbf..d9d66787f4 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -15,17 +15,11 @@
 
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "memory.h"
 #include "modify.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "neighbor.h"
-#include "pair.h"
 #include "sna.h"
-#include "tokenizer.h"
 #include "update.h"
 
 #include <cmath>
@@ -33,12 +27,11 @@
 
 using namespace LAMMPS_NS;
 
+#define SNAPCOMPUTENAME "sna/grid/local"
+
 ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
     ComputeGridLocal(lmp, narg, arg), cutsq(nullptr), radelem(nullptr), wjelem(nullptr)
 {
-  double rfac0, rmin0;
-  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
-
   // skip over arguments used by base class
   // so that argument positions are identical to
   // regular per-atom compute
@@ -46,10 +39,15 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   arg += nargbase;
   narg -= nargbase;
 
+  // code common to all SNAP computes
+
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+
   int ntypes = atom->ntypes;
   int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR, "Illegal compute sna/grid/local command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
 
   // default values
 
@@ -63,23 +61,21 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   switchinnerflag = 0;
   nelements = 1;
 
-  // set local input checks
-
-  int sinnerflag = 0;
-  int dinnerflag = 0;
-
   // process required arguments
 
-  memory->create(radelem, ntypes + 1,
-                 "sna/grid/local:radelem");    // offset by 1 to match up with types
+  memory->create(radelem, ntypes + 1, "sna/grid/local:radelem"); // offset by 1 to match up with types
   memory->create(wjelem, ntypes + 1, "sna/grid/local:wjelem");
 
-  rcutfac = atof(arg[3]);
-  rfac0 = atof(arg[4]);
-  twojmax = atoi(arg[5]);
+  rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
+  rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
+  twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
-  for (int i = 0; i < ntypes; i++) radelem[i + 1] = atof(arg[6 + i]);
-  for (int i = 0; i < ntypes; i++) wjelem[i + 1] = atof(arg[6 + ntypes + i]);
+  for (int i = 0; i < ntypes; i++)
+    radelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + i], false, lmp);
+  for (int i = 0; i < ntypes; i++)
+    wjelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
@@ -96,54 +92,58 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
+  // set local input checks
+
+  int sinnerflag = 0;
+  int dinnerflag = 0;
+
   // process optional args
 
   int iarg = nargmin;
 
   while (iarg < narg) {
     if (strcmp(arg[iarg], "rmin0") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
-      rmin0 = atof(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
-      switchflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
-      bzeroflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
-      quadraticflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "chem") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
       chemflag = 1;
-      memory->create(map, ntypes + 1, "compute_sna_grid_local:map");
+      memory->create(map, ntypes + 1, "compute_sna_grid:map");
       nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR, "Illegal compute sna/grid/local command");
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
         map[i + 1] = jelem;
       }
       iarg += 2 + ntypes;
     } else if (strcmp(arg[iarg], "bnormflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
-      bnormflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
-      wselfallflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
-      switchinnerflag = atoi(arg[iarg + 1]);
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
       memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
         sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
@@ -151,25 +151,25 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
       iarg += ntypes;
     } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute sna/grid/local command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
       memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
         dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
     } else
-      error->all(FLERR, "Illegal compute sna/grid/local command");
+      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR,
-               "Illegal compute sna/grid/local command: switchinnerflag = 1, missing sinner/dinner "
-               "keyword");
+    error->all(
+        FLERR,
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR,
-               "Illegal compute sna/grid/local command: switchinnerflag = 0, unexpected "
-               "sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
@@ -177,6 +177,9 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   ncoeff = snaptr->ncoeff;
   nvalues = ncoeff;
   if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
+
+  // end code common to all SNAP computes
+
   size_local_cols = size_local_cols_base + nvalues;
 }
 
@@ -196,22 +199,13 @@ ComputeSNAGridLocal::~ComputeSNAGridLocal()
 
 void ComputeSNAGridLocal::init()
 {
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style, "sna/grid/local") == 0) count++;
-  if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute sna/grid/local");
+  if ((modify->get_compute_by_style("sna/grid/local").size() > 1) && (comm->me == 0))
+    error->warning(FLERR, "More than one instance of compute sna/grid/local");
   snaptr->init();
 }
 
 /* ---------------------------------------------------------------------- */
 
-void ComputeSNAGridLocal::init_list(int /*id*/, NeighList *ptr)
-{
-  list = ptr;
-}
-
-/* ---------------------------------------------------------------------- */
-
 void ComputeSNAGridLocal::compute_local()
 {
   invoked_array = update->ntimestep;
diff --git a/src/ML-SNAP/compute_sna_grid_local.h b/src/ML-SNAP/compute_sna_grid_local.h
index 760d0de8cc..60f93b92b0 100644
--- a/src/ML-SNAP/compute_sna_grid_local.h
+++ b/src/ML-SNAP/compute_sna_grid_local.h
@@ -29,14 +29,12 @@ class ComputeSNAGridLocal : public ComputeGridLocal {
   ComputeSNAGridLocal(class LAMMPS *, int, char **);
   ~ComputeSNAGridLocal() override;
   void init() override;
-  void init_list(int, class NeighList *) override;
   void compute_local() override;
   double memory_usage() override;
 
  private:
   int ncoeff;
   double **cutsq;
-  class NeighList *list;
   double rcutfac;
   double *radelem;
   double *wjelem;
diff --git a/src/ML-SNAP/compute_snad_atom.cpp b/src/ML-SNAP/compute_snad_atom.cpp
index 838d8a85c9..c9a88da535 100644
--- a/src/ML-SNAP/compute_snad_atom.cpp
+++ b/src/ML-SNAP/compute_snad_atom.cpp
@@ -30,24 +30,27 @@
 
 using namespace LAMMPS_NS;
 
+#define SNAPCOMPUTENAME "snad/atom"
+
 ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snad(nullptr),
   radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr)
 {
+  // code common to all SNAP computes
+
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   int ntypes = atom->ntypes;
-  int nargmin = 6+2*ntypes;
+  int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR,"Illegal compute snad/atom command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
 
   // default values
 
   rmin0 = 0.0;
   switchflag = 1;
   bzeroflag = 1;
-  bnormflag = 0;
   quadraticflag = 0;
   chemflag = 0;
   bnormflag = 0;
@@ -57,28 +60,32 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem,ntypes+1,"snad/atom:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem,ntypes+1,"snad/atom:wjelem");
-  rcutfac = atof(arg[3]);
-  rfac0 = atof(arg[4]);
-  twojmax = atoi(arg[5]);
+  memory->create(radelem, ntypes + 1, "snad/atom:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "snad/atom:wjelem");
+
+  rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
+  rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
+  twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
+
   for (int i = 0; i < ntypes; i++)
-    radelem[i+1] = atof(arg[6+i]);
+    radelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    wjelem[i+1] = atof(arg[6+ntypes+i]);
+    wjelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq,ntypes+1,ntypes+1,"snad/atom:cutsq");
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "snad/atom:cutsq");
   for (int i = 1; i <= ntypes; i++) {
-    cut = 2.0*radelem[i]*rcutfac;
+    cut = 2.0 * radelem[i] * rcutfac;
     if (cut > cutmax) cutmax = cut;
-    cutsq[i][i] = cut*cut;
-    for (int j = i+1; j <= ntypes; j++) {
-      cut = (radelem[i]+radelem[j])*rcutfac;
-      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    cutsq[i][i] = cut * cut;
+    for (int j = i + 1; j <= ntypes; j++) {
+      cut = (radelem[i] + radelem[j]) * rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut * cut;
     }
   }
 
@@ -92,93 +99,87 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"rmin0") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      rmin0 = atof(arg[iarg+1]);
+    if (strcmp(arg[iarg], "rmin0") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      bzeroflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      switchflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      quadraticflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"chem") == 0) {
-      if (iarg+2+ntypes > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
+    } else if (strcmp(arg[iarg], "chem") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
       chemflag = 1;
-      memory->create(map,ntypes+1,"compute_snad_atom:map");
-      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      memory->create(map, ntypes + 1, "compute_sna_grid:map");
+      nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
-        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
-        if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR,"Illegal compute snad/atom command");
-        map[i+1] = jelem;
+        int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        map[i + 1] = jelem;
       }
-      iarg += 2+ntypes;
-    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      bnormflag = atoi(arg[iarg+1]);
+      iarg += 2 + ntypes;
+    } else if (strcmp(arg[iarg], "bnormflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      wselfallflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      switchinnerflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"sinner") == 0) {
+    } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      memory->create(sinnerelem,ntypes+1,"snad/atom:sinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
-        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       sinnerflag = 1;
       iarg += ntypes;
-    } else if (strcmp(arg[iarg],"dinner") == 0) {
+    } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      memory->create(dinnerelem,ntypes+1,"snad/atom:dinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
-        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
-    } else error->all(FLERR,"Illegal compute snad/atom command");
+    } else
+      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR,"Illegal compute snad/atom command: switchinnerflag = 1, missing sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR,"Illegal compute snad/atom command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
-
-  snaptr = new SNA(lmp, rfac0, twojmax,
-                   rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag,
-                   nelements, switchinnerflag);
+  snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
+                   wselfallflag, nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
-  nperdim = ncoeff;
-  if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2;
-  yoffset = nperdim;
-  zoffset = 2*nperdim;
-  size_peratom_cols = 3*nperdim*atom->ntypes;
+  nvalues = ncoeff;
+  if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
+
+  // end code common to all SNAP computes
+
+  yoffset = nvalues;
+  zoffset = 2*nvalues;
+  size_peratom_cols = 3*nvalues*atom->ntypes;
   comm_reverse = size_peratom_cols;
   peratom_flag = 1;
 
@@ -289,7 +290,7 @@ void ComputeSNADAtom::compute_peratom()
       // const int typeoffset = threencoeff*(atom->type[i]-1);
       // const int quadraticoffset = threencoeff*atom->ntypes +
       //   threencoeffq*(atom->type[i]-1);
-      const int typeoffset = 3*nperdim*(atom->type[i]-1);
+      const int typeoffset = 3*nvalues*(atom->type[i]-1);
 
       // insure rij, inside, and typej  are of size jnum
 
diff --git a/src/ML-SNAP/compute_snad_atom.h b/src/ML-SNAP/compute_snad_atom.h
index 0cdb075daf..ac27e10769 100644
--- a/src/ML-SNAP/compute_snad_atom.h
+++ b/src/ML-SNAP/compute_snad_atom.h
@@ -37,7 +37,7 @@ class ComputeSNADAtom : public Compute {
 
  private:
   int nmax;
-  int ncoeff, nperdim, yoffset, zoffset;
+  int ncoeff, nvalues, yoffset, zoffset;
   double **cutsq;
   class NeighList *list;
   double **snad;
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 83f56e338c..64daaa4c1e 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -32,6 +32,8 @@ using namespace LAMMPS_NS;
 
 enum{SCALAR,VECTOR,ARRAY};
 
+#define SNAPCOMPUTENAME "snap"
+
 ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snap(nullptr),
   snapall(nullptr), snap_peratom(nullptr), radelem(nullptr), wjelem(nullptr),
@@ -41,13 +43,15 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   array_flag = 1;
   extarray = 0;
 
+  // code common to all SNAP computes
+
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   int ntypes = atom->ntypes;
-  int nargmin = 6+2*ntypes;
+  int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR,"Illegal compute snap command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
 
   // default values
 
@@ -55,7 +59,6 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   switchflag = 1;
   bzeroflag = 1;
   quadraticflag = 0;
-  bikflag = 0;
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
@@ -64,28 +67,32 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem,ntypes+1,"snap:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem,ntypes+1,"snap:wjelem");
-  rcutfac = atof(arg[3]);
-  rfac0 = atof(arg[4]);
-  twojmax = atoi(arg[5]);
+  memory->create(radelem, ntypes + 1, "snap:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "snap:wjelem");
+
+  rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
+  rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
+  twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
+
   for (int i = 0; i < ntypes; i++)
-    radelem[i+1] = atof(arg[6+i]);
+    radelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    wjelem[i+1] = atof(arg[6+ntypes+i]);
+    wjelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq,ntypes+1,ntypes+1,"snap:cutsq");
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "snap:cutsq");
   for (int i = 1; i <= ntypes; i++) {
-    cut = 2.0*radelem[i]*rcutfac;
+    cut = 2.0 * radelem[i] * rcutfac;
     if (cut > cutmax) cutmax = cut;
-    cutsq[i][i] = cut*cut;
-    for (int j = i+1; j <= ntypes; j++) {
-      cut = (radelem[i]+radelem[j])*rcutfac;
-      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    cutsq[i][i] = cut * cut;
+    for (int j = i + 1; j <= ntypes; j++) {
+      cut = (radelem[i] + radelem[j]) * rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut * cut;
     }
   }
 
@@ -99,107 +106,97 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"rmin0") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      rmin0 = atof(arg[iarg+1]);
+    if (strcmp(arg[iarg], "rmin0") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      bzeroflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      switchflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      quadraticflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"chem") == 0) {
-      if (iarg+2+ntypes > narg)
-        error->all(FLERR,"Illegal compute snap command");
+    } else if (strcmp(arg[iarg], "chem") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
       chemflag = 1;
-      memory->create(map,ntypes+1,"compute_snap:map");
-      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      memory->create(map, ntypes + 1, "compute_sna_grid:map");
+      nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
-        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
-        if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR,"Illegal compute snap command");
-        map[i+1] = jelem;
+        int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        map[i + 1] = jelem;
       }
-      iarg += 2+ntypes;
-    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      bnormflag = atoi(arg[iarg+1]);
+      iarg += 2 + ntypes;
+    } else if (strcmp(arg[iarg], "bnormflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      wselfallflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"bikflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      bikflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      switchinnerflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"sinner") == 0) {
+    } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      memory->create(sinnerelem,ntypes+1,"snap:sinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
-        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       sinnerflag = 1;
       iarg += ntypes;
-    } else if (strcmp(arg[iarg],"dinner") == 0) {
+    } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      memory->create(dinnerelem,ntypes+1,"snap:dinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
-        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
-    } else error->all(FLERR,"Illegal compute snap command");
+    } else
+      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR,"Illegal compute snap command: switchinnerflag = 1, missing sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR,"Illegal compute snap command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
-  snaptr = new SNA(lmp, rfac0, twojmax,
-                   rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag,
-                   nelements, switchinnerflag);
+  snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
+                   wselfallflag, nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
-  nperdim = ncoeff;
-  if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2;
+  nvalues = ncoeff;
+  if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
+
+  // end code common to all SNAP computes
+
   ndims_force = 3;
   ndims_virial = 6;
-  yoffset = nperdim;
-  zoffset = 2*nperdim;
+  yoffset = nvalues;
+  zoffset = 2*nvalues;
   natoms = atom->natoms;
   bik_rows = 1;
   if (bikflag) bik_rows = natoms;
   size_array_rows = bik_rows+ndims_force*natoms+ndims_virial;
-  size_array_cols = nperdim*atom->ntypes+1;
+  size_array_cols = nvalues*atom->ntypes+1;
   lastcol = size_array_cols-1;
 
   ndims_peratom = ndims_force;
-  size_peratom = ndims_peratom*nperdim*atom->ntypes;
+  size_peratom = ndims_peratom*nvalues*atom->ntypes;
 
   nmax = 0;
 }
@@ -341,8 +338,8 @@ void ComputeSnap::compute_array()
       const double radi = radelem[itype];
       const int* const jlist = firstneigh[i];
       const int jnum = numneigh[i];
-      const int typeoffset_local = ndims_peratom*nperdim*(itype-1);
-      const int typeoffset_global = nperdim*(itype-1);
+      const int typeoffset_local = ndims_peratom*nvalues*(itype-1);
+      const int typeoffset_global = nvalues*(itype-1);
 
       // insure rij, inside, and typej  are of size jnum
 
@@ -481,9 +478,9 @@ void ComputeSnap::compute_array()
   // accumulate bispectrum force contributions to global array
 
   for (int itype = 0; itype < atom->ntypes; itype++) {
-    const int typeoffset_local = ndims_peratom*nperdim*itype;
-    const int typeoffset_global = nperdim*itype;
-    for (int icoeff = 0; icoeff < nperdim; icoeff++) {
+    const int typeoffset_local = ndims_peratom*nvalues*itype;
+    const int typeoffset_global = nvalues*itype;
+    for (int icoeff = 0; icoeff < nvalues; icoeff++) {
       for (int i = 0; i < ntotal; i++) {
         double *snadi = snap_peratom[i]+typeoffset_local;
         int iglobal = atom->tag[i];
@@ -549,10 +546,10 @@ void ComputeSnap::dbdotr_compute()
   int nall = atom->nlocal + atom->nghost;
   for (int i = 0; i < nall; i++)
     for (int itype = 0; itype < atom->ntypes; itype++) {
-      const int typeoffset_local = ndims_peratom*nperdim*itype;
-      const int typeoffset_global = nperdim*itype;
+      const int typeoffset_local = ndims_peratom*nvalues*itype;
+      const int typeoffset_global = nvalues*itype;
       double *snadi = snap_peratom[i]+typeoffset_local;
-      for (int icoeff = 0; icoeff < nperdim; icoeff++) {
+      for (int icoeff = 0; icoeff < nvalues; icoeff++) {
         double dbdx = snadi[icoeff];
         double dbdy = snadi[icoeff+yoffset];
         double dbdz = snadi[icoeff+zoffset];
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index bc0670e2c7..9f4162d6c4 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -35,7 +35,7 @@ class ComputeSnap : public Compute {
 
  private:
   int natoms, nmax, size_peratom, lastcol;
-  int ncoeff, nperdim, yoffset, zoffset;
+  int ncoeff, nvalues, yoffset, zoffset;
   int ndims_peratom, ndims_force, ndims_virial;
   double **cutsq;
   class NeighList *list;
diff --git a/src/ML-SNAP/compute_snav_atom.cpp b/src/ML-SNAP/compute_snav_atom.cpp
index 0baa4bc110..b2fa24b231 100644
--- a/src/ML-SNAP/compute_snav_atom.cpp
+++ b/src/ML-SNAP/compute_snav_atom.cpp
@@ -21,6 +21,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "force.h"
+#include "pair.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
@@ -29,24 +30,27 @@
 
 using namespace LAMMPS_NS;
 
+#define SNAPCOMPUTENAME "snav/atom"
+
 ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snav(nullptr),
   radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr)
 {
+  // code common to all SNAP computes
+
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   int ntypes = atom->ntypes;
-  int nargmin = 6+2*ntypes;
+  int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR,"Illegal compute snav/atom command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
 
   // default values
 
   rmin0 = 0.0;
   switchflag = 1;
   bzeroflag = 1;
-  bnormflag = 0;
   quadraticflag = 0;
   chemflag = 0;
   bnormflag = 0;
@@ -56,24 +60,32 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem,ntypes+1,"snav/atom:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem,ntypes+1,"snav/atom:wjelem");
-  rcutfac = atof(arg[3]);
-  rfac0 = atof(arg[4]);
-  twojmax = atoi(arg[5]);
+  memory->create(radelem, ntypes + 1, "snav/atom:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "snav/atom:wjelem");
+
+  rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
+  rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
+  twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
+
   for (int i = 0; i < ntypes; i++)
-    radelem[i+1] = atof(arg[6+i]);
+    radelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    wjelem[i+1] = atof(arg[6+ntypes+i]);
+    wjelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
+
   // construct cutsq
+
   double cut;
-  memory->create(cutsq,ntypes+1,ntypes+1,"snav/atom:cutsq");
+  cutmax = 0.0;
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "snav/atom:cutsq");
   for (int i = 1; i <= ntypes; i++) {
-    cut = 2.0*radelem[i]*rcutfac;
-    cutsq[i][i] = cut*cut;
-    for (int j = i+1; j <= ntypes; j++) {
-      cut = (radelem[i]+radelem[j])*rcutfac;
-      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    cut = 2.0 * radelem[i] * rcutfac;
+    if (cut > cutmax) cutmax = cut;
+    cutsq[i][i] = cut * cut;
+    for (int j = i + 1; j <= ntypes; j++) {
+      cut = (radelem[i] + radelem[j]) * rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut * cut;
     }
   }
 
@@ -87,90 +99,85 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"rmin0") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      rmin0 = atof(arg[iarg+1]);
+    if (strcmp(arg[iarg], "rmin0") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      switchflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      bzeroflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      quadraticflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"chem") == 0) {
-      if (iarg+2+ntypes > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
+    } else if (strcmp(arg[iarg], "chem") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
       chemflag = 1;
-      memory->create(map,ntypes+1,"compute_sna_atom:map");
-      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      memory->create(map, ntypes + 1, "compute_sna_grid:map");
+      nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
-        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
-        if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR,"Illegal compute snav/atom command");
-        map[i+1] = jelem;
+        int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        map[i + 1] = jelem;
       }
-      iarg += 2+ntypes;
-    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      bnormflag = atoi(arg[iarg+1]);
+      iarg += 2 + ntypes;
+    } else if (strcmp(arg[iarg], "bnormflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      wselfallflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      switchinnerflag = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"sinner") == 0) {
+    } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      memory->create(sinnerelem,ntypes+1,"snav/atom:sinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
-        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       sinnerflag = 1;
       iarg += ntypes;
-    } else if (strcmp(arg[iarg],"dinner") == 0) {
+    } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      memory->create(dinnerelem,ntypes+1,"snav/atom:dinnerelem");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
-        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
+        dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
-    } else error->all(FLERR,"Illegal compute snav/atom command");
+    } else
+      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR,"Illegal compute snav/atom command: switchinnerflag = 1, missing sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR,"Illegal compute snav/atom command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+    error->all(
+        FLERR,
+        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
-  snaptr = new SNA(lmp, rfac0, twojmax,
-                   rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag,
-                   nelements, switchinnerflag);
+  snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
+                   wselfallflag, nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
-  nperdim = ncoeff;
-  if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2;
-  size_peratom_cols = 6*nperdim*atom->ntypes;
+  nvalues = ncoeff;
+  if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
+
+  // end code common to all SNAP computes
+
+   size_peratom_cols = 6*nvalues*atom->ntypes;
   comm_reverse = size_peratom_cols;
   peratom_flag = 1;
 
@@ -203,10 +210,9 @@ void ComputeSNAVAtom::init()
 {
   if (force->pair == nullptr)
     error->all(FLERR,"Compute snav/atom requires a pair style be defined");
-   // TODO: Not sure what to do with this error check since cutoff radius is not
-  // a single number
- //if (sqrt(cutsq) > force->pair->cutforce)
-   // error->all(FLERR,"Compute snav/atom cutoff is longer than pairwise cutoff");
+
+  if (cutmax > force->pair->cutforce)
+    error->all(FLERR,"Compute snav/atom cutoff is longer than pairwise cutoff");
 
   // need an occasional full neighbor list
 
@@ -280,7 +286,7 @@ void ComputeSNAVAtom::compute_peratom()
       const int* const jlist = firstneigh[i];
       const int jnum = numneigh[i];
 
-      const int typeoffset = 6*nperdim*(atom->type[i]-1);
+      const int typeoffset = 6*nvalues*(atom->type[i]-1);
 
       // insure rij, inside, and typej  are of size jnum
 
@@ -339,17 +345,17 @@ void ComputeSNAVAtom::compute_peratom()
 
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
           snavi[icoeff]           += snaptr->dblist[icoeff][0]*xtmp;
-          snavi[icoeff+nperdim]   += snaptr->dblist[icoeff][1]*ytmp;
-          snavi[icoeff+2*nperdim] += snaptr->dblist[icoeff][2]*ztmp;
-          snavi[icoeff+3*nperdim] += snaptr->dblist[icoeff][1]*ztmp;
-          snavi[icoeff+4*nperdim] += snaptr->dblist[icoeff][0]*ztmp;
-          snavi[icoeff+5*nperdim] += snaptr->dblist[icoeff][0]*ytmp;
+          snavi[icoeff+nvalues]   += snaptr->dblist[icoeff][1]*ytmp;
+          snavi[icoeff+2*nvalues] += snaptr->dblist[icoeff][2]*ztmp;
+          snavi[icoeff+3*nvalues] += snaptr->dblist[icoeff][1]*ztmp;
+          snavi[icoeff+4*nvalues] += snaptr->dblist[icoeff][0]*ztmp;
+          snavi[icoeff+5*nvalues] += snaptr->dblist[icoeff][0]*ytmp;
           snavj[icoeff]           -= snaptr->dblist[icoeff][0]*x[j][0];
-          snavj[icoeff+nperdim]   -= snaptr->dblist[icoeff][1]*x[j][1];
-          snavj[icoeff+2*nperdim] -= snaptr->dblist[icoeff][2]*x[j][2];
-          snavj[icoeff+3*nperdim] -= snaptr->dblist[icoeff][1]*x[j][2];
-          snavj[icoeff+4*nperdim] -= snaptr->dblist[icoeff][0]*x[j][2];
-          snavj[icoeff+5*nperdim] -= snaptr->dblist[icoeff][0]*x[j][1];
+          snavj[icoeff+nvalues]   -= snaptr->dblist[icoeff][1]*x[j][1];
+          snavj[icoeff+2*nvalues] -= snaptr->dblist[icoeff][2]*x[j][2];
+          snavj[icoeff+3*nvalues] -= snaptr->dblist[icoeff][1]*x[j][2];
+          snavj[icoeff+4*nvalues] -= snaptr->dblist[icoeff][0]*x[j][2];
+          snavj[icoeff+5*nvalues] -= snaptr->dblist[icoeff][0]*x[j][1];
         }
 
         if (quadraticflag) {
@@ -369,17 +375,17 @@ void ComputeSNAVAtom::compute_peratom()
             double dbytmp = bi*biy;
             double dbztmp = bi*biz;
             snavi[ncount] +=           dbxtmp*xtmp;
-            snavi[ncount+nperdim] +=   dbytmp*ytmp;
-            snavi[ncount+2*nperdim] += dbztmp*ztmp;
-            snavi[ncount+3*nperdim] += dbytmp*ztmp;
-            snavi[ncount+4*nperdim] += dbxtmp*ztmp;
-            snavi[ncount+5*nperdim] += dbxtmp*ytmp;
+            snavi[ncount+nvalues] +=   dbytmp*ytmp;
+            snavi[ncount+2*nvalues] += dbztmp*ztmp;
+            snavi[ncount+3*nvalues] += dbytmp*ztmp;
+            snavi[ncount+4*nvalues] += dbxtmp*ztmp;
+            snavi[ncount+5*nvalues] += dbxtmp*ytmp;
             snavj[ncount] -=            dbxtmp*x[j][0];
-            snavj[ncount+nperdim] -=    dbytmp*x[j][1];
-            snavj[ncount+2*nperdim] -=  dbztmp*x[j][2];
-            snavj[ncount+3*nperdim] -=  dbytmp*x[j][2];
-            snavj[ncount+4*nperdim] -=  dbxtmp*x[j][2];
-            snavj[ncount+5*nperdim] -=  dbxtmp*x[j][1];
+            snavj[ncount+nvalues] -=    dbytmp*x[j][1];
+            snavj[ncount+2*nvalues] -=  dbztmp*x[j][2];
+            snavj[ncount+3*nvalues] -=  dbytmp*x[j][2];
+            snavj[ncount+4*nvalues] -=  dbxtmp*x[j][2];
+            snavj[ncount+5*nvalues] -=  dbxtmp*x[j][1];
             ncount++;
 
             // upper-triangular elements of quadratic matrix
@@ -392,17 +398,17 @@ void ComputeSNAVAtom::compute_peratom()
               double dbztmp = bi*snaptr->dblist[jcoeff][2]
                 + biz*snaptr->blist[jcoeff];
               snavi[ncount] +=           dbxtmp*xtmp;
-              snavi[ncount+nperdim] +=   dbytmp*ytmp;
-              snavi[ncount+2*nperdim] += dbztmp*ztmp;
-              snavi[ncount+3*nperdim] += dbytmp*ztmp;
-              snavi[ncount+4*nperdim] += dbxtmp*ztmp;
-              snavi[ncount+5*nperdim] += dbxtmp*ytmp;
+              snavi[ncount+nvalues] +=   dbytmp*ytmp;
+              snavi[ncount+2*nvalues] += dbztmp*ztmp;
+              snavi[ncount+3*nvalues] += dbytmp*ztmp;
+              snavi[ncount+4*nvalues] += dbxtmp*ztmp;
+              snavi[ncount+5*nvalues] += dbxtmp*ytmp;
               snavj[ncount] -=           dbxtmp*x[j][0];
-              snavj[ncount+nperdim] -=   dbytmp*x[j][1];
-              snavj[ncount+2*nperdim] -= dbztmp*x[j][2];
-              snavj[ncount+3*nperdim] -= dbytmp*x[j][2];
-              snavj[ncount+4*nperdim] -= dbxtmp*x[j][2];
-              snavj[ncount+5*nperdim] -= dbxtmp*x[j][1];
+              snavj[ncount+nvalues] -=   dbytmp*x[j][1];
+              snavj[ncount+2*nvalues] -= dbztmp*x[j][2];
+              snavj[ncount+3*nvalues] -= dbytmp*x[j][2];
+              snavj[ncount+4*nvalues] -= dbxtmp*x[j][2];
+              snavj[ncount+5*nvalues] -= dbxtmp*x[j][1];
               ncount++;
             }
           }
diff --git a/src/ML-SNAP/compute_snav_atom.h b/src/ML-SNAP/compute_snav_atom.h
index 1eb84d8df7..2eac0b7b28 100644
--- a/src/ML-SNAP/compute_snav_atom.h
+++ b/src/ML-SNAP/compute_snav_atom.h
@@ -37,7 +37,7 @@ class ComputeSNAVAtom : public Compute {
 
  private:
   int nmax;
-  int ncoeff, nperdim;
+  int ncoeff, nvalues;
   double **cutsq;
   class NeighList *list;
   double **snav;
@@ -50,6 +50,7 @@ class ComputeSNAVAtom : public Compute {
   double *sinnerelem;
   double *dinnerelem;
   class SNA *snaptr;
+  double cutmax;
   int quadraticflag;
 };
 

From 3ff998fdb0bff166355eeb2b61694b1a4ecc359d Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 17 Jun 2022 17:31:58 -0600
Subject: [PATCH 399/585] Restricted style string matching

---
 src/ML-SNAP/compute_sna_grid.cpp       | 2 +-
 src/ML-SNAP/compute_sna_grid_local.cpp | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 4c8e4f82ef..2a9b9bf672 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -200,7 +200,7 @@ ComputeSNAGrid::~ComputeSNAGrid()
 
 void ComputeSNAGrid::init()
 {
-  if ((modify->get_compute_by_style("sna/grid").size() > 1) && (comm->me == 0))
+  if ((modify->get_compute_by_style("^sna/grid$").size() > 1) && (comm->me == 0))
     error->warning(FLERR, "More than one instance of compute sna/grid");
   snaptr->init();
 }
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index d9d66787f4..aa18d4c84d 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -199,7 +199,7 @@ ComputeSNAGridLocal::~ComputeSNAGridLocal()
 
 void ComputeSNAGridLocal::init()
 {
-  if ((modify->get_compute_by_style("sna/grid/local").size() > 1) && (comm->me == 0))
+  if ((modify->get_compute_by_style("^sna/grid/local$").size() > 1) && (comm->me == 0))
     error->warning(FLERR, "More than one instance of compute sna/grid/local");
   snaptr->init();
 }

From cbc7669a4f43a4e7180444afbd00311c554de857 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 19:37:26 -0400
Subject: [PATCH 400/585] apply clang-format

---
 src/ML-SNAP/compute_sna_grid.cpp       | 22 +++++++++-------------
 src/ML-SNAP/compute_sna_grid_local.cpp | 23 ++++++++++-------------
 2 files changed, 19 insertions(+), 26 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 2a9b9bf672..90df726687 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -63,19 +63,16 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem, ntypes + 1, "sna/grid:radelem"); // offset by 1 to match up with types
+  memory->create(radelem, ntypes + 1, "sna/grid:radelem");    // offset by 1 to match up with types
   memory->create(wjelem, ntypes + 1, "sna/grid:wjelem");
 
   rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
   rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
   twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
+  for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    radelem[i + 1] =
-        utils::numeric(FLERR, arg[6 + i], false, lmp);
-  for (int i = 0; i < ntypes; i++)
-    wjelem[i + 1] =
-        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
+    wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
@@ -125,7 +122,8 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
       nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        if (jelem < 0 || jelem >= nelements)
+          error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
         map[i + 1] = jelem;
       }
       iarg += 2 + ntypes;
@@ -162,14 +160,12 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
+    error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME,
+               " command: switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+    error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME,
+               " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index aa18d4c84d..3da5ef4e8a 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -63,19 +63,17 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem, ntypes + 1, "sna/grid/local:radelem"); // offset by 1 to match up with types
+  memory->create(radelem, ntypes + 1,
+                 "sna/grid/local:radelem");    // offset by 1 to match up with types
   memory->create(wjelem, ntypes + 1, "sna/grid/local:wjelem");
 
   rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
   rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
   twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
+  for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    radelem[i + 1] =
-        utils::numeric(FLERR, arg[6 + i], false, lmp);
-  for (int i = 0; i < ntypes; i++)
-    wjelem[i + 1] =
-        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
+    wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
@@ -125,7 +123,8 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
       nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        if (jelem < 0 || jelem >= nelements)
+          error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
         map[i + 1] = jelem;
       }
       iarg += 2 + ntypes;
@@ -162,14 +161,12 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
+    error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME,
+               " command: switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+    error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME,
+               " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);

From 34e7fa92ab1f0d0b85845d34e22e24515ec7e9af Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 19:44:13 -0400
Subject: [PATCH 401/585] simplify using fmt

---
 src/ML-SNAP/compute_sna_atom.cpp       | 32 ++++++++++-----------
 src/ML-SNAP/compute_sna_grid.cpp       | 39 +++++++++++++-------------
 src/ML-SNAP/compute_sna_grid_local.cpp | 39 +++++++++++++-------------
 src/ML-SNAP/compute_snad_atom.cpp      | 32 ++++++++++-----------
 src/ML-SNAP/compute_snap.cpp           | 32 ++++++++++-----------
 src/ML-SNAP/compute_snav_atom.cpp      | 32 ++++++++++-----------
 6 files changed, 98 insertions(+), 108 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp
index 69f233b1c3..daec59e3f0 100644
--- a/src/ML-SNAP/compute_sna_atom.cpp
+++ b/src/ML-SNAP/compute_sna_atom.cpp
@@ -30,8 +30,6 @@
 
 using namespace LAMMPS_NS;
 
-#define SNAPCOMPUTENAME "sna/atom"
-
 ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), sna(nullptr),
   radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr)
@@ -45,7 +43,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   int ntypes = atom->ntypes;
   int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style);
 
   // default values
 
@@ -101,47 +99,47 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg], "rmin0") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "chem") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       chemflag = 1;
       memory->create(map, ntypes + 1, "compute_sna_grid:map");
       nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute {} command", style);
         map[i + 1] = jelem;
       }
       iarg += 2 + ntypes;
     } else if (strcmp(arg[iarg], "bnormflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
         sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
@@ -149,25 +147,25 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
       iarg += ntypes;
     } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
         dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
     } else
-      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      error->all(FLERR, "Illegal compute {} command", style);
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword");
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 90df726687..f8da915051 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -27,8 +27,6 @@
 
 using namespace LAMMPS_NS;
 
-#define SNAPCOMPUTENAME "sna/grid"
-
 ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
     ComputeGrid(lmp, narg, arg), cutsq(nullptr), radelem(nullptr), wjelem(nullptr)
 {
@@ -47,7 +45,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   int ntypes = atom->ntypes;
   int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style);
 
   // default values
 
@@ -100,48 +98,47 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg], "rmin0") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "chem") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       chemflag = 1;
       memory->create(map, ntypes + 1, "compute_sna_grid:map");
       nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute {} command", style);
         map[i + 1] = jelem;
       }
       iarg += 2 + ntypes;
     } else if (strcmp(arg[iarg], "bnormflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
         sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
@@ -149,23 +146,25 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
       iarg += ntypes;
     } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
         dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
     } else
-      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      error->all(FLERR, "Illegal compute {} command", style);
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME,
-               " command: switchinnerflag = 1, missing sinner/dinner keyword");
+    error->all(FLERR,
+               "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
+               style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME,
-               " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+    error->all(FLERR,
+               "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
+               style);
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 3da5ef4e8a..079ecac319 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -27,8 +27,6 @@
 
 using namespace LAMMPS_NS;
 
-#define SNAPCOMPUTENAME "sna/grid/local"
-
 ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
     ComputeGridLocal(lmp, narg, arg), cutsq(nullptr), radelem(nullptr), wjelem(nullptr)
 {
@@ -47,7 +45,7 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   int ntypes = atom->ntypes;
   int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style);
 
   // default values
 
@@ -101,48 +99,47 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg], "rmin0") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "chem") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       chemflag = 1;
       memory->create(map, ntypes + 1, "compute_sna_grid:map");
       nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute {} command", style);
         map[i + 1] = jelem;
       }
       iarg += 2 + ntypes;
     } else if (strcmp(arg[iarg], "bnormflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
         sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
@@ -150,23 +147,25 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
       iarg += ntypes;
     } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
         dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
     } else
-      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      error->all(FLERR, "Illegal compute {} command", style);
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME,
-               " command: switchinnerflag = 1, missing sinner/dinner keyword");
+    error->all(FLERR,
+               "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
+               style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME,
-               " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+    error->all(FLERR,
+               "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
+               style);
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_snad_atom.cpp b/src/ML-SNAP/compute_snad_atom.cpp
index c9a88da535..623eb16268 100644
--- a/src/ML-SNAP/compute_snad_atom.cpp
+++ b/src/ML-SNAP/compute_snad_atom.cpp
@@ -30,8 +30,6 @@
 
 using namespace LAMMPS_NS;
 
-#define SNAPCOMPUTENAME "snad/atom"
-
 ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snad(nullptr),
   radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr)
@@ -44,7 +42,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   int ntypes = atom->ntypes;
   int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style);
 
   // default values
 
@@ -100,47 +98,47 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg], "rmin0") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "chem") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       chemflag = 1;
       memory->create(map, ntypes + 1, "compute_sna_grid:map");
       nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute {} command", style);
         map[i + 1] = jelem;
       }
       iarg += 2 + ntypes;
     } else if (strcmp(arg[iarg], "bnormflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
         sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
@@ -148,25 +146,25 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
       iarg += ntypes;
     } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
         dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
     } else
-      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      error->all(FLERR, "Illegal compute {} command", style);
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword");
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 64daaa4c1e..2aa503021c 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -32,8 +32,6 @@ using namespace LAMMPS_NS;
 
 enum{SCALAR,VECTOR,ARRAY};
 
-#define SNAPCOMPUTENAME "snap"
-
 ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snap(nullptr),
   snapall(nullptr), snap_peratom(nullptr), radelem(nullptr), wjelem(nullptr),
@@ -51,7 +49,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   int ntypes = atom->ntypes;
   int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style);
 
   // default values
 
@@ -107,47 +105,47 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg], "rmin0") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "chem") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       chemflag = 1;
       memory->create(map, ntypes + 1, "compute_sna_grid:map");
       nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute {} command", style);
         map[i + 1] = jelem;
       }
       iarg += 2 + ntypes;
     } else if (strcmp(arg[iarg], "bnormflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
         sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
@@ -155,25 +153,25 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
       iarg += ntypes;
     } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
         dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
     } else
-      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      error->all(FLERR, "Illegal compute {} command", style);
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword");
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_snav_atom.cpp b/src/ML-SNAP/compute_snav_atom.cpp
index b2fa24b231..74d52e231a 100644
--- a/src/ML-SNAP/compute_snav_atom.cpp
+++ b/src/ML-SNAP/compute_snav_atom.cpp
@@ -30,8 +30,6 @@
 
 using namespace LAMMPS_NS;
 
-#define SNAPCOMPUTENAME "snav/atom"
-
 ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snav(nullptr),
   radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr)
@@ -44,7 +42,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   int ntypes = atom->ntypes;
   int nargmin = 6 + 2 * ntypes;
 
-  if (narg < nargmin) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+  if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style);
 
   // default values
 
@@ -100,47 +98,47 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg], "rmin0") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "chem") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       chemflag = 1;
       memory->create(map, ntypes + 1, "compute_sna_grid:map");
       nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute {} command", style);
         map[i + 1] = jelem;
       }
       iarg += 2 + ntypes;
     } else if (strcmp(arg[iarg], "bnormflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
       for (int i = 0; i < ntypes; i++)
         sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
@@ -148,25 +146,25 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
       iarg += ntypes;
     } else if (strcmp(arg[iarg], "dinner") == 0) {
       iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
       memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
       for (int i = 0; i < ntypes; i++)
         dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
       dinnerflag = 1;
       iarg += ntypes;
     } else
-      error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command");
+      error->all(FLERR, "Illegal compute {} command", style);
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword");
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword");
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);

From b3fea1cb71d1f3e47dceacf07e0d252bd9670fdd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 19:48:09 -0400
Subject: [PATCH 402/585] make spellchecker happy

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

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 242defe614..f6946b421d 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -252,7 +252,7 @@ layout in the global array.
 Compute *sna/grid/local* calculates bispectrum components of a regular
 grid of points similarly to compute *sna/grid* described above.
 However, because the array is local, it contains only rows for grid points
-that are local to the processor subdomain. The global grid
+that are local to the processor sub-domain. The global grid
 of :math:`nx \times ny \times nz` points is still laid out in space the same as for *sna/grid*,
 but grid points are strictly partitioned, so that every grid point appears in
 one and only one local array.  The array contains one row for each of the

From eb69bb28b8c266d4c41848b8dfb0945130f81e1d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 21:52:57 -0400
Subject: [PATCH 403/585] add missing style index entries

---
 doc/src/compute_sna_atom.rst | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index f6946b421d..354a9a8fa6 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -2,6 +2,8 @@
 .. index:: compute snad/atom
 .. index:: compute snav/atom
 .. index:: compute snap
+.. index:: compute sna/grid
+.. index:: compute sna/grid/local
 
 compute sna/atom command
 ========================

From f831a776beb5318c4249ad77b2ac5f71d75e7b54 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 Jun 2022 22:25:32 -0400
Subject: [PATCH 404/585] correct python example

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

diff --git a/doc/src/Howto_structured_data.rst b/doc/src/Howto_structured_data.rst
index 4ea6c28086..18a5dfd775 100644
--- a/doc/src/Howto_structured_data.rst
+++ b/doc/src/Howto_structured_data.rst
@@ -184,7 +184,7 @@ frame.
 
 .. code-block:: python
 
-   import re, yaml
+   import yaml
    import pandas as pd
 
    try:
@@ -193,7 +193,7 @@ frame.
        from yaml import SafeLoader as Loader
 
    with open("ave.yaml") as f:
-       ave = yaml.load(docs, Loader=Loader)
+       ave = yaml.load(f, Loader=Loader)
 
    keys = ave['keywords']
    df = {}

From 063fc47f6478c272d01cdb002e5152d66ec0a828 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 19 Jun 2022 06:38:14 -0400
Subject: [PATCH 405/585] tweak to avoid test failure on FreeBSD

---
 unittest/force-styles/tests/manybody-pair-pace_product.yaml   | 2 +-
 unittest/force-styles/tests/manybody-pair-pace_recursive.yaml | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/unittest/force-styles/tests/manybody-pair-pace_product.yaml b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
index 1e82029777..b178586ab2 100644
--- a/unittest/force-styles/tests/manybody-pair-pace_product.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:48 2022
-epsilon: 1e-12
+epsilon: 5e-12
 skip_tests:
 prerequisites: ! |
   pair pace
diff --git a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
index f20440c85d..6105debb67 100644
--- a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 10 Mar 2021
 date_generated: Wed Apr  7 19:30:07 2021
-epsilon: 1e-12
+epsilon: 5e-12
 prerequisites: ! |
   pair pace
 pre_commands: ! |

From de4558aa07fef7301dd6352761b03fc89fb501f4 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 19 Jun 2022 09:58:01 -0600
Subject: [PATCH 406/585] Tweaked error messages

---
 src/ML-SNAP/compute_sna_atom.cpp       |  9 +++++---
 src/ML-SNAP/compute_sna_grid.cpp       | 30 +++++++++++++++----------
 src/ML-SNAP/compute_sna_grid_local.cpp | 31 +++++++++++++++-----------
 src/ML-SNAP/compute_snad_atom.cpp      | 18 +++++++++------
 src/ML-SNAP/compute_snap.cpp           | 15 ++++++++-----
 src/ML-SNAP/compute_snav_atom.cpp      | 20 ++++++++++-------
 6 files changed, 74 insertions(+), 49 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp
index daec59e3f0..9dce3d6e6d 100644
--- a/src/ML-SNAP/compute_sna_atom.cpp
+++ b/src/ML-SNAP/compute_sna_atom.cpp
@@ -35,7 +35,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr)
 
 {
-  // code common to all SNAP computes
+  // begin code common to all SNAP computes
 
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
@@ -160,12 +160,15 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
+	style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
+	style);
+	
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index f8da915051..dc92ee2b15 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -37,7 +37,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   arg += nargbase;
   narg -= nargbase;
 
-  // code common to all SNAP computes
+  // begin code common to all SNAP computes
 
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
@@ -61,22 +61,25 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem, ntypes + 1, "sna/grid:radelem");    // offset by 1 to match up with types
-  memory->create(wjelem, ntypes + 1, "sna/grid:wjelem");
+  memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "sna/atom:wjelem");
 
   rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
   rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
   twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
-  for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
+    radelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + i], false, lmp);
+  for (int i = 0; i < ntypes; i++)
+    wjelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/grid:cutsq");
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/atom:cutsq");
   for (int i = 1; i <= ntypes; i++) {
     cut = 2.0 * radelem[i] * rcutfac;
     if (cut > cutmax) cutmax = cut;
@@ -157,14 +160,17 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR,
-               "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
-               style);
+    error->all(
+        FLERR,
+        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
+	style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR,
-               "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
-               style);
+    error->all(
+        FLERR,
+        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
+	style);
+	
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 079ecac319..8b0121b9ce 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -37,7 +37,7 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   arg += nargbase;
   narg -= nargbase;
 
-  // code common to all SNAP computes
+  // begin code common to all SNAP computes
 
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
@@ -61,23 +61,25 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem, ntypes + 1,
-                 "sna/grid/local:radelem");    // offset by 1 to match up with types
-  memory->create(wjelem, ntypes + 1, "sna/grid/local:wjelem");
+  memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "sna/atom:wjelem");
 
   rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
   rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
   twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
-  for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
+    radelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + i], false, lmp);
+  for (int i = 0; i < ntypes; i++)
+    wjelem[i + 1] =
+        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/grid/local:cutsq");
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/atom:cutsq");
   for (int i = 1; i <= ntypes; i++) {
     cut = 2.0 * radelem[i] * rcutfac;
     if (cut > cutmax) cutmax = cut;
@@ -158,14 +160,17 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR,
-               "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
-               style);
+    error->all(
+        FLERR,
+        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
+	style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR,
-               "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
-               style);
+    error->all(
+        FLERR,
+        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
+	style);
+	
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_snad_atom.cpp b/src/ML-SNAP/compute_snad_atom.cpp
index 623eb16268..1cd2278b00 100644
--- a/src/ML-SNAP/compute_snad_atom.cpp
+++ b/src/ML-SNAP/compute_snad_atom.cpp
@@ -34,7 +34,8 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snad(nullptr),
   radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr)
 {
-  // code common to all SNAP computes
+
+  // begin code common to all SNAP computes
 
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
@@ -58,8 +59,8 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem, ntypes + 1, "snad/atom:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem, ntypes + 1, "snad/atom:wjelem");
+  memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "sna/atom:wjelem");
 
   rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
   rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
@@ -76,7 +77,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq, ntypes + 1, ntypes + 1, "snad/atom:cutsq");
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/atom:cutsq");
   for (int i = 1; i <= ntypes; i++) {
     cut = 2.0 * radelem[i] * rcutfac;
     if (cut > cutmax) cutmax = cut;
@@ -159,12 +160,15 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
+	style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
+	style);
+	
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
@@ -174,7 +178,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
 
   // end code common to all SNAP computes
-
+  
   yoffset = nvalues;
   zoffset = 2*nvalues;
   size_peratom_cols = 3*nvalues*atom->ntypes;
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 2aa503021c..fb10fa0fbe 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -41,7 +41,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   array_flag = 1;
   extarray = 0;
 
-  // code common to all SNAP computes
+  // begin code common to all SNAP computes
 
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
@@ -65,8 +65,8 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem, ntypes + 1, "snap:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem, ntypes + 1, "snap:wjelem");
+  memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "sna/atom:wjelem");
 
   rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
   rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
@@ -83,7 +83,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq, ntypes + 1, ntypes + 1, "snap:cutsq");
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/atom:cutsq");
   for (int i = 1; i <= ntypes; i++) {
     cut = 2.0 * radelem[i] * rcutfac;
     if (cut > cutmax) cutmax = cut;
@@ -166,12 +166,15 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
+	style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
+	style);
+	
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_snav_atom.cpp b/src/ML-SNAP/compute_snav_atom.cpp
index 74d52e231a..4b7b0caa64 100644
--- a/src/ML-SNAP/compute_snav_atom.cpp
+++ b/src/ML-SNAP/compute_snav_atom.cpp
@@ -34,7 +34,8 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snav(nullptr),
   radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr)
 {
-  // code common to all SNAP computes
+
+  // begin code common to all SNAP computes
 
   double rfac0, rmin0;
   int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
@@ -58,8 +59,8 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem, ntypes + 1, "snav/atom:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem, ntypes + 1, "snav/atom:wjelem");
+  memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "sna/atom:wjelem");
 
   rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
   rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
@@ -76,7 +77,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq, ntypes + 1, ntypes + 1, "snav/atom:cutsq");
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/atom:cutsq");
   for (int i = 1; i <= ntypes; i++) {
     cut = 2.0 * radelem[i] * rcutfac;
     if (cut > cutmax) cutmax = cut;
@@ -159,12 +160,15 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
+	style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword");
+        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
+	style);
+	
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
@@ -174,8 +178,8 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
 
   // end code common to all SNAP computes
-
-   size_peratom_cols = 6*nvalues*atom->ntypes;
+  
+  size_peratom_cols = 6*nvalues*atom->ntypes;
   comm_reverse = size_peratom_cols;
   peratom_flag = 1;
 

From f632cff8f245d18d0696b17f02342a0e1c609681 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 19 Jun 2022 16:11:37 -0400
Subject: [PATCH 407/585] remove excess text and re-apply clang-format

---
 src/ML-SNAP/compute_sna_atom.cpp       |  9 ++++-----
 src/ML-SNAP/compute_sna_grid.cpp       | 24 +++++++++---------------
 src/ML-SNAP/compute_sna_grid_local.cpp | 24 +++++++++---------------
 src/ML-SNAP/compute_snad_atom.cpp      |  9 ++++-----
 src/ML-SNAP/compute_snap.cpp           |  9 ++++-----
 src/ML-SNAP/compute_snav_atom.cpp      |  9 ++++-----
 6 files changed, 34 insertions(+), 50 deletions(-)

diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp
index 9dce3d6e6d..1d2190d50d 100644
--- a/src/ML-SNAP/compute_sna_atom.cpp
+++ b/src/ML-SNAP/compute_sna_atom.cpp
@@ -160,15 +160,14 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
-	style);
+        "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
+        style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
-	style);
-	
+        "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
+        style);
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index dc92ee2b15..ac267112b1 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -61,19 +61,16 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types
+  memory->create(radelem, ntypes + 1, "sna/atom:radelem");    // offset by 1 to match up with types
   memory->create(wjelem, ntypes + 1, "sna/atom:wjelem");
 
   rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
   rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
   twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
+  for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    radelem[i + 1] =
-        utils::numeric(FLERR, arg[6 + i], false, lmp);
-  for (int i = 0; i < ntypes; i++)
-    wjelem[i + 1] =
-        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
+    wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
@@ -160,17 +157,14 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
-	style);
+    error->all(FLERR,
+               "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
+               style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
-	style);
-	
+    error->all(FLERR,
+               "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
+               style);
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 8b0121b9ce..059f177696 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -61,19 +61,16 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
   // process required arguments
 
-  memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types
+  memory->create(radelem, ntypes + 1, "sna/atom:radelem");    // offset by 1 to match up with types
   memory->create(wjelem, ntypes + 1, "sna/atom:wjelem");
 
   rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
   rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
   twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
+  for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    radelem[i + 1] =
-        utils::numeric(FLERR, arg[6 + i], false, lmp);
-  for (int i = 0; i < ntypes; i++)
-    wjelem[i + 1] =
-        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
+    wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
@@ -160,17 +157,14 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
-	style);
+    error->all(FLERR,
+               "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
+               style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
-	style);
-	
+    error->all(FLERR,
+               "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
+               style);
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_snad_atom.cpp b/src/ML-SNAP/compute_snad_atom.cpp
index 1cd2278b00..9d080508f5 100644
--- a/src/ML-SNAP/compute_snad_atom.cpp
+++ b/src/ML-SNAP/compute_snad_atom.cpp
@@ -160,15 +160,14 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
-	style);
+        "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
+        style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
-	style);
-	
+        "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
+        style);
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index fb10fa0fbe..d1f75f8382 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -166,15 +166,14 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
-	style);
+        "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
+        style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
-	style);
-	
+        "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
+        style);
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
diff --git a/src/ML-SNAP/compute_snav_atom.cpp b/src/ML-SNAP/compute_snav_atom.cpp
index 4b7b0caa64..27c304b424 100644
--- a/src/ML-SNAP/compute_snav_atom.cpp
+++ b/src/ML-SNAP/compute_snav_atom.cpp
@@ -160,15 +160,14 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   if (switchinnerflag && !(sinnerflag && dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 1, missing sinner/dinner keyword",
-	style);
+        "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
+        style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(
         FLERR,
-        "Illegal compute {} command:, style switchinnerflag = 0, unexpected sinner/dinner keyword",
-	style);
-	
+        "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
+        style);
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);

From 4881b232d30a0a53d8a63ca43d75ec6f336225ba Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 19 Jun 2022 16:28:55 -0400
Subject: [PATCH 408/585] whitespace

---
 src/ML-SNAP/compute_snad_atom.cpp | 2 +-
 src/ML-SNAP/compute_snav_atom.cpp | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/ML-SNAP/compute_snad_atom.cpp b/src/ML-SNAP/compute_snad_atom.cpp
index 9d080508f5..12839629a9 100644
--- a/src/ML-SNAP/compute_snad_atom.cpp
+++ b/src/ML-SNAP/compute_snad_atom.cpp
@@ -177,7 +177,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
 
   // end code common to all SNAP computes
-  
+
   yoffset = nvalues;
   zoffset = 2*nvalues;
   size_peratom_cols = 3*nvalues*atom->ntypes;
diff --git a/src/ML-SNAP/compute_snav_atom.cpp b/src/ML-SNAP/compute_snav_atom.cpp
index 27c304b424..949dda8e5c 100644
--- a/src/ML-SNAP/compute_snav_atom.cpp
+++ b/src/ML-SNAP/compute_snav_atom.cpp
@@ -177,7 +177,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
 
   // end code common to all SNAP computes
-  
+
   size_peratom_cols = 6*nvalues*atom->ntypes;
   comm_reverse = size_peratom_cols;
   peratom_flag = 1;

From 3828c857f7bfaa9e688604618e0c8055907ac0c0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 Jun 2022 18:10:19 -0400
Subject: [PATCH 409/585] accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS
 with local computes

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

diff --git a/src/library.cpp b/src/library.cpp
index 079534d663..de655d74d0 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -1749,6 +1749,7 @@ void *lammps_extract_compute(void *handle, const char *id, int style, int type)
       if (type == LMP_TYPE_SCALAR) return (void *) &compute->size_local_rows;  /* for backward compatibility */
       if (type == LMP_TYPE_VECTOR) return (void *) compute->vector_local;
       if (type == LMP_TYPE_ARRAY) return (void *) compute->array_local;
+      if (type == LMP_SIZE_VECTOR) return (void *) &compute->size_local_rows;  /* alias for LMP_SIZE_ROWS */
       if (type == LMP_SIZE_ROWS) return (void *) &compute->size_local_rows;
       if (type == LMP_SIZE_COLS) return (void *) &compute->size_local_cols;
     }

From ffc5b12c5fcd97dccf7e4321c3a450be1d326fda Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 Jun 2022 18:10:57 -0400
Subject: [PATCH 410/585] correct handling data of local computes which always
 needs to check rows and cols

---
 python/lammps/numpy_wrapper.py | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py
index 3619728081..ce0cb35e47 100644
--- a/python/lammps/numpy_wrapper.py
+++ b/python/lammps/numpy_wrapper.py
@@ -165,7 +165,7 @@ class numpy_wrapper:
     """
     value = self.lmp.extract_compute(cid, cstyle, ctype)
 
-    if cstyle in (LMP_STYLE_GLOBAL, LMP_STYLE_LOCAL):
+    if cstyle == LMP_STYLE_GLOBAL:
       if ctype == LMP_TYPE_VECTOR:
         nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_VECTOR)
         return self.darray(value, nrows)
@@ -173,6 +173,13 @@ class numpy_wrapper:
         nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS)
         ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
         return self.darray(value, nrows, ncols)
+    elif cstyle == LMP_STYLE_LOCAL:
+      nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS)
+      ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
+      if ncols == 0:
+        return self.darray(value, nrows)
+      else:
+        return self.darray(value, nrows, ncols)
     elif cstyle == LMP_STYLE_ATOM:
       if ctype == LMP_TYPE_VECTOR:
         nlocal = self.lmp.extract_global("nlocal")

From ac615059a7aa85643e378bcb85f8b5e7cf764c72 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 Jun 2022 18:15:02 -0400
Subject: [PATCH 411/585] update some linewraps for 100 col limit

---
 python/lammps/core.py | 37 +++++++++++++------------------------
 1 file changed, 13 insertions(+), 24 deletions(-)

diff --git a/python/lammps/core.py b/python/lammps/core.py
index 23002b210c..930a40a4b0 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -188,20 +188,17 @@ class lammps(object):
       [c_void_p,POINTER(c_double),POINTER(c_double),c_double,c_double,c_double]
     self.lib.lammps_reset_box.restype = None
 
-    self.lib.lammps_gather_atoms.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
     self.lib.lammps_gather_atoms.restype = None
 
-    self.lib.lammps_gather_atoms_concat.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather_atoms_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
     self.lib.lammps_gather_atoms_concat.restype = None
 
     self.lib.lammps_gather_atoms_subset.argtypes = \
       [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
     self.lib.lammps_gather_atoms_subset.restype = None
 
-    self.lib.lammps_scatter_atoms.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_scatter_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
     self.lib.lammps_scatter_atoms.restype = None
 
     self.lib.lammps_scatter_atoms_subset.argtypes = \
@@ -211,20 +208,17 @@ class lammps(object):
     self.lib.lammps_gather_bonds.argtypes = [c_void_p,c_void_p]
     self.lib.lammps_gather_bonds.restype = None
 
-    self.lib.lammps_gather.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
     self.lib.lammps_gather.restype = None
 
-    self.lib.lammps_gather_concat.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
     self.lib.lammps_gather_concat.restype = None
 
     self.lib.lammps_gather_subset.argtypes = \
       [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
     self.lib.lammps_gather_subset.restype = None
 
-    self.lib.lammps_scatter.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_scatter.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
     self.lib.lammps_scatter.restype = None
 
     self.lib.lammps_scatter_subset.argtypes = \
@@ -244,7 +238,8 @@ class lammps(object):
     self.lib.lammps_neighlist_num_elements.argtypes = [c_void_p, c_int]
     self.lib.lammps_neighlist_num_elements.restype  = c_int
 
-    self.lib.lammps_neighlist_element_neighbors.argtypes = [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))]
+    self.lib.lammps_neighlist_element_neighbors.argtypes = \
+      [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))]
     self.lib.lammps_neighlist_element_neighbors.restype  = None
 
     self.lib.lammps_is_running.argtypes = [c_void_p]
@@ -368,11 +363,9 @@ class lammps(object):
             if type(cmdargs[i]) is str:
               cmdargs[i] = cmdargs[i].encode()
           cargs = (c_char_p*narg)(*cmdargs)
-          self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, \
-                                           MPI_Comm, c_void_p]
+          self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, MPI_Comm, c_void_p]
         else:
-          self.lib.lammps_open.argtypes = [c_int, c_char_p, \
-                                           MPI_Comm, c_void_p]
+          self.lib.lammps_open.argtypes = [c_int, c_char_p, MPI_Comm, c_void_p]
 
         self.opened = 1
         comm_ptr = self.MPI._addressof(comm)
@@ -390,8 +383,7 @@ class lammps(object):
             if type(cmdargs[i]) is str:
               cmdargs[i] = cmdargs[i].encode()
           cargs = (c_char_p*narg)(*cmdargs)
-          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, \
-                                                  c_void_p]
+          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, c_void_p]
           self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None))
         else:
           self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p, c_void_p]
@@ -963,17 +955,14 @@ class lammps(object):
       return ptr
 
     elif ctype == LMP_SIZE_COLS:
-      if cstyle == LMP_STYLE_GLOBAL  \
-         or cstyle == LMP_STYLE_ATOM \
-         or cstyle == LMP_STYLE_LOCAL:
+      if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_ATOM or cstyle == LMP_STYLE_LOCAL:
         self.lib.lammps_extract_compute.restype = POINTER(c_int)
         with ExceptionCheck(self):
           ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
         return ptr[0]
 
     elif ctype == LMP_SIZE_VECTOR or ctype == LMP_SIZE_ROWS:
-      if cstyle == LMP_STYLE_GLOBAL  \
-         or cstyle == LMP_STYLE_LOCAL:
+      if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_LOCAL:
         self.lib.lammps_extract_compute.restype = POINTER(c_int)
         with ExceptionCheck(self):
           ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)

From 78129f9078b39b97bcc0c1601ef7dd3d1de4ebd1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 Jun 2022 18:23:20 -0400
Subject: [PATCH 412/585] update embedded docs for LMP_SIZE_VECTOR update for
 extract_compute()

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

diff --git a/src/library.cpp b/src/library.cpp
index de655d74d0..cdc0a812c5 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -1659,14 +1659,18 @@ lists the available options.
      - LMP_TYPE_ARRAY
      - ``double **``
      - Local data array
+   * - LMP_STYLE_LOCAL
+     - LMP_SIZE_VECTOR
+     - ``int *``
+     - Alias for using LMP_SIZE_ROWS
    * - LMP_STYLE_LOCAL
      - LMP_SIZE_ROWS
      - ``int *``
-     - Number of local data rows
+     - Number of local array rows or length of vector
    * - LMP_STYLE_LOCAL
      - LMP_SIZE_COLS
      - ``int *``
-     - Number of local data columns
+     - Number of local array columns, 0 if vector
 
 .. warning::
 

From 033af0c507b4be72ef9cdfb240aa0dc34762fb50 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 Jun 2022 18:48:50 -0400
Subject: [PATCH 413/585] add unit test for extracting local vector and array
 via numpy

---
 unittest/python/python-numpy.py | 38 ++++++++++++++++++++++++++-------
 1 file changed, 30 insertions(+), 8 deletions(-)

diff --git a/unittest/python/python-numpy.py b/unittest/python/python-numpy.py
index 010255a81e..7cbae8e48d 100644
--- a/unittest/python/python-numpy.py
+++ b/unittest/python/python-numpy.py
@@ -93,17 +93,39 @@ class PythonNumpy(unittest.TestCase):
         # TODO
         pass
 
-    def testExtractComputeLocalScalar(self):
-        # TODO
-        pass
-
     def testExtractComputeLocalVector(self):
-        # TODO
-        pass
+        self.lmp.command("region       box block 0 2 0 2 0 2")
+        self.lmp.command("create_box 1 box")
+        self.lmp.command("create_atoms 1 single 1.0 1.0 1.0")
+        self.lmp.command("create_atoms 1 single 1.0 1.0 1.5")
+        self.lmp.command("mass 1 1.0")
+        self.lmp.command("pair_style lj/cut 1.9")
+        self.lmp.command("pair_coeff 1 1 1.0 1.0")
+        self.lmp.command("compute r0 all pair/local dist")
+        self.lmp.command("run 0 post no")
+        values = self.lmp.numpy.extract_compute("r0", LMP_STYLE_LOCAL, LMP_TYPE_VECTOR)
+        self.assertEqual(values.ndim, 1)
+        self.assertEqual(values.size, 2)
+        self.assertEqual(values[0], 0.5)
+        self.assertEqual(values[1], 1.5)
 
     def testExtractComputeLocalArray(self):
-        # TODO
-        pass
+        self.lmp.command("region       box block 0 2 0 2 0 2")
+        self.lmp.command("create_box 1 box")
+        self.lmp.command("create_atoms 1 single 1.0 1.0 1.0")
+        self.lmp.command("create_atoms 1 single 1.0 1.0 1.5")
+        self.lmp.command("mass 1 1.0")
+        self.lmp.command("pair_style lj/cut 1.9")
+        self.lmp.command("pair_coeff 1 1 1.0 1.0")
+        self.lmp.command("compute r0 all pair/local dist dx dy dz")
+        self.lmp.command("run 0 post no")
+        values = self.lmp.numpy.extract_compute("r0", LMP_STYLE_LOCAL, LMP_TYPE_ARRAY)
+        self.assertEqual(values.ndim, 2)
+        self.assertEqual(values.size, 8)
+        self.assertEqual(values[0,0], 0.5)
+        self.assertEqual(values[0,3], -0.5)
+        self.assertEqual(values[1,0], 1.5)
+        self.assertEqual(values[1,3], 1.5)
 
     def testExtractAtomDeprecated(self):
         self.lmp.command("units lj")

From ec46510d2e33e09cd23641ec0a3dcb9b0d35017a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 Jun 2022 23:07:01 -0400
Subject: [PATCH 414/585] add local extract_compute() tests

---
 unittest/python/python-commands.py | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py
index 58a0772510..cd77fa21a1 100644
--- a/unittest/python/python-commands.py
+++ b/unittest/python/python-commands.py
@@ -1,6 +1,8 @@
 
 import sys,os,unittest,ctypes
-from lammps import lammps, LMP_VAR_ATOM, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, LAMMPS_DOUBLE_2D, LAMMPS_AUTODETECT
+from lammps import lammps, LMP_VAR_ATOM, LMP_STYLE_GLOBAL, LMP_STYLE_LOCAL
+from lammps import LMP_TYPE_VECTOR, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS
+from lammps import LAMMPS_DOUBLE_2D, LAMMPS_AUTODETECT
 
 has_manybody=False
 try:
@@ -311,6 +313,14 @@ create_atoms 1 single &
         self.assertEqual(minval,1.0)
         self.assertEqual(maxval,2.1)
 
+        ndist1 = self.lmp.extract_compute("dist",LMP_STYLE_LOCAL,LMP_SIZE_VECTOR)
+        ndist2 = self.lmp.extract_compute("dist",LMP_STYLE_LOCAL,LMP_SIZE_ROWS)
+        ndist3 = self.lmp.extract_compute("dist",LMP_STYLE_LOCAL,LMP_SIZE_COLS)
+
+        self.assertEqual(ndist1,21)
+        self.assertEqual(ndist2,21)
+        self.assertEqual(ndist3,0)
+
         self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut"),-1)
         self.assertNotEqual(self.lmp.find_compute_neighlist("dist"),-1)
         self.assertEqual(self.lmp.find_compute_neighlist("xxx"),-1)

From ad20e54638cfb2a70f529c56090a2c7035b50022 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 Jun 2022 23:19:00 -0400
Subject: [PATCH 415/585] fix typos

---
 tools/msi2lmp/src/msi2lmp.c | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c
index 87cffb4e6e..3136678023 100644
--- a/tools/msi2lmp/src/msi2lmp.c
+++ b/tools/msi2lmp/src/msi2lmp.c
@@ -66,9 +66,9 @@
 *  The program is started by supplying information at the command prompt
 * according to the usage described below.
 *
-*  USAGE: msi2lmp3 ROOTNAME {-print #} {-class #} {-frc FRC_FILE} {-ignore} {-nocenter} {-oldstyle}
+*  USAGE: msi2lmp ROOTNAME {-print #} {-class #} {-frc FRC_FILE} {-ignore} {-nocenter} {-oldstyle}
 *
-*  -- msi2lmp3 is the name of the executable
+*  -- msi2lmp is the name of the executable
 *  -- ROOTNAME is the base name of the .car and .mdf files
 *  -- all opther flags are optional and can be abbreviated (e.g. -p instead of -print)
 *

From 6815b27cd5436ddc5484229004aeb019e3b0a2e0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 21 Jun 2022 08:52:11 -0400
Subject: [PATCH 416/585] step version strings for the next patch release

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

diff --git a/doc/lammps.1 b/doc/lammps.1
index cfeb23aadb..5f1c25867e 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "2 June 2022" "2022-6-2"
+.TH LAMMPS "1" "23 June 2022" "2022-6-23"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 2 June 2022
+\- Molecular Dynamics Simulator.  Version 23 June 2022
 
 .SH SYNOPSIS
 .B lmp
diff --git a/src/version.h b/src/version.h
index 60ed7ad75f..4b95d1c910 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "2 Jun 2022"
+#define LAMMPS_VERSION "23 Jun 2022"

From f4342ea7e40feaa7196ab8bbd01d54a3b7fd7dcc Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 21 Jun 2022 15:03:22 -0600
Subject: [PATCH 417/585] use new version of MDI lib and include Python support

---
 lib/mdi/Install.py   | 2 +-
 lib/mdi/Makefile.gcc | 2 +-
 lib/mdi/Makefile.icc | 2 +-
 lib/mdi/Makefile.mpi | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py
index a439da34d2..48d4952f9b 100644
--- a/lib/mdi/Install.py
+++ b/lib/mdi/Install.py
@@ -34,7 +34,7 @@ make lib-meam args="-m ifort"   # build MEAM lib with custom Makefile.ifort (usi
 
 # settings
 
-version = "1.3.2"
+version = "1.4.1"
 url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version
 
 # known checksums for different MDI versions. used to validate the download.
diff --git a/lib/mdi/Makefile.gcc b/lib/mdi/Makefile.gcc
index ef8a96f5ad..a67209202b 100644
--- a/lib/mdi/Makefile.gcc
+++ b/lib/mdi/Makefile.gcc
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -Dlanguage=C -D CMAKE_C_COMPILER=gcc ../MDI_Library; make
+	cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=gcc ../MDI_Library; make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------
diff --git a/lib/mdi/Makefile.icc b/lib/mdi/Makefile.icc
index d70ff28f97..eac6ba087f 100644
--- a/lib/mdi/Makefile.icc
+++ b/lib/mdi/Makefile.icc
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -Dlanguage=C -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icc ../MDI_Library; make
+	cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icc ../MDI_Library; make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------
diff --git a/lib/mdi/Makefile.mpi b/lib/mdi/Makefile.mpi
index cff60f5e0b..0a40520c95 100644
--- a/lib/mdi/Makefile.mpi
+++ b/lib/mdi/Makefile.mpi
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -Dlanguage=CXX -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make
+	cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------

From 7d49ad5924d3d3121983f2d57b2ac86395f0b96e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 21 Jun 2022 19:30:42 -0400
Subject: [PATCH 418/585] enable remap for restarting by default, add noremap
 option

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

diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index b42dcce1ca..a7fb5a828d 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -61,9 +61,10 @@ void ReadRestart::command(int narg, char **arg)
 
   // check for remap option
 
-  int remapflag = 0;
+  int remapflag = 1;
   if (narg == 2) {
-    if (strcmp(arg[1],"remap") == 0) remapflag = 1;
+    if (strcmp(arg[1],"noremap") == 0) remapflag = 0;
+    else if (strcmp(arg[1],"remap") == 0) remapflag = 1; // for backward compatibility
     else error->all(FLERR,"Illegal read_restart command");
   }
 
@@ -643,8 +644,7 @@ void ReadRestart::header()
       int dimension = read_int();
       domain->dimension = dimension;
       if (domain->dimension == 2 && domain->zperiodic == 0)
-        error->all(FLERR,
-                   "Cannot run 2d simulation with non-periodic Z dimension");
+        error->all(FLERR, "Cannot run 2d simulation with non-periodic Z dimension");
 
     // read nprocs from restart file, warn if different
 

From b0f4ef8a39f684b5663071ad45c48b789bce723a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 21 Jun 2022 20:19:13 -0400
Subject: [PATCH 419/585] update docs for noremap option to read_restart

---
 doc/src/read_restart.rst                    | 67 ++++++++++-----------
 doc/utils/sphinx-config/false_positives.txt |  1 +
 2 files changed, 34 insertions(+), 34 deletions(-)

diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst
index 4d68167560..b593fd51ae 100644
--- a/doc/src/read_restart.rst
+++ b/doc/src/read_restart.rst
@@ -11,7 +11,7 @@ Syntax
    read_restart file flag
 
 * file = name of binary restart file to read in
-* flag = remap (optional)
+* flag = noremap (optional)
 
 Examples
 """"""""
@@ -19,39 +19,36 @@ Examples
 .. code-block:: LAMMPS
 
    read_restart save.10000
-   read_restart save.10000 remap
+   read_restart save.10000 noremap
    read_restart restart.*
    read_restart restart.*.mpiio
-   read_restart poly.*.% remap
+   read_restart poly.*.% noremap
 
 Description
 """""""""""
 
 Read in a previously saved system configuration from a restart file.
 This allows continuation of a previous run.  Details about what
-information is stored (and not stored) in a restart file is given
-below.  Basically this operation will re-create the simulation box
-with all its atoms and their attributes as well as some related global
-settings, at the point in time it was written to the restart file by a
-previous simulation.  The simulation box will be partitioned into a
-regular 3d grid of rectangular bricks, one per processor, based on the
-number of processors in the current simulation and the settings of the
+information is stored (and not stored) in a restart file is given below.
+Basically this operation will re-create the simulation box with all its
+atoms and their attributes as well as some related global settings, at
+the point in time it was written to the restart file by a previous
+simulation.  The simulation box will be partitioned into a regular 3d
+grid of rectangular bricks, one per processor, based on the number of
+processors in the current simulation and the settings of the
 :doc:`processors <processors>` command.  The partitioning can later be
-changed by the :doc:`balance <balance>` or :doc:`fix balance <fix_balance>` commands.
+changed by the :doc:`balance <balance>` or :doc:`fix balance
+<fix_balance>` commands.
 
 .. note::
 
-   Normally, restart files are written by the
-   :doc:`restart <restart>` or :doc:`write_restart <write_restart>` commands
-   so that all atoms in the restart file are inside the simulation box.
-   If this is not the case, the read_restart command will print an error
-   that atoms were "lost" when the file is read.  This error should be
-   reported to the LAMMPS developers so the invalid writing of the
-   restart file can be fixed.  If you still wish to use the restart file,
-   the optional *remap* flag can be appended to the read_restart command.
-   This should avoid the error, by explicitly remapping each atom back
-   into the simulation box, updating image flags for the atom
-   appropriately.
+   When restart files are read, atoms are explicitly remapped back into
+   the simulation box and image flags updated accordingly.  In most
+   cases this will not make a difference since writing a restart file
+   will also trigger a rebuild of the neighbor lists and remapping of
+   atoms into the simulation box.  This extra remap results in some
+   overhead that can be avoided by appending the optional *noremap* flag
+   to the read_restart command.
 
 Restart files are saved in binary format to enable exact restarts,
 meaning that the trajectories of a restarted run will precisely match
@@ -65,7 +62,8 @@ certain settings such as those set by the :doc:`newton <newton>` or
 these cases.
 
 Certain fixes will not restart exactly, though they should provide
-statistically similar results.  These include :doc:`fix shake <fix_shake>` and :doc:`fix langevin <fix_langevin>`.
+statistically similar results.  These include :doc:`fix shake
+<fix_shake>` and :doc:`fix langevin <fix_langevin>`.
 
 Certain pair styles will not restart exactly, though they should
 provide statistically similar results.  This is because the forces
@@ -81,18 +79,19 @@ produced the restart file, it could be a LAMMPS bug, so consider
 :doc:`reporting it <Errors_bugs>` if you think the behavior is a bug.
 
 Because restart files are binary, they may not be portable to other
-machines.  In this case, you can use the :doc:`-restart command-line switch <Run_options>` to convert a restart file to a data file.
+machines.  In this case, you can use the :doc:`-restart command-line
+switch <Run_options>` to convert a restart file to a data file.
 
-Similar to how restart files are written (see the
-:doc:`write_restart <write_restart>` and :doc:`restart <restart>`
-commands), the restart filename can contain two wild-card characters.
-If a "\*" appears in the filename, the directory is searched for all
-filenames that match the pattern where "\*" is replaced with a timestep
-value.  The file with the largest timestep value is read in.  Thus,
-this effectively means, read the latest restart file.  It's useful if
-you want your script to continue a run from where it left off.  See
-the :doc:`run <run>` command and its "upto" option for how to specify
-the run command so it does not need to be changed either.
+Similar to how restart files are written (see the :doc:`write_restart
+<write_restart>` and :doc:`restart <restart>` commands), the restart
+filename can contain two wild-card characters.  If a "\*" appears in the
+filename, the directory is searched for all filenames that match the
+pattern where "\*" is replaced with a timestep value.  The file with the
+largest timestep value is read in.  Thus, this effectively means, read
+the latest restart file.  It's useful if you want your script to
+continue a run from where it left off.  See the :doc:`run <run>` command
+and its "upto" option for how to specify the run command so it does not
+need to be changed either.
 
 If a "%" character appears in the restart filename, LAMMPS expects a
 set of multiple files to exist.  The :doc:`restart <restart>` and
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index b42cff262a..cce6e92d05 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2369,6 +2369,7 @@ nopreliminary
 Nord
 norder
 Nordlund
+noremap
 normals
 normx
 normy

From b0c673d8564629f35c1ed9de081ca1837536c83f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 21 Jun 2022 20:37:20 -0400
Subject: [PATCH 420/585] updates from Karl Hammond to adjust his email and
 correct an error message

---
 examples/COUPLE/fortran2/LAMMPS-wrapper.cpp      | 4 ++--
 examples/COUPLE/fortran2/LAMMPS-wrapper.h        | 4 ++--
 examples/COUPLE/fortran2/LAMMPS.F90              | 2 +-
 examples/COUPLE/fortran2/README                  | 5 ++---
 examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp  | 4 ++--
 examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h    | 4 ++--
 examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp | 4 ++--
 examples/COUPLE/fortran_dftb/LAMMPS.F90          | 4 ++--
 8 files changed, 15 insertions(+), 16 deletions(-)

diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
index 8b6a257755..b5b265b4dd 100644
--- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
+++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-    Contributing author:  Karl D. Hammond <karlh@ugcs.caltech.edu>
-                          University of Tennessee, Knoxville (USA), 2012
+    Contributing author:  Karl D. Hammond <hammondkd@missouri.edu>
+                          University of Missouri (USA), 2012
 ------------------------------------------------------------------------- */
 
 /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.h b/examples/COUPLE/fortran2/LAMMPS-wrapper.h
index 68e03ae05a..479af91738 100644
--- a/examples/COUPLE/fortran2/LAMMPS-wrapper.h
+++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.h
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-    Contributing author:  Karl D. Hammond <karlh@ugcs.caltech.edu>
-                          University of Tennessee, Knoxville (USA), 2012
+    Contributing author:  Karl D. Hammond <hammondkd@missouri.edu>
+                          University of Missouri (USA), 2012
 ------------------------------------------------------------------------- */
 
 /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
diff --git a/examples/COUPLE/fortran2/LAMMPS.F90 b/examples/COUPLE/fortran2/LAMMPS.F90
index 8b74a38721..65ea83e245 100644
--- a/examples/COUPLE/fortran2/LAMMPS.F90
+++ b/examples/COUPLE/fortran2/LAMMPS.F90
@@ -1292,7 +1292,7 @@ contains !! Wrapper functions local to this module {{{1
       Cname = string2Cstring (name)
       Ccount = size(data) / natoms
       if ( Ccount /= 1 .and. Ccount /= 3 ) &
-         call lammps_error_all (ptr, FLERR, 'lammps_gather_atoms requires&
+         call lammps_error_all (ptr, FLERR, 'lammps_scatter_atoms requires&
             & count to be either 1 or 3')
       Fdata = data
       Cdata = C_loc (Fdata(1))
diff --git a/examples/COUPLE/fortran2/README b/examples/COUPLE/fortran2/README
index 1710ca8ba6..0a7b862d86 100644
--- a/examples/COUPLE/fortran2/README
+++ b/examples/COUPLE/fortran2/README
@@ -11,9 +11,8 @@ This interface was created by Karl Hammond who you can contact with
 questions:
 
 Karl D. Hammond
-University of Tennessee, Knoxville
-karlh at ugcs.caltech.edu
-karlh at utk.edu
+University of Missouri
+hammondkd at missouri.edu
 
 -------------------------------------
 
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
index 8b6a257755..b5b265b4dd 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-    Contributing author:  Karl D. Hammond <karlh@ugcs.caltech.edu>
-                          University of Tennessee, Knoxville (USA), 2012
+    Contributing author:  Karl D. Hammond <hammondkd@missouri.edu>
+                          University of Missouri (USA), 2012
 ------------------------------------------------------------------------- */
 
 /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h
index 7d94362436..553466d138 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-    Contributing author:  Karl D. Hammond <karlh@ugcs.caltech.edu>
-                          University of Tennessee, Knoxville (USA), 2012
+    Contributing author:  Karl D. Hammond <hammondkd@missouri.edu>
+                          University of Missouri (USA), 2012
 ------------------------------------------------------------------------- */
 
 /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp
index 5f94363346..605735a2b7 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-    Contributing author:  Karl D. Hammond <karlh@ugcs.caltech.edu>
-                          University of Tennessee, Knoxville (USA), 2012
+    Contributing author:  Karl D. Hammond <hammondkd@missouri.edu>
+                          University of Missouri (USA), 2012
 ------------------------------------------------------------------------- */
 
 /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS.F90 b/examples/COUPLE/fortran_dftb/LAMMPS.F90
index 9b18bbfa5f..188fff9d60 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS.F90
+++ b/examples/COUPLE/fortran_dftb/LAMMPS.F90
@@ -12,8 +12,8 @@
 !--------------------------------------------------------------------------
 
 !! ------------------------------------------------------------------------
-!   Contributing author:  Karl D. Hammond <karlh@ugcs.caltech.edu>
-!                         University of Tennessee, Knoxville (USA), 2012
+!   Contributing author:  Karl D. Hammond <hammondkd@missouri.edu>
+!                         University of Missouri (USA), 2012
 !--------------------------------------------------------------------------
 
 !! LAMMPS, a Fortran 2003 module containing an interface between Fortran

From c0b109f715b08eb05535fcc318a0db19b7b3b06b Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Tue, 21 Jun 2022 20:53:45 -0500
Subject: [PATCH 421/585] Fixed some typos and updated e-mail addresses in
 examples/COUPLE/fortran2

---
 examples/COUPLE/fortran2/LAMMPS-wrapper.cpp | 2 +-
 examples/COUPLE/fortran2/LAMMPS-wrapper.h   | 2 +-
 examples/COUPLE/fortran2/LAMMPS.F90         | 4 ++--
 examples/COUPLE/fortran2/README             | 5 ++---
 4 files changed, 6 insertions(+), 7 deletions(-)

diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
index 8b6a257755..fb8c67ecc9 100644
--- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
+++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-    Contributing author:  Karl D. Hammond <karlh@ugcs.caltech.edu>
+    Contributing author:  Karl D. Hammond <hammondkd@missouri.edu>
                           University of Tennessee, Knoxville (USA), 2012
 ------------------------------------------------------------------------- */
 
diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.h b/examples/COUPLE/fortran2/LAMMPS-wrapper.h
index 68e03ae05a..a1e5fcdd1f 100644
--- a/examples/COUPLE/fortran2/LAMMPS-wrapper.h
+++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-    Contributing author:  Karl D. Hammond <karlh@ugcs.caltech.edu>
+    Contributing author:  Karl D. Hammond <hammondkd@missouri.edu>
                           University of Tennessee, Knoxville (USA), 2012
 ------------------------------------------------------------------------- */
 
diff --git a/examples/COUPLE/fortran2/LAMMPS.F90 b/examples/COUPLE/fortran2/LAMMPS.F90
index 8b74a38721..251b56f48f 100644
--- a/examples/COUPLE/fortran2/LAMMPS.F90
+++ b/examples/COUPLE/fortran2/LAMMPS.F90
@@ -1292,7 +1292,7 @@ contains !! Wrapper functions local to this module {{{1
       Cname = string2Cstring (name)
       Ccount = size(data) / natoms
       if ( Ccount /= 1 .and. Ccount /= 3 ) &
-         call lammps_error_all (ptr, FLERR, 'lammps_gather_atoms requires&
+         call lammps_error_all (ptr, FLERR, 'lammps_scatter_atoms requires&
             & count to be either 1 or 3')
       Fdata = data
       Cdata = C_loc (Fdata(1))
@@ -1355,7 +1355,7 @@ contains !! Wrapper functions local to this module {{{1
       Cname = string2Cstring (name)
       Ccount = size(data) / ndata
       if ( Ccount /= 1 .and. Ccount /= 3 ) &
-         call lammps_error_all (ptr, FLERR, 'lammps_gather_atoms requires&
+         call lammps_error_all (ptr, FLERR, 'lammps_scatter_atoms requires&
             & count to be either 1 or 3')
       Fdata = data
       Cdata = C_loc (Fdata(1))
diff --git a/examples/COUPLE/fortran2/README b/examples/COUPLE/fortran2/README
index 1710ca8ba6..0a7b862d86 100644
--- a/examples/COUPLE/fortran2/README
+++ b/examples/COUPLE/fortran2/README
@@ -11,9 +11,8 @@ This interface was created by Karl Hammond who you can contact with
 questions:
 
 Karl D. Hammond
-University of Tennessee, Knoxville
-karlh at ugcs.caltech.edu
-karlh at utk.edu
+University of Missouri
+hammondkd at missouri.edu
 
 -------------------------------------
 

From 49331be33e4aeb89b69a2056b26bfdc82ada6e46 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 22 Jun 2022 07:05:30 -0400
Subject: [PATCH 422/585] simplify

---
 examples/COUPLE/fortran2/LAMMPS-wrapper.cpp     | 1 +
 examples/COUPLE/fortran2/Makefile               | 2 +-
 examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp | 1 +
 3 files changed, 3 insertions(+), 1 deletion(-)

diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
index b5b265b4dd..1301bfe348 100644
--- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
+++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
@@ -23,6 +23,7 @@
 
 #include <mpi.h>
 #include "LAMMPS-wrapper.h"
+#define LAMMPS_LIB_MPI 1
 #include <library.h>
 #include <lammps.h>
 #include <atom.h>
diff --git a/examples/COUPLE/fortran2/Makefile b/examples/COUPLE/fortran2/Makefile
index fe66914892..f8a2126233 100644
--- a/examples/COUPLE/fortran2/Makefile
+++ b/examples/COUPLE/fortran2/Makefile
@@ -14,7 +14,7 @@ CXXLIB = -lstdc++    # replace with your C++ runtime libs
 # Flags for Fortran compiler, C++ compiler, and C preprocessor, respectively
 FFLAGS = -O2 -fPIC
 CXXFLAGS = -O2 -fPIC
-CPPFLAGS = -DOMPI_SKIP_MPICXX=1 -DMPICH_SKIP_MPICXX -DLAMMPS_LIB_MPI
+CPPFLAGS = -DOMPI_SKIP_MPICXX=1 -DMPICH_SKIP_MPICXX
 
 all : liblammps_fortran.a liblammps_fortran.so
 
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
index b5b265b4dd..1301bfe348 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
@@ -23,6 +23,7 @@
 
 #include <mpi.h>
 #include "LAMMPS-wrapper.h"
+#define LAMMPS_LIB_MPI 1
 #include <library.h>
 #include <lammps.h>
 #include <atom.h>

From 37f056c45590d63005f495c1cdbf0a5d89454ec2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 22 Jun 2022 07:06:00 -0400
Subject: [PATCH 423/585] get array and vector sizes from the avaiable APIs

---
 examples/COUPLE/fortran2/LAMMPS-wrapper.cpp   | 177 ++----------------
 .../COUPLE/fortran_dftb/LAMMPS-wrapper.cpp    | 177 ++----------------
 2 files changed, 36 insertions(+), 318 deletions(-)

diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
index 1301bfe348..eb6f421606 100644
--- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
+++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
@@ -57,181 +57,40 @@ void lammps_error_all (void *ptr, const char *file, int line, const char *str)
 
 int lammps_extract_compute_vectorsize (void *ptr, char *id, int style)
 {
-   class LAMMPS *lmp = (class LAMMPS *) ptr;
-   int icompute = lmp->modify->find_compute(id);
-   if ( icompute < 0 ) return 0;
-   class Compute *compute = lmp->modify->compute[icompute];
-
-   if ( style == 0 )
-   {
-      if ( !compute->vector_flag )
-         return 0;
-      else
-         return compute->size_vector;
-   }
-   else if ( style == 1 )
-   {
-      return lammps_get_natoms (ptr);
-   }
-   else if ( style == 2 )
-   {
-      if ( !compute->local_flag )
-         return 0;
-      else
-         return compute->size_local_rows;
-   }
-   else
-      return 0;
+   int *size;
+   size = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_VECTOR);
+   if (size) return *size;
+   return 0;
 }
 
 void lammps_extract_compute_arraysize (void *ptr, char *id, int style,
       int *nrows, int *ncols)
 {
-   class LAMMPS *lmp = (class LAMMPS *) ptr;
-   int icompute = lmp->modify->find_compute(id);
-   if ( icompute < 0 )
-   {
-      *nrows = 0;
-      *ncols = 0;
-   }
-   class Compute *compute = lmp->modify->compute[icompute];
-
-   if ( style == 0 )
-   {
-      if ( !compute->array_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = compute->size_array_rows;
-         *ncols = compute->size_array_cols;
-      }
-   }
-   else if ( style == 1 )
-   {
-      if ( !compute->peratom_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = lammps_get_natoms (ptr);
-         *ncols = compute->size_peratom_cols;
-      }
-   }
-   else if ( style == 2 )
-   {
-      if ( !compute->local_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = compute->size_local_rows;
-         *ncols = compute->size_local_cols;
-      }
-   }
-   else
-   {
-      *nrows = 0;
-      *ncols = 0;
-   }
-
+   int *tmp;
+   tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_ROWS);
+   if (tmp) *nrows = *tmp;
+   tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_COLS);
+   if (tmp) *ncols = *tmp;
    return;
 }
 
 int lammps_extract_fix_vectorsize (void *ptr, char *id, int style)
 {
-   class LAMMPS *lmp = (class LAMMPS *) ptr;
-   int ifix = lmp->modify->find_fix(id);
-   if ( ifix < 0 ) return 0;
-   class Fix *fix = lmp->modify->fix[ifix];
-
-   if ( style == 0 )
-   {
-      if ( !fix->vector_flag )
-         return 0;
-      else
-         return fix->size_vector;
-   }
-   else if ( style == 1 )
-   {
-      return lammps_get_natoms (ptr);
-   }
-   else if ( style == 2 )
-   {
-      if ( !fix->local_flag )
-         return 0;
-      else
-         return fix->size_local_rows;
-   }
-   else
-      return 0;
+   int *size;
+   size = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_VECTOR, 0, 0);
+   if (size) return *size;
+   return 0;
 }
 
 void lammps_extract_fix_arraysize (void *ptr, char *id, int style,
       int *nrows, int *ncols)
 {
-   class LAMMPS *lmp = (class LAMMPS *) ptr;
-   int ifix = lmp->modify->find_fix(id);
-   if ( ifix < 0 )
-   {
-      *nrows = 0;
-      *ncols = 0;
-   }
-   class Fix *fix = lmp->modify->fix[ifix];
-
-   if ( style == 0 )
-   {
-      if ( !fix->array_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = fix->size_array_rows;
-         *ncols = fix->size_array_cols;
-      }
-   }
-   else if ( style == 1 )
-   {
-      if ( !fix->peratom_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = lammps_get_natoms (ptr);
-         *ncols = fix->size_peratom_cols;
-      }
-   }
-   else if ( style == 2 )
-   {
-      if ( !fix->local_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = fix->size_local_rows;
-         *ncols = fix->size_local_cols;
-      }
-   }
-   else
-   {
-      *nrows = 0;
-      *ncols = 0;
-   }
-
+   int *tmp;
+   tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_ROWS, 0, 0);
+   if (tmp) *nrows = *tmp;
+   tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_COLS, 0, 0);
+   if (tmp) *ncols = *tmp;
    return;
-
 }
 
 /* vim: set ts=3 sts=3 expandtab: */
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
index 1301bfe348..eb6f421606 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
@@ -57,181 +57,40 @@ void lammps_error_all (void *ptr, const char *file, int line, const char *str)
 
 int lammps_extract_compute_vectorsize (void *ptr, char *id, int style)
 {
-   class LAMMPS *lmp = (class LAMMPS *) ptr;
-   int icompute = lmp->modify->find_compute(id);
-   if ( icompute < 0 ) return 0;
-   class Compute *compute = lmp->modify->compute[icompute];
-
-   if ( style == 0 )
-   {
-      if ( !compute->vector_flag )
-         return 0;
-      else
-         return compute->size_vector;
-   }
-   else if ( style == 1 )
-   {
-      return lammps_get_natoms (ptr);
-   }
-   else if ( style == 2 )
-   {
-      if ( !compute->local_flag )
-         return 0;
-      else
-         return compute->size_local_rows;
-   }
-   else
-      return 0;
+   int *size;
+   size = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_VECTOR);
+   if (size) return *size;
+   return 0;
 }
 
 void lammps_extract_compute_arraysize (void *ptr, char *id, int style,
       int *nrows, int *ncols)
 {
-   class LAMMPS *lmp = (class LAMMPS *) ptr;
-   int icompute = lmp->modify->find_compute(id);
-   if ( icompute < 0 )
-   {
-      *nrows = 0;
-      *ncols = 0;
-   }
-   class Compute *compute = lmp->modify->compute[icompute];
-
-   if ( style == 0 )
-   {
-      if ( !compute->array_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = compute->size_array_rows;
-         *ncols = compute->size_array_cols;
-      }
-   }
-   else if ( style == 1 )
-   {
-      if ( !compute->peratom_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = lammps_get_natoms (ptr);
-         *ncols = compute->size_peratom_cols;
-      }
-   }
-   else if ( style == 2 )
-   {
-      if ( !compute->local_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = compute->size_local_rows;
-         *ncols = compute->size_local_cols;
-      }
-   }
-   else
-   {
-      *nrows = 0;
-      *ncols = 0;
-   }
-
+   int *tmp;
+   tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_ROWS);
+   if (tmp) *nrows = *tmp;
+   tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_COLS);
+   if (tmp) *ncols = *tmp;
    return;
 }
 
 int lammps_extract_fix_vectorsize (void *ptr, char *id, int style)
 {
-   class LAMMPS *lmp = (class LAMMPS *) ptr;
-   int ifix = lmp->modify->find_fix(id);
-   if ( ifix < 0 ) return 0;
-   class Fix *fix = lmp->modify->fix[ifix];
-
-   if ( style == 0 )
-   {
-      if ( !fix->vector_flag )
-         return 0;
-      else
-         return fix->size_vector;
-   }
-   else if ( style == 1 )
-   {
-      return lammps_get_natoms (ptr);
-   }
-   else if ( style == 2 )
-   {
-      if ( !fix->local_flag )
-         return 0;
-      else
-         return fix->size_local_rows;
-   }
-   else
-      return 0;
+   int *size;
+   size = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_VECTOR, 0, 0);
+   if (size) return *size;
+   return 0;
 }
 
 void lammps_extract_fix_arraysize (void *ptr, char *id, int style,
       int *nrows, int *ncols)
 {
-   class LAMMPS *lmp = (class LAMMPS *) ptr;
-   int ifix = lmp->modify->find_fix(id);
-   if ( ifix < 0 )
-   {
-      *nrows = 0;
-      *ncols = 0;
-   }
-   class Fix *fix = lmp->modify->fix[ifix];
-
-   if ( style == 0 )
-   {
-      if ( !fix->array_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = fix->size_array_rows;
-         *ncols = fix->size_array_cols;
-      }
-   }
-   else if ( style == 1 )
-   {
-      if ( !fix->peratom_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = lammps_get_natoms (ptr);
-         *ncols = fix->size_peratom_cols;
-      }
-   }
-   else if ( style == 2 )
-   {
-      if ( !fix->local_flag )
-      {
-         *nrows = 0;
-         *ncols = 0;
-      }
-      else
-      {
-         *nrows = fix->size_local_rows;
-         *ncols = fix->size_local_cols;
-      }
-   }
-   else
-   {
-      *nrows = 0;
-      *ncols = 0;
-   }
-
+   int *tmp;
+   tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_ROWS, 0, 0);
+   if (tmp) *nrows = *tmp;
+   tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_COLS, 0, 0);
+   if (tmp) *ncols = *tmp;
    return;
-
 }
 
 /* vim: set ts=3 sts=3 expandtab: */

From 2fb36084625933d9544681becc550d52f9402432 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 22 Jun 2022 07:06:16 -0400
Subject: [PATCH 424/585] update/correct contact info

---
 examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp | 3 +--
 examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h   | 2 +-
 2 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp
index 605735a2b7..44d7b5bca4 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp
@@ -12,8 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-    Contributing author:  Karl D. Hammond <hammondkd@missouri.edu>
-                          University of Missouri (USA), 2012
+    Contributing author:  Nir Goldman, LLNL <ngoldman@llnl.gov>, 2016
 ------------------------------------------------------------------------- */
 
 /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h
index ed79015e78..d3705179ed 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-    Contributing author:  Nir Goldman, ngoldman@llnl.gov, Oct. 19th, 2016
+    Contributing author:  Nir Goldman, LLNL <ngoldman@llnl.gov>, 2016
 ------------------------------------------------------------------------- */
 
 /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself

From 9b8c19c1a5846db7a04c8d70b6e8f74720390da6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 22 Jun 2022 10:24:56 -0400
Subject: [PATCH 425/585] correct docs about how to get synchronized timings

---
 doc/src/Speed_measure.rst | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/doc/src/Speed_measure.rst b/doc/src/Speed_measure.rst
index 1daf49f4c4..888e8d9790 100644
--- a/doc/src/Speed_measure.rst
+++ b/doc/src/Speed_measure.rst
@@ -42,5 +42,4 @@ inaccurate relative timing data, because processors have to wait when
 communication occurs for other processors to catch up.  Thus the
 reported times for "Communication" or "Other" may be higher than they
 really are, due to load-imbalance.  If this is an issue, you can
-uncomment the MPI_Barrier() lines in src/timer.cpp, and re-compile
-LAMMPS, to obtain synchronized timings.
+use the :doc:`timer sync <timer>` command to obtain synchronized timings.

From c5999df3039a4921f978993c06ed3df09dabf66c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 22 Jun 2022 10:32:03 -0400
Subject: [PATCH 426/585] remove dead code and silence compiler warning about
 it

---
 src/EXTRA-COMPUTE/compute_stress_cartesian.cpp | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
index f873c70bae..2dde2397db 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@@ -266,7 +266,7 @@ void ComputeStressCartesian::compute_array()
   Pair *pair = force->pair;
   double **cutsq = force->pair->cutsq;
 
-  double xi1, xi2, xj1, xj2;
+  double xi1, xi2;
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
@@ -305,9 +305,6 @@ void ComputeStressCartesian::compute_array()
           }
         }
       }
-      xj1 = x[j][dir1];
-      xj2 = x[j][dir2];
-
       delx = x[j][0] - xtmp;
       dely = x[j][1] - ytmp;
       delz = x[j][2] - ztmp;

From 2396c16026c040b95845905797eb524e56e9a655 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Wed, 22 Jun 2022 09:32:41 -0600
Subject: [PATCH 427/585] Update example and docs.

---
 doc/src/compute_sna_atom.rst        |  43 ++-
 examples/snap/README.md             |  10 +-
 examples/snap/compute_snap_dgrad.py |  24 +-
 src/ML-SNAP/compute_snap.cpp        | 146 ++++----
 src/ML-SNAP/compute_snap.h          |   6 +-
 src/ML-SNAP/compute_snapneigh.cpp   | 563 ----------------------------
 src/ML-SNAP/compute_snapneigh.h     |  73 ----
 7 files changed, 139 insertions(+), 726 deletions(-)
 delete mode 100644 src/ML-SNAP/compute_snapneigh.cpp
 delete mode 100644 src/ML-SNAP/compute_snapneigh.h

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 54a6df02a2..e3255f201d 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -33,7 +33,7 @@ Syntax
 * R_1, R_2,... = list of cutoff radii, one for each type (distance units)
 * w_1, w_2,... = list of neighbor weights, one for each type
 * zero or more keyword/value pairs may be appended
-* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag* or *sinner* or *dinner*
+* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag* or *sinner* or *dinner* or *dgradflag*
 
   .. parsed-literal::
 
@@ -66,6 +66,9 @@ Syntax
           *sinnerlist* = *ntypes* values of *Sinner* (distance units)
        *dinner* values = *dinnerlist*
           *dinnerlist* = *ntypes* values of *Dinner* (distance units)
+       *dgradflag* value = *0* or *1*
+          *0* = bispectrum descriptor gradients are summed over neighbors
+          *1* = bispectrum descriptor gradients are not summed over neighbors
 
 Examples
 """"""""
@@ -340,6 +343,14 @@ When the central atom and the neighbor atom have different types,
 the values of :math:`S_{inner}` and :math:`D_{inner}` are
 the arithmetic means of the values for both types.
 
+The keyword *dgradflag* determines whether or not to sum the bispectrum descriptor gradients over neighboring atoms *i'*
+as explained with *snad/atom* above. If *dgradflag* is set to 1 then the descriptor gradient rows of the global snap array
+are not summed over atoms *i'*. Instead, each row corresponds to a single term :math:`\frac{\partial {B_{i,k}  }}{\partial {r}^a_j}`
+where :math:`a` is the Cartesian direction for the gradient. This also changes
+the number of columns to be equal to the number of bispectrum components, with 3
+additional columns representing the indices :math:`i`, :math:`j`, and :math:`a`,
+as explained more in the Output info section below. The option *dgradflag=1* must be used with *bikflag=1*.
+
 .. note::
 
    If you have a bonded system, then the settings of :doc:`special_bonds
@@ -435,6 +446,36 @@ components. For the purposes of handling contributions to force, virial,
 and quadratic combinations, these :math:`N_{elem}^3` sub-blocks are
 treated as a single block of :math:`K N_{elem}^3` columns.
 
+If the *bik* keyword is set to 1, then the first :math:`N` rows of the snap array
+correspond to :math:`B_{i,k}` instead of the sum over atoms :math:`i`. In this case, the entries in the final column for these rows
+are set to zero.
+
+If the *dgradflag* keyword is set to 1, this changes the structure of the snap array completely.
+Here the *snad/atom* quantities are replaced with rows corresponding to descriptor
+gradient components
+
+.. math::
+
+  \frac{\partial {B_{i,k}  }}{\partial {r}^a_j}
+
+where :math:`a` is the Cartesian direction for the gradient. The rows are organized in chunks, where each chunk corresponds to
+an atom :math:`j` in the system of :math:`N` atoms. The rows in an atom :math:`j` chunk correspond to neighbors :math:`i` of :math:`j`.
+The number of rows in the atom :math:`j` chunk is therefore equal to the number of neighbors :math:`N_{neighs}[j]` within the SNAP
+potential cutoff radius of atom :math:`j`, times 3 for each Cartesian direction.
+The total number of rows for these descriptor gradients is therefore
+
+.. math::
+
+  3 \sum_j^{N} N_{neighs}[j].
+
+For *dgradflag=1*, the number of columns is equal to the number of bispectrum components,
+plus 3 additional columns representing the indices :math:`i`, :math:`j`, and :math:`a` which
+identify the atoms :math:`i` and :math:`j`, and Cartesian direction :math:`a` for which
+a particular gradient :math:`\frac{\partial {B_{i,k}  }}{\partial {r}^a_j}` belongs to. The reference energy and forces are also located in different parts of the array.
+The last 3 columns of the first :math:`N` rows belong to the reference potential force components.
+The first column of the last row, after the first :math:`N + 3 \sum_j^{N} N_{neighs}[j]` rows,
+contains the reference potential energy. The virial components are not used with this option.
+
 These values can be accessed by any command that uses per-atom values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options. To see how this command
diff --git a/examples/snap/README.md b/examples/snap/README.md
index 7c34fe7021..e1bd54ff37 100644
--- a/examples/snap/README.md
+++ b/examples/snap/README.md
@@ -1,9 +1 @@
-See `compute_snap_dgrad.py` for a test that compares the dBi/dRj from compute snap (`dbirjflag=1`) to the sum of dBi/dRj from usual compute snap (`dbirjflag=0`).
-
-The format of the global array from `dbirjflag=1` is as follows.
-
-The first N rows belong to bispectrum components for each atom, if we use `bikflag=1`. The first `K` columns correspond to each bispectrum coefficient. The final 3 columns contain reference force components for each atom.
-
-The rows after the first N rows contain dBi/dRj values for all pairs. These values are arranged in row chunks for each atom `j`, where all the rows in a chunk are associated with the neighbors `i` of `j`, as well as the self-terms where `i=j`. So for atom `j`, the number of rows is equal to the number of atoms within the SNAP cutoff, plus 1 for the `i=j` terms, times 3 for each Cartesian component. The total number of dBi/dRj rows is therefore equal to `N*(Nneigh+1)*3`, and `Nneigh` may be different for each atom. To facilitate with determining which row belong to which atom pair `ij`, the last 3 columns contain indices; the 3rd to last column contains global indices of atoms `i` (the neighbors), the 2nd to last column contains global indices of atoms `j`, and the last column contains an index 0,1,2 for the Cartesian component. Like the `bik` rows, the first `K` columns correspond to each bispectrum coefficient.
-
-Finally, the first column of the last row contains the reference energy.
+See `compute_snap_dgrad.py` for a test that compares the dBi/dRj from compute snap (`dgradflag=1`) to the sum of dBi/dRj from usual compute snap (`dgradflag=0`).
diff --git a/examples/snap/compute_snap_dgrad.py b/examples/snap/compute_snap_dgrad.py
index dc06ae1576..84d0b8113a 100644
--- a/examples/snap/compute_snap_dgrad.py
+++ b/examples/snap/compute_snap_dgrad.py
@@ -1,8 +1,8 @@
 """
 compute_snap_dgrad.py
 Purpose: Demonstrate extraction of descriptor gradient (dB/dR) array from compute snap.
-         Show that dBi/dRj components summed over neighbors i yields same output as regular compute snap with dbirjflag=0.
-         This shows that the dBi/dRj components extracted with dbirjflag=1 are correct.
+         Show that dBi/dRj components summed over neighbors i yields same output as regular compute snap with dgradflag=0.
+         This shows that the dBi/dRj components extracted with dgradflag=1 are correct.
 Serial syntax:
     python compute_snap_dgrad.py
 Parallel syntax:
@@ -24,7 +24,7 @@ from lammps import lammps, LMP_TYPE_ARRAY, LMP_STYLE_GLOBAL
 cmds = ["-screen", "none", "-log", "none"]
 lmp = lammps(cmdargs=cmds)
 
-def run_lammps(dbirjflag):
+def run_lammps(dgradflag):
     lmp.command("clear")
     lmp.command("units metal")
     lmp.command("boundary	p p p")
@@ -36,7 +36,7 @@ def run_lammps(dbirjflag):
     lmp.command("mass 		* 180.88")
     lmp.command("displace_atoms 	all random 0.01 0.01 0.01 123456")
     # Pair style
-    snap_options=f'{rcutfac} {rfac0} {twojmax} {radelem1} {radelem2} {wj1} {wj2} rmin0 {rmin0} quadraticflag {quadratic} bzeroflag {bzero} switchflag {switch} bikflag {bikflag} dbirjflag {dbirjflag}'
+    snap_options=f'{rcutfac} {rfac0} {twojmax} {radelem1} {radelem2} {wj1} {wj2} rmin0 {rmin0} quadraticflag {quadratic} bzeroflag {bzero} switchflag {switch} bikflag {bikflag} dgradflag {dgradflag}'
     lmp.command(f"pair_style 	zero {rcutfac}")
     lmp.command(f"pair_coeff 	* *")
     lmp.command(f"pair_style 	zbl {zblcutinner} {zblcutouter}")
@@ -70,7 +70,7 @@ quadratic=0
 bzero=0
 switch=0
 bikflag=1
-dbirjflag=1
+dgradflag=1
 
 # Declare reference potential variables
 zblcutinner=4.0
@@ -84,7 +84,8 @@ else:
     nd = int(m*(m+1)*(m+2)/3)
 print(f"Number of descriptors based on twojmax : {nd}")
 
-# Run lammps with dbirjflag on
+# Run lammps with dgradflag on
+print("Running with dgradflag on")
 run_lammps(1)
 
 # Get global snap array
@@ -93,12 +94,12 @@ lmp_snap = lmp.numpy.extract_compute("snap",0, 2)
 # Extract dBj/dRi (includes dBi/dRi)
 natoms = lmp.get_natoms()
 fref1 = lmp_snap[0:natoms,-3:].flatten()
-eref1 = lmp_snap[-6,0]
-dbdr_length = np.shape(lmp_snap)[0]-(natoms)-6 # Length of neighborlist pruned dbdr array
+eref1 = lmp_snap[-1,0] #lmp_snap[-6,0]
+dbdr_length = np.shape(lmp_snap)[0]-(natoms) - 1 #-6 # Length of neighborlist pruned dbdr array
 dBdR = lmp_snap[natoms:(natoms+dbdr_length),:]
 force_indices = lmp_snap[natoms:(natoms+dbdr_length),-3:].astype(np.int32)
 
-# Sum over neighbors j for each atom i, like dbirjflag=0 does.
+# Sum over neighbors j for each atom i, like dgradflag=0 does.
 array1 = np.zeros((3*natoms,nd))
 a = 0
 for k in range(0,nd):
@@ -111,7 +112,8 @@ for k in range(0,nd):
         if (a>2):
             a=0
 
-# Run lammps with dbirjflag off
+# Run lammps with dgradflag off
+print("Running with dgradflag off")
 run_lammps(0)
 
 # Get global snap array
@@ -121,7 +123,7 @@ fref2 = lmp_snap[natoms:(natoms+3*natoms),-1]
 eref2 = lmp_snap[0,-1]
 array2 = lmp_snap[natoms:natoms+(3*natoms), nd:-1]
 
-# Sum the arrays obtained from dbirjflag on and off.
+# Sum the arrays obtained from dgradflag on and off.
 summ = array1 + array2
 #np.savetxt("sum.dat", summ)
 
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index d1b0980dfb..88360a5005 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -56,7 +56,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   bzeroflag = 1;
   quadraticflag = 0;
   bikflag = 0;
-  dbirjflag = 0;
+  dgradflag = 0;
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
@@ -148,10 +148,10 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Illegal compute snap command");
       bikflag = atoi(arg[iarg+1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"dbirjflag") == 0) {
+    } else if (strcmp(arg[iarg],"dgradflag") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute snap command");
-      dbirjflag = atoi(arg[iarg+1]);
+      dgradflag = atoi(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
       if (iarg+2 > narg)
@@ -185,6 +185,9 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   if (!switchinnerflag && (sinnerflag || dinnerflag))
     error->all(FLERR,"Illegal compute snap command: switchinnerflag = 0, unexpected sinner/dinner keyword");
 
+  if (dgradflag && !bikflag)
+    error->all(FLERR,"Illegal compute snap command: dgradflag=1 requires bikflag=1");
+
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag,
@@ -200,9 +203,9 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   natoms = atom->natoms;
   bik_rows = 1;
   if (bikflag) bik_rows = natoms;
-  dbirj_rows = ndims_force*natoms;
-  size_array_rows = bik_rows+dbirj_rows+ndims_virial;
-  if (dbirjflag) size_array_cols = nperdim+3; // plus 3 for tag[i], tag[j], and cartesian index
+  dgrad_rows = ndims_force*natoms;
+  size_array_rows = bik_rows+dgrad_rows+ndims_virial;
+  if (dgradflag) size_array_cols = nperdim+3; // plus 3 for tag[i], tag[j], and cartesian index
   else size_array_cols = nperdim*atom->ntypes+1;
   lastcol = size_array_cols-1;
 
@@ -230,8 +233,8 @@ ComputeSnap::~ComputeSnap()
     memory->destroy(sinnerelem);
     memory->destroy(dinnerelem);
   }
-  if (dbirjflag){
-    memory->destroy(dbirj);
+  if (dgradflag){
+    memory->destroy(dgrad);
     memory->destroy(nneighs);
     memory->destroy(neighsum);
     memory->destroy(icounter);
@@ -260,10 +263,19 @@ void ComputeSnap::init()
 
   // allocate memory for global array
 
-  memory->create(snap,size_array_rows,size_array_cols,
-                 "snap:snap");
-  memory->create(snapall,size_array_rows,size_array_cols,
-                 "snap:snapall");
+  if (dgradflag){
+    // Initially allocate natoms^2 rows, will prune with neighborlist later
+    memory->create(snap,natoms*natoms,ncoeff+3,
+                   "snap:snap");
+    memory->create(snapall,natoms*natoms,ncoeff+3,
+                   "snap:snapall");
+  }
+  else{
+    memory->create(snap,size_array_rows,size_array_cols,
+                   "snap:snap");
+    memory->create(snapall,size_array_rows,size_array_cols,
+                   "snap:snapall");
+  }
   array = snapall;
 
   // find compute for reference energy
@@ -299,8 +311,8 @@ void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
 void ComputeSnap::compute_array()
 {
 
-  if (dbirjflag){
-    get_dbirj_length();
+  if (dgradflag){
+    get_dgrad_length();
   }
 
   int ntotal = atom->nlocal + atom->nghost;
@@ -345,7 +357,7 @@ void ComputeSnap::compute_array()
   const int* const mask = atom->mask;
   int ninside;
   int numneigh_sum = 0;
-  int dbirj_row_indx;
+  int dgrad_row_indx;
   for (int ii = 0; ii < inum; ii++) {
     int irow = 0;
     if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
@@ -416,8 +428,8 @@ void ComputeSnap::compute_array()
       for (int jj = 0; jj < ninside; jj++) {
         const int j = snaptr->inside[jj];
 
-        if (dbirjflag){
-          dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ;
+        if (dgradflag){
+          dgrad_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ;
           icounter[atom->tag[j]-1] += 1;
         }
 
@@ -440,20 +452,20 @@ void ComputeSnap::compute_array()
           snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
 
 
-          if (dbirjflag){
-            dbirj[dbirj_row_indx+0][icoeff] = snaptr->dblist[icoeff][0];
-            dbirj[dbirj_row_indx+1][icoeff] = snaptr->dblist[icoeff][1];
-            dbirj[dbirj_row_indx+2][icoeff] = snaptr->dblist[icoeff][2];
+          if (dgradflag){
+            dgrad[dgrad_row_indx+0][icoeff] = snaptr->dblist[icoeff][0];
+            dgrad[dgrad_row_indx+1][icoeff] = snaptr->dblist[icoeff][1];
+            dgrad[dgrad_row_indx+2][icoeff] = snaptr->dblist[icoeff][2];
             if (icoeff==(ncoeff-1)){
-              dbirj[dbirj_row_indx+0][ncoeff] = atom->tag[i]-1;
-              dbirj[dbirj_row_indx+0][ncoeff+1] = atom->tag[j]-1;
-              dbirj[dbirj_row_indx+0][ncoeff+2] = 0;
-              dbirj[dbirj_row_indx+1][ncoeff] = atom->tag[i]-1;
-              dbirj[dbirj_row_indx+1][ncoeff+1] = atom->tag[j]-1;
-              dbirj[dbirj_row_indx+1][ncoeff+2] = 1;
-              dbirj[dbirj_row_indx+2][ncoeff] = atom->tag[i]-1;
-              dbirj[dbirj_row_indx+2][ncoeff+1] = atom->tag[j]-1;
-              dbirj[dbirj_row_indx+2][ncoeff+2] = 2;
+              dgrad[dgrad_row_indx+0][ncoeff] = atom->tag[i]-1;
+              dgrad[dgrad_row_indx+0][ncoeff+1] = atom->tag[j]-1;
+              dgrad[dgrad_row_indx+0][ncoeff+2] = 0;
+              dgrad[dgrad_row_indx+1][ncoeff] = atom->tag[i]-1;
+              dgrad[dgrad_row_indx+1][ncoeff+1] = atom->tag[j]-1;
+              dgrad[dgrad_row_indx+1][ncoeff+2] = 1;
+              dgrad[dgrad_row_indx+2][ncoeff] = atom->tag[i]-1;
+              dgrad[dgrad_row_indx+2][ncoeff+1] = atom->tag[j]-1;
+              dgrad[dgrad_row_indx+2][ncoeff+2] = 2;
             }
             // Accumulate dBi/dRi = sum (-dBi/dRj) for neighbors j of if i
             dbiri[3*(atom->tag[i]-1)+0][icoeff] -= snaptr->dblist[icoeff][0];
@@ -530,7 +542,7 @@ void ComputeSnap::compute_array()
 
       // linear contributions
       int k;
-      if (dbirjflag) k = 0;
+      if (dgradflag) k = 0;
       else k = typeoffset_global;
       for (int icoeff = 0; icoeff < ncoeff; icoeff++){
         snap[irow][k++] += snaptr->blist[icoeff];
@@ -555,7 +567,7 @@ void ComputeSnap::compute_array()
 
   // Accumulate contributions to global array
 
-  if (dbirjflag){
+  if (dgradflag){
 
     int dbiri_indx;
     int irow;
@@ -568,34 +580,34 @@ void ComputeSnap::compute_array()
 
             for (int jj=0; jj<nneighs[i]; jj++){
 
-              int dbirj_row_indx = 3*neighsum[atom->tag[i]-1] + 3*jj;
+              int dgrad_row_indx = 3*neighsum[atom->tag[i]-1] + 3*jj;
               int snap_row_indx = 3*neighsum[atom->tag[i]-1] + 3*(atom->tag[i]-1) + 3*jj;
               irow = snap_row_indx + bik_rows;
 
               // x-coordinate
-              snap[irow][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+0][icoeff];
+              snap[irow][icoeff+typeoffset_global] += dgrad[dgrad_row_indx+0][icoeff];
               if (icoeff==(ncoeff-1)){
-                snap[irow][ncoeff] += dbirj[dbirj_row_indx+0][ncoeff];
-                snap[irow][ncoeff+1] += dbirj[dbirj_row_indx+0][ncoeff+1];
-                snap[irow][ncoeff+2] += dbirj[dbirj_row_indx+0][ncoeff+2];
+                snap[irow][ncoeff] += dgrad[dgrad_row_indx+0][ncoeff];
+                snap[irow][ncoeff+1] += dgrad[dgrad_row_indx+0][ncoeff+1];
+                snap[irow][ncoeff+2] += dgrad[dgrad_row_indx+0][ncoeff+2];
               }
               irow++;
 
               // y-coordinate
-              snap[irow][icoeff+typeoffset_global] += dbirj[dbirj_row_indx+1][icoeff];
+              snap[irow][icoeff+typeoffset_global] += dgrad[dgrad_row_indx+1][icoeff];
               if (icoeff==(ncoeff-1)){
-                snap[irow][ncoeff] += dbirj[dbirj_row_indx+1][ncoeff];
-                snap[irow][ncoeff+1] += dbirj[dbirj_row_indx+1][ncoeff+1];
-                snap[irow][ncoeff+2] += dbirj[dbirj_row_indx+1][ncoeff+2];
+                snap[irow][ncoeff] += dgrad[dgrad_row_indx+1][ncoeff];
+                snap[irow][ncoeff+1] += dgrad[dgrad_row_indx+1][ncoeff+1];
+                snap[irow][ncoeff+2] += dgrad[dgrad_row_indx+1][ncoeff+2];
               }
               irow++;
 
               // z-coordinate
-              snap[irow][icoeff+typeoffset_global]   += dbirj[dbirj_row_indx+2][icoeff];
+              snap[irow][icoeff+typeoffset_global]   += dgrad[dgrad_row_indx+2][icoeff];
               if (icoeff==(ncoeff-1)){
-                snap[irow][ncoeff] += dbirj[dbirj_row_indx+2][ncoeff];
-                snap[irow][ncoeff+1] += dbirj[dbirj_row_indx+2][ncoeff+1];
-                snap[irow][ncoeff+2] += dbirj[dbirj_row_indx+2][ncoeff+2];
+                snap[irow][ncoeff] += dgrad[dgrad_row_indx+2][ncoeff];
+                snap[irow][ncoeff+1] += dgrad[dgrad_row_indx+2][ncoeff+1];
+                snap[irow][ncoeff+2] += dgrad[dgrad_row_indx+2][ncoeff+2];
               }
               dbiri_indx = dbiri_indx+3;
             }
@@ -659,8 +671,8 @@ void ComputeSnap::compute_array()
 
  // accumulate forces to global array
 
- if (dbirjflag){
-   // for dbirjflag=1, put forces at last 3 columns of bik rows
+ if (dgradflag){
+   // for dgradflag=1, put forces at last 3 columns of bik rows
    for (int i=0; i<atom->nlocal; i++){
      int iglobal = atom->tag[i];
      snap[iglobal-1][ncoeff+0] = atom->f[i][0];
@@ -681,8 +693,8 @@ void ComputeSnap::compute_array()
 
   // accumulate bispectrum virial contributions to global array
 
-  if (dbirjflag){
-    // no virial terms for dbirj yet
+  if (dgradflag){
+    // no virial terms for dgrad yet
   }
   else{
     dbdotr_compute();
@@ -691,10 +703,10 @@ void ComputeSnap::compute_array()
   // sum up over all processes
   MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
   // assign energy to last column
-  if (dbirjflag){
-    // Assign reference energy right after the dbirj rows, first column.
+  if (dgradflag){
+    // Assign reference energy right after the dgrad rows, first column.
     // Add 3N for the dBi/dRi rows.
-    int irow = bik_rows + dbirj_rows + 3*natoms;
+    int irow = bik_rows + dgrad_rows + 3*natoms;
     double reference_energy = c_pe->compute_scalar();
     snapall[irow][0] = reference_energy;
   }
@@ -709,10 +721,11 @@ void ComputeSnap::compute_array()
   // switch to Voigt notation
 
   c_virial->compute_vector();
-  if (dbirjflag){
-    // no virial terms for dbirj yet
+  if (dgradflag){
+    // no virial terms for dgrad yet
   }
   else{
+    c_virial->compute_vector();
     int irow = 3*natoms+bik_rows;
     snapall[irow++][lastcol] = c_virial->vector[0];
     snapall[irow++][lastcol] = c_virial->vector[1];
@@ -760,10 +773,10 @@ void ComputeSnap::dbdotr_compute()
 }
 
 /* ----------------------------------------------------------------------
-   compute dbirj length
+   compute dgrad length
 ------------------------------------------------------------------------- */
 
-void ComputeSnap::get_dbirj_length()
+void ComputeSnap::get_dgrad_length()
 {
 
   int rank = universe->me; // for MPI debugging
@@ -772,7 +785,7 @@ void ComputeSnap::get_dbirj_length()
   memory->destroy(snapall);
   // invoke full neighbor list
   neighbor->build_one(list);
-  dbirj_rows = 0;
+  dgrad_rows = 0;
   const int inum = list->inum;
   const int* const ilist = list->ilist;
   const int* const numneigh = list->numneigh;
@@ -791,7 +804,7 @@ void ComputeSnap::get_dbirj_length()
   memory->create(icounter, natoms, "snap:icounter");
   memory->create(dbiri, 3*natoms,ncoeff+3, "snap:dbiri");
   if (atom->nlocal != natoms){
-    error->all(FLERR,"Compute snap dbirjflag=1 does not support parallelism.");
+    error->all(FLERR,"Compute snap dgradflag=1 does not support parallelism.");
   }
   for (int ii=0; ii<3*natoms; ii++){
     for (int icoeff=0; icoeff<ncoeff; icoeff++){
@@ -822,7 +835,7 @@ void ComputeSnap::get_dbirj_length()
         int jtype = type[j];
 
         if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-          dbirj_rows += 1; //jnum + 1;
+          dgrad_rows += 1; //jnum + 1;
           jnum_cutoff += 1;
           nneighs[i]+=1;
         }
@@ -830,7 +843,7 @@ void ComputeSnap::get_dbirj_length()
     }
   }
 
-  dbirj_rows *= ndims_force;
+  dgrad_rows *= ndims_force;
 
   // Loop over all atoms again to calculate neighsum.
   for (int ii = 0; ii < inum; ii++) {
@@ -850,14 +863,15 @@ void ComputeSnap::get_dbirj_length()
     }
   }
 
-  memory->create(dbirj, dbirj_rows, ncoeff+3, "snap:dbirj");
-  for (int i=0; i<dbirj_rows; i++){
+  memory->create(dgrad, dgrad_rows, ncoeff+3, "snap:dgrad");
+  for (int i=0; i<dgrad_rows; i++){
     for (int j=0; j<ncoeff+3; j++){
-      dbirj[i][j]=0.0;
+      dgrad[i][j]=0.0;
     }
   }
-  // Set size array rows which now depends on dbirj_rows.
-  size_array_rows = bik_rows+dbirj_rows+ndims_virial+3*atom->nlocal; // Add 3*N for dBi/dRi
+  // Set size array rows which now depends on dgrad_rows.
+  //size_array_rows = bik_rows+dgrad_rows+ndims_virial+3*atom->nlocal; // Add 3*N for dBi/dRi
+  size_array_rows = bik_rows + dgrad_rows + 3*atom->nlocal + 1; // Add 3*N for dBi/dRi. and add 1 for reference energy
 
   memory->create(snap,size_array_rows,size_array_cols, "snap:snap");
   memory->create(snapall,size_array_rows,size_array_cols, "snap:snapall");
@@ -871,7 +885,7 @@ void ComputeSnap::get_dbirj_length()
 
 double ComputeSnap::compute_scalar()
 {
-  if (dbirjflag) get_dbirj_length();
+  if (dgradflag) get_dgrad_length();
   return size_array_rows;
 }
 
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index 3b03512efc..447f6d286d 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -56,8 +56,8 @@ class ComputeSnap : public Compute {
   int quadraticflag;
   //int bikflag;
   //int bik_rows;
-  int bikflag, bik_rows, dbirjflag, dbirj_rows;
-  double **dbirj;
+  int bikflag, bik_rows, dgradflag, dgrad_rows;
+  double **dgrad;
   double **dbiri; // dBi/dRi = sum(-dBi/dRj) over neighbors j
   int *nneighs; // number of neighs inside the snap cutoff.
   int *neighsum;
@@ -67,7 +67,7 @@ class ComputeSnap : public Compute {
   Compute *c_virial;
 
   void dbdotr_compute();
-  void get_dbirj_length();
+  void get_dgrad_length();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/ML-SNAP/compute_snapneigh.cpp b/src/ML-SNAP/compute_snapneigh.cpp
deleted file mode 100644
index eef18a93f4..0000000000
--- a/src/ML-SNAP/compute_snapneigh.cpp
+++ /dev/null
@@ -1,563 +0,0 @@
-// clang-format off
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "compute_snapneigh.h"
-
-#include "sna.h"
-#include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "force.h"
-#include "pair.h"
-#include "comm.h"
-#include "memory.h"
-#include "error.h"
-
-#include <cstring>
-
-using namespace LAMMPS_NS;
-
-enum{SCALAR,VECTOR,ARRAY};
-
-ComputeSnapneigh::ComputeSnapneigh(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), radelem(nullptr), wjelem(nullptr),
-  sinnerelem(nullptr), dinnerelem(nullptr)
-{
-
-  array_flag = 1;
-  //vector_flag = 1;
-  extarray = 0;
-
-  double rfac0, rmin0;
-  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
-
-  int ntypes = atom->ntypes;
-  int nargmin = 6+2*ntypes;
-
-  if (narg < nargmin) error->all(FLERR,"Illegal compute snap command");
-
-  // default values
-
-  rmin0 = 0.0;
-  switchflag = 1;
-  bzeroflag = 1;
-  quadraticflag = 0;
-  bikflag = 0;
-  dbirjflag = 0;
-  chemflag = 0;
-  bnormflag = 0;
-  wselfallflag = 0;
-  switchinnerflag = 0;
-  nelements = 1;
-
-  // process required arguments
-
-  memory->create(radelem,ntypes+1,"snapneigh:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem,ntypes+1,"snapneigh:wjelem");
-  rcutfac = atof(arg[3]);
-  rfac0 = atof(arg[4]);
-  twojmax = atoi(arg[5]);
-  for (int i = 0; i < ntypes; i++)
-    radelem[i+1] = atof(arg[6+i]);
-  for (int i = 0; i < ntypes; i++)
-    wjelem[i+1] = atof(arg[6+ntypes+i]);
-
-  // construct cutsq
-
-  double cut;
-  cutmax = 0.0;
-  memory->create(cutsq,ntypes+1,ntypes+1,"snapneigh:cutsq");
-  for (int i = 1; i <= ntypes; i++) {
-    cut = 2.0*radelem[i]*rcutfac;
-    //printf("cut: %f\n", cut);
-    if (cut > cutmax) cutmax = cut;
-    cutsq[i][i] = cut*cut;
-    for (int j = i+1; j <= ntypes; j++) {
-      cut = (radelem[i]+radelem[j])*rcutfac;
-      cutsq[i][j] = cutsq[j][i] = cut*cut;
-    }
-  }
-
-  // set local input checks
-
-  int sinnerflag = 0;
-  int dinnerflag = 0;
-
-  // process optional args
-
-  int iarg = nargmin;
-
-  while (iarg < narg) {
-    if (strcmp(arg[iarg],"rmin0") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      rmin0 = atof(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      bzeroflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"switchflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      switchflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      quadraticflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"chem") == 0) {
-      if (iarg+2+ntypes > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      chemflag = 1;
-      memory->create(map,ntypes+1,"compute_snapneigh:map");
-      nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      for (int i = 0; i < ntypes; i++) {
-        int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);
-        if (jelem < 0 || jelem >= nelements)
-          error->all(FLERR,"Illegal compute snap command");
-        map[i+1] = jelem;
-      }
-      iarg += 2+ntypes;
-    } else if (strcmp(arg[iarg],"bnormflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      bnormflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"wselfallflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      wselfallflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"bikflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      bikflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"dbirjflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      dbirjflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      switchinnerflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"sinner") == 0) {
-      iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      memory->create(sinnerelem,ntypes+1,"snapneigh:sinnerelem");
-      for (int i = 0; i < ntypes; i++)
-        sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
-      sinnerflag = 1;
-      iarg += ntypes;
-    } else if (strcmp(arg[iarg],"dinner") == 0) {
-      iarg++;
-      if (iarg+ntypes > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      memory->create(dinnerelem,ntypes+1,"snapneigh:dinnerelem");
-      for (int i = 0; i < ntypes; i++)
-        dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp);
-      dinnerflag = 1;
-      iarg += ntypes;
-    } else error->all(FLERR,"Illegal compute snap command");
-  }
-
-  if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(FLERR,"Illegal compute snap command: switchinnerflag = 1, missing sinner/dinner keyword");
-
-  if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(FLERR,"Illegal compute snap command: switchinnerflag = 0, unexpected sinner/dinner keyword");
-
-  /*
-  snaptr = new SNA(lmp, rfac0, twojmax,
-                   rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag,
-                   nelements, switchinnerflag);
-  */
-
-  //ncoeff = snaptr->ncoeff;
-  nperdim = ncoeff;
-  if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2;
-  ndims_force = 3;
-  ndims_virial = 6;
-  yoffset = nperdim;
-  zoffset = 2*nperdim;
-  natoms = atom->natoms;
-  bik_rows = 1;
-  if (bikflag) bik_rows = natoms;
-  //size_array_rows = bik_rows+ndims_force*natoms+ndims_virial;
-  dbirj_rows = ndims_force*natoms;
-  size_array_rows = bik_rows+dbirj_rows+ndims_virial;
-  size_array_cols = nperdim*atom->ntypes+1;
-  lastcol = size_array_cols-1;
-
-  ndims_peratom = ndims_force;
-  size_peratom = ndims_peratom*nperdim*atom->ntypes;
-
-  nmax = 0;
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputeSnapneigh::~ComputeSnapneigh()
-{
-
-  memory->destroy(neighs);
-  memory->destroy(radelem);
-  memory->destroy(wjelem);
-  memory->destroy(cutsq);
-  //delete snaptr;
-
-  if (chemflag) memory->destroy(map);
-
-  if (switchinnerflag) {
-    memory->destroy(sinnerelem);
-    memory->destroy(dinnerelem);
-  }
-
-  if (dbirjflag){
-    //printf("dbirj_rows: %d\n", dbirj_rows);
-    //memory->destroy(dbirj);
-    memory->destroy(nneighs);
-    memory->destroy(neighsum);
-    memory->destroy(icounter);
-    //memory->destroy(dbiri);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeSnapneigh::init()
-{
-  if (force->pair == nullptr)
-    error->all(FLERR,"Compute snap requires a pair style be defined");
-
-  if (cutmax > force->pair->cutforce){
-    //printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
-    error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff");
-  }
-
-  // need an occasional full neighbor list
-
-  neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
-
-}
-
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeSnapneigh::init_list(int /*id*/, NeighList *ptr)
-{
-  list = ptr;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeSnapneigh::compute_array()
-{
-
-  if (dbirjflag){
-    //printf("----- dbirjflag true.\n");
-    get_dbirj_length();
-    //printf("----- got dbirj_length\n");
-  }
-
-  //printf("----- cutmax cutforce: %f %f\n", cutmax, force->pair->cutforce);
-  //else{
-  int ntotal = atom->nlocal + atom->nghost;
-
-  invoked_array = update->ntimestep;
-
-  // invoke full neighbor list (will copy or build if necessary)
-  neighbor->build_one(list);
-
-  const int inum = list->inum;
-  const int* const ilist = list->ilist;
-  const int* const numneigh = list->numneigh;
-  int** const firstneigh = list->firstneigh;
-  int * const type = atom->type;
-
-  // compute sna derivatives for each atom in group
-  // use full neighbor list to count atoms less than cutoff
-
-  double** const x = atom->x;
-  const int* const mask = atom->mask;
-  //printf("----- inum: %d\n", inum);
-  //printf("----- NEIGHMASK: %d\n", NEIGHMASK);
-  int ninside;
-  int numneigh_sum = 0;
-  int dbirj_row_indx;
-  int dbiri_indx=0;
-  for (int ii = 0; ii < inum; ii++) {
-    int irow = 0;
-    if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
-    //printf("----- i, itag: %d %d\n", ilist[ii] & NEIGHMASK, atom->tag[ilist[ii]]);
-    const int i = ilist[ii];
-    //printf("----- ii, i: %d %d\n", ii, i);
-    //printf("----- mask[i] groupbit: %d %d\n", mask[i], groupbit);
-    if (mask[i] & groupbit) {
-
-      const double xtmp = x[i][0];
-      const double ytmp = x[i][1];
-      const double ztmp = x[i][2];
-      const int itype = type[i];
-      int ielem = 0;
-      if (chemflag)
-        ielem = map[itype];
-      const double radi = radelem[itype];
-      const int* const jlist = firstneigh[i];
-      const int jnum = numneigh[i];
-      const int typeoffset_local = ndims_peratom*nperdim*(itype-1);
-      const int typeoffset_global = nperdim*(itype-1);
-
-      // insure rij, inside, and typej  are of size jnum
-
-      //snaptr->grow_rij(jnum);
-
-      // rij[][3] = displacements between atom I and those neighbors
-      // inside = indices of neighbors of I within cutoff
-      // typej = types of neighbors of I within cutoff
-      // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
-
-      /*
-      This loop assigns quantities in snaptr.
-      snaptr is a SNA class instance, see sna.h
-
-      */
-      //int ninside = 0;
-      ninside=0;
-      for (int jj = 0; jj < jnum; jj++) {
-        int j = jlist[jj];
-        j &= NEIGHMASK;
-
-        const double delx = x[j][0] - xtmp;
-        const double dely = x[j][1] - ytmp;
-        const double delz = x[j][2] - ztmp;
-        const double rsq = delx*delx + dely*dely + delz*delz;
-        int jtype = type[j];
-        int jelem = 0;
-        if (chemflag)
-          jelem = map[jtype];
-        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-          if (dbirjflag){
-            //dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ; // THIS IS WRONG, SEE NEXT VAR.
-            //dbirj_row_indx = 3*neighsum[atom->tag[i]-1] + 3*(atom->tag[i]-1) + 3*icounter[atom->tag[j]-1]; // 3*tagi is to leave space for dBi/dRi
-            dbirj_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] + 3*(atom->tag[j]-1); // THIS IS WRONG, SEE NEXT VAR.
-            //printf("--- %d %d %d %d\n", dbirj_row_indx, 3*neighsum[atom->tag[i]-1], 3*(atom->tag[i]-1), jj);
-            //printf("jtag, icounter, dbirj_row_indx: %d, %d, %d %d %d\n", atom->tag[j], icounter[atom->tag[j]-1], dbirj_row_indx+0, dbirj_row_indx+1, dbirj_row_indx+2);
-            icounter[atom->tag[j]-1] += 1;
-
-            neighs[dbirj_row_indx+0][0] = atom->tag[i];
-            neighs[dbirj_row_indx+1][0] = atom->tag[i];
-            neighs[dbirj_row_indx+2][0] = atom->tag[i];
-
-            neighs[dbirj_row_indx+0][1] = atom->tag[j];
-            neighs[dbirj_row_indx+1][1] = atom->tag[j];
-            neighs[dbirj_row_indx+2][1] = atom->tag[j];
-
-            neighs[dbirj_row_indx+0][2] = 0;
-            neighs[dbirj_row_indx+1][2] = 1;
-            neighs[dbirj_row_indx+2][2] = 2;
-
-            dbiri_indx = dbiri_indx+3;
-          }
-        }
-      }
-
-      //printf("--- dbiri_indx: %d\n", dbiri_indx);
-      // Put dBi/dRi in
-
-      neighs[dbiri_indx+0][0] = atom->tag[i];
-      neighs[dbiri_indx+1][0] = atom->tag[i];
-      neighs[dbiri_indx+2][0] = atom->tag[i];
-
-      neighs[dbiri_indx+0][1] = atom->tag[i];
-      neighs[dbiri_indx+1][1] = atom->tag[i];
-      neighs[dbiri_indx+2][1] = atom->tag[i];
-
-      neighs[dbiri_indx+0][2] = 0;
-      neighs[dbiri_indx+1][2] = 1;
-      neighs[dbiri_indx+2][2] = 2;
-
-      dbiri_indx = dbiri_indx+3;
-    }
-
-    numneigh_sum += ninside;
-  } // for (int ii = 0; ii < inum; ii++)
-
-
-  // Check icounter.
-  /*
-  for (int ii = 0; ii < inum; ii++) {
-    const int i = ilist[ii];
-    if (mask[i] & groupbit) {
-      printf("icounter[i]: %d\n", icounter[i]);
-    }
-  }
-  */
-
-
-  // sum up over all processes
-  // I'll need to do something like this...
-  /*
-  MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
-  // assign energy to last column
-  for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
-  int irow = 0;
-  double reference_energy = c_pe->compute_scalar();
-  snapall[irow][lastcol] = reference_energy;
-  */
-
-  /*
-  for (int i=0; i<dbirj_rows; i++){
-    printf("----- %d: %f %f\n", i, array[i][0], array[i][1]);
-  }
-
-  //printf("vector[0]: %d\n", vector[0]);
-  printf("----- End of compute snapneigh.\n");
-  */
-}
-
-/* ----------------------------------------------------------------------
-   compute dbirj length
-------------------------------------------------------------------------- */
-
-void ComputeSnapneigh::get_dbirj_length()
-{
-  // invoke full neighbor list (will copy or build if necessary)
-  neighbor->build_one(list);
-  dbirj_rows = 0;
-  const int inum = list->inum;
-  const int* const ilist = list->ilist;
-  const int* const numneigh = list->numneigh;
-  int** const firstneigh = list->firstneigh;
-  int * const type = atom->type;
-  const int* const mask = atom->mask;
-  double** const x = atom->x;
-  //printf("----- inum: %d\n", inum);
-  memory->create(neighsum, atom->nlocal, "snapneigh:neighsum");
-  memory->create(nneighs, atom->nlocal, "snapneigh:nneighs");
-  memory->create(icounter, atom->nlocal, "snapneigh:icounter");
-  //memory->create(dbiri, 3*inum,ncoeff, "snapneigh:dbiri");
-  /*
-  for (int ii=0; ii<inum; ii++){
-    for (int icoeff=0; icoeff<ncoeff; icoeff++){
-      dbiri[ii][icoeff]=0.0;
-    }
-  }
-  */
-  for (int ii = 0; ii < inum; ii++) {
-    const int i = ilist[ii];
-    if (mask[i] & groupbit) {
-      icounter[i]=0;
-      neighsum[i] = 0;
-      nneighs[i] = 0;
-      const double xtmp = x[i][0];
-      const double ytmp = x[i][1];
-      const double ztmp = x[i][2];
-      const int itype = type[i];
-      const int* const jlist = firstneigh[i];
-      const int jnum = numneigh[i];
-      //printf("-----   jnum: %d\n", jnum);
-      int jnum_cutoff = 0;
-      for (int jj = 0; jj < jnum; jj++) {
-        int j = jlist[jj];
-        j &= NEIGHMASK;
-
-        const double delx = x[j][0] - xtmp;
-        const double dely = x[j][1] - ytmp;
-        const double delz = x[j][2] - ztmp;
-        const double rsq = delx*delx + dely*dely + delz*delz;
-        int jtype = type[j];
-
-        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-          dbirj_rows += 1; //jnum + 1;
-          jnum_cutoff += 1;
-          nneighs[i]+=1;
-        }
-      }
-      //printf("----- jnum_cutoff: %d\n", jnum_cutoff);
-    }
-  }
-
-  dbirj_rows *= ndims_force;
-
-  // Loop over all atoms again to calculate neighsum.
-  for (int ii = 0; ii < inum; ii++) {
-    const int i = ilist[ii];
-    if (mask[i] & groupbit) {
-      //printf("nneighs[i]: %d\n", nneighs[i]);
-      //neighsum[i] = 0;
-      //printf("i nneighs[i]: %d %d\n", i, nneighs[i]);
-      if (i==0){
-        neighsum[i]=0;
-      }
-      else{
-        for (int jj=0; jj < ii; jj++){
-          const int j = ilist[jj];
-          if (mask[j] & groupbit) {
-            //printf("  j nneighs[j-1]: %d %d\n", j, nneighs[j]);
-            neighsum[i] += nneighs[j];
-          }
-        }
-        //neighsum[i] += 1; // Add 1 for the self term dBi/dRi
-      }
-    }
-    //printf("%d\n", neighsum[i]);
-  }
-
-  size_array_rows = dbirj_rows+(3*atom->nlocal);
-  size_array_cols = 3;
-  //memory->create(dbirj, dbirj_rows, ncoeff, "snapneigh:dbirj");
-  memory->create(neighs, size_array_rows, size_array_cols, "snapneigh:neighs");
-
-  //vector = neighs;
-  array = neighs;
-  // Set size array rows which now depends on dbirj_rows.
-  //size_array_rows = bik_rows+dbirj_rows+ndims_virial;
-  //printf("----- dbirj_rows: %d\n", dbirj_rows);
-  //printf("----- end of dbirj length.\n");
-
-}
-
-/* ----------------------------------------------------------------------
-   compute array length
-------------------------------------------------------------------------- */
-
-double ComputeSnapneigh::compute_scalar()
-{
-  if (dbirjflag) get_dbirj_length();
-  return size_array_rows;
-}
-
-/* ----------------------------------------------------------------------
-   memory usage
-------------------------------------------------------------------------- */
-
-double ComputeSnapneigh::memory_usage()
-{
-
-  double bytes = (double)size_array_rows*size_array_cols *
-    sizeof(double);                                     // array
-
-  return bytes;
-}
diff --git a/src/ML-SNAP/compute_snapneigh.h b/src/ML-SNAP/compute_snapneigh.h
deleted file mode 100644
index 1ac712a101..0000000000
--- a/src/ML-SNAP/compute_snapneigh.h
+++ /dev/null
@@ -1,73 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef COMPUTE_CLASS
-// clang-format off
-ComputeStyle(snapneigh,ComputeSnapneigh);
-// clang-format on
-#else
-
-#ifndef LMP_COMPUTE_SNAPNEIGH_H
-#define LMP_COMPUTE_SNAPNEIGH_H
-
-#include "compute.h"
-
-namespace LAMMPS_NS {
-
-class ComputeSnapneigh : public Compute {
- public:
-  ComputeSnapneigh(class LAMMPS *, int, char **);
-  ~ComputeSnapneigh() override;
-  void init() override;
-  void init_list(int, class NeighList *) override;
-  void compute_array() override;
-  double compute_scalar() override;
-  double memory_usage() override;
-
- private:
-  FILE * fh_d;
-  int natoms, nmax, size_peratom, lastcol;
-  int ncoeff, nperdim, yoffset, zoffset;
-  int ndims_peratom, ndims_force, ndims_virial;
-  double **cutsq;
-  class NeighList *list;
-  double **snap, **snapall;
-  double **snap_peratom;
-  double rcutfac;
-  double *radelem;
-  double *wjelem;
-  int *map;    // map types to [0,nelements)
-  int nelements, chemflag;
-  int switchinnerflag;
-  double *sinnerelem;
-  double *dinnerelem;
-  //class SNA *snaptr;
-  double cutmax;
-  int quadraticflag;
-  //int bikflag;
-  //int bik_rows;
-  int bikflag, bik_rows, dbirjflag, dbirj_rows;
-  double **dbirj;
-  double **dbiri; // dBi/dRi = sum(-dBi/dRj) over neighbors j
-  int *nneighs; // number of neighs inside the snap cutoff.
-  int *neighsum;
-  int *icounter; // counting atoms i for each j.
-  double **neighs; // neighborlist for neural networks
-
-  void get_dbirj_length();
-};
-
-}    // namespace LAMMPS_NS
-
-#endif
-#endif

From 1099199e9303107eee6d2e7649fcaf57165c20f8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 22 Jun 2022 14:22:23 -0400
Subject: [PATCH 428/585] remove any remap related documentation. add paragraph
 about file compatibility

---
 doc/src/read_restart.rst | 55 ++++++++++++++++++++--------------------
 1 file changed, 27 insertions(+), 28 deletions(-)

diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst
index b593fd51ae..f3065a2a5c 100644
--- a/doc/src/read_restart.rst
+++ b/doc/src/read_restart.rst
@@ -11,7 +11,6 @@ Syntax
    read_restart file flag
 
 * file = name of binary restart file to read in
-* flag = noremap (optional)
 
 Examples
 """"""""
@@ -19,10 +18,8 @@ Examples
 .. code-block:: LAMMPS
 
    read_restart save.10000
-   read_restart save.10000 noremap
    read_restart restart.*
    read_restart restart.*.mpiio
-   read_restart poly.*.% noremap
 
 Description
 """""""""""
@@ -40,20 +37,21 @@ processors in the current simulation and the settings of the
 changed by the :doc:`balance <balance>` or :doc:`fix balance
 <fix_balance>` commands.
 
-.. note::
-
-   When restart files are read, atoms are explicitly remapped back into
-   the simulation box and image flags updated accordingly.  In most
-   cases this will not make a difference since writing a restart file
-   will also trigger a rebuild of the neighbor lists and remapping of
-   atoms into the simulation box.  This extra remap results in some
-   overhead that can be avoided by appending the optional *noremap* flag
-   to the read_restart command.
-
 Restart files are saved in binary format to enable exact restarts,
 meaning that the trajectories of a restarted run will precisely match
 those produced by the original run had it continued on.
 
+The binary restart file format was not designed with backward, forward,
+or cross-platform compatibility in mind, so the files are only expected
+to be read correctly by the same LAMMPS executable on the same platform.
+Changes to the architecture, compilation settings, or LAMMPS version can
+render a restart file unreadable or it may read the data incorrectly.
+If you want a more portable format, you can use the data file format as
+created by the :doc:`write_data <write_data>` command.  Binary restart
+files can also be converted into a data file from the command line by
+the LAMMPS executable that wrote them using the :ref:`-restart2data
+<restart2data>` command line flag.
+
 Several things can prevent exact restarts due to round-off effects, in
 which case the trajectories in the 2 runs will slowly diverge.  These
 include running on a different number of processors or changing
@@ -221,17 +219,17 @@ its calculations in a consistent manner.
 
 .. note::
 
-   There are a handful of commands which can be used before or
-   between runs which may require a system initialization.  Examples
-   include the "balance", "displace_atoms", "delete_atoms", "set" (some
-   options), and "velocity" (some options) commands.  This is because
-   they can migrate atoms to new processors.  Thus they will also discard
-   unused "state" information from fixes.  You will know the discard has
+   There are a handful of commands which can be used before or between
+   runs which may require a system initialization.  Examples include the
+   "balance", "displace_atoms", "delete_atoms", "set" (some options),
+   and "velocity" (some options) commands.  This is because they can
+   migrate atoms to new processors.  Thus they will also discard unused
+   "state" information from fixes.  You will know the discard has
    occurred because a list of discarded fixes will be printed to the
    screen and log file, as explained above.  This means that if you wish
    to retain that info in a restarted run, you must re-specify the
-   relevant fixes and computes (which create fixes) before those commands
-   are used.
+   relevant fixes and computes (which create fixes) before those
+   commands are used.
 
 Some pair styles, like the :doc:`granular pair styles <pair_gran>`, also
 use a fix to store "state" information that persists from timestep to
@@ -244,18 +242,19 @@ LAMMPS allows bond interactions (angle, etc) to be turned off or
 deleted in various ways, which can affect how their info is stored in
 a restart file.
 
-If bonds (angles, etc) have been turned off by the :doc:`fix shake <fix_shake>` or :doc:`delete_bonds <delete_bonds>` command,
-their info will be written to a restart file as if they are turned on.
-This means they will need to be turned off again in a new run after
-the restart file is read.
+If bonds (angles, etc) have been turned off by the :doc:`fix shake
+<fix_shake>` or :doc:`delete_bonds <delete_bonds>` command, their info
+will be written to a restart file as if they are turned on.  This means
+they will need to be turned off again in a new run after the restart
+file is read.
 
 Bonds that are broken (e.g. by a bond-breaking potential) are written
 to the restart file as broken bonds with a type of 0.  Thus these
 bonds will still be broken when the restart file is read.
 
-Bonds that have been broken by the :doc:`fix bond/break <fix_bond_break>` command have disappeared from the
-system.  No information about these bonds is written to the restart
-file.
+Bonds that have been broken by the :doc:`fix bond/break
+<fix_bond_break>` command have disappeared from the system.  No
+information about these bonds is written to the restart file.
 
 ----------
 

From 7c44eac0a6bdc7359beda0a1950e64a89622b0a2 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 23 Jun 2022 11:43:14 -0600
Subject: [PATCH 429/585] Added more to README and obtain MPI settings from
 lammps Python module

---
 examples/snap/README.md             | 14 ++++++-
 examples/snap/compute.snap.dat      | 59 -----------------------------
 examples/snap/compute_snap_dgrad.py | 20 +++++-----
 3 files changed, 24 insertions(+), 69 deletions(-)
 delete mode 100644 examples/snap/compute.snap.dat

diff --git a/examples/snap/README.md b/examples/snap/README.md
index e1bd54ff37..305f920ae8 100644
--- a/examples/snap/README.md
+++ b/examples/snap/README.md
@@ -1 +1,13 @@
-See `compute_snap_dgrad.py` for a test that compares the dBi/dRj from compute snap (`dgradflag=1`) to the sum of dBi/dRj from usual compute snap (`dgradflag=0`).
+This directory contains a variety of tests for the ML-SNAP package. These include:
+
+in.snap.Ta06A                     # SNAP linear Ta potential
+in.snap.W.2940                    # SNAP linear W potential
+in.snap.hybrid.WSNAP.HePair       # Hybrid overlay pair style for linear SNAP W potential and twobody tables for He-He and W-He 
+in.snap.WBe.PRB2019               # SNAP linear W/Be potential
+in.snap.InP.JCPA2020              # SNAP linear InP potential using chem keyword (explicit multi-element)
+in.snap.Mo_Chen                   # SNAP linear Mo potential
+in.snap.compute                   # SNAP compute for training a linear model
+in.snap.compute.quadratic         # SNAP compute for training a quadratic model
+in.snap.scale.Ni_Zuo_JCPA2020     # SNAP linear Ni potential with thermodynamic integration (fix adapt scale)
+
+compute_snap_dgrad.py             # SNAP compute with dgradflag (dBi/dRj) for training a non-linear model
diff --git a/examples/snap/compute.snap.dat b/examples/snap/compute.snap.dat
deleted file mode 100644
index 60aa40fdd6..0000000000
--- a/examples/snap/compute.snap.dat
+++ /dev/null
@@ -1,59 +0,0 @@
-# Time-averaged data for fix snap
-# TimeStep Number-of-rows
-# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11]
-0 55
-1 0 0 0 0 0 3.12659e+06 1.91282e+06 1.01756e+06 1.18149e+06 419003 2775.75
-2 0 0 0 0 0 0 -2617.97 -11804.8 -32003.5 -14156.5 -126.705
-3 0 0 0 0 0 0 -2414.16 -4239.67 -6275.15 -3852.23 -118.927
-4 0 0 0 0 0 0 2529.98 3883.7 6245.75 2522.89 103.66
-5 0 0 0 0 0 0 411.847 604.579 57.0959 1095.67 -188.806
-6 0 0 0 0 0 0 1541.86 4697.43 11841.7 5519.43 275.079
-7 0 0 0 0 0 0 -2870.68 -1447.5 4412.24 1032.92 -63.9586
-8 0 0 0 0 0 0 1193.62 7012.92 20475.9 9007.1 230.377
-9 0 0 0 0 0 0 4848.36 11241.9 22593.7 11630.3 42.8991
-10 0 0 0 0 0 0 -1770.07 -2679.25 -3788.5 -2555.62 -135.264
-11 0 0 0 0 0 0 -4969.62 -8016.32 -11201.8 -7220.33 -85.5022
-12 0 0 0 0 0 0 1641.76 3596.16 7806.47 3219.57 40.8509
-13 0 0 0 0 0 0 325.571 4349.75 13049 5826.43 27.2534
-14 0 0 0 0 0 0 5920.17 5611.27 846.546 2245.23 83.7477
-15 0 0 0 0 0 0 -888.529 -848.965 -1874.49 -290.268 -68.0047
-16 0 0 0 0 0 0 -1916.74 67.9945 4784.3 2143.56 -39.6058
-17 0 0 0 0 0 0 -4098.57 -10375.2 -22007.6 -10355 -200.101
-18 0 0 0 0 0 0 -2284.58 -6551.33 -15184.8 -7117.19 -67.4731
-19 0 0 0 0 0 0 -2737.86 -632.669 6669.64 2094.01 52.5289
-20 0 0 0 0 0 0 -2329.4 -41.9068 7566.17 1913.97 100.188
-21 0 0 0 0 0 0 -444.112 -2754.7 -8428.65 -3849.65 -122.932
-22 0 0 0 0 0 0 -70.5051 111.212 854.264 255.733 65.2259
-23 0 0 0 0 0 0 3554.61 12874.2 31397 14566.8 47.5973
-24 0 0 0 0 0 0 1865.24 2108.07 1180.27 1465.26 91.3443
-25 0 0 0 0 0 0 -889.973 2561.32 11256.4 4537.35 77.4022
-26 0 0 0 0 0 0 3550.36 106.913 -9710.14 -2944.98 144.241
-27 0 0 0 0 0 0 -4712.47 -8838.63 -14464.9 -8091.56 -224.069
-28 0 0 0 0 0 0 -2024.94 -4432.38 -9505.05 -4018.8 -207.602
-29 0 0 0 0 0 0 2379.69 4724.47 7670.76 5006.86 -23.6309
-30 0 0 0 0 0 0 376.992 1771.26 5976.85 2024.35 134.961
-31 0 0 0 0 0 0 1237.27 -1519.65 -9085.33 -3530.88 -43.4288
-32 0 0 0 0 0 0 583.161 6064.47 18404.5 7643.32 243.05
-33 0 0 0 0 0 0 -2538.86 -2021.15 691.987 -389.262 -141.239
-34 0 0 0 0 0 0 2885.38 5612.51 9715.93 5772.93 193.908
-35 0 0 0 0 0 0 -6048.23 -11209.3 -18774.1 -10567.4 -252.412
-36 0 0 0 0 0 0 -1418.32 -3619.88 -5764.64 -4231.84 203.031
-37 0 0 0 0 0 0 3007.44 1474.23 -3713.21 -994.284 140.462
-38 0 0 0 0 0 0 4888.42 4654.63 805.35 2190.37 43.3575
-39 0 0 0 0 0 0 969.58 3277.56 6218.65 3924.82 -58.9942
-40 0 0 0 0 0 0 2987.73 4234.51 5529.54 3085.54 43.2781
-41 0 0 0 0 0 0 810.067 -1872.94 -8730.18 -3125.43 -210.33
-42 0 0 0 0 0 0 2844.79 2986.48 1115.95 1588.01 123.161
-43 0 0 0 0 0 0 134.538 -4097.82 -14380.1 -6204.27 -19.7911
-44 0 0 0 0 0 0 -2999.2 -2447.09 1548.16 -1098.43 162.086
-45 0 0 0 0 0 0 -2288.5 -5930.54 -12773.2 -6503.71 -200.232
-46 0 0 0 0 0 0 -2625.62 -6290.98 -12970.9 -6562.73 -182.126
-47 0 0 0 0 0 0 -228.949 4114.07 13655.9 5798.77 32.8425
-48 0 0 0 0 0 0 2900.97 5126.05 7340.27 4953.94 90.5452
-49 0 0 0 0 0 0 1798.49 -1194.98 -9074.02 -3404.76 -11.9431
-50 0 0 0 0 0 0 -3.09692e+06 -3.518e+06 -4.33318e+06 -2.30338e+06 1.32116e+08
-51 0 0 0 0 0 0 -3.10721e+06 -3.53165e+06 -4.34977e+06 -2.31581e+06 1.28785e+08
-52 0 0 0 0 0 0 -3.10871e+06 -3.53788e+06 -4.36295e+06 -2.32103e+06 1.4248e+08
-53 0 0 0 0 0 0 3585.35 6805.98 11450.9 6458.62 914589
-54 0 0 0 0 0 0 -6674.27 -11551.6 -17884.1 -10474.7 -2.08251e+06
-55 0 0 0 0 0 0 -11913.9 -22733.1 -38858.2 -21261 -7.73337e+06
diff --git a/examples/snap/compute_snap_dgrad.py b/examples/snap/compute_snap_dgrad.py
index 84d0b8113a..51a3c08132 100644
--- a/examples/snap/compute_snap_dgrad.py
+++ b/examples/snap/compute_snap_dgrad.py
@@ -13,14 +13,14 @@ from __future__ import print_function
 import sys
 import ctypes
 import numpy as np
-
-# uncomment this if running in parallel via mpi4py
-#me = 0
-#from mpi4py import MPI
-#me = MPI.COMM_WORLD.Get_rank()
-#nprocs = MPI.COMM_WORLD.Get_size()
-
 from lammps import lammps, LMP_TYPE_ARRAY, LMP_STYLE_GLOBAL
+
+# get MPI settings from LAMMPS
+
+lmp = lammps()
+me = lmp.extract_setting("world_rank")
+nprocs = lmp.extract_setting("world_size")
+
 cmds = ["-screen", "none", "-log", "none"]
 lmp = lammps(cmdargs=cmds)
 
@@ -82,10 +82,12 @@ if (twojmax % 2 == 0):
     nd = int(m*(m+1)*(2*m+1)/6)
 else:
     nd = int(m*(m+1)*(m+2)/3)
-print(f"Number of descriptors based on twojmax : {nd}")
+if me == 0:
+    print(f"Number of descriptors based on twojmax : {nd}")
 
 # Run lammps with dgradflag on
-print("Running with dgradflag on")
+if me == 0:
+    print("Running with dgradflag on")
 run_lammps(1)
 
 # Get global snap array

From 447c83662955547687d4018a2084aa45132077b2 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 23 Jun 2022 11:56:46 -0600
Subject: [PATCH 430/585] Reverted in.snap.compute

---
 examples/snap/in.snap.compute | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/examples/snap/in.snap.compute b/examples/snap/in.snap.compute
index 005ba8b1a3..b0c7314882 100644
--- a/examples/snap/in.snap.compute
+++ b/examples/snap/in.snap.compute
@@ -3,7 +3,7 @@
 # initialize simulation
 
 variable 	nsteps index 0
-variable 	nrep equal 2
+variable 	nrep equal 1
 variable 	a equal 2.0
 units		metal
 
@@ -81,7 +81,7 @@ thermo 		100
 
 # test output:   1: total potential energy
 #                2: xy component of stress tensor
-#                3: Sum(B_{000}^i, all i of type 2)
+#                3: Sum(B_{000}^i, all i of type 2) 
 #                4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j)
 #                5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2)
 #
@@ -89,7 +89,7 @@ thermo 		100
 
 thermo_style	custom &
 		pe            pxy            c_bsum2[1]   c_vbsum[55]    v_db_2_25 &
-		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10]
+		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] 
 thermo_modify 	norm no
 
 # dump 		mydump_db all custom 1000 dump_db id c_db[*]

From 2bc50791aad559ef9b57045c848ad5b810d05645 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 23 Jun 2022 12:16:42 -0600
Subject: [PATCH 431/585] Clean up files.

---
 python/examples/in.lj           | 25 -------------------------
 python/lammps/mliap/__init__.py |  3 +--
 src/ML-SNAP/compute_snap.h      |  2 --
 src/ML-SNAP/sna.cpp             |  3 ---
 4 files changed, 1 insertion(+), 32 deletions(-)
 delete mode 100644 python/examples/in.lj

diff --git a/python/examples/in.lj b/python/examples/in.lj
deleted file mode 100644
index 3dc80bdfea..0000000000
--- a/python/examples/in.lj
+++ /dev/null
@@ -1,25 +0,0 @@
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-atom_modify	map array
-
-lattice		fcc 0.8442
-region		box block 0 4 0 4 0 4
-create_box	1 box
-create_atoms	1 box
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 20 check no
-
-fix		1 all nve
-
-variable        fx atom fx
-
-run		10
diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
index 57a9eadd7e..57fe97d803 100644
--- a/python/lammps/mliap/__init__.py
+++ b/python/lammps/mliap/__init__.py
@@ -4,8 +4,7 @@
 # try to improperly start up a new interpreter.
 import sysconfig
 import ctypes
-#library = sysconfig.get_config_vars('INSTSONAME')[0]
-library="/usr/local/Cellar/python@3.10/3.10.4/Frameworks/Python.framework/Versions/3.10/Python"
+library = sysconfig.get_config_vars('INSTSONAME')[0]
 try:
     pylib = ctypes.CDLL(library)
 except OSError as e:
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index 447f6d286d..8dc72c3bd5 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -54,8 +54,6 @@ class ComputeSnap : public Compute {
   class SNA *snaptr;
   double cutmax;
   int quadraticflag;
-  //int bikflag;
-  //int bik_rows;
   int bikflag, bik_rows, dgradflag, dgrad_rows;
   double **dgrad;
   double **dbiri; // dBi/dRi = sum(-dBi/dRj) over neighbors j
diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp
index d71eeaa7cb..30ae30ae4f 100644
--- a/src/ML-SNAP/sna.cpp
+++ b/src/ML-SNAP/sna.cpp
@@ -776,7 +776,6 @@ void SNA::compute_dbidrj()
 
   int elem3 = elem_duarray;
 
-  //printf("----- idxb_max: %d\n", idxb_max);
   for (int jjb = 0; jjb < idxb_max; jjb++) {
     const int j1 = idxb[jjb].j1;
     const int j2 = idxb[jjb].j2;
@@ -1336,8 +1335,6 @@ double SNA::memory_usage()
 void SNA::create_twojmax_arrays()
 {
 
-  //printf("----- idxb_max: %d\n", idxb_max);
-  //printf("----- ntriples: %d\n", ntriples);
   int jdimpq = twojmax + 2;
   memory->create(rootpqarray, jdimpq, jdimpq,
                  "sna:rootpqarray");

From 8e3a1e84a629e4776683c9acba3500abcdefed42 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 23 Jun 2022 12:32:40 -0600
Subject: [PATCH 432/585] More cleaning up.

---
 python/examples/simple.py  | 20 ++++++++++----------
 src/ML-SNAP/compute_snap.h |  1 -
 2 files changed, 10 insertions(+), 11 deletions(-)

diff --git a/python/examples/simple.py b/python/examples/simple.py
index 2f9c191165..8925ce48c0 100755
--- a/python/examples/simple.py
+++ b/python/examples/simple.py
@@ -5,10 +5,10 @@
 # Purpose: mimic operation of examples/COUPLE/simple/simple.cpp via Python
 
 # Serial syntax: simple.py in.lammps
-#                in.simple = LAMMPS input script
+#                in.lammps = LAMMPS input script
 
-# Parallel syntax: mpirun -np 4 python simple.py in.simple
-#                  in.simple = LAMMPS input script
+# Parallel syntax: mpirun -np 4 simple.py in.lammps
+#                  in.lammps = LAMMPS input script
 # also need to uncomment mpi4py sections below
 
 from __future__ import print_function
@@ -27,9 +27,9 @@ infile = sys.argv[1]
 me = 0
 
 # uncomment this if running in parallel via mpi4py
-from mpi4py import MPI
-me = MPI.COMM_WORLD.Get_rank()
-nprocs = MPI.COMM_WORLD.Get_size()
+#from mpi4py import MPI
+#me = MPI.COMM_WORLD.Get_rank()
+#nprocs = MPI.COMM_WORLD.Get_size()
 
 from lammps import lammps
 lmp = lammps()
@@ -122,10 +122,10 @@ if me == 0: print("Gather post scatter subset:",
 boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
 if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
 
-#lmp.reset_box([0,0,0],[10,10,8],0,0,0)
+lmp.reset_box([0,0,0],[10,10,8],0,0,0)
 
-#boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
-#if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
+boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
+if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
 
 # uncomment if running in parallel via mpi4py
-print("Proc %d out of %d procs has" % (me,nprocs), lmp)
+#print("Proc %d out of %d procs has" % (me,nprocs), lmp)
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index 8dc72c3bd5..2a9a94ef80 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -35,7 +35,6 @@ class ComputeSnap : public Compute {
   double memory_usage() override;
 
  private:
-  FILE * fh_d;
   int natoms, nmax, size_peratom, lastcol;
   int ncoeff, nperdim, yoffset, zoffset;
   int ndims_peratom, ndims_force, ndims_virial;

From 92ae5f656c000fdbdbf9b88f04b6cfd8ec28f6e7 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 23 Jun 2022 12:45:20 -0600
Subject: [PATCH 433/585] Change docs.

---
 doc/src/compute_sna_atom.rst | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index e3255f201d..eddd65bac5 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -459,7 +459,8 @@ gradient components
   \frac{\partial {B_{i,k}  }}{\partial {r}^a_j}
 
 where :math:`a` is the Cartesian direction for the gradient. The rows are organized in chunks, where each chunk corresponds to
-an atom :math:`j` in the system of :math:`N` atoms. The rows in an atom :math:`j` chunk correspond to neighbors :math:`i` of :math:`j`.
+an atom :math:`j` in the system of :math:`N` atoms. The rows in an atom
+:math:`j` chunk correspond to atoms :math:`i` that have :math:`j` as a neighbor.
 The number of rows in the atom :math:`j` chunk is therefore equal to the number of neighbors :math:`N_{neighs}[j]` within the SNAP
 potential cutoff radius of atom :math:`j`, times 3 for each Cartesian direction.
 The total number of rows for these descriptor gradients is therefore

From cf942e7d5f7af16b308a9e652cda8ccc78e2d19e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jun 2022 15:54:04 -0400
Subject: [PATCH 434/585] may check for MPI library Fortran support only if MPI
 is enabled

---
 unittest/fortran/CMakeLists.txt | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt
index 94672a58d8..047dcf3207 100644
--- a/unittest/fortran/CMakeLists.txt
+++ b/unittest/fortran/CMakeLists.txt
@@ -10,11 +10,6 @@ if(NOT CMAKE_Fortran_COMPILER_ID)
   message(STATUS "Skipping Tests for the LAMMPS Fortran Module: cannot identify Fortran compiler")
   return()
 endif()
-find_package(MPI QUIET)
-if(BUILD_MPI AND NOT MPI_Fortran)
-  message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no MPI support for Fortran")
-  return()
-endif()
 
 if(CMAKE_Fortran_COMPILER)
   enable_language(C)
@@ -22,6 +17,10 @@ if(CMAKE_Fortran_COMPILER)
   get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE)
   if(BUILD_MPI)
     find_package(MPI REQUIRED)
+    if((NOT MPI_Fortran) OR (NOT MPI_Fortran_HAVE_F77_HEADER) OR (NOT MPI_Fortran_HAVE_F90_MODULE))
+      message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no MPI support for Fortran")
+      return()
+    endif()
   else()
     add_library(fmpi_stubs STATIC mpi_stubs.f90)
     add_library(MPI::MPI_Fortran ALIAS fmpi_stubs)

From 14d472d6911e4a3ea2709fb215452fabb0ab3071 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 23 Jun 2022 16:30:53 -0600
Subject: [PATCH 435/585] First 3 columns are reference forces and indices,
 instead of last 3 columns.

---
 doc/src/compute_sna_atom.rst        | 37 ++++++++-----
 examples/snap/compute_snap_dgrad.py |  9 ++--
 src/ML-SNAP/compute_snap.cpp        | 83 +++++++++++++++--------------
 src/ML-SNAP/compute_snap.h          |  3 +-
 4 files changed, 72 insertions(+), 60 deletions(-)

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index eddd65bac5..e2655585f3 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -343,13 +343,16 @@ When the central atom and the neighbor atom have different types,
 the values of :math:`S_{inner}` and :math:`D_{inner}` are
 the arithmetic means of the values for both types.
 
-The keyword *dgradflag* determines whether or not to sum the bispectrum descriptor gradients over neighboring atoms *i'*
-as explained with *snad/atom* above. If *dgradflag* is set to 1 then the descriptor gradient rows of the global snap array
-are not summed over atoms *i'*. Instead, each row corresponds to a single term :math:`\frac{\partial {B_{i,k}  }}{\partial {r}^a_j}`
+The keyword *dgradflag* determines whether or not to sum the bispectrum
+descriptor gradients over neighboring atoms *i'* as explained with *snad/atom*
+above. If *dgradflag* is set to 1 then the descriptor gradient rows of the
+global snap array are not summed over atoms *i'*. Instead, each row corresponds
+to a single term :math:`\frac{\partial {B_{i,k}  }}{\partial {r}^a_j}`
 where :math:`a` is the Cartesian direction for the gradient. This also changes
 the number of columns to be equal to the number of bispectrum components, with 3
 additional columns representing the indices :math:`i`, :math:`j`, and :math:`a`,
-as explained more in the Output info section below. The option *dgradflag=1* must be used with *bikflag=1*.
+as explained more in the Output info section below. The option *dgradflag=1*
+must be used with *bikflag=1*.
 
 .. note::
 
@@ -458,12 +461,14 @@ gradient components
 
   \frac{\partial {B_{i,k}  }}{\partial {r}^a_j}
 
-where :math:`a` is the Cartesian direction for the gradient. The rows are organized in chunks, where each chunk corresponds to
-an atom :math:`j` in the system of :math:`N` atoms. The rows in an atom
-:math:`j` chunk correspond to atoms :math:`i` that have :math:`j` as a neighbor.
-The number of rows in the atom :math:`j` chunk is therefore equal to the number of neighbors :math:`N_{neighs}[j]` within the SNAP
-potential cutoff radius of atom :math:`j`, times 3 for each Cartesian direction.
-The total number of rows for these descriptor gradients is therefore
+where :math:`a` is the Cartesian direction for the gradient. The rows are
+organized in chunks, where each chunk corresponds to an atom :math:`j` in the
+system of :math:`N` atoms. The rows in an atom :math:`j` chunk correspond to
+atoms :math:`i` that have :math:`j` as a neighbor. The number of rows in the
+atom :math:`j` chunk is therefore equal to the number of neighbors
+:math:`N_{neighs}[j]` within the SNAP potential cutoff radius of atom :math:`j`
+, times 3 for each Cartesian direction. The total number of rows for these
+descriptor gradients is therefore
 
 .. math::
 
@@ -472,10 +477,14 @@ The total number of rows for these descriptor gradients is therefore
 For *dgradflag=1*, the number of columns is equal to the number of bispectrum components,
 plus 3 additional columns representing the indices :math:`i`, :math:`j`, and :math:`a` which
 identify the atoms :math:`i` and :math:`j`, and Cartesian direction :math:`a` for which
-a particular gradient :math:`\frac{\partial {B_{i,k}  }}{\partial {r}^a_j}` belongs to. The reference energy and forces are also located in different parts of the array.
-The last 3 columns of the first :math:`N` rows belong to the reference potential force components.
-The first column of the last row, after the first :math:`N + 3 \sum_j^{N} N_{neighs}[j]` rows,
-contains the reference potential energy. The virial components are not used with this option.
+a particular gradient :math:`\frac{\partial {B_{i,k}  }}{\partial {r}^a_j}` belongs to.
+For the descriptor gradient rows, the first 3 columns contain the indices
+:math:`i`, :math:`j`, and :math:`a`, and the remaining columns contain gradients
+of different descriptors indexed by :math:`k`.
+The first 3 columns of the first :math:`N` rows belong to the reference
+potential force components. The first column of the last row, after the first
+:math:`N + 3 \sum_j^{N} N_{neighs}[j]` rows, contains the reference potential
+energy. The virial components are not used with this option.
 
 These values can be accessed by any command that uses per-atom values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
diff --git a/examples/snap/compute_snap_dgrad.py b/examples/snap/compute_snap_dgrad.py
index 51a3c08132..259e44a504 100644
--- a/examples/snap/compute_snap_dgrad.py
+++ b/examples/snap/compute_snap_dgrad.py
@@ -95,11 +95,11 @@ lmp_snap = lmp.numpy.extract_compute("snap",0, 2)
 
 # Extract dBj/dRi (includes dBi/dRi)
 natoms = lmp.get_natoms()
-fref1 = lmp_snap[0:natoms,-3:].flatten()
+fref1 = lmp_snap[0:natoms,0:3].flatten()
 eref1 = lmp_snap[-1,0] #lmp_snap[-6,0]
-dbdr_length = np.shape(lmp_snap)[0]-(natoms) - 1 #-6 # Length of neighborlist pruned dbdr array
-dBdR = lmp_snap[natoms:(natoms+dbdr_length),:]
-force_indices = lmp_snap[natoms:(natoms+dbdr_length),-3:].astype(np.int32)
+dbdr_length = np.shape(lmp_snap)[0]-(natoms) - 1 # Length of neighborlist pruned dbdr array
+dBdR = lmp_snap[natoms:(natoms+dbdr_length),3:(nd+3)]
+force_indices = lmp_snap[natoms:(natoms+dbdr_length),0:3].astype(np.int32)
 
 # Sum over neighbors j for each atom i, like dgradflag=0 does.
 array1 = np.zeros((3*natoms,nd))
@@ -108,7 +108,6 @@ for k in range(0,nd):
     for l in range(0,dbdr_length):
         j = force_indices[l,0]
         i = force_indices[l,1]
-        #array1[3*(i-1)+a,k] += dBdR[l,k]
         array1[3*(i)+a,k] += dBdR[l,k]
         a = a+1
         if (a>2):
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 88360a5005..8a4ff2249e 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -541,11 +541,20 @@ void ComputeSnap::compute_array()
       }
 
       // linear contributions
+
       int k;
-      if (dgradflag) k = 0;
-      else k = typeoffset_global;
-      for (int icoeff = 0; icoeff < ncoeff; icoeff++){
-        snap[irow][k++] += snaptr->blist[icoeff];
+      if (dgradflag){
+        k = 0;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++){
+          snap[irow][k+3] += snaptr->blist[icoeff];
+          k = k+1;
+        }
+      }
+      else{
+        k = typeoffset_global;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++){
+          snap[irow][k++] += snaptr->blist[icoeff];
+        }
       }
 
       // quadratic contributions
@@ -585,29 +594,29 @@ void ComputeSnap::compute_array()
               irow = snap_row_indx + bik_rows;
 
               // x-coordinate
-              snap[irow][icoeff+typeoffset_global] += dgrad[dgrad_row_indx+0][icoeff];
+              snap[irow][icoeff+3] += dgrad[dgrad_row_indx+0][icoeff];
               if (icoeff==(ncoeff-1)){
-                snap[irow][ncoeff] += dgrad[dgrad_row_indx+0][ncoeff];
-                snap[irow][ncoeff+1] += dgrad[dgrad_row_indx+0][ncoeff+1];
-                snap[irow][ncoeff+2] += dgrad[dgrad_row_indx+0][ncoeff+2];
+                snap[irow][0] += dgrad[dgrad_row_indx+0][ncoeff];
+                snap[irow][0+1] += dgrad[dgrad_row_indx+0][ncoeff+1];
+                snap[irow][0+2] += dgrad[dgrad_row_indx+0][ncoeff+2];
               }
               irow++;
 
               // y-coordinate
-              snap[irow][icoeff+typeoffset_global] += dgrad[dgrad_row_indx+1][icoeff];
+              snap[irow][icoeff+3] += dgrad[dgrad_row_indx+1][icoeff];
               if (icoeff==(ncoeff-1)){
-                snap[irow][ncoeff] += dgrad[dgrad_row_indx+1][ncoeff];
-                snap[irow][ncoeff+1] += dgrad[dgrad_row_indx+1][ncoeff+1];
-                snap[irow][ncoeff+2] += dgrad[dgrad_row_indx+1][ncoeff+2];
+                snap[irow][0] += dgrad[dgrad_row_indx+1][ncoeff];
+                snap[irow][0+1] += dgrad[dgrad_row_indx+1][ncoeff+1];
+                snap[irow][0+2] += dgrad[dgrad_row_indx+1][ncoeff+2];
               }
               irow++;
 
               // z-coordinate
-              snap[irow][icoeff+typeoffset_global]   += dgrad[dgrad_row_indx+2][icoeff];
+              snap[irow][icoeff+3]   += dgrad[dgrad_row_indx+2][icoeff];
               if (icoeff==(ncoeff-1)){
-                snap[irow][ncoeff] += dgrad[dgrad_row_indx+2][ncoeff];
-                snap[irow][ncoeff+1] += dgrad[dgrad_row_indx+2][ncoeff+1];
-                snap[irow][ncoeff+2] += dgrad[dgrad_row_indx+2][ncoeff+2];
+                snap[irow][0] += dgrad[dgrad_row_indx+2][ncoeff];
+                snap[irow][0+1] += dgrad[dgrad_row_indx+2][ncoeff+1];
+                snap[irow][0+2] += dgrad[dgrad_row_indx+2][ncoeff+2];
               }
               dbiri_indx = dbiri_indx+3;
             }
@@ -617,29 +626,29 @@ void ComputeSnap::compute_array()
             irow = dbiri_indx + bik_rows;
 
             // x-coordinate
-            snap[irow][icoeff+typeoffset_global] += dbiri[3*i+0][icoeff];
+            snap[irow][icoeff+3] += dbiri[3*i+0][icoeff];
             if (icoeff==(ncoeff-1)){
-              snap[irow][ncoeff] += dbiri[3*i+0][ncoeff];
-              snap[irow][ncoeff+1] += dbiri[3*i+0][ncoeff+1];
-              snap[irow][ncoeff+2] += dbiri[3*i+0][ncoeff+2];
+              snap[irow][0] += dbiri[3*i+0][ncoeff];
+              snap[irow][0+1] += dbiri[3*i+0][ncoeff+1];
+              snap[irow][0+2] += dbiri[3*i+0][ncoeff+2];
             }
             irow++;
 
             // y-coordinate
-            snap[irow][icoeff+typeoffset_global] += dbiri[3*i+1][icoeff];
+            snap[irow][icoeff+3] += dbiri[3*i+1][icoeff];
             if (icoeff==(ncoeff-1)){
-              snap[irow][ncoeff] += dbiri[3*i+1][ncoeff];
-              snap[irow][ncoeff+1] += dbiri[3*i+1][ncoeff+1];
-              snap[irow][ncoeff+2] += dbiri[3*i+1][ncoeff+2];
+              snap[irow][0] += dbiri[3*i+1][ncoeff];
+              snap[irow][0+1] += dbiri[3*i+1][ncoeff+1];
+              snap[irow][0+2] += dbiri[3*i+1][ncoeff+2];
             }
             irow++;
 
             // z-coordinate
-            snap[irow][icoeff+typeoffset_global]   += dbiri[3*i+2][icoeff];
+            snap[irow][icoeff+3]   += dbiri[3*i+2][icoeff];
             if (icoeff==(ncoeff-1)){
-              snap[irow][ncoeff] += dbiri[3*i+2][ncoeff];
-              snap[irow][ncoeff+1] += dbiri[3*i+2][ncoeff+1];
-              snap[irow][ncoeff+2] += dbiri[3*i+2][ncoeff+2];
+              snap[irow][0] += dbiri[3*i+2][ncoeff];
+              snap[irow][0+1] += dbiri[3*i+2][ncoeff+1];
+              snap[irow][0+2] += dbiri[3*i+2][ncoeff+2];
             }
 
             dbiri_indx = dbiri_indx+3;
@@ -672,12 +681,12 @@ void ComputeSnap::compute_array()
  // accumulate forces to global array
 
  if (dgradflag){
-   // for dgradflag=1, put forces at last 3 columns of bik rows
+   // for dgradflag=1, put forces at first 3 columns of bik rows
    for (int i=0; i<atom->nlocal; i++){
      int iglobal = atom->tag[i];
-     snap[iglobal-1][ncoeff+0] = atom->f[i][0];
-     snap[iglobal-1][ncoeff+1] = atom->f[i][1];
-     snap[iglobal-1][ncoeff+2] = atom->f[i][2];
+     snap[iglobal-1][0+0] = atom->f[i][0];
+     snap[iglobal-1][0+1] = atom->f[i][1];
+     snap[iglobal-1][0+2] = atom->f[i][2];
 
    }
  }
@@ -793,18 +802,13 @@ void ComputeSnap::get_dgrad_length()
   int * const type = atom->type;
   const int* const mask = atom->mask;
   double** const x = atom->x;
-  /*
-  memory->create(neighsum, inum, "snap:neighsum");
-  memory->create(nneighs, inum, "snap:nneighs");
-  memory->create(icounter, inum, "snap:icounter");
-  memory->create(dbiri, 3*atom->nlocal,ncoeff+3, "snap:dbiri");
-  */
+
   memory->create(neighsum, natoms, "snap:neighsum");
   memory->create(nneighs, natoms, "snap:nneighs");
   memory->create(icounter, natoms, "snap:icounter");
   memory->create(dbiri, 3*natoms,ncoeff+3, "snap:dbiri");
   if (atom->nlocal != natoms){
-    error->all(FLERR,"Compute snap dgradflag=1 does not support parallelism.");
+    error->all(FLERR,"Compute snap dgradflag=1 does not support parallelism yet.");
   }
   for (int ii=0; ii<3*natoms; ii++){
     for (int icoeff=0; icoeff<ncoeff; icoeff++){
@@ -870,7 +874,6 @@ void ComputeSnap::get_dgrad_length()
     }
   }
   // Set size array rows which now depends on dgrad_rows.
-  //size_array_rows = bik_rows+dgrad_rows+ndims_virial+3*atom->nlocal; // Add 3*N for dBi/dRi
   size_array_rows = bik_rows + dgrad_rows + 3*atom->nlocal + 1; // Add 3*N for dBi/dRi. and add 1 for reference energy
 
   memory->create(snap,size_array_rows,size_array_cols, "snap:snap");
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index 2a9a94ef80..dcdf339b72 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -54,7 +54,8 @@ class ComputeSnap : public Compute {
   double cutmax;
   int quadraticflag;
   int bikflag, bik_rows, dgradflag, dgrad_rows;
-  double **dgrad;
+  double **dgrad; // First ncoeff columns are descriptor derivatives.
+                  // Last 3 columns are indices i,j,a
   double **dbiri; // dBi/dRi = sum(-dBi/dRj) over neighbors j
   int *nneighs; // number of neighs inside the snap cutoff.
   int *neighsum;

From db079cd62077645424af307790625161daafca90 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jun 2022 22:27:04 -0400
Subject: [PATCH 436/585] must set thirdparty download URL variable for
 downloading MPICH4Win

---
 cmake/Modules/LAMMPSInterfacePlugin.cmake | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
index ec7a739785..0cdf0bb564 100644
--- a/cmake/Modules/LAMMPSInterfacePlugin.cmake
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -6,6 +6,9 @@ if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR})
     "Please remove CMakeCache.txt and CMakeFiles first.")
 endif()
 
+set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty"
+  CACHE STRING "URL for thirdparty package downloads")
+
 # global LAMMPS/plugin build settings
 set(LAMMPS_SOURCE_DIR ""  CACHE PATH "Location of LAMMPS sources folder")
 if(NOT LAMMPS_SOURCE_DIR)

From 6273e593a35d96585b2c7b68d4b15150ca8097d3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jun 2022 23:09:13 -0400
Subject: [PATCH 437/585] add "package" target to support building a windows
 installer with NSIS

---
 cmake/Modules/LAMMPSInterfacePlugin.cmake    |  7 +++++++
 examples/PACKAGES/pace/plugin/CMakeLists.txt | 17 +++++++++++++++++
 2 files changed, 24 insertions(+)

diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
index 0cdf0bb564..d80d7609b7 100644
--- a/cmake/Modules/LAMMPSInterfacePlugin.cmake
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -81,6 +81,13 @@ function(get_newest_file path variable)
   set(${variable} ${_bestfile} PARENT_SCOPE)
 endfunction()
 
+# get LAMMPS version date
+function(get_lammps_version version_header variable)
+    file(STRINGS ${version_header} line REGEX LAMMPS_VERSION)
+    string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\1\\2\\3" date "${line}")
+    set(${variable} "${date}" PARENT_SCOPE)
+endfunction()
+
 #################################################################################
 # LAMMPS C++ interface. We only need the header related parts except on windows.
 add_library(lammps INTERFACE)
diff --git a/examples/PACKAGES/pace/plugin/CMakeLists.txt b/examples/PACKAGES/pace/plugin/CMakeLists.txt
index f4068a03c9..6ad9c791ba 100644
--- a/examples/PACKAGES/pace/plugin/CMakeLists.txt
+++ b/examples/PACKAGES/pace/plugin/CMakeLists.txt
@@ -31,6 +31,23 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows")
   if(CMAKE_CROSSCOMPILING)
     set_target_properties(paceplugin  PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
   endif()
+
+  get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION)
+  find_program(MAKENSIS_PATH makensis)
+  if(MAKENSIS_PATH)
+    execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico
+      ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/paceplugin.nsis ${CMAKE_BINARY_DIR})
+    if(BUILD_MPI)
+      add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI paceplugin.nsis
+        DEPENDS paceplugin
+        BYPRODUCTS LAMMPS-ML-PACE-plugin-${LAMMPS_VERSION}-MPI.exe)
+    else()
+      add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} paceplugin.nsis
+        COMMAND ${CMAKE_COMMAND} -E echo ${PWD}
+        DEPENDS paceplugin lammps.ico lammps-text-logo-wide.bmp paceplugin.nsis
+        BYPRODUCTS LAMMPS-ML-PACE-plugin-${LAMMPS_VERSION}.exe)
+    endif()
+  endif()
 else()
   set_target_properties(paceplugin PROPERTIES LINK_FLAGS "-rdynamic")
 endif()

From ad3387143aaf1ee18c111d7fb1f9889f1c4f153f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 Jun 2022 06:18:22 -0400
Subject: [PATCH 438/585] add crosscompiling with MPI support to plugins
 package

---
 cmake/Modules/LAMMPSInterfacePlugin.cmake |  1 +
 examples/plugins/LAMMPSInterfaceCXX.cmake | 57 +++++++++++++++++++++--
 2 files changed, 54 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
index d80d7609b7..95bb707e86 100644
--- a/cmake/Modules/LAMMPSInterfacePlugin.cmake
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -99,6 +99,7 @@ endif()
 ################################################################################
 # MPI configuration
 if(NOT CMAKE_CROSSCOMPILING)
+  set(MPI_CXX_SKIP_MPICXX TRUE)
   find_package(MPI QUIET)
   option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
 else()
diff --git a/examples/plugins/LAMMPSInterfaceCXX.cmake b/examples/plugins/LAMMPSInterfaceCXX.cmake
index d52cf8f4e5..a3313215d6 100644
--- a/examples/plugins/LAMMPSInterfaceCXX.cmake
+++ b/examples/plugins/LAMMPSInterfaceCXX.cmake
@@ -1,6 +1,9 @@
 # Cmake script code to define the LAMMPS C++ interface
 # settings required for building LAMMPS plugins
 
+set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty"
+  CACHE STRING "URL for thirdparty package downloads")
+
 ################################################################################
 # helper function
 function(validate_option name values)
@@ -37,10 +40,56 @@ else()
 endif()
 
 if(BUILD_MPI)
-  find_package(MPI REQUIRED)
-  option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
-  if(LAMMPS_LONGLONG_TO_LONG)
-    target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
+  # do not include the (obsolete) MPI C++ bindings which makes
+  # for leaner object files and avoids namespace conflicts
+  set(MPI_CXX_SKIP_MPICXX TRUE)
+  # We use a non-standard procedure to cross-compile with MPI on Windows
+  if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
+    # Download and configure custom MPICH files for Windows
+    message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
+    set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
+    set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
+    set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
+    set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
+    mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
+    mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
+    mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
+    mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
+
+    include(ExternalProject)
+    if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
+      ExternalProject_Add(mpi4win_build
+        URL     ${MPICH2_WIN64_DEVEL_URL}
+        URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
+        CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+        BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+    else()
+      ExternalProject_Add(mpi4win_build
+        URL     ${MPICH2_WIN32_DEVEL_URL}
+        URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
+        CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+        BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+    endif()
+
+    ExternalProject_get_property(mpi4win_build SOURCE_DIR)
+    file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
+    add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
+    set_target_properties(MPI::MPI_CXX PROPERTIES
+      IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
+      INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
+      INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+    add_dependencies(MPI::MPI_CXX mpi4win_build)
+
+    # set variables for status reporting at the end of CMake run
+    set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
+    set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+    set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
+  else()
+    find_package(MPI REQUIRED)
+    option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
+    if(LAMMPS_LONGLONG_TO_LONG)
+      target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
+    endif()
   endif()
   target_link_libraries(lammps INTERFACE MPI::MPI_CXX)
 else()

From 7a5410a085499a48bc082d526d823b0beb0a9dc5 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 24 Jun 2022 15:09:15 -0600
Subject: [PATCH 439/585] support for >ELEMENTS MDI command

---
 examples/mdi/Run.sh    |  10 ++--
 src/MDI/fix_mdi_qm.cpp |  51 +++++++++++++++++--
 src/MDI/fix_mdi_qm.h   |   2 +
 src/MDI/mdi_engine.cpp | 110 ++++++++++++++++++++++++++++++++++-------
 src/MDI/mdi_engine.h   |   3 ++
 5 files changed, 149 insertions(+), 27 deletions(-)

diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh
index 3817841103..3b70a8bf79 100644
--- a/examples/mdi/Run.sh
+++ b/examples/mdi/Run.sh
@@ -3,7 +3,7 @@
 # -------------------------------------------------
 # -------------------------------------------------
 
-# Example 1
+# Example 1 = run ab initio MD (AIMD)
 
 # ---
 
@@ -56,7 +56,7 @@ mv log.aimd.engine.plugin log.aimd.engine.plugin.3
 # -------------------------------------------------
 # -------------------------------------------------
 
-# Example 2
+# Example 2 = run LAMMPS, compute QM forces on snapshots from a long run
 
 # ---
 
@@ -116,7 +116,7 @@ mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.3
 # -------------------------------------------------
 # -------------------------------------------------
 
-# Example 3
+# Example 3 = run LAMMPS, compute QM forces on series of independent systems
 
 # ---
 
@@ -176,7 +176,7 @@ mv dump.series.driver.plugin dump.series.driver.plugin.3
 # -------------------------------------------------
 # -------------------------------------------------
 
-# Example 4
+# Example 4 = Python driver runs a sequence of unrelated LAMMPS calculations
 
 # ---
 
@@ -221,7 +221,7 @@ mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name
 # -------------------------------------------------
 # -------------------------------------------------
 
-# Example 5
+# Example 5 = run AIMD with Python driver code and 2 LAMMPS instances as engines
 
 # ---
 
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index 38b7270651..1c725a0871 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -25,6 +25,8 @@ using namespace FixConst;
 
 enum { NATIVE, REAL, METAL };    // LAMMPS units which MDI supports
 
+#define MAXELEMENT 103           // used elsewhere in MDI package
+
 /* ---------------------------------------------------------------------- */
 
 FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
@@ -49,6 +51,7 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   addflag = 1;
   every = 1;
   connectflag = 1;
+  elements = nullptr;
 
   int iarg = 3;
   while (iarg < narg) {
@@ -75,6 +78,17 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
       else if (strcmp(arg[iarg+1],"no") == 0) connectflag = 0;
       else error->all(FLERR,"Illegal fix mdi/qm command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"elements") == 0) {
+      int ntypes = atom->ntypes;
+      if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
+      delete [] elements;
+      elements = new int[ntypes+1];
+      for (int i = 1; i <= ntypes; i++) {
+        elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp);
+        if (elements[i] < 1 || elements[i] > MAXELEMENT)
+          error->all(FLERR,"Illegal fix mdi/qm command");
+      }
+      iarg += ntypes+1;
     } else error->all(FLERR,"Illegal fix mdi/qm command");
   }
 
@@ -154,6 +168,8 @@ FixMDIQM::~FixMDIQM()
 
   // clean up
 
+  delete[] elements;
+
   memory->destroy(fqm);
 
   memory->destroy(ibuf1);
@@ -220,7 +236,7 @@ void FixMDIQM::init()
     }
   }
 
-  // send natoms, atom types, and simulation box to engine
+  // send natoms, atom types or elements, and simulation box to engine
   // this will trigger setup of a new system
   // subsequent calls in post_force() will be for same system until new init()
 
@@ -232,7 +248,8 @@ void FixMDIQM::init()
   ierr = MDI_Send(&n, 1, MDI_INT, mdicomm);
   if (ierr) error->all(FLERR, "MDI: >NATOMS data");
 
-  send_types();
+  if (elements) send_elements();
+  else send_types();
   send_box();
 }
 
@@ -420,7 +437,7 @@ void FixMDIQM::reallocate()
 }
 
 /* ----------------------------------------------------------------------
-   send numeric atom types to MDI engine
+   send LAMMPS atom types to MDI engine
 ------------------------------------------------------------------------- */
 
 void FixMDIQM::send_types()
@@ -448,6 +465,34 @@ void FixMDIQM::send_types()
   if (ierr) error->all(FLERR, "MDI: >TYPES data");
 }
 
+/* ----------------------------------------------------------------------
+   send elements to MDI engine = atomic numbers for each type
+------------------------------------------------------------------------- */
+
+void FixMDIQM::send_elements()
+{
+  int n = static_cast<int> (atom->natoms);
+  memset(ibuf1, 0, n * sizeof(int));
+
+  // use local atomID to index into ordered ibuf1
+
+  tagint *tag = atom->tag; 
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  
+  int index;
+  for (int i = 0; i < nlocal; i++) {
+    index = static_cast<int>(tag[i]) - 1;
+    ibuf1[index] = elements[type[i]];
+  }
+
+  MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world);
+
+  int ierr = MDI_Send_command(">ELEMENTS", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >ELEMENTS command");
+  ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >ELEMETNS data");
+}
 
 /* ----------------------------------------------------------------------
    send simulation box size and shape to MDI engine
diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h
index 1db6a0cce2..11180925b1 100644
--- a/src/MDI/fix_mdi_qm.h
+++ b/src/MDI/fix_mdi_qm.h
@@ -44,6 +44,7 @@ class FixMDIQM : public Fix {
   int plugin;
   int maxlocal;
   int sumflag;
+  int *elements;
 
   double qm_energy;
   int lmpunits;
@@ -70,6 +71,7 @@ class FixMDIQM : public Fix {
 
   void reallocate();
   void send_types();
+  void send_elements();
   void send_box();
   void unit_conversions();
 };
diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp
index 3683e3f3c5..79bfbe097e 100644
--- a/src/MDI/mdi_engine.cpp
+++ b/src/MDI/mdi_engine.cpp
@@ -54,6 +54,8 @@ enum { DEFAULT, MD, OPT };       // top-level MDI engine modes
 
 enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE };
 
+#define MAXELEMENT 103           // used elsewhere in MDI package
+
 /* ----------------------------------------------------------------------
    trigger LAMMPS to start acting as an MDI engine
    either in standalone mode or plugin mode
@@ -63,17 +65,47 @@ enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE };
    when EXIT command is received, mdi engine command exits
 ---------------------------------------------------------------------- */
 
-MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** /*arg*/) : Pointers(_lmp)
+MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
 {
-  if (narg) error->all(FLERR, "Illegal mdi engine command");
-
   // check requirements for LAMMPS to work with MDI as an engine
 
-  if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs");
+  if (atom->tag_enable == 0) error->all(FLERR, "MDI engine requires atom IDs");
 
   if (atom->natoms && atom->tag_consecutive() == 0)
     error->all(FLERR, "MDI engine requires consecutive atom IDs");
 
+  // optional args
+
+  elements = nullptr;
+
+  int iarg = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"elements") == 0) {
+      int ntypes = atom->ntypes;
+      delete [] elements;
+      elements = new int[ntypes+1];
+      if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal mdi engine command");
+      for (int i = 1; i <= ntypes; i++) {
+        elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp);
+        if (elements[i] < 0 || elements[i] > MAXELEMENT)
+          error->all(FLERR,"Illegal mdi engine command");
+      }
+      iarg += ntypes+1;
+    } else error->all(FLERR,"Illegal mdi engine command");
+  }
+
+  // error check an MDI element does not map to multiple atom types
+
+  if (elements) {
+    int ntypes = atom->ntypes;
+    for (int i = 1; i < ntypes; i++)
+      for (int j = i+1; j <= ntypes; j++) {
+        if (elements[i] == 0 || elements[j] == 0) continue;
+        if (elements[i] == elements[j]) 
+          error->all(FLERR,"MDI engine element cannot map to multiple types");
+      }
+  }
+
   // confirm LAMMPS is being run as an engine
 
   int role;
@@ -194,6 +226,8 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** /*arg*/) : Pointers(_lmp)
 
   // clean up
 
+  delete[] elements;
+
   delete[] mdicmd;
   delete[] node_engine;
   delete[] node_driver;
@@ -299,6 +333,11 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, ">COORDS") == 0) {
     receive_coords();
 
+  } else if (strcmp(command, ">ELEMENTS") == 0) {
+    if (!elements)
+      error->all(FLERR,"MDI engine command did not define element list");
+    receive_elements();
+
   } else if (strcmp(command, ">FORCES") == 0) {
     receive_double3(FORCE);
 
@@ -323,7 +362,7 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     else
       receive_double3(VELOCITY);
 
-    // -----------------------------------------------
+  // -----------------------------------------------
 
   } else if (strcmp(command, "<@") == 0) {
     ierr = MDI_Send(node_engine, MDI_NAME_LENGTH, MDI_CHAR, mdicomm);
@@ -372,9 +411,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "<VELOCITIES") == 0) {
     send_double3(VELOCITY);
 
-    // -----------------------------------------------
+  // -----------------------------------------------
 
-    // MDI action commands at @DEFAULT node
+  // MDI action commands at @DEFAULT node
 
   } else if (strcmp(command, "MD") == 0) {
     md();
@@ -382,9 +421,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "OPTG") == 0) {
     optg();
 
-    // -----------------------------------------------
+  // -----------------------------------------------
 
-    // MDI node commands
+  // MDI node commands
 
   } else if (strcmp(command, "@INIT_MD") == 0) {
     if (mode != DEFAULT) error->all(FLERR, "MDI: MDI engine is already performing a simulation");
@@ -419,14 +458,14 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     strncpy(node_driver, command, MDI_COMMAND_LENGTH);
     node_match = false;
 
-    // exit command
+  // exit command
 
   } else if (strcmp(command, "EXIT") == 0) {
     exit_command = true;
 
-    // -------------------------------------------------------
-    // custom LAMMPS commands
-    // -------------------------------------------------------
+  // -------------------------------------------------------
+  // custom LAMMPS commands
+  // -------------------------------------------------------
 
   } else if (strcmp(command, "NBYTES") == 0) {
     nbytes_command();
@@ -439,9 +478,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "<KE") == 0) {
     send_ke();
 
-    // -------------------------------------------------------
-    // unknown command
-    // -------------------------------------------------------
+  // -------------------------------------------------------
+  // unknown command
+  // -------------------------------------------------------
 
   } else {
     error->all(FLERR, "MDI: Unknown command {} received from driver", command);
@@ -479,6 +518,7 @@ void MDIEngine::mdi_commands()
   MDI_Register_command("@DEFAULT", ">CELL_DISPL");
   MDI_Register_command("@DEFAULT", ">CHARGES");
   MDI_Register_command("@DEFAULT", ">COORDS");
+  MDI_Register_command("@DEFAULT", ">ELEMENTS");
   MDI_Register_command("@DEFAULT", ">NATOMS");
   MDI_Register_command("@DEFAULT", ">NSTEPS");
   MDI_Register_command("@DEFAULT", ">TOLERANCE");
@@ -914,7 +954,7 @@ void MDIEngine::evaluate()
 
 /* ----------------------------------------------------------------------
    create a new system
-   >CELL, >NATOMS, >TYPES, >COORDS commands are required
+   >CELL, >NATOMS, >TYPES or >ELEMENTS, >COORDS commands are required
    >CELL_DISPL, >CHARGES, >VELOCITIES commands are optional
 ---------------------------------------------------------------------- */
 
@@ -924,8 +964,8 @@ void MDIEngine::create_system()
 
   if (flag_cell == 0 || flag_natoms == 0 || flag_types == 0 || flag_coords == 0)
     error->all(FLERR,
-               "MDI create_system requires >CELL, >NATOMS, >TYPES, >COORDS "
-               "MDI commands");
+               "MDI create_system requires >CELL, >NATOMS, "
+               ">TYPES or >ELEMENTS, >COORDS MDI commands");
 
   // remove all existing atoms via delete_atoms command
 
@@ -1160,6 +1200,38 @@ void MDIEngine::receive_coords()
   for (int i = 0; i < n; i++) sys_coords[i] *= mdi2lmp_length;
 }
 
+/* ----------------------------------------------------------------------
+   >ELEMENTS command
+   receive elements for each atom = atomic numbers
+   convert to LAMMPS atom types and store in sys_types
+---------------------------------------------------------------------- */
+
+void MDIEngine::receive_elements()
+{
+  actionflag = 0;
+  flag_types = 1;
+  int ierr = MDI_Recv(sys_types, sys_natoms, MDI_INT, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >ELEMENTS data");
+  MPI_Bcast(sys_types, sys_natoms, MPI_INT, 0, world);
+
+  // convert from element atomic numbers to LAMMPS atom types
+  // use maping provided by mdi engine command
+
+  int ntypes = atom->ntypes;
+  int itype;
+
+  for (int i = 0; i < sys_natoms; i++) {
+    for (itype = 1; itype <= ntypes; itype++) {
+      if (sys_types[i] == elements[itype]) {
+        sys_types[i] = itype;
+        break;
+      }
+    }
+    if (itype > ntypes) 
+      error->all(FLERR,"MDI element not found in element list");
+  }
+}
+
 /* ----------------------------------------------------------------------
    >NATOMS command
    natoms cannot exceed 32-bit int for use with MDI
diff --git a/src/MDI/mdi_engine.h b/src/MDI/mdi_engine.h
index ea840fba02..242755e3b7 100644
--- a/src/MDI/mdi_engine.h
+++ b/src/MDI/mdi_engine.h
@@ -70,6 +70,8 @@ class MDIEngine : protected Pointers {
 
   int actionflag;    // 1 if MD or OPTG just completed, else 0
 
+  int *elements;
+
   // buffers for MDI comm
 
   int maxatom;
@@ -106,6 +108,7 @@ class MDIEngine : protected Pointers {
   void receive_cell_displ();
   void receive_charges();
   void receive_coords();
+  void receive_elements();
   void receive_natoms();
   void receive_nsteps();
   void receive_tolerance();

From 1c709eb1ef9118eb3b3601fdd8013ccdce7bbeab Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 24 Jun 2022 15:31:09 -0600
Subject: [PATCH 440/585] udpate doc pages for ELEMENTS command

---
 doc/src/fix_mdi_qm.rst | 19 +++++++++++++++++--
 doc/src/mdi.rst        | 41 ++++++++++++++++++++++++++++++++---------
 2 files changed, 49 insertions(+), 11 deletions(-)

diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
index 8ecb6ed488..a00f6e2edc 100644
--- a/doc/src/fix_mdi_qm.rst
+++ b/doc/src/fix_mdi_qm.rst
@@ -13,7 +13,7 @@ Syntax
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * mdi/qm = style name of this fix command
 * zero or more keyword/value pairs may be appended
-* keyword = *virial* or *add* or *every* or *connect*
+* keyword = *virial* or *add* or *every* or *connect* or *elements*
 
   .. parsed-literal::
 
@@ -28,6 +28,8 @@ Syntax
        *connect* args = *yes* or *no*
          yes = perform a one-time connection to the MDI engine code
          no = do not perform the connection operation
+       *elements* args = N_1 N_2 ... N_ntypes
+         N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types
 
 Examples
 """"""""
@@ -36,7 +38,7 @@ Examples
 
    fix 1 all mdi/qm
    fix 1 all mdi/qm virial yes
-   fix 1 all mdi/qm add no every 100
+   fix 1 all mdi/qm add no every 100 elements 13 29
 
 Description
 """""""""""
@@ -118,6 +120,19 @@ series of system configurations.  In this use case *connect no*
 is used along with the :doc:`mdi connect and exit <mdi>` command
 to one-time initiate/terminate the connection outside the loop.
 
+The *elements* keyword allows specification of what element each
+LAMMPS atom type corresponds to.  This is specified by the atomic
+number of the element, e.g. 13 for Al.  An atomic number must be
+specified for each of the ntypes LAMMPS atom types.  Ntypes is
+typically specified via the create_box command or in the data file
+read by the read_data command.  If this keyword is not specified, then
+this fix will send the LAMMPS atom type for each atom to the MDI
+engine.  If both the LAMMPS driver and the MDI engine are initialized
+so that atom type values are consistent in both codes, then the
+*elements* keyword is not needed.  Otherwise the keyword can be used
+to insure the two codes are consistent in their definition of atomic
+species.
+
 ----------
 
 The following 3 example use cases are illustrated in the examples/mdi
diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst
index 0d647bbd4e..2591b3ea16 100644
--- a/doc/src/mdi.rst
+++ b/doc/src/mdi.rst
@@ -14,14 +14,18 @@ Syntax
 
   .. parsed-literal::
 
-     *engine* args = none
-     *plugin* args = name keyword value keyword value
+     *engine* args = zero or more keyword arg pairs
+       keywords = *elements*
+         *elements* args = N_1 N_2 ... N_ntypes
+           N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types
+     *plugin* args = name keyword value keyword value ...
        name = name of plugin library, e.g. lammps means a liblammps.so library will be loaded
+       keyword/value pairs in any order, some are required, some are optional
        keywords = *mdi* or *infile* or *extra* or *command*
-         *mdi* value = args passed to MDI for driver to operate with plugins
-         *infile* value = filename the engine will read at start-up
+         *mdi* value = args passed to MDI for driver to operate with plugins (required)
+         *infile* value = filename the engine will read at start-up (optional)
          *extra* value = aditional command-line args to pass to engine library when loaded
-         *command* value = a LAMMPS input script command to execute
+         *command* value = a LAMMPS input script command to execute (required)
      *connect* args = none
      *exit* args = none
 
@@ -31,6 +35,7 @@ Examples
 .. code-block:: LAMMPS
 
    mdi engine
+   mdi engine elements 13 29
    mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" &
               infile in.aimd.engine extra "-log log.aimd.engine.plugin" &
               command "run 5"
@@ -109,6 +114,8 @@ commands, which are described further below.
      - Send/request charge on each atom (N values)
    * - >COORDS or <COORDS
      - Send/request coordinates of each atom (3N values)
+   * - >ELEMENTS
+     - Send elements (atomic numbers) for each atom (N values)
    * - <ENERGY
      - Request total energy (potential + kinetic) of the system (1 value)
    * - >FORCES or <FORCES
@@ -134,7 +141,7 @@ commands, which are described further below.
    * - >TOLERANCE
      - Send 4 tolerance parameters for next MD minimization via OPTG command
    * - >TYPES or <TYPES
-     - Send/request the numeric type of each atom (N values)
+     - Send/request the LAMMPS atom type for each atom (N values)
    * - >VELOCITIES or <VELOCITIES
      - Send/request the velocity of each atom (3N values)
    * - @INIT_MD or @INIT_OPTG
@@ -154,9 +161,25 @@ commands, which are described further below.
    builds.  If the change in atom positions is large (since the
    previous >COORDS command), then LAMMPS will do a more expensive
    operation to migrate atoms to new processors as needed and
-   re-neighbor.  If the >NATOMS or >TYPES commands have been sent
-   (since the previous >COORDS command), then LAMMPS assumes the
-   system is new and re-initializes an entirely new simulation.
+   re-neighbor.  If the >NATOMS or >TYPES or >ELEMENTS commands have
+   been sent (since the previous >COORDS command), then LAMMPS assumes
+   the system is new and re-initializes an entirely new simulation.
+
+.. note::
+
+   The >TYPES or >ELEMENTS commands are how the MDI driver tells the
+   LAMMPS engine which LAMMPS atom type to assign to each atom.  If
+   both the MDI driver and the LAMMPS engine are initialized so that
+   atom type values are consistent in both codes, then the >TYPES
+   command can be used.  If not, the optional *elements* keyword can
+   be used to specify what element each LAMMPS atom type corresponds
+   to.  This is specified by the atomic number of the element, e.g. 13
+   for Al.  An atomic number must be specified for each of the ntypes
+   LAMMPS atom types.  Ntypes is typically specified via the
+   create_box command or in the data file read by the read_data
+   command.  In this has been done, the MDI driver can send an
+   >ELEMENTS command to the LAMMPS driver with the atomic number of
+   each atom.
 
 The MD and OPTG commands perform an entire MD simulation or energy
 minimization (to convergence) with no communication from the driver

From 2f1d3205108f9800d4dcefd45004290ca903669b Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 24 Jun 2022 17:02:12 -0600
Subject: [PATCH 441/585] Cleaned up baseline code, prior to parallelization

---
 examples/snap/compute_snap_dgrad.py | 147 ++++----
 src/ML-SNAP/compute_snap.cpp        | 525 ++++++++++++++--------------
 2 files changed, 347 insertions(+), 325 deletions(-)

diff --git a/examples/snap/compute_snap_dgrad.py b/examples/snap/compute_snap_dgrad.py
index 259e44a504..180734cb0c 100644
--- a/examples/snap/compute_snap_dgrad.py
+++ b/examples/snap/compute_snap_dgrad.py
@@ -1,8 +1,8 @@
 """
 compute_snap_dgrad.py
 Purpose: Demonstrate extraction of descriptor gradient (dB/dR) array from compute snap.
-         Show that dBi/dRj components summed over neighbors i yields same output as regular compute snap with dgradflag=0.
-         This shows that the dBi/dRj components extracted with dgradflag=1 are correct.
+         Show that dBi/dRj components summed over neighbors i yields same output as regular compute snap with dgradflag = 0.
+         This shows that the dBi/dRj components extracted with dgradflag = 1 are correct.
 Serial syntax:
     python compute_snap_dgrad.py
 Parallel syntax:
@@ -22,9 +22,12 @@ me = lmp.extract_setting("world_rank")
 nprocs = lmp.extract_setting("world_size")
 
 cmds = ["-screen", "none", "-log", "none"]
-lmp = lammps(cmdargs=cmds)
+lmp = lammps(cmdargs = cmds)
 
 def run_lammps(dgradflag):
+
+    # simulation settings
+    
     lmp.command("clear")
     lmp.command("units metal")
     lmp.command("boundary	p p p")
@@ -35,99 +38,121 @@ def run_lammps(dgradflag):
     lmp.command(f"create_atoms	{ntypes} box")
     lmp.command("mass 		* 180.88")
     lmp.command("displace_atoms 	all random 0.01 0.01 0.01 123456")
-    # Pair style
-    snap_options=f'{rcutfac} {rfac0} {twojmax} {radelem1} {radelem2} {wj1} {wj2} rmin0 {rmin0} quadraticflag {quadratic} bzeroflag {bzero} switchflag {switch} bikflag {bikflag} dgradflag {dgradflag}'
+
+    # potential settings
+    
+    snap_options = f'{rcutfac} {rfac0} {twojmax} {radelem1} {radelem2} {wj1} {wj2} rmin0 {rmin0} quadraticflag {quadratic} bzeroflag {bzero} switchflag {switch} bikflag {bikflag} dgradflag {dgradflag}'
     lmp.command(f"pair_style 	zero {rcutfac}")
     lmp.command(f"pair_coeff 	* *")
     lmp.command(f"pair_style 	zbl {zblcutinner} {zblcutouter}")
     lmp.command(f"pair_coeff 	* * {zblz} {zblz}")
-    # set up compute snap generating global array
+
+    # define compute snap
+
     lmp.command(f"compute 	snap all snap {snap_options}")
-    # Run
+
+    # run
+
     lmp.command(f"thermo 		100")
     lmp.command(f"run {nsteps}")
 
-# Declare simulation/structure variables
-nsteps=0
-nrep=2
-latparam=2.0
-ntypes=2
-nx=nrep
-ny=nrep
-nz=nrep
+# declare simulation/structure variables
 
-# Declare compute snap variables
-twojmax=8
-m = (twojmax/2)+1
-rcutfac=1.0
-rfac0=0.99363
-rmin0=0
-radelem1=2.3
-radelem2=2.0
-wj1=1.0
-wj2=0.96
-quadratic=0
-bzero=0
-switch=0
-bikflag=1
-dgradflag=1
+nsteps = 0
+nrep = 2
+latparam = 2.0
+ntypes = 2
+nx = nrep
+ny = nrep
+nz = nrep
 
-# Declare reference potential variables
-zblcutinner=4.0
-zblcutouter=4.8
-zblz=73
+# declare compute snap variables
+
+twojmax = 8
+rcutfac = 1.0
+rfac0 = 0.99363
+rmin0 = 0
+radelem1 = 2.3
+radelem2 = 2.0
+wj1 = 1.0
+wj2 = 0.96
+quadratic = 0
+bzero = 0
+switch = 0
+bikflag = 1
+
+# define reference potential
+
+zblcutinner = 4.0
+zblcutouter = 4.8
+zblz = 73
+
+# number of descriptors
 
-# Number of descriptors
 if (twojmax % 2 == 0):
+    m  =  twojmax / 2 + 1
     nd = int(m*(m+1)*(2*m+1)/6)
 else:
+    m  =  (twojmax + 1) / 2
     nd = int(m*(m+1)*(m+2)/3)
+
 if me == 0:
     print(f"Number of descriptors based on twojmax : {nd}")
 
-# Run lammps with dgradflag on
+# run lammps with dgradflag on
+
 if me == 0:
     print("Running with dgradflag on")
-run_lammps(1)
 
-# Get global snap array
-lmp_snap = lmp.numpy.extract_compute("snap",0, 2)
+dgradflag = 1
+run_lammps(dgradflag)
+
+# get global snap array
+
+lmp_snap = lmp.numpy.extract_compute("snap", LMP_STYLE_GLOBAL, LMP_TYPE_ARRAY)
+
+# extract dBj/dRi (includes dBi/dRi)
 
-# Extract dBj/dRi (includes dBi/dRi)
 natoms = lmp.get_natoms()
 fref1 = lmp_snap[0:natoms,0:3].flatten()
-eref1 = lmp_snap[-1,0] #lmp_snap[-6,0]
-dbdr_length = np.shape(lmp_snap)[0]-(natoms) - 1 # Length of neighborlist pruned dbdr array
+eref1 = lmp_snap[-1,0]
+dbdr_length = np.shape(lmp_snap)[0]-(natoms) - 1
 dBdR = lmp_snap[natoms:(natoms+dbdr_length),3:(nd+3)]
 force_indices = lmp_snap[natoms:(natoms+dbdr_length),0:3].astype(np.int32)
 
-# Sum over neighbors j for each atom i, like dgradflag=0 does.
+# sum over atoms i that j is a neighbor of, like dgradflag = 0 does.
+
 array1 = np.zeros((3*natoms,nd))
-a = 0
 for k in range(0,nd):
     for l in range(0,dbdr_length):
-        j = force_indices[l,0]
-        i = force_indices[l,1]
-        array1[3*(i)+a,k] += dBdR[l,k]
-        a = a+1
-        if (a>2):
-            a=0
+        i = force_indices[l,0]
+        j = force_indices[l,1]
+        a = force_indices[l,2]
+        array1[3 * j + a, k] += dBdR[l,k]
 
-# Run lammps with dgradflag off
-print("Running with dgradflag off")
-run_lammps(0)
+# run lammps with dgradflag off
 
-# Get global snap array
-lmp_snap = lmp.numpy.extract_compute("snap",0, 2)
+if me == 0:
+    print("Running with dgradflag off")
+
+dgradflag = 0    
+run_lammps(dgradflag)
+
+# get global snap array
+
+lmp_snap = lmp.numpy.extract_compute("snap", LMP_STYLE_GLOBAL, LMP_TYPE_ARRAY)
 natoms = lmp.get_natoms()
 fref2 = lmp_snap[natoms:(natoms+3*natoms),-1]
 eref2 = lmp_snap[0,-1]
 array2 = lmp_snap[natoms:natoms+(3*natoms), nd:-1]
 
-# Sum the arrays obtained from dgradflag on and off.
-summ = array1 + array2
-#np.savetxt("sum.dat", summ)
+# take difference of arrays obtained from dgradflag on and off.
 
-print(f"Maximum difference in descriptor sums: {np.max(summ)}")
-print(f"Maximum difference in reference forces: {np.max(fref1-fref2)}")
-print(f"Difference in reference energy: {np.max(eref1-eref2)}")
+diffm = array1 - array2
+difff = fref1 - fref2
+diffe = eref1 - eref2
+
+if me == 0:
+    print(f"Max/min difference in dSum(Bi)/dRj: {np.max(diffm)} {np.min(diffm)}")
+    print(f"Max/min difference in reference forces: {np.max(difff)} {np.min(difff)}")
+    print(f"Difference in reference energy: {diffe}")
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 8a4ff2249e..52fa685ac2 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -188,6 +188,9 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   if (dgradflag && !bikflag)
     error->all(FLERR,"Illegal compute snap command: dgradflag=1 requires bikflag=1");
 
+  if (dgradflag && quadraticflag)
+    error->all(FLERR,"Illegal compute snap command: dgradflag=1 not implemented for quadratic SNAP");
+  
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag,
@@ -436,231 +439,152 @@ void ComputeSnap::compute_array()
         snaptr->compute_duidrj(jj);
         snaptr->compute_dbidrj();
 
-        // Accumulate dBi/dRi, -dBi/dRj
+        // accumulate dBi/dRi, -dBi/dRj
 
-        double *snadi = snap_peratom[i]+typeoffset_local;
-        double *snadj = snap_peratom[j]+typeoffset_local;
+	if (!dgradflag) {
 
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	  double *snadi = snap_peratom[i]+typeoffset_local;
+	  double *snadj = snap_peratom[j]+typeoffset_local;
 
-          snadi[icoeff] += snaptr->dblist[icoeff][0];
-          snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
-          snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
+	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
-          snadj[icoeff] -= snaptr->dblist[icoeff][0];
-          snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
-          snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
+	    snadi[icoeff] += snaptr->dblist[icoeff][0];
+	    snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
+	    snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
 
+	    snadj[icoeff] -= snaptr->dblist[icoeff][0];
+	    snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
+	    snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
+	  }
 
-          if (dgradflag){
-            dgrad[dgrad_row_indx+0][icoeff] = snaptr->dblist[icoeff][0];
-            dgrad[dgrad_row_indx+1][icoeff] = snaptr->dblist[icoeff][1];
-            dgrad[dgrad_row_indx+2][icoeff] = snaptr->dblist[icoeff][2];
-            if (icoeff==(ncoeff-1)){
-              dgrad[dgrad_row_indx+0][ncoeff] = atom->tag[i]-1;
-              dgrad[dgrad_row_indx+0][ncoeff+1] = atom->tag[j]-1;
-              dgrad[dgrad_row_indx+0][ncoeff+2] = 0;
-              dgrad[dgrad_row_indx+1][ncoeff] = atom->tag[i]-1;
-              dgrad[dgrad_row_indx+1][ncoeff+1] = atom->tag[j]-1;
-              dgrad[dgrad_row_indx+1][ncoeff+2] = 1;
-              dgrad[dgrad_row_indx+2][ncoeff] = atom->tag[i]-1;
-              dgrad[dgrad_row_indx+2][ncoeff+1] = atom->tag[j]-1;
-              dgrad[dgrad_row_indx+2][ncoeff+2] = 2;
-            }
-            // Accumulate dBi/dRi = sum (-dBi/dRj) for neighbors j of if i
-            dbiri[3*(atom->tag[i]-1)+0][icoeff] -= snaptr->dblist[icoeff][0];
-            dbiri[3*(atom->tag[i]-1)+1][icoeff] -= snaptr->dblist[icoeff][1];
-            dbiri[3*(atom->tag[i]-1)+2][icoeff] -= snaptr->dblist[icoeff][2];
-            // Get last columns which are i, j, and Cartesian index
-            if (icoeff==(ncoeff-1)){
-              dbiri[3*(atom->tag[i]-1)+0][ncoeff] = atom->tag[i]-1;
-              dbiri[3*(atom->tag[i]-1)+0][ncoeff+1] = atom->tag[i]-1;
-              dbiri[3*(atom->tag[i]-1)+0][ncoeff+2] = 0;
+	  if (quadraticflag) {
+	    const int quadraticoffset = ncoeff;
+	    snadi += quadraticoffset;
+	    snadj += quadraticoffset;
+	    int ncount = 0;
+	    for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	      double bi = snaptr->blist[icoeff];
+	      double bix = snaptr->dblist[icoeff][0];
+	      double biy = snaptr->dblist[icoeff][1];
+	      double biz = snaptr->dblist[icoeff][2];
+	      
+	      // diagonal elements of quadratic matrix
+	      
+	      double dbxtmp = bi*bix;
+	      double dbytmp = bi*biy;
+	      double dbztmp = bi*biz;
+	      
+	      snadi[ncount] +=         dbxtmp;
+	      snadi[ncount+yoffset] += dbytmp;
+	      snadi[ncount+zoffset] += dbztmp;
+	      snadj[ncount] -=         dbxtmp;
+	      snadj[ncount+yoffset] -= dbytmp;
+	      snadj[ncount+zoffset] -= dbztmp;
 
-              dbiri[3*(atom->tag[i]-1)+1][ncoeff] = atom->tag[i]-1;
-              dbiri[3*(atom->tag[i]-1)+1][ncoeff+1] = atom->tag[i]-1;
-              dbiri[3*(atom->tag[i]-1)+1][ncoeff+2] = 1;
+	      ncount++;
 
-              dbiri[3*(atom->tag[i]-1)+2][ncoeff] = atom->tag[i]-1;
-              dbiri[3*(atom->tag[i]-1)+2][ncoeff+1] = atom->tag[i]-1;
-              dbiri[3*(atom->tag[i]-1)+2][ncoeff+2] = 2;
-            }
-          }
+	      // upper-triangular elements of quadratic matrix
+	      
+	      for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+		double dbxtmp = bi*snaptr->dblist[jcoeff][0]
+		  + bix*snaptr->blist[jcoeff];
+		double dbytmp = bi*snaptr->dblist[jcoeff][1]
+		  + biy*snaptr->blist[jcoeff];
+		double dbztmp = bi*snaptr->dblist[jcoeff][2]
+		  + biz*snaptr->blist[jcoeff];
+	      
+		snadi[ncount] +=         dbxtmp;
+		snadi[ncount+yoffset] += dbytmp;
+		snadi[ncount+zoffset] += dbztmp;
+		snadj[ncount] -=         dbxtmp;
+		snadj[ncount+yoffset] -= dbytmp;
+		snadj[ncount+zoffset] -= dbztmp;
+		
+		ncount++;
+	      }
+	      
+	    }
 
+	  }
+	  
+	} else {
 
-        }
+	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
-        if (quadraticflag) {
-          const int quadraticoffset = ncoeff;
-          snadi += quadraticoffset;
-          snadj += quadraticoffset;
-          int ncount = 0;
-          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            double bi = snaptr->blist[icoeff];
-            double bix = snaptr->dblist[icoeff][0];
-            double biy = snaptr->dblist[icoeff][1];
-            double biz = snaptr->dblist[icoeff][2];
+	    // sign convention same as compute snad
+	    
+	    dgrad[dgrad_row_indx+0][icoeff] = -snaptr->dblist[icoeff][0];
+	    dgrad[dgrad_row_indx+1][icoeff] = -snaptr->dblist[icoeff][1];
+	    dgrad[dgrad_row_indx+2][icoeff] = -snaptr->dblist[icoeff][2];
 
-            // diagonal elements of quadratic matrix
+	    // accumulate dBi/dRi = sum (-dBi/dRj) for neighbors j of if i
 
-            double dbxtmp = bi*bix;
-            double dbytmp = bi*biy;
-            double dbztmp = bi*biz;
+	    dbiri[3*(atom->tag[i]-1)+0][icoeff] += snaptr->dblist[icoeff][0];
+	    dbiri[3*(atom->tag[i]-1)+1][icoeff] += snaptr->dblist[icoeff][1];
+	    dbiri[3*(atom->tag[i]-1)+2][icoeff] += snaptr->dblist[icoeff][2];
+	    
+	  }
 
-            snadi[ncount] +=         dbxtmp;
-            snadi[ncount+yoffset] += dbytmp;
-            snadi[ncount+zoffset] += dbztmp;
-            snadj[ncount] -=         dbxtmp;
-            snadj[ncount+yoffset] -= dbytmp;
-            snadj[ncount+zoffset] -= dbztmp;
+	  dgrad[dgrad_row_indx+0][ncoeff] = atom->tag[i]-1;
+	  dgrad[dgrad_row_indx+0][ncoeff+1] = atom->tag[j]-1;
+	  dgrad[dgrad_row_indx+0][ncoeff+2] = 0;
+	  dgrad[dgrad_row_indx+1][ncoeff] = atom->tag[i]-1;
+	  dgrad[dgrad_row_indx+1][ncoeff+1] = atom->tag[j]-1;
+	  dgrad[dgrad_row_indx+1][ncoeff+2] = 1;
+	  dgrad[dgrad_row_indx+2][ncoeff] = atom->tag[i]-1;
+	  dgrad[dgrad_row_indx+2][ncoeff+1] = atom->tag[j]-1;
+	  dgrad[dgrad_row_indx+2][ncoeff+2] = 2;
 
-            ncount++;
+	  dbiri[3*(atom->tag[i]-1)+0][ncoeff] = atom->tag[i]-1;
+	  dbiri[3*(atom->tag[i]-1)+0][ncoeff+1] = atom->tag[i]-1;
+	  dbiri[3*(atom->tag[i]-1)+0][ncoeff+2] = 0;
+		
+	  dbiri[3*(atom->tag[i]-1)+1][ncoeff] = atom->tag[i]-1;
+	  dbiri[3*(atom->tag[i]-1)+1][ncoeff+1] = atom->tag[i]-1;
+	  dbiri[3*(atom->tag[i]-1)+1][ncoeff+2] = 1;
+		
+	  dbiri[3*(atom->tag[i]-1)+2][ncoeff] = atom->tag[i]-1;
+	  dbiri[3*(atom->tag[i]-1)+2][ncoeff+1] = atom->tag[i]-1;
+	  dbiri[3*(atom->tag[i]-1)+2][ncoeff+2] = 2;
 
-            // upper-triangular elements of quadratic matrix
-
-            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              double dbxtmp = bi*snaptr->dblist[jcoeff][0]
-                + bix*snaptr->blist[jcoeff];
-              double dbytmp = bi*snaptr->dblist[jcoeff][1]
-                + biy*snaptr->blist[jcoeff];
-              double dbztmp = bi*snaptr->dblist[jcoeff][2]
-                + biz*snaptr->blist[jcoeff];
-
-              snadi[ncount] +=         dbxtmp;
-              snadi[ncount+yoffset] += dbytmp;
-              snadi[ncount+zoffset] += dbztmp;
-              snadj[ncount] -=         dbxtmp;
-              snadj[ncount+yoffset] -= dbytmp;
-              snadj[ncount+zoffset] -= dbztmp;
-
-              ncount++;
-            }
-          }
-
-        }
+	}
       }
 
-      // linear contributions
+      // accumulate Bi
+      
+      if (!dgradflag) {
 
-      int k;
-      if (dgradflag){
-        k = 0;
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++){
-          snap[irow][k+3] += snaptr->blist[icoeff];
-          k = k+1;
-        }
-      }
-      else{
-        k = typeoffset_global;
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++){
+	// linear contributions
+
+        int k = typeoffset_global;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++)
           snap[irow][k++] += snaptr->blist[icoeff];
-        }
-      }
 
-      // quadratic contributions
+	// quadratic contributions
 
-      if (quadraticflag) {
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          double bveci = snaptr->blist[icoeff];
-          snap[irow][k++] += 0.5*bveci*bveci;
-          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-            double bvecj = snaptr->blist[jcoeff];
-            snap[irow][k++] += bveci*bvecj;
-          }
-        }
+	if (quadraticflag) {
+	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	    double bveci = snaptr->blist[icoeff];
+	    snap[irow][k++] += 0.5*bveci*bveci;
+	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+	      double bvecj = snaptr->blist[jcoeff];
+	      snap[irow][k++] += bveci*bvecj;
+	    }
+	  }
+	}
+
+      } else {
+        int k = 3;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+          snap[irow][k++] += snaptr->blist[icoeff];
+	numneigh_sum += ninside;
       }
     }
-
-    numneigh_sum += ninside;
-  } // for (int ii = 0; ii < inum; ii++)
-
-  // Accumulate contributions to global array
-
-  if (dgradflag){
-
-    int dbiri_indx;
-    int irow;
-    for (int itype=0; itype<1; itype++){
-      const int typeoffset_local = ndims_peratom*nperdim*itype;
-      const int typeoffset_global = nperdim*itype;
-      for (int icoeff = 0; icoeff < nperdim; icoeff++) {
-        dbiri_indx=0;
-        for (int i = 0; i < atom->nlocal; i++) {
-
-            for (int jj=0; jj<nneighs[i]; jj++){
-
-              int dgrad_row_indx = 3*neighsum[atom->tag[i]-1] + 3*jj;
-              int snap_row_indx = 3*neighsum[atom->tag[i]-1] + 3*(atom->tag[i]-1) + 3*jj;
-              irow = snap_row_indx + bik_rows;
-
-              // x-coordinate
-              snap[irow][icoeff+3] += dgrad[dgrad_row_indx+0][icoeff];
-              if (icoeff==(ncoeff-1)){
-                snap[irow][0] += dgrad[dgrad_row_indx+0][ncoeff];
-                snap[irow][0+1] += dgrad[dgrad_row_indx+0][ncoeff+1];
-                snap[irow][0+2] += dgrad[dgrad_row_indx+0][ncoeff+2];
-              }
-              irow++;
-
-              // y-coordinate
-              snap[irow][icoeff+3] += dgrad[dgrad_row_indx+1][icoeff];
-              if (icoeff==(ncoeff-1)){
-                snap[irow][0] += dgrad[dgrad_row_indx+1][ncoeff];
-                snap[irow][0+1] += dgrad[dgrad_row_indx+1][ncoeff+1];
-                snap[irow][0+2] += dgrad[dgrad_row_indx+1][ncoeff+2];
-              }
-              irow++;
-
-              // z-coordinate
-              snap[irow][icoeff+3]   += dgrad[dgrad_row_indx+2][icoeff];
-              if (icoeff==(ncoeff-1)){
-                snap[irow][0] += dgrad[dgrad_row_indx+2][ncoeff];
-                snap[irow][0+1] += dgrad[dgrad_row_indx+2][ncoeff+1];
-                snap[irow][0+2] += dgrad[dgrad_row_indx+2][ncoeff+2];
-              }
-              dbiri_indx = dbiri_indx+3;
-            }
-
-            // Put dBi/dRi at end of each dBj/dRi chunk.
-
-            irow = dbiri_indx + bik_rows;
-
-            // x-coordinate
-            snap[irow][icoeff+3] += dbiri[3*i+0][icoeff];
-            if (icoeff==(ncoeff-1)){
-              snap[irow][0] += dbiri[3*i+0][ncoeff];
-              snap[irow][0+1] += dbiri[3*i+0][ncoeff+1];
-              snap[irow][0+2] += dbiri[3*i+0][ncoeff+2];
-            }
-            irow++;
-
-            // y-coordinate
-            snap[irow][icoeff+3] += dbiri[3*i+1][icoeff];
-            if (icoeff==(ncoeff-1)){
-              snap[irow][0] += dbiri[3*i+1][ncoeff];
-              snap[irow][0+1] += dbiri[3*i+1][ncoeff+1];
-              snap[irow][0+2] += dbiri[3*i+1][ncoeff+2];
-            }
-            irow++;
-
-            // z-coordinate
-            snap[irow][icoeff+3]   += dbiri[3*i+2][icoeff];
-            if (icoeff==(ncoeff-1)){
-              snap[irow][0] += dbiri[3*i+2][ncoeff];
-              snap[irow][0+1] += dbiri[3*i+2][ncoeff+1];
-              snap[irow][0+2] += dbiri[3*i+2][ncoeff+2];
-            }
-
-            dbiri_indx = dbiri_indx+3;
-        }
-      }
-    }
-
   }
 
-  else{
+  // accumulate bispectrum force contributions to global array
 
-    // accumulate bispectrum force contributions to global array
+  if (!dgradflag) {
 
     for (int itype = 0; itype < atom->ntypes; itype++) {
       const int typeoffset_local = ndims_peratom*nperdim*itype;
@@ -676,21 +600,81 @@ void ComputeSnap::compute_array()
         }
       }
     }
+
+  } else {
+
+    int irow = bik_rows;
+    for (int itype = 0; itype < 1; itype++) {
+      const int typeoffset_local = ndims_peratom * nperdim * itype;
+      const int typeoffset_global = nperdim * itype;
+      for (int i = 0; i < atom->nlocal; i++) {
+
+	for (int jj = 0; jj<nneighs[i]; jj++){
+
+	  int dgrad_row_indx = 3 * neighsum[atom->tag[i]-1] + 3 * jj;
+	  int snap_row_indx = 3 * neighsum[atom->tag[i]-1] + 3 * (atom->tag[i]-1) + 3 * jj;
+	  //	  irow = snap_row_indx + bik_rows;
+
+	  // x-coordinate
+	  for (int icoeff = 0; icoeff < nperdim; icoeff++)
+	    snap[irow][icoeff+3] += dgrad[dgrad_row_indx+0][icoeff];
+	  snap[irow][0] += dgrad[dgrad_row_indx+0][ncoeff];
+	  snap[irow][0+1] += dgrad[dgrad_row_indx+0][ncoeff+1];
+	  snap[irow][0+2] += dgrad[dgrad_row_indx+0][ncoeff+2];
+	  irow++;
+
+	  // y-coordinate
+	  for (int icoeff = 0; icoeff < nperdim; icoeff++)
+	    snap[irow][icoeff+3] += dgrad[dgrad_row_indx+1][icoeff];
+	  snap[irow][0] += dgrad[dgrad_row_indx+1][ncoeff];
+	  snap[irow][0+1] += dgrad[dgrad_row_indx+1][ncoeff+1];
+	  snap[irow][0+2] += dgrad[dgrad_row_indx+1][ncoeff+2];
+	  irow++;
+	  
+	  // z-coordinate
+	  for (int icoeff = 0; icoeff < nperdim; icoeff++)
+	    snap[irow][icoeff+3] += dgrad[dgrad_row_indx+2][icoeff];
+	  snap[irow][0] += dgrad[dgrad_row_indx+2][ncoeff];
+	  snap[irow][0+1] += dgrad[dgrad_row_indx+2][ncoeff+1];
+	  snap[irow][0+2] += dgrad[dgrad_row_indx+2][ncoeff+2];
+	  irow++;
+
+	}
+
+	// Put dBi/dRi at end of each dBj/dRi chunk.
+	
+	// x-coordinate
+	for (int icoeff = 0; icoeff < nperdim; icoeff++)
+	  snap[irow][icoeff+3] += dbiri[3*i+0][icoeff];
+	snap[irow][0] += dbiri[3*i+0][ncoeff];
+	snap[irow][0+1] += dbiri[3*i+0][ncoeff+1];
+	snap[irow][0+2] += dbiri[3*i+0][ncoeff+2];
+	irow++;
+
+	// y-coordinate
+	for (int icoeff = 0; icoeff < nperdim; icoeff++)
+	  snap[irow][icoeff+3] += dbiri[3*i+1][icoeff];
+	snap[irow][0] += dbiri[3*i+1][ncoeff];
+	snap[irow][0+1] += dbiri[3*i+1][ncoeff+1];
+	snap[irow][0+2] += dbiri[3*i+1][ncoeff+2];
+	irow++;
+
+	// z-coordinate
+	for (int icoeff = 0; icoeff < nperdim; icoeff++)
+	  snap[irow][icoeff+3]   += dbiri[3*i+2][icoeff];
+	snap[irow][0] += dbiri[3*i+2][ncoeff];
+	snap[irow][0+1] += dbiri[3*i+2][ncoeff+1];
+	snap[irow][0+2] += dbiri[3*i+2][ncoeff+2];
+	irow++;
+	
+      }
+    }
+
   }
 
  // accumulate forces to global array
 
- if (dgradflag){
-   // for dgradflag=1, put forces at first 3 columns of bik rows
-   for (int i=0; i<atom->nlocal; i++){
-     int iglobal = atom->tag[i];
-     snap[iglobal-1][0+0] = atom->f[i][0];
-     snap[iglobal-1][0+1] = atom->f[i][1];
-     snap[iglobal-1][0+2] = atom->f[i][2];
-
-   }
- }
- else{
+  if (!dgradflag) {
     for (int i = 0; i < atom->nlocal; i++) {
       int iglobal = atom->tag[i];
       int irow = 3*(iglobal-1)+bik_rows;
@@ -698,42 +682,50 @@ void ComputeSnap::compute_array()
       snap[irow++][lastcol] = atom->f[i][1];
       snap[irow][lastcol] = atom->f[i][2];
     }
+    
+  } else {
+   
+    // for dgradflag=1, put forces at first 3 columns of bik rows
+   
+    for (int i=0; i<atom->nlocal; i++){
+      int iglobal = atom->tag[i];
+      snap[iglobal-1][0+0] = atom->f[i][0];
+      snap[iglobal-1][0+1] = atom->f[i][1];
+      snap[iglobal-1][0+2] = atom->f[i][2];
+    }
   }
 
   // accumulate bispectrum virial contributions to global array
 
-  if (dgradflag){
-    // no virial terms for dgrad yet
-  }
-  else{
-    dbdotr_compute();
-  }
+  dbdotr_compute();
 
   // sum up over all processes
+  
   MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
+
   // assign energy to last column
-  if (dgradflag){
+
+  if (!dgradflag) {
+    for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
+    int irow = 0;
+    double reference_energy = c_pe->compute_scalar();
+    snapall[irow][lastcol] = reference_energy;
+
+  } else {
+
     // Assign reference energy right after the dgrad rows, first column.
     // Add 3N for the dBi/dRi rows.
     int irow = bik_rows + dgrad_rows + 3*natoms;
     double reference_energy = c_pe->compute_scalar();
     snapall[irow][0] = reference_energy;
   }
-  else{
-    for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
-    int irow = 0;
-    double reference_energy = c_pe->compute_scalar();
-    snapall[irow][lastcol] = reference_energy;
-  }
 
   // assign virial stress to last column
   // switch to Voigt notation
 
   c_virial->compute_vector();
-  if (dgradflag){
+  if (!dgradflag) {
     // no virial terms for dgrad yet
-  }
-  else{
     c_virial->compute_vector();
     int irow = 3*natoms+bik_rows;
     snapall[irow++][lastcol] = c_virial->vector[0];
@@ -743,7 +735,7 @@ void ComputeSnap::compute_array()
     snapall[irow++][lastcol] = c_virial->vector[4];
     snapall[irow][lastcol] = c_virial->vector[3];
   }
-
+  
 }
 
 /* ----------------------------------------------------------------------
@@ -753,6 +745,11 @@ void ComputeSnap::compute_array()
 
 void ComputeSnap::dbdotr_compute()
 {
+
+  // no virial terms for dgrad yet
+
+  if (dgradflag) return;
+  
   double **x = atom->x;
 
   int irow0 = bik_rows+ndims_force*natoms;
@@ -792,7 +789,9 @@ void ComputeSnap::get_dgrad_length()
 
   memory->destroy(snap);
   memory->destroy(snapall);
+
   // invoke full neighbor list
+
   neighbor->build_one(list);
   dgrad_rows = 0;
   const int inum = list->inum;
@@ -807,19 +806,17 @@ void ComputeSnap::get_dgrad_length()
   memory->create(nneighs, natoms, "snap:nneighs");
   memory->create(icounter, natoms, "snap:icounter");
   memory->create(dbiri, 3*natoms,ncoeff+3, "snap:dbiri");
-  if (atom->nlocal != natoms){
+  if (atom->nlocal != natoms)
     error->all(FLERR,"Compute snap dgradflag=1 does not support parallelism yet.");
-  }
-  for (int ii=0; ii<3*natoms; ii++){
-    for (int icoeff=0; icoeff<ncoeff; icoeff++){
-      dbiri[ii][icoeff]=0.0;
-    }
-  }
+
+  for (int ii = 0; ii < 3 * natoms; ii++)
+    for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+      dbiri[ii][icoeff] = 0.0;
+
   for (int ii = 0; ii < inum; ii++) {
     const int i = ilist[ii];
     if (mask[i] & groupbit) {
-      icounter[i]=0;
-      neighsum[i] = 0;
+      icounter[i] = 0;
       nneighs[i] = 0;
       const double xtmp = x[i][0];
       const double ytmp = x[i][1];
@@ -827,7 +824,6 @@ void ComputeSnap::get_dgrad_length()
       const int itype = type[i];
       const int* const jlist = firstneigh[i];
       const int jnum = numneigh[i];
-      int jnum_cutoff = 0;
       for (int jj = 0; jj < jnum; jj++) {
         int j = jlist[jj];
         j &= NEIGHMASK;
@@ -835,13 +831,12 @@ void ComputeSnap::get_dgrad_length()
         const double delx = x[j][0] - xtmp;
         const double dely = x[j][1] - ytmp;
         const double delz = x[j][2] - ztmp;
-        const double rsq = delx*delx + dely*dely + delz*delz;
+        const double rsq = delx * delx + dely * dely + delz * delz;
         int jtype = type[j];
 
-        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-          dgrad_rows += 1; //jnum + 1;
-          jnum_cutoff += 1;
-          nneighs[i]+=1;
+        if (rsq < cutsq[itype][jtype] && rsq>1e-20) {
+          dgrad_rows++;
+          nneighs[i]++;
         }
       }
     }
@@ -849,31 +844,33 @@ void ComputeSnap::get_dgrad_length()
 
   dgrad_rows *= ndims_force;
 
-  // Loop over all atoms again to calculate neighsum.
-  for (int ii = 0; ii < inum; ii++) {
-    const int i = ilist[ii];
-    if (mask[i] & groupbit) {
-      if (i==0){
-        neighsum[i]=0;
-      }
-      else{
-        for (int jj=0; jj < ii; jj++){
-          const int j = ilist[jj];
-          if (mask[j] & groupbit) {
-            neighsum[i] += nneighs[j];
-          }
-        }
-      }
-    }
-  }
+  // loop over all atoms again to calculate neighsum
 
-  memory->create(dgrad, dgrad_rows, ncoeff+3, "snap:dgrad");
-  for (int i=0; i<dgrad_rows; i++){
-    for (int j=0; j<ncoeff+3; j++){
-      dgrad[i][j]=0.0;
-    }
+  // for (int ii = 0; ii < inum; ii++) {
+  //   const int i = ilist[ii];
+  //   if (mask[i] & groupbit) {
+  //     for (int jj = 0; jj < ii; jj++) {
+  // 	const int j = ilist[jj];
+  // 	if (mask[j] & groupbit)
+  // 	  neighsum[i] += nneighs[j];
+  //     }
+  //   }
+  // }
+
+  neighsum[0] = 0;  
+  for (int ii = 1; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit)
+      neighsum[i] = neighsum[i-1] + nneighs[i-1];
   }
-  // Set size array rows which now depends on dgrad_rows.
+  
+  memory->create(dgrad, dgrad_rows, ncoeff+3, "snap:dgrad");
+  for (int i = 0; i < dgrad_rows; i++)
+    for (int j = 0; j < ncoeff+3; j++)
+      dgrad[i][j] = 0.0;
+  
+  // set size array rows which now depends on dgrad_rows.
+
   size_array_rows = bik_rows + dgrad_rows + 3*atom->nlocal + 1; // Add 3*N for dBi/dRi. and add 1 for reference energy
 
   memory->create(snap,size_array_rows,size_array_cols, "snap:snap");

From 5023103dfb0dccd15b6745f32f876dbe4e8d55bf Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 24 Jun 2022 17:42:51 -0600
Subject: [PATCH 442/585] Added placeholder get_dgrad_length2()

---
 src/ML-SNAP/compute_snap.cpp | 131 ++++++++++++++++++++++++++---------
 src/ML-SNAP/compute_snap.h   |   2 +-
 2 files changed, 99 insertions(+), 34 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 52fa685ac2..eb404d70a4 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -202,18 +202,18 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   ndims_force = 3;
   ndims_virial = 6;
   yoffset = nperdim;
-  zoffset = 2*nperdim;
+  zoffset = 2 * nperdim;
   natoms = atom->natoms;
   bik_rows = 1;
   if (bikflag) bik_rows = natoms;
   dgrad_rows = ndims_force*natoms;
-  size_array_rows = bik_rows+dgrad_rows+ndims_virial;
-  if (dgradflag) size_array_cols = nperdim+3; // plus 3 for tag[i], tag[j], and cartesian index
-  else size_array_cols = nperdim*atom->ntypes+1;
+  size_array_rows = bik_rows+dgrad_rows + ndims_virial;
+  if (dgradflag) size_array_cols = nperdim + 3;
+  else size_array_cols = nperdim*atom->ntypes + 1;
   lastcol = size_array_cols-1;
 
   ndims_peratom = ndims_force;
-  size_peratom = ndims_peratom*nperdim*atom->ntypes;
+  size_peratom = ndims_peratom * nperdim * atom->ntypes;
 
   nmax = 0;
 }
@@ -266,19 +266,10 @@ void ComputeSnap::init()
 
   // allocate memory for global array
 
-  if (dgradflag){
-    // Initially allocate natoms^2 rows, will prune with neighborlist later
-    memory->create(snap,natoms*natoms,ncoeff+3,
-                   "snap:snap");
-    memory->create(snapall,natoms*natoms,ncoeff+3,
-                   "snap:snapall");
-  }
-  else{
-    memory->create(snap,size_array_rows,size_array_cols,
-                   "snap:snap");
-    memory->create(snapall,size_array_rows,size_array_cols,
-                   "snap:snapall");
-  }
+  memory->create(snap,size_array_rows,size_array_cols,
+		 "snap:snap");
+  memory->create(snapall,size_array_rows,size_array_cols,
+		 "snap:snapall");
   array = snapall;
 
   // find compute for reference energy
@@ -290,6 +281,7 @@ void ComputeSnap::init()
   c_pe = modify->compute[ipe];
 
   // add compute for reference virial tensor
+
   std::string id_virial = std::string("snap_press");
   std::string pcmd = id_virial + " all pressure NULL virial";
   modify->add_compute(pcmd);
@@ -314,9 +306,8 @@ void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
 void ComputeSnap::compute_array()
 {
 
-  if (dgradflag){
-    get_dgrad_length();
-  }
+  if (dgradflag) get_dgrad_length();
+  //  if (dgradflag) get_dgrad_length2();
 
   int ntotal = atom->nlocal + atom->nghost;
 
@@ -345,6 +336,7 @@ void ComputeSnap::compute_array()
     }
 
   // invoke full neighbor list (will copy or build if necessary)
+
   neighbor->build_one(list);
 
   const int inum = list->inum;
@@ -723,9 +715,7 @@ void ComputeSnap::compute_array()
   // assign virial stress to last column
   // switch to Voigt notation
 
-  c_virial->compute_vector();
   if (!dgradflag) {
-    // no virial terms for dgrad yet
     c_virial->compute_vector();
     int irow = 3*natoms+bik_rows;
     snapall[irow++][lastcol] = c_virial->vector[0];
@@ -844,6 +834,91 @@ void ComputeSnap::get_dgrad_length()
 
   dgrad_rows *= ndims_force;
 
+  neighsum[0] = 0;  
+  for (int ii = 1; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit)
+      neighsum[i] = neighsum[i-1] + nneighs[i-1];
+  }
+  
+  memory->create(dgrad, dgrad_rows, ncoeff+3, "snap:dgrad");
+  for (int i = 0; i < dgrad_rows; i++)
+    for (int j = 0; j < ncoeff+3; j++)
+      dgrad[i][j] = 0.0;
+  
+  // set size array rows which now depends on dgrad_rows.
+
+  size_array_rows = bik_rows + dgrad_rows + 3*atom->nlocal + 1; // Add 3*N for dBi/dRi. and add 1 for reference energy
+
+  memory->create(snap,size_array_rows,size_array_cols, "snap:snap");
+  memory->create(snapall,size_array_rows,size_array_cols, "snap:snapall");
+  array = snapall;
+
+}
+
+/* ----------------------------------------------------------------------
+   compute dgrad length
+------------------------------------------------------------------------- */
+
+void ComputeSnap::get_dgrad_length2()
+{
+  memory->destroy(snap);
+  memory->destroy(snapall);
+
+  // invoke full neighbor list
+
+  neighbor->build_one(list);
+  dgrad_rows = 0;
+  const int inum = list->inum;
+  const int* const ilist = list->ilist;
+  const int* const numneigh = list->numneigh;
+  int** const firstneigh = list->firstneigh;
+  int * const type = atom->type;
+  const int* const mask = atom->mask;
+  double** const x = atom->x;
+
+  memory->create(neighsum, natoms, "snap:neighsum");
+  memory->create(nneighs, natoms, "snap:nneighs");
+  memory->create(icounter, natoms, "snap:icounter");
+  memory->create(dbiri, 3*natoms,ncoeff+3, "snap:dbiri");
+  if (atom->nlocal != natoms)
+    error->all(FLERR,"Compute snap dgradflag=1 does not support parallelism yet.");
+
+  for (int ii = 0; ii < 3 * natoms; ii++)
+    for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+      dbiri[ii][icoeff] = 0.0;
+
+  for (int ii = 0; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit) {
+      icounter[i] = 0;
+      nneighs[i] = 0;
+      const double xtmp = x[i][0];
+      const double ytmp = x[i][1];
+      const double ztmp = x[i][2];
+      const int itype = type[i];
+      const int* const jlist = firstneigh[i];
+      const int jnum = numneigh[i];
+      for (int jj = 0; jj < jnum; jj++) {
+        int j = jlist[jj];
+        j &= NEIGHMASK;
+
+        const double delx = x[j][0] - xtmp;
+        const double dely = x[j][1] - ytmp;
+        const double delz = x[j][2] - ztmp;
+        const double rsq = delx * delx + dely * dely + delz * delz;
+        int jtype = type[j];
+
+        if (rsq < cutsq[itype][jtype] && rsq>1e-20) {
+          dgrad_rows++;
+          nneighs[i]++;
+        }
+      }
+    }
+  }
+
+  dgrad_rows *= ndims_force;
+
   // loop over all atoms again to calculate neighsum
 
   // for (int ii = 0; ii < inum; ii++) {
@@ -879,16 +954,6 @@ void ComputeSnap::get_dgrad_length()
 
 }
 
-/* ----------------------------------------------------------------------
-   compute array length
-------------------------------------------------------------------------- */
-
-double ComputeSnap::compute_scalar()
-{
-  if (dgradflag) get_dgrad_length();
-  return size_array_rows;
-}
-
 /* ----------------------------------------------------------------------
    memory usage
 ------------------------------------------------------------------------- */
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index dcdf339b72..f106421635 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -31,7 +31,6 @@ class ComputeSnap : public Compute {
   void init() override;
   void init_list(int, class NeighList *) override;
   void compute_array() override;
-  double compute_scalar() override;
   double memory_usage() override;
 
  private:
@@ -66,6 +65,7 @@ class ComputeSnap : public Compute {
 
   void dbdotr_compute();
   void get_dgrad_length();
+  void get_dgrad_length2();
 };
 
 }    // namespace LAMMPS_NS

From 74d1d391b52b90eccfb8b8c010af9e8146556490 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 24 Jun 2022 18:14:07 -0600
Subject: [PATCH 443/585] fix comm issue with fix bitorsion

---
 src/AMOEBA/fix_amoeba_bitorsion.cpp | 51 +++++++++++++++++++++++++++++
 src/AMOEBA/fix_amoeba_bitorsion.h   |  4 ++-
 2 files changed, 54 insertions(+), 1 deletion(-)

diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 53f36353f0..85a87b0452 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -91,6 +91,13 @@ FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) :
   read_grid_data(arg[3]);
   create_splines();
 
+  // border comm of 1st neighbors in special list
+  // so chkttor() can use them when central atom = ghost to check chirality
+  // comm_border = max # of bonds per atom + 1 for count
+
+  comm_border = 7;
+  atom->add_callback(Atom::BORDER);
+
   // perform initial allocation of atom-based arrays
 
   num_bitorsion = nullptr;
@@ -1745,6 +1752,50 @@ void FixAmoebaBiTorsion::set_arrays(int i)
   num_bitorsion[i] = 0;
 }
 
+/* ----------------------------------------------------------------------
+   pack values for border communication at re-neighboring
+------------------------------------------------------------------------- */
+
+int FixAmoebaBiTorsion::pack_border(int n, int *list, double *buf)
+{
+  int i, j, k;
+
+  int **nspecial = atom->nspecial;
+  tagint **special = atom->special;
+
+  int m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = ubuf(nspecial[j][0]).d;
+    for (k = 0; k < nspecial[j][0]; k++)
+      buf[m++] = ubuf(special[j][k]).d;
+  }
+
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values for border communication at re-neighboring
+------------------------------------------------------------------------- */
+
+int FixAmoebaBiTorsion::unpack_border(int n, int first, double *buf)
+{
+  int i, k, last;
+
+  int **nspecial = atom->nspecial;
+  tagint **special = atom->special;
+
+  int m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    nspecial[i][0] = (int) ubuf(buf[m++]).i;
+    for (k = 0; k < nspecial[i][0]; k++)
+      special[i][k] = (tagint) ubuf(buf[m++]).i;
+  }
+
+  return m;
+}
+
 /* ----------------------------------------------------------------------
    pack values in local atom-based array for exchange with another proc
 ------------------------------------------------------------------------- */
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
index c46f0c45dc..6c5afd5274 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.h
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -59,6 +59,8 @@ class FixAmoebaBiTorsion : public Fix {
   void grow_arrays(int);
   void copy_arrays(int, int, int);
   void set_arrays(int);
+  int pack_border(int, int *, double *) override;
+  int unpack_border(int, int, double *) override;
   int pack_exchange(int, double *);
   int unpack_exchange(int, double *);
 
@@ -69,7 +71,7 @@ class FixAmoebaBiTorsion : public Fix {
   int eflag_caller;
   int ilevel_respa;
   int disable;
-  bigint nbitorsions;
+  bigint nbitorsions;      // total count of all bitorsions in system
   double ebitorsion;
   double onefifth;
 

From 4de3f7ed6979b44f078ee38651cde3aa3e52914e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 25 Jun 2022 06:15:49 -0400
Subject: [PATCH 444/585] intergrate references to dump cfg/uef into the dump
 command docs

---
 doc/src/dump.rst | 44 ++++++++++++++++++++++++--------------------
 1 file changed, 24 insertions(+), 20 deletions(-)

diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index 4d272c940b..4417e186ec 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -27,6 +27,9 @@ dump command
 :doc:`dump custom/adios <dump_adios>` command
 =============================================
 
+:doc:`dump cfg/uef <dump_cfg_uef>` command
+==========================================
+
 Syntax
 """"""
 
@@ -36,7 +39,7 @@ Syntax
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
-* style = *atom* or *atom/gz* or *atom/zstd or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
+* style = *atom* or *atom/gz* or *atom/zstd or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
 * N = dump every this many timesteps
 * file = name of file to write dump info to
 * args = list of arguments for a particular style
@@ -47,22 +50,23 @@ Syntax
        *atom/gz* args = none
        *atom/zstd* args = none
        *atom/mpiio* args = none
-       *atom/adios* args = none,  discussed on :doc:`dump atom/adios <dump_adios>` doc page
+       *atom/adios* args = none,  discussed on :doc:`dump atom/adios <dump_adios>` page
        *cfg* args = same as *custom* args, see below
        *cfg/gz* args = same as *custom* args, see below
        *cfg/zstd* args = same as *custom* args, see below
        *cfg/mpiio* args = same as *custom* args, see below
+       *cfg/uef* args = same as *custom* args, discussed on :doc:`dump cfg/uef <dump_cfg_uef>` page
        *custom*, *custom/gz*, *custom/zstd*, *custom/mpiio* args = see below
-       *custom/adios* args = same as *custom* args, discussed on :doc:`dump custom/adios <dump_adios>` doc page
+       *custom/adios* args = same as *custom* args, discussed on :doc:`dump custom/adios <dump_adios>` page
        *dcd* args = none
-       *h5md* args = discussed on :doc:`dump h5md <dump_h5md>` doc page
-       *image* args = discussed on :doc:`dump image <dump_image>` doc page
+       *h5md* args = discussed on :doc:`dump h5md <dump_h5md>` page
+       *image* args = discussed on :doc:`dump image <dump_image>` page
        *local*, *local/gz*, *local/zstd* args = see below
-       *molfile* args = discussed on :doc:`dump molfile <dump_molfile>` doc page
-       *movie* args = discussed on :doc:`dump image <dump_image>` doc page
-       *netcdf* args = discussed on :doc:`dump netcdf <dump_netcdf>` doc page
-       *netcdf/mpiio* args = discussed on :doc:`dump netcdf <dump_netcdf>` doc page
-       *vtk* args = same as *custom* args, see below, also :doc:`dump vtk <dump_vtk>` doc page
+       *molfile* args = discussed on :doc:`dump molfile <dump_molfile>` page
+       *movie* args = discussed on :doc:`dump image <dump_image>` page
+       *netcdf* args = discussed on :doc:`dump netcdf <dump_netcdf>` page
+       *netcdf/mpiio* args = discussed on :doc:`dump netcdf <dump_netcdf>` page
+       *vtk* args = same as *custom* args, see below, also :doc:`dump vtk <dump_vtk>` page
        *xtc* args = none
        *xyz* args = none
        *xyz/gz* args = none
@@ -155,7 +159,7 @@ timesteps in one of several styles.  The *image* and *movie* styles are
 the exception: the *image* style renders a JPG, PNG, or PPM image file
 of the atom configuration every N timesteps while the *movie* style
 combines and compresses them into a movie file; both are discussed in
-detail on the :doc:`dump image <dump_image>` doc page.  The timesteps on
+detail on the :doc:`dump image <dump_image>` page.  The timesteps on
 which dump output is written can also be controlled by a variable.
 See the :doc:`dump_modify every <dump_modify>` command.
 
@@ -194,7 +198,7 @@ or multiple smaller files).
 For the *atom*, *custom*, *cfg*, and *local* styles, sorting is off by
 default.  For the *dcd*, *xtc*, *xyz*, and *molfile* styles, sorting
 by atom ID is on by default. See the :doc:`dump_modify <dump_modify>`
-doc page for details.
+page for details.
 
 The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles
 are identical in command syntax to the corresponding styles without
@@ -204,7 +208,7 @@ alternative approach to writing compressed files via a pipe, as done
 by the regular dump styles, which may be required on clusters where
 the interface to the high-speed network disallows using the fork()
 library call (which is needed for a pipe).  For the remainder of this
-doc page, you should thus consider the *atom* and *atom/gz* styles
+page, you should thus consider the *atom* and *atom/gz* styles
 (etc) to be inter-changeable, with the exception of the required
 filename suffix.
 
@@ -218,7 +222,7 @@ As explained below, the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and
 *xyz/mpiio* styles are identical in command syntax and in the format
 of the dump files they create, to the corresponding styles without
 "mpiio", except the single dump file they produce is written in
-parallel via the MPI-IO library.  For the remainder of this doc page,
+parallel via the MPI-IO library.  For the remainder of this page,
 you should thus consider the *atom* and *atom/mpiio* styles (etc) to
 be inter-changeable.  The one exception is how the filename is
 specified for the MPI-IO styles, as explained below.
@@ -664,7 +668,7 @@ so that each value is 0.0 to 1.0.  If the simulation box is triclinic
 (tilted), then all atom coords will still be between 0.0 and 1.0.
 I.e. actual unscaled (x,y,z) = xs\*A + ys\*B + zs\*C, where (A,B,C) are
 the non-orthogonal vectors of the simulation box edges, as discussed
-on the :doc:`Howto triclinic <Howto_triclinic>` doc page.
+on the :doc:`Howto triclinic <Howto_triclinic>` page.
 
 Use *xu*, *yu*, *zu* if you want the coordinates "unwrapped" by the
 image flags for each atom.  Unwrapped means that if the atom has
@@ -787,7 +791,7 @@ more info.
 The *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and *xyz/mpiio* styles
 are part of the MPIIO package.  They are only enabled if LAMMPS was
 built with that package.  See the :doc:`Build package <Build_package>`
-doc page for more info.
+page for more info.
 
 The *xtc*, *dcd* and *yaml* styles are part of the EXTRA-DUMP package.
 They are only enabled if LAMMPS was built with that package.  See the
@@ -797,12 +801,12 @@ Related commands
 """"""""""""""""
 
 :doc:`dump atom/adios <dump_adios>`, :doc:`dump custom/adios <dump_adios>`,
-:doc:`dump h5md <dump_h5md>`, :doc:`dump image <dump_image>`,
-:doc:`dump molfile <dump_molfile>`, :doc:`dump_modify <dump_modify>`,
-:doc:`undump <undump>`
+:doc:`dump cfg/uef <dump_cfg_uef>`, :doc:`dump h5md <dump_h5md>`,
+:doc:`dump image <dump_image>`, :doc:`dump molfile <dump_molfile>`,
+:doc:`dump_modify <dump_modify>`, :doc:`undump <undump>`, :doc:`write_dump <write_dump>`
 
 Default
 """""""
 
 The defaults for the *image* and *movie* styles are listed on the
-:doc:`dump image <dump_image>` doc page.
+:doc:`dump image <dump_image>` page.

From a8ba6db9610cfb492d4187d2ad4a672867790398 Mon Sep 17 00:00:00 2001
From: jkelowitt <58435724+jkelowitt@users.noreply.github.com>
Date: Mon, 27 Jun 2022 17:02:39 -0600
Subject: [PATCH 445/585] Make the threebody loop optional

---
 src/MANYBODY/pair_sw.cpp | 108 +++++++++++++++++++++++----------------
 src/MANYBODY/pair_sw.h   |   1 +
 2 files changed, 64 insertions(+), 45 deletions(-)

diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 71cb1cf5bc..9188b98ae9 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -159,50 +159,51 @@ void PairSW::compute(int eflag, int vflag)
       if (evflag) ev_tally(i,j,nlocal,newton_pair,
                            evdwl,0.0,fpair,delx,dely,delz);
     }
-
-    jnumm1 = numshort - 1;
-
-    for (jj = 0; jj < jnumm1; jj++) {
-      j = neighshort[jj];
-      jtype = map[type[j]];
-      ijparam = elem3param[itype][jtype][jtype];
-      delr1[0] = x[j][0] - xtmp;
-      delr1[1] = x[j][1] - ytmp;
-      delr1[2] = x[j][2] - ztmp;
-      rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-
-      double fjxtmp,fjytmp,fjztmp;
-      fjxtmp = fjytmp = fjztmp = 0.0;
-
-      for (kk = jj+1; kk < numshort; kk++) {
-        k = neighshort[kk];
-        ktype = map[type[k]];
-        ikparam = elem3param[itype][ktype][ktype];
-        ijkparam = elem3param[itype][jtype][ktype];
-
-        delr2[0] = x[k][0] - xtmp;
-        delr2[1] = x[k][1] - ytmp;
-        delr2[2] = x[k][2] - ztmp;
-        rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
-
-        threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
-                  rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
-
-        fxtmp -= fj[0] + fk[0];
-        fytmp -= fj[1] + fk[1];
-        fztmp -= fj[2] + fk[2];
-        fjxtmp += fj[0];
-        fjytmp += fj[1];
-        fjztmp += fj[2];
-        f[k][0] += fk[0];
-        f[k][1] += fk[1];
-        f[k][2] += fk[2];
-
-        if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
+    if (threebody_on) {
+      jnumm1 = numshort - 1;
+      
+      for (jj = 0; jj < jnumm1; jj++) {
+        j = neighshort[jj];
+        jtype = map[type[j]];
+        ijparam = elem3param[itype][jtype][jtype];
+        delr1[0] = x[j][0] - xtmp;
+        delr1[1] = x[j][1] - ytmp;
+        delr1[2] = x[j][2] - ztmp;
+        rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+      
+        double fjxtmp,fjytmp,fjztmp;
+        fjxtmp = fjytmp = fjztmp = 0.0;
+      
+        for (kk = jj+1; kk < numshort; kk++) {
+          k = neighshort[kk];
+          ktype = map[type[k]];
+          ikparam = elem3param[itype][ktype][ktype];
+          ijkparam = elem3param[itype][jtype][ktype];
+      
+          delr2[0] = x[k][0] - xtmp;
+          delr2[1] = x[k][1] - ytmp;
+          delr2[2] = x[k][2] - ztmp;
+          rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+      
+          threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
+                    rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
+      
+          fxtmp -= fj[0] + fk[0];
+          fytmp -= fj[1] + fk[1];
+          fztmp -= fj[2] + fk[2];
+          fjxtmp += fj[0];
+          fjytmp += fj[1];
+          fjztmp += fj[2];
+          f[k][0] += fk[0];
+          f[k][1] += fk[1];
+          f[k][2] += fk[2];
+      
+          if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
+        }
+        f[j][0] += fjxtmp;
+        f[j][1] += fjytmp;
+        f[j][2] += fjztmp;
       }
-      f[j][0] += fjxtmp;
-      f[j][1] += fjytmp;
-      f[j][2] += fjztmp;
     }
     f[i][0] += fxtmp;
     f[i][1] += fytmp;
@@ -229,9 +230,26 @@ void PairSW::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSW::settings(int narg, char **/*arg*/)
+void PairSW::settings(int narg, char ** arg)
 {
-  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+  // Default
+  threebody_on = true;
+
+  int iarg = 0;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"threebody") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command");
+      if (strcmp(arg[iarg+1], "on") == 0) {
+          threebody_on = true;
+          one_coeff = 1;
+      } else if (strcmp(arg[iarg+1], "off") == 0) {
+          threebody_on = false;
+          one_coeff = 0;  // Allow for multiple pair_coeff's
+      } else error->all(FLERR,"Illegal pair_style command");
+      iarg += 2;
+    } else error->all(FLERR,"Illegal pair_style command");
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index 8bae7e5282..34fbfa4a4a 100644
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -52,6 +52,7 @@ class PairSW : public Pair {
   Param *params;      // parameter set for an I-J-K interaction
   int maxshort;       // size of short neighbor list array
   int *neighshort;    // short neighbor list array
+  bool threebody_on;  // whether to run threebody loop
 
   void settings(int, char **) override;
   virtual void allocate();

From b1b580cc041f3092a138e59ca68713268dc41237 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 27 Jun 2022 17:03:02 -0600
Subject: [PATCH 446/585] Final tidying up

---
 doc/src/compute_sna_atom.rst             | 229 -----------------------
 src/{ => ML-SNAP}/compute_grid.cpp       |   0
 src/{ => ML-SNAP}/compute_grid.h         |   0
 src/{ => ML-SNAP}/compute_grid_local.cpp |   0
 src/{ => ML-SNAP}/compute_grid_local.h   |   0
 src/ML-SNAP/compute_sna_grid.cpp         |   3 +-
 src/ML-SNAP/compute_sna_grid_local.cpp   |   1 +
 7 files changed, 3 insertions(+), 230 deletions(-)
 rename src/{ => ML-SNAP}/compute_grid.cpp (100%)
 rename src/{ => ML-SNAP}/compute_grid.h (100%)
 rename src/{ => ML-SNAP}/compute_grid_local.cpp (100%)
 rename src/{ => ML-SNAP}/compute_grid_local.h (100%)

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 354a9a8fa6..deb717d84d 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -467,235 +467,6 @@ number of columns in the global array generated by *snap* are 31, and
 931, respectively, while the number of rows is 1+3\*\ *N*\ +6, where *N*
 is the total number of atoms.
 
-If the *quadratic* keyword value is set to 1, then additional columns
-are generated, corresponding to the products of all distinct pairs of
-bispectrum components. If the number of bispectrum components is *K*,
-then the number of distinct pairs is *K*\ (\ *K*\ +1)/2.  For compute
-*sna/atom* these columns are appended to existing *K* columns.  The
-ordering of quadratic terms is upper-triangular, (1,1),(1,2)...(1,\ *K*\
-),(2,1)...(\ *K*\ -1,\ *K*\ -1),(\ *K*\ -1,\ *K*\ ),(\ *K*,\ *K*\ ).
-For computes *snad/atom* and *snav/atom* each set of *K*\ (\ *K*\ +1)/2
-additional columns is inserted directly after each of sub-block of
-linear terms i.e. linear and quadratic terms are contiguous.  So the
-nesting order from inside to outside is bispectrum component, linear
-then quadratic, vector/tensor component, type.
-
-If the *chem* keyword is used, then the data is arranged into
-:math:`N_{elem}^3` sub-blocks, each sub-block corresponding to a
-particular chemical labeling :math:`\kappa\lambda\mu` with the last
-label changing fastest.  Each sub-block contains *K* bispectrum
-components. For the purposes of handling contributions to force, virial,
-and quadratic combinations, these :math:`N_{elem}^3` sub-blocks are
-treated as a single block of :math:`K N_{elem}^3` columns.
-
-These values can be accessed by any command that uses per-atom values
-from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
-page for an overview of LAMMPS output options. To see how this command
-can be used within a Python workflow to train SNAP potentials, see the
-examples in `FitSNAP <https://github.com/FitSNAP/FitSNAP>`_.
-
-The value of all bispectrum components will be zero for atoms not in
-the group. Neighbor atoms not in the group do not contribute to the
-bispectrum of atoms in the group.
-
-The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (i.e. each time a snapshot of atoms
-is dumped).  Thus it can be inefficient to compute/dump this quantity
-too frequently.
-
-The argument *rcutfac* is a scale factor that controls the ratio of
-atomic radius to radial cutoff distance.
-
-The argument *rfac0* and the optional keyword *rmin0* define the
-linear mapping from radial distance to polar angle :math:`theta_0` on the
-3-sphere, given above.
-
-The argument *twojmax* defines which
-bispectrum components are generated. See section below on output for a
-detailed explanation of the number of bispectrum components and the
-ordered in which they are listed.
-
-The keyword *switchflag* can be used to turn off the switching
-function :math:`f_c(r)`.
-
-The keyword *bzeroflag* determines whether or not *B0*, the bispectrum
-components of an atom with no neighbors, are subtracted from the
-calculated bispectrum components. This optional keyword normally only
-affects compute *sna/atom*\ . However, when *quadraticflag* is on, it
-also affects *snad/atom* and *snav/atom*\ .
-
-The keyword *quadraticflag* determines whether or not the quadratic
-combinations of bispectrum quantities are generated.  These are formed
-by taking the outer product of the vector of bispectrum components with
-itself.  See section below on output for a detailed explanation of the
-number of quadratic terms and the ordered in which they are listed.
-
-The keyword *chem* activates the explicit multi-element variant of the
-SNAP bispectrum components. The argument *nelements* specifies the
-number of SNAP elements that will be handled.  This is followed by
-*elementlist*, a list of integers of length *ntypes*, with values in the
-range [0, *nelements* ), which maps each LAMMPS type to one of the SNAP
-elements.  Note that multiple LAMMPS types can be mapped to the same
-element, and some elements may be mapped by no LAMMPS type. However, in
-typical use cases (training SNAP potentials) the mapping from LAMMPS
-types to elements is one-to-one.
-
-The explicit multi-element variant invoked by the *chem* keyword
-partitions the density of neighbors into partial densities for each
-chemical element.  This is described in detail in the paper by
-:ref:`Cusentino et al. <Cusentino2020>` The bispectrum components are
-indexed on ordered triplets of elements:
-
-.. math::
-
-   B_{j_1,j_2,j}^{\kappa\lambda\mu} =
-   \sum_{m_1,m'_1=-j_1}^{j_1}\sum_{m_2,m'_2=-j_2}^{j_2}\sum_{m,m'=-j}^{j} (u^{\mu}_{j,m,m'})^*
-   H {\scriptscriptstyle \begin{array}{l} {j} {m} {m'} \\
-        {j_1} {m_1} {m'_1} \\
-        {j_2} {m_2} {m'_2} \end{array}}
-        u^{\kappa}_{j_1,m_1,m'_1} u^{\lambda}_{j_2,m_2,m'_2}
-
-where :math:`u^{\mu}_{j,m,m'}` is an expansion coefficient for the partial density of neighbors
-of element :math:`\mu`
-
-.. math::
-
-  u^{\mu}_{j,m,m'} =  w^{self}_{\mu_{i}\mu} U^{j,m,m'}(0,0,0) + \sum_{r_{ii'} < R_{ii'}}{\delta_{\mu\mu_{i'}}f_c(r_{ii'}) w_{\mu_{i'}} U^{j,m,m'}(\theta_0,\theta,\phi)}
-
-where :math:`w^{self}_{\mu_{i}\mu}` is the self-contribution, which is
-either 1 or 0 (see keyword *wselfallflag* below),
-:math:`\delta_{\mu\mu_{i'}}` indicates that the sum is only over
-neighbor atoms of element :math:`\mu`, and all other quantities are the
-same as those appearing in the original equation for :math:`u^j_{m,m'}`
-given above.
-
-The keyword *wselfallflag* defines the rule used for the
-self-contribution.  If *wselfallflag* is on, then
-:math:`w^{self}_{\mu_{i}\mu}` = 1. If it is off then
-:math:`w^{self}_{\mu_{i}\mu}` = 0, except in the case of
-:math:`{\mu_{i}=\mu}`, when :math:`w^{self}_{\mu_{i}\mu}` = 1.  When the
-*chem* keyword is not used, this keyword has no effect.
-
-The keyword *bnormflag* determines whether or not the bispectrum
-component :math:`B_{j_1,j_2,j}` is divided by a factor of :math:`2j+1`.
-This normalization simplifies force calculations because of the
-following symmetry relation
-
-.. math::
-
- \frac{B_{j_1,j_2,j}}{2j+1} = \frac{B_{j,j_2,j_1}}{2j_1+1} = \frac{B_{j_1,j,j_2}}{2j_2+1}
-
-This option is typically used in conjunction with the *chem* keyword,
-and LAMMPS will generate a warning if both *chem* and *bnormflag*
-are not both set or not both unset.
-
-The keyword *bikflag* determines whether or not to expand the bispectrum
-rows of the global array returned by compute snap. If *bikflag* is set
-to *1* then the bispectrum row, which is typically the per-atom bispectrum
-descriptors :math:`B_{i,k}` summed over all atoms *i* to produce
-:math:`B_k`, becomes bispectrum rows equal to the number of atoms. Thus,
-the resulting bispectrum rows are :math:`B_{i,k}` instead of just
-:math:`B_k`. In this case, the entries in the final column for these rows
-are set to zero.
-
-The keyword *switchinnerflag* with value 1
-activates an additional radial switching
-function similar to :math:`f_c(r)` above, but acting to switch off
-smoothly contributions from neighbor atoms at short separation distances.
-This is useful when SNAP is used in combination with a simple
-repulsive potential. For a neighbor atom at
-distance :math:`r`, its contribution is scaled by a multiplicative
-factor :math:`f_{inner}(r)` defined as follows:
-
-.. math::
-
-               = & 0,  r \leq S_{inner} - D_{inner} \\
-  f_{inner}(r) = & \frac{1}{2}(1 - \cos(\frac{\pi}{2} (1 + \frac{r-S_{inner}}{D_{inner}})), S_{inner} - D_{inner} < r \leq S_{inner} + D_{inner} \\
-               = & 1,  r > S_{inner} + D_{inner}
-
-where the switching region is centered at :math:`S_{inner}` and it extends a distance :math:`D_{inner}`
-to the left and to the right of this.
-With this option, additional keywords *sinner* and *dinner* must be used,
-each followed by *ntypes*
-values for :math:`S_{inner}` and :math:`D_{inner}`, respectively.
-When the central atom and the neighbor atom have different types,
-the values of :math:`S_{inner}` and :math:`D_{inner}` are
-the arithmetic means of the values for both types.
-
-.. note::
-
-   If you have a bonded system, then the settings of :doc:`special_bonds
-   <special_bonds>` command can remove pairwise interactions between
-   atoms in the same bond, angle, or dihedral.  This is the default
-   setting for the :doc:`special_bonds <special_bonds>` command, and
-   means those pairwise interactions do not appear in the neighbor list.
-   Because this fix uses the neighbor list, it also means those pairs
-   will not be included in the calculation.  One way to get around this,
-   is to write a dump file, and use the :doc:`rerun <rerun>` command to
-   compute the bispectrum components for snapshots in the dump file.
-   The rerun script can use a :doc:`special_bonds <special_bonds>`
-   command that includes all pairs in the neighbor list.
-
-----------
-
-Output info
-"""""""""""
-
-Compute *sna/atom* calculates a per-atom array, each column
-corresponding to a particular bispectrum component.  The total number of
-columns and the identity of the bispectrum component contained in each
-column depend of the value of *twojmax*, as described by the following
-piece of python code:
-
-.. parsed-literal::
-
-   for j1 in range(0,twojmax+1):
-       for j2 in range(0,j1+1):
-           for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
-               if (j>=j1): print j1/2.,j2/2.,j/2.
-
-For even twojmax = 2(*m*\ -1), :math:`K = m(m+1)(2m+1)/6`, the *m*\ -th pyramidal number. For odd twojmax = 2 *m*\ -1, :math:`K = m(m+1)(m+2)/3`, twice the *m*\ -th tetrahedral number.
-
-.. note::
-
-   the *diagonal* keyword allowing other possible choices
-   for the number of bispectrum components was removed in 2019,
-   since all potentials use the value of 3, corresponding to the
-   above set of bispectrum components.
-
-Compute *snad/atom* evaluates a per-atom array. The columns are arranged
-into *ntypes* blocks, listed in order of atom type *I*\ .  Each block
-contains three sub-blocks corresponding to the *x*, *y*, and *z*
-components of the atom position.  Each of these sub-blocks contains *K*
-columns for the *K* bispectrum components, the same as for compute
-*sna/atom*
-
-Compute *snav/atom* evaluates a per-atom array. The columns are arranged
-into *ntypes* blocks, listed in order of atom type *I*\ .  Each block
-contains six sub-blocks corresponding to the *xx*, *yy*, *zz*,
-*yz*, *xz*, and *xy* components of the virial tensor in Voigt
-notation.  Each of these sub-blocks contains *K* columns for the *K*
-bispectrum components, the same as for compute *sna/atom*
-
-Compute *snap* evaluates a global array.  The columns are arranged into
-*ntypes* blocks, listed in order of atom type *I*\ . Each block contains
-one column for each bispectrum component, the same as for compute
-*sna/atom*\ . A final column contains the corresponding energy, force
-component on an atom, or virial stress component. The rows of the array
-appear in the following order:
-
-* 1 row: *sna/atom* quantities summed for all atoms of type *I*
-* 3\*\ *N* rows: *snad/atom* quantities, with derivatives w.r.t. x, y, and z coordinate of atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID.
-* 6 rows: *snav/atom* quantities summed for all atoms of type *I*
-
-For example, if *K* =30 and ntypes=1, the number of columns in the
-per-atom arrays generated by *sna/atom*, *snad/atom*, and
-*snav/atom* are 30, 90, and 180, respectively. With *quadratic* value=1,
-the numbers of columns are 930, 2790, and 5580, respectively.  The
-number of columns in the global array generated by *snap* are 31, and
-931, respectively, while the number of rows is 1+3\*\ *N*\ +6, where *N*
-is the total number of atoms.
-
 Compute *sna/grid* evaluates a global array.
 The array contains one row for each of the
 :math:`nx \times ny \times nz` grid points, looping over the index for *ix* fastest,
diff --git a/src/compute_grid.cpp b/src/ML-SNAP/compute_grid.cpp
similarity index 100%
rename from src/compute_grid.cpp
rename to src/ML-SNAP/compute_grid.cpp
diff --git a/src/compute_grid.h b/src/ML-SNAP/compute_grid.h
similarity index 100%
rename from src/compute_grid.h
rename to src/ML-SNAP/compute_grid.h
diff --git a/src/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp
similarity index 100%
rename from src/compute_grid_local.cpp
rename to src/ML-SNAP/compute_grid_local.cpp
diff --git a/src/compute_grid_local.h b/src/ML-SNAP/compute_grid_local.h
similarity index 100%
rename from src/compute_grid_local.h
rename to src/ML-SNAP/compute_grid_local.h
diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index ac267112b1..771a30eb9f 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -228,7 +228,8 @@ void ComputeSNAGrid::compute_array()
         const double ztmp = xgrid[2];
 
         // currently, all grid points are type 1
-
+	// not clear what a better choice would be
+	
         const int itype = 1;
         int ielem = 0;
         if (chemflag) ielem = map[itype];
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 059f177696..80a1baddab 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -227,6 +227,7 @@ void ComputeSNAGridLocal::compute_local()
         const double ztmp = xgrid[2];
 
         // currently, all grid points are type 1
+	// not clear what a better choice would be
 
         const int itype = 1;
         int ielem = 0;

From 1d3f865d1b09d8740c0debb7a5142dc84ab1e714 Mon Sep 17 00:00:00 2001
From: jkelowitt <58435724+jkelowitt@users.noreply.github.com>
Date: Tue, 28 Jun 2022 00:00:15 -0600
Subject: [PATCH 447/585] Initial changes to the doc

---
 doc/src/pair_sw.rst | 19 ++++++++++++++++++-
 1 file changed, 18 insertions(+), 1 deletion(-)

diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index 0a6b284b96..a249856371 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -24,13 +24,17 @@ Syntax
    pair_style style keyword values
 
 * style = *sw* or *sw/mod*
-* keyword = *maxdelcs*
+* keyword = *maxdelcs* or *threebody*
 
   .. parsed-literal::
 
        *maxdelcs* value = delta1 delta2 (optional)
          delta1 = The minimum thershold for the variation of cosine of three-body angle
          delta2 = The maximum threshold for the variation of cosine of three-body angle
+       *threebody* value = *on* or *off* (optional)
+         on (default) = Compute both the three-body and two-body terms of the potential
+         off = Compute both only the two-body terms of the potential
+         
 
 Examples
 """"""""
@@ -44,6 +48,10 @@ Examples
    pair_style sw/mod maxdelcs 0.25 0.35
    pair_coeff * * tmd.sw.mod Mo S S
 
+   pair_style hybrid sw sw threebody off
+   pair_coeff * * mW_xL.sw mW NULL
+   pair_coeff * 2 mW_xL.sw mW xL
+
 Description
 """""""""""
 
@@ -111,6 +119,9 @@ This value enables the cut-off function to exclude unnecessary angles in the thr
    However, the angle variation is much smaller than the given threshold value for actual simulations,
    so the inconsistency between potential and force can be neglected in actual simulations.
 
+The *threebody* keyword determines whether or not the three-body term of the potential is calculated. Skipping this
+significantly increases the speed of the potential, but is only applicable when :math:`\lambda_{ijk} = 0`
+
 Only a single pair_coeff command is used with the *sw* and *sw/mod* styles
 which specifies a Stillinger-Weber potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
@@ -141,6 +152,12 @@ potential is used as part of the *hybrid* pair style.  The NULL values
 are placeholders for atom types that will be used with other
 potentials.
 
+.. note::
+
+   When the *threebody on* keyword is used, multiple pair_coeff commands may 
+   be used to specific the pairs of atoms which don't require three-body term.
+   In these cases, the first 2 arguments are not required to be \* \*.
+
 Stillinger-Weber files in the *potentials* directory of the LAMMPS
 distribution have a ".sw" suffix.  Lines that are not blank or
 comments (starting with #) define parameters for a triplet of

From 4097d295ce23c30a969be3bddb27aa8acfdbcb9a Mon Sep 17 00:00:00 2001
From: jkelowitt <58435724+jkelowitt@users.noreply.github.com>
Date: Tue, 28 Jun 2022 01:37:39 -0600
Subject: [PATCH 448/585] Skip three-body in OpenMP version

---
 src/OPENMP/pair_sw_omp.cpp | 87 +++++++++++++++++++-------------------
 1 file changed, 44 insertions(+), 43 deletions(-)

diff --git a/src/OPENMP/pair_sw_omp.cpp b/src/OPENMP/pair_sw_omp.cpp
index f6d615b2a1..32df823e31 100644
--- a/src/OPENMP/pair_sw_omp.cpp
+++ b/src/OPENMP/pair_sw_omp.cpp
@@ -156,50 +156,51 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
       if (EVFLAG) ev_tally_thr(this,i,j,nlocal,/* newton_pair */ 1,
                                evdwl,0.0,fpair,delx,dely,delz,thr);
     }
-
-    jnumm1 = numshort - 1;
-
-    for (jj = 0; jj < jnumm1; jj++) {
-      j = neighshort_thr[jj];
-      jtype = map[type[j]];
-      ijparam = elem3param[itype][jtype][jtype];
-      delr1[0] = x[j].x - xtmp;
-      delr1[1] = x[j].y - ytmp;
-      delr1[2] = x[j].z - ztmp;
-      rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-
-      double fjxtmp,fjytmp,fjztmp;
-      fjxtmp = fjytmp = fjztmp = 0.0;
-
-      for (kk = jj+1; kk < numshort; kk++) {
-        k = neighshort_thr[kk];
-        ktype = map[type[k]];
-        ikparam = elem3param[itype][ktype][ktype];
-        ijkparam = elem3param[itype][jtype][ktype];
-
-        delr2[0] = x[k].x - xtmp;
-        delr2[1] = x[k].y - ytmp;
-        delr2[2] = x[k].z - ztmp;
-        rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
-
-        threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
-                  rsq1,rsq2,delr1,delr2,fj,fk,EFLAG,evdwl);
-
-        fxtmp -= fj[0] + fk[0];
-        fytmp -= fj[1] + fk[1];
-        fztmp -= fj[2] + fk[2];
-        fjxtmp += fj[0];
-        fjytmp += fj[1];
-        fjztmp += fj[2];
-        f[k].x += fk[0];
-        f[k].y += fk[1];
-        f[k].z += fk[2];
-
-        if (EVFLAG) ev_tally3_thr(this,i,j,k,evdwl,0.0,fj,fk,delr1,delr2,thr);
+    if (threebody_on) {
+      jnumm1 = numshort - 1;
+    
+      for (jj = 0; jj < jnumm1; jj++) {
+        j = neighshort_thr[jj];
+        jtype = map[type[j]];
+        ijparam = elem3param[itype][jtype][jtype];
+        delr1[0] = x[j].x - xtmp;
+        delr1[1] = x[j].y - ytmp;
+        delr1[2] = x[j].z - ztmp;
+        rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+    
+        double fjxtmp,fjytmp,fjztmp;
+        fjxtmp = fjytmp = fjztmp = 0.0;
+    
+        for (kk = jj+1; kk < numshort; kk++) {
+          k = neighshort_thr[kk];
+          ktype = map[type[k]];
+          ikparam = elem3param[itype][ktype][ktype];
+          ijkparam = elem3param[itype][jtype][ktype];
+    
+          delr2[0] = x[k].x - xtmp;
+          delr2[1] = x[k].y - ytmp;
+          delr2[2] = x[k].z - ztmp;
+          rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+    
+          threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
+                    rsq1,rsq2,delr1,delr2,fj,fk,EFLAG,evdwl);
+    
+          fxtmp -= fj[0] + fk[0];
+          fytmp -= fj[1] + fk[1];
+          fztmp -= fj[2] + fk[2];
+          fjxtmp += fj[0];
+          fjytmp += fj[1];
+          fjztmp += fj[2];
+          f[k].x += fk[0];
+          f[k].y += fk[1];
+          f[k].z += fk[2];
+    
+          if (EVFLAG) ev_tally3_thr(this,i,j,k,evdwl,0.0,fj,fk,delr1,delr2,thr);
+        }
+        f[j].x += fjxtmp;
+        f[j].y += fjytmp;
+        f[j].z += fjztmp;
       }
-      f[j].x += fjxtmp;
-      f[j].y += fjytmp;
-      f[j].z += fjztmp;
     }
     f[i].x += fxtmp;
     f[i].y += fytmp;

From b165c2ca080113877c35c316cbaea7c38d653f36 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 28 Jun 2022 08:39:12 -0400
Subject: [PATCH 449/585] add files to .gitignore after move to package

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

diff --git a/src/.gitignore b/src/.gitignore
index 8294a204c7..4c1cf49b3b 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -173,6 +173,10 @@
 /pair_tdpd.cpp
 /pair_tdpd.h
 
+/compute_grid.cpp
+/compute_grid.h
+/compute_grid_local.cpp
+/compute_grid_local.h
 /compute_sna_atom.cpp
 /compute_sna_atom.h
 /compute_snad_atom.cpp

From a9f3108f294586552277b2f21924a31d629f7bfd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 28 Jun 2022 08:39:20 -0400
Subject: [PATCH 450/585] whitespace

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

diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 771a30eb9f..497390f99a 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -228,8 +228,8 @@ void ComputeSNAGrid::compute_array()
         const double ztmp = xgrid[2];
 
         // currently, all grid points are type 1
-	// not clear what a better choice would be
-	
+        // not clear what a better choice would be
+
         const int itype = 1;
         int ielem = 0;
         if (chemflag) ielem = map[itype];

From 9bc1968e366edcb910878badac10dadb6ad5b9f4 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 08:51:07 -0600
Subject: [PATCH 451/585] Add missing grow to Kokkos unpack_exchange

---
 src/KOKKOS/atom_vec_angle_kokkos.cpp     | 3 +++
 src/KOKKOS/atom_vec_atomic_kokkos.cpp    | 2 ++
 src/KOKKOS/atom_vec_bond_kokkos.cpp      | 3 +++
 src/KOKKOS/atom_vec_charge_kokkos.cpp    | 2 ++
 src/KOKKOS/atom_vec_dpd_kokkos.cpp       | 2 ++
 src/KOKKOS/atom_vec_full_kokkos.cpp      | 3 +++
 src/KOKKOS/atom_vec_molecular_kokkos.cpp | 3 +++
 src/KOKKOS/atom_vec_sphere_kokkos.cpp    | 2 ++
 src/KOKKOS/atom_vec_spin_kokkos.cpp      | 2 ++
 9 files changed, 22 insertions(+)

diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index 18de4d46cb..dd37d1a838 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -1391,6 +1391,9 @@ int AtomVecAngleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int n
                                               int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,
                                               ExecutionSpace space) {
   const size_t elements = 17+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom;
+
+  while (nlocal + nrecv/elements >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecAngleKokkos_UnpackExchangeFunctor<LMPHostType>
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 891ebb51c2..0a78b42227 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -649,6 +649,8 @@ struct AtomVecAtomicKokkos_UnpackExchangeFunctor {
 /* ---------------------------------------------------------------------- */
 
 int AtomVecAtomicKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) {
+  while (nlocal + nrecv/11 >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecAtomicKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index 3655d894c9..ea70f15dcb 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -845,6 +845,9 @@ int AtomVecBondKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr
                                               int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,
                                               ExecutionSpace space) {
   const size_t elements = 16+atomKK->maxspecial+atomKK->bond_per_atom+atomKK->bond_per_atom;
+
+  while (nlocal + nrecv/elements >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecBondKokkos_UnpackExchangeFunctor<LMPHostType>
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 7de36ffd5d..3c0e1d46bb 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -774,6 +774,8 @@ struct AtomVecChargeKokkos_UnpackExchangeFunctor {
 int AtomVecChargeKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,
                                                 int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,
                                                 ExecutionSpace space) {
+  while (nlocal + nrecv/12 >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecChargeKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index cf7ad9d533..1b7ccd97d0 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -1505,6 +1505,8 @@ struct AtomVecDPDKokkos_UnpackExchangeFunctor {
 /* ---------------------------------------------------------------------- */
 
 int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) {
+  while (nlocal + nrecv/17 >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecDPDKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index b75c33e046..7322a75b11 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -1186,6 +1186,9 @@ int AtomVecFullKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr
                                               ExecutionSpace space) {
   const size_t elements = 20+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+
     5*atom->dihedral_per_atom + 5*atom->improper_per_atom;
+
+  while (nlocal + nrecv/elements >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecFullKokkos_UnpackExchangeFunctor<LMPHostType>
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index c4e75c1da7..123adedbdf 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -1594,6 +1594,9 @@ int AtomVecMolecularKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,i
                                                    ExecutionSpace space) {
   const size_t elements = 19+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+
     5*atom->dihedral_per_atom + 5*atom->improper_per_atom;
+
+  while (nlocal + nrecv/elements >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecMolecularKokkos_UnpackExchangeFunctor<LMPHostType>
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 0b722e8563..206d6c832c 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -2341,6 +2341,8 @@ struct AtomVecSphereKokkos_UnpackExchangeFunctor {
 /* ---------------------------------------------------------------------- */
 
 int AtomVecSphereKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) {
+  while (nlocal + nrecv/16 >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecSphereKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);
diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp
index 039c08f31c..7722241756 100644
--- a/src/KOKKOS/atom_vec_spin_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp
@@ -863,6 +863,8 @@ struct AtomVecSpinKokkos_UnpackExchangeFunctor {
 int AtomVecSpinKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,
                                                 int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,
                                                 ExecutionSpace space) {
+  while (nlocal + nrecv/15 >= nmax) grow(0);
+
   if(space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecSpinKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);

From 192c80826b0597a6021a0dbcb6998a285964456d Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 08:51:23 -0600
Subject: [PATCH 452/585] Fix small memory leak in SNAP

---
 src/ML-SNAP/pair_snap.cpp | 7 ++-----
 1 file changed, 2 insertions(+), 5 deletions(-)

diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp
index 07a8237ab5..7c6e0a8b5d 100644
--- a/src/ML-SNAP/pair_snap.cpp
+++ b/src/ML-SNAP/pair_snap.cpp
@@ -63,11 +63,8 @@ PairSNAP::~PairSNAP()
   memory->destroy(radelem);
   memory->destroy(wjelem);
   memory->destroy(coeffelem);
-
-  if (switchinnerflag) {
-    memory->destroy(sinnerelem);
-    memory->destroy(dinnerelem);
-  }
+  memory->destroy(sinnerelem);
+  memory->destroy(dinnerelem);
 
   memory->destroy(beta);
   memory->destroy(bispectrum);

From f497afa7638f4af4f33086bf9b01a2f295284f6a Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 08:51:42 -0600
Subject: [PATCH 453/585] Small tweaks

---
 src/KOKKOS/min_kokkos.cpp    | 8 ++++++--
 src/KOKKOS/verlet_kokkos.cpp | 5 -----
 2 files changed, 6 insertions(+), 7 deletions(-)

diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index 8dc7b68287..7fe690c823 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -79,6 +79,8 @@ void MinKokkos::setup(int flag)
   }
   update->setupflag = 1;
 
+  lmp->kokkos->auto_sync = 1;
+
   // setup extra global dof due to fixes
   // cannot be done in init() b/c update init() is before modify init()
 
@@ -170,7 +172,7 @@ void MinKokkos::setup(int flag)
   }
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atomKK->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) {
       atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
       force->bond->compute(eflag,vflag);
@@ -242,6 +244,8 @@ void MinKokkos::setup_minimal(int flag)
   // acquire ghosts
   // build neighbor lists
 
+  lmp->kokkos->auto_sync = 1;
+
   if (flag) {
     modify->setup_pre_exchange();
     if (triclinic) domain->x2lamda(atom->nlocal);
@@ -277,7 +281,7 @@ void MinKokkos::setup_minimal(int flag)
   }
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atomKK->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) {
       atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
       force->bond->compute(eflag,vflag);
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index 1816415b47..573a6118b9 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -282,8 +282,6 @@ void VerletKokkos::run(int n)
   f_merge_copy = DAT::t_f_array("VerletKokkos::f_merge_copy",atomKK->k_f.extent(0));
 
   atomKK->sync(Device,ALL_MASK);
-  //static double time = 0.0;
-  //Kokkos::Timer ktimer;
 
   timer->init_timeout();
   for (int i = 0; i < n; i++) {
@@ -297,10 +295,8 @@ void VerletKokkos::run(int n)
 
     // initial time integration
 
-    //ktimer.reset();
     timer->stamp();
     modify->initial_integrate(vflag);
-    //time += ktimer.seconds();
     if (n_post_integrate) modify->post_integrate();
     timer->stamp(Timer::MODIFY);
 
@@ -445,7 +441,6 @@ void VerletKokkos::run(int n)
     if (pair_compute_flag) {
       atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
       atomKK->sync(force->pair->execution_space,~(~force->pair->datamask_read|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
-      Kokkos::Timer ktimer;
       force->pair->compute(eflag,vflag);
       atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
       atomKK->modified(force->pair->execution_space,~(~force->pair->datamask_modify|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));

From a279ab38603e5c12e5c5cceb64ee856515f66491 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 11:32:48 -0600
Subject: [PATCH 454/585] Prevent view bounds error when a proc has no atoms

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

diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 5be91fed4a..a1f8fcbf48 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -153,6 +153,9 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
   int nall = nlocal;
   if (GHOST)
     nall += atom->nghost;
+
+  if (nall == 0) return;
+
   list->grow(nall);
 
   NeighborKokkosExecute<DeviceType>

From ae1a33aa5afd455b798179e5ab3c3044518acc36 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 28 Jun 2022 13:36:49 -0400
Subject: [PATCH 455/585] update unit test

---
 unittest/cplusplus/test_lammps_class.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/unittest/cplusplus/test_lammps_class.cpp b/unittest/cplusplus/test_lammps_class.cpp
index d25bf43656..64ce1eefb1 100644
--- a/unittest/cplusplus/test_lammps_class.cpp
+++ b/unittest/cplusplus/test_lammps_class.cpp
@@ -83,8 +83,8 @@ TEST_F(LAMMPS_plain, InitMembers)
 
     EXPECT_STREQ(lmp->exename, "LAMMPS_test");
     EXPECT_EQ(lmp->num_package, 0);
-    EXPECT_EQ(lmp->clientserver, 0);
 
+    EXPECT_EQ(lmp->mdicomm, nullptr);
     EXPECT_EQ(lmp->kokkos, nullptr);
     EXPECT_EQ(lmp->atomKK, nullptr);
     EXPECT_EQ(lmp->memoryKK, nullptr);
@@ -218,8 +218,8 @@ TEST_F(LAMMPS_omp, InitMembers)
 
     EXPECT_STREQ(lmp->exename, "LAMMPS_test");
     EXPECT_EQ(lmp->num_package, 1);
-    EXPECT_EQ(lmp->clientserver, 0);
 
+    EXPECT_EQ(lmp->mdicomm, nullptr);
     EXPECT_EQ(lmp->kokkos, nullptr);
     EXPECT_EQ(lmp->atomKK, nullptr);
     EXPECT_EQ(lmp->memoryKK, nullptr);
@@ -302,12 +302,12 @@ TEST_F(LAMMPS_kokkos, InitMembers)
 
     EXPECT_STREQ(lmp->exename, "LAMMPS_test");
     EXPECT_EQ(lmp->num_package, 0);
-    EXPECT_EQ(lmp->clientserver, 0);
 
     if (Info::has_accelerator_feature("KOKKOS", "api", "openmp"))
         EXPECT_EQ(lmp->comm->nthreads, 2);
     else
         EXPECT_EQ(lmp->comm->nthreads, 1);
+    EXPECT_EQ(lmp->mdicomm, nullptr);
     EXPECT_NE(lmp->kokkos, nullptr);
     EXPECT_NE(lmp->atomKK, nullptr);
     EXPECT_NE(lmp->memoryKK, nullptr);

From 7aabbba7fffaa7215ca621b3098725c34dfc770e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 28 Jun 2022 13:37:33 -0400
Subject: [PATCH 456/585] whitespace

---
 doc/src/fix_mdi_qm.rst  |  2 +-
 src/MDI/fix_mdi_qm.cpp  | 22 +++++++++++-----------
 src/MDI/mdi_command.cpp |  4 ++--
 src/MDI/mdi_engine.cpp  |  4 ++--
 4 files changed, 16 insertions(+), 16 deletions(-)

diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
index a00f6e2edc..a6c2b6c744 100644
--- a/doc/src/fix_mdi_qm.rst
+++ b/doc/src/fix_mdi_qm.rst
@@ -141,7 +141,7 @@ directory.  See its README file for more details.
 (1) To run an ab initio MD (AIMD) dynamics simulation, or an energy
 minimization with QM forces, or a multi-replica NEB calculation, use
 *add yes* and *every 1* (the defaults).  This is so that every time
-LAMMPS needs energy and forces, the QM code will be invoked.  
+LAMMPS needs energy and forces, the QM code will be invoked.
 
 Both LAMMPS and the QM code should define the same system (simulation
 box, atoms and their types) in their respective input scripts.  Note
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index 1c725a0871..db1c59ada9 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -33,7 +33,7 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   // check requirements for LAMMPS to work with MDI as an engine
 
-  if (atom->tag_enable == 0) 
+  if (atom->tag_enable == 0)
     error->all(FLERR, "Cannot use MDI engine without atom IDs");
   if (atom->natoms && atom->tag_consecutive() == 0)
     error->all(FLERR, "MDI engine requires consecutive atom IDs");
@@ -201,7 +201,7 @@ void FixMDIQM::init()
     // this fix makes one-time connection to engine
 
     if (connectflag) {
-      
+
       // if MDI's mdicomm not set, need to Accept_comm() with stand-alone engine
       // othewise are already connected to plugin engine
 
@@ -210,24 +210,24 @@ void FixMDIQM::init()
       if (mdicomm == MDI_COMM_NULL) {
         plugin = 0;
         MDI_Accept_communicator(&mdicomm);
-        if (mdicomm == MDI_COMM_NULL) 
+        if (mdicomm == MDI_COMM_NULL)
           error->all(FLERR, "MDI unable to connect to stand-alone engine");
 
       } else {
         plugin = 1;
         int method;
         MDI_Get_method(&method, mdicomm);
-        if (method != MDI_PLUGIN) 
+        if (method != MDI_PLUGIN)
           error->all(FLERR, "MDI internal error for plugin engine");
       }
- 
+
     // connection should have been already made by "mdi connect" command
     // only works for stand-alone engines
 
     } else {
       plugin = 0;
 
-      if (lmp->mdicomm == nullptr)  
+      if (lmp->mdicomm == nullptr)
         error->all(FLERR,"Fix mdi/qm is not connected to engine via mdi connect");
 
       int nbytes = sizeof(MDI_Comm);
@@ -424,7 +424,7 @@ void FixMDIQM::reallocate()
     bigint nsize = atom->natoms * 3;
     if (nsize > MAXSMALLINT)
       error->all(FLERR, "Natoms too large to use with fix mdi/qm");
-    
+
     maxbuf = static_cast<int> (atom->natoms);
     memory->destroy(ibuf1);
     memory->destroy(buf3);
@@ -447,10 +447,10 @@ void FixMDIQM::send_types()
 
   // use local atomID to index into ordered ibuf1
 
-  tagint *tag = atom->tag; 
+  tagint *tag = atom->tag;
   int *type = atom->type;
   int nlocal = atom->nlocal;
-  
+
   int index;
   for (int i = 0; i < nlocal; i++) {
     index = static_cast<int>(tag[i]) - 1;
@@ -476,10 +476,10 @@ void FixMDIQM::send_elements()
 
   // use local atomID to index into ordered ibuf1
 
-  tagint *tag = atom->tag; 
+  tagint *tag = atom->tag;
   int *type = atom->type;
   int nlocal = atom->nlocal;
-  
+
   int index;
   for (int i = 0; i < nlocal; i++) {
     index = static_cast<int>(tag[i]) - 1;
diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp
index 96ba839dfc..42d8b2691a 100644
--- a/src/MDI/mdi_command.cpp
+++ b/src/MDI/mdi_command.cpp
@@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
    mdi command: engine or plugin or connect or exit
    engine is used when LAMMPS is an MDI engine, to start listening for requests
    plugin is used when LAMMPS is an MDI driver to load a plugin library
-   connect and exit are used when LAMMPS is an MDI driver to 
+   connect and exit are used when LAMMPS is an MDI driver to
      (a) connect = setup comm with a stand-alone MDI engine
      (b) exit = terminate comm with a stand-alone MDI engine
 ---------------------------------------------------------------------- */
@@ -51,7 +51,7 @@ void MDICommand::command(int narg, char **arg)
 
     if (mdicomm == MDI_COMM_NULL) {
       MDI_Accept_communicator(&mdicomm);
-      if (mdicomm == MDI_COMM_NULL) 
+      if (mdicomm == MDI_COMM_NULL)
         error->all(FLERR, "MDI unable to connect to stand-alone engine");
     } else error->all(FLERR, "Cannot use mdi connect with plugin engine");
 
diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp
index 79bfbe097e..91774659ff 100644
--- a/src/MDI/mdi_engine.cpp
+++ b/src/MDI/mdi_engine.cpp
@@ -101,7 +101,7 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
     for (int i = 1; i < ntypes; i++)
       for (int j = i+1; j <= ntypes; j++) {
         if (elements[i] == 0 || elements[j] == 0) continue;
-        if (elements[i] == elements[j]) 
+        if (elements[i] == elements[j])
           error->all(FLERR,"MDI engine element cannot map to multiple types");
       }
   }
@@ -1227,7 +1227,7 @@ void MDIEngine::receive_elements()
         break;
       }
     }
-    if (itype > ntypes) 
+    if (itype > ntypes)
       error->all(FLERR,"MDI element not found in element list");
   }
 }

From 56cb2f3077a814a4035cdc7cf05175408e89e558 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 28 Jun 2022 13:44:41 -0400
Subject: [PATCH 457/585] update external library version and md5sum

---
 cmake/Modules/Packages/MDI.cmake | 4 ++--
 lib/mdi/Install.py               | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake
index 88859f0285..90188f91a8 100644
--- a/cmake/Modules/Packages/MDI.cmake
+++ b/cmake/Modules/Packages/MDI.cmake
@@ -8,8 +8,8 @@ option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an al
 
 if(DOWNLOAD_MDI)
   message(STATUS "MDI download requested - we will build our own")
-  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.3.2.tar.gz" CACHE STRING "URL for MDI tarball")
-  set(MDI_MD5 "836f5da400d8cff0f0e4435640f9454f" CACHE STRING "MD5 checksum for MDI tarball")
+  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.1.tar.gz" CACHE STRING "URL for MDI tarball")
+  set(MDI_MD5 "f9505fccd4c79301a619f6452dad4ad9" CACHE STRING "MD5 checksum for MDI tarball")
   mark_as_advanced(MDI_URL)
   mark_as_advanced(MDI_MD5)
   enable_language(C)
diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py
index 48d4952f9b..940a49555c 100644
--- a/lib/mdi/Install.py
+++ b/lib/mdi/Install.py
@@ -39,7 +39,7 @@ url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version
 
 # known checksums for different MDI versions. used to validate the download.
 checksums = { \
-              '1.3.2' : '836f5da400d8cff0f0e4435640f9454f', \
+              '1.4.1' : 'f9505fccd4c79301a619f6452dad4ad9', \
               }
 
 # print error message or help

From 03962ba0f4c73f88bbbb05279eeab7940c162be9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 28 Jun 2022 13:55:48 -0400
Subject: [PATCH 458/585] fix spelling in MDI docs

---
 doc/src/Howto_mdi.rst                       |  2 +-
 doc/src/Packages_details.rst                |  2 +-
 doc/src/fix_mdi_qm.rst                      | 14 +++++++-------
 doc/src/mdi.rst                             |  8 ++++----
 doc/utils/sphinx-config/false_positives.txt |  6 ++++++
 5 files changed, 19 insertions(+), 13 deletions(-)

diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst
index 578f98e61e..14bef1a546 100644
--- a/doc/src/Howto_mdi.rst
+++ b/doc/src/Howto_mdi.rst
@@ -72,7 +72,7 @@ either a stand-alone code or a plugin library.
 
 As explained on the `fix mdi/qm <fix_mdi_qm>` command doc page, it can
 be used to perform *ab initio* MD simulations or energy minimizations,
-or to evalute the quantum energy and forces for a series of
+or to evaluate the quantum energy and forces for a series of
 independent systems.  The examples/mdi directory has example input
 scripts for all of these use cases.
 
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 65bab0e5a2..59922bd939 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -1479,7 +1479,7 @@ the :doc:`Build extras <Build_extras>` page.
 * lib/mdi/README
 * :doc:`Howto MDI <Howto_mdi>`
 * :doc:`mdi <mdi>`
-* :doc:`fix mdi/aimd <fix_mdi_aimd>`
+* :doc:`fix mdi/qm <fix_mdi_qm>`
 * examples/PACKAGES/mdi
 
 ----------
diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
index a6c2b6c744..ca47db5e7a 100644
--- a/doc/src/fix_mdi_qm.rst
+++ b/doc/src/fix_mdi_qm.rst
@@ -57,9 +57,9 @@ explained below.
 
 These are example use cases for this fix, discussed further below:
 
-* perform an ab intitio MD (AIMD) simulation with quantum forces
-* perform an energy minimziation with quantum forces
-* perform a nudged elatic band (NEB) calculation with quantum forces
+* perform an ab initio MD (AIMD) simulation with quantum forces
+* perform an energy minimization with quantum forces
+* perform a nudged elastic band (NEB) calculation with quantum forces
 * perform a QM calculation for a series of independent systems which LAMMPS reads or generates
 
 The code coupling performed by this command is done via the `MDI
@@ -71,7 +71,7 @@ information about how LAMMPS can operate as either an MDI driver or
 engine.
 
 The examples/mdi directory contains input scripts using this fix in
-the various use cases dicussed below.  In each case, two instances of
+the various use cases discussed below.  In each case, two instances of
 LAMMPS are used, once as an MDI driver, once as an MDI engine
 (surrogate for a QM code).  The examples/mdi/README file explains how
 to launch two codes so that they communicate via the MDI library using
@@ -157,7 +157,7 @@ atom coordinates.  The engine code computes quantum forces on each
 atom and the total energy of the system and returns them to LAMMPS.
 
 Note that if the AIMD simulation is an NPT or NPH model, or the energy
-minimization includesf :doc:`fix box relax <fix_box_relaxq>` to
+minimization includes :doc:`fix box relax <fix_box_relax>` to
 equilibrate the box size/shape, then LAMMPS computes a pressure.  This
 means the *virial* keyword should be set to *yes* so that the QM
 contribution to the pressure can be included.
@@ -172,7 +172,7 @@ atom coordinates and QM forces to a file.  Likewise the QM energy and
 virial could be output with the :doc:`thermo_style custom
 <thermo_style>` command.
 
-(3) To do a QM evaulation of energy and forces for a series of *N*
+(3) To do a QM evaluation of energy and forces for a series of *N*
 independent systems (simulation box and atoms), use *add no* and
 *every 1*.  Write a LAMMPS input script which loops over the *N*
 systems.  See the :doc:`Howto multiple <Howto_multiple>` doc page for
@@ -180,7 +180,7 @@ details on looping and removing old systems.  The series of systems
 could be initialized by reading them from data files with
 :doc:`read_data <read_data>` commands.  Or, for example, by using the
 :doc:`lattice <lattice>` , :doc:`create_atoms <create_atoms>`,
-:doc:`delete_atoms <deletea_atoms>`, and/or :doc:`displace_atoms
+:doc:`delete_atoms <delete_atoms>`, and/or :doc:`displace_atoms
 random <displace_atoms>` commands to generate a series of different
 systems.  At the end of the loop perform :doc:`run 0 <run>` and
 :doc:`write_dump <write_dump>` commands to invoke the QM code and
diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst
index 2591b3ea16..b5ee0098bd 100644
--- a/doc/src/mdi.rst
+++ b/doc/src/mdi.rst
@@ -326,15 +326,15 @@ able to initiate and terminate the connection to the engine code.
 The only current MDI driver command in LAMMPS is the :doc:`fix mdi/qm
 <fix_mdi_qm>` command.  If it is only used once in an input script
 then it can initiate and terminate the connection.  But if it is being
-issuedd multiple times, e.g. in a loop that issues a :doc:`clear
-<clear>` command, then it cannot initiate/terminate the connection
+issued multiple times, e.g. in a loop that issues a :doc:`clear
+<clear>` command, then it cannot initiate or terminate the connection
 multiple times.  Instead, the *mdi connect* and *mdi exit* commands
-should be used outside the loop to intiate/terminate the connection.
+should be used outside the loop to initiate or terminate the connection.
 
 See the examples/mdi/in.series.driver script for an example of how
 this is done.  The LOOP in that script is reading a series of data
 file configurations and passing them to an MDI engine (e.g. quantum
-code) for enery and force evaluation.  A *clear* command inside the
+code) for energy and force evaluation.  A *clear* command inside the
 loop wipes out the current system so a new one can be defined.  This
 operation also destroys all fixes.  So the :doc:`fix mdi/qm
 <fix_mdi_qm>` command is issued once per loop iteration.  Note that it
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index abc6b47ccd..77a1da6643 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -3679,13 +3679,19 @@ vx
 Vx
 vxcm
 vxmu
+vxx
+vxy
+vxz
 vy
 Vy
 vycm
+vyy
+vyz
 vz
 Vz
 vzcm
 vzi
+vzz
 Waals
 Wadley
 wallstyle

From 56e120702403425e6fcfc93714e426725ef24d5a Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 12:03:34 -0600
Subject: [PATCH 459/585] Add missing GPU <--> CPU data transfer in minimize
 Kokkos

---
 src/KOKKOS/min_cg_kokkos.cpp         |  2 ++
 src/KOKKOS/min_kokkos.cpp            |  3 +++
 src/KOKKOS/min_linesearch_kokkos.cpp | 11 ++++++-----
 src/KOKKOS/pair_snap_kokkos_impl.h   |  2 +-
 src/KOKKOS/pair_zbl_kokkos.cpp       |  5 +++--
 5 files changed, 15 insertions(+), 8 deletions(-)

diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp
index 32f97437c7..53c4031f9b 100644
--- a/src/KOKKOS/min_cg_kokkos.cpp
+++ b/src/KOKKOS/min_cg_kokkos.cpp
@@ -49,6 +49,8 @@ int MinCGKokkos::iterate(int maxiter)
   fix_minimize_kk->k_vectors.sync<LMPDeviceType>();
   fix_minimize_kk->k_vectors.modify<LMPDeviceType>();
 
+  atomKK->sync(Device,F_MASK);
+
   // nlimit = max # of CG iterations before restarting
   // set to ndoftotal unless too big
 
diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index 7fe690c823..9aebd80d2e 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -580,6 +580,7 @@ void MinKokkos::force_clear()
 
 double MinKokkos::fnorm_sqr()
 {
+  atomKK->sync(Device,F_MASK);
 
   double local_norm2_sqr = 0.0;
   {
@@ -608,6 +609,7 @@ double MinKokkos::fnorm_sqr()
 
 double MinKokkos::fnorm_inf()
 {
+  atomKK->sync(Device,F_MASK);
 
   double local_norm_inf = 0.0;
   {
@@ -636,6 +638,7 @@ double MinKokkos::fnorm_inf()
 
 double MinKokkos::fnorm_max()
 {
+  atomKK->sync(Device,F_MASK);
 
   double local_norm_max = 0.0;
   {
diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp
index 2fad14f3b4..cb97a34e50 100644
--- a/src/KOKKOS/min_linesearch_kokkos.cpp
+++ b/src/KOKKOS/min_linesearch_kokkos.cpp
@@ -111,9 +111,6 @@ void MinLineSearchKokkos::reset_vectors()
   x0 = fix_minimize_kk->request_vector_kokkos(0);
   g = fix_minimize_kk->request_vector_kokkos(1);
   h = fix_minimize_kk->request_vector_kokkos(2);
-
-  auto h_fvec = Kokkos::create_mirror_view(fvec);
-  Kokkos::deep_copy(h_fvec,fvec);
 }
 
 /* ----------------------------------------------------------------------
@@ -181,6 +178,8 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha)
   fix_minimize_kk->k_vectors.sync<LMPDeviceType>();
   fix_minimize_kk->k_vectors.modify<LMPDeviceType>();
 
+  atomKK->sync(Device,X_MASK|F_MASK);
+
   // fdothall = projection of search dir along downhill gradient
   // if search direction is not downhill, exit with error
 
@@ -364,8 +363,8 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag)
   // reset to starting point
 
   if (nextra_global) modify->min_step(0.0,hextra);
-  atomKK->k_x.clear_sync_state(); // ignore if host positions since device
-                                  //  positions will be reset below
+  atomKK->k_x.clear_sync_state(); // ignore if host positions modified since 
+                                  //  device positions will be reset below
   {
     // local variables for lambda capture
 
@@ -409,6 +408,8 @@ double MinLineSearchKokkos::compute_dir_deriv(double &ff)
   double dot[2],dotall[2];
   double fh;
 
+  atomKK->sync(Device,F_MASK);
+
   // compute new fh, alpha, delfh
 
   s_double2 sdot;
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 0656a1f9ee..d36497964e 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -139,7 +139,7 @@ template<class DeviceType, typename real_type, int vector_length>
 void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in, int vflag_in)
 {
   if (host_flag) {
-    atomKK->sync(Host,X_MASK|TYPE_MASK);
+    atomKK->sync(Host,X_MASK|F_MASK|TYPE_MASK);
     PairSNAP::compute(eflag_in,vflag_in);
     atomKK->modified(Host,F_MASK);
     return;
diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp
index 316c583717..e881196e5e 100644
--- a/src/KOKKOS/pair_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_zbl_kokkos.cpp
@@ -126,8 +126,6 @@ void PairZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
 
   atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
@@ -177,6 +175,9 @@ void PairZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
 
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
 }
 
 template<class DeviceType>

From 373c719f4f7821d5a7a5da3fb092a97794dbd9f8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 28 Jun 2022 15:22:54 -0400
Subject: [PATCH 460/585] make compilation settings consistent with CMake

---
 lib/mdi/Install.py   | 6 +++---
 lib/mdi/Makefile.g++ | 2 +-
 lib/mdi/Makefile.gcc | 2 +-
 lib/mdi/Makefile.icc | 2 +-
 lib/mdi/Makefile.mpi | 2 +-
 5 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py
index 940a49555c..5452853b82 100644
--- a/lib/mdi/Install.py
+++ b/lib/mdi/Install.py
@@ -177,7 +177,7 @@ try:
 except:
   n_cpus = 1
 
-print("Building lib%s.so ..." % lib)
+print("Building lib%s.a ..." % lib)
 cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus
 txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT)
 print(txt.decode('UTF-8'))
@@ -201,10 +201,10 @@ makefile_lammps.write(str(rpath_option) + "\n")
 makefile_lammps.close()
 
 
-shared_files = glob.glob( os.path.join( homepath, "liblink", "lib%s.so*" % lib) )
+shared_files = glob.glob( os.path.join( homepath, "liblink", "lib%s.a" % lib) )
 if len(shared_files) > 0:
   print("Build was successful")
 else:
-  error("Build of lib/%s/lib%s.so was NOT successful" % (lib,lib))
+  error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
 if has_extramake and not os.path.exists("Makefile.lammps"):
   print("lib/%s/Makefile.lammps was NOT created" % lib)
diff --git a/lib/mdi/Makefile.g++ b/lib/mdi/Makefile.g++
index 15cc9c3a3b..41300f9992 100644
--- a/lib/mdi/Makefile.g++
+++ b/lib/mdi/Makefile.g++
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -Dlanguage=CXX -D CMAKE_C_COMPILER=gcc -D CMAKE_CXX_COMPILER=g++ ../MDI_Library; make
+	cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=gcc -D CMAKE_CXX_COMPILER=g++ ../MDI_Library; make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------
diff --git a/lib/mdi/Makefile.gcc b/lib/mdi/Makefile.gcc
index a67209202b..023c0e20df 100644
--- a/lib/mdi/Makefile.gcc
+++ b/lib/mdi/Makefile.gcc
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=gcc ../MDI_Library; make
+	cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=gcc ../MDI_Library; make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------
diff --git a/lib/mdi/Makefile.icc b/lib/mdi/Makefile.icc
index eac6ba087f..8c5049561b 100644
--- a/lib/mdi/Makefile.icc
+++ b/lib/mdi/Makefile.icc
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icc ../MDI_Library; make
+	cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc ../MDI_Library; make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------
diff --git a/lib/mdi/Makefile.mpi b/lib/mdi/Makefile.mpi
index 0a40520c95..ce40bc9d4d 100644
--- a/lib/mdi/Makefile.mpi
+++ b/lib/mdi/Makefile.mpi
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make
+	cd build; cmake -Dlibtype=STATIC  -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------

From 6549ba16bf49625ffa54d8a1be19077642660052 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 28 Jun 2022 13:35:49 -0600
Subject: [PATCH 461/585] debugging of dipole iterations

---
 examples/amoeba/in.water_box.amoeba |  4 ++--
 examples/amoeba/in.water_box.hippo  |  4 ++--
 src/AMOEBA/amoeba_induce.cpp        |  8 +++++++
 src/AMOEBA/pair_amoeba.cpp          | 35 ++++++++++++++++++++++++++++-
 4 files changed, 46 insertions(+), 5 deletions(-)

diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 9c46f9d5c8..be21af5f9a 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -43,5 +43,5 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
+thermo          1
+run             5
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index ec1cc1cc78..03d8118eb4 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -43,5 +43,5 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
+thermo          1
+run             5
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 884ba71edf..ec9cd1f1d3 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -25,6 +25,10 @@
 #include "memory.h"
 #include "error.h"
 
+// DEBUG
+
+#include "update.h"
+
 #include <cmath>
 #include <cstring>
 
@@ -381,6 +385,10 @@ void PairAmoeba::induce()
       }
     }
 
+    // DEBUG
+
+    printf("CG iteration count = %d\n",iter);
+
     // terminate the calculation if dipoles failed to converge
     // NOTE: could make this an error
 
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 1c17e3b2ae..afd134d8e6 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -1756,7 +1756,10 @@ void PairAmoeba::precond_neigh()
   choose(USOLV);
 
   //double off = sqrt(off2);
+  //if (comm->me == 0) printf("PCN off %g off2 %g\n",off,off2);
   //off2 = (off + neighbor->skin) * (off + neighbor->skin);
+  //if (comm->me == 0) 
+  // printf("PCNnew off %g off2 %g skin %g\n",sqrt(off2),off2,neighbor->skin);
 
   // atoms and neighbor list
 
@@ -1770,6 +1773,13 @@ void PairAmoeba::precond_neigh()
   // store all induce neighs of owned atoms within shorter cutoff
   // scan longer-cutoff neighbor list of I
 
+
+  // DEBUG
+
+  int *ncount;
+  memory->create(ncount,atom->nlocal,"amoeba:ncount");
+  for (int i = 0; i < atom->nlocal; i++) ncount[i] = 0;
+
   ipage_precond->reset();
 
   for (ii = 0; ii < inum; ii++) {
@@ -1793,15 +1803,38 @@ void PairAmoeba::precond_neigh()
       delz = ztmp - x[j][2];
       rsq = delx*delx + dely*dely + delz*delz;
 
-      if (rsq < off2) neighptr[n++] = jlist[jj];
+      if (rsq < off2) {
+        neighptr[n++] = jlist[jj];
+
+        // DEBUG
+
+        int jcount = atom->map(atom->tag[j]);
+        ncount[jcount]++;
+      }
     }
 
     firstneigh_precond[i] = neighptr;
     numneigh_precond[i] = n;
     ipage_precond->vgot(n);
+
+    // DEBUG
+
+    ncount[i] += n;
   }
+
+  // DEBUG
+
+  if (update->ntimestep == 0) {
+    for (int i = 1; i <= atom->nlocal; i++) {
+      int ilocal = atom->map(i);
+      printf("PRECOND id %d ilocal %d numneigh %d\n",i,ilocal,ncount[ilocal]);
+    }
+  }
+
+  memory->destroy(ncount);
 }
 
+
 /* ----------------------------------------------------------------------
    allocate Vdwl arrays
    note that n_amclass = # of classes in Tinker PRM file

From 1fe7fdc7d6ffa2dc8c7108b1cca270c4f39728d4 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 15:04:10 -0600
Subject: [PATCH 462/585] Add more missing Kokkos data movement

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

diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index 9aebd80d2e..a590409c49 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -499,6 +499,7 @@ double MinKokkos::energy_force(int resetflag)
   if (force->newton) {
     comm->reverse_comm();
     timer->stamp(Timer::COMM);
+    atomKK->sync(Device,F_MASK);
   }
 
   // update per-atom minimization variables stored by pair styles
@@ -571,7 +572,7 @@ void MinKokkos::force_clear()
       }
     });
   }
-  atomKK->modified(Device,F_MASK);
+  atomKK->modified(Device,F_MASK|TORQUE_MASK);
 }
 
 /* ----------------------------------------------------------------------

From ae235b1ef5a59da3bb5f4e2a83f40ab8072a0598 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 28 Jun 2022 16:19:06 -0600
Subject: [PATCH 463/585] Boolean expression corner case

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

diff --git a/src/variable.cpp b/src/variable.cpp
index 7392379017..bcb42f0599 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4775,7 +4775,7 @@ double Variable::evaluate_boolean(char *str)
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == EQ) {
           if (flag1 != flag2)
-            error->all(FLERR,"Invalid Boolean syntax in if command");
+            error->all(FLERR,"If command boolean comparing string to number");
           if (flag2 == 0) {
             if (value1 == value2) argstack[nargstack].value = 1.0;
             else argstack[nargstack].value = 0.0;
@@ -4845,6 +4845,10 @@ double Variable::evaluate_boolean(char *str)
 
   if (nopstack) error->all(FLERR,"Invalid Boolean syntax in if command");
   if (nargstack != 1) error->all(FLERR,"Invalid Boolean syntax in if command");
+
+  // if flag == 1, Boolean expression was a single string with no operator
+
+  if (argstack[0].flag == 1) return 0.0;
   return argstack[0].value;
 }
 

From 4a2182ae84a64e8c29b763f1afc75549470f326b Mon Sep 17 00:00:00 2001
From: jkelowitt <58435724+jkelowitt@users.noreply.github.com>
Date: Tue, 28 Jun 2022 16:22:25 -0600
Subject: [PATCH 464/585] Rename threebody_on to threebody_flag

---
 src/MANYBODY/pair_sw.cpp   |  8 ++++----
 src/MANYBODY/pair_sw.h     | 10 +++++-----
 src/OPENMP/pair_sw_omp.cpp |  2 +-
 3 files changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 9188b98ae9..0564f9be2b 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -159,7 +159,7 @@ void PairSW::compute(int eflag, int vflag)
       if (evflag) ev_tally(i,j,nlocal,newton_pair,
                            evdwl,0.0,fpair,delx,dely,delz);
     }
-    if (threebody_on) {
+    if (threebody_flag) {
       jnumm1 = numshort - 1;
       
       for (jj = 0; jj < jnumm1; jj++) {
@@ -233,7 +233,7 @@ void PairSW::allocate()
 void PairSW::settings(int narg, char ** arg)
 {
   // Default
-  threebody_on = true;
+  threebody_flag = true;
 
   int iarg = 0;
 
@@ -241,10 +241,10 @@ void PairSW::settings(int narg, char ** arg)
     if (strcmp(arg[iarg],"threebody") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command");
       if (strcmp(arg[iarg+1], "on") == 0) {
-          threebody_on = true;
+          threebody_flag = true;
           one_coeff = 1;
       } else if (strcmp(arg[iarg+1], "off") == 0) {
-          threebody_on = false;
+          threebody_flag = false;
           one_coeff = 0;  // Allow for multiple pair_coeff's
       } else error->all(FLERR,"Illegal pair_style command");
       iarg += 2;
diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index 34fbfa4a4a..76d1bbc202 100644
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -48,11 +48,11 @@ class PairSW : public Pair {
   };
 
  protected:
-  double cutmax;      // max cutoff for all elements
-  Param *params;      // parameter set for an I-J-K interaction
-  int maxshort;       // size of short neighbor list array
-  int *neighshort;    // short neighbor list array
-  bool threebody_on;  // whether to run threebody loop
+  double cutmax;          // max cutoff for all elements
+  Param *params;          // parameter set for an I-J-K interaction
+  int maxshort;           // size of short neighbor list array
+  int *neighshort;        // short neighbor list array
+  bool threebody_flag;    // whether to run threebody loop
 
   void settings(int, char **) override;
   virtual void allocate();
diff --git a/src/OPENMP/pair_sw_omp.cpp b/src/OPENMP/pair_sw_omp.cpp
index 32df823e31..a1c0bec34c 100644
--- a/src/OPENMP/pair_sw_omp.cpp
+++ b/src/OPENMP/pair_sw_omp.cpp
@@ -156,7 +156,7 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
       if (EVFLAG) ev_tally_thr(this,i,j,nlocal,/* newton_pair */ 1,
                                evdwl,0.0,fpair,delx,dely,delz,thr);
     }
-    if (threebody_on) {
+    if (threebody_flag) {
       jnumm1 = numshort - 1;
     
       for (jj = 0; jj < jnumm1; jj++) {

From e8c2dcc693f1f0a46a02dd989de2e35e56cd5119 Mon Sep 17 00:00:00 2001
From: jkelowitt <58435724+jkelowitt@users.noreply.github.com>
Date: Tue, 28 Jun 2022 16:25:35 -0600
Subject: [PATCH 465/585] Fix doc example and doc note.

---
 doc/src/pair_sw.rst | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index a249856371..4f51be7a6a 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -49,8 +49,9 @@ Examples
    pair_coeff * * tmd.sw.mod Mo S S
 
    pair_style hybrid sw sw threebody off
-   pair_coeff * * mW_xL.sw mW NULL
-   pair_coeff * 2 mW_xL.sw mW xL
+   pair_coeff * * sw 1 mW_xL.sw mW NULL
+   pair_coeff 1 2 sw 2 mW_xL.sw mW xL
+   pair_coeff 2 2 sw 2 mW_xL.sw mW xL
 
 Description
 """""""""""
@@ -154,7 +155,7 @@ potentials.
 
 .. note::
 
-   When the *threebody on* keyword is used, multiple pair_coeff commands may 
+   When the *threebody off* keyword is used, multiple pair_coeff commands may 
    be used to specific the pairs of atoms which don't require three-body term.
    In these cases, the first 2 arguments are not required to be \* \*.
 

From e4e9b2e49ada676f19ffc63f962e4fbaa10ef940 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 28 Jun 2022 16:37:04 -0600
Subject: [PATCH 466/585] more consistency checks

---
 doc/src/if.rst   | 32 ++++++++++++++++++++------------
 src/variable.cpp | 31 ++++++++++++++++++++-----------
 2 files changed, 40 insertions(+), 23 deletions(-)

diff --git a/doc/src/if.rst b/doc/src/if.rst
index 08ec6f2c3e..2125e2f9a9 100644
--- a/doc/src/if.rst
+++ b/doc/src/if.rst
@@ -156,27 +156,28 @@ and Boolean operators:
 Each A and B is a number or string or a variable reference like $a or
 ${abc}, or A or B can be another Boolean expression.
 
-If a variable is used it can produce a number when evaluated, like an
-:doc:`equal-style variable <variable>`.  Or it can produce a string,
-like an :doc:`index-style variable <variable>`.  For an individual
-Boolean operator, A and B must both be numbers or must both be
-strings.  You cannot compare a number to a string.
+Note that all variables used will be substituted for before the
+Boolean expression in evaluated.  A variable can produce a number,
+like an :doc:`equal-style variable <variable>`.  Or it can produce a
+string, like an :doc:`index-style variable <variable>`.
+
+The Boolean operators "==" and "!=" can operate on a pair or strings
+or numbers.  They cannot compare a number to a string.  All the other
+Boolean operations can only operate on numbers.
 
 Expressions are evaluated left to right and have the usual C-style
 precedence: the unary logical NOT operator "!" has the highest
 precedence, the 4 relational operators "<", "<=", ">", and ">=" are
 next; the two remaining relational operators "==" and "!=" are next;
 then the logical AND operator "&&"; and finally the logical OR
-operator "\|\|" and logical XOR (exclusive or) operator "\|\^" have the
-lowest precedence.  Parenthesis can be used to group one or more
+operator "\|\|" and logical XOR (exclusive or) operator "\|\^" have
+the lowest precedence.  Parenthesis can be used to group one or more
 portions of an expression and/or enforce a different order of
 evaluation than what would occur with the default precedence.
 
 When the 6 relational operators (first 6 in list above) compare 2
 numbers, they return either a 1.0 or 0.0 depending on whether the
-relationship between A and B is TRUE or FALSE.  When the 6 relational
-operators compare 2 strings, they also return a 1.0 or 0.0 for TRUE or
-FALSE, but the comparison is done by the C function strcmp().
+relationship between A and B is TRUE or FALSE.
 
 When the 3 logical operators (last 3 in list above) compare 2 numbers,
 they also return either a 1.0 or 0.0 depending on whether the
@@ -190,8 +191,15 @@ returns 1.0 if its argument is 0.0, else it returns 0.0.  The 3
 logical operators can only be used to operate on numbers, not on
 strings.
 
-The overall Boolean expression produces a TRUE result if the result is
-non-zero.  If the result is zero, the expression result is FALSE.
+The overall Boolean expression produces a TRUE result if the numeric
+result is non-zero.  If the result is zero, the expression result is
+FALSE.
+
+.. note::
+
+   If the Boolean expression is a single numeric value with no Boolean
+   operators, it will be FALSE if the value = 0.0, otherwise TRUE.  If the
+   Boolean expression is a single string, it will always be FALSE.
 
 ----------
 
diff --git a/src/variable.cpp b/src/variable.cpp
index bcb42f0599..9afc4d5c6a 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4770,12 +4770,14 @@ double Variable::evaluate_boolean(char *str)
         }
 
         if (opprevious == NOT) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag2) 
+            error->all(FLERR,"If command boolean not cannot operate on string");
           if (value2 == 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
+
         } else if (opprevious == EQ) {
           if (flag1 != flag2)
-            error->all(FLERR,"If command boolean comparing string to number");
+            error->all(FLERR,"If command boolean is comparing string to number");
           if (flag2 == 0) {
             if (value1 == value2) argstack[nargstack].value = 1.0;
             else argstack[nargstack].value = 0.0;
@@ -4787,7 +4789,7 @@ double Variable::evaluate_boolean(char *str)
           }
         } else if (opprevious == NE) {
           if (flag1 != flag2)
-            error->all(FLERR,"Invalid Boolean syntax in if command");
+            error->all(FLERR,"If command boolean is comparing string to number");
           if (flag2 == 0) {
             if (value1 != value2) argstack[nargstack].value = 1.0;
             else argstack[nargstack].value = 0.0;
@@ -4797,32 +4799,39 @@ double Variable::evaluate_boolean(char *str)
             delete[] str1;
             delete[] str2;
           }
+
         } else if (opprevious == LT) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
-          if (value1 < value2) argstack[nargstack].value = 1.0;
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == LE) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 <= value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == GT) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 > value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == GE) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 >= value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == AND) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 != 0.0 && value2 != 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == OR) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 != 0.0 || value2 != 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == XOR) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if ((value1 == 0.0 && value2 != 0.0) ||
               (value1 != 0.0 && value2 == 0.0))
             argstack[nargstack].value = 1.0;

From 1dc71ef3e344beee9aa861babc9c21d237e23313 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 28 Jun 2022 16:38:51 -0600
Subject: [PATCH 467/585] better error strings

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

diff --git a/src/variable.cpp b/src/variable.cpp
index 9afc4d5c6a..502d4d3312 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4819,6 +4819,7 @@ double Variable::evaluate_boolean(char *str)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 >= value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
+
         } else if (opprevious == AND) {
           if (flag1 || flag2) 
             error->all(FLERR,"If command boolean can only operate on numbers");

From 4db7f91c4805b472bde3205ea012cb78a3a36d75 Mon Sep 17 00:00:00 2001
From: jkelowitt <58435724+jkelowitt@users.noreply.github.com>
Date: Tue, 28 Jun 2022 16:52:57 -0600
Subject: [PATCH 468/585] Use utils::logical() to parse arguments.

---
 src/MANYBODY/pair_sw.cpp |  9 ++-------
 src/MANYBODY/pair_sw.h   | 10 +++++-----
 2 files changed, 7 insertions(+), 12 deletions(-)

diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 0564f9be2b..4d6080c146 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -240,13 +240,8 @@ void PairSW::settings(int narg, char ** arg)
   while (iarg < narg) {
     if (strcmp(arg[iarg],"threebody") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command");
-      if (strcmp(arg[iarg+1], "on") == 0) {
-          threebody_flag = true;
-          one_coeff = 1;
-      } else if (strcmp(arg[iarg+1], "off") == 0) {
-          threebody_flag = false;
-          one_coeff = 0;  // Allow for multiple pair_coeff's
-      } else error->all(FLERR,"Illegal pair_style command");
+      threebody_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      one_coeff = threebody_flag;
       iarg += 2;
     } else error->all(FLERR,"Illegal pair_style command");
   }
diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index 76d1bbc202..40d3568fb4 100644
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -48,11 +48,11 @@ class PairSW : public Pair {
   };
 
  protected:
-  double cutmax;          // max cutoff for all elements
-  Param *params;          // parameter set for an I-J-K interaction
-  int maxshort;           // size of short neighbor list array
-  int *neighshort;        // short neighbor list array
-  bool threebody_flag;    // whether to run threebody loop
+  double cutmax;         // max cutoff for all elements
+  Param *params;         // parameter set for an I-J-K interaction
+  int maxshort;          // size of short neighbor list array
+  int *neighshort;       // short neighbor list array
+  int threebody_flag;    // whether to run threebody loop
 
   void settings(int, char **) override;
   virtual void allocate();

From 9a05cd3e983ef33edfdfba6a625872f13472ede7 Mon Sep 17 00:00:00 2001
From: jkelowitt <58435724+jkelowitt@users.noreply.github.com>
Date: Tue, 28 Jun 2022 16:59:32 -0600
Subject: [PATCH 469/585] Fix gramatical errors

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

diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index 4f51be7a6a..5a4e8f4c38 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -33,7 +33,7 @@ Syntax
          delta2 = The maximum threshold for the variation of cosine of three-body angle
        *threebody* value = *on* or *off* (optional)
          on (default) = Compute both the three-body and two-body terms of the potential
-         off = Compute both only the two-body terms of the potential
+         off = Compute only the two-body term of the potential
          
 
 Examples

From 8d272db37a5f1eeacde71ad3a1bac58c811915fb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 05:14:04 -0400
Subject: [PATCH 470/585] whitespace

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

diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp
index cb97a34e50..76ea522fa8 100644
--- a/src/KOKKOS/min_linesearch_kokkos.cpp
+++ b/src/KOKKOS/min_linesearch_kokkos.cpp
@@ -363,7 +363,7 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag)
   // reset to starting point
 
   if (nextra_global) modify->min_step(0.0,hextra);
-  atomKK->k_x.clear_sync_state(); // ignore if host positions modified since 
+  atomKK->k_x.clear_sync_state(); // ignore if host positions modified since
                                   //  device positions will be reset below
   {
     // local variables for lambda capture

From 1fabd5a56b62637d9f7070956952611689229b3b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 29 Jun 2022 07:49:22 -0600
Subject: [PATCH 471/585] change boolean = single string to an error

---
 doc/src/if.rst   | 5 +++--
 src/variable.cpp | 5 ++++-
 2 files changed, 7 insertions(+), 3 deletions(-)

diff --git a/doc/src/if.rst b/doc/src/if.rst
index 2125e2f9a9..91b001fbdc 100644
--- a/doc/src/if.rst
+++ b/doc/src/if.rst
@@ -198,8 +198,9 @@ FALSE.
 .. note::
 
    If the Boolean expression is a single numeric value with no Boolean
-   operators, it will be FALSE if the value = 0.0, otherwise TRUE.  If the
-   Boolean expression is a single string, it will always be FALSE.
+   operators, it will be FALSE if the value = 0.0, otherwise TRUE.  If
+   the Boolean expression is a single string, an error message will be
+   issued.
 
 ----------
 
diff --git a/src/variable.cpp b/src/variable.cpp
index 502d4d3312..31187f69dc 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4857,8 +4857,11 @@ double Variable::evaluate_boolean(char *str)
   if (nargstack != 1) error->all(FLERR,"Invalid Boolean syntax in if command");
 
   // if flag == 1, Boolean expression was a single string with no operator
+  // error b/c invalid, only single number with no operator is allowed
+
+  if (argstack[0].flag == 1) 
+    error->all(FLERR,"If command boolean cannot be single string");
 
-  if (argstack[0].flag == 1) return 0.0;
   return argstack[0].value;
 }
 

From 793069d8eb240c028578ef8e6c508dc09dddda79 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 12:24:43 -0400
Subject: [PATCH 472/585] update and expand unit tests for if() command boolean
 evaluation

---
 unittest/commands/test_variables.cpp | 24 ++++++++++++++++++++++--
 1 file changed, 22 insertions(+), 2 deletions(-)

diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 0533de7329..35bab69c7d 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -389,6 +389,8 @@ TEST_F(VariableTest, IfCommand)
 {
     BEGIN_HIDE_OUTPUT();
     command("variable one index 1");
+    command("variable two string xx");
+    command("variable three equal 1");
     END_HIDE_OUTPUT();
 
     BEGIN_CAPTURE_OUTPUT();
@@ -444,7 +446,11 @@ TEST_F(VariableTest, IfCommand)
     BEGIN_CAPTURE_OUTPUT();
     command("if x!=x|^a!=b then 'print \"bingo!\"'");
     text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
 
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (${three}) then 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
     ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
 
     TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
@@ -455,8 +461,16 @@ TEST_F(VariableTest, IfCommand)
                  command("if 1a then 'print \"bingo!\"'"););
     TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
                  command("if 1=<2 then 'print \"bingo!\"'"););
-    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+    TEST_FAILURE(".*ERROR: If command boolean is comparing string to number.*",
                  command("if 1!=a then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
+                 command("if a<b then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
+                 command("if a>b then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
+                 command("if a<=b then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
+                 command("if a<=b then 'print \"bingo!\"'"););
     TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
                  command("if 1&<2 then 'print \"bingo!\"'"););
     TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
@@ -465,8 +479,14 @@ TEST_F(VariableTest, IfCommand)
                  command("if (1)( then 'print \"bingo!\"'"););
     TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
                  command("if (1)1 then 'print \"bingo!\"'"););
-    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+    TEST_FAILURE(".*ERROR: If command boolean is comparing string to number.*",
                  command("if (v_one==1.0)&&(2>=1) then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean cannot be single string.*",
+                 command("if (something) then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean cannot be single string.*",
+                 command("if (v_one) then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean cannot be single string.*",
+                 command("if (${two}) then 'print \"bingo!\"'"););
 }
 
 TEST_F(VariableTest, NextCommand)

From 137dc6243e6817058698f0e1cec3f61172ad1f24 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 12:25:15 -0400
Subject: [PATCH 473/585] whitespace

---
 src/variable.cpp | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index 31187f69dc..1c94356186 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4770,7 +4770,7 @@ double Variable::evaluate_boolean(char *str)
         }
 
         if (opprevious == NOT) {
-          if (flag2) 
+          if (flag2)
             error->all(FLERR,"If command boolean not cannot operate on string");
           if (value2 == 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
@@ -4801,37 +4801,37 @@ double Variable::evaluate_boolean(char *str)
           }
 
         } else if (opprevious == LT) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == LE) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 <= value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == GT) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 > value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == GE) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 >= value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
 
         } else if (opprevious == AND) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 != 0.0 && value2 != 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == OR) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 != 0.0 || value2 != 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == XOR) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if ((value1 == 0.0 && value2 != 0.0) ||
               (value1 != 0.0 && value2 == 0.0))
@@ -4859,7 +4859,7 @@ double Variable::evaluate_boolean(char *str)
   // if flag == 1, Boolean expression was a single string with no operator
   // error b/c invalid, only single number with no operator is allowed
 
-  if (argstack[0].flag == 1) 
+  if (argstack[0].flag == 1)
     error->all(FLERR,"If command boolean cannot be single string");
 
   return argstack[0].value;

From f273a28a2a625618c959890395479ca5c339f0a9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 12:26:16 -0400
Subject: [PATCH 474/585] whitespace

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

diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp
index cb97a34e50..76ea522fa8 100644
--- a/src/KOKKOS/min_linesearch_kokkos.cpp
+++ b/src/KOKKOS/min_linesearch_kokkos.cpp
@@ -363,7 +363,7 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag)
   // reset to starting point
 
   if (nextra_global) modify->min_step(0.0,hextra);
-  atomKK->k_x.clear_sync_state(); // ignore if host positions modified since 
+  atomKK->k_x.clear_sync_state(); // ignore if host positions modified since
                                   //  device positions will be reset below
   {
     // local variables for lambda capture

From 8d8f7983fb92f72842e881152dd5ff51c31c3d75 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 16:45:11 -0400
Subject: [PATCH 475/585] fix bug in recent bugfix

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

diff --git a/src/variable.cpp b/src/variable.cpp
index 1c94356186..878066f466 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4803,6 +4803,7 @@ double Variable::evaluate_boolean(char *str)
         } else if (opprevious == LT) {
           if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
+          if (value1 < value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == LE) {
           if (flag1 || flag2)

From 533a56404a275907d269d76a733d21ca4a75a58a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 16:45:28 -0400
Subject: [PATCH 476/585] add more unit tests for boolean expressions

---
 unittest/commands/test_variables.cpp | 25 +++++++++++++++++++++++++
 1 file changed, 25 insertions(+)

diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 35bab69c7d..29b985927d 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -403,11 +403,36 @@ TEST_F(VariableTest, IfCommand)
     text = END_CAPTURE_OUTPUT();
     ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
 
+    BEGIN_CAPTURE_OUTPUT();
+    command("if 0<1 then 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if 2<1 then 'print \"bingo!\"' else 'print \"nope?\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
+
     BEGIN_CAPTURE_OUTPUT();
     command("if (1<=0) then 'print \"bingo!\"' else 'print \"nope?\"'");
     text = END_CAPTURE_OUTPUT();
     ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
 
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (0<=0) then 'print \"bingo!\"' else 'print \"nope?\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (0>=1) then 'print \"bingo!\"' else 'print \"nope?\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (1>=1) then 'print \"bingo!\"' else 'print \"nope?\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
+
     BEGIN_CAPTURE_OUTPUT();
     command("if (-1.0e-1<0.0E+0)|^(1<0) then 'print \"bingo!\"'");
     text = END_CAPTURE_OUTPUT();

From 7546955046e60072b13d098a30331a004ad2ea8d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 29 Jun 2022 15:10:03 -0600
Subject: [PATCH 477/585] optimizations to input class for reading very long
 lines

---
 src/input.cpp | 174 ++++++++++++++++++++++++++++++--------------------
 1 file changed, 104 insertions(+), 70 deletions(-)

diff --git a/src/input.cpp b/src/input.cpp
index a28bd48296..d40bb55747 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -188,17 +188,20 @@ of the file is reached.  The *infile* pointer will usually point to
 
 void Input::file()
 {
-  int m,n;
+  int m,n,mstart,ntriple,endfile;
 
   while (true) {
 
     // read a line from input script
-    // n = length of line including str terminator, 0 if end of file
+    // when done, n = length of line including str terminator, 0 if end of file
     // if line ends in continuation char '&', concatenate next line
+    // if triple quotes are used, read until closing triple quotes
 
     if (me == 0) {
-
+      ntriple = 0;
+      endfile = 0;
       m = 0;
+
       while (true) {
 
         if (infile == nullptr) {
@@ -206,38 +209,58 @@ void Input::file()
           break;
         }
 
-        if (maxline-m < 2) reallocate(line,maxline,0);
+        mstart = m;
 
-        // end of file reached, so break
-        // n == 0 if nothing read, else n = line with str terminator
+        while (1) {
+          if (maxline-m < 2) reallocate(line,maxline,0);
 
-        if (fgets(&line[m],maxline-m,infile) == nullptr) {
-          if (m) n = strlen(line) + 1;
-          else n = 0;
+          // end of file reached, so break
+          // n == 0 if nothing read, else n = line with str terminator
+
+          if (fgets(&line[m],maxline-m,infile) == nullptr) {
+            endfile = 1;
+            if (m) n = strlen(line) + 1;
+            else n = 0;
+            break;
+          }
+
+          // continue if last char read was not a newline
+          // can happen if line is very long
+          
+          m += strlen(&line[m]);
+          if (line[m-1] != '\n') continue;
           break;
         }
 
-        // continue if last char read was not a newline
-        // could happen if line is very long
+        if (endfile) break;
 
-        m = strlen(line);
-        if (line[m-1] != '\n') continue;
+        // add # of triple quotes in just-read line to ntriple
 
-        // continue reading if final printable char is & char
-        // or if odd number of triple quotes
-        // else break with n = line with str terminator
+        ntriple += numtriple(&line[mstart]);
+
+        // trim whitespace from end of line
+        // line[m] = last printable char
 
         m--;
         while (m >= 0 && isspace(line[m])) m--;
-        if (m < 0 || line[m] != '&') {
-          if (numtriple(line) % 2) {
-            m += 2;
-            continue;
-          }
-          line[m+1] = '\0';
-          n = m+2;
-          break;
+
+        // continue reading if final printable char is "&"
+
+        if (m >= 0 && line[m] == '&') continue;
+
+        // continue reading if odd number of triple quotes
+
+        if (ntriple % 2) {
+          line[m+1] = '\n';
+          m += 2;
+          continue;
         }
+
+        // done, break with n = length of line with str terminator
+
+        line[m+1] = '\0';
+        n = m+2;
+        break;
       }
     }
 
@@ -371,8 +394,9 @@ char *Input::one(const std::string &single)
 }
 
 /* ----------------------------------------------------------------------
-   Send text to active echo file pointers
+   send text to active echo file pointers
 ------------------------------------------------------------------------- */
+
 void Input::write_echo(const std::string &txt)
 {
   if (me == 0) {
@@ -399,34 +423,35 @@ void Input::parse()
   if (n > maxcopy) reallocate(copy,maxcopy,n);
   strcpy(copy,line);
 
-  // strip any # comment by replacing it with 0
-  // do not strip from a # inside single/double/triple quotes
-  // quoteflag = 1,2,3 when encounter first single/double,triple quote
-  // quoteflag = 0 when encounter matching single/double,triple quote
+  // strip a # comment by replacing it with 0
+  // do not treat a # inside single/double/triple quotes as a comment
 
-  int quoteflag = 0;
+  char *ptrmatch;
   char *ptr = copy;
+
   while (*ptr) {
-    if (*ptr == '#' && !quoteflag) {
+    if (*ptr == '#') {
       *ptr = '\0';
       break;
     }
-    if (quoteflag == 0) {
+    if (*ptr == '\'') {
+      ptrmatch = strchr(ptr+1,'\'');
+      if (ptrmatch == NULL) 
+        error->all(FLERR,"Unmatched single quote in command");
+      ptr = ptrmatch + 1;
+    } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
-        quoteflag = 3;
-        ptr += 2;
+        ptrmatch = strstr(ptr+3,"\"\"\"");
+        if (ptrmatch == NULL) 
+          error->all(FLERR,"Unmatched triple quote in command");
+        ptr = ptrmatch + 3;
+      } else {
+        ptrmatch = strchr(ptr+1,'"');
+        if (ptrmatch == NULL) 
+          error->all(FLERR,"Unmatched double quote in command");
+        ptr = ptrmatch + 1;
       }
-      else if (*ptr == '"') quoteflag = 2;
-      else if (*ptr == '\'') quoteflag = 1;
-    } else {
-      if (quoteflag == 3 && strstr(ptr,"\"\"\"") == ptr) {
-        quoteflag = 0;
-        ptr += 2;
-      }
-      else if (quoteflag == 2 && *ptr == '"') quoteflag = 0;
-      else if (quoteflag == 1 && *ptr == '\'') quoteflag = 0;
-    }
-    ptr++;
+    } else ptr++;
   }
 
   if (utils::has_utf8(copy)) {
@@ -534,16 +559,18 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
 {
   // use str2 as scratch space to expand str, then copy back to str
   // reallocate str and str2 as necessary
-  // do not replace $ inside single/double/triple quotes
+  // do not replace variables inside single/double/triple quotes
   // var = pts at variable name, ended by null char
   //   if $ is followed by '{', trailing '}' becomes null char
   //   else $x becomes x followed by null char
   // beyond = points to text following variable
 
-  int i,n,paren_count;
+  int i,n,paren_count,nchars;;
   char immediate[256];
   char *var,*value,*beyond;
   int quoteflag = 0;
+  char *ptrmatch;
+
   char *ptr = str;
 
   n = strlen(str) + 1;
@@ -637,34 +664,41 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
         if (echo_log && logfile) fprintf(logfile,"%s%s\n",str2,beyond);
       }
 
-      continue;
-    }
+    // check for single/double/triple quotes and skip past them
 
-    // quoteflag = 1,2,3 when encounter first single/double,triple quote
-    // quoteflag = 0 when encounter matching single/double,triple quote
-    // copy 2 extra triple quote chars into str2
-
-    if (quoteflag == 0) {
+    } else if (*ptr == '\'') {
+      ptrmatch = strchr(ptr+1,'\'');
+      if (ptrmatch == NULL) 
+        error->all(FLERR,"Unmatched single quote in command");
+      nchars = ptrmatch+1 - ptr;
+      strncpy(ptr2,ptr,nchars);
+      ptr += nchars;
+      ptr2 += nchars;
+    } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
-        quoteflag = 3;
-        *ptr2++ = *ptr++;
-        *ptr2++ = *ptr++;
+        ptrmatch = strstr(ptr+3,"\"\"\"");
+        if (ptrmatch == NULL) 
+          error->all(FLERR,"Unmatched triple quote in command");
+        nchars = ptrmatch+3 - ptr;
+        strncpy(ptr2,ptr,nchars);
+        ptr += nchars;
+        ptr2 += nchars;
+      } else {
+        ptrmatch = strchr(ptr+1,'"');
+        if (ptrmatch == NULL) 
+          error->all(FLERR,"Unmatched double quote in command");
+        nchars = ptrmatch+1 - ptr;
+        strncpy(ptr2,ptr,nchars);
+        ptr += nchars;
+        ptr2 += nchars;
       }
-      else if (*ptr == '"') quoteflag = 2;
-      else if (*ptr == '\'') quoteflag = 1;
-    } else {
-      if (quoteflag == 3 && strstr(ptr,"\"\"\"") == ptr) {
-        quoteflag = 0;
-        *ptr2++ = *ptr++;
-        *ptr2++ = *ptr++;
-      }
-      else if (quoteflag == 2 && *ptr == '"') quoteflag = 0;
-      else if (quoteflag == 1 && *ptr == '\'') quoteflag = 0;
-    }
 
-    // copy current character into str2
+    // else copy current single character into str2
+
+    } else *ptr2++ = *ptr++;
+
+    // terminate current str2 so variable sub can perform strlen()
 
-    *ptr2++ = *ptr++;
     *ptr2 = '\0';
   }
 

From d327a4c512830f6b733be25f0e7801fa70dd678e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 Jun 2022 05:57:52 -0400
Subject: [PATCH 478/585] whitespace

---
 src/input.cpp | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/input.cpp b/src/input.cpp
index d40bb55747..11e8a53952 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -226,7 +226,7 @@ void Input::file()
 
           // continue if last char read was not a newline
           // can happen if line is very long
-          
+
           m += strlen(&line[m]);
           if (line[m-1] != '\n') continue;
           break;
@@ -436,18 +436,18 @@ void Input::parse()
     }
     if (*ptr == '\'') {
       ptrmatch = strchr(ptr+1,'\'');
-      if (ptrmatch == NULL) 
+      if (ptrmatch == NULL)
         error->all(FLERR,"Unmatched single quote in command");
       ptr = ptrmatch + 1;
     } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
         ptrmatch = strstr(ptr+3,"\"\"\"");
-        if (ptrmatch == NULL) 
+        if (ptrmatch == NULL)
           error->all(FLERR,"Unmatched triple quote in command");
         ptr = ptrmatch + 3;
       } else {
         ptrmatch = strchr(ptr+1,'"');
-        if (ptrmatch == NULL) 
+        if (ptrmatch == NULL)
           error->all(FLERR,"Unmatched double quote in command");
         ptr = ptrmatch + 1;
       }
@@ -668,7 +668,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
 
     } else if (*ptr == '\'') {
       ptrmatch = strchr(ptr+1,'\'');
-      if (ptrmatch == NULL) 
+      if (ptrmatch == NULL)
         error->all(FLERR,"Unmatched single quote in command");
       nchars = ptrmatch+1 - ptr;
       strncpy(ptr2,ptr,nchars);
@@ -677,7 +677,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
     } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
         ptrmatch = strstr(ptr+3,"\"\"\"");
-        if (ptrmatch == NULL) 
+        if (ptrmatch == NULL)
           error->all(FLERR,"Unmatched triple quote in command");
         nchars = ptrmatch+3 - ptr;
         strncpy(ptr2,ptr,nchars);
@@ -685,7 +685,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
         ptr2 += nchars;
       } else {
         ptrmatch = strchr(ptr+1,'"');
-        if (ptrmatch == NULL) 
+        if (ptrmatch == NULL)
           error->all(FLERR,"Unmatched double quote in command");
         nchars = ptrmatch+1 - ptr;
         strncpy(ptr2,ptr,nchars);

From aebf53679e6b28d6cbcee61a2f97094da8d5466b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 30 Jun 2022 11:17:13 -0600
Subject: [PATCH 479/585] add Python/MDI info the examples/mdi/README

---
 examples/mdi/README | 27 +++++++++++++++++++++++----
 1 file changed, 23 insertions(+), 4 deletions(-)

diff --git a/examples/mdi/README b/examples/mdi/README
index 4976e33f00..6ce83afe94 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -30,9 +30,29 @@ cd src
 make yes-mdi
 make mode=shlib mpi
 
-To use the serial_driver.py example you will need Python 3 with Numpy
-and mpi4py available in your Python.  Make sure LAMMPS and Python are
-using same the same version of MPI.
+-------------------------------------------------
+
+Examples 4 and 5 that use Python scripts as MDI drivers.  For this you
+will need Python 3 with Numpy and mpi4py installed.  Make sure LAMMPS
+and Python/mpi4py are using same the same version of MPI.
+
+You will also need MDI installed in your Python. You cannot use the
+LAMMPS build of the MDI library for this, b/c LAMMPS builds MDI as a
+static library, not shared, which Python requires.
+
+You can install MDI in your Python via conda:
+
+% conda install -c conda-forge pymdi=1.4.1
+
+or via pip:
+
+% pip install pymdi==1.4.1
+
+It is likely fine to leave off the version number, to get the latest
+MDI version.  But to be safe, 1.4.1 is the version LAMMPS is currently
+using.
+
+-------------------------------------------------
 
 5 example use-cases are explained below.
 
@@ -40,7 +60,6 @@ In the first 3 examples, results running with MDI should be identical
 to running without MDI (alone log files).  Example #4 has no non-MDI
 run.  Example #5 results should match the non-MDI run of example #1.
 
--------------------------------------------------
 -------------------------------------------------
 
 * Example #1 = run ab initio MD (AIMD)

From d1d51636a7cf9439606be730f265e7c9b6f22b04 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 30 Jun 2022 11:19:38 -0600
Subject: [PATCH 480/585] fix typo

---
 examples/mdi/README | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/examples/mdi/README b/examples/mdi/README
index 6ce83afe94..0b74fb9c48 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -32,9 +32,9 @@ make mode=shlib mpi
 
 -------------------------------------------------
 
-Examples 4 and 5 that use Python scripts as MDI drivers.  For this you
-will need Python 3 with Numpy and mpi4py installed.  Make sure LAMMPS
-and Python/mpi4py are using same the same version of MPI.
+Examples 4 and 5 use Python scripts as MDI drivers.  For this you will
+need Python 3 with Numpy and mpi4py installed.  Make sure LAMMPS and
+Python/mpi4py are using same the same version of MPI.
 
 You will also need MDI installed in your Python. You cannot use the
 LAMMPS build of the MDI library for this, b/c LAMMPS builds MDI as a

From 025d465ab70050497941265cd3889a55c1d717b2 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 30 Jun 2022 11:44:31 -0600
Subject: [PATCH 481/585] more debugging on dipole induce

---
 examples/amoeba/in.ubiquitin            |  4 ++--
 examples/amoeba/in.water_dimer.amoeba   |  4 ++--
 examples/amoeba/in.water_dimer.hippo    |  4 ++--
 examples/amoeba/in.water_hexamer.amoeba |  4 ++--
 examples/amoeba/in.water_hexamer.hippo  |  4 ++--
 src/AMOEBA/pair_amoeba.cpp              | 15 +++++++++------
 6 files changed, 19 insertions(+), 16 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index ccbcdec421..a7f540cc52 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -52,5 +52,5 @@ dump_modify     1 sort id
 
 fix            1 all nve
 
-thermo         10
-run            100
+thermo         1
+run            5
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index 6e388e9951..47a2edc193 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -43,5 +43,5 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
+thermo          1
+run             5
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index 15a7327d5b..21d13512e6 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -43,5 +43,5 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
+thermo          1
+run             5
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index b96ec3974a..24211065c9 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -43,5 +43,5 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
+thermo          1
+run             5
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index 6e4b40ffa5..c56c938ce8 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -43,5 +43,5 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
+thermo          1
+run             5
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index afd134d8e6..f5281e964b 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -1751,15 +1751,18 @@ void PairAmoeba::precond_neigh()
   int *neighptr;
 
   // set cutoffs and taper coeffs
-  // NOTE: add skin to cutoff, same as for main neighbor list ??
+  // add skin to cutoff, same as for main neighbor list
+  // note that Tinker (and thus LAMMPS) does not apply the
+  //   distance cutoff in the CG iterations in induce.cpp,
+  //   all interactions in this skin-extended neigh list are
+  //   used every step until the neighbor list is rebuilt,
+  //   this means the cut+skin distance is not exactly enforced,
+  //   neighbors outside may contribute, neighbors inside may not
 
   choose(USOLV);
 
-  //double off = sqrt(off2);
-  //if (comm->me == 0) printf("PCN off %g off2 %g\n",off,off2);
-  //off2 = (off + neighbor->skin) * (off + neighbor->skin);
-  //if (comm->me == 0) 
-  // printf("PCNnew off %g off2 %g skin %g\n",sqrt(off2),off2,neighbor->skin);
+  double off = sqrt(off2);
+  off2 = (off + neighbor->skin) * (off + neighbor->skin);
 
   // atoms and neighbor list
 

From d7c4a495ca56507b65817575c103c42fa68f8ccb Mon Sep 17 00:00:00 2001
From: Jackson <jkelowitt@protonmail.com>
Date: Thu, 30 Jun 2022 12:10:17 -0600
Subject: [PATCH 482/585] Force lambda = 0 if threebody_flag is false

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

diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 4d6080c146..b75c30c04a 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -368,6 +368,8 @@ void PairSW::read_file(char *file)
         params[nparams].epsilon *= conversion_factor;
       }
 
+      if (!threebody_flag) params[nparams].lambda = 0;
+
       if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 ||
           params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 ||
           params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 ||

From 419460f13b1e2f9fa432c37ca7e3e2444619d9f1 Mon Sep 17 00:00:00 2001
From: Jackson <jkelowitt@protonmail.com>
Date: Thu, 30 Jun 2022 13:30:26 -0600
Subject: [PATCH 483/585] Note limitations on threebody in doc

---
 doc/src/pair_sw.rst | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index 5a4e8f4c38..b33371dce8 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -120,8 +120,11 @@ This value enables the cut-off function to exclude unnecessary angles in the thr
    However, the angle variation is much smaller than the given threshold value for actual simulations,
    so the inconsistency between potential and force can be neglected in actual simulations.
 
-The *threebody* keyword determines whether or not the three-body term of the potential is calculated. Skipping this
-significantly increases the speed of the potential, but is only applicable when :math:`\lambda_{ijk} = 0`
+The *threebody* keyword determines whether or not the three-body term of the potential is calculated. 
+Skipping this significantly increases the speed of the calculation, with the tradeoff that :math:\lambda_{ijk} 
+is forcibly set to 0. If the keyword is used with the pair styles, sw/gpu, sw/intel, or sw/kokkos, 
+:math:\lambda_{ijk} will still be forcibly set to 0, but no additional benefits will be gained. This keyword 
+cannot be used for variants of the sw/mod or sw/angle/table pair styles.
 
 Only a single pair_coeff command is used with the *sw* and *sw/mod* styles
 which specifies a Stillinger-Weber potential file with parameters for all

From e34e9aca48336071ae01ffe8a891baf79339b6a8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 Jun 2022 15:45:52 -0400
Subject: [PATCH 484/585] improve consistency between CMake and GNU make build.
 Must explicitly link python when building a static mdi lib

---
 cmake/Modules/Packages/MDI.cmake |  3 ++-
 examples/mdi/README              |  9 +++++----
 lib/mdi/Makefile.g++             | 18 ------------------
 lib/mdi/Makefile.gcc             |  2 +-
 lib/mdi/Makefile.icc             |  2 +-
 lib/mdi/Makefile.lammps.empty    |  8 +++++---
 lib/mdi/Makefile.mpi             |  2 +-
 7 files changed, 15 insertions(+), 29 deletions(-)
 delete mode 100644 lib/mdi/Makefile.g++

diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake
index 90188f91a8..1a14d5273a 100644
--- a/cmake/Modules/Packages/MDI.cmake
+++ b/cmake/Modules/Packages/MDI.cmake
@@ -44,7 +44,7 @@ if(DOWNLOAD_MDI)
   ExternalProject_Add(mdi_build
     URL     ${MDI_URL}
     URL_MD5 ${MDI_MD5}
-    CMAKE_ARGS ${CMAKE_REQUEST_PIC}
+    CMAKE_ARGS
     -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
     -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
     -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
@@ -54,6 +54,7 @@ if(DOWNLOAD_MDI)
     -Dlanguage=C
     -Dlibtype=STATIC
     -Dmpi=${MDI_USE_MPI}
+    -Dplugins=ON
     -Dpython_plugins=${MDI_USE_PYTHON_PLUGINS}
     UPDATE_COMMAND ""
     INSTALL_COMMAND ""
diff --git a/examples/mdi/README b/examples/mdi/README
index 0b74fb9c48..c6267a7abb 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -2,10 +2,11 @@ These are examples that work the MDI package in LAMMPS which uses the
 MolSSI MDI library for coupling codes together and communicating
 between them with MDI messages.
 
-In MDI lingo, one code is the driver and another code is the engine.
-The 2 codes can be written in any language; C++ (LAMMPS) and Python
-are illustrated here.  The 2 codes can each be stand-alone codes, in
-which case they can be run on different numbers of processors.  The 2
+Within the MDI context, one code is the driver and another code is
+the engine.  The 2 codes can be written in any language; C++ (LAMMPS)
+and Python are illustrated here.  The 2 codes can each be stand-alone
+codes, in which case they can be run on different numbers of processors.
+The 2
 codes can communicate either via TCP (sockets) or via MPI.  For the
 TCP case, the driver and engine need to be launched separately,
 e.g. in 2 windows on your desktop machine.  For the MPI case, a single
diff --git a/lib/mdi/Makefile.g++ b/lib/mdi/Makefile.g++
deleted file mode 100644
index 41300f9992..0000000000
--- a/lib/mdi/Makefile.g++
+++ /dev/null
@@ -1,18 +0,0 @@
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.empty
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	mkdir -p build
-	cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=gcc -D CMAKE_CXX_COMPILER=g++ ../MDI_Library; make
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ CLEAN ------
-
-clean:
-	-rm *.o *.h $(LIB)
-	-rm -r build
diff --git a/lib/mdi/Makefile.gcc b/lib/mdi/Makefile.gcc
index 023c0e20df..3653f77a2f 100644
--- a/lib/mdi/Makefile.gcc
+++ b/lib/mdi/Makefile.gcc
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=gcc ../MDI_Library; make
+	cd build && cmake -D libtype=STATIC -D language=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D mpi=ON -D plugins=ON -D python_plugins=ON -D CMAKE_C_COMPILER=gcc ../MDI_Library && make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------
diff --git a/lib/mdi/Makefile.icc b/lib/mdi/Makefile.icc
index 8c5049561b..615ebf9070 100644
--- a/lib/mdi/Makefile.icc
+++ b/lib/mdi/Makefile.icc
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc ../MDI_Library; make
+	cd build && cmake -D libtype=STATIC -D language=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D mpi=ON -D plugins=ON -D python_plugins=ON -D CMAKE_C_COMPILER=icc ../MDI_Library && make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------
diff --git a/lib/mdi/Makefile.lammps.empty b/lib/mdi/Makefile.lammps.empty
index 3aabe162d2..01c8fe0b70 100644
--- a/lib/mdi/Makefile.lammps.empty
+++ b/lib/mdi/Makefile.lammps.empty
@@ -1,5 +1,7 @@
 # Settings that the LAMMPS build will import when this package library is used
 
-mdi_SYSINC = 
-mdi_SYSLIB =
-mdi_SYSPATH = 
\ No newline at end of file
+mdi_python_SYSLIB = $(shell which python3-config > /dev/null 2>&1 && python3-config --ldflags --embed > /dev/null 2>&1 && python3-config --ldflags --embed || (which python3-config > /dev/null 2>&1 && python3-config --ldflags || :) )
+
+mdi_SYSINC =
+mdi_SYSLIB = $(mdi_python_SYSLIB)
+mdi_SYSPATH =
diff --git a/lib/mdi/Makefile.mpi b/lib/mdi/Makefile.mpi
index ce40bc9d4d..4274f3e0e8 100644
--- a/lib/mdi/Makefile.mpi
+++ b/lib/mdi/Makefile.mpi
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=STATIC  -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make
+	cd build && cmake -D libtype=STATIC -D language=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D mpi=ON -D plugins=ON -D python_plugins=ON -D CMAKE_C_COMPILER=mpicc ../MDI_Library && make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------

From ff56f75fca7537d48a1393ea23b0c4e036fd9557 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 Jun 2022 15:57:47 -0400
Subject: [PATCH 485/585] abort when there was an error writing to the dump
 file

---
 src/dump.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/dump.cpp b/src/dump.cpp
index a354be4f04..22750ed05c 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -332,6 +332,7 @@ void Dump::write()
   // if file per timestep, open new file
 
   if (multifile) openfile();
+  if (fp) clearerr(fp);
 
   // simulation box bounds
 
@@ -519,6 +520,8 @@ void Dump::write()
 
   if (filewriter && fp != nullptr) write_footer();
 
+  if (fp && ferror(fp)) error->one(FLERR,"Error writing dump {}: {}", id, utils::getsyserror());
+
   // if file per timestep, close file if I am filewriter
 
   if (multifile) {

From b6f7dd9df93d47f5fbd8aed82ce84fda8850bb74 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 Jun 2022 11:00:36 -0400
Subject: [PATCH 486/585] update googletest to version 1.12.1

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

diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt
index a015ee6856..28b3e1c1cd 100644
--- a/unittest/CMakeLists.txt
+++ b/unittest/CMakeLists.txt
@@ -5,8 +5,8 @@
 ########################################
 # download and build googletest framework
 message(STATUS "Downloading and building googletest framework")
-set(GTEST_URL "https://github.com/google/googletest/archive/8d51dc50eb7e7698427fed81b85edad0e032112e.tar.gz" CACHE STRING "URL of googletest source")
-set(GTEST_MD5 "bc33f94adf48a91051dc195077f7e8dc" CACHE STRING "MD5 sum for googletest source")
+set(GTEST_URL "https://github.com/google/googletest/archive/release-1.12.1.tar.gz" CACHE STRING "URL of googletest source")
+set(GTEST_MD5 "e82199374acdfda3f425331028eb4e2a" CACHE STRING "MD5 sum for googletest source")
 mark_as_advanced(GTEST_URL)
 mark_as_advanced(GTEST_MD5)
 set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)

From 454c39ae21db4cdc49e962dd87b44fd6cd2fd5ca Mon Sep 17 00:00:00 2001
From: Jackson <jkelowitt@protonmail.com>
Date: Thu, 30 Jun 2022 14:21:11 -0600
Subject: [PATCH 487/585] Invert skipping flag logic. Update keyword and doc to
 match.

---
 doc/src/pair_sw.rst      | 14 +++---
 src/MANYBODY/pair_sw.cpp | 99 ++++++++++++++++++++--------------------
 src/MANYBODY/pair_sw.h   | 10 ++--
 3 files changed, 62 insertions(+), 61 deletions(-)

diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index b33371dce8..a83f446a07 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -24,16 +24,16 @@ Syntax
    pair_style style keyword values
 
 * style = *sw* or *sw/mod*
-* keyword = *maxdelcs* or *threebody*
+* keyword = *maxdelcs* or *skip_threebody*
 
   .. parsed-literal::
 
        *maxdelcs* value = delta1 delta2 (optional)
          delta1 = The minimum thershold for the variation of cosine of three-body angle
          delta2 = The maximum threshold for the variation of cosine of three-body angle
-       *threebody* value = *on* or *off* (optional)
-         on (default) = Compute both the three-body and two-body terms of the potential
-         off = Compute only the two-body term of the potential
+       *skip_threebody* value = *on* or *off* (optional)
+         off (default) = Compute both the three-body and two-body terms of the potential
+         on = Compute only the two-body term of the potential
          
 
 Examples
@@ -48,7 +48,7 @@ Examples
    pair_style sw/mod maxdelcs 0.25 0.35
    pair_coeff * * tmd.sw.mod Mo S S
 
-   pair_style hybrid sw sw threebody off
+   pair_style hybrid sw sw skip_threebody on
    pair_coeff * * sw 1 mW_xL.sw mW NULL
    pair_coeff 1 2 sw 2 mW_xL.sw mW xL
    pair_coeff 2 2 sw 2 mW_xL.sw mW xL
@@ -120,7 +120,7 @@ This value enables the cut-off function to exclude unnecessary angles in the thr
    However, the angle variation is much smaller than the given threshold value for actual simulations,
    so the inconsistency between potential and force can be neglected in actual simulations.
 
-The *threebody* keyword determines whether or not the three-body term of the potential is calculated. 
+The *skip_threebody* keyword determines whether or not the three-body term of the potential is calculated. 
 Skipping this significantly increases the speed of the calculation, with the tradeoff that :math:\lambda_{ijk} 
 is forcibly set to 0. If the keyword is used with the pair styles, sw/gpu, sw/intel, or sw/kokkos, 
 :math:\lambda_{ijk} will still be forcibly set to 0, but no additional benefits will be gained. This keyword 
@@ -158,7 +158,7 @@ potentials.
 
 .. note::
 
-   When the *threebody off* keyword is used, multiple pair_coeff commands may 
+   When the *skip_threebody on* keyword is used, multiple pair_coeff commands may 
    be used to specific the pairs of atoms which don't require three-body term.
    In these cases, the first 2 arguments are not required to be \* \*.
 
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index b75c30c04a..3cc402cb5f 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -159,51 +159,52 @@ void PairSW::compute(int eflag, int vflag)
       if (evflag) ev_tally(i,j,nlocal,newton_pair,
                            evdwl,0.0,fpair,delx,dely,delz);
     }
-    if (threebody_flag) {
-      jnumm1 = numshort - 1;
-      
-      for (jj = 0; jj < jnumm1; jj++) {
-        j = neighshort[jj];
-        jtype = map[type[j]];
-        ijparam = elem3param[itype][jtype][jtype];
-        delr1[0] = x[j][0] - xtmp;
-        delr1[1] = x[j][1] - ytmp;
-        delr1[2] = x[j][2] - ztmp;
-        rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-      
-        double fjxtmp,fjytmp,fjztmp;
-        fjxtmp = fjytmp = fjztmp = 0.0;
-      
-        for (kk = jj+1; kk < numshort; kk++) {
-          k = neighshort[kk];
-          ktype = map[type[k]];
-          ikparam = elem3param[itype][ktype][ktype];
-          ijkparam = elem3param[itype][jtype][ktype];
-      
-          delr2[0] = x[k][0] - xtmp;
-          delr2[1] = x[k][1] - ytmp;
-          delr2[2] = x[k][2] - ztmp;
-          rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
-      
-          threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
-                    rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
-      
-          fxtmp -= fj[0] + fk[0];
-          fytmp -= fj[1] + fk[1];
-          fztmp -= fj[2] + fk[2];
-          fjxtmp += fj[0];
-          fjytmp += fj[1];
-          fjztmp += fj[2];
-          f[k][0] += fk[0];
-          f[k][1] += fk[1];
-          f[k][2] += fk[2];
-      
-          if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
-        }
-        f[j][0] += fjxtmp;
-        f[j][1] += fjytmp;
-        f[j][2] += fjztmp;
+    if (skip_threebody_flag) {
+        jnumm1 = 0;
+    } else {
+        jnumm1 = numshort - 1;
+    }
+    for (jj = 0; jj < jnumm1; jj++) {
+      j = neighshort[jj];
+      jtype = map[type[j]];
+      ijparam = elem3param[itype][jtype][jtype];
+      delr1[0] = x[j][0] - xtmp;
+      delr1[1] = x[j][1] - ytmp;
+      delr1[2] = x[j][2] - ztmp;
+      rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+    
+      double fjxtmp,fjytmp,fjztmp;
+      fjxtmp = fjytmp = fjztmp = 0.0;
+    
+      for (kk = jj+1; kk < numshort; kk++) {
+        k = neighshort[kk];
+        ktype = map[type[k]];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
+    
+        delr2[0] = x[k][0] - xtmp;
+        delr2[1] = x[k][1] - ytmp;
+        delr2[2] = x[k][2] - ztmp;
+        rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+    
+        threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
+                  rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
+    
+        fxtmp -= fj[0] + fk[0];
+        fytmp -= fj[1] + fk[1];
+        fztmp -= fj[2] + fk[2];
+        fjxtmp += fj[0];
+        fjytmp += fj[1];
+        fjztmp += fj[2];
+        f[k][0] += fk[0];
+        f[k][1] += fk[1];
+        f[k][2] += fk[2];
+    
+        if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
       }
+      f[j][0] += fjxtmp;
+      f[j][1] += fjytmp;
+      f[j][2] += fjztmp;
     }
     f[i][0] += fxtmp;
     f[i][1] += fytmp;
@@ -233,15 +234,15 @@ void PairSW::allocate()
 void PairSW::settings(int narg, char ** arg)
 {
   // Default
-  threebody_flag = true;
+  skip_threebody_flag = false;
 
   int iarg = 0;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"threebody") == 0) {
+    if (strcmp(arg[iarg],"skip_threebody") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command");
-      threebody_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
-      one_coeff = threebody_flag;
+      skip_threebody_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      one_coeff = !skip_threebody_flag;
       iarg += 2;
     } else error->all(FLERR,"Illegal pair_style command");
   }
@@ -368,7 +369,7 @@ void PairSW::read_file(char *file)
         params[nparams].epsilon *= conversion_factor;
       }
 
-      if (!threebody_flag) params[nparams].lambda = 0;
+      if (skip_threebody_flag) params[nparams].lambda = 0;
 
       if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 ||
           params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 ||
diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index 40d3568fb4..aa0aef228e 100644
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -48,11 +48,11 @@ class PairSW : public Pair {
   };
 
  protected:
-  double cutmax;         // max cutoff for all elements
-  Param *params;         // parameter set for an I-J-K interaction
-  int maxshort;          // size of short neighbor list array
-  int *neighshort;       // short neighbor list array
-  int threebody_flag;    // whether to run threebody loop
+  double cutmax;              // max cutoff for all elements
+  Param *params;              // parameter set for an I-J-K interaction
+  int maxshort;               // size of short neighbor list array
+  int *neighshort;            // short neighbor list array
+  int skip_threebody_flag;    // whether to run threebody loop
 
   void settings(int, char **) override;
   virtual void allocate();

From 0cd15ab927a2954ab7b0dbf2402dd53353b159ed Mon Sep 17 00:00:00 2001
From: Jackson <jkelowitt@protonmail.com>
Date: Thu, 30 Jun 2022 15:24:33 -0600
Subject: [PATCH 488/585] Settings function for sw/angle/table

---
 src/MANYBODY/pair_sw_angle_table.cpp | 10 ++++++++++
 src/MANYBODY/pair_sw_angle_table.h   |  1 +
 2 files changed, 11 insertions(+)

diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp
index d66a959d52..6eb7cd8a90 100644
--- a/src/MANYBODY/pair_sw_angle_table.cpp
+++ b/src/MANYBODY/pair_sw_angle_table.cpp
@@ -751,3 +751,13 @@ void PairSWAngleTable::uf_lookup(ParamTable *pm, double x, double &u, double &f)
       pm->angtable->deltasq6;
   }
 }
+
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairSW::settings(int narg, char **/*arg*/)
+{
+  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+}
\ No newline at end of file
diff --git a/src/MANYBODY/pair_sw_angle_table.h b/src/MANYBODY/pair_sw_angle_table.h
index 6257d18283..e8ff8f82cd 100644
--- a/src/MANYBODY/pair_sw_angle_table.h
+++ b/src/MANYBODY/pair_sw_angle_table.h
@@ -69,6 +69,7 @@ class PairSWAngleTable : public PairSW {
   void spline(double *, double *, int, double, double, double *);
   double splint(double *, double *, double *, int, double);
   void uf_lookup(ParamTable *, double, double &, double &);
+  void settings(int, char **) override;
 };
 
 }    // namespace LAMMPS_NS

From 3d939923b582222e3648ebb6c869a9ccc20337ed Mon Sep 17 00:00:00 2001
From: Jackson <jkelowitt@protonmail.com>
Date: Thu, 30 Jun 2022 15:32:08 -0600
Subject: [PATCH 489/585] Fix flag name

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

diff --git a/src/OPENMP/pair_sw_omp.cpp b/src/OPENMP/pair_sw_omp.cpp
index a1c0bec34c..4056c5d0ed 100644
--- a/src/OPENMP/pair_sw_omp.cpp
+++ b/src/OPENMP/pair_sw_omp.cpp
@@ -156,7 +156,7 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
       if (EVFLAG) ev_tally_thr(this,i,j,nlocal,/* newton_pair */ 1,
                                evdwl,0.0,fpair,delx,dely,delz,thr);
     }
-    if (threebody_flag) {
+    if (skip_threebody_flag) {
       jnumm1 = numshort - 1;
     
       for (jj = 0; jj < jnumm1; jj++) {

From 79468f6d4fe9dac39a94c7d3ed1cc115634d2eb4 Mon Sep 17 00:00:00 2001
From: Jackson <jkelowitt@protonmail.com>
Date: Thu, 30 Jun 2022 15:39:02 -0600
Subject: [PATCH 490/585] Fix inverted logic and minimize footprint.

---
 src/OPENMP/pair_sw_omp.cpp | 73 +++++++++++++++++++-------------------
 1 file changed, 37 insertions(+), 36 deletions(-)

diff --git a/src/OPENMP/pair_sw_omp.cpp b/src/OPENMP/pair_sw_omp.cpp
index 4056c5d0ed..a59922b8c4 100644
--- a/src/OPENMP/pair_sw_omp.cpp
+++ b/src/OPENMP/pair_sw_omp.cpp
@@ -157,50 +157,51 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
                                evdwl,0.0,fpair,delx,dely,delz,thr);
     }
     if (skip_threebody_flag) {
+      jnumm1 = 0;
+    } else {
       jnumm1 = numshort - 1;
+    }
+    for (jj = 0; jj < jnumm1; jj++) {
+      j = neighshort_thr[jj];
+      jtype = map[type[j]];
+      ijparam = elem3param[itype][jtype][jtype];
+      delr1[0] = x[j].x - xtmp;
+      delr1[1] = x[j].y - ytmp;
+      delr1[2] = x[j].z - ztmp;
+      rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
     
-      for (jj = 0; jj < jnumm1; jj++) {
-        j = neighshort_thr[jj];
-        jtype = map[type[j]];
-        ijparam = elem3param[itype][jtype][jtype];
-        delr1[0] = x[j].x - xtmp;
-        delr1[1] = x[j].y - ytmp;
-        delr1[2] = x[j].z - ztmp;
-        rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+      double fjxtmp,fjytmp,fjztmp;
+      fjxtmp = fjytmp = fjztmp = 0.0;
     
-        double fjxtmp,fjytmp,fjztmp;
-        fjxtmp = fjytmp = fjztmp = 0.0;
+      for (kk = jj+1; kk < numshort; kk++) {
+        k = neighshort_thr[kk];
+        ktype = map[type[k]];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
     
-        for (kk = jj+1; kk < numshort; kk++) {
-          k = neighshort_thr[kk];
-          ktype = map[type[k]];
-          ikparam = elem3param[itype][ktype][ktype];
-          ijkparam = elem3param[itype][jtype][ktype];
+        delr2[0] = x[k].x - xtmp;
+        delr2[1] = x[k].y - ytmp;
+        delr2[2] = x[k].z - ztmp;
+        rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
     
-          delr2[0] = x[k].x - xtmp;
-          delr2[1] = x[k].y - ytmp;
-          delr2[2] = x[k].z - ztmp;
-          rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+        threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
+                  rsq1,rsq2,delr1,delr2,fj,fk,EFLAG,evdwl);
     
-          threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
-                    rsq1,rsq2,delr1,delr2,fj,fk,EFLAG,evdwl);
+        fxtmp -= fj[0] + fk[0];
+        fytmp -= fj[1] + fk[1];
+        fztmp -= fj[2] + fk[2];
+        fjxtmp += fj[0];
+        fjytmp += fj[1];
+        fjztmp += fj[2];
+        f[k].x += fk[0];
+        f[k].y += fk[1];
+        f[k].z += fk[2];
     
-          fxtmp -= fj[0] + fk[0];
-          fytmp -= fj[1] + fk[1];
-          fztmp -= fj[2] + fk[2];
-          fjxtmp += fj[0];
-          fjytmp += fj[1];
-          fjztmp += fj[2];
-          f[k].x += fk[0];
-          f[k].y += fk[1];
-          f[k].z += fk[2];
-    
-          if (EVFLAG) ev_tally3_thr(this,i,j,k,evdwl,0.0,fj,fk,delr1,delr2,thr);
-        }
-        f[j].x += fjxtmp;
-        f[j].y += fjytmp;
-        f[j].z += fjztmp;
+        if (EVFLAG) ev_tally3_thr(this,i,j,k,evdwl,0.0,fj,fk,delr1,delr2,thr);
       }
+      f[j].x += fjxtmp;
+      f[j].y += fjytmp;
+      f[j].z += fjztmp;
     }
     f[i].x += fxtmp;
     f[i].y += fytmp;

From 36aead3877781a0d6311201137ea12b1bd2ee98d Mon Sep 17 00:00:00 2001
From: Jackson <jkelowitt@protonmail.com>
Date: Thu, 30 Jun 2022 16:06:52 -0600
Subject: [PATCH 491/585] Fix class name

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

diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp
index 6eb7cd8a90..7667f77491 100644
--- a/src/MANYBODY/pair_sw_angle_table.cpp
+++ b/src/MANYBODY/pair_sw_angle_table.cpp
@@ -757,7 +757,7 @@ void PairSWAngleTable::uf_lookup(ParamTable *pm, double x, double &u, double &f)
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSW::settings(int narg, char **/*arg*/)
+void PairSWAngleTable::settings(int narg, char **/*arg*/)
 {
   if (narg != 0) error->all(FLERR,"Illegal pair_style command");
 }
\ No newline at end of file

From 4ff683a3ca73046882a5e0d6a18c6ce8c26131ac Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 Jun 2022 23:53:57 -0400
Subject: [PATCH 492/585] MPI may need to include multiple folders (e.g. on
 Ubuntu with OpenMPI)

---
 cmake/Modules/Packages/ML-HDNNP.cmake | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/ML-HDNNP.cmake b/cmake/Modules/Packages/ML-HDNNP.cmake
index f52d7ca6f3..71f024aedd 100644
--- a/cmake/Modules/Packages/ML-HDNNP.cmake
+++ b/cmake/Modules/Packages/ML-HDNNP.cmake
@@ -44,7 +44,9 @@ if(DOWNLOAD_N2P2)
   else()
     # get path to MPI include directory
     get_target_property(N2P2_MPI_INCLUDE MPI::MPI_CXX INTERFACE_INCLUDE_DIRECTORIES)
-    set(N2P2_PROJECT_OPTIONS "-I${N2P2_MPI_INCLUDE}")
+    foreach (_INCL ${N2P2_MPI_INCLUDE})
+      set(N2P2_PROJECT_OPTIONS "${N2P2_PROJECT_OPTIONS} -I${_INCL}")
+    endforeach()
   endif()
 
   # prefer GNU make, if available. N2P2 lib seems to need it.

From 940cbe31330455e18f3ac8ec7f273acc7645fade Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 30 Jun 2022 11:27:56 -0600
Subject: [PATCH 493/585] Updated timestamp for local array

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

diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 80a1baddab..76fe03a03b 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -203,7 +203,7 @@ void ComputeSNAGridLocal::init()
 
 void ComputeSNAGridLocal::compute_local()
 {
-  invoked_array = update->ntimestep;
+  invoked_local = update->ntimestep;
 
   // compute sna for each gridpoint
 

From 41bb5850b3cce4bb821ff14e649eb904ca16ea11 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 30 Jun 2022 17:27:17 -0600
Subject: [PATCH 494/585] Fixed temperature in argon GK example

---
 doc/src/Howto_viscosity.rst | 16 ++++++++++------
 1 file changed, 10 insertions(+), 6 deletions(-)

diff --git a/doc/src/Howto_viscosity.rst b/doc/src/Howto_viscosity.rst
index 5cabf63de3..94be9589e0 100644
--- a/doc/src/Howto_viscosity.rst
+++ b/doc/src/Howto_viscosity.rst
@@ -65,10 +65,11 @@ liquid Ar via the GK formalism:
 
 .. code-block:: LAMMPS
 
-   # Sample LAMMPS input script for viscosity of liquid Ar
+# Sample LAMMPS input script for viscosity of liquid Ar
 
    units       real
-   variable    T equal 86.4956
+   variable    T equal 200.0       # run temperature
+   variable    Tinit equal 250.0   # equilibration temperature
    variable    V equal vol
    variable    dt equal 4.0
    variable    p equal 400     # correlation length
@@ -99,12 +100,14 @@ liquid Ar via the GK formalism:
 
    # equilibration and thermalization
 
-   velocity     all create $T 102486 mom yes rot yes dist gaussian
-   fix          NVT all nvt temp $T $T 10 drag 0.2
+   velocity     all create ${Tinit} 102486 mom yes rot yes dist gaussian
+   fix          NVT all nvt temp ${Tinit} ${Tinit} 10 drag 0.2
    run          8000
 
    # viscosity calculation, switch to NVE if desired
 
+   velocity     all create $T 102486 mom yes rot yes dist gaussian
+   #fix          NVT all nvt temp $T $T 10 drag 0.2
    #unfix       NVT
    #fix         NVE all nve
 
@@ -113,12 +116,13 @@ liquid Ar via the GK formalism:
    variable     pxz equal pxz
    variable     pyz equal pyz
    fix          SS all ave/correlate $s $p $d &
-                v_pxy v_pxz v_pyz type auto file S0St.dat ave running
+   v_pxy v_pxz v_pyz type auto file S0St.dat ave running
    variable     scale equal ${convert}/(${kB}*$T)*$V*$s*${dt}
    variable     v11 equal trap(f_SS[3])*${scale}
    variable     v22 equal trap(f_SS[4])*${scale}
    variable     v33 equal trap(f_SS[5])*${scale}
-   thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33
+   compute msd all msd com yes
+   thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33 c_msd[*]
    run          100000
    variable     v equal (v_v11+v_v22+v_v33)/3.0
    variable     ndens equal count(all)/vol

From 6a813bba692b323786e75b4c9a00be140f31a68e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Jul 2022 04:36:49 -0400
Subject: [PATCH 495/585] restore bikflag parsing and initialization that was
 removed in commit 44436c0eb662fb4e396c8496354bbe59b04e3f31

---
 src/ML-SNAP/compute_snap.cpp | 11 +++++++----
 1 file changed, 7 insertions(+), 4 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index d1f75f8382..12a5167b2d 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -57,6 +57,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   switchflag = 1;
   bzeroflag = 1;
   quadraticflag = 0;
+  bikflag = 0;
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
@@ -73,11 +74,9 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
   for (int i = 0; i < ntypes; i++)
-    radelem[i + 1] =
-        utils::numeric(FLERR, arg[6 + i], false, lmp);
+    radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
-    wjelem[i + 1] =
-        utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
+    wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
@@ -139,6 +138,10 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
       if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
+    } else if (strcmp(arg[iarg], "bikflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
+      bikflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
     } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
       if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);

From 0157a7d0d37f88b55afd94ef8aee3bfc87714e6b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Jul 2022 05:49:07 -0400
Subject: [PATCH 496/585] make certain to switch to the expected source folder
 when building n2p2 lib

---
 cmake/Modules/Packages/ML-HDNNP.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/ML-HDNNP.cmake b/cmake/Modules/Packages/ML-HDNNP.cmake
index 71f024aedd..f71d08f3ab 100644
--- a/cmake/Modules/Packages/ML-HDNNP.cmake
+++ b/cmake/Modules/Packages/ML-HDNNP.cmake
@@ -77,7 +77,7 @@ if(DOWNLOAD_N2P2)
     UPDATE_COMMAND ""
     CONFIGURE_COMMAND ""
     PATCH_COMMAND sed -i -e "s/\\(MPI_\\(P\\|Unp\\)ack(\\)/\\1(void *) /" src/libnnpif/LAMMPS/InterfaceLammps.cpp
-    BUILD_COMMAND ${N2P2_MAKE} -f makefile libnnpif ${N2P2_BUILD_OPTIONS}
+    BUILD_COMMAND ${N2P2_MAKE} -C <SOURCE_DIR>/src -f makefile libnnpif ${N2P2_BUILD_OPTIONS}
     BUILD_ALWAYS YES
     INSTALL_COMMAND ""
     BUILD_IN_SOURCE 1

From 957a8c85a91e2880809d79fb9c60eb039798d7c9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Jul 2022 09:26:23 -0400
Subject: [PATCH 497/585] formatting corrections and minor tweaks to the Argon
 viscosity howto

---
 doc/src/Howto_viscosity.rst | 17 ++++++++---------
 1 file changed, 8 insertions(+), 9 deletions(-)

diff --git a/doc/src/Howto_viscosity.rst b/doc/src/Howto_viscosity.rst
index 94be9589e0..3c97628179 100644
--- a/doc/src/Howto_viscosity.rst
+++ b/doc/src/Howto_viscosity.rst
@@ -65,7 +65,7 @@ liquid Ar via the GK formalism:
 
 .. code-block:: LAMMPS
 
-# Sample LAMMPS input script for viscosity of liquid Ar
+   # Sample LAMMPS input script for viscosity of liquid Ar
 
    units       real
    variable    T equal 200.0       # run temperature
@@ -107,7 +107,7 @@ liquid Ar via the GK formalism:
    # viscosity calculation, switch to NVE if desired
 
    velocity     all create $T 102486 mom yes rot yes dist gaussian
-   #fix          NVT all nvt temp $T $T 10 drag 0.2
+   fix          NVT all nvt temp $T $T 10 drag 0.2
    #unfix       NVT
    #fix         NVE all nve
 
@@ -116,17 +116,16 @@ liquid Ar via the GK formalism:
    variable     pxz equal pxz
    variable     pyz equal pyz
    fix          SS all ave/correlate $s $p $d &
-   v_pxy v_pxz v_pyz type auto file S0St.dat ave running
+                v_pxy v_pxz v_pyz type auto file S0St.dat ave running
    variable     scale equal ${convert}/(${kB}*$T)*$V*$s*${dt}
    variable     v11 equal trap(f_SS[3])*${scale}
    variable     v22 equal trap(f_SS[4])*${scale}
    variable     v33 equal trap(f_SS[5])*${scale}
-   compute msd all msd com yes
-   thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33 c_msd[*]
+   thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33
    run          100000
    variable     v equal (v_v11+v_v22+v_v33)/3.0
    variable     ndens equal count(all)/vol
-   print        "average viscosity: $v [Pa.s] @ $T K, ${ndens} /A^3"
+   print        "average viscosity: $v [Pa.s] @ $T K, ${ndens} atoms/A^3"
 
 The fifth method is related to the above Green-Kubo method,
 but uses the Einstein formulation, analogous to the Einstein
@@ -135,9 +134,9 @@ time-integrated momentum fluxes play the role of Cartesian
 coordinates, whose mean-square displacement increases linearly
 with time at sufficiently long times.
 
-The sixth is periodic perturbation method. It is also a non-equilibrium MD method.
-However, instead of measure the momentum flux in response of applied velocity gradient,
-it measures the velocity profile in response of applied stress.
+The sixth is the periodic perturbation method, which is also a non-equilibrium MD method.
+However, instead of measuring the momentum flux in response to an applied velocity gradient,
+it measures the velocity profile in response to applied stress.
 A cosine-shaped periodic acceleration is added to the system via the
 :doc:`fix accelerate/cos <fix_accelerate_cos>` command,
 and the :doc:`compute viscosity/cos<compute_viscosity_cos>` command is used to monitor the

From ae7215037d5e4601bb8d2563548290cab8acb131 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 1 Jul 2022 11:20:51 -0600
Subject: [PATCH 498/585] Finish porting pair MEAM to Kokkos

---
 doc/src/Commands_pair.rst           |   2 +-
 doc/src/package.rst                 |  18 +-
 doc/src/pair_meam.rst               |   9 +
 src/KOKKOS/Install.sh               |  16 +-
 src/KOKKOS/comm_kokkos.cpp          |  82 +++-
 src/KOKKOS/comm_kokkos.h            |   2 +
 src/KOKKOS/kokkos.cpp               |  27 +-
 src/KOKKOS/kokkos.h                 |   2 +
 src/KOKKOS/kokkos_base.h            |   4 +
 src/KOKKOS/math_special_kokkos.cpp  | 251 ++++++++---
 src/KOKKOS/math_special_kokkos.h    | 221 ++++++++--
 src/KOKKOS/meam_dens_final_kokkos.h | 267 +++++-------
 src/KOKKOS/meam_dens_init_kokkos.h  | 646 +++++++++++++++-------------
 src/KOKKOS/meam_force_kokkos.h      | 374 ++++++++--------
 src/KOKKOS/meam_funcs_kokkos.h      | 182 ++++----
 src/KOKKOS/meam_impl_kokkos.h       |  17 +-
 src/KOKKOS/meam_kokkos.h            | 136 +++---
 src/KOKKOS/meam_setup_done_kokkos.h |  97 ++---
 src/KOKKOS/pair_meam_kokkos.cpp     | 625 ++++++++++++++++-----------
 src/KOKKOS/pair_meam_kokkos.h       | 133 ++----
 src/MEAM/meam.h                     |   8 +-
 src/MEAM/meam_impl.cpp              |   3 +
 src/MEAM/pair_meam.cpp              |   3 +-
 src/MEAM/pair_meam.h                |   2 +-
 src/pair.cpp                        |   1 +
 src/pair.h                          |   1 +
 26 files changed, 1806 insertions(+), 1323 deletions(-)

diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index f902b40b29..11334ea2d1 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -194,7 +194,7 @@ OPT.
    * :doc:`lubricateU/poly <pair_lubricateU>`
    * :doc:`mdpd <pair_mesodpd>`
    * :doc:`mdpd/rhosum <pair_mesodpd>`
-   * :doc:`meam <pair_meam>`
+   * :doc:`meam (k) <pair_meam>`
    * :doc:`meam/spline (o) <pair_meam_spline>`
    * :doc:`meam/sw/spline <pair_meam_sw_spline>`
    * :doc:`mesocnt <pair_mesocnt>`
diff --git a/doc/src/package.rst b/doc/src/package.rst
index 8f9a65b2cc..6ff34515cf 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -71,7 +71,7 @@ Syntax
            *no_affinity* values = none
        *kokkos* args = keyword value ...
          zero or more keyword/value pairs may be appended
-         keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* *comm/pair/forward* *comm/fix/forward* or *comm/reverse* or *gpu/aware* or *pair/only*
+         keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* *comm/pair/forward* *comm/fix/forward* or *comm/reverse* or *comm/pair/reverse* or *gpu/aware* or *pair/only*
            *neigh* value = *full* or *half*
              full = full neighbor list
              half = half neighbor list built in thread-safe manner
@@ -96,6 +96,7 @@ Syntax
            *comm/pair/forward* value = *no* or *device*
            *comm/fix/forward* value = *no* or *device*
            *comm/reverse* value = *no* or *host* or *device*
+           *comm/pair/reverse* value = *no* or *device*
              no = perform communication pack/unpack in non-KOKKOS mode
              host = perform pack/unpack on host (e.g. with OpenMP threading)
              device = perform pack/unpack on device (e.g. on GPU)
@@ -500,7 +501,7 @@ rule of thumb may give too large a binsize and the default should be
 overridden with a smaller value.
 
 The *comm* and *comm/exchange* and *comm/forward* and *comm/pair/forward*
-and *comm/fix/forward* and comm/reverse*
+and *comm/fix/forward* and *comm/reverse* and *comm/pair/reverse*
 keywords determine whether the host or device performs the packing and
 unpacking of data when communicating per-atom data between processors.
 "Exchange" communication happens only on timesteps that neighbor lists
@@ -521,9 +522,16 @@ packing/unpacking data for the communication. A value of *host* means to
 use the host, typically a multi-core CPU, and perform the
 packing/unpacking in parallel with threads. A value of *device* means to
 use the device, typically a GPU, to perform the packing/unpacking
-operation. If a value of *host* is used for the *comm/pair/forward* or
-*comm/fix/forward* keyword, it will be automatically be changed to *no*
-since these keywords don't support *host* mode.
+operation.
+
+For the *comm/pair/forward* or *comm/fix/forward* or *comm/pair/reverse*
+keywords, if a value of *host* is used it will be automatically
+be changed to *no* since these keywords don't support *host* mode. The
+value of *no* will also always be used when running on the CPU, i.e. setting
+the value to *device* will have no effect if the pair/fix style is 
+running on the CPU. For the *comm/fix/forward* or *comm/pair/reverse*
+keywords, not all styles support *device* mode and in that case will run
+in *no* mode instead.
 
 The optimal choice for these keywords depends on the input script and
 the hardware used. The *no* value is useful for verifying that the
diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst
index afa89e10ca..eac8449b21 100644
--- a/doc/src/pair_meam.rst
+++ b/doc/src/pair_meam.rst
@@ -1,8 +1,11 @@
 .. index:: pair_style meam
+.. index:: pair_style meam/kk
 
 pair_style meam command
 =========================
 
+Accelerator Variants: *meam/kk*
+
 Syntax
 """"""
 
@@ -347,6 +350,12 @@ Most published MEAM parameter sets use the default values *attrac* = *repulse* =
 Setting *repuls* = *attrac* = *delta* corresponds to the form used in several
 recent published MEAM parameter sets, such as :ref:`(Valone) <Valone>`
 
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 .. note::
 
    The default form of the *erose* expression in LAMMPS was corrected
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 952f21e403..314205ea3e 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -182,6 +182,13 @@ action kokkos_base.h
 action kokkos_base_fft.h fft3d.h
 action kokkos_few.h
 action kokkos_type.h
+action meam_kokkos.h meam.h
+action meam_dens_final_kokkos.h meam_dens_final.cpp
+action meam_dens_init_kokkos.h meam_dens_init.cpp
+action meam_force_kokkos.h meam_force.cpp
+action meam_funcs_kokkos.h meam_funcs.cpp
+action meam_impl_kokkos.h meam_impl.cpp
+action meam_setup_done_kokkos.h meam_setup_done.cpp
 action memory_kokkos.h
 action modify_kokkos.cpp
 action modify_kokkos.h
@@ -207,13 +214,6 @@ action nbin_ssa_kokkos.cpp nbin_ssa.cpp
 action nbin_ssa_kokkos.h nbin_ssa.h
 action math_special_kokkos.cpp
 action math_special_kokkos.h
-action meam_setup_done_kokkos.h meam_setup_done.cpp
-action meam_kokkos.h meam.h
-action meam_impl_kokkos.h meam_impl.cpp
-action meam_funcs_kokkos.h meam_funcs.cpp
-action meam_force_kokkos.h meam_force.cpp
-action meam_dens_init_kokkos.h meam_dens_init.cpp
-action meam_dens_final_kokkos.h meam_dens_final.cpp
 action min_cg_kokkos.cpp
 action min_cg_kokkos.h
 action min_kokkos.cpp
@@ -294,8 +294,8 @@ action pair_lj_gromacs_kokkos.cpp pair_lj_gromacs.cpp
 action pair_lj_gromacs_kokkos.h pair_lj_gromacs.h
 action pair_lj_sdk_kokkos.cpp pair_lj_sdk.cpp
 action pair_lj_sdk_kokkos.h pair_lj_sdk.h
-action pair_meam_kokkos.h pair_meam.h
 action pair_meam_kokkos.cpp pair_meam.cpp
+action pair_meam_kokkos.h pair_meam.h
 action pair_morse_kokkos.cpp
 action pair_morse_kokkos.h
 action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 4883838273..fea5864225 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -109,6 +109,7 @@ void CommKokkos::init()
   exchange_comm_classic = lmp->kokkos->exchange_comm_classic;
   forward_comm_classic = lmp->kokkos->forward_comm_classic;
   forward_pair_comm_classic = lmp->kokkos->forward_pair_comm_classic;
+  reverse_pair_comm_classic = lmp->kokkos->reverse_pair_comm_classic;
   forward_fix_comm_classic = lmp->kokkos->forward_fix_comm_classic;
   reverse_comm_classic = lmp->kokkos->reverse_comm_classic;
   exchange_comm_on_host = lmp->kokkos->exchange_comm_on_host;
@@ -478,12 +479,13 @@ void CommKokkos::forward_comm_device(Pair *pair)
   int nsize = pair->comm_forward;
   KokkosBase* pairKKBase = dynamic_cast<KokkosBase*>(pair);
 
+  int nmax = max_buf_pair;
   for (iswap = 0; iswap < nswap; iswap++) {
-    int n = MAX(max_buf_pair,nsize*sendnum[iswap]);
-    n = MAX(n,nsize*recvnum[iswap]);
-    if (n > max_buf_pair)
-      grow_buf_pair(n);
+    nmax = MAX(nmax,nsize*sendnum[iswap]);
+    nmax = MAX(nmax,nsize*recvnum[iswap]);
   }
+  if (nmax > max_buf_pair)
+    grow_buf_pair(nmax);
 
   for (iswap = 0; iswap < nswap; iswap++) {
 
@@ -545,8 +547,76 @@ void CommKokkos::grow_buf_fix(int n) {
 
 void CommKokkos::reverse_comm(Pair *pair)
 {
-  k_sendlist.sync<LMPHostType>();
-  CommBrick::reverse_comm(pair);
+  if (pair->execution_space == Host || !pair->reverse_comm_device || reverse_pair_comm_classic) {
+    k_sendlist.sync<LMPHostType>();
+    CommBrick::reverse_comm(pair);
+  } else {
+    k_sendlist.sync<LMPDeviceType>();
+    reverse_comm_device<LMPDeviceType>(pair);
+  }
+}
+
+template<class DeviceType>
+void CommKokkos::reverse_comm_device(Pair *pair)
+{
+  int iswap,n;
+  MPI_Request request;
+  DAT::tdual_xfloat_1d k_buf_tmp;
+
+  KokkosBase* pairKKBase = dynamic_cast<KokkosBase*>(pair);
+
+  int nsize = MAX(pair->comm_reverse,pair->comm_reverse_off);
+
+  int nmax = max_buf_pair;
+  for (iswap = 0; iswap < nswap; iswap++) {
+    nmax = MAX(nmax,nsize*sendnum[iswap]);
+    nmax = MAX(nmax,nsize*recvnum[iswap]);
+  }
+  if (nmax > max_buf_pair)
+    grow_buf_pair(nmax);
+
+  for (iswap = nswap-1; iswap >= 0; iswap--) {
+
+    // pack buffer
+
+    n = pairKKBase->pack_reverse_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_send_pair);
+    DeviceType().fence();
+
+    // exchange with another proc
+    // if self, set recv buffer to send buffer
+
+    double* buf_send_pair;
+    double* buf_recv_pair;
+    if (lmp->kokkos->gpu_aware_flag) {
+      buf_send_pair = k_buf_send_pair.view<DeviceType>().data();
+      buf_recv_pair = k_buf_recv_pair.view<DeviceType>().data();
+    } else {
+      k_buf_send_pair.modify<DeviceType>();
+      k_buf_send_pair.sync<LMPHostType>();
+      buf_send_pair = k_buf_send_pair.h_view.data();
+      buf_recv_pair = k_buf_recv_pair.h_view.data();
+    }
+
+    if (sendproc[iswap] != me) {
+      if (sendnum[iswap])
+        MPI_Irecv(buf_recv_pair,nsize*sendnum[iswap],MPI_DOUBLE,sendproc[iswap],0,world,&request);
+      if (recvnum[iswap])
+        MPI_Send(buf_send_pair,n,MPI_DOUBLE,recvproc[iswap],0,world);
+      if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
+
+      if (!lmp->kokkos->gpu_aware_flag) {
+        k_buf_recv_pair.modify<LMPHostType>();
+        k_buf_recv_pair.sync<DeviceType>();
+      }
+      k_buf_tmp = k_buf_recv_pair;
+    } else k_buf_tmp = k_buf_send_pair;
+
+    // unpack buffer
+
+    pairKKBase->unpack_reverse_comm_kokkos(sendnum[iswap],k_sendlist,
+                                       iswap,k_buf_tmp);
+    DeviceType().fence();
+  }
 }
 
 void CommKokkos::forward_comm(Dump *dump)
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index 3fcce82e2c..80736c1f92 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -27,6 +27,7 @@ class CommKokkos : public CommBrick {
   bool exchange_comm_classic;
   bool forward_comm_classic;
   bool forward_pair_comm_classic;
+  bool reverse_pair_comm_classic;
   bool forward_fix_comm_classic;
   bool reverse_comm_classic;
   bool exchange_comm_on_host;
@@ -58,6 +59,7 @@ class CommKokkos : public CommBrick {
   template<class DeviceType> void forward_comm_device(int dummy);
   template<class DeviceType> void reverse_comm_device();
   template<class DeviceType> void forward_comm_device(Pair *pair);
+  template<class DeviceType> void reverse_comm_device(Pair *pair);
   template<class DeviceType> void forward_comm_device(Fix *fix, int size=0);
   template<class DeviceType> void exchange_device();
   template<class DeviceType> void borders_device();
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 18f05fa281..3ecce0d75d 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -91,6 +91,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   exchange_comm_changed = 0;
   forward_comm_changed = 0;
   forward_pair_comm_changed = 0;
+  reverse_pair_comm_changed = 0;
   forward_fix_comm_changed = 0;
   reverse_comm_changed = 0;
 
@@ -239,7 +240,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     newtonflag = 0;
 
     exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
-    forward_pair_comm_classic = forward_fix_comm_classic = 0;
+    forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 0;
 
     exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
   } else {
@@ -253,7 +254,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     newtonflag = 1;
 
     exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 1;
-    forward_pair_comm_classic = forward_fix_comm_classic = 1;
+    forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 1;
 
     exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
   }
@@ -394,17 +395,17 @@ void KokkosLMP::accelerator(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
       if (strcmp(arg[iarg+1],"no") == 0) {
         exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 1;
-        forward_pair_comm_classic = forward_fix_comm_classic = 1;
+        forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 1;
 
         exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
       } else if (strcmp(arg[iarg+1],"host") == 0) {
         exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
-        forward_pair_comm_classic = forward_fix_comm_classic = 1;
+        forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 1;
 
         exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 1;
       } else if (strcmp(arg[iarg+1],"device") == 0) {
         exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
-        forward_pair_comm_classic = forward_fix_comm_classic = 0;
+        forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 0;
 
         exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
       } else error->all(FLERR,"Illegal package kokkos command");
@@ -441,6 +442,14 @@ void KokkosLMP::accelerator(int narg, char **arg)
       else error->all(FLERR,"Illegal package kokkos command");
       forward_pair_comm_changed = 0;
       iarg += 2;
+    } else if (strcmp(arg[iarg],"comm/pair/reverse") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
+      if (strcmp(arg[iarg+1],"no") == 0) reverse_pair_comm_classic = 1;
+      else if (strcmp(arg[iarg+1],"host") == 0) reverse_pair_comm_classic = 1;
+      else if (strcmp(arg[iarg+1],"device") == 0) reverse_pair_comm_classic = 0;
+      else error->all(FLERR,"Illegal package kokkos command");
+      reverse_pair_comm_changed = 0;
+      iarg += 2;
     } else if (strcmp(arg[iarg],"comm/fix/forward") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
       if (strcmp(arg[iarg+1],"no") == 0) forward_fix_comm_classic = 1;
@@ -515,6 +524,10 @@ void KokkosLMP::accelerator(int narg, char **arg)
       forward_pair_comm_classic = 1;
       forward_pair_comm_changed = 1;
     }
+    if (reverse_pair_comm_classic == 0) {
+      reverse_pair_comm_classic = 1;
+      reverse_pair_comm_changed = 1;
+    }
     if (forward_fix_comm_classic == 0) {
       forward_fix_comm_classic = 1;
       forward_fix_comm_changed = 1;
@@ -540,6 +553,10 @@ void KokkosLMP::accelerator(int narg, char **arg)
       forward_pair_comm_classic = 0;
       forward_pair_comm_changed = 0;
     }
+    if (reverse_pair_comm_changed) {
+      reverse_pair_comm_classic = 0;
+      reverse_pair_comm_changed = 0;
+    }
     if (forward_fix_comm_changed) {
       forward_fix_comm_classic = 0;
       forward_fix_comm_changed = 0;
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 07d172e524..1cecd69c5f 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -30,6 +30,7 @@ class KokkosLMP : protected Pointers {
   int exchange_comm_classic;
   int forward_comm_classic;
   int forward_pair_comm_classic;
+  int reverse_pair_comm_classic;
   int forward_fix_comm_classic;
   int reverse_comm_classic;
   int exchange_comm_on_host;
@@ -38,6 +39,7 @@ class KokkosLMP : protected Pointers {
   int exchange_comm_changed;
   int forward_comm_changed;
   int forward_pair_comm_changed;
+  int reverse_pair_comm_changed;
   int forward_fix_comm_changed;
   int reverse_comm_changed;
   int nthreads,ngpus;
diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h
index f18d55eec2..c593f0ae60 100644
--- a/src/KOKKOS/kokkos_base.h
+++ b/src/KOKKOS/kokkos_base.h
@@ -29,6 +29,10 @@ class KokkosBase {
                                        int, int *) {return 0;};
   virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {}
 
+  virtual int pack_reverse_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {return 0;};
+  virtual void unpack_reverse_comm_kokkos(int, DAT::tdual_int_2d,
+                                          int, DAT::tdual_xfloat_1d &) {}
+
   // Fix
   virtual int pack_forward_comm_fix_kokkos(int, DAT::tdual_int_2d,
                                            int, DAT::tdual_xfloat_1d &,
diff --git a/src/KOKKOS/math_special_kokkos.cpp b/src/KOKKOS/math_special_kokkos.cpp
index 89f6586581..eca64fbb4e 100644
--- a/src/KOKKOS/math_special_kokkos.cpp
+++ b/src/KOKKOS/math_special_kokkos.cpp
@@ -1,11 +1,202 @@
 // clang-format off
-
 #include "math_special_kokkos.h"
+
 #include <cmath>
-#include <cstdint>
+#include <cstdint> // IWYU pragma: keep
+#include <limits>
 
 using namespace LAMMPS_NS;
 
+static constexpr int nmaxfactorial = 167;
+
+/* ----------------------------------------------------------------------
+   factorial n table, size nmaxfactorial+1
+------------------------------------------------------------------------- */
+
+static const double nfac_table[] = {
+  1,
+  1,
+  2,
+  6,
+  24,
+  120,
+  720,
+  5040,
+  40320,
+  362880,
+  3628800,
+  39916800,
+  479001600,
+  6227020800,
+  87178291200,
+  1307674368000,
+  20922789888000,
+  355687428096000,
+  6.402373705728e+15,
+  1.21645100408832e+17,
+  2.43290200817664e+18,
+  5.10909421717094e+19,
+  1.12400072777761e+21,
+  2.5852016738885e+22,
+  6.20448401733239e+23,
+  1.5511210043331e+25,
+  4.03291461126606e+26,
+  1.08888694504184e+28,
+  3.04888344611714e+29,
+  8.8417619937397e+30,
+  2.65252859812191e+32,
+  8.22283865417792e+33,
+  2.63130836933694e+35,
+  8.68331761881189e+36,
+  2.95232799039604e+38,
+  1.03331479663861e+40,
+  3.71993326789901e+41,
+  1.37637530912263e+43,
+  5.23022617466601e+44,
+  2.03978820811974e+46,
+  8.15915283247898e+47,
+  3.34525266131638e+49,
+  1.40500611775288e+51,
+  6.04152630633738e+52,
+  2.65827157478845e+54,
+  1.1962222086548e+56,
+  5.50262215981209e+57,
+  2.58623241511168e+59,
+  1.24139155925361e+61,
+  6.08281864034268e+62,
+  3.04140932017134e+64,
+  1.55111875328738e+66,
+  8.06581751709439e+67,
+  4.27488328406003e+69,
+  2.30843697339241e+71,
+  1.26964033536583e+73,
+  7.10998587804863e+74,
+  4.05269195048772e+76,
+  2.35056133128288e+78,
+  1.3868311854569e+80,
+  8.32098711274139e+81,
+  5.07580213877225e+83,
+  3.14699732603879e+85,
+  1.98260831540444e+87,
+  1.26886932185884e+89,
+  8.24765059208247e+90,
+  5.44344939077443e+92,
+  3.64711109181887e+94,
+  2.48003554243683e+96,
+  1.71122452428141e+98,
+  1.19785716699699e+100,
+  8.50478588567862e+101,
+  6.12344583768861e+103,
+  4.47011546151268e+105,
+  3.30788544151939e+107,
+  2.48091408113954e+109,
+  1.88549470166605e+111,
+  1.45183092028286e+113,
+  1.13242811782063e+115,
+  8.94618213078297e+116,
+  7.15694570462638e+118,
+  5.79712602074737e+120,
+  4.75364333701284e+122,
+  3.94552396972066e+124,
+  3.31424013456535e+126,
+  2.81710411438055e+128,
+  2.42270953836727e+130,
+  2.10775729837953e+132,
+  1.85482642257398e+134,
+  1.65079551609085e+136,
+  1.48571596448176e+138,
+  1.3520015276784e+140,
+  1.24384140546413e+142,
+  1.15677250708164e+144,
+  1.08736615665674e+146,
+  1.03299784882391e+148,
+  9.91677934870949e+149,
+  9.61927596824821e+151,
+  9.42689044888324e+153,
+  9.33262154439441e+155,
+  9.33262154439441e+157,
+  9.42594775983835e+159,
+  9.61446671503512e+161,
+  9.90290071648618e+163,
+  1.02990167451456e+166,
+  1.08139675824029e+168,
+  1.14628056373471e+170,
+  1.22652020319614e+172,
+  1.32464181945183e+174,
+  1.44385958320249e+176,
+  1.58824554152274e+178,
+  1.76295255109024e+180,
+  1.97450685722107e+182,
+  2.23119274865981e+184,
+  2.54355973347219e+186,
+  2.92509369349301e+188,
+  3.3931086844519e+190,
+  3.96993716080872e+192,
+  4.68452584975429e+194,
+  5.5745857612076e+196,
+  6.68950291344912e+198,
+  8.09429852527344e+200,
+  9.8750442008336e+202,
+  1.21463043670253e+205,
+  1.50614174151114e+207,
+  1.88267717688893e+209,
+  2.37217324288005e+211,
+  3.01266001845766e+213,
+  3.8562048236258e+215,
+  4.97450422247729e+217,
+  6.46685548922047e+219,
+  8.47158069087882e+221,
+  1.118248651196e+224,
+  1.48727070609069e+226,
+  1.99294274616152e+228,
+  2.69047270731805e+230,
+  3.65904288195255e+232,
+  5.01288874827499e+234,
+  6.91778647261949e+236,
+  9.61572319694109e+238,
+  1.34620124757175e+241,
+  1.89814375907617e+243,
+  2.69536413788816e+245,
+  3.85437071718007e+247,
+  5.5502938327393e+249,
+  8.04792605747199e+251,
+  1.17499720439091e+254,
+  1.72724589045464e+256,
+  2.55632391787286e+258,
+  3.80892263763057e+260,
+  5.71338395644585e+262,
+  8.62720977423323e+264,
+  1.31133588568345e+267,
+  2.00634390509568e+269,
+  3.08976961384735e+271,
+  4.78914290146339e+273,
+  7.47106292628289e+275,
+  1.17295687942641e+278,
+  1.85327186949373e+280,
+  2.94670227249504e+282,
+  4.71472363599206e+284,
+  7.59070505394721e+286,
+  1.22969421873945e+289,
+  2.0044015765453e+291,
+  3.28721858553429e+293,
+  5.42391066613159e+295,
+  9.00369170577843e+297,
+  1.503616514865e+300, // nmaxfactorial = 167
+};
+
+/* ----------------------------------------------------------------------
+   factorial n vial lookup from precomputed table
+------------------------------------------------------------------------- */
+
+double MathSpecialKokkos::factorial(const int n)
+{
+  if (n < 0 || n > nmaxfactorial)
+    return std::numeric_limits<double>::quiet_NaN();
+
+  return nfac_table[n];
+}
+
+
 /* Library libcerf:
  *   Compute complex error functions, based on a new implementation of
  *   Faddeeva's w_of_z. Also provide Dawson and Voigt functions.
@@ -477,59 +668,3 @@ double MathSpecialKokkos::erfcx_y100(const double y100)
     return 1.0;
 } /* erfcx_y100 */
 
-/* optimizer friendly implementation of exp2(x).
- *
- * strategy:
- *
- * split argument into an integer part and a fraction:
- * ipart = floor(x+0.5);
- * fpart = x - ipart;
- *
- * compute exp2(ipart) from setting the ieee754 exponent
- * compute exp2(fpart) using a pade' approximation for x in [-0.5;0.5[
- *
- * the result becomes: exp2(x) = exp2(ipart) * exp2(fpart)
- */
-
-/* IEEE 754 double precision floating point data manipulation */
-typedef union
-{
-    double   f;
-    uint64_t u;
-    struct {int32_t  i0,i1;} s;
-}  udi_t;
-
-static const double fm_exp2_q[] = {
-/*  1.00000000000000000000e0, */
-    2.33184211722314911771e2,
-    4.36821166879210612817e3
-};
-static const double fm_exp2_p[] = {
-    2.30933477057345225087e-2,
-    2.02020656693165307700e1,
-    1.51390680115615096133e3
-};
-
-double MathSpecialKokkos::exp2_x86(double x)
-{
-    double   ipart, fpart, px, qx;
-    udi_t    epart;
-
-    ipart = floor(x+0.5);
-    fpart = x - ipart;
-    epart.s.i0 = 0;
-    epart.s.i1 = (((int) ipart) + 1023) << 20;
-
-    x = fpart*fpart;
-
-    px =        fm_exp2_p[0];
-    px = px*x + fm_exp2_p[1];
-    qx =    x + fm_exp2_q[0];
-    px = px*x + fm_exp2_p[2];
-    qx = qx*x + fm_exp2_q[1];
-
-    px = px * fpart;
-
-    x = 1.0 + 2.0*(px/(qx-px));
-    return epart.f*x;
-}
diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h
index f2d23a65eb..0264cb4134 100644
--- a/src/KOKKOS/math_special_kokkos.h
+++ b/src/KOKKOS/math_special_kokkos.h
@@ -1,4 +1,3 @@
-// clang-format off
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -15,98 +14,240 @@
 #ifndef LMP_MATH_SPECIAL_KOKKOS_H
 #define LMP_MATH_SPECIAL_KOKKOS_H
 
-#include <cmath>
 #include "kokkos_type.h"
+#include <cmath>
 
 namespace LAMMPS_NS {
 
 namespace MathSpecialKokkos {
 
+  /*! Fast tabulated factorial function
+   *
+   *  This function looks up pre-computed factorial values for arguments of n = 0
+   *  to a maximum of 167, which is the maximal value representable by a double
+   *  precision floating point number.  For other values of n a NaN value is returned.
+   *
+   *  \param   n  argument (valid: 0 <= n <= 167)
+   *  \return  value of n! as double precision number or NaN */
+
+  extern double factorial(const int n);
+
+  /* optimizer friendly implementation of exp2(x).
+   *
+   * strategy:
+   *
+   * split argument into an integer part and a fraction:
+   * ipart = floor(x+0.5);
+   * fpart = x - ipart;
+   *
+   * compute exp2(ipart) from setting the ieee754 exponent
+   * compute exp2(fpart) using a pade' approximation for x in [-0.5;0.5[
+   *
+   * the result becomes: exp2(x) = exp2(ipart) * exp2(fpart)
+   */
+
+  /* IEEE 754 double precision floating point data manipulation */
+  typedef union
+  {
+    double   f;
+    uint64_t u;
+    struct {int32_t  i0,i1;} s;
+  }  udi_t;
+
+  /* double precision constants */
+  #define FM_DOUBLE_LOG2OFE  1.4426950408889634074
+
+  /*! Fast implementation of 2^x without argument checks for little endian CPUs
+   *
+   *  This function implements an optimized version of pow(2.0, x) that does not
+   *  check for valid arguments and thus may only be used where arguments are well
+   *  behaved.  The implementation makes assumptions about the layout of double
+   *  precision floating point numbers in memory and thus will only work on little
+   *  endian CPUs.  If little endian cannot be safely detected, the result of
+   *  calling pow(2.0, x) will be returned.  This function also is the basis for
+   *  the fast exponential fm_exp(x).
+   *
+   *  \param   x argument
+   *  \return  value of 2^x as double precision number */
+
+  KOKKOS_INLINE_FUNCTION
+  static double exp2_x86(double x)
+  {
+  #if defined(__BYTE_ORDER__) && (__BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__)
+      double   ipart, fpart, px, qx;
+      udi_t    epart;
+
+  const double fm_exp2_q[2] = {
+  /*  1.00000000000000000000e0, */
+      2.33184211722314911771e2,
+      4.36821166879210612817e3
+  };
+  const double fm_exp2_p[3] = {
+      2.30933477057345225087e-2,
+      2.02020656693165307700e1,
+      1.51390680115615096133e3
+  };
+
+      ipart = floor(x+0.5);
+      fpart = x - ipart;
+      epart.s.i0 = 0;
+      epart.s.i1 = (((int) ipart) + 1023) << 20;
+
+      x = fpart*fpart;
+
+      px =        fm_exp2_p[0];
+      px = px*x + fm_exp2_p[1];
+      qx =    x + fm_exp2_q[0];
+      px = px*x + fm_exp2_p[2];
+      qx = qx*x + fm_exp2_q[1];
+
+      px = px * fpart;
+
+      x = 1.0 + 2.0*(px/(qx-px));
+      return epart.f*x;
+  #else
+      return pow(2.0, x);
+  #endif
+  }
+
+  /*! Fast implementation of exp(x) for little endian CPUs
+   *
+   *  This function implements an optimized version of exp(x) for little endian CPUs.
+   *  It calls the exp2_x86(x) function with a suitable prefactor to x to return exp(x).
+   *  The implementation makes assumptions about the layout of double
+   *  precision floating point numbers in memory and thus will only work on little
+   *  endian CPUs.  If little endian cannot be safely detected, the result of
+   *  calling the exp(x) implementation in the standard math library will be returned.
+   *
+   *  \param   x argument
+   *  \return  value of e^x as double precision number */
+
+  KOKKOS_INLINE_FUNCTION
+  static double fm_exp(double x)
+  {
+  #if defined(__BYTE_ORDER__) && (__BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__)
+      if (x < -1022.0/FM_DOUBLE_LOG2OFE) return 0;
+      if (x > 1023.0/FM_DOUBLE_LOG2OFE) return INFINITY;
+      return exp2_x86(FM_DOUBLE_LOG2OFE * x);
+  #else
+      return ::exp(x);
+  #endif
+  }
+
   // support function for scaled error function complement
 
   extern double erfcx_y100(const double y100);
 
-  // fast 2**x function without argument checks for little endian CPUs
-  extern double exp2_x86(double x);
-
-  // scaled error function complement exp(x*x)*erfc(x) for coul/long styles
+  /*! Fast scaled error function complement exp(x*x)*erfc(x) for coul/long styles
+   *
+   *  This is a portable fast implementation of exp(x*x)*erfc(x) that can be used
+   *  in coul/long pair styles as a replacement for the polynomial expansion that
+   *  is/was widely used.  Unlike the polynomial expansion, that is only accurate
+   *  at the level of single precision floating point it provides full double precision
+   *  accuracy, but at comparable speed (unlike the erfc() implementation shipped
+   *  with GNU standard math library).
+   *
+   *  \param   x argument
+   *  \return  value of e^(x*x)*erfc(x) */
 
   static inline double my_erfcx(const double x)
   {
-    if (x >= 0.0) return erfcx_y100(400.0/(4.0+x));
-    else return 2.0*exp(x*x) - erfcx_y100(400.0/(4.0-x));
+    if (x >= 0.0)
+      return erfcx_y100(400.0 / (4.0 + x));
+    else
+      return 2.0 * exp(x * x) - erfcx_y100(400.0 / (4.0 - x));
   }
 
-  // exp(-x*x) for coul/long styles
+  /*! Fast implementation of exp(-x*x) for little endian CPUs for coul/long styles
+   *
+   *  This function implements an optimized version of exp(-x*x) based on exp2_x86()
+   *  for use with little endian CPUs. If little endian cannot be safely detected,
+   *  the result of calling the exp(-x*x) implementation in the standard math
+   *  library will be returned.
+   *
+   *  \param   x argument
+   *  \return  value of e^(-x*x) as double precision number */
 
   static inline double expmsq(double x)
   {
     x *= x;
-    x *= 1.4426950408889634074; // log_2(e)
-#if defined(__BYTE_ORDER__) &&  __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
+    x *= 1.4426950408889634074;    // log_2(e)
+#if defined(__BYTE_ORDER__) && __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
     return (x < 1023.0) ? exp2_x86(-x) : 0.0;
 #else
     return (x < 1023.0) ? exp2(-x) : 0.0;
 #endif
   }
 
-#define FM_DOUBLE_LOG2OFE  1.4426950408889634074
-  // fast e**x function for little endian CPUs, falls back to libc on other platforms
-  KOKKOS_INLINE_FUNCTION
-  static double fm_exp(double x)
-  {
-#if defined(__BYTE_ORDER__) && (__BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__)
-    return exp2_x86(FM_DOUBLE_LOG2OFE * x);
-#else
-    return ::exp(x);
-#endif
-  }
+  /*! Fast inline version of pow(x, 2.0)
+   *
+   *  \param   x argument
+   *  \return  x*x */
 
-  // x**2, use instead of pow(x,2.0)
   KOKKOS_INLINE_FUNCTION
-  static double square(const double &x) { return x*x; }
+  static double square(const double &x) { return x * x; }
+
+  /*! Fast inline version of pow(x, 3.0)
+   *
+   *  \param   x argument
+   *  \return  x*x */
 
-  // x**3, use instead of pow(x,3.0)
   KOKKOS_INLINE_FUNCTION
-  static double cube(const double &x) { return x*x*x; }
+  static double cube(const double &x) { return x * x * x; }
+
+  /* Fast inline version of pow(-1.0, n)
+   *
+   *  \param   n argument (integer)
+   *  \return  -1 if n is odd, 1.0 if n is even */
 
-  // return -1.0 for odd n, 1.0 for even n, like pow(-1.0,n)
   KOKKOS_INLINE_FUNCTION
   static double powsign(const int n) { return (n & 1) ? -1.0 : 1.0; }
 
-  // optimized version of pow(x,n) with n being integer
-  // up to 10x faster than pow(x,y)
+  /* Fast inline version of pow(x,n) for integer n
+   *
+   * This is a version of pow(x,n) optimized for n being integer.
+   * Speedups of up to 10x faster than pow(x,y) have been measured.
+   *
+   *  \param   n argument (integer)
+   *  \return  value of x^n */
 
   KOKKOS_INLINE_FUNCTION
-  static double powint(const double &x, const int n) {
-    double yy,ww;
+  static double powint(const double &x, const int n)
+  {
+    double yy, ww;
 
     if (x == 0.0) return 0.0;
     int nn = (n > 0) ? n : -n;
     ww = x;
 
-    for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww)
+    for (yy = 1.0; nn != 0; nn >>= 1, ww *= ww)
       if (nn & 1) yy *= ww;
 
-    return (n > 0) ? yy : 1.0/yy;
+    return (n > 0) ? yy : 1.0 / yy;
   }
 
-  // optimized version of (sin(x)/x)**n with n being a _positive_ integer
+  /* Fast inline version of (sin(x)/x)^n as used by PPPM kspace styles
+   *
+   * This is an optimized function to compute (sin(x)/x)^n as frequently used by PPPM.
+   *
+   *  \param   n argument (integer). Expected to be positive.
+   *  \return  value of (sin(x)/x)^n */
 
   KOKKOS_INLINE_FUNCTION
-  static double powsinxx(const double &x, int n) {
-    double yy,ww;
+  static double powsinxx(const double &x, int n)
+  {
+    double yy, ww;
 
     if (x == 0.0) return 1.0;
 
-    ww = sin(x)/x;
+    ww = sin(x) / x;
 
-    for (yy = 1.0; n != 0; n >>= 1, ww *=ww)
+    for (yy = 1.0; n != 0; n >>= 1, ww *= ww)
       if (n & 1) yy *= ww;
 
     return yy;
   }
-}
-}
+}    // namespace MathSpecialKokkos
+}    // namespace LAMMPS_NS
 
 #endif
diff --git a/src/KOKKOS/meam_dens_final_kokkos.h b/src/KOKKOS/meam_dens_final_kokkos.h
index b44a8af3bd..4a212d3597 100644
--- a/src/KOKKOS/meam_dens_final_kokkos.h
+++ b/src/KOKKOS/meam_dens_final_kokkos.h
@@ -3,179 +3,148 @@
 
 using namespace LAMMPS_NS;
 
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 void
-MEAMKokkos<DeviceType>::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom, double* eng_vdwl,
-                      typename ArrayTypes<DeviceType>::t_efloat_1d eatom, int ntype, typename AT::t_int_1d_randomread type, typename AT::t_int_1d_randomread fmap, int& errorflag)
+MEAMKokkos<DeviceType>::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom,
+                      typename ArrayTypes<DeviceType>::t_efloat_1d eatom, int ntype, typename AT::t_int_1d type, typename AT::t_int_1d d_map, typename AT::t_int_2d d_scale, int& errorflag, EV_FLOAT &ev_all)
 {
   EV_FLOAT ev;
-  ev.evdwl = *eng_vdwl;
   this->eflag_either = eflag_either;
   this->eflag_global = eflag_global;
   this->eflag_atom = eflag_atom;
   this->d_eatom = eatom;
   this->ntype = ntype;
   this->type = type;
-  this->fmap = fmap;
+  this->d_map = d_map;
+  this->d_scale = d_scale;
 
-  //     Complete the calculation of density
+  Kokkos::deep_copy(d_errorflag,0);
 
+  // Complete the calculation of density
+
+  copymode = 1;
   Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMDensFinal>(0,nlocal),*this,ev);
-  *eng_vdwl = ev.evdwl;
+  ev_all.evdwl =+ ev.evdwl;
+  copymode = 0;
+
+  auto h_errorflag = Kokkos::create_mirror_view_and_copy(LMPHostType(),d_errorflag);
+  errorflag = h_errorflag();
 }
 
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void MEAMKokkos<DeviceType>::operator()(TagMEAMDensFinal, const int &i, EV_FLOAT& ev) const {
 
-  lattice_t elti;
-  int m;
-  int errorflag;
   F_FLOAT rhob, G, dG, Gbar, dGbar, gam, shp[3], Z;
-  F_FLOAT B, denom, rho_bkgd;
+  F_FLOAT denom, rho_bkgd, Fl;
+  double scaleii;
 
-  // may or may not be legal
-    elti = static_cast<lattice_t>(fmap[type[i]]);
-    if (elti >= 0) {
-      d_rho1[i] = 0.0;
-      d_rho2[i] = -1.0 / 3.0 * d_arho2b[i] * d_arho2b[i];
-      d_rho3[i] = 0.0;
-      for (m = 0; m < 3; m++) {
-        d_rho1[i] = d_rho1[i] + d_arho1(i,m) * d_arho1(i,m);
-        d_rho3[i] = d_rho3[i] - 3.0 / 5.0 * d_arho3b(i,m) * d_arho3b(i,m);
-      }
-      for (m = 0; m < 6; m++) {
-        d_rho2[i] = d_rho2[i] + v2D[m] * d_arho2(i,m) * d_arho2(i,m);
-      }
-      for (m = 0; m < 10; m++) {
-        d_rho3[i] = d_rho3[i] + v3D[m] * d_arho3(i,m) * d_arho3(i,m);
-      }
+  int elti = d_map[type[i]];
+  if (elti >= 0) {
+    scaleii = d_scale(type[i],type[i]);
+    d_rho1[i] = 0.0;
+    d_rho2[i] = -1.0 / 3.0 * d_arho2b[i] * d_arho2b[i];
+    d_rho3[i] = 0.0;
+    for (int m = 0; m < 3; m++) {
+      d_rho1[i] += d_arho1(i,m) * d_arho1(i,m);
+      d_rho3[i] -= 3.0 / 5.0 * d_arho3b(i,m) * d_arho3b(i,m);
+    }
+    for (int m = 0; m < 6; m++)
+      d_rho2[i] += v2D[m] * d_arho2(i,m) * d_arho2(i,m);
+    for (int m = 0; m < 10; m++)
+      d_rho3[i] += v3D[m] * d_arho3(i,m) * d_arho3(i,m);
 
-      if (d_rho0[i] > 0.0) {
-        if (this->ialloy == 1) {
-          d_t_ave(i,0) = fdiv_zero_kk(d_t_ave(i,0), d_tsq_ave(i,0));
-          d_t_ave(i,1) = fdiv_zero_kk(d_t_ave(i,1), d_tsq_ave(i,1));
-          d_t_ave(i,2) = fdiv_zero_kk(d_t_ave(i,2), d_tsq_ave(i,2));
-        } else if (this->ialloy == 2) {
-          d_t_ave(i,0) = this->t1_meam[elti];
-          d_t_ave(i,1) = this->t2_meam[elti];
-          d_t_ave(i,2) = this->t3_meam[elti];
-        } else {
-          d_t_ave(i,0) = d_t_ave(i,0) / d_rho0[i];
-          d_t_ave(i,1) = d_t_ave(i,1) / d_rho0[i];
-          d_t_ave(i,2) = d_t_ave(i,2) / d_rho0[i];
-        }
-      }
-
-      d_gamma[i] = d_t_ave(i,0) * d_rho1[i] + d_t_ave(i,1) * d_rho2[i] + d_t_ave(i,2) * d_rho3[i];
-
-      if (d_rho0[i] > 0.0) {
-        d_gamma[i] = d_gamma[i] / (d_rho0[i] * d_rho0[i]);
-      }
-
-      // need to double check, the analogous function is
-      // Z = get_Zij(this->lattce_meam[elti][elti]); in the non-KOKKOS version?
-      Z = get_Zij(elti);
-
-      G = G_gam(d_gamma[i], this->ibar_meam[elti], errorflag);
-      if (errorflag != 0)
-      {
-        //char str[128];
-        //sprintf(str,"MEAMKokkos library error %d",errorflag);
-        //error->one(FLERR,str);
-        return;
-      }
-      get_shpfcn(this->lattce_meam[elti][elti], shp);
-      if (this->ibar_meam[elti] <= 0) {
-        Gbar = 1.0;
-        dGbar = 0.0;
+    if (d_rho0[i] > 0.0) {
+      if (ialloy == 1) {
+	d_t_ave(i,0) = fdiv_zero_kk(d_t_ave(i,0), d_tsq_ave(i,0));
+	d_t_ave(i,1) = fdiv_zero_kk(d_t_ave(i,1), d_tsq_ave(i,1));
+	d_t_ave(i,2) = fdiv_zero_kk(d_t_ave(i,2), d_tsq_ave(i,2));
+      } else if (ialloy == 2) {
+	d_t_ave(i,0) = t1_meam[elti];
+	d_t_ave(i,1) = t2_meam[elti];
+	d_t_ave(i,2) = t3_meam[elti];
       } else {
-        if (this->mix_ref_t == 1) {
-          gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
-        } else {
-          gam = (this->t1_meam[elti] * shp[0] + this->t2_meam[elti] * shp[1] + this->t3_meam[elti] * shp[2]) /
-                (Z * Z);
-        }
-        Gbar = G_gam(gam, this->ibar_meam[elti], errorflag);
-      }
-      d_rho[i] = d_rho0[i] * G;
-
-      if (this->mix_ref_t == 1) {
-        if (this->ibar_meam[elti] <= 0) {
-          Gbar = 1.0;
-          dGbar = 0.0;
-        } else {
-          gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
-          Gbar = dG_gam(gam, this->ibar_meam[elti], dGbar);
-        }
-        rho_bkgd = this->rho0_meam[elti] * Z * Gbar;
-      } else {
-        if (this->bkgd_dyn == 1) {
-          rho_bkgd = this->rho0_meam[elti] * Z;
-        } else {
-          rho_bkgd = this->rho_ref_meam[elti];
-        }
-      }
-      rhob = d_rho[i] / rho_bkgd;
-      denom = 1.0 / rho_bkgd;
-
-      G = dG_gam(d_gamma[i], this->ibar_meam[elti], dG);
-
-      d_dgamma1[i] = (G - 2 * dG * d_gamma[i]) * denom;
-
-      if (!iszero_kk(d_rho0[i])) {
-        d_dgamma2[i] = (dG / d_rho0[i]) * denom;
-      } else {
-        d_dgamma2[i] = 0.0;
-      }
-
-      //     dgamma3 is nonzero only if we are using the "mixed" rule for
-      //     computing t in the reference system (which is not correct, but
-      //     included for backward compatibility
-      if (this->mix_ref_t == 1) {
-        d_dgamma3[i] = d_rho0[i] * G * dGbar / (Gbar * Z * Z) * denom;
-      } else {
-        d_dgamma3[i] = 0.0;
-      }
-
-      B = this->A_meam[elti] * this->Ec_meam[elti][elti];
-
-      if (!iszero_kk(rhob)) {
-        if (this->emb_lin_neg == 1 && rhob <= 0) {
-          d_frhop[i] = -B;
-        } else {
-          d_frhop[i] = B * (log(rhob) + 1.0);
-        }
-        if (eflag_either != 0) {
-          if (eflag_global != 0) {
-            if (this->emb_lin_neg == 1 && rhob <= 0) {
-              //*eng_vdwl = *eng_vdwl - B * rhob;
-              ev.evdwl = ev.evdwl - B * rhob;
-            } else {
-              //*eng_vdwl = *eng_vdwl + B * rhob * log(rhob);
-              ev.evdwl = ev.evdwl + B * rhob * log(rhob);
-            }
-          }
-          if (eflag_atom != 0) {
-            if (this->emb_lin_neg == 1 && rhob <= 0) {
-              d_eatom[i] = d_eatom[i] - B * rhob;
-            } else {
-              d_eatom[i] = d_eatom[i] + B * rhob * log(rhob);
-            }
-          }
-        }
-      } else {
-        if (this->emb_lin_neg == 1) {
-          d_frhop[i] = -B;
-        } else {
-          d_frhop[i] = B;
-        }
+	d_t_ave(i,0) /= d_rho0[i];
+	d_t_ave(i,1) /= d_rho0[i];
+	d_t_ave(i,2) /= d_rho0[i];
       }
     }
-    if (errorflag)
-    {
-        //char str[128];
-        //sprintf(str,"MEAMKokkos library error %d",errorflag);
-        //error->one(FLERR,str);
+
+    d_gamma[i] = d_t_ave(i,0) * d_rho1[i] + d_t_ave(i,1) * d_rho2[i] + d_t_ave(i,2) * d_rho3[i];
+
+    if (d_rho0[i] > 0.0)
+      d_gamma[i] /= (d_rho0[i] * d_rho0[i]);
+
+    Z = get_Zij(lattce_meam[elti][elti]);
+
+    G = G_gam(d_gamma[i], ibar_meam[elti], d_errorflag());
+    if (d_errorflag() != 0)
+      return;
+
+    get_shpfcn(lattce_meam[elti][elti], stheta_meam[elti][elti], ctheta_meam[elti][elti], shp);
+    if (ibar_meam[elti] <= 0) {
+      Gbar = 1.0;
+      dGbar = 0.0;
+    } else {
+      if (mix_ref_t == 1)
+	gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
+      else
+	gam = (t1_meam[elti] * shp[0] + t2_meam[elti] * shp[1] + t3_meam[elti] * shp[2]) /
+	      (Z * Z);
+      Gbar = G_gam(gam, ibar_meam[elti], d_errorflag());
     }
+    d_rho[i] = d_rho0[i] * G;
+
+    if (mix_ref_t == 1) {
+      if (ibar_meam[elti] <= 0) {
+	Gbar = 1.0;
+	dGbar = 0.0;
+      } else {
+	gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
+	Gbar = dG_gam(gam, ibar_meam[elti], dGbar);
+      }
+      rho_bkgd = rho0_meam[elti] * Z * Gbar;
+    } else {
+      if (bkgd_dyn == 1)
+	rho_bkgd = rho0_meam[elti] * Z;
+      else
+	rho_bkgd = rho_ref_meam[elti];
+    }
+    rhob = d_rho[i] / rho_bkgd;
+    denom = 1.0 / rho_bkgd;
+
+    G = dG_gam(d_gamma[i], ibar_meam[elti], dG);
+
+    d_dgamma1[i] = (G - 2 * dG * d_gamma[i]) * denom;
+
+    if (!iszero_kk(d_rho0[i]))
+      d_dgamma2[i] = (dG / d_rho0[i]) * denom;
+    else
+      d_dgamma2[i] = 0.0;
+
+    // dgamma3 is nonzero only if we are using the "mixed" rule for
+    // computing t in the reference system (which is not correct, but
+    // included for backward compatibility
+    if (mix_ref_t == 1)
+      d_dgamma3[i] = d_rho0[i] * G * dGbar / (Gbar * Z * Z) * denom;
+    else
+      d_dgamma3[i] = 0.0;
+
+    Fl = embedding(A_meam[elti], Ec_meam[elti][elti], rhob, d_frhop[i]);
+
+    if (eflag_either) {
+      Fl *= scaleii;
+      if (eflag_global) {
+        ev.evdwl += Fl;
+      }
+      if (eflag_atom) {
+        d_eatom[i] += Fl;
+      }
+    }
+  }
 }
+
diff --git a/src/KOKKOS/meam_dens_init_kokkos.h b/src/KOKKOS/meam_dens_init_kokkos.h
index c3dfdbbcb8..bcf0e7433e 100644
--- a/src/KOKKOS/meam_dens_init_kokkos.h
+++ b/src/KOKKOS/meam_dens_init_kokkos.h
@@ -1,41 +1,45 @@
 #include "meam_kokkos.h"
-#include "math_special.h"
-#include "mpi.h"
+#include "math_special_kokkos.h"
 
 using namespace LAMMPS_NS;
 using namespace MathSpecialKokkos;
 
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 template<int NEIGHFLAG>
 KOKKOS_INLINE_FUNCTION
-void MEAMKokkos<DeviceType>::operator()(TagMEAMDensInit<NEIGHFLAG>, const int &i, EV_FLOAT &ev) const {
+void MEAMKokkos<DeviceType>::operator()(TagMEAMDensInit<NEIGHFLAG>, const int &i) const {
   int ii, offsetval;
   ii = d_ilist_half[i];
   offsetval = d_offset[i];
-  //     Compute screening function and derivatives
+  // compute screening function and derivatives
   this->template getscreen<NEIGHFLAG>(ii, offsetval, x, d_numneigh_half, 
-            d_numneigh_full, ntype, type, fmap);
+            d_numneigh_full, ntype, type, d_map);
 
-  //     Calculate intermediate density terms to be communicated
-  this->template calc_rho1<NEIGHFLAG>(ii, ntype, type, fmap, x, d_numneigh_half, offsetval);
-  ev.evdwl += d_numneigh_half[i];
+  // calculate intermediate density terms to be communicated
+  this->template calc_rho1<NEIGHFLAG>(ii, ntype, type, d_map, x, d_numneigh_half, offsetval);
 }
 
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void MEAMKokkos<DeviceType>::operator()(TagMEAMInitialize, const int &i) const {
-    d_rho0[i] = 0.0;
-    d_arho2b[i] = 0.0;
-    d_arho1(i,0) = d_arho1(i,1) = d_arho1(i,2) = 0.0;
-    for (int j = 0; j < 6; j++)
-      d_arho2(i,j) = 0.0;
-    for (int j = 0; j < 10; j++)
-      d_arho3(i,j) = 0.0;
-    d_arho3b(i,0) = d_arho3b(i,1) = d_arho3b(i,2) = 0.0;
-    d_t_ave(i,0) = d_t_ave(i,1) = d_t_ave(i,2) = 0.0;
-    d_tsq_ave(i,0) = d_tsq_ave(i,1) = d_tsq_ave(i,2) = 0.0;
+void MEAMKokkos<DeviceType>::operator()(TagMEAMZero, const int &i) const {
+  d_rho0[i] = 0.0;
+  d_arho2b[i] = 0.0;
+  d_arho1(i,0) = d_arho1(i,1) = d_arho1(i,2) = 0.0;
+  for (int j = 0; j < 6; j++)
+    d_arho2(i,j) = 0.0;
+  for (int j = 0; j < 10; j++)
+    d_arho3(i,j) = 0.0;
+  d_arho3b(i,0) = d_arho3b(i,1) = d_arho3b(i,2) = 0.0;
+  d_t_ave(i,0) = d_t_ave(i,1) = d_t_ave(i,2) = 0.0;
+  d_tsq_ave(i,0) = d_tsq_ave(i,1) = d_tsq_ave(i,2) = 0.0;
 }
 
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 void
 MEAMKokkos<DeviceType>::meam_dens_setup(int atom_nmax, int nall, int n_neigh)
@@ -155,20 +159,21 @@ MEAMKokkos<DeviceType>::meam_dens_setup(int atom_nmax, int nall, int n_neigh)
 
   // zero out local arrays
 
-   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagMEAMInitialize>(0, nall),*this);   
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagMEAMZero>(0, nall),*this);
+  copymode = 0;
 }
 
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 void
-MEAMKokkos<DeviceType>::meam_dens_init(int inum_half, int ntype, typename AT::t_int_1d_randomread type, typename AT::t_int_1d_randomread fmap, typename AT::t_x_array_randomread x, typename AT::t_int_1d_randomread d_numneigh_half, typename AT::t_int_1d_randomread d_numneigh_full,
-                     int *fnoffset, typename AT::t_int_1d_randomread d_ilist_half, typename AT::t_neighbors_2d d_neighbors_half, typename AT::t_neighbors_2d d_neighbors_full, typename AT::t_int_1d_randomread d_offset, int neighflag)
+MEAMKokkos<DeviceType>::meam_dens_init(int inum_half, int ntype, typename AT::t_int_1d type, typename AT::t_int_1d d_map, typename AT::t_x_array x, typename AT::t_int_1d d_numneigh_half, typename AT::t_int_1d d_numneigh_full,
+                     typename AT::t_int_1d d_ilist_half, typename AT::t_neighbors_2d d_neighbors_half, typename AT::t_neighbors_2d d_neighbors_full, typename AT::t_int_1d d_offset, int neighflag, int need_dup)
 {
-  EV_FLOAT ev;
- 
-  ev.evdwl = 0; 
   this->ntype = ntype;
   this->type = type;
-  this->fmap = fmap;
+  this->d_map = d_map;
   this->x = x;
   this->d_numneigh_half = d_numneigh_half;
   this->d_numneigh_full = d_numneigh_full;
@@ -176,298 +181,325 @@ MEAMKokkos<DeviceType>::meam_dens_init(int inum_half, int ntype, typename AT::t_
   this->d_neighbors_half = d_neighbors_half;
   this->d_neighbors_full = d_neighbors_full;
   this->d_offset = d_offset;
-  if (neighflag == FULL)
-      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMDensInit<FULL> >(0,inum_half),*this, ev);
-  else if (neighflag == HALF)
-      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMDensInit<HALF> >(0,inum_half),*this, ev);
+  this->nlocal = nlocal;
+
+  if (need_dup) {
+    dup_rho0 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_rho0);
+    dup_arho2b = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_arho2b);
+    dup_arho1 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_arho1);
+    dup_arho2 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_arho2);
+    dup_arho3 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_arho3);
+    dup_arho3b = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_arho3b);
+    dup_t_ave = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_t_ave);
+    dup_tsq_ave = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_tsq_ave);
+  } else {
+    ndup_rho0 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_rho0);
+    ndup_arho2b = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_arho2b);
+    ndup_arho1 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_arho1);
+    ndup_arho2 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_arho2);
+    ndup_arho3 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_arho3);
+    ndup_arho3b = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_arho3b);
+    ndup_t_ave = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_t_ave);
+    ndup_tsq_ave = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_tsq_ave);
+  }
+
+  copymode = 1;
+  if (neighflag == HALF)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagMEAMDensInit<HALF> >(0,inum_half),*this);
   else if (neighflag == HALFTHREAD)
-      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMDensInit<HALFTHREAD> >(0,inum_half),*this, ev);
-  *fnoffset = (int)ev.evdwl;
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagMEAMDensInit<HALFTHREAD> >(0,inum_half),*this);
+  copymode = 0;
+
+  if (need_dup) {
+    Kokkos::Experimental::contribute(d_rho0, dup_rho0);
+    Kokkos::Experimental::contribute(d_arho2b, dup_arho2b);
+    Kokkos::Experimental::contribute(d_arho1, dup_arho1);
+    Kokkos::Experimental::contribute(d_arho2, dup_arho2);
+    Kokkos::Experimental::contribute(d_arho3, dup_arho3);
+    Kokkos::Experimental::contribute(d_arho3b, dup_arho3b);
+    Kokkos::Experimental::contribute(d_t_ave, dup_t_ave);
+    Kokkos::Experimental::contribute(d_tsq_ave, dup_tsq_ave);
+
+    // free duplicated memory
+    dup_rho0 = decltype(dup_rho0)();
+    dup_arho2b = decltype(dup_arho2b)();
+    dup_arho1 = decltype(dup_arho1)();
+    dup_arho2 = decltype(dup_arho2)();
+    dup_arho3 = decltype(dup_arho3)();
+    dup_arho3b = decltype(dup_arho3b)();
+    dup_t_ave = decltype(dup_t_ave)();
+    dup_tsq_ave = decltype(dup_tsq_ave)();
+  }
 }
 
-// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 template<int NEIGHFLAG>
 KOKKOS_INLINE_FUNCTION
 void
-MEAMKokkos<DeviceType>::getscreen(int i, int offset, typename AT::t_x_array_randomread x, typename AT::t_int_1d_randomread numneigh_half,
-                typename AT::t_int_1d_randomread numneigh_full, int /*ntype*/, typename AT::t_int_1d_randomread type, typename AT::t_int_1d_randomread fmap)
+MEAMKokkos<DeviceType>::getscreen(int i, int offset, typename AT::t_x_array x, typename AT::t_int_1d d_numneigh_half,
+                typename AT::t_int_1d d_numneigh_full, int /*ntype*/, typename AT::t_int_1d type, typename AT::t_int_1d d_map)
 const {
-  int jn, j, kn, k;
-  int elti, eltj, eltk;
-  X_FLOAT xitmp, yitmp, zitmp, delxij, delyij, delzij;
-  F_FLOAT  rij2, rij;
-  X_FLOAT xjtmp, yjtmp, zjtmp, delxik, delyik, delzik;
-  F_FLOAT  rik2 /*,rik*/;
-  X_FLOAT xktmp, yktmp, zktmp, delxjk, delyjk, delzjk;
-  F_FLOAT  rjk2 /*,rjk*/;
-  X_FLOAT xik, xjk;
-  F_FLOAT sij, fcij, sfcij, dfcij, sikj, dfikj, cikj;
-  F_FLOAT Cmin, Cmax, delc, /*ebound,*/ a, coef1, coef2;
-  F_FLOAT dCikj;
-  F_FLOAT rnorm, fc, dfc, drinv;
-
-  drinv = 1.0 / this->delr_meam;
-  elti = fmap[type[i]];
+  const double drinv = 1.0 / delr_meam;
+  const int elti = d_map[type[i]];
   if (elti < 0) return;
 
-  xitmp = x(i,0);
-  yitmp = x(i,1);
-  zitmp = x(i,2);
+  const double xitmp = x(i,0);
+  const double yitmp = x(i,1);
+  const double zitmp = x(i,2);
 
-  for (jn = 0; jn < numneigh_half[i]; jn++) {
-    //j = firstneigh[jn];
-    j = d_neighbors_half(i,jn);
+  for (int jn = 0; jn < d_numneigh_half[i]; jn++) {
+    const int j = d_neighbors_half(i,jn);
 
-    eltj = fmap[type[j]];
+    const int eltj = d_map[type[j]];
     if (eltj < 0) continue;
 
-    //     First compute screening function itself, sij
-    xjtmp = x(j,0);
-    yjtmp = x(j,1);
-    zjtmp = x(j,2);
-    delxij = xjtmp - xitmp;
-    delyij = yjtmp - yitmp;
-    delzij = zjtmp - zitmp;
+    // First compute screening function itself, sij
+    const double xjtmp = x(j,0);
+    const double yjtmp = x(j,1);
+    const double zjtmp = x(j,2);
+    const double delxij = xjtmp - xitmp;
+    const double delyij = yjtmp - yitmp;
+    const double delzij = zjtmp - zitmp;
 
-    rij2 = delxij * delxij + delyij * delyij + delzij * delzij;
-    rij = sqrt(rij2);
+    const double rij2 = delxij * delxij + delyij * delyij + delzij * delzij;
 
-    double rbound = this->ebound_meam[elti][eltj] * rij2;
-    if (rij > this->rc_meam) {
-      fcij = 0.0;
-      dfcij = 0.0;
-      sij = 0.0;
-    } else {
-      rnorm = (this->rc_meam - rij) * drinv;
-      sij = 1.0;
-
-      //     if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse
-      for (kn = 0; kn < numneigh_full[i]; kn++) {
-        //k = firstneigh_full[kn];
-        k = d_neighbors_full(i,kn);
-        eltk = fmap[type[k]];
-        if (eltk < 0) continue;
-        if (k == j) continue;
-
-        delxjk = x(k,0) - xjtmp;
-        delyjk = x(k,1) - yjtmp;
-        delzjk = x(k,2) - zjtmp;
-        rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
-        if (rjk2 > rbound) continue;
-
-        delxik = x(k,0) - xitmp;
-        delyik = x(k,1) - yitmp;
-        delzik = x(k,2) - zitmp;
-        rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
-        if (rik2 > rbound) continue;
-
-        xik = rik2 / rij2;
-        xjk = rjk2 / rij2;
-        a = 1 - (xik - xjk) * (xik - xjk);
-        //     if a < 0, then ellipse equation doesn't describe this case and
-        //     atom k can't possibly screen i-j
-        if (a <= 0.0) continue;
-
-        cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
-        Cmax = this->Cmax_meam[elti][eltj][eltk];
-        Cmin = this->Cmin_meam[elti][eltj][eltk];
-        if (cikj >= Cmax) continue;
-        //     note that cikj may be slightly negative (within numerical
-        //     tolerance) if atoms are colinear, so don't reject that case here
-        //     (other negative cikj cases were handled by the test on "a" above)
-        else if (cikj <= Cmin) {
-          sij = 0.0;
-          break;
-        } else {
-       delc = Cmax - Cmin;
-          cikj = (cikj - Cmin) / delc;
-          sikj = fcut(cikj);
-        }
-        sij *= sikj;
-      }
-
-      fc = dfcut(rnorm, dfc);
-      fcij = fc;
-      dfcij = dfc * drinv;
-    }
-    //     Now compute derivatives
-    d_dscrfcn[offset+jn] = 0.0;
-    sfcij = sij * fcij;
-    if (iszero_kk(sfcij) || iszero_kk(sfcij - 1.0))
-    {
-      d_scrfcn[offset+jn] = sij;
-      d_fcpair[offset+jn] = fcij;
+    if (rij2 > cutforcesq) {
+      d_dscrfcn[offset+jn] = 0.0;
+      d_scrfcn[offset+jn] = 0.0;
+      d_fcpair[offset+jn] = 0.0;
       continue;
-      //goto LABEL_100;
     }
 
-    for (kn = 0; kn < numneigh_full[i]; kn++) {
-      //k = firstneigh_full[kn];
-      k = d_neighbors_full(i,kn);
+    // Now compute derivatives
+    const double rbound = ebound_meam[elti][eltj] * rij2;
+    const double rij = sqrt(rij2);
+    const double rnorm = (cutforce - rij) * drinv;
+    double sij = 1.0;
+
+    // if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse
+    for (int kn = 0; kn < d_numneigh_full[i]; kn++) {
+      int k = d_neighbors_full(i,kn);
       if (k == j) continue;
-      eltk = fmap[type[k]];
+      int eltk = d_map[type[k]];
       if (eltk < 0) continue;
 
-      xktmp = x(k,0);
-      yktmp = x(k,1);
-      zktmp = x(k,2);
-      delxjk = xktmp - xjtmp;
-      delyjk = yktmp - yjtmp;
-      delzjk = zktmp - zjtmp;
-      rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
+      const double xktmp = x(k,0);
+      const double yktmp = x(k,1);
+      const double zktmp = x(k,2);
+
+      const double delxjk = xktmp - xjtmp;
+      const double delyjk = yktmp - yjtmp;
+      const double delzjk = zktmp - zjtmp;
+      const double rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
       if (rjk2 > rbound) continue;
 
-      delxik = xktmp - xitmp;
-      delyik = yktmp - yitmp;
-      delzik = zktmp - zitmp;
-      rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
+      const double delxik = xktmp - xitmp;
+      const double delyik = yktmp - yitmp;
+      const double delzik = zktmp - zitmp;
+      const double rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
       if (rik2 > rbound) continue;
 
-      xik = rik2 / rij2;
-      xjk = rjk2 / rij2;
-      a = 1 - (xik - xjk) * (xik - xjk);
-      //     if a < 0, then ellipse equation doesn't describe this case and
-      //     atom k can't possibly screen i-j
+      const double xik = rik2 / rij2;
+      const double xjk = rjk2 / rij2;
+      const double a = 1 - (xik - xjk) * (xik - xjk);
+      // if a < 0, then ellipse equation doesn't describe this case and
+      // atom k can't possibly screen i-j
       if (a <= 0.0) continue;
 
-      cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
-      Cmax = this->Cmax_meam[elti][eltj][eltk];
-      Cmin = this->Cmin_meam[elti][eltj][eltk];
-      if (cikj >= Cmax) {
-        continue;
-        //     Note that cikj may be slightly negative (within numerical
-        //     tolerance) if atoms are colinear, so don't reject that case
-        //     here
-        //     (other negative cikj cases were handled by the test on "a"
-        //     above)
-        //     Note that we never have 0<cikj<Cmin here, else sij=0
-        //     (rejected above)
+      double cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
+      const double Cmax = Cmax_meam[elti][eltj][eltk];
+      const double Cmin = Cmin_meam[elti][eltj][eltk];
+      double sikj;
+      if (cikj >= Cmax) continue;
+      // note that cikj may be slightly negative (within numerical
+      // tolerance) if atoms are colinear, so don't reject that case here
+      // (other negative cikj cases were handled by the test on "a" above)
+      else if (cikj <= Cmin) {
+        sij = 0.0;
+        break;
       } else {
-        delc = Cmax - Cmin;
+        const double delc = Cmax - Cmin;
         cikj = (cikj - Cmin) / delc;
-        sikj = dfcut(cikj, dfikj);
-        coef1 = dfikj / (delc * sikj);
-        dCikj = dCfunc(rij2, rik2, rjk2);
-        d_dscrfcn[offset+jn] = d_dscrfcn[offset+jn] + coef1 * dCikj;
+        sikj = fcut(cikj);
       }
+      sij *= sikj;
+    }
+
+    double dfc;
+    const double fc = dfcut(rnorm, dfc);
+    const double fcij = fc;
+    const double dfcij = dfc * drinv;
+
+    // Now compute derivatives
+    d_dscrfcn[offset+jn] = 0.0;
+    const double sfcij = sij * fcij;
+    if (!iszero_kk(sfcij) && !isone_kk(sfcij)) {
+      for (int kn = 0; kn < d_numneigh_full[i]; kn++) {
+        const int k = d_neighbors_full(i,kn);
+        if (k == j) continue;
+        const int eltk = d_map[type[k]];
+        if (eltk < 0) continue;
+
+        const double delxjk = x(k,0) - xjtmp;
+        const double delyjk = x(k,1) - yjtmp;
+        const double delzjk = x(k,2) - zjtmp;
+        const double rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
+        if (rjk2 > rbound) continue;
+
+        const double delxik = x(k,0) - xitmp;
+        const double delyik = x(k,1) - yitmp;
+        const double delzik = x(k,2) - zitmp;
+        const double rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
+        if (rik2 > rbound) continue;
+
+        const double xik = rik2 / rij2;
+        const double xjk = rjk2 / rij2;
+        const double a = 1 - (xik - xjk) * (xik - xjk);
+        // if a < 0, then ellipse equation doesn't describe this case and
+        // atom k can't possibly screen i-j
+        if (a <= 0.0) continue;
+
+        double cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
+        const double Cmax = Cmax_meam[elti][eltj][eltk];
+        const double Cmin = Cmin_meam[elti][eltj][eltk];
+        if (cikj >= Cmax) {
+          continue;
+          // Note that cikj may be slightly negative (within numerical
+          // tolerance) if atoms are colinear, so don't reject that case
+          // here
+          // (other negative cikj cases were handled by the test on "a"
+          // above)
+          // Note that we never have 0<cikj<Cmin here, else sij=0
+          // (rejected above)
+        } else {
+          const double delc = Cmax - Cmin;
+          cikj = (cikj - Cmin) / delc;
+          double dfikj;
+          const double sikj = dfcut(cikj, dfikj);
+          const double coef1 = dfikj / (delc * sikj);
+          const double dCikj = dCfunc(rij2, rik2, rjk2);
+          d_dscrfcn[offset+jn] += coef1 * dCikj;
+        }
+      }
+      const double coef1 = sfcij;
+      const double coef2 = sij * dfcij / rij;
+      d_dscrfcn[offset+jn] = d_dscrfcn[offset+jn] * coef1 - coef2;
     }
-    coef1 = sfcij;
-    coef2 = sij * dfcij / rij;
-    d_dscrfcn[offset+jn] = d_dscrfcn[offset+jn] * coef1 - coef2;
 
-    //LABEL_100:
     d_scrfcn[offset+jn] = sij;
     d_fcpair[offset+jn] = fcij;
   }
 }
 
-// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 template<int NEIGHFLAG>
 KOKKOS_INLINE_FUNCTION
 void
-MEAMKokkos<DeviceType>::calc_rho1(int i, int /*ntype*/, typename AT::t_int_1d_randomread type, typename AT::t_int_1d_randomread fmap, typename AT::t_x_array_randomread x, typename AT::t_int_1d_randomread numneigh,
+MEAMKokkos<DeviceType>::calc_rho1(int i, int /*ntype*/, typename AT::t_int_1d type, typename AT::t_int_1d d_map, typename AT::t_x_array x, typename AT::t_int_1d d_numneigh,
                 int offset) const
 {
-  int jn, j, m, n, p, elti, eltj;
-  int nv2, nv3;
-  X_FLOAT xtmp, ytmp, ztmp, delij[3];
-  F_FLOAT rij2, rij, sij;
-  F_FLOAT ai, aj, rhoa0j, rhoa1j, rhoa2j, rhoa3j, A1j, A2j, A3j;
-  // double G,Gbar,gam,shp[3+1];
-  F_FLOAT ro0i, ro0j;
-  F_FLOAT rhoa0i, rhoa1i, rhoa2i, rhoa3i, A1i, A2i, A3i;
+  // The rho0, etc. arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
 
-  // Likely to do: replace with duplicated view for OpenMP, atomic view for GPU abstraction
-  Kokkos::View<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_rho0 = d_rho0;
-  Kokkos::View<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_arho2b = d_arho2b;
-  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_t_ave = d_t_ave;
-  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_tsq_ave = d_tsq_ave;
-  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_arho1 = d_arho1;
-  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_arho2 = d_arho2;
-  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_arho3 = d_arho3;
-  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_arho3b = d_arho3b;
+  auto v_rho0 = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_rho0),decltype(ndup_rho0)>::get(dup_rho0,ndup_rho0);
+  auto a_rho0 = v_rho0.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_arho2b = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_arho2b),decltype(ndup_arho2b)>::get(dup_arho2b,ndup_arho2b);
+  auto a_arho2b = v_arho2b.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_arho1 = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_arho1),decltype(ndup_arho1)>::get(dup_arho1,ndup_arho1);
+  auto a_arho1 = v_arho1.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_arho2 = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_arho2),decltype(ndup_arho2)>::get(dup_arho2,ndup_arho2);
+  auto a_arho2 = v_arho2.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_arho3 = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_arho3),decltype(ndup_arho3)>::get(dup_arho3,ndup_arho3);
+  auto a_arho3 = v_arho3.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_arho3b = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_arho3b),decltype(ndup_arho3b)>::get(dup_arho3b,ndup_arho3b);
+  auto a_arho3b = v_arho3b.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_t_ave = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_t_ave),decltype(ndup_t_ave)>::get(dup_t_ave,ndup_t_ave);
+  auto a_t_ave = v_t_ave.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_tsq_ave = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_tsq_ave),decltype(ndup_tsq_ave)>::get(dup_tsq_ave,ndup_tsq_ave);
+  auto a_tsq_ave = v_tsq_ave.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
 
-  elti = fmap[type[i]];
-  xtmp = x(i,0);
-  ytmp = x(i,1);
-  ztmp = x(i,2);
-  for (jn = 0; jn < numneigh[i]; jn++) {
+  const int elti = d_map[type[i]];
+  const double xtmp = x(i,0);
+  const double ytmp = x(i,1);
+  const double ztmp = x(i,2);
+  for (int jn = 0; jn < d_numneigh[i]; jn++) {
     if (!iszero_kk(d_scrfcn[offset+jn])) {
-      //j = firstneigh[jn];
-      j = d_neighbors_half(i,jn);
-      sij = d_scrfcn[offset+jn] * d_fcpair[offset+jn];
+      const int j = d_neighbors_half(i,jn);
+      const double sij = d_scrfcn[offset+jn] * d_fcpair[offset+jn];
+      double delij[3];
       delij[0] = x(j,0) - xtmp;
       delij[1] = x(j,1) - ytmp;
       delij[2] = x(j,2) - ztmp;
-      rij2 = delij[0] * delij[0] + delij[1] * delij[1] + delij[2] * delij[2];
-      if (rij2 < this->cutforcesq) {
-        eltj = fmap[type[j]];
-        rij = sqrt(rij2);
-        ai = rij / this->re_meam[elti][elti] - 1.0;
-        aj = rij / this->re_meam[eltj][eltj] - 1.0;
-        ro0i = this->rho0_meam[elti];
-        ro0j = this->rho0_meam[eltj];
-        rhoa0j = ro0j * MathSpecialKokkos::fm_exp(-this->beta0_meam[eltj] * aj) * sij;
-        rhoa1j = ro0j * MathSpecialKokkos::fm_exp(-this->beta1_meam[eltj] * aj) * sij;
-        rhoa2j = ro0j * MathSpecialKokkos::fm_exp(-this->beta2_meam[eltj] * aj) * sij;
-        rhoa3j = ro0j * MathSpecialKokkos::fm_exp(-this->beta3_meam[eltj] * aj) * sij;
-        rhoa0i = ro0i * MathSpecialKokkos::fm_exp(-this->beta0_meam[elti] * ai) * sij;
-        rhoa1i = ro0i * MathSpecialKokkos::fm_exp(-this->beta1_meam[elti] * ai) * sij;
-        rhoa2i = ro0i * MathSpecialKokkos::fm_exp(-this->beta2_meam[elti] * ai) * sij;
-        rhoa3i = ro0i * MathSpecialKokkos::fm_exp(-this->beta3_meam[elti] * ai) * sij;
-        if (this->ialloy == 1) {
-          rhoa1j = rhoa1j * this->t1_meam[eltj];
-          rhoa2j = rhoa2j * this->t2_meam[eltj];
-          rhoa3j = rhoa3j * this->t3_meam[eltj];
-          rhoa1i = rhoa1i * this->t1_meam[elti];
-          rhoa2i = rhoa2i * this->t2_meam[elti];
-          rhoa3i = rhoa3i * this->t3_meam[elti];
+      const double rij2 = delij[0] * delij[0] + delij[1] * delij[1] + delij[2] * delij[2];
+      if (rij2 < cutforcesq) {
+        const int eltj = d_map[type[j]];
+        const double rij = sqrt(rij2);
+        const double ai = rij / re_meam[elti][elti] - 1.0;
+        const double aj = rij / re_meam[eltj][eltj] - 1.0;
+        const double ro0i = rho0_meam[elti];
+        const double ro0j = rho0_meam[eltj];
+        const double rhoa0j = ro0j * MathSpecialKokkos::fm_exp(-beta0_meam[eltj] * aj) * sij;
+        double rhoa1j = ro0j * MathSpecialKokkos::fm_exp(-beta1_meam[eltj] * aj) * sij;
+        double rhoa2j = ro0j * MathSpecialKokkos::fm_exp(-beta2_meam[eltj] * aj) * sij;
+        double rhoa3j = ro0j * MathSpecialKokkos::fm_exp(-beta3_meam[eltj] * aj) * sij;
+        const double rhoa0i = ro0i * MathSpecialKokkos::fm_exp(-beta0_meam[elti] * ai) * sij;
+        double rhoa1i = ro0i * MathSpecialKokkos::fm_exp(-beta1_meam[elti] * ai) * sij;
+        double rhoa2i = ro0i * MathSpecialKokkos::fm_exp(-beta2_meam[elti] * ai) * sij;
+        double rhoa3i = ro0i * MathSpecialKokkos::fm_exp(-beta3_meam[elti] * ai) * sij;
+        if (ialloy == 1) {
+          rhoa1j *= t1_meam[eltj];
+          rhoa2j *= t2_meam[eltj];
+          rhoa3j *= t3_meam[eltj];
+          rhoa1i *= t1_meam[elti];
+          rhoa2i *= t2_meam[elti];
+          rhoa3i *= t3_meam[elti];
         }
         a_rho0[i] += rhoa0j;
         a_rho0[j] += rhoa0i;
         // For ialloy = 2, use single-element value (not average)
-        if (this->ialloy != 2) {
-          a_t_ave(i,0) = a_t_ave(i,0) + this->t1_meam[eltj] * rhoa0j;
-          a_t_ave(i,1) = a_t_ave(i,1) + this->t2_meam[eltj] * rhoa0j;
-          a_t_ave(i,2) = a_t_ave(i,2) + this->t3_meam[eltj] * rhoa0j;
-          a_t_ave(j,0) = a_t_ave(j,0) + this->t1_meam[elti] * rhoa0i;
-          a_t_ave(j,1) = a_t_ave(j,1) + this->t2_meam[elti] * rhoa0i;
-          a_t_ave(j,2) = a_t_ave(j,2) + this->t3_meam[elti] * rhoa0i;
+        if (ialloy != 2) {
+          a_t_ave(i,0) += t1_meam[eltj] * rhoa0j;
+          a_t_ave(i,1) += t2_meam[eltj] * rhoa0j;
+          a_t_ave(i,2) += t3_meam[eltj] * rhoa0j;
+          a_t_ave(j,0) += t1_meam[elti] * rhoa0i;
+          a_t_ave(j,1) += t2_meam[elti] * rhoa0i;
+          a_t_ave(j,2) += t3_meam[elti] * rhoa0i;
         }
-        if (this->ialloy == 1) {
-          a_tsq_ave(i,0) = a_tsq_ave(i,0) + this->t1_meam[eltj] * this->t1_meam[eltj] * rhoa0j;
-          a_tsq_ave(i,1) = a_tsq_ave(i,1) + this->t2_meam[eltj] * this->t2_meam[eltj] * rhoa0j;
-          a_tsq_ave(i,2) = a_tsq_ave(i,2) + this->t3_meam[eltj] * this->t3_meam[eltj] * rhoa0j;
-          a_tsq_ave(j,0) = a_tsq_ave(j,0) + this->t1_meam[elti] * this->t1_meam[elti] * rhoa0i;
-          a_tsq_ave(j,1) = a_tsq_ave(j,1) + this->t2_meam[elti] * this->t2_meam[elti] * rhoa0i;
-          a_tsq_ave(j,2) = a_tsq_ave(j,2) + this->t3_meam[elti] * this->t3_meam[elti] * rhoa0i;
+        if (ialloy == 1) {
+          a_tsq_ave(i,0) += t1_meam[eltj] * t1_meam[eltj] * rhoa0j;
+          a_tsq_ave(i,1) += t2_meam[eltj] * t2_meam[eltj] * rhoa0j;
+          a_tsq_ave(i,2) += t3_meam[eltj] * t3_meam[eltj] * rhoa0j;
+          a_tsq_ave(j,0) += t1_meam[elti] * t1_meam[elti] * rhoa0i;
+          a_tsq_ave(j,1) += t2_meam[elti] * t2_meam[elti] * rhoa0i;
+          a_tsq_ave(j,2) += t3_meam[elti] * t3_meam[elti] * rhoa0i;
         }
         a_arho2b[i] += rhoa2j;
         a_arho2b[j] += rhoa2i;
 
-        A1j = rhoa1j / rij;
-        A2j = rhoa2j / rij2;
-        A3j = rhoa3j / (rij2 * rij);
-        A1i = rhoa1i / rij;
-        A2i = rhoa2i / rij2;
-        A3i = rhoa3i / (rij2 * rij);
-        nv2 = 0;
-        nv3 = 0;
-        for (m = 0; m < 3; m++) {
+        const double A1j = rhoa1j / rij;
+        const double A2j = rhoa2j / rij2;
+        const double A3j = rhoa3j / (rij2 * rij);
+        const double A1i = rhoa1i / rij;
+        const double A2i = rhoa2i / rij2;
+        const double A3i = rhoa3i / (rij2 * rij);
+        int nv2 = 0;
+        int nv3 = 0;
+        for (int m = 0; m < 3; m++) {
           a_arho1(i,m) += A1j * delij[m];
-          a_arho1(j,m) += (-A1i * delij[m]);
+          a_arho1(j,m) += -A1i * delij[m];
           a_arho3b(i,m) += rhoa3j * delij[m] / rij;
-          a_arho3b(j,m) += (- rhoa3i * delij[m] / rij);
-          for (n = m; n < 3; n++) {
+          a_arho3b(j,m) += -rhoa3i * delij[m] / rij;
+          for (int n = m; n < 3; n++) {
             a_arho2(i,nv2) += A2j * delij[m] * delij[n];
             a_arho2(j,nv2) += A2i * delij[m] * delij[n];
-            nv2 = nv2 + 1;
-            for (p = n; p < 3; p++) {
+            nv2++;
+            for (int p = n; p < 3; p++) {
               a_arho3(i,nv3) += A3j * delij[m] * delij[n] * delij[p];
-              a_arho3(j,nv3) += (- A3i * delij[m] * delij[n] * delij[p]);
-              nv3 = nv3 + 1;
+              a_arho3(j,nv3) += -A3i * delij[m] * delij[n] * delij[p];
+              nv3++;
             }
           }
         }
@@ -476,79 +508,81 @@ MEAMKokkos<DeviceType>::calc_rho1(int i, int /*ntype*/, typename AT::t_int_1d_ra
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
 //Cutoff function and derivative
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-double MEAMKokkos<DeviceType>::dfcut(const double xi, double& dfc) const {
-    double a, a3, a4, a1m4;
-    if (xi >= 1.0) {
-      dfc = 0.0;
-      return 1.0;
-    } else if (xi <= 0.0) {
-      dfc = 0.0;
-      return 0.0;
-    } else {
-      a = 1.0 - xi;
-      a3 = a * a * a;
-      a4 = a * a3;
-      a1m4 = 1.0-a4;
+double MEAMKokkos<DeviceType>::dfcut(const double xi, double& dfc) const
+{
+  if (xi >= 1.0) {
+    dfc = 0.0;
+    return 1.0;
+  } else if (xi <= 0.0) {
+    dfc = 0.0;
+    return 0.0;
+  } else {
+    const double a = 1.0 - xi;
+    const double a3 = a * a * a;
+    const double a4 = a * a3;
+    const double a1m4 = 1.0 - a4;
 
-      dfc = 8 * a1m4 * a3;
-      return a1m4*a1m4;
-    }
+    dfc = 8 * a1m4 * a3;
+    return a1m4*a1m4;
   }
+}
 
   //-----------------------------------------------------------------------------
-  //  // Derivative of Cikj w.r.t. rij
-  //    //     Inputs: rij,rij2,rik2,rjk2
-  //      //
-  //
+  // Derivative of Cikj w.r.t. rij
+  // Inputs: rij,rij2,rik2,rjk2
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 double MEAMKokkos<DeviceType>::dCfunc(const double rij2, const double rik2, const double rjk2) const
 {
-    double rij4, a, asq, b,denom;
-
-    rij4 = rij2 * rij2;
-    a = rik2 - rjk2;
-    b = rik2 + rjk2;
-    asq = a*a;
-    denom = rij4 - asq;
-    denom = denom * denom;
-    return -4 * (-2 * rij2 * asq + rij4 * b + asq * b) / denom;
+  const double rij4 = rij2 * rij2;
+  const double a = rik2 - rjk2;
+  const double b = rik2 + rjk2;
+  const double asq = a*a;
+  double denom = rij4 - asq;
+  denom = denom * denom;
+  return -4 * (-2 * rij2 * asq + rij4 * b + asq * b) / denom;
 }
 
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void MEAMKokkos<DeviceType>::dCfunc2(const double rij2, const double rik2, const double rjk2, double& dCikj1, double& dCikj2) const
 {
-    double rij4, rik4, rjk4, a, denom;
-
-    rij4 = rij2 * rij2;
-    rik4 = rik2 * rik2;
-    rjk4 = rjk2 * rjk2;
-    a = rik2 - rjk2;
-    denom = rij4 - a * a;
-    denom = denom * denom;
-    dCikj1 = 4 * rij2 * (rij4 + rik4 + 2 * rik2 * rjk2 - 3 * rjk4 - 2 * rij2 * a) / denom;
-    dCikj2 = 4 * rij2 * (rij4 - 3 * rik4 + 2 * rik2 * rjk2 + rjk4 + 2 * rij2 * a) / denom;
-
+  const double rij4 = rij2 * rij2;
+  const double rik4 = rik2 * rik2;
+  const double rjk4 = rjk2 * rjk2;
+  const double a = rik2 - rjk2;
+  double denom = rij4 - a * a;
+  denom = denom * denom;
+  dCikj1 = 4 * rij2 * (rij4 + rik4 + 2 * rik2 * rjk2 - 3 * rjk4 - 2 * rij2 * a) / denom;
+  dCikj2 = 4 * rij2 * (rij4 - 3 * rik4 + 2 * rik2 * rjk2 + rjk4 + 2 * rij2 * a) / denom;
 }
+
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-double MEAMKokkos<DeviceType>::fcut(const double xi) const{
-    double a;
-    if (xi >= 1.0)
-      return 1.0;
-    else if (xi <= 0.0)
-      return 0.0;
-    else {
-      a = 1.0 - xi;
-      a *= a; a *= a;
-      a = 1.0 - a;
-      return a * a;
-    }
+double MEAMKokkos<DeviceType>::fcut(const double xi) const
+{
+  double a;
+  if (xi >= 1.0)
+    return 1.0;
+  else if (xi <= 0.0)
+    return 0.0;
+  else {
+    // ( 1.d0 - (1.d0 - xi)**4 )**2, but with better codegen
+    a = 1.0 - xi;
+    a *= a; a *= a;
+    a = 1.0 - a;
+    return a * a;
   }
+}
 
diff --git a/src/KOKKOS/meam_force_kokkos.h b/src/KOKKOS/meam_force_kokkos.h
index 4e061c9043..aafcf80473 100644
--- a/src/KOKKOS/meam_force_kokkos.h
+++ b/src/KOKKOS/meam_force_kokkos.h
@@ -5,106 +5,129 @@
 using namespace LAMMPS_NS;
 using namespace MathSpecialKokkos;
 
-
 template<class DeviceType>
 void
-MEAMKokkos<DeviceType>::meam_force(int inum_half, int eflag_either, int eflag_global, int eflag_atom, int vflag_atom, double* eng_vdwl,
-                 typename ArrayTypes<DeviceType>::t_efloat_1d eatom, int ntype, typename AT::t_int_1d_randomread type, typename AT::t_int_1d_randomread fmap, typename AT::t_x_array_randomread x, typename AT::t_int_1d_randomread numneigh,
-                 typename AT::t_int_1d_randomread numneigh_full, typename AT::t_f_array f, typename ArrayTypes<DeviceType>::t_virial_array vatom, typename AT::t_int_1d_randomread d_ilist_half, typename AT::t_int_1d_randomread d_offset, typename AT::t_neighbors_2d d_neighbors_half, typename AT::t_neighbors_2d d_neighbors_full, int neighflag)
+MEAMKokkos<DeviceType>::meam_force(int inum_half, int eflag_global, int eflag_atom, int vflag_global, int vflag_atom,
+                 typename ArrayTypes<DeviceType>::t_efloat_1d eatom, int ntype, typename AT::t_int_1d type, typename AT::t_int_1d d_map, typename AT::t_x_array x, typename AT::t_int_1d numneigh,
+                 typename AT::t_int_1d numneigh_full, typename AT::t_f_array f, typename ArrayTypes<DeviceType>::t_virial_array vatom, typename AT::t_int_1d d_ilist_half, typename AT::t_int_1d d_offset, typename AT::t_neighbors_2d d_neighbors_half, typename AT::t_neighbors_2d d_neighbors_full, int neighflag, int need_dup, EV_FLOAT &ev_all)
 {
-    EV_FLOAT ev;
-    ev.evdwl = *eng_vdwl;
+  EV_FLOAT ev;
 
-    this->eflag_either = eflag_either;
-    this->eflag_global = eflag_global;
-    this->eflag_atom = eflag_atom;
-    this->vflag_atom = vflag_atom;
-    this->d_eatom = eatom;
-    this->ntype = ntype;
-    this->type = type;
-    this->fmap = fmap;
-    this->x = x;
-    this->d_numneigh_half = numneigh;
-    this->d_numneigh_full = numneigh_full;
-    this->d_neighbors_half = d_neighbors_half;
-    this->d_neighbors_full = d_neighbors_full;
-    this->f = f;
-    this->d_vatom = vatom;
-    this->d_ilist_half = d_ilist_half;
-    this->d_offset = d_offset;
-  
-    if (neighflag == FULL) 
-       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMforce<FULL>>(0,inum_half),*this,ev);
-    else if (neighflag == HALF)
-       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMforce<HALF>>(0,inum_half),*this,ev);
-    else if (neighflag == HALFTHREAD)
-       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMforce<HALFTHREAD>>(0,inum_half),*this,ev);
-    *eng_vdwl = ev.evdwl;
+  this->eflag_either = eflag_either;
+  this->eflag_global = eflag_global;
+  this->eflag_atom = eflag_atom;
+  this->vflag_global = vflag_global;
+  this->vflag_atom = vflag_atom;
+  eflag_either = eflag_atom || eflag_global;
+  vflag_either = vflag_atom || vflag_global;
+  this->d_eatom = eatom;
+  this->ntype = ntype;
+  this->type = type;
+  this->d_map = d_map;
+  this->x = x;
+  this->d_numneigh_half = numneigh;
+  this->d_numneigh_full = numneigh_full;
+  this->d_neighbors_half = d_neighbors_half;
+  this->d_neighbors_full = d_neighbors_full;
+  this->f = f;
+  this->d_vatom = vatom;
+  this->d_ilist_half = d_ilist_half;
+  this->d_offset = d_offset;
+
+  if (need_dup) {
+    dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
+    if (eflag_atom) dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
+    if (vflag_atom) dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
+  } else {
+    ndup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
+    if (eflag_atom) ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
+    if (vflag_atom) ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
+  }
+
+  copymode = 1;
+  if (neighflag == HALF)
+     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMForce<HALF>>(0,inum_half),*this,ev);
+  else if (neighflag == HALFTHREAD)
+     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMForce<HALFTHREAD>>(0,inum_half),*this,ev);
+  ev_all += ev;
+  copymode = 0;
+
+  if (need_dup) {
+    Kokkos::Experimental::contribute(f, dup_f);
+    if (eflag_atom) Kokkos::Experimental::contribute(d_eatom, dup_eatom);
+    if (vflag_atom) Kokkos::Experimental::contribute(d_vatom, dup_vatom);
+
+    // free duplicated memory
+    dup_f = decltype(dup_f)();
+    if (eflag_atom) dup_eatom = decltype(dup_eatom)();
+    if (vflag_atom) dup_vatom = decltype(dup_vatom)();
+  }
 }
 
 template<class DeviceType>
 template<int NEIGHFLAG>
 KOKKOS_INLINE_FUNCTION
 void
-MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FLOAT& ev) const {
+MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FLOAT& ev) const {
   int i, j, jn, k, kn, kk, m, n, p, q;
   int nv2, nv3, elti, eltj, eltk, ind;
   X_FLOAT xitmp, yitmp, zitmp, delij[3];
-  F_FLOAT rij2, rij, rij3;
-  F_FLOAT v[6], fi[3], fj[3];
-  F_FLOAT third, sixth;
-  F_FLOAT pp, dUdrij, dUdsij, dUdrijm[3], force, forcem;
-  F_FLOAT r, recip, phi, phip;
-  F_FLOAT sij;
-  F_FLOAT a1, a1i, a1j, a2, a2i, a2j;
-  F_FLOAT a3i, a3j;
-  F_FLOAT shpi[3], shpj[3];
-  F_FLOAT ai, aj, ro0i, ro0j, invrei, invrej;
-  F_FLOAT rhoa0j, drhoa0j, rhoa0i, drhoa0i;
-  F_FLOAT rhoa1j, drhoa1j, rhoa1i, drhoa1i;
-  F_FLOAT rhoa2j, drhoa2j, rhoa2i, drhoa2i;
-  F_FLOAT a3, a3a, rhoa3j, drhoa3j, rhoa3i, drhoa3i;
-  F_FLOAT drho0dr1, drho0dr2, drho0ds1, drho0ds2;
-  F_FLOAT drho1dr1, drho1dr2, drho1ds1, drho1ds2;
-  F_FLOAT drho1drm1[3], drho1drm2[3];
-  F_FLOAT drho2dr1, drho2dr2, drho2ds1, drho2ds2;
-  F_FLOAT drho2drm1[3], drho2drm2[3];
-  F_FLOAT drho3dr1, drho3dr2, drho3ds1, drho3ds2;
-  F_FLOAT drho3drm1[3], drho3drm2[3];
-  F_FLOAT dt1dr1, dt1dr2, dt1ds1, dt1ds2;
-  F_FLOAT dt2dr1, dt2dr2, dt2ds1, dt2ds2;
-  F_FLOAT dt3dr1, dt3dr2, dt3ds1, dt3ds2;
-  F_FLOAT drhodr1, drhodr2, drhods1, drhods2, drhodrm1[3], drhodrm2[3];
-  F_FLOAT arg;
-  F_FLOAT arg1i1, arg1j1, arg1i2, arg1j2, arg1i3, arg1j3, arg3i3, arg3j3;
-  F_FLOAT dsij1, dsij2, force1, force2;
-  F_FLOAT t1i, t2i, t3i, t1j, t2j, t3j;
+  double rij2, rij, rij3;
+  double v[6], fi[3], fj[3];
+  double third, sixth;
+  double pp, dUdrij, dUdsij, dUdrijm[3], force, forcem;
+  double recip, phi, phip;
+  double sij;
+  double a1, a1i, a1j, a2, a2i, a2j;
+  double a3i, a3j;
+  double shpi[3], shpj[3];
+  double ai, aj, ro0i, ro0j, invrei, invrej;
+  double rhoa0j, drhoa0j, rhoa0i, drhoa0i;
+  double rhoa1j, drhoa1j, rhoa1i, drhoa1i;
+  double rhoa2j, drhoa2j, rhoa2i, drhoa2i;
+  double a3, a3a, rhoa3j, drhoa3j, rhoa3i, drhoa3i;
+  double drho0dr1, drho0dr2, drho0ds1, drho0ds2;
+  double drho1dr1, drho1dr2, drho1ds1, drho1ds2;
+  double drho1drm1[3], drho1drm2[3];
+  double drho2dr1, drho2dr2, drho2ds1, drho2ds2;
+  double drho2drm1[3], drho2drm2[3];
+  double drho3dr1, drho3dr2, drho3ds1, drho3ds2;
+  double drho3drm1[3], drho3drm2[3];
+  double dt1dr1, dt1dr2, dt1ds1, dt1ds2;
+  double dt2dr1, dt2dr2, dt2ds1, dt2ds2;
+  double dt3dr1, dt3dr2, dt3ds1, dt3ds2;
+  double drhodr1, drhodr2, drhods1, drhods2, drhodrm1[3], drhodrm2[3];
+  double arg;
+  double arg1i1, arg1j1, arg1i2, arg1j2, arg1i3, arg1j3, arg3i3, arg3j3;
+  double dsij1, dsij2, force1, force2;
+  double t1i, t2i, t3i, t1j, t2j, t3j;
   int fnoffset;
 
-  // To do: update with duplication for OpenMP, atomic for GPUs
-  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_eatom = d_eatom;
-  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_vatom = d_vatom;
-  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+  // The f, etc. arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
 
+  auto v_f = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
+  auto a_f = v_f.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
+  auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_vatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
+  auto a_vatom = v_vatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
 
   i = d_ilist_half[ii];
   fnoffset = d_offset[i];
   third = 1.0 / 3.0;
   sixth = 1.0 / 6.0;
-  //     Compute forces atom i
 
-  elti = fmap[type[i]];
+  elti = d_map[type[i]];
   if (elti < 0) return;
 
   xitmp = x(i,0);
   yitmp = x(i,1);
   zitmp = x(i,2);
 
-  //     Treat each pair
+  // Treat each pair
   for (jn = 0; jn < d_numneigh_half[i]; jn++) {
-    //j = firstneigh[jn];
     j = d_neighbors_half(i,jn);
-    eltj = fmap[type[j]];
+    eltj = d_map[type[j]];
 
     if (!iszero_kk(d_scrfcn[fnoffset + jn]) && eltj >= 0) {
 
@@ -113,60 +136,60 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
       delij[1] = x(j,1) - yitmp;
       delij[2] = x(j,2) - zitmp;
       rij2 = delij[0] * delij[0] + delij[1] * delij[1] + delij[2] * delij[2];
-      if (rij2 < this->cutforcesq) {
+      if (rij2 < cutforcesq) {
         rij = sqrt(rij2);
-        r = rij;
+        recip = 1.0 / rij;
 
-        //     Compute phi and phip
-        ind = this->eltind[elti][eltj];
-        pp = rij * this->rdrar;
+        // Compute phi and phip
+        ind = eltind[elti][eltj];
+        pp = rij * rdrar;
         kk = (int)pp;
-        kk = (kk <= (this->nrar - 2))?kk:this->nrar - 2;
+        kk = (kk <= (nrar - 2))?kk:nrar - 2;
         pp = pp - kk;
         pp = (pp <= 1.0)?pp:1.0;
-        phi = ((this->d_phirar3(ind,kk) * pp + this->d_phirar2(ind,kk)) * pp + this->d_phirar1(ind,kk)) * pp +
-          this->d_phirar(ind,kk);
-        phip = (this->d_phirar6(ind,kk) * pp + this->d_phirar5(ind,kk)) * pp + this->d_phirar4(ind,kk);
-        recip = 1.0 / r;
+        phi = ((d_phirar3(ind,kk) * pp + d_phirar2(ind,kk)) * pp + d_phirar1(ind,kk)) * pp +
+          d_phirar(ind,kk);
+        phip = (d_phirar6(ind,kk) * pp + d_phirar5(ind,kk)) * pp + d_phirar4(ind,kk);
 
-        if (eflag_either != 0) {
-          if (eflag_global != 0)
-            //*eng_vdwl = *eng_vdwl + phi * sij;
-            ev.evdwl = ev.evdwl + phi * sij;
-          if (eflag_atom != 0) {
-            a_eatom[i] += (0.5 * phi * sij);
-            a_eatom[j] += (0.5 * phi * sij);
+        if (eflag_either) {
+          double scaleij = d_scale(type[i],type[i]);
+          double phi_sc = phi * scaleij;
+          if (eflag_global)
+            ev.evdwl += phi_sc * sij;
+          if (eflag_atom) {
+            a_eatom[i] += 0.5 * phi * sij;
+            a_eatom[j] += 0.5 * phi * sij;
           }
         }
 
-        //     write(1,*) "force_meamf: phi: ",phi
-        //     write(1,*) "force_meamf: phip: ",phip
+        // write(1,*) "force_meamf: phi: ",phi
+        // write(1,*) "force_meamf: phip: ",phip
 
-        //     Compute pair densities and derivatives
-        invrei = 1.0 / this->re_meam[elti][elti];
+        // Compute pair densities and derivatives
+        invrei = 1.0 / re_meam[elti][elti];
         ai = rij * invrei - 1.0;
-        ro0i = this->rho0_meam[elti];
-        rhoa0i = ro0i * MathSpecialKokkos::fm_exp(-this->beta0_meam[elti] * ai);
-        drhoa0i = -this->beta0_meam[elti] * invrei * rhoa0i;
-        rhoa1i = ro0i * MathSpecialKokkos::fm_exp(-this->beta1_meam[elti] * ai);
-        drhoa1i = -this->beta1_meam[elti] * invrei * rhoa1i;
-        rhoa2i = ro0i * MathSpecialKokkos::fm_exp(-this->beta2_meam[elti] * ai);
-        drhoa2i = -this->beta2_meam[elti] * invrei * rhoa2i;
-        rhoa3i = ro0i * MathSpecialKokkos::fm_exp(-this->beta3_meam[elti] * ai);
-        drhoa3i = -this->beta3_meam[elti] * invrei * rhoa3i;
+        ro0i = rho0_meam[elti];
+        rhoa0i = ro0i * MathSpecialKokkos::fm_exp(-beta0_meam[elti] * ai);
+        drhoa0i = -beta0_meam[elti] * invrei * rhoa0i;
+        rhoa1i = ro0i * MathSpecialKokkos::fm_exp(-beta1_meam[elti] * ai);
+        drhoa1i = -beta1_meam[elti] * invrei * rhoa1i;
+        rhoa2i = ro0i * MathSpecialKokkos::fm_exp(-beta2_meam[elti] * ai);
+        drhoa2i = -beta2_meam[elti] * invrei * rhoa2i;
+        rhoa3i = ro0i * MathSpecialKokkos::fm_exp(-beta3_meam[elti] * ai);
+        drhoa3i = -beta3_meam[elti] * invrei * rhoa3i;
 
         if (elti != eltj) {
-          invrej = 1.0 / this->re_meam[eltj][eltj];
+          invrej = 1.0 / re_meam[eltj][eltj];
           aj = rij * invrej - 1.0;
-          ro0j = this->rho0_meam[eltj];
-          rhoa0j = ro0j * MathSpecialKokkos::fm_exp(-this->beta0_meam[eltj] * aj);
-          drhoa0j = -this->beta0_meam[eltj] * invrej * rhoa0j;
-          rhoa1j = ro0j * MathSpecialKokkos::fm_exp(-this->beta1_meam[eltj] * aj);
-          drhoa1j = -this->beta1_meam[eltj] * invrej * rhoa1j;
-          rhoa2j = ro0j * MathSpecialKokkos::fm_exp(-this->beta2_meam[eltj] * aj);
-          drhoa2j = -this->beta2_meam[eltj] * invrej * rhoa2j;
-          rhoa3j = ro0j * MathSpecialKokkos::fm_exp(-this->beta3_meam[eltj] * aj);
-          drhoa3j = -this->beta3_meam[eltj] * invrej * rhoa3j;
+          ro0j = rho0_meam[eltj];
+          rhoa0j = ro0j * MathSpecialKokkos::fm_exp(-beta0_meam[eltj] * aj);
+          drhoa0j = -beta0_meam[eltj] * invrej * rhoa0j;
+          rhoa1j = ro0j * MathSpecialKokkos::fm_exp(-beta1_meam[eltj] * aj);
+          drhoa1j = -beta1_meam[eltj] * invrej * rhoa1j;
+          rhoa2j = ro0j * MathSpecialKokkos::fm_exp(-beta2_meam[eltj] * aj);
+          drhoa2j = -beta2_meam[eltj] * invrej * rhoa2j;
+          rhoa3j = ro0j * MathSpecialKokkos::fm_exp(-beta3_meam[eltj] * aj);
+          drhoa3j = -beta3_meam[eltj] * invrej * rhoa3j;
         } else {
           rhoa0j = rhoa0i;
           drhoa0j = drhoa0i;
@@ -178,14 +201,14 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           drhoa3j = drhoa3i;
         }
 
-        const double t1mi = this->t1_meam[elti];
-        const double t2mi = this->t2_meam[elti];
-        const double t3mi = this->t3_meam[elti];
-        const double t1mj = this->t1_meam[eltj];
-        const double t2mj = this->t2_meam[eltj];
-        const double t3mj = this->t3_meam[eltj];
+        const double t1mi = t1_meam[elti];
+        const double t2mi = t2_meam[elti];
+        const double t3mi = t3_meam[elti];
+        const double t1mj = t1_meam[eltj];
+        const double t2mj = t2_meam[eltj];
+        const double t3mj = t3_meam[eltj];
 
-        if (this->ialloy == 1) {
+        if (ialloy == 1) {
           rhoa1j  *= t1mj;
           rhoa2j  *= t2mj;
           rhoa3j  *= t3mj;
@@ -213,12 +236,12 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
         for (n = 0; n < 3; n++) {
           for (p = n; p < 3; p++) {
             for (q = p; q < 3; q++) {
-              arg = delij[n] * delij[p] * delij[q] * this->v3D[nv3];
+              arg = delij[n] * delij[p] * delij[q] * v3D[nv3];
               arg1i3 = arg1i3 + d_arho3(i,nv3) * arg;
               arg1j3 = arg1j3 - d_arho3(j,nv3) * arg;
               nv3 = nv3 + 1;
             }
-            arg = delij[n] * delij[p] * this->v2D[nv2];
+            arg = delij[n] * delij[p] * v2D[nv2];
             arg1i2 = arg1i2 + d_arho2(i,nv2) * arg;
             arg1j2 = arg1j2 + d_arho2(j,nv2) * arg;
             nv2 = nv2 + 1;
@@ -229,11 +252,11 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           arg3j3 = arg3j3 - d_arho3b(j,n) * delij[n];
         }
 
-        //     rho0 terms
+        // rho0 terms
         drho0dr1 = drhoa0j * sij;
         drho0dr2 = drhoa0i * sij;
 
-        //     rho1 terms
+        // rho1 terms
         a1 = 2 * sij / rij;
         drho1dr1 = a1 * (drhoa1j - rhoa1j / rij) * arg1i1;
         drho1dr2 = a1 * (drhoa1i - rhoa1i / rij) * arg1j1;
@@ -243,7 +266,7 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           drho1drm2[m] = -a1 * rhoa1i * d_arho1(j,m);
         }
 
-        //     rho2 terms
+        // rho2 terms
         a2 = 2 * sij / rij2;
         drho2dr1 = a2 * (drhoa2j - 2 * rhoa2j / rij) * arg1i2 - 2.0 / 3.0 * d_arho2b[i] * drhoa2j * sij;
         drho2dr2 = a2 * (drhoa2i - 2 * rhoa2i / rij) * arg1j2 - 2.0 / 3.0 * d_arho2b[j] * drhoa2i * sij;
@@ -252,14 +275,14 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           drho2drm1[m] = 0.0;
           drho2drm2[m] = 0.0;
           for (n = 0; n < 3; n++) {
-            drho2drm1[m] = drho2drm1[m] + d_arho2(i,this->vind2D[m][n]) * delij[n];
-            drho2drm2[m] = drho2drm2[m] - d_arho2(j,this->vind2D[m][n]) * delij[n];
+            drho2drm1[m] = drho2drm1[m] + d_arho2(i,vind2D[m][n]) * delij[n];
+            drho2drm2[m] = drho2drm2[m] - d_arho2(j,vind2D[m][n]) * delij[n];
           }
           drho2drm1[m] = a2 * rhoa2j * drho2drm1[m];
           drho2drm2[m] = -a2 * rhoa2i * drho2drm2[m];
         }
 
-        //     rho3 terms
+        // rho3 terms
         rij3 = rij * rij2;
         a3 = 2 * sij / rij3;
         a3a = 6.0 / 5.0 * sij / rij;
@@ -273,9 +296,9 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           nv2 = 0;
           for (n = 0; n < 3; n++) {
             for (p = n; p < 3; p++) {
-              arg = delij[n] * delij[p] * this->v2D[nv2];
-              drho3drm1[m] = drho3drm1[m] + d_arho3(i,this->vind3D[m][n][p]) * arg;
-              drho3drm2[m] = drho3drm2[m] + d_arho3(j,this->vind3D[m][n][p]) * arg;
+              arg = delij[n] * delij[p] * v2D[nv2];
+              drho3drm1[m] = drho3drm1[m] + d_arho3(i,vind3D[m][n][p]) * arg;
+              drho3drm2[m] = drho3drm2[m] + d_arho3(j,vind3D[m][n][p]) * arg;
               nv2 = nv2 + 1;
             }
           }
@@ -283,7 +306,7 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           drho3drm2[m] = (-a3 * drho3drm2[m] + a3a * d_arho3b(j,m)) * rhoa3i;
         }
 
-        //     Compute derivatives of weighting functions t wrt rij
+        // Compute derivatives of weighting functions t wrt rij
         t1i = d_t_ave(i,0);
         t2i = d_t_ave(i,1);
         t3i = d_t_ave(i,2);
@@ -291,7 +314,7 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
         t2j = d_t_ave(j,1);
         t3j = d_t_ave(j,2);
 
-        if (this->ialloy == 1) {
+        if (ialloy == 1) {
 
           a1i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i,0));
           a1j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j,0));
@@ -307,7 +330,7 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           dt3dr1 = a3i * (t3mj - t3i * MathSpecialKokkos::square(t3mj));
           dt3dr2 = a3j * (t3mi - t3j * MathSpecialKokkos::square(t3mi));
 
-        } else if (this->ialloy == 2) {
+        } else if (ialloy == 2) {
 
           dt1dr1 = 0.0;
           dt1dr2 = 0.0;
@@ -333,25 +356,27 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           dt3dr2 = aj * (t3mi - t3j);
         }
 
-        //     Compute derivatives of total density wrt rij, sij and rij(3)
-         get_shpfcn(this->lattce_meam[elti][elti], shpi);
-         get_shpfcn(this->lattce_meam[eltj][eltj], shpj);
-        drhodr1 = dgamma1[i] * drho0dr1 +
-          dgamma2[i] * (dt1dr1 * d_rho1[i] + t1i * drho1dr1 + dt2dr1 * d_rho2[i] + t2i * drho2dr1 +
+        // Compute derivatives of total density wrt rij, sij and rij(3)
+        get_shpfcn(lattce_meam[elti][elti], stheta_meam[elti][elti], ctheta_meam[elti][elti], shpi);
+        get_shpfcn(lattce_meam[eltj][eltj], stheta_meam[elti][elti], ctheta_meam[elti][elti], shpj);
+
+        drhodr1 = d_dgamma1[i] * drho0dr1 +
+          d_dgamma2[i] * (dt1dr1 * d_rho1[i] + t1i * drho1dr1 + dt2dr1 * d_rho2[i] + t2i * drho2dr1 +
                         dt3dr1 * d_rho3[i] + t3i * drho3dr1) -
-          dgamma3[i] * (shpi[0] * dt1dr1 + shpi[1] * dt2dr1 + shpi[2] * dt3dr1);
-        drhodr2 = dgamma1[j] * drho0dr2 +
-          dgamma2[j] * (dt1dr2 * d_rho1[j] + t1j * drho1dr2 + dt2dr2 * d_rho2[j] + t2j * drho2dr2 +
+          d_dgamma3[i] * (shpi[0] * dt1dr1 + shpi[1] * dt2dr1 + shpi[2] * dt3dr1);
+        drhodr2 = d_dgamma1[j] * drho0dr2 +
+          d_dgamma2[j] * (dt1dr2 * d_rho1[j] + t1j * drho1dr2 + dt2dr2 * d_rho2[j] + t2j * drho2dr2 +
                         dt3dr2 * d_rho3[j] + t3j * drho3dr2) -
-          dgamma3[j] * (shpj[0] * dt1dr2 + shpj[1] * dt2dr2 + shpj[2] * dt3dr2);
+          d_dgamma3[j] * (shpj[0] * dt1dr2 + shpj[1] * dt2dr2 + shpj[2] * dt3dr2);
         for (m = 0; m < 3; m++) {
           drhodrm1[m] = 0.0;
           drhodrm2[m] = 0.0;
-          drhodrm1[m] = dgamma2[i] * (t1i * drho1drm1[m] + t2i * drho2drm1[m] + t3i * drho3drm1[m]);
-          drhodrm2[m] = dgamma2[j] * (t1j * drho1drm2[m] + t2j * drho2drm2[m] + t3j * drho3drm2[m]);
+          drhodrm1[m] = d_dgamma2[i] * (t1i * drho1drm1[m] + t2i * drho2drm1[m] + t3i * drho3drm1[m]);
+          drhodrm2[m] = d_dgamma2[j] * (t1j * drho1drm2[m] + t2j * drho2drm2[m] + t3j * drho3drm2[m]);
+
         }
 
-        //     Compute derivatives wrt sij, but only if necessary
+        // Compute derivatives wrt sij, but only if necessary
         if (!iszero_kk(d_dscrfcn[fnoffset + jn])) {
           drho0ds1 = rhoa0j;
           drho0ds2 = rhoa0i;
@@ -366,7 +391,7 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           drho3ds1 = a3 * rhoa3j * arg1i3 - a3a * rhoa3j * arg3i3;
           drho3ds2 = a3 * rhoa3i * arg1j3 - a3a * rhoa3i * arg3j3;
 
-          if (this->ialloy == 1) {
+          if (ialloy == 1) {
             a1i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i,0));
             a1j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j,0));
             a2i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i,1));
@@ -381,7 +406,7 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
             dt3ds1 = a3i * (t3mj - t3i * MathSpecialKokkos::square(t3mj));
             dt3ds2 = a3j * (t3mi - t3j * MathSpecialKokkos::square(t3mi));
 
-          } else if (this->ialloy == 2) {
+          } else if (ialloy == 2) {
 
             dt1ds1 = 0.0;
             dt1ds2 = 0.0;
@@ -417,7 +442,7 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
             d_dgamma3[j] * (shpj[0] * dt1ds2 + shpj[1] * dt2ds2 + shpj[2] * dt3ds2);
         }
 
-        //     Compute derivatives of energy wrt rij, sij and rij[3]
+        // Compute derivatives of energy wrt rij, sij and rij[3]
         dUdrij = phip * sij + d_frhop[i] * drhodr1 + d_frhop[j] * drhodr2;
         dUdsij = 0.0;
         if (!iszero_kk(d_dscrfcn[fnoffset + jn])) {
@@ -427,17 +452,17 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           dUdrijm[m] = d_frhop[i] * drhodrm1[m] + d_frhop[j] * drhodrm2[m];
         }
 
-        //     Add the part of the force due to dUdrij and dUdsij
+        // Add the part of the force due to dUdrij and dUdsij
         force = dUdrij * recip + dUdsij * d_dscrfcn[fnoffset + jn];
         for (m = 0; m < 3; m++) {
           forcem = delij[m] * force + dUdrijm[m];
           a_f(i,m) += forcem;
-          a_f(j,m) -= -forcem;
+          a_f(j,m) -= forcem;
         }
 
-        //     Tabulate per-atom virial as symmetrized stress tensor
+        // Tabulate per-atom virial as symmetrized stress tensor
 
-        if (vflag_atom != 0) {
+        if (vflag_either) {
           fi[0] = delij[0] * force + dUdrijm[0];
           fi[1] = delij[1] * force + dUdrijm[1];
           fi[2] = delij[2] * force + dUdrijm[2];
@@ -448,36 +473,41 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
           v[4] = -0.25 * (delij[0] * fi[2] + delij[2] * fi[0]);
           v[5] = -0.25 * (delij[1] * fi[2] + delij[2] * fi[1]);
 
-          for (m = 0; m < 6; m++) {
-            a_vatom(i,m) += v[m];
-            a_vatom(j,m) += v[m];
+          if (vflag_global)
+            for (m = 0; m < 6; m++)
+              ev.v[m] += 2.0*v[m];
+
+          if (vflag_atom) {
+            for (m = 0; m < 6; m++) {
+              a_vatom(i,m) += v[m];
+              a_vatom(j,m) += v[m];
+            }
           }
         }
 
-        //     Now compute forces on other atoms k due to change in sij
+        // Now compute forces on other atoms k due to change in sij
 
-        if (iszero_kk(sij) || iszero_kk(sij - 1.0)) continue; //: cont jn loop
+        if (iszero_kk(sij) || isone_kk(sij)) continue; //: cont jn loop
 
         double dxik(0), dyik(0), dzik(0);
         double dxjk(0), dyjk(0), dzjk(0);
 
         for (kn = 0; kn < d_numneigh_full[i]; kn++) {
-          //k = firstneigh_full[kn];
           k = d_neighbors_full(i,kn);
-          eltk = fmap[type[k]];
+          eltk = d_map[type[k]];
           if (k != j && eltk >= 0) {
             double xik, xjk, cikj, sikj, dfc, a;
             double dCikj1, dCikj2;
             double delc, rik2, rjk2;
 
             sij = d_scrfcn[jn+fnoffset] * d_fcpair[jn+fnoffset];
-            const double Cmax = this->Cmax_meam[elti][eltj][eltk];
-            const double Cmin = this->Cmin_meam[elti][eltj][eltk];
+            const double Cmax = Cmax_meam[elti][eltj][eltk];
+            const double Cmin = Cmin_meam[elti][eltj][eltk];
 
             dsij1 = 0.0;
             dsij2 = 0.0;
-            if (!iszero_kk(sij) && !iszero_kk(sij - 1.0)) {
-              const double rbound = rij2 * this->ebound_meam[elti][eltj];
+            if (!iszero_kk(sij) && !isone_kk(sij)) {
+              const double rbound = rij2 * ebound_meam[elti][eltj];
               delc = Cmax - Cmin;
               dxjk = x(k,0) - x(j,0);
               dyjk = x(k,1) - x(j,1);
@@ -521,9 +551,9 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
               a_f(k,1) -= force1 * dyik + force2 * dyjk;
               a_f(k,2) -= force1 * dzik + force2 * dzjk;
 
-              //     Tabulate per-atom virial as symmetrized stress tensor
+              // Tabulate per-atom virial as symmetrized stress tensor
 
-              if (vflag_atom != 0) {
+              if (vflag_either) {
                 fi[0] = force1 * dxik;
                 fi[1] = force1 * dyik;
                 fi[2] = force1 * dzik;
@@ -537,18 +567,24 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMforce<NEIGHFLAG>, const int &ii, EV_FL
                 v[4] = -sixth * (dxik * fi[2] + dxjk * fj[2] + dzik * fi[0] + dzjk * fj[0]);
                 v[5] = -sixth * (dyik * fi[2] + dyjk * fj[2] + dzik * fi[1] + dzjk * fj[1]);
 
-                for (m = 0; m < 6; m++) {
-                  a_vatom(i,m) += v[m];
-                  a_vatom(j,m) += v[m];
-                  a_vatom(k,m) += v[m];
+                if (vflag_global)
+                  for (m = 0; m < 6; m++)
+                    ev.v[m] += 3.0*v[m];
+
+                if (vflag_atom) {
+                  for (m = 0; m < 6; m++) {
+                    a_vatom(i,m) += v[m];
+                    a_vatom(j,m) += v[m];
+                    a_vatom(k,m) += v[m];
+                  }
                 }
               }
             }
           }
-          //     end of k loop
+          // end of k loop
         }
       }
     }
-    //     end of j loop
+    // end of j loop
   }
 }
diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h
index 9e41be9ea8..f02def0676 100644
--- a/src/KOKKOS/meam_funcs_kokkos.h
+++ b/src/KOKKOS/meam_funcs_kokkos.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Sebastian Hütter (OvGU)
+   Contributing author: Naga Vydyanathan (NVIDIA)
 ------------------------------------------------------------------------- */
 
 #include "math_special_kokkos.h"
@@ -22,12 +22,12 @@ using namespace MathSpecialKokkos;
 
 //-----------------------------------------------------------------------------
 // Compute G(gamma) based on selection flag ibar:
-//   0 => G = sqrt(1+gamma)
-//   1 => G = exp(gamma/2)
-//   2 => not implemented
-//   3 => G = 2/(1+exp(-gamma))
-//   4 => G = sqrt(1+gamma)
-//  -5 => G = +-sqrt(abs(1+gamma))
+//  0 => G = sqrt(1+gamma)
+//  1 => G = exp(gamma/2)
+//  2 => not implemented
+//  3 => G = 2/(1+exp(-gamma))
+//  4 => G = sqrt(1+gamma)
+// -5 => G = +-sqrt(abs(1+gamma))
 //
 template<class DeviceType> 
 KOKKOS_INLINE_FUNCTION
@@ -40,9 +40,9 @@ double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &er
     case 4:
       gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor + 1);
       if (gamma < gsmooth_switchpoint) {
-        //         e.g. gsmooth_factor is 99, {:
-        //         gsmooth_switchpoint = -0.99
-        //         G = 0.01*(-0.99/gamma)**99
+        // e.g. gsmooth_factor is 99, {:
+        // gsmooth_switchpoint = -0.99
+        // G = 0.01*(-0.99/gamma)**99
         double G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
         return sqrt(G);
       } else {
@@ -51,7 +51,7 @@ double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &er
     case 1:
       return MathSpecialKokkos::fm_exp(gamma / 2.0);
     case 3:
-      return 2.0 / (1.0 + exp(-gamma));
+      return 2.0 / (1.0 + MathSpecialKokkos::fm_exp(-gamma));
     case -5:
       if ((1.0 + gamma) >= 0) {
         return sqrt(1.0 + gamma);
@@ -65,12 +65,12 @@ double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &er
 
 //-----------------------------------------------------------------------------
 // Compute G(gamma and dG(gamma) based on selection flag ibar:
-//   0 => G = sqrt(1+gamma)
-//   1 => G = exp(gamma/2)
-//   2 => not implemented
-//   3 => G = 2/(1+exp(-gamma))
-//   4 => G = sqrt(1+gamma)
-//  -5 => G = +-sqrt(abs(1+gamma))
+//  0 => G = sqrt(1+gamma)
+//  1 => G = exp(gamma/2)
+//  2 => not implemented
+//  3 => G = 2/(1+exp(-gamma))
+//  4 => G = sqrt(1+gamma)
+// -5 => G = +-sqrt(abs(1+gamma))
 //
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
@@ -84,9 +84,9 @@ double MEAMKokkos<DeviceType>::dG_gam(const double gamma, const int ibar, double
     case 4:
       gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor + 1);
       if (gamma < gsmooth_switchpoint) {
-        //         e.g. gsmooth_factor is 99, {:
-        //         gsmooth_switchpoint = -0.99
-        //         G = 0.01*(-0.99/gamma)**99
+        // e.g. gsmooth_factor is 99, {:
+        // gsmooth_switchpoint = -0.99
+        // G = 0.01*(-0.99/gamma)**99
         G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
         G = sqrt(G);
         dG = -gsmooth_factor * G / (2.0 * gamma);
@@ -144,6 +144,30 @@ double MEAMKokkos<DeviceType>::zbl(const double r, const int z1, const int z2) c
   return result;
 }
 
+//-----------------------------------------------------------------------------
+// Compute embedding function F(rhobar) and derivative F'(rhobar), eqn I.5
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::embedding(const double A, const double Ec, const double rhobar, double& dF) const
+{
+  const double AEc = A * Ec;
+
+  if (rhobar > 0.0) {
+      const double lrb = log(rhobar);
+      dF = AEc * (1.0 + lrb);
+      return AEc * rhobar * lrb;
+  } else {
+    if (emb_lin_neg == 0) {
+      dF = 0.0;
+      return 0.0;
+    } else {
+      dF = - AEc;
+      return - AEc * rhobar;
+    }
+  }
+}
+
 //-----------------------------------------------------------------------------
 // Compute Rose energy function, I.16
 //
@@ -178,7 +202,7 @@ double MEAMKokkos<DeviceType>::erose(const double r, const double re, const doub
 //
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, double (&s)[3]) const
+void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, const double sthe, const double cthe, double (&s)[3]) const
 {
   switch (latt) {
     case FCC:
@@ -194,7 +218,9 @@ void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, double (&s)[3]) co
       s[1] = 0.0;
       s[2] = 1.0 / 3.0;
       break;
+    case CH4: // CH4 actually needs shape factor for diamond for C, dimer for H
     case DIA:
+    case DIA3:
       s[0] = 0.0;
       s[1] = 0.0;
       s[2] = 32.0 / 9.0;
@@ -202,12 +228,24 @@ void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, double (&s)[3]) co
     case DIM:
       s[0] = 1.0;
       s[1] = 2.0 / 3.0;
-      //        s(3) = 1.d0
-      s[2] = 0.40;
+      // s(4) = 1.d0 // this should be 0.4 unless (1-legendre) is multiplied in the density calc.
+      s[2] = 0.40; // this is (1-legendre) where legendre = 0.6 in dynamo is accounted.
+      break;
+    case LIN: // linear, theta being 180
+      s[0] = 0.0;
+      s[1] = 8.0 / 3.0; // 4*(co**4 + si**4 - 1.0/3.0) in zig become 4*(1-1/3)
+      s[2] = 0.0;
+      break;
+    case ZIG: //zig-zag
+    case TRI: //trimer e.g. H2O
+      s[0] = 4.0*pow(cthe,2);
+      s[1] = 4.0*(pow(cthe,4) + pow(sthe,4) - 1.0/3.0);
+      s[2] = 4.0*(pow(cthe,2) * (3*pow(sthe,4) + pow(cthe,4)));
+      s[2] = s[2] - 0.6*s[0]; //legend in dyn, 0.6 is default value.
       break;
     default:
       s[0] = 0.0;
-      //        call error('Lattice not defined in get_shpfcn.')
+      // call error('Lattice not defined in get_shpfcn.')
   }
 }
 
@@ -225,102 +263,26 @@ int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
       return 8;
     case HCP:
       return 12;
-    case B1:
-      return 6;
     case DIA:
+    case DIA3:
       return 4;
     case DIM:
       return 1;
+    case B1:
+      return 6;
     case C11:
       return 10;
     case L12:
       return 12;
     case B2:
       return 8;
-      //        call error('Lattice not defined in get_Zij.')
+    case CH4: // DYNAMO currently implemented this way while it needs two Z values, 4 and 1
+      return 4;
+    case LIN:
+    case ZIG:
+    case TRI:
+      return 2;
+      // call error('Lattice not defined in get_Zij.')
   }
   return 0;
 }
-
-//-----------------------------------------------------------------------------
-// Number of second neighbors for the reference structure
-//   a = distance ratio R1/R2
-//   S = second neighbor screening function
-//
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-int MEAMKokkos<DeviceType>::get_Zij2(const lattice_t latt, const double cmin, const double cmax, double& a, double& S) const
-{
-
-  double C, x, sijk;
-  int Zij2 = 0, numscr = 0;
-
-  switch (latt) {
-
-  case FCC:
-    Zij2 = 6;
-    a = sqrt(2.0);
-    numscr = 4;
-    break;
-
-  case BCC:
-    Zij2 = 6;
-    a = 2.0 / sqrt(3.0);
-    numscr = 4;
-    break;
-
-  case HCP:
-    Zij2 = 6;
-    a = sqrt(2.0);
-    numscr = 4;
-    break;
-
-  case B1:
-    Zij2 = 12;
-    a = sqrt(2.0);
-    numscr = 2;
-    break;
-
-  case DIA:
-    Zij2 = 12;
-    a = sqrt(8.0 / 3.0);
-    numscr = 1;
-    if (cmin < 0.500001) {
-        //          call error('can not do 2NN MEAM for dia')
-    }
-    break;
-
-  case DIM:
-    //        this really shouldn't be allowed; make sure screening is zero
-    a = 1.0;
-    S = 0.0;
-    return 0;
-
-  case L12:
-    Zij2 = 6;
-    a = sqrt(2.0);
-    numscr = 4;
-    break;
-
-  case B2:
-    Zij2 = 6;
-    a = 2.0 / sqrt(3.0);
-    numscr = 4;
-    break;
-  case C11:
-    // unsupported lattice flag C11 in get_Zij
-    break;
-  default:
-    // unknown lattic flag in get Zij
-    //        call error('Lattice not defined in get_Zij.')
-    break;
-  }
-
-  // Compute screening for each first neighbor
-  C = 4.0 / (a * a) - 1.0;
-  x = (C - cmin) / (cmax - cmin);
-  sijk = fcut(x);
-  // There are numscr first neighbors screening the second neighbors
-  S = MathSpecialKokkos::powint(sijk, numscr);
-  return Zij2;
-}
diff --git a/src/KOKKOS/meam_impl_kokkos.h b/src/KOKKOS/meam_impl_kokkos.h
index 0d2ec99445..0a787ba2eb 100644
--- a/src/KOKKOS/meam_impl_kokkos.h
+++ b/src/KOKKOS/meam_impl_kokkos.h
@@ -12,11 +12,12 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Sebastian Hütter (OvGU)
+   Contributing author: Naga Vydyanathan (NVIDIA), Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
 #include "memory_kokkos.h"
 #include "meam_kokkos.h"
+
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -24,21 +25,15 @@ using namespace LAMMPS_NS;
 template<class DeviceType>
 MEAMKokkos<DeviceType>::MEAMKokkos(Memory *mem) : MEAM(mem)
 {
+  d_errorflag = typename AT::t_int_scalar("meam:errorflag");
 }
 
 template<class DeviceType>
 MEAMKokkos<DeviceType>::~MEAMKokkos()
 {
+  if (copymode) return;
+
   MemoryKokkos *memoryKK = (MemoryKokkos *)memory;
-  
-  memoryKK->destroy_kokkos(k_phirar6,phirar6);
-  memoryKK->destroy_kokkos(k_phirar5,phirar5);
-  memoryKK->destroy_kokkos(k_phirar4,phirar4);
-  memoryKK->destroy_kokkos(k_phirar3,phirar3);
-  memoryKK->destroy_kokkos(k_phirar2,phirar2);
-  memoryKK->destroy_kokkos(k_phirar1,phirar1);
-  memoryKK->destroy_kokkos(k_phirar,phirar);
-  memoryKK->destroy_kokkos(k_phir,phir);
 
   memoryKK->destroy_kokkos(k_rho,rho);
   memoryKK->destroy_kokkos(k_rho0,rho0);
@@ -63,10 +58,10 @@ MEAMKokkos<DeviceType>::~MEAMKokkos()
   memoryKK->destroy_kokkos(k_dscrfcn,dscrfcn);
   memoryKK->destroy_kokkos(k_fcpair,fcpair);
 }
+
 #include "meam_setup_done_kokkos.h"
 #include "meam_funcs_kokkos.h"
 #include "meam_dens_init_kokkos.h"
 #include "meam_dens_final_kokkos.h"
 #include "meam_force_kokkos.h"
-//
 
diff --git a/src/KOKKOS/meam_kokkos.h b/src/KOKKOS/meam_kokkos.h
index 0231f4b767..fb34f45b5c 100644
--- a/src/KOKKOS/meam_kokkos.h
+++ b/src/KOKKOS/meam_kokkos.h
@@ -14,68 +14,77 @@ namespace LAMMPS_NS {
 struct TagMEAMDensFinal{};
 template<int NEIGHFLAG>
 struct TagMEAMDensInit{};
-struct TagMEAMInitialize{};
+struct TagMEAMZero{};
 template<int NEIGHFLAG>
-struct TagMEAMforce{};
+struct TagMEAMForce{};
 
 template<class DeviceType>
 class MEAMKokkos : public MEAM
 {
-public:
+ public:
   typedef ArrayTypes<DeviceType> AT;
   typedef EV_FLOAT value_type;
   MEAMKokkos(Memory* mem);
-  ~MEAMKokkos();
+  ~MEAMKokkos() override;
 
   KOKKOS_INLINE_FUNCTION
   void operator()(TagMEAMDensFinal, const int&, EV_FLOAT&) const;
 
   template<int NEIGHFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagMEAMDensInit<NEIGHFLAG>, const int&, EV_FLOAT&) const;
+  void operator()(TagMEAMDensInit<NEIGHFLAG>, const int&) const;
   
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagMEAMInitialize, const int&) const;
+  void operator()(TagMEAMZero, const int&) const;
 
   template<int NEIGHFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagMEAMforce<NEIGHFLAG>, const int&, EV_FLOAT&) const;
-protected:
-//Parameters to meam_dens_init - is there a better way to do this?
-  int ntype;
-  typename AT::t_int_1d_randomread type;
-  typename AT::t_int_1d_randomread d_offset;
-  typename AT::t_int_1d_randomread fmap;
-  typename AT::t_x_array_randomread x;
-  typename AT::t_int_1d_randomread d_numneigh_half;
-  typename AT::t_int_1d_randomread d_numneigh_full;
+  void operator()(TagMEAMForce<NEIGHFLAG>, const int&, EV_FLOAT&) const;
+ private:
+
+  // parameters to meam_dens_init
+
+  int ntype, nlocal;
+  typename AT::t_int_1d type;
+  typename AT::t_int_1d d_offset;
+  typename AT::t_int_1d d_map;
+  typename AT::t_int_2d d_scale;
+  typename AT::t_x_array x;
+  typename AT::t_int_1d d_numneigh_half;
+  typename AT::t_int_1d d_numneigh_full;
   typename AT::t_neighbors_2d d_neighbors_half;
   typename AT::t_neighbors_2d d_neighbors_full;
-  typename AT::t_int_1d_randomread d_ilist_half;
+  typename AT::t_int_1d d_ilist_half;
   typename AT::t_f_array f;
   typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
-//Parameters to meam_dens_final - is there a better way to do this?
-  int eflag_either, eflag_global, eflag_atom, vflag_atom;
-  double *eng_vdwl;
+
+  // parameters to meam_dens_final
+
+  typename AT::t_int_scalar d_errorflag;
+  int eflag_either, eflag_global, eflag_atom, vflag_either, vflag_global, vflag_atom;
   typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
 
-public:
-  void meam_dens_setup(int, int, int);
-  void meam_setup_done(void);
-  void meam_dens_init(int , int , typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread, typename AT::t_x_array_randomread, typename AT::t_int_1d_randomread, 
-                      typename AT::t_int_1d_randomread , int* , typename AT::t_int_1d_randomread, typename AT::t_neighbors_2d,typename AT::t_neighbors_2d,typename AT::t_int_1d_randomread, int );
-  void meam_dens_final(int , int , int , int , double* ,
-                       typename ArrayTypes<DeviceType>::t_efloat_1d , int , typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread , int& );
-  void meam_force(int , int , int , int , int , double* ,
-                  typename ArrayTypes<DeviceType>::t_efloat_1d , int , typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread , typename AT::t_x_array_randomread , typename AT::t_int_1d_randomread , 
-                  typename AT::t_int_1d_randomread , typename AT::t_f_array , typename ArrayTypes<DeviceType>::t_virial_array ,typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread, typename AT::t_neighbors_2d, typename AT::t_neighbors_2d, int);
+ public:
+  void meam_dens_setup(int, int, int) override;
+  void meam_setup_done(double*) override;
+  void meam_dens_init(int, int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array,
+                      typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_int_1d,
+                      typename AT::t_neighbors_2d, typename AT::t_neighbors_2d, typename AT::t_int_1d,
+                      int, int);
+  void meam_dens_final(int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d,
+                       int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_int_2d, int&, EV_FLOAT&);
+  void meam_force(int, int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d, 
+                  int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array, typename AT::t_int_1d, 
+                  typename AT::t_int_1d, typename AT::t_f_array, typename ArrayTypes<DeviceType>::t_virial_array,
+                  typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_neighbors_2d, typename AT::t_neighbors_2d,
+                  int, int, EV_FLOAT&);
   template<int NEIGHFLAG>
   KOKKOS_INLINE_FUNCTION
-  void getscreen(int , int, typename AT::t_x_array_randomread , typename AT::t_int_1d_randomread,
-                 typename AT::t_int_1d_randomread, int , typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread ) const;
+  void getscreen(int, int, typename AT::t_x_array, typename AT::t_int_1d,
+                 typename AT::t_int_1d, int, typename AT::t_int_1d, typename AT::t_int_1d) const;
   template<int NEIGHFLAG>
   KOKKOS_INLINE_FUNCTION
-  void calc_rho1(int , int , typename AT::t_int_1d_randomread , typename AT::t_int_1d_randomread , typename AT::t_x_array_randomread , typename AT::t_int_1d_randomread, int ) const;
+  void calc_rho1(int, int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array, typename AT::t_int_1d, int) const;
   KOKKOS_INLINE_FUNCTION
   double fcut(const double xi) const;
   KOKKOS_INLINE_FUNCTION
@@ -89,18 +98,19 @@ public:
   KOKKOS_INLINE_FUNCTION
   double dG_gam(const double, const int, double&) const;
   KOKKOS_INLINE_FUNCTION
-  double zbl(const double, const int, const int) const; 
+  double zbl(const double, const int, const int) const;
+  KOKKOS_INLINE_FUNCTION
+  double embedding(const double, const double, const double, double&) const; 
   KOKKOS_INLINE_FUNCTION
   double erose(const double, const double, const double, const double, const double, const double, const int) const;
   KOKKOS_INLINE_FUNCTION
-  void get_shpfcn(const lattice_t latt, double (&s)[3]) const;
+  void get_shpfcn(const lattice_t latt, const double sthe, const double cthe,
+                  double (&s)[3]) const;
   KOKKOS_INLINE_FUNCTION
-  int get_Zij(const lattice_t ) const;
-  KOKKOS_INLINE_FUNCTION
-  int get_Zij2(const lattice_t, const double, const double, double&, double&) const; 
-public:
+  int get_Zij(const lattice_t) const;
+ public:
   DAT::tdual_ffloat_1d k_rho, k_rho0, k_rho1, k_rho2, k_rho3, k_frhop;
-  typename ArrayTypes<DeviceType>::t_ffloat_1d d_rho, d_rho0,d_rho1, d_rho2, d_rho3, d_frhop;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_rho, d_rho0, d_rho1, d_rho2, d_rho3, d_frhop;
   HAT::t_ffloat_1d h_rho, h_rho0, h_rho1, h_rho2, h_rho3, h_frhop;
   DAT::tdual_ffloat_1d k_gamma, k_dgamma1, k_dgamma2, k_dgamma3, k_arho2b;
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_gamma, d_dgamma1, d_dgamma2, d_dgamma3, d_arho2b;
@@ -108,20 +118,54 @@ public:
   DAT::tdual_ffloat_2d k_arho1, k_arho2, k_arho3, k_arho3b, k_t_ave, k_tsq_ave;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_arho1, d_arho2, d_arho3, d_arho3b, d_t_ave, d_tsq_ave;
   HAT::t_ffloat_2d h_arho1, h_arho2, h_arho3, h_arho3b, h_t_ave, h_tsq_ave;
-  DAT::tdual_ffloat_2d k_phir, k_phirar, k_phirar1, k_phirar2, k_phirar3, k_phirar4, k_phirar5, k_phirar6;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_phir, d_phirar, d_phirar1, d_phirar2, d_phirar3, d_phirar4, d_phirar5, d_phirar6;
-  HAT::t_ffloat_2d h_phir, h_phirar, h_phirar1, h_phirar2, h_phirar3, h_phirar4, h_phirar5, h_phirar6;
   DAT::tdual_ffloat_1d k_scrfcn, k_dscrfcn, k_fcpair;
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_scrfcn, d_dscrfcn, d_fcpair;
   HAT::t_ffloat_1d h_scrfcn, h_dscrfcn, h_fcpair;
 
-  
+ protected:
+  int need_dup;
+  using KKDeviceType = typename KKDevice<DeviceType>::value;
+
+  template<typename DataType, typename Layout>
+  using DupScatterView = KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterDuplicated>;
+
+  template<typename DataType, typename Layout>
+  using NonDupScatterView = KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterNonDuplicated>;
+
+  DupScatterView<typename decltype(d_rho0)::data_type, typename decltype(d_rho0)::array_layout> dup_rho0;
+  NonDupScatterView<typename decltype(d_rho0)::data_type, typename decltype(d_rho0)::array_layout> ndup_rho0;
+  DupScatterView<typename decltype(d_arho2b)::data_type, typename decltype(d_arho2b)::array_layout> dup_arho2b;
+  NonDupScatterView<typename decltype(d_arho2b)::data_type, typename decltype(d_arho2b)::array_layout> ndup_arho2b;
+  DupScatterView<typename decltype(d_arho1)::data_type, typename decltype(d_arho1)::array_layout> dup_arho1;
+  NonDupScatterView<typename decltype(d_arho1)::data_type, typename decltype(d_arho1)::array_layout> ndup_arho1;
+  DupScatterView<typename decltype(d_arho2)::data_type, typename decltype(d_arho2)::array_layout> dup_arho2;
+  NonDupScatterView<typename decltype(d_arho2)::data_type, typename decltype(d_arho2)::array_layout> ndup_arho2;
+  DupScatterView<typename decltype(d_arho3)::data_type, typename decltype(d_arho3)::array_layout> dup_arho3;
+  NonDupScatterView<typename decltype(d_arho3)::data_type, typename decltype(d_arho3)::array_layout> ndup_arho3;
+  DupScatterView<typename decltype(d_arho3b)::data_type, typename decltype(d_arho3b)::array_layout> dup_arho3b;
+  NonDupScatterView<typename decltype(d_arho3b)::data_type, typename decltype(d_arho3b)::array_layout> ndup_arho3b;
+  DupScatterView<typename decltype(d_t_ave)::data_type, typename decltype(d_t_ave)::array_layout> dup_t_ave;
+  NonDupScatterView<typename decltype(d_t_ave)::data_type, typename decltype(d_t_ave)::array_layout> ndup_t_ave;
+  DupScatterView<typename decltype(d_tsq_ave)::data_type, typename decltype(d_tsq_ave)::array_layout> dup_tsq_ave;
+  NonDupScatterView<typename decltype(d_tsq_ave)::data_type, typename decltype(d_tsq_ave)::array_layout> ndup_tsq_ave;
+  DupScatterView<typename decltype(f)::data_type, typename decltype(f)::array_layout> dup_f;
+  NonDupScatterView<typename decltype(f)::data_type, typename decltype(f)::array_layout> ndup_f;
+  DupScatterView<typename decltype(d_eatom)::data_type, typename decltype(d_eatom)::array_layout> dup_eatom;
+  NonDupScatterView<typename decltype(d_eatom)::data_type, typename decltype(d_eatom)::array_layout> ndup_eatom;
+  DupScatterView<typename decltype(d_vatom)::data_type, typename decltype(d_vatom)::array_layout> dup_vatom;
+  NonDupScatterView<typename decltype(d_vatom)::data_type, typename decltype(d_vatom)::array_layout> ndup_vatom;
 };
+
 KOKKOS_INLINE_FUNCTION
 static bool iszero_kk(const double f) {
   return fabs(f) < 1e-20;
 }
 
+KOKKOS_INLINE_FUNCTION
+static bool isone_kk(const double f) {
+  return fabs(f-1.0) < 1e-20;
+}
 
 KOKKOS_INLINE_FUNCTION
 static double fdiv_zero_kk(const double n, const double d) {
@@ -134,9 +178,5 @@ static double fdiv_zero_kk(const double n, const double d) {
 
 }
 #include "meam_impl_kokkos.h"
-//#include "meam_setup_done_kokkos.h"
-//#include "meam_funcs_kokkos.h"
-//#include "meam_dens_init_kokkos.h"
-//#include "meam_dens_final_kokkos.h"
-//#include "meam_force_kokkos.h"
+
 #endif
diff --git a/src/KOKKOS/meam_setup_done_kokkos.h b/src/KOKKOS/meam_setup_done_kokkos.h
index 72852bf2cb..7d5de12427 100644
--- a/src/KOKKOS/meam_setup_done_kokkos.h
+++ b/src/KOKKOS/meam_setup_done_kokkos.h
@@ -1,71 +1,46 @@
 #include "meam_kokkos.h"
 
 template<class DeviceType>
-void MEAMKokkos<DeviceType>::meam_setup_done(void)
+void MEAMKokkos<DeviceType>::meam_setup_done(double* cutmax)
 {
-  MemoryKokkos *memoryKK = (MemoryKokkos *)memory;
+  MEAM::meam_setup_done(cutmax);
 
-  memoryKK->destroy_kokkos(k_phirar6,phirar6);
-  memoryKK->destroy_kokkos(k_phirar5,phirar5);
-  memoryKK->destroy_kokkos(k_phirar4,phirar4);
-  memoryKK->destroy_kokkos(k_phirar3,phirar3);
-  memoryKK->destroy_kokkos(k_phirar2,phirar2);
-  memoryKK->destroy_kokkos(k_phirar1,phirar1);
-  memoryKK->destroy_kokkos(k_phirar,phirar);
-  memoryKK->destroy_kokkos(k_phir,phir);
+  MemKK::realloc_kokkos(d_phir, "pair:phir", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar, "pair:phirar", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar1, "pair:phirar1", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar2, "pair:phirar2", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar3, "pair:phirar3", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar4, "pair:phirar4", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar5, "pair:phirar5", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar6, "pair:phirar6", (neltypes * (neltypes + 1)) / 2, nr);
 
-  memoryKK->create_kokkos(k_phir, phir, (neltypes * (neltypes + 1)) / 2, nr, "pair:phir");
-  memoryKK->create_kokkos(k_phirar, phirar, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar");
-  memoryKK->create_kokkos(k_phirar1, phirar1, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar1");
-  memoryKK->create_kokkos(k_phirar2, phirar2, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar2");
-  memoryKK->create_kokkos(k_phirar3, phirar3, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar3");
-  memoryKK->create_kokkos(k_phirar4, phirar4, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar4");
-  memoryKK->create_kokkos(k_phirar5, phirar5, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar5");
-  memoryKK->create_kokkos(k_phirar6, phirar6, (neltypes * (neltypes + 1)) / 2, nr, "pair:phirar6");
-
-  h_phir = k_phir.h_view;
-  h_phirar = k_phirar.h_view;
-  h_phirar1 = k_phirar1.h_view;
-  h_phirar2 = k_phirar2.h_view;
-  h_phirar3 = k_phirar3.h_view;
-  h_phirar4 = k_phirar4.h_view;
-  h_phirar5 = k_phirar5.h_view;
-  h_phirar6 = k_phirar6.h_view;
+  auto h_phir = Kokkos::create_mirror_view(d_phir);
+  auto h_phirar = Kokkos::create_mirror_view(d_phirar);
+  auto h_phirar1 = Kokkos::create_mirror_view(d_phirar1);
+  auto h_phirar2 = Kokkos::create_mirror_view(d_phirar2);
+  auto h_phirar3 = Kokkos::create_mirror_view(d_phirar3);
+  auto h_phirar4 = Kokkos::create_mirror_view(d_phirar4);
+  auto h_phirar5 = Kokkos::create_mirror_view(d_phirar5);
+  auto h_phirar6 = Kokkos::create_mirror_view(d_phirar6);
 
   for (int i = 0; i <(neltypes * (neltypes + 1)) / 2; i++)
-    for(int j = 0; j < nr; j++)
-    {
-        h_phir(i,j) = phir[i][j];
-        h_phirar(i,j) = phirar[i][j];
-        h_phirar1(i,j) = phirar1[i][j];
-        h_phirar2(i,j) = phirar2[i][j];
-        h_phirar3(i,j) = phirar3[i][j];
-        h_phirar4(i,j) = phirar4[i][j];
-        h_phirar5(i,j) = phirar5[i][j];
-        h_phirar6(i,j) = phirar6[i][j];
+    for(int j = 0; j < nr; j++) {
+      h_phir(i,j) = phir[i][j];
+      h_phirar(i,j) = phirar[i][j];
+      h_phirar1(i,j) = phirar1[i][j];
+      h_phirar2(i,j) = phirar2[i][j];
+      h_phirar3(i,j) = phirar3[i][j];
+      h_phirar4(i,j) = phirar4[i][j];
+      h_phirar5(i,j) = phirar5[i][j];
+      h_phirar6(i,j) = phirar6[i][j];
     }
-  k_phir.template modify<LMPHostType>();
-  k_phir.template sync<DeviceType>();  
-  d_phir = k_phir.template view<DeviceType>();
-  k_phirar.template modify<LMPHostType>();
-  k_phirar.template sync<DeviceType>();  
-  d_phirar = k_phirar.template view<DeviceType>();
-  k_phirar1.template modify<LMPHostType>();
-  k_phirar1.template sync<DeviceType>();  
-  d_phirar1 = k_phirar1.template view<DeviceType>();
-  k_phirar2.template modify<LMPHostType>();
-  k_phirar2.template sync<DeviceType>();  
-  d_phirar2 = k_phirar2.template view<DeviceType>();
-  k_phirar3.template modify<LMPHostType>();
-  k_phirar3.template sync<DeviceType>();  
-  d_phirar3 = k_phirar3.template view<DeviceType>();
-  k_phirar4.template modify<LMPHostType>();
-  k_phirar4.template sync<DeviceType>();  
-  d_phirar4 = k_phirar4.template view<DeviceType>();
-  k_phirar5.template modify<LMPHostType>();
-  k_phirar5.template sync<DeviceType>();  
-  d_phirar5 = k_phirar5.template view<DeviceType>();
-  k_phirar6.template modify<LMPHostType>();
-  k_phirar6.template sync<DeviceType>();  
-  d_phirar6 = k_phirar6.template view<DeviceType>();
+
+  Kokkos::deep_copy(d_phir,h_phir);
+  Kokkos::deep_copy(d_phirar,h_phirar);
+  Kokkos::deep_copy(d_phirar1,h_phirar1);
+  Kokkos::deep_copy(d_phirar2,h_phirar2);
+  Kokkos::deep_copy(d_phirar3,h_phirar3);
+  Kokkos::deep_copy(d_phirar4,h_phirar4);
+  Kokkos::deep_copy(d_phirar5,h_phirar5);
+  Kokkos::deep_copy(d_phirar6,h_phirar6);
 }
diff --git a/src/KOKKOS/pair_meam_kokkos.cpp b/src/KOKKOS/pair_meam_kokkos.cpp
index 38386d0a7a..33343f4af5 100644
--- a/src/KOKKOS/pair_meam_kokkos.cpp
+++ b/src/KOKKOS/pair_meam_kokkos.cpp
@@ -1,6 +1,6 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -12,86 +12,67 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Greg Wagner (SNL)
+   Contributing authors: Naga Vydyanathan (NVIDIA), Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-//KK*
-#include "meam_kokkos.h"
-#include "kokkos.h"
-#include "pair_kokkos.h"
-//#include "pair_meamc.h"
-
 #include "pair_meam_kokkos.h"
+#include "meam_kokkos.h"
+
 #include "atom_kokkos.h"
-//*KK
-#include "force.h"
-#include "comm.h"
-//KK*
-//#include "memory.h"
-#include "memory_kokkos.h"
-//*KK
-#include "neighbor.h"
-//KK*
-//#include "neigh_list.h"
-#include "neigh_list_kokkos.h"
-//*KK
-#include "neigh_request.h"
-#include "error.h"
-//*KK
 #include "atom_masks.h"
-//*KK
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
-#if 0
-static const int nkeywords = 21;
-static const char *keywords[] = {
-  "Ec","alpha","rho0","delta","lattce",
-  "attrac","repuls","nn2","Cmin","Cmax","rc","delr",
-  "augt1","gsmooth_factor","re","ialloy",
-  "mixture_ref_t","erose_form","zbl",
-  "emb_lin_neg","bkgd_dyn"};
-#endif
-
 /* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 PairMEAMKokkos<DeviceType>::PairMEAMKokkos(LAMMPS *lmp) : PairMEAM(lmp)
 {
   respa_enable = 0;
 
+  kokkosable = 1;
+  reverse_comm_device = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
   datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
-  meam_inst_kk = new MEAMKokkos<DeviceType>(memory);
+
   delete meam_inst;
+  meam_inst_kk = new MEAMKokkos<DeviceType>(memory);
   meam_inst = meam_inst_kk;
 }
+
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
 PairMEAMKokkos<DeviceType>::~PairMEAMKokkos()
 {
-  if (!copymode) {
-    memoryKK->destroy_kokkos(k_eatom,eatom);
-    memoryKK->destroy_kokkos(k_vatom,vatom);
-    delete meam_inst_kk;
-  }
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+  delete meam_inst_kk;
+  meam_inst = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
 
-/* ---------------------------------------------------------------------- */
 template<class DeviceType>
 void PairMEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 {
   eflag = eflag_in;
   vflag = vflag_in;
-  
+
   if (neighflag == FULL) no_virial_fdotr_compute = 1;
 
   ev_init(eflag,vflag,0);
@@ -105,36 +86,32 @@ void PairMEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
-    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
     d_vatom = k_vatom.view<DeviceType>();
   }
 
-  atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
-
-
   // neighbor list info
 
-  NeighListKokkos<DeviceType>* k_halflist = static_cast<NeighListKokkos<DeviceType>*>(listhalf);
   int inum_half = listhalf->inum;
-  int* numneigh_half = listhalf->numneigh;
-  int* ilist_half = listhalf->ilist;
-
+  NeighListKokkos<DeviceType>* k_halflist = static_cast<NeighListKokkos<DeviceType>*>(listhalf);
   d_ilist_half = k_halflist->d_ilist;
   d_numneigh_half = k_halflist->d_numneigh;
   d_neighbors_half = k_halflist->d_neighbors;
+
   NeighListKokkos<DeviceType>* k_fulllist = static_cast<NeighListKokkos<DeviceType>*>(listfull);
   d_numneigh_full = k_fulllist->d_numneigh;
   d_neighbors_full = k_fulllist->d_neighbors;
 
+  EV_FLOAT ev;
+
   copymode = 1;
+  meam_inst_kk->copymode = 1;
 
   // strip neighbor lists of any special bond flags before using with MEAM
   // necessary before doing neigh_f2c and neigh_c2f conversions each step
-  if (neighbor->ago == 0) {
-      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMKernelNeighStrip >(0,inum_half),*this);
-  }
+
+  if (neighbor->ago == 0)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMNeighStrip >(0,inum_half),*this);
 
   // check size of scrfcn based on half neighbor list
 
@@ -142,152 +119,137 @@ void PairMEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   nall = nlocal + atom->nghost;
 
   int n = 0;
-  //for (ii = 0; ii < inum_half; ii++) n += numneigh_half[ilist_half[ii]];
-  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairMEAMKernelA>(0,inum_half), *this, n);
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairMEAMOffsets>(0,inum_half),*this,n);
 
   meam_inst_kk->meam_dens_setup(atom->nmax, nall, n);
 
-  //double **x = atom->x;
   x = atomKK->k_x.view<DeviceType>();
-
-  //double **f = atom->f;
   f = atomKK->k_f.view<DeviceType>();
-
-  //int *type = atom->type;
   type = atomKK->k_type.view<DeviceType>();
 
+  atomKK->sync(execution_space,datamask_read);
+
   int ntype = atom->ntypes;
 
   // 3 stages of MEAM calculation
   // loop over my atoms followed by communication
 
-  int offset = 0;
   int errorflag = 0;
-#if 0
-  for (ii = 0; ii < inum_half; ii++) {
-    i = ilist_half[ii];
-    meam_inst->meam_dens_init(i,ntype,type,map,x,
-                    numneigh_half[i],firstneigh_half[i],
-                    numneigh_full[i],firstneigh_full[i],
-                    offset);
-    offset += numneigh_half[i];
-  }
-#endif
-  // To do: create the cumulative offset array in host and device
   
-  k_offset = DAT::tdual_int_1d("pair:offset",inum_half+1);
-  h_offset = k_offset.h_view;
-  d_offset = k_offset.template view<DeviceType>();
-  ArrayTypes<LMPHostType>::t_int_1d h_ilist;
-  ArrayTypes<LMPHostType>::t_int_1d h_numneigh;
-  h_ilist = Kokkos::create_mirror_view(k_halflist->d_ilist);
-  h_numneigh = Kokkos::create_mirror_view(k_halflist->d_numneigh);
-  Kokkos::deep_copy(h_ilist,k_halflist->d_ilist);
-  Kokkos::deep_copy(h_numneigh,k_halflist->d_numneigh);
+  d_offset = typename AT::t_int_1d("pair:offset",inum_half+1);
+  {
+    // local variables for lambda capture
 
-  h_offset[0] = 0;
-  for (int ii = 0; ii < inum_half; ii++) {
-    int i = h_ilist[ii];
-    h_offset[ii+1] = h_offset[ii] + h_numneigh[i]; 
+    auto l_ilist_half = d_ilist_half;
+    auto l_numneigh_half = d_numneigh_half;
+    auto l_offset = d_offset;
+
+    Kokkos::parallel_scan(inum_half, LAMMPS_LAMBDA(int ii, int &m_fill, bool final) {
+      int i = l_ilist_half[ii];
+      m_fill += l_numneigh_half[i];
+      if (final)
+        l_offset[ii+1] = m_fill;
+    });
   }
-  k_offset.template modify<LMPHostType>();
-  k_offset.template sync<DeviceType>();
-  meam_inst_kk->meam_dens_init(inum_half,ntype,type,d_map,x,d_numneigh_half,d_numneigh_full,&offset,d_ilist_half,d_neighbors_half, d_neighbors_full, d_offset, neighflag);
+
+  int need_dup = lmp->kokkos->need_dup<DeviceType>();
+
+  meam_inst_kk->meam_dens_init(inum_half,ntype,type,d_map,x,d_numneigh_half,d_numneigh_full,d_ilist_half,d_neighbors_half, d_neighbors_full, d_offset, neighflag, need_dup);
+
   meam_inst_kk->k_rho0.template modify<DeviceType>();
-  meam_inst_kk->k_rho0.template sync<LMPHostType>();
-
   meam_inst_kk->k_arho2b.template modify<DeviceType>();
-  meam_inst_kk->k_arho2b.template sync<LMPHostType>();
-
   meam_inst_kk->k_arho1.template modify<DeviceType>();
-  meam_inst_kk->k_arho1.template sync<LMPHostType>();
-
   meam_inst_kk->k_arho2.template modify<DeviceType>();
-  meam_inst_kk->k_arho2.template sync<LMPHostType>();
-
   meam_inst_kk->k_arho3.template modify<DeviceType>();
-  meam_inst_kk->k_arho3.template sync<LMPHostType>();
-
   meam_inst_kk->k_arho3b.template modify<DeviceType>();
-  meam_inst_kk->k_arho3b.template sync<LMPHostType>();
-
   meam_inst_kk->k_t_ave.template modify<DeviceType>();
-  meam_inst_kk->k_t_ave.template sync<LMPHostType>();
-
   meam_inst_kk->k_tsq_ave.template modify<DeviceType>();
-  meam_inst_kk->k_tsq_ave.template sync<LMPHostType>();
 
   comm->reverse_comm(this);
 
-  meam_inst_kk->k_rho0.template modify<LMPHostType>();
   meam_inst_kk->k_rho0.template sync<DeviceType>();
-
-  meam_inst_kk->k_arho2b.template modify<LMPHostType>();
   meam_inst_kk->k_arho2b.template sync<DeviceType>();
-
-  meam_inst_kk->k_arho1.template modify<LMPHostType>();
   meam_inst_kk->k_arho1.template sync<DeviceType>();
-
-  meam_inst_kk->k_arho2.template modify<LMPHostType>();
   meam_inst_kk->k_arho2.template sync<DeviceType>();
-
-  meam_inst_kk->k_arho3.template modify<LMPHostType>();
   meam_inst_kk->k_arho3.template sync<DeviceType>();
-
-  meam_inst_kk->k_arho3b.template modify<LMPHostType>();
   meam_inst_kk->k_arho3b.template sync<DeviceType>();
-
-  meam_inst_kk->k_t_ave.template modify<LMPHostType>();
   meam_inst_kk->k_t_ave.template sync<DeviceType>();
-
-  meam_inst_kk->k_tsq_ave.template modify<LMPHostType>();
   meam_inst_kk->k_tsq_ave.template sync<DeviceType>();
 
-
   meam_inst_kk->meam_dens_final(nlocal,eflag_either,eflag_global,eflag_atom,
-                   &eng_vdwl,d_eatom,ntype,type,d_map,errorflag);
-  if (errorflag) {
-    char str[128];
-    sprintf(str,"MEAM library error %d",errorflag);
-    error->one(FLERR,str);
-  }
+                   d_eatom,ntype,type,d_map,d_scale,errorflag,ev);
+
+  if (errorflag)
+    error->one(FLERR,"MEAM library error {}",errorflag);
+
+  meam_inst_kk->k_rho0.template modify<DeviceType>();
+  meam_inst_kk->k_rho1.template modify<DeviceType>();
+  meam_inst_kk->k_rho2.template modify<DeviceType>();
+  meam_inst_kk->k_rho3.template modify<DeviceType>();
+  meam_inst_kk->k_frhop.template modify<DeviceType>();
+  meam_inst_kk->k_gamma.template modify<DeviceType>();
+  meam_inst_kk->k_dgamma1.template modify<DeviceType>();
+  meam_inst_kk->k_dgamma2.template modify<DeviceType>();
+  meam_inst_kk->k_dgamma3.template modify<DeviceType>();
+  meam_inst_kk->k_arho2b.template modify<DeviceType>();
+  meam_inst_kk->k_arho1.template modify<DeviceType>();
+  meam_inst_kk->k_arho2.template modify<DeviceType>();
+  meam_inst_kk->k_arho3.template modify<DeviceType>();
+  meam_inst_kk->k_arho3b.template modify<DeviceType>();
+  meam_inst_kk->k_t_ave.template modify<DeviceType>();
+  meam_inst_kk->k_tsq_ave.template modify<DeviceType>();
 
   comm->forward_comm(this);
 
-  offset = 0;
+  meam_inst_kk->k_rho0.template sync<DeviceType>();
+  meam_inst_kk->k_rho1.template sync<DeviceType>();
+  meam_inst_kk->k_rho2.template sync<DeviceType>();
+  meam_inst_kk->k_rho3.template sync<DeviceType>();
+  meam_inst_kk->k_frhop.template sync<DeviceType>();
+  meam_inst_kk->k_gamma.template sync<DeviceType>();
+  meam_inst_kk->k_dgamma1.template sync<DeviceType>();
+  meam_inst_kk->k_dgamma2.template sync<DeviceType>();
+  meam_inst_kk->k_dgamma3.template sync<DeviceType>();
+  meam_inst_kk->k_arho2b.template sync<DeviceType>();
+  meam_inst_kk->k_arho1.template sync<DeviceType>();
+  meam_inst_kk->k_arho2.template sync<DeviceType>();
+  meam_inst_kk->k_arho3.template sync<DeviceType>();
+  meam_inst_kk->k_arho3b.template sync<DeviceType>();
+  meam_inst_kk->k_t_ave.template sync<DeviceType>();
+  meam_inst_kk->k_tsq_ave.template sync<DeviceType>();
 
-  // vptr is first value in vatom if it will be used by meam_force()
-  // else vatom may not exist, so pass dummy ptr
+  meam_inst_kk->meam_force(inum_half,eflag_global,eflag_atom,vflag_global,
+                           vflag_atom,d_eatom,ntype,type,d_map,x,
+                           d_numneigh_half, d_numneigh_full,f,d_vatom,
+                           d_ilist_half, d_offset, d_neighbors_half, d_neighbors_full,
+                           neighflag, need_dup, ev);
 
-#if 0 // To do: is this correct? vflag_atom is used to access vatom
-  typename ArrayTypes<DeviceType>::t_virial_array vptr;
-  if (vflag_atom) vptr = d_vatom;
-  else vptr = NULL;
-  for (ii = 0; ii < inum_half; ii++) {
-    i = ilist_half[ii];
-    meam_inst->meam_force(i,eflag_either,eflag_global,eflag_atom,
-                vflag_atom,&eng_vdwl,eatom,ntype,type,map,x,
-                numneigh_half[i],firstneigh_half[i],
-                numneigh_full[i],firstneigh_full[i],
-                offset,f,vptr);
-    offset += numneigh_half[i];
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
   }
-#endif
-  meam_inst_kk->meam_force(inum_half, eflag_either,eflag_global,eflag_atom,
-                vflag_atom,&eng_vdwl,d_eatom,ntype,type,d_map,x,
-                d_numneigh_half, d_numneigh_full,f,d_vatom,d_ilist_half, d_offset, d_neighbors_half, d_neighbors_full, neighflag);
 
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
   }
 
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  copymode = 0;
+  meam_inst_kk->copymode = 0;
 }
 
 /* ----------------------------------------------------------------------
@@ -298,24 +260,22 @@ void PairMEAMKokkos<DeviceType>::coeff(int narg, char **arg)
 {
   PairMEAM::coeff(narg,arg);
 
-  //sync map
+  // sync map and scale
 
   int n = atom->ntypes;
-  k_map = DAT::tdual_int_1d("pair:map",n+1);
-  HAT::t_int_1d h_map = k_map.h_view;
+  MemKK::realloc_kokkos(d_map,"pair:map",n+1);
+  MemKK::realloc_kokkos(d_scale,"pair:scale",n+1,n+1);
+  auto h_map = Kokkos::create_mirror_view(d_map);
+  auto h_scale = Kokkos::create_mirror_view(d_scale);
 
-  for (int i = 1; i <= n; i++)
+  for (int i = 1; i <= n; i++) {
     h_map[i] = map[i];
+    for (int j = 1; j <= n; j++)
+      h_scale(i,j) = scale[i][j];
+  }
 
-  k_map.template modify<LMPHostType>();
-  k_map.template sync<DeviceType>();
-
-  d_map = k_map.template view<DeviceType>();
-
-  // To do: need to synchronize phirar variables
-   
-  meam_inst_kk->meam_setup_done(); 
-  
+  Kokkos::deep_copy(d_map,h_map);
+  Kokkos::deep_copy(d_scale,h_scale);
 }
 
 /* ----------------------------------------------------------------------
@@ -324,24 +284,27 @@ void PairMEAMKokkos<DeviceType>::coeff(int narg, char **arg)
 template<class DeviceType>
 void PairMEAMKokkos<DeviceType>::init_style()
 {
-
   PairMEAM::init_style();
 
+  // adjust neighbor list request for KOKKOS
+
   neighflag = lmp->kokkos->neighflag;
-  auto request = neighbor->find_request(this);
-
-  // MEAM needs both a full and half neighbor list? Not sure how to get that.
-  if (!(neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD))
-    error->all(FLERR, "Cannot use chosen neighbor list style with pair meam/kk");
-
+  auto request = neighbor->find_request(this,1);
   request->set_kokkos_host(std::is_same<DeviceType,LMPHostType>::value &&
                            !std::is_same<DeviceType,LMPDeviceType>::value);
   request->set_kokkos_device(std::is_same<DeviceType,LMPDeviceType>::value);
-  if (neighflag == FULL) request->enable_full();
 
+  request = neighbor->find_request(this,2);
+  request->set_kokkos_host(std::is_same<DeviceType,LMPHostType>::value &&
+                           !std::is_same<DeviceType,LMPDeviceType>::value);
+  request->set_kokkos_device(std::is_same<DeviceType,LMPDeviceType>::value);
+
+  if (neighflag == FULL)
+    error->all(FLERR,"Must use half neighbor list style with pair meam/kk");
 }
 
 /* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 int PairMEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf,
                                 int pbc_flag, int *pbc)
@@ -350,9 +313,11 @@ int PairMEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2
   iswap = iswap_in;
   v_buf = buf.view<DeviceType>();
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMPackForwardComm>(0,n),*this);
-  return n;
+  return n*38;
 }
 
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMPackForwardComm, const int &i) const {
@@ -361,35 +326,36 @@ void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMPackForwardComm, const in
   v_buf[m++] = meam_inst_kk->d_rho0[j];
   v_buf[m++] = meam_inst_kk->d_rho1[j];
   v_buf[m++] = meam_inst_kk->d_rho2[j];
-    v_buf[m++] = meam_inst_kk->d_rho3[j];
-    v_buf[m++] = meam_inst_kk->d_frhop[j];
-    v_buf[m++] = meam_inst_kk->d_gamma[j];
-    v_buf[m++] = meam_inst_kk->d_dgamma1[j];
-    v_buf[m++] = meam_inst_kk->d_dgamma2[j];
-    v_buf[m++] = meam_inst_kk->d_dgamma3[j];
-    v_buf[m++] = meam_inst_kk->d_arho2b[j];
-    v_buf[m++] = meam_inst_kk->d_arho1(j,0);
-    v_buf[m++] = meam_inst_kk->d_arho1(j,1);
-    v_buf[m++] = meam_inst_kk->d_arho1(j,2);
-    v_buf[m++] = meam_inst_kk->d_arho2(j,0);
-    v_buf[m++] = meam_inst_kk->d_arho2(j,1);
-    v_buf[m++] = meam_inst_kk->d_arho2(j,2);
-    v_buf[m++] = meam_inst_kk->d_arho2(j,3);
-    v_buf[m++] = meam_inst_kk->d_arho2(j,4);
-    v_buf[m++] = meam_inst_kk->d_arho2(j,5);
-    for (int k = 0; k < 10; k++) v_buf[m++] = meam_inst_kk->d_arho3(j,k);
-    v_buf[m++] = meam_inst_kk->d_arho3b(j,0);
-    v_buf[m++] = meam_inst_kk->d_arho3b(j,1);
-    v_buf[m++] = meam_inst_kk->d_arho3b(j,2);
-    v_buf[m++] = meam_inst_kk->d_t_ave(j,0);
-    v_buf[m++] = meam_inst_kk->d_t_ave(j,1);
-    v_buf[m++] = meam_inst_kk->d_t_ave(j,2);
-    v_buf[m++] = meam_inst_kk->d_tsq_ave(j,0);
-    v_buf[m++] = meam_inst_kk->d_tsq_ave(j,1);
-    v_buf[m++] = meam_inst_kk->d_tsq_ave(j,2);
+  v_buf[m++] = meam_inst_kk->d_rho3[j];
+  v_buf[m++] = meam_inst_kk->d_frhop[j];
+  v_buf[m++] = meam_inst_kk->d_gamma[j];
+  v_buf[m++] = meam_inst_kk->d_dgamma1[j];
+  v_buf[m++] = meam_inst_kk->d_dgamma2[j];
+  v_buf[m++] = meam_inst_kk->d_dgamma3[j];
+  v_buf[m++] = meam_inst_kk->d_arho2b[j];
+  v_buf[m++] = meam_inst_kk->d_arho1(j,0);
+  v_buf[m++] = meam_inst_kk->d_arho1(j,1);
+  v_buf[m++] = meam_inst_kk->d_arho1(j,2);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,0);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,1);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,2);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,3);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,4);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,5);
+  for (int k = 0; k < 10; k++) v_buf[m++] = meam_inst_kk->d_arho3(j,k);
+  v_buf[m++] = meam_inst_kk->d_arho3b(j,0);
+  v_buf[m++] = meam_inst_kk->d_arho3b(j,1);
+  v_buf[m++] = meam_inst_kk->d_arho3b(j,2);
+  v_buf[m++] = meam_inst_kk->d_t_ave(j,0);
+  v_buf[m++] = meam_inst_kk->d_t_ave(j,1);
+  v_buf[m++] = meam_inst_kk->d_t_ave(j,2);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(j,0);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(j,1);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(j,2);
 } 
 
 /* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 void PairMEAMKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf)
 {
@@ -398,6 +364,8 @@ void PairMEAMKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in,
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMUnpackForwardComm>(0,n),*this);
 }
 
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMUnpackForwardComm, const int &i) const{
@@ -432,18 +400,34 @@ void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMUnpackForwardComm, const
     meam_inst_kk->d_tsq_ave(i+first,0) = v_buf[m++];
     meam_inst_kk->d_tsq_ave(i+first,1) = v_buf[m++];
     meam_inst_kk->d_tsq_ave(i+first,2) = v_buf[m++];
- } 
+ }
+
+/* ---------------------------------------------------------------------- */ 
 
 template<class DeviceType>
 int PairMEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
                                int pbc_flag, int *pbc)
 {
-    int i,j,k,m;
+  meam_inst_kk->k_rho0.sync_host();
+  meam_inst_kk->k_rho1.sync_host();
+  meam_inst_kk->k_rho2.sync_host();
+  meam_inst_kk->k_rho3.sync_host();
+  meam_inst_kk->k_frhop.sync_host();
+  meam_inst_kk->k_gamma.sync_host();
+  meam_inst_kk->k_dgamma1.sync_host();
+  meam_inst_kk->k_dgamma2.sync_host();
+  meam_inst_kk->k_dgamma3.sync_host();
+  meam_inst_kk->k_arho2b.sync_host();
+  meam_inst_kk->k_arho1.sync_host();
+  meam_inst_kk->k_arho2.sync_host();
+  meam_inst_kk->k_arho3.sync_host();
+  meam_inst_kk->k_arho3b.sync_host();
+  meam_inst_kk->k_t_ave.sync_host();
+  meam_inst_kk->k_tsq_ave.sync_host();
 
-    m = 0;
-
-    for (i = 0; i < n; i++) {
-       j = list[i];
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    const int j = list[i];
     buf[m++] = meam_inst_kk->h_rho0[j];
     buf[m++] = meam_inst_kk->h_rho1[j];
     buf[m++] = meam_inst_kk->h_rho2[j];
@@ -463,7 +447,7 @@ int PairMEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
     buf[m++] = meam_inst_kk->h_arho2(j,3);
     buf[m++] = meam_inst_kk->h_arho2(j,4);
     buf[m++] = meam_inst_kk->h_arho2(j,5);
-    for (k = 0; k < 10; k++) buf[m++] = meam_inst_kk->h_arho3(j,k);
+    for (int k = 0; k < 10; k++) buf[m++] = meam_inst_kk->h_arho3(j,k);
     buf[m++] = meam_inst_kk->h_arho3b(j,0);
     buf[m++] = meam_inst_kk->h_arho3b(j,1);
     buf[m++] = meam_inst_kk->h_arho3b(j,2);
@@ -478,14 +462,31 @@ int PairMEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
   return m;
 }
 
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 void PairMEAMKokkos<DeviceType>::unpack_forward_comm(int n, int first, double *buf)
 {
-    int i,k,m,last;
+  meam_inst_kk->k_rho0.sync_host();
+  meam_inst_kk->k_rho1.sync_host();
+  meam_inst_kk->k_rho2.sync_host();
+  meam_inst_kk->k_rho3.sync_host();
+  meam_inst_kk->k_frhop.sync_host();
+  meam_inst_kk->k_gamma.sync_host();
+  meam_inst_kk->k_dgamma1.sync_host();
+  meam_inst_kk->k_dgamma2.sync_host();
+  meam_inst_kk->k_dgamma3.sync_host();
+  meam_inst_kk->k_arho2b.sync_host();
+  meam_inst_kk->k_arho1.sync_host();
+  meam_inst_kk->k_arho2.sync_host();
+  meam_inst_kk->k_arho3.sync_host();
+  meam_inst_kk->k_arho3b.sync_host();
+  meam_inst_kk->k_t_ave.sync_host();
+  meam_inst_kk->k_tsq_ave.sync_host();
 
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
+  int m = 0;
+  const int last = first + n;
+  for (int i = first; i < last; i++) {
     meam_inst_kk->h_rho0[i] = buf[m++];
     meam_inst_kk->h_rho1[i] = buf[m++];
     meam_inst_kk->h_rho2[i] = buf[m++];
@@ -505,7 +506,7 @@ void PairMEAMKokkos<DeviceType>::unpack_forward_comm(int n, int first, double *b
     meam_inst_kk->h_arho2(i,3) = buf[m++];
     meam_inst_kk->h_arho2(i,4) = buf[m++];
     meam_inst_kk->h_arho2(i,5) = buf[m++];
-    for (k = 0; k < 10; k++) meam_inst_kk->h_arho3(i,k) = buf[m++];
+    for (int k = 0; k < 10; k++) meam_inst_kk->h_arho3(i,k) = buf[m++];
     meam_inst_kk->h_arho3b(i,0) = buf[m++];
     meam_inst_kk->h_arho3b(i,1) = buf[m++];
     meam_inst_kk->h_arho3b(i,2) = buf[m++];
@@ -516,17 +517,83 @@ void PairMEAMKokkos<DeviceType>::unpack_forward_comm(int n, int first, double *b
     meam_inst_kk->h_tsq_ave(i,1) = buf[m++];
     meam_inst_kk->h_tsq_ave(i,2) = buf[m++];
   }
+
+  meam_inst_kk->k_rho0.modify_host();
+  meam_inst_kk->k_rho1.modify_host();
+  meam_inst_kk->k_rho2.modify_host();
+  meam_inst_kk->k_rho3.modify_host();
+  meam_inst_kk->k_frhop.modify_host();
+  meam_inst_kk->k_gamma.modify_host();
+  meam_inst_kk->k_dgamma1.modify_host();
+  meam_inst_kk->k_dgamma2.modify_host();
+  meam_inst_kk->k_dgamma3.modify_host();
+  meam_inst_kk->k_arho2b.modify_host();
+  meam_inst_kk->k_arho1.modify_host();
+  meam_inst_kk->k_arho2.modify_host();
+  meam_inst_kk->k_arho3.modify_host();
+  meam_inst_kk->k_arho3b.modify_host();
+  meam_inst_kk->k_t_ave.modify_host();
+  meam_inst_kk->k_tsq_ave.modify_host();
 }
 
 /* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairMEAMKokkos<DeviceType>::pack_reverse_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf)
+{
+  first = first_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMPackReverseComm>(0,n),*this);
+  return n*30;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMPackReverseComm, const int &i) const {
+  int m = i*30;
+
+  v_buf[m++] = meam_inst_kk->d_rho0[i+first];
+  v_buf[m++] = meam_inst_kk->d_arho2b[i+first];
+  v_buf[m++] = meam_inst_kk->d_arho1(i+first,0);
+  v_buf[m++] = meam_inst_kk->d_arho1(i+first,1);
+  v_buf[m++] = meam_inst_kk->d_arho1(i+first,2);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,0);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,1);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,2);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,3);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,4);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,5);
+  for (int k = 0; k < 10; k++) v_buf[m++] = meam_inst_kk->d_arho3(i+first,k);
+  v_buf[m++] = meam_inst_kk->d_arho3b(i+first,0);
+  v_buf[m++] = meam_inst_kk->d_arho3b(i+first,1);
+  v_buf[m++] = meam_inst_kk->d_arho3b(i+first,2);
+  v_buf[m++] = meam_inst_kk->d_t_ave(i+first,0);
+  v_buf[m++] = meam_inst_kk->d_t_ave(i+first,1);
+  v_buf[m++] = meam_inst_kk->d_t_ave(i+first,2);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(i+first,0);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(i+first,1);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(i+first,2);
+}
+
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 int PairMEAMKokkos<DeviceType>::pack_reverse_comm(int n, int first, double *buf)
 {
-  int i,k,m,last;
+  meam_inst_kk->k_rho0.sync_host();
+  meam_inst_kk->k_arho2b.sync_host();
+  meam_inst_kk->k_arho1.sync_host();
+  meam_inst_kk->k_arho2.sync_host();
+  meam_inst_kk->k_arho3.sync_host();
+  meam_inst_kk->k_arho3b.sync_host();
+  meam_inst_kk->k_t_ave.sync_host();
+  meam_inst_kk->k_tsq_ave.sync_host();
 
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
+  int m = 0;
+  const int last = first + n;
+  for (int i = first; i < last; i++) {
     buf[m++] = meam_inst_kk->h_rho0[i];
     buf[m++] = meam_inst_kk->h_arho2b[i];
     buf[m++] = meam_inst_kk->h_arho1(i,0);
@@ -538,7 +605,7 @@ int PairMEAMKokkos<DeviceType>::pack_reverse_comm(int n, int first, double *buf)
     buf[m++] = meam_inst_kk->h_arho2(i,3);
     buf[m++] = meam_inst_kk->h_arho2(i,4);
     buf[m++] = meam_inst_kk->h_arho2(i,5);
-    for (k = 0; k < 10; k++) buf[m++] = meam_inst_kk->h_arho3(i,k);
+    for (int k = 0; k < 10; k++) buf[m++] = meam_inst_kk->h_arho3(i,k);
     buf[m++] = meam_inst_kk->h_arho3b(i,0);
     buf[m++] = meam_inst_kk->h_arho3b(i,1);
     buf[m++] = meam_inst_kk->h_arho3b(i,2);
@@ -554,14 +621,64 @@ int PairMEAMKokkos<DeviceType>::pack_reverse_comm(int n, int first, double *buf)
 }
 
 /* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::unpack_reverse_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf)
+{
+  d_sendlist = k_sendlist.view<DeviceType>();
+  iswap = iswap_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMUnpackReverseComm>(0,n),*this);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMUnpackReverseComm, const int &i) const {
+  int j = d_sendlist(iswap, i);
+  int m = i*30;
+
+  meam_inst_kk->d_rho0[j] += v_buf[m++];
+  meam_inst_kk->d_arho2b[j] += v_buf[m++];
+  meam_inst_kk->d_arho1(j,0) += v_buf[m++];
+  meam_inst_kk->d_arho1(j,1) += v_buf[m++];
+  meam_inst_kk->d_arho1(j,2) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,0) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,1) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,2) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,3) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,4) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,5) += v_buf[m++];
+  for (int k = 0; k < 10; k++) meam_inst_kk->d_arho3(j,k) += v_buf[m++];
+  meam_inst_kk->d_arho3b(j,0) += v_buf[m++];
+  meam_inst_kk->d_arho3b(j,1) += v_buf[m++];
+  meam_inst_kk->d_arho3b(j,2) += v_buf[m++];
+  meam_inst_kk->d_t_ave(j,0) += v_buf[m++];
+  meam_inst_kk->d_t_ave(j,1) += v_buf[m++];
+  meam_inst_kk->d_t_ave(j,2) += v_buf[m++];
+  meam_inst_kk->d_tsq_ave(j,0) += v_buf[m++];
+  meam_inst_kk->d_tsq_ave(j,1) += v_buf[m++];
+  meam_inst_kk->d_tsq_ave(j,2) += v_buf[m++];
+}
+
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 void PairMEAMKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  int i,j,k,m;
+  meam_inst_kk->k_rho0.sync_host();
+  meam_inst_kk->k_arho2b.sync_host();
+  meam_inst_kk->k_arho1.sync_host();
+  meam_inst_kk->k_arho2.sync_host();
+  meam_inst_kk->k_arho3.sync_host();
+  meam_inst_kk->k_arho3b.sync_host();
+  meam_inst_kk->k_t_ave.sync_host();
+  meam_inst_kk->k_tsq_ave.sync_host();
 
-  m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    const int j = list[i];
     meam_inst_kk->h_rho0[j] += buf[m++];
     meam_inst_kk->h_arho2b[j] += buf[m++];
     meam_inst_kk->h_arho1(j,0) += buf[m++];
@@ -573,7 +690,7 @@ void PairMEAMKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *b
     meam_inst_kk->h_arho2(j,3) += buf[m++];
     meam_inst_kk->h_arho2(j,4) += buf[m++];
     meam_inst_kk->h_arho2(j,5) += buf[m++];
-    for (k = 0; k < 10; k++) meam_inst_kk->h_arho3(j,k) += buf[m++];
+    for (int k = 0; k < 10; k++) meam_inst_kk->h_arho3(j,k) += buf[m++];
     meam_inst_kk->h_arho3b(j,0) += buf[m++];
     meam_inst_kk->h_arho3b(j,1) += buf[m++];
     meam_inst_kk->h_arho3b(j,2) += buf[m++];
@@ -584,46 +701,48 @@ void PairMEAMKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *b
     meam_inst_kk->h_tsq_ave(j,1) += buf[m++];
     meam_inst_kk->h_tsq_ave(j,2) += buf[m++];
   }
+
+  meam_inst_kk->k_rho0.modify_host();
+  meam_inst_kk->k_arho2b.modify_host();
+  meam_inst_kk->k_arho1.modify_host();
+  meam_inst_kk->k_arho2.modify_host();
+  meam_inst_kk->k_arho3.modify_host();
+  meam_inst_kk->k_arho3b.modify_host();
+  meam_inst_kk->k_t_ave.modify_host();
+  meam_inst_kk->k_tsq_ave.modify_host();
 }
 
 /* ----------------------------------------------------------------------
-   memory usage of local atom-based arrays
+   strip special bond flags from neighbor list entries
+   are not used with MEAM
+   need to do here so Fortran lib doesn't see them
+   done once per reneighbor so that neigh_f2c and neigh_c2f don't see them
 ------------------------------------------------------------------------- */
-template<class DeviceType>
-double PairMEAMKokkos<DeviceType>::memory_usage()
-{
-  double bytes = 11 * meam_inst_kk->nmax * sizeof(double);
-  bytes += (3 + 6 + 10 + 3 + 3 + 3) * meam_inst_kk->nmax * sizeof(double);
-  bytes += 3 * meam_inst_kk->maxneigh * sizeof(double);
-  return bytes;
-}
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMKernelNeighStrip, const int &ii) const {
-/* ----------------------------------------------------------------------
- *    strip special bond flags from neighbor list entries
- *       are not used with MEAM
- *          need to do here so Fortran lib doesn't see them
- *             done once per reneighbor so that neigh_f2c and neigh_c2f don't see them
- *             ------------------------------------------------------------------------- */
-    const int i = d_ilist_half[ii];
-    const int jnum_half = d_numneigh_half[i];
-    const int jnum_full = d_numneigh_full[i];
-    for (int jj = 0; jj < jnum_half; jj++) {
-        d_neighbors_half(i,jj) &= NEIGHMASK;
-    }
-    for (int jj = 0; jj < jnum_full; jj++) {
-        d_neighbors_full(i,jj) &= NEIGHMASK;
-    }
-}
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMKernelA, const int ii, int &n) const {
-    const int i = d_ilist_half[ii];
-    n += d_numneigh_half[i]; 
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMNeighStrip, const int &ii) const {
+
+  const int i = d_ilist_half[ii];
+  const int jnum_half = d_numneigh_half[i];
+  const int jnum_full = d_numneigh_full[i];
+  for (int jj = 0; jj < jnum_half; jj++)
+    d_neighbors_half(i,jj) &= NEIGHMASK;
+  for (int jj = 0; jj < jnum_full; jj++)
+    d_neighbors_full(i,jj) &= NEIGHMASK;
 }
 
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMOffsets, const int ii, int &n) const {
+  const int i = d_ilist_half[ii];
+  n += d_numneigh_half[i]; 
+}
+
+/* ---------------------------------------------------------------------- */
+
 namespace LAMMPS_NS {
 template class PairMEAMKokkos<LMPDeviceType>;
 #ifdef KOKKOS_ENABLE_CUDA
diff --git a/src/KOKKOS/pair_meam_kokkos.h b/src/KOKKOS/pair_meam_kokkos.h
index 114f4a1665..c18c9151f2 100644
--- a/src/KOKKOS/pair_meam_kokkos.h
+++ b/src/KOKKOS/pair_meam_kokkos.h
@@ -1,6 +1,6 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
@@ -12,31 +12,33 @@
 ------------------------------------------------------------------------- */
 
 #ifdef PAIR_CLASS
-
+// clang-format off
 PairStyle(meam/c/kk,PairMEAMKokkos<LMPDeviceType>)
 PairStyle(meam/c/kk/device,PairMEAMKokkos<LMPDeviceType>)
 PairStyle(meam/c/kk/host,PairMEAMKokkos<LMPHostType>)
 PairStyle(meam/kk,PairMEAMKokkos<LMPDeviceType>)
 PairStyle(meam/kk/device,PairMEAMKokkos<LMPDeviceType>)
 PairStyle(meam/kk/host,PairMEAMKokkos<LMPHostType>)
-
+// clang-format on
 #else
 
-#ifndef LMP_PAIR_MEAMC_KOKKOS_H
-#define LMP_PAIR_MEAMC_KOKKOS_H
+// clang-format off
+#ifndef LMP_PAIR_MEAM_KOKKOS_H
+#define LMP_PAIR_MEAM_KOKKOS_H
 
 #include "kokkos_base.h"
 #include "pair_kokkos.h"
 #include "pair_meam.h"
-#include "neigh_list_kokkos.h"
 #include "meam_kokkos.h"
 
-
 namespace LAMMPS_NS {
-struct TagPairMEAMKernelNeighStrip{};
-struct TagPairMEAMKernelA{};
+
+struct TagPairMEAMNeighStrip{};
+struct TagPairMEAMOffsets{};
 struct TagPairMEAMPackForwardComm{};
 struct TagPairMEAMUnpackForwardComm{};
+struct TagPairMEAMPackReverseComm{};
+struct TagPairMEAMUnpackReverseComm{};
 
 template<class DeviceType>
 class MEAMKokkos;
@@ -48,13 +50,13 @@ class PairMEAMKokkos : public PairMEAM, public KokkosBase {
   enum {COUL_FLAG=0};
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
-  //typedef EV_FLOAT value_type;
+  typedef int value_type;
 
   PairMEAMKokkos(class LAMMPS *);
-  virtual ~PairMEAMKokkos();
-  void compute(int, int);
-  void coeff(int, char **);
-  void init_style();
+  ~PairMEAMKokkos() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
 
   KOKKOS_INLINE_FUNCTION
   void operator()(TagPairMEAMPackForwardComm, const int&) const;
@@ -63,104 +65,59 @@ class PairMEAMKokkos : public PairMEAM, public KokkosBase {
   void operator()(TagPairMEAMUnpackForwardComm, const int&) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairMEAMKernelNeighStrip,  const int&) const;
+  void operator()(TagPairMEAMPackReverseComm, const int&) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairMEAMKernelA,  const int, int&) const;
+  void operator()(TagPairMEAMUnpackReverseComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMNeighStrip,  const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMOffsets,  const int, int&) const;
 
   int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
-                       int, int *);
-  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
-  int pack_reverse_comm(int, int, double *);
-  void unpack_reverse_comm(int, int *, double *);
-  double memory_usage();
+                               int, int *) override;
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&) override;
+  void unpack_forward_comm(int, int, double *) override;
+  int pack_reverse_comm_kokkos(int, int, DAT::tdual_xfloat_1d&) override;
+  int pack_reverse_comm(int, int, double *) override;
+  void unpack_reverse_comm_kokkos(int, DAT::tdual_int_2d,
+                                  int, DAT::tdual_xfloat_1d&) override;
+  void unpack_reverse_comm(int, int *, double *) override;
 
  protected:
   class MEAMKokkos<DeviceType> *meam_inst_kk;
-  typename AT::t_x_array_randomread x;
+  typename AT::t_x_array x;
   typename AT::t_f_array f;
-  typename AT::t_int_1d_randomread type;
+  typename AT::t_int_1d type;
   
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
-  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
-  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
 
-  DAT::tdual_int_1d k_offset; 
-  HAT::t_int_1d h_offset;
-  typename AT::t_int_1d_randomread d_offset;
+  typename AT::t_int_1d d_offset;
   
   DAT::tdual_int_1d k_map; 
-  typename AT::t_int_1d_randomread d_map;
-  typename AT::t_int_1d_randomread d_ilist_half;
-  typename AT::t_int_1d_randomread d_numneigh_half;
+  typename AT::t_int_1d d_map;
+  typename AT::t_int_2d d_scale;
+  typename AT::t_int_1d d_ilist_half;
+  typename AT::t_int_1d d_numneigh_half;
   typename AT::t_neighbors_2d d_neighbors_half;
-  typename AT::t_int_1d_randomread d_numneigh_full;
+  typename AT::t_int_1d d_numneigh_full;
   typename AT::t_neighbors_2d d_neighbors_full;
   typename AT::t_int_2d d_sendlist;
   typename AT::t_xfloat_1d_um v_buf;
-   
+
+  int iswap,first;   
   int neighflag,nlocal,nall,eflag,vflag;
-  int iswap; 
-  int first;
 
   friend void pair_virial_fdotr_compute<PairMEAMKokkos>(PairMEAMKokkos*);
-
 };
 
 }
-
 #endif
 #endif
 
-/* ERROR/WARNING messages:
-
-E: MEAM library error %d
-
-A call to the MEAM Fortran library returned an error.
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Pair style MEAM requires newton pair on
-
-See the newton command.  This is a restriction to use the MEAM
-potential.
-
-E: Cannot open MEAM potential file %s
-
-The specified MEAM potential file cannot be opened.  Check that the
-path and name are correct.
-
-E: Incorrect format in MEAM potential file
-
-Incorrect number of words per line in the potential file.
-
-E: Unrecognized lattice type in MEAM file 1
-
-The lattice type in an entry of the MEAM library file is not
-valid.
-
-E: Did not find all elements in MEAM library file
-
-The requested elements were not found in the MEAM file.
-
-E: Keyword %s in MEAM parameter file not recognized
-
-Self-explanatory.
-
-E: Unrecognized lattice type in MEAM file 2
-
-The lattice type in an entry of the MEAM parameter file is not
-valid.
-
-*/
diff --git a/src/MEAM/meam.h b/src/MEAM/meam.h
index 8b94ac0084..8a2f43e354 100644
--- a/src/MEAM/meam.h
+++ b/src/MEAM/meam.h
@@ -27,7 +27,9 @@ typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, T
 class MEAM {
  public:
   MEAM(Memory *mem);
-  ~MEAM();
+  virtual ~MEAM();
+
+  int copymode;
 
  protected:
   Memory *memory;
@@ -285,8 +287,8 @@ class MEAM {
                          double *rozero, int *ibar);
   void meam_setup_param(int which, double value, int nindex, int *index /*index(3)*/,
                         int *errorflag);
-  void meam_setup_done(double *cutmax);
-  void meam_dens_setup(int atom_nmax, int nall, int n_neigh);
+  virtual void meam_setup_done(double *cutmax);
+  virtual void meam_dens_setup(int atom_nmax, int nall, int n_neigh);
   void meam_dens_init(int i, int ntype, int *type, int *fmap, double **x, int numneigh,
                       int *firstneigh, int numneigh_full, int *firstneigh_full, int fnoffset);
   void meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom,
diff --git a/src/MEAM/meam_impl.cpp b/src/MEAM/meam_impl.cpp
index 499a2b1520..d0d81cee88 100644
--- a/src/MEAM/meam_impl.cpp
+++ b/src/MEAM/meam_impl.cpp
@@ -36,6 +36,7 @@ MEAM::MEAM(Memory* mem)
 
   maxneigh = 0;
   scrfcn = dscrfcn = fcpair = nullptr;
+  copymode = 0;
 
   neltypes = 0;
   for (int i = 0; i < maxelt; i++) {
@@ -53,6 +54,8 @@ MEAM::MEAM(Memory* mem)
 
 MEAM::~MEAM()
 {
+  if (copymode) return;
+
   memory->destroy(this->phirar6);
   memory->destroy(this->phirar5);
   memory->destroy(this->phirar4);
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index ab027dcb89..6cbe5c69b9 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -75,7 +75,8 @@ PairMEAM::~PairMEAM()
 {
   if (copymode) return;
 
-  delete meam_inst;
+  if (meam_inst)
+    delete meam_inst;
 
   if (allocated) {
     memory->destroy(setflag);
diff --git a/src/MEAM/pair_meam.h b/src/MEAM/pair_meam.h
index ffe8045ac9..304e7eb41f 100644
--- a/src/MEAM/pair_meam.h
+++ b/src/MEAM/pair_meam.h
@@ -52,7 +52,7 @@ class PairMEAM : public Pair {
 
   double **scale;    // scaling factor for adapt
 
-  virtual void allocate();
+  void allocate();
   void read_files(const std::string &, const std::string &);
   void read_global_meam_file(const std::string &);
   void read_user_meam_file(const std::string &);
diff --git a/src/pair.cpp b/src/pair.cpp
index 44f23745d9..5ce4dc2d32 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -126,6 +126,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   datamask_modify = ALL_MASK;
 
   kokkosable = 0;
+  reverse_comm_device = 0;
   copymode = 0;
 }
 
diff --git a/src/pair.h b/src/pair.h
index 4763a225d2..5bad9e14a3 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -123,6 +123,7 @@ class Pair : protected Pointers {
   ExecutionSpace execution_space;
   unsigned int datamask_read, datamask_modify;
   int kokkosable;    // 1 if Kokkos pair
+  int reverse_comm_device;    // 1 if reverse comm on Device
 
   Pair(class LAMMPS *);
   ~Pair() override;

From 23ee2a97fa2907040cef8b8f5d266fec7f43d515 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 1 Jul 2022 11:24:50 -0600
Subject: [PATCH 499/585] Whitespace

---
 src/KOKKOS/meam_dens_init_kokkos.h | 2 +-
 src/KOKKOS/meam_funcs_kokkos.h     | 6 +++---
 src/KOKKOS/meam_kokkos.h           | 8 ++++----
 src/KOKKOS/pair_meam_kokkos.cpp    | 8 ++++----
 src/KOKKOS/pair_meam_kokkos.h      | 8 ++++----
 5 files changed, 16 insertions(+), 16 deletions(-)

diff --git a/src/KOKKOS/meam_dens_init_kokkos.h b/src/KOKKOS/meam_dens_init_kokkos.h
index bcf0e7433e..aa0be60cde 100644
--- a/src/KOKKOS/meam_dens_init_kokkos.h
+++ b/src/KOKKOS/meam_dens_init_kokkos.h
@@ -14,7 +14,7 @@ void MEAMKokkos<DeviceType>::operator()(TagMEAMDensInit<NEIGHFLAG>, const int &i
   ii = d_ilist_half[i];
   offsetval = d_offset[i];
   // compute screening function and derivatives
-  this->template getscreen<NEIGHFLAG>(ii, offsetval, x, d_numneigh_half, 
+  this->template getscreen<NEIGHFLAG>(ii, offsetval, x, d_numneigh_half,
             d_numneigh_full, ntype, type, d_map);
 
   // calculate intermediate density terms to be communicated
diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h
index f02def0676..0e58e85db1 100644
--- a/src/KOKKOS/meam_funcs_kokkos.h
+++ b/src/KOKKOS/meam_funcs_kokkos.h
@@ -29,9 +29,9 @@ using namespace MathSpecialKokkos;
 //  4 => G = sqrt(1+gamma)
 // -5 => G = +-sqrt(abs(1+gamma))
 //
-template<class DeviceType> 
+template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &errorflag) const 
+double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &errorflag) const
 {
   double gsmooth_switchpoint;
 
@@ -74,7 +74,7 @@ double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &er
 //
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-double MEAMKokkos<DeviceType>::dG_gam(const double gamma, const int ibar, double& dG) const 
+double MEAMKokkos<DeviceType>::dG_gam(const double gamma, const int ibar, double& dG) const
 {
   double gsmooth_switchpoint;
   double G;
diff --git a/src/KOKKOS/meam_kokkos.h b/src/KOKKOS/meam_kokkos.h
index fb34f45b5c..57002b032c 100644
--- a/src/KOKKOS/meam_kokkos.h
+++ b/src/KOKKOS/meam_kokkos.h
@@ -33,7 +33,7 @@ class MEAMKokkos : public MEAM
   template<int NEIGHFLAG>
   KOKKOS_INLINE_FUNCTION
   void operator()(TagMEAMDensInit<NEIGHFLAG>, const int&) const;
-  
+
   KOKKOS_INLINE_FUNCTION
   void operator()(TagMEAMZero, const int&) const;
 
@@ -73,8 +73,8 @@ class MEAMKokkos : public MEAM
                       int, int);
   void meam_dens_final(int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d,
                        int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_int_2d, int&, EV_FLOAT&);
-  void meam_force(int, int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d, 
-                  int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array, typename AT::t_int_1d, 
+  void meam_force(int, int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d,
+                  int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array, typename AT::t_int_1d,
                   typename AT::t_int_1d, typename AT::t_f_array, typename ArrayTypes<DeviceType>::t_virial_array,
                   typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_neighbors_2d, typename AT::t_neighbors_2d,
                   int, int, EV_FLOAT&);
@@ -100,7 +100,7 @@ class MEAMKokkos : public MEAM
   KOKKOS_INLINE_FUNCTION
   double zbl(const double, const int, const int) const;
   KOKKOS_INLINE_FUNCTION
-  double embedding(const double, const double, const double, double&) const; 
+  double embedding(const double, const double, const double, double&) const;
   KOKKOS_INLINE_FUNCTION
   double erose(const double, const double, const double, const double, const double, const double, const int) const;
   KOKKOS_INLINE_FUNCTION
diff --git a/src/KOKKOS/pair_meam_kokkos.cpp b/src/KOKKOS/pair_meam_kokkos.cpp
index 33343f4af5..1879422f60 100644
--- a/src/KOKKOS/pair_meam_kokkos.cpp
+++ b/src/KOKKOS/pair_meam_kokkos.cpp
@@ -135,7 +135,7 @@ void PairMEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // loop over my atoms followed by communication
 
   int errorflag = 0;
-  
+
   d_offset = typename AT::t_int_1d("pair:offset",inum_half+1);
   {
     // local variables for lambda capture
@@ -352,7 +352,7 @@ void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMPackForwardComm, const in
   v_buf[m++] = meam_inst_kk->d_tsq_ave(j,0);
   v_buf[m++] = meam_inst_kk->d_tsq_ave(j,1);
   v_buf[m++] = meam_inst_kk->d_tsq_ave(j,2);
-} 
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -402,7 +402,7 @@ void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMUnpackForwardComm, const
     meam_inst_kk->d_tsq_ave(i+first,2) = v_buf[m++];
  }
 
-/* ---------------------------------------------------------------------- */ 
+/* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
 int PairMEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
@@ -738,7 +738,7 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMOffsets, const int ii, int &n) const {
   const int i = d_ilist_half[ii];
-  n += d_numneigh_half[i]; 
+  n += d_numneigh_half[i];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/pair_meam_kokkos.h b/src/KOKKOS/pair_meam_kokkos.h
index c18c9151f2..fef4266b8a 100644
--- a/src/KOKKOS/pair_meam_kokkos.h
+++ b/src/KOKKOS/pair_meam_kokkos.h
@@ -92,15 +92,15 @@ class PairMEAMKokkos : public PairMEAM, public KokkosBase {
   typename AT::t_x_array x;
   typename AT::t_f_array f;
   typename AT::t_int_1d type;
-  
+
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
   typename AT::t_efloat_1d d_eatom;
   typename AT::t_virial_array d_vatom;
 
   typename AT::t_int_1d d_offset;
-  
-  DAT::tdual_int_1d k_map; 
+
+  DAT::tdual_int_1d k_map;
   typename AT::t_int_1d d_map;
   typename AT::t_int_2d d_scale;
   typename AT::t_int_1d d_ilist_half;
@@ -111,7 +111,7 @@ class PairMEAMKokkos : public PairMEAM, public KokkosBase {
   typename AT::t_int_2d d_sendlist;
   typename AT::t_xfloat_1d_um v_buf;
 
-  int iswap,first;   
+  int iswap,first;
   int neighflag,nlocal,nall,eflag,vflag;
 
   friend void pair_virial_fdotr_compute<PairMEAMKokkos>(PairMEAMKokkos*);

From 27165f82b4f1454f04d8d80748c3605ef65e9575 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 1 Jul 2022 12:09:48 -0600
Subject: [PATCH 500/585] Fix urls and license

---
 src/KOKKOS/meam_dens_final_kokkos.h | 14 ++++++++++++++
 src/KOKKOS/meam_dens_init_kokkos.h  | 14 ++++++++++++++
 src/KOKKOS/meam_funcs_kokkos.h      |  3 ++-
 src/KOKKOS/meam_impl_kokkos.h       |  3 ++-
 src/KOKKOS/meam_kokkos.h            | 13 +++++++++++++
 src/KOKKOS/meam_setup_done_kokkos.h | 14 ++++++++++++++
 src/KOKKOS/pair_meam_kokkos.cpp     |  1 +
 7 files changed, 60 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/meam_dens_final_kokkos.h b/src/KOKKOS/meam_dens_final_kokkos.h
index 4a212d3597..aede2cbcc7 100644
--- a/src/KOKKOS/meam_dens_final_kokkos.h
+++ b/src/KOKKOS/meam_dens_final_kokkos.h
@@ -1,3 +1,17 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
 #include "meam_kokkos.h"
 #include "math_special.h"
 
diff --git a/src/KOKKOS/meam_dens_init_kokkos.h b/src/KOKKOS/meam_dens_init_kokkos.h
index aa0be60cde..4342cc1ba1 100644
--- a/src/KOKKOS/meam_dens_init_kokkos.h
+++ b/src/KOKKOS/meam_dens_init_kokkos.h
@@ -1,3 +1,17 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
 #include "meam_kokkos.h"
 #include "math_special_kokkos.h"
 
diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h
index 0e58e85db1..a20f0c9182 100644
--- a/src/KOKKOS/meam_funcs_kokkos.h
+++ b/src/KOKKOS/meam_funcs_kokkos.h
@@ -1,6 +1,7 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/KOKKOS/meam_impl_kokkos.h b/src/KOKKOS/meam_impl_kokkos.h
index 0a787ba2eb..be69f247be 100644
--- a/src/KOKKOS/meam_impl_kokkos.h
+++ b/src/KOKKOS/meam_impl_kokkos.h
@@ -1,6 +1,7 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
diff --git a/src/KOKKOS/meam_kokkos.h b/src/KOKKOS/meam_kokkos.h
index 57002b032c..74f815e912 100644
--- a/src/KOKKOS/meam_kokkos.h
+++ b/src/KOKKOS/meam_kokkos.h
@@ -1,3 +1,16 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
 #ifndef LMP_MEAMKOKKOS_H
 #define LMP_MEAMKOKKOS_H
 
diff --git a/src/KOKKOS/meam_setup_done_kokkos.h b/src/KOKKOS/meam_setup_done_kokkos.h
index 7d5de12427..8b705217b0 100644
--- a/src/KOKKOS/meam_setup_done_kokkos.h
+++ b/src/KOKKOS/meam_setup_done_kokkos.h
@@ -1,3 +1,17 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
 #include "meam_kokkos.h"
 
 template<class DeviceType>
diff --git a/src/KOKKOS/pair_meam_kokkos.cpp b/src/KOKKOS/pair_meam_kokkos.cpp
index 1879422f60..47e5ab8f96 100644
--- a/src/KOKKOS/pair_meam_kokkos.cpp
+++ b/src/KOKKOS/pair_meam_kokkos.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories

From becd876166ca3af8cf4c62a4fd6cefe1c09414ff Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 1 Jul 2022 12:28:13 -0600
Subject: [PATCH 501/585] small tweaks

---
 src/KOKKOS/math_special_kokkos.cpp | 195 +----------------------------
 src/KOKKOS/math_special_kokkos.h   |   5 +-
 2 files changed, 5 insertions(+), 195 deletions(-)

diff --git a/src/KOKKOS/math_special_kokkos.cpp b/src/KOKKOS/math_special_kokkos.cpp
index eca64fbb4e..84c584a5cc 100644
--- a/src/KOKKOS/math_special_kokkos.cpp
+++ b/src/KOKKOS/math_special_kokkos.cpp
@@ -1,202 +1,11 @@
 // clang-format off
-#include "math_special_kokkos.h"
 
+#include "math_special_kokkos.h"
 #include <cmath>
-#include <cstdint> // IWYU pragma: keep
-#include <limits>
+#include <cstdint>
 
 using namespace LAMMPS_NS;
 
-static constexpr int nmaxfactorial = 167;
-
-/* ----------------------------------------------------------------------
-   factorial n table, size nmaxfactorial+1
-------------------------------------------------------------------------- */
-
-static const double nfac_table[] = {
-  1,
-  1,
-  2,
-  6,
-  24,
-  120,
-  720,
-  5040,
-  40320,
-  362880,
-  3628800,
-  39916800,
-  479001600,
-  6227020800,
-  87178291200,
-  1307674368000,
-  20922789888000,
-  355687428096000,
-  6.402373705728e+15,
-  1.21645100408832e+17,
-  2.43290200817664e+18,
-  5.10909421717094e+19,
-  1.12400072777761e+21,
-  2.5852016738885e+22,
-  6.20448401733239e+23,
-  1.5511210043331e+25,
-  4.03291461126606e+26,
-  1.08888694504184e+28,
-  3.04888344611714e+29,
-  8.8417619937397e+30,
-  2.65252859812191e+32,
-  8.22283865417792e+33,
-  2.63130836933694e+35,
-  8.68331761881189e+36,
-  2.95232799039604e+38,
-  1.03331479663861e+40,
-  3.71993326789901e+41,
-  1.37637530912263e+43,
-  5.23022617466601e+44,
-  2.03978820811974e+46,
-  8.15915283247898e+47,
-  3.34525266131638e+49,
-  1.40500611775288e+51,
-  6.04152630633738e+52,
-  2.65827157478845e+54,
-  1.1962222086548e+56,
-  5.50262215981209e+57,
-  2.58623241511168e+59,
-  1.24139155925361e+61,
-  6.08281864034268e+62,
-  3.04140932017134e+64,
-  1.55111875328738e+66,
-  8.06581751709439e+67,
-  4.27488328406003e+69,
-  2.30843697339241e+71,
-  1.26964033536583e+73,
-  7.10998587804863e+74,
-  4.05269195048772e+76,
-  2.35056133128288e+78,
-  1.3868311854569e+80,
-  8.32098711274139e+81,
-  5.07580213877225e+83,
-  3.14699732603879e+85,
-  1.98260831540444e+87,
-  1.26886932185884e+89,
-  8.24765059208247e+90,
-  5.44344939077443e+92,
-  3.64711109181887e+94,
-  2.48003554243683e+96,
-  1.71122452428141e+98,
-  1.19785716699699e+100,
-  8.50478588567862e+101,
-  6.12344583768861e+103,
-  4.47011546151268e+105,
-  3.30788544151939e+107,
-  2.48091408113954e+109,
-  1.88549470166605e+111,
-  1.45183092028286e+113,
-  1.13242811782063e+115,
-  8.94618213078297e+116,
-  7.15694570462638e+118,
-  5.79712602074737e+120,
-  4.75364333701284e+122,
-  3.94552396972066e+124,
-  3.31424013456535e+126,
-  2.81710411438055e+128,
-  2.42270953836727e+130,
-  2.10775729837953e+132,
-  1.85482642257398e+134,
-  1.65079551609085e+136,
-  1.48571596448176e+138,
-  1.3520015276784e+140,
-  1.24384140546413e+142,
-  1.15677250708164e+144,
-  1.08736615665674e+146,
-  1.03299784882391e+148,
-  9.91677934870949e+149,
-  9.61927596824821e+151,
-  9.42689044888324e+153,
-  9.33262154439441e+155,
-  9.33262154439441e+157,
-  9.42594775983835e+159,
-  9.61446671503512e+161,
-  9.90290071648618e+163,
-  1.02990167451456e+166,
-  1.08139675824029e+168,
-  1.14628056373471e+170,
-  1.22652020319614e+172,
-  1.32464181945183e+174,
-  1.44385958320249e+176,
-  1.58824554152274e+178,
-  1.76295255109024e+180,
-  1.97450685722107e+182,
-  2.23119274865981e+184,
-  2.54355973347219e+186,
-  2.92509369349301e+188,
-  3.3931086844519e+190,
-  3.96993716080872e+192,
-  4.68452584975429e+194,
-  5.5745857612076e+196,
-  6.68950291344912e+198,
-  8.09429852527344e+200,
-  9.8750442008336e+202,
-  1.21463043670253e+205,
-  1.50614174151114e+207,
-  1.88267717688893e+209,
-  2.37217324288005e+211,
-  3.01266001845766e+213,
-  3.8562048236258e+215,
-  4.97450422247729e+217,
-  6.46685548922047e+219,
-  8.47158069087882e+221,
-  1.118248651196e+224,
-  1.48727070609069e+226,
-  1.99294274616152e+228,
-  2.69047270731805e+230,
-  3.65904288195255e+232,
-  5.01288874827499e+234,
-  6.91778647261949e+236,
-  9.61572319694109e+238,
-  1.34620124757175e+241,
-  1.89814375907617e+243,
-  2.69536413788816e+245,
-  3.85437071718007e+247,
-  5.5502938327393e+249,
-  8.04792605747199e+251,
-  1.17499720439091e+254,
-  1.72724589045464e+256,
-  2.55632391787286e+258,
-  3.80892263763057e+260,
-  5.71338395644585e+262,
-  8.62720977423323e+264,
-  1.31133588568345e+267,
-  2.00634390509568e+269,
-  3.08976961384735e+271,
-  4.78914290146339e+273,
-  7.47106292628289e+275,
-  1.17295687942641e+278,
-  1.85327186949373e+280,
-  2.94670227249504e+282,
-  4.71472363599206e+284,
-  7.59070505394721e+286,
-  1.22969421873945e+289,
-  2.0044015765453e+291,
-  3.28721858553429e+293,
-  5.42391066613159e+295,
-  9.00369170577843e+297,
-  1.503616514865e+300, // nmaxfactorial = 167
-};
-
-/* ----------------------------------------------------------------------
-   factorial n vial lookup from precomputed table
-------------------------------------------------------------------------- */
-
-double MathSpecialKokkos::factorial(const int n)
-{
-  if (n < 0 || n > nmaxfactorial)
-    return std::numeric_limits<double>::quiet_NaN();
-
-  return nfac_table[n];
-}
-
-
 /* Library libcerf:
  *   Compute complex error functions, based on a new implementation of
  *   Faddeeva's w_of_z. Also provide Dawson and Voigt functions.
diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h
index 0264cb4134..35a8bf56c5 100644
--- a/src/KOKKOS/math_special_kokkos.h
+++ b/src/KOKKOS/math_special_kokkos.h
@@ -1,3 +1,4 @@
+// clang-format off
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -14,8 +15,8 @@
 #ifndef LMP_MATH_SPECIAL_KOKKOS_H
 #define LMP_MATH_SPECIAL_KOKKOS_H
 
-#include "kokkos_type.h"
 #include <cmath>
+#include "kokkos_type.h"
 
 namespace LAMMPS_NS {
 
@@ -171,7 +172,7 @@ namespace MathSpecialKokkos {
   static inline double expmsq(double x)
   {
     x *= x;
-    x *= 1.4426950408889634074;    // log_2(e)
+    x *= 1.4426950408889634074; // log_2(e)
 #if defined(__BYTE_ORDER__) && __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
     return (x < 1023.0) ? exp2_x86(-x) : 0.0;
 #else

From d385a9be9d7b519d04b58ab7b0c7b8ed272d22d9 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 1 Jul 2022 13:13:57 -0600
Subject: [PATCH 502/585] finished debug of induce iterations

---
 examples/amoeba/in.water_box.amoeba |  4 +--
 src/AMOEBA/amoeba_induce.cpp        |  8 +----
 src/AMOEBA/pair_amoeba.cpp          | 49 ++++++-----------------------
 3 files changed, 13 insertions(+), 48 deletions(-)

diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index be21af5f9a..9c46f9d5c8 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -43,5 +43,5 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index ec9cd1f1d3..9398cbf593 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -25,10 +25,6 @@
 #include "memory.h"
 #include "error.h"
 
-// DEBUG
-
-#include "update.h"
-
 #include <cmath>
 #include <cstring>
 
@@ -385,9 +381,7 @@ void PairAmoeba::induce()
       }
     }
 
-    // DEBUG
-
-    printf("CG iteration count = %d\n",iter);
+    // if (comm->me == 0) printf("CG iteration count = %d\n",iter);
 
     // terminate the calculation if dipoles failed to converge
     // NOTE: could make this an error
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index f5281e964b..73a6b52162 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -1750,20 +1750,20 @@ void PairAmoeba::precond_neigh()
   int *ilist,*jlist,*numneigh,**firstneigh;
   int *neighptr;
 
-  // set cutoffs and taper coeffs
-  // add skin to cutoff, same as for main neighbor list
-  // note that Tinker (and thus LAMMPS) does not apply the
+  // DEBUG
+
+  if (comm->me == 0.0) printf("Reneighbor on step %ld\n",update->ntimestep);
+
+  // NOTE: no skin added to cutoff for this shorter neighbor list
+  // also note that Tinker (and thus LAMMPS) does not apply the
   //   distance cutoff in the CG iterations in induce.cpp,
-  //   all interactions in this skin-extended neigh list are
+  //   rather all interactions in the precond neigh list are
   //   used every step until the neighbor list is rebuilt,
-  //   this means the cut+skin distance is not exactly enforced,
-  //   neighbors outside may contribute, neighbors inside may not
+  //   this means the cutoff distance is not exactly enforced,
+  //   on a later step atoms outside may contribute, atoms inside may not
 
   choose(USOLV);
 
-  double off = sqrt(off2);
-  off2 = (off + neighbor->skin) * (off + neighbor->skin);
-
   // atoms and neighbor list
 
   double **x = atom->x;
@@ -1776,13 +1776,6 @@ void PairAmoeba::precond_neigh()
   // store all induce neighs of owned atoms within shorter cutoff
   // scan longer-cutoff neighbor list of I
 
-
-  // DEBUG
-
-  int *ncount;
-  memory->create(ncount,atom->nlocal,"amoeba:ncount");
-  for (int i = 0; i < atom->nlocal; i++) ncount[i] = 0;
-
   ipage_precond->reset();
 
   for (ii = 0; ii < inum; ii++) {
@@ -1806,35 +1799,13 @@ void PairAmoeba::precond_neigh()
       delz = ztmp - x[j][2];
       rsq = delx*delx + dely*dely + delz*delz;
 
-      if (rsq < off2) {
-        neighptr[n++] = jlist[jj];
-
-        // DEBUG
-
-        int jcount = atom->map(atom->tag[j]);
-        ncount[jcount]++;
-      }
+      if (rsq < off2) neighptr[n++] = jlist[jj];
     }
 
     firstneigh_precond[i] = neighptr;
     numneigh_precond[i] = n;
     ipage_precond->vgot(n);
-
-    // DEBUG
-
-    ncount[i] += n;
   }
-
-  // DEBUG
-
-  if (update->ntimestep == 0) {
-    for (int i = 1; i <= atom->nlocal; i++) {
-      int ilocal = atom->map(i);
-      printf("PRECOND id %d ilocal %d numneigh %d\n",i,ilocal,ncount[ilocal]);
-    }
-  }
-
-  memory->destroy(ncount);
 }
 
 

From 2bfbd6fba1c3a23995c1ffb21928a00df8a43cd9 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 1 Jul 2022 13:17:50 -0600
Subject: [PATCH 503/585] Update Kokkos library in LAMMPS to v3.6.1

---
 lib/kokkos/CHANGELOG.md                       | 16 ++++
 lib/kokkos/CMakeLists.txt                     |  2 +-
 lib/kokkos/Makefile.kokkos                    |  2 +-
 lib/kokkos/algorithms/src/Kokkos_Sort.hpp     | 79 ++++++++-----------
 lib/kokkos/algorithms/unit_tests/TestSort.hpp | 58 ++++++++++++++
 .../containers/src/Kokkos_ScatterView.hpp     | 40 +---------
 lib/kokkos/containers/src/Kokkos_Vector.hpp   | 18 ++---
 .../containers/unit_tests/TestVector.hpp      | 17 ++++
 lib/kokkos/core/src/CMakeLists.txt            |  1 +
 .../core/src/Cuda/Kokkos_Cuda_Instance.cpp    |  9 +++
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp |  2 +-
 .../core/src/HIP/Kokkos_HIP_Instance.cpp      |  4 +-
 .../core/src/HIP/Kokkos_HIP_KernelLaunch.hpp  |  2 +
 lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp  |  3 +-
 lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp  |  9 +++
 lib/kokkos/core/src/HPX/Kokkos_HPX.cpp        |  9 +++
 lib/kokkos/core/src/Kokkos_Cuda.hpp           |  1 +
 lib/kokkos/core/src/Kokkos_HIP_Space.hpp      |  3 +
 lib/kokkos/core/src/Kokkos_HPX.hpp            |  1 +
 lib/kokkos/core/src/Kokkos_OpenMP.hpp         |  1 +
 lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp   |  3 +
 lib/kokkos/core/src/Kokkos_SYCL.hpp           |  3 +
 lib/kokkos/core/src/Kokkos_Serial.hpp         |  1 +
 lib/kokkos/core/src/Kokkos_Threads.hpp        |  1 +
 .../core/src/OpenMP/Kokkos_OpenMP_Exec.cpp    | 14 +++-
 .../core/src/OpenMP/Kokkos_OpenMP_Exec.hpp    | 10 ++-
 .../core/src/SYCL/Kokkos_SYCL_Instance.hpp    |  2 +-
 .../core/src/Threads/Kokkos_ThreadsExec.cpp   | 74 ++++++++++++++---
 .../core/src/Threads/Kokkos_ThreadsExec.hpp   |  5 +-
 .../src/impl/Kokkos_Profiling_Interface.hpp   |  7 +-
 lib/kokkos/core/src/impl/Kokkos_Serial.cpp    |  9 +++
 .../core/src/impl/Kokkos_ViewMapping.hpp      | 59 +++++++-------
 .../core/src/impl/Kokkos_ViewTracker.hpp      |  2 +
 lib/kokkos/core/unit_test/TestViewAPI.hpp     | 14 ++++
 lib/kokkos/core/unit_test/TestViewAPI_e.hpp   | 29 +++++++
 .../unit_test/tools/TestEventCorrectness.hpp  | 15 ++--
 lib/kokkos/master_history.txt                 |  1 +
 37 files changed, 363 insertions(+), 163 deletions(-)

diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md
index dfbe22edde..a908507704 100644
--- a/lib/kokkos/CHANGELOG.md
+++ b/lib/kokkos/CHANGELOG.md
@@ -1,5 +1,21 @@
 # Change Log
 
+## [3.6.01](https://github.com/kokkos/kokkos/tree/3.6.01) (2022-05-23)
+[Full Changelog](https://github.com/kokkos/kokkos/compare/3.6.00...3.6.01)
+
+### Bug Fixes:
+- Fix Threads: Fix serial resizing scratch space (3.6.01 cherry-pick) [\#5109](https://github.com/kokkos/kokkos/pull/5109)
+- Fix ScatterMin/ScatterMax to use proper atomics (3.6.01 cherry-pick) [\#5046](https://github.com/kokkos/kokkos/pull/5046)
+- Fix allocating large Views [\#4907](https://github.com/kokkos/kokkos/pull/4907)
+- Fix bounds errors with Kokkos::sort [\#4980](https://github.com/kokkos/kokkos/pull/4980)
+- Fix HIP version when printing the configuration [\#4872](https://github.com/kokkos/kokkos/pull/4872)
+- Fixed `_CUDA_ARCH__` to `__CUDA_ARCH__` for CUDA LDG [\#4893](https://github.com/kokkos/kokkos/pull/4893)
+- Fixed an incorrect struct initialization [\#5028](https://github.com/kokkos/kokkos/pull/5028)
+- Fix racing condition in `HIPParallelLaunch` [\#5008](https://github.com/kokkos/kokkos/pull/5008)
+- Avoid deprecation warnings with `OpenMPExec::validate_partition` [\#4982](https://github.com/kokkos/kokkos/pull/4982)
+- Make View self-assignment not produce double-free [\#5024](https://github.com/kokkos/kokkos/pull/5024)
+
+
 ## [3.6.00](https://github.com/kokkos/kokkos/tree/3.6.00) (2022-02-18)
 [Full Changelog](https://github.com/kokkos/kokkos/compare/3.5.00...3.6.00)
 
diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt
index e1c6893725..b0a54118a0 100644
--- a/lib/kokkos/CMakeLists.txt
+++ b/lib/kokkos/CMakeLists.txt
@@ -136,7 +136,7 @@ ENDIF()
 
 set(Kokkos_VERSION_MAJOR 3)
 set(Kokkos_VERSION_MINOR 6)
-set(Kokkos_VERSION_PATCH 00)
+set(Kokkos_VERSION_PATCH 01)
 set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}")
 math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}")
 
diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index aa5f7c98f8..755831452b 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -12,7 +12,7 @@ endif
 
 KOKKOS_VERSION_MAJOR = 3
 KOKKOS_VERSION_MINOR = 6
-KOKKOS_VERSION_PATCH = 00
+KOKKOS_VERSION_PATCH = 01
 KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc)
 
 # Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Threads,Serial
diff --git a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
index cde5e6857e..ce97de9b7d 100644
--- a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
+++ b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
@@ -422,54 +422,34 @@ class BinSort {
 
 template <class KeyViewType>
 struct BinOp1D {
-  int max_bins_;
-  double mul_;
-  typename KeyViewType::const_value_type range_;
-  typename KeyViewType::const_value_type min_;
+  int max_bins_ = {};
+  double mul_   = {};
+  double min_   = {};
 
-  BinOp1D()
-      : max_bins_(0),
-        mul_(0.0),
-        range_(typename KeyViewType::const_value_type()),
-        min_(typename KeyViewType::const_value_type()) {}
+  BinOp1D() = default;
 
   // Construct BinOp with number of bins, minimum value and maxuimum value
   BinOp1D(int max_bins__, typename KeyViewType::const_value_type min,
           typename KeyViewType::const_value_type max)
       : max_bins_(max_bins__ + 1),
-        // Cast to int64_t to avoid possible overflow when using integer
-        mul_(std::is_integral<typename KeyViewType::const_value_type>::value
-                 ? 1.0 * max_bins__ / (int64_t(max) - int64_t(min))
-                 : 1.0 * max_bins__ / (max - min)),
-        range_(max - min),
-        min_(min) {
+        // Cast to double to avoid possible overflow when using integer
+        mul_(static_cast<double>(max_bins__) /
+             (static_cast<double>(max) - static_cast<double>(min))),
+        min_(static_cast<double>(min)) {
     // For integral types the number of bins may be larger than the range
     // in which case we can exactly have one unique value per bin
     // and then don't need to sort bins.
     if (std::is_integral<typename KeyViewType::const_value_type>::value &&
-        static_cast<uint64_t>(range_) <= static_cast<uint64_t>(max_bins__)) {
+        (static_cast<double>(max) - static_cast<double>(min)) <=
+            static_cast<double>(max_bins__)) {
       mul_ = 1.;
     }
   }
 
   // Determine bin index from key value
-  template <
-      class ViewType,
-      std::enable_if_t<!std::is_integral<typename ViewType::value_type>::value,
-                       bool> = true>
+  template <class ViewType>
   KOKKOS_INLINE_FUNCTION int bin(ViewType& keys, const int& i) const {
-    return int(mul_ * (keys(i) - min_));
-  }
-
-  // Determine bin index from key value
-  template <
-      class ViewType,
-      std::enable_if_t<std::is_integral<typename ViewType::value_type>::value,
-                       bool> = true>
-  KOKKOS_INLINE_FUNCTION int bin(ViewType& keys, const int& i) const {
-    // The cast to int64_t is necessary because otherwise HIP returns the wrong
-    // result.
-    return int(mul_ * (int64_t(keys(i)) - int64_t(min_)));
+    return static_cast<int>(mul_ * (static_cast<double>(keys(i)) - min_));
   }
 
   // Return maximum bin index + 1
@@ -486,10 +466,9 @@ struct BinOp1D {
 
 template <class KeyViewType>
 struct BinOp3D {
-  int max_bins_[3];
-  double mul_[3];
-  typename KeyViewType::non_const_value_type range_[3];
-  typename KeyViewType::non_const_value_type min_[3];
+  int max_bins_[3] = {};
+  double mul_[3]   = {};
+  double min_[3]   = {};
 
   BinOp3D() = default;
 
@@ -498,15 +477,15 @@ struct BinOp3D {
     max_bins_[0] = max_bins__[0];
     max_bins_[1] = max_bins__[1];
     max_bins_[2] = max_bins__[2];
-    mul_[0]      = 1.0 * max_bins__[0] / (max[0] - min[0]);
-    mul_[1]      = 1.0 * max_bins__[1] / (max[1] - min[1]);
-    mul_[2]      = 1.0 * max_bins__[2] / (max[2] - min[2]);
-    range_[0]    = max[0] - min[0];
-    range_[1]    = max[1] - min[1];
-    range_[2]    = max[2] - min[2];
-    min_[0]      = min[0];
-    min_[1]      = min[1];
-    min_[2]      = min[2];
+    mul_[0]      = static_cast<double>(max_bins__[0]) /
+              (static_cast<double>(max[0]) - static_cast<double>(min[0]));
+    mul_[1] = static_cast<double>(max_bins__[1]) /
+              (static_cast<double>(max[1]) - static_cast<double>(min[1]));
+    mul_[2] = static_cast<double>(max_bins__[2]) /
+              (static_cast<double>(max[2]) - static_cast<double>(min[2]));
+    min_[0] = static_cast<double>(min[0]);
+    min_[1] = static_cast<double>(min[1]);
+    min_[2] = static_cast<double>(min[2]);
   }
 
   template <class ViewType>
@@ -596,9 +575,9 @@ std::enable_if_t<Kokkos::is_execution_space<ExecutionSpace>::value> sort(
   // TODO: figure out better max_bins then this ...
   int64_t max_bins = view.extent(0) / 2;
   if (std::is_integral<typename ViewType::non_const_value_type>::value) {
-    // Cast to int64_t to avoid possible overflow when using integer
-    int64_t const max_val = result.max_val;
-    int64_t const min_val = result.min_val;
+    // Cast to double to avoid possible overflow when using integer
+    auto const max_val = static_cast<double>(result.max_val);
+    auto const min_val = static_cast<double>(result.min_val);
     // using 10M as the cutoff for special behavior (roughly 40MB for the count
     // array)
     if ((max_val - min_val) < 10000000) {
@@ -606,6 +585,10 @@ std::enable_if_t<Kokkos::is_execution_space<ExecutionSpace>::value> sort(
       sort_in_bins = false;
     }
   }
+  if (std::is_floating_point<typename ViewType::non_const_value_type>::value) {
+    KOKKOS_ASSERT(std::isfinite(static_cast<double>(result.max_val) -
+                                static_cast<double>(result.min_val)));
+  }
 
   BinSort<ViewType, CompType> bin_sort(
       view, CompType(max_bins, result.min_val, result.max_val), sort_in_bins);
diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp
index a03847f2b2..9108731c15 100644
--- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp
+++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp
@@ -353,6 +353,55 @@ void test_issue_1160_impl() {
   }
 }
 
+template <class ExecutionSpace>
+void test_issue_4978_impl() {
+  Kokkos::View<long long*, ExecutionSpace> element_("element", 9);
+
+  auto h_element = Kokkos::create_mirror_view(element_);
+
+  h_element(0) = LLONG_MIN;
+  h_element(1) = 0;
+  h_element(2) = 3;
+  h_element(3) = 2;
+  h_element(4) = 1;
+  h_element(5) = 3;
+  h_element(6) = 6;
+  h_element(7) = 4;
+  h_element(8) = 3;
+
+  ExecutionSpace exec;
+  Kokkos::deep_copy(exec, element_, h_element);
+
+  Kokkos::sort(exec, element_);
+
+  Kokkos::deep_copy(exec, h_element, element_);
+  exec.fence();
+
+  ASSERT_EQ(h_element(0), LLONG_MIN);
+  ASSERT_EQ(h_element(1), 0);
+  ASSERT_EQ(h_element(2), 1);
+  ASSERT_EQ(h_element(3), 2);
+  ASSERT_EQ(h_element(4), 3);
+  ASSERT_EQ(h_element(5), 3);
+  ASSERT_EQ(h_element(6), 3);
+  ASSERT_EQ(h_element(7), 4);
+  ASSERT_EQ(h_element(8), 6);
+}
+
+template <class ExecutionSpace, class T>
+void test_sort_integer_overflow() {
+  // array with two extrema in reverse order to expose integer overflow bug in
+  // bin calculation
+  T a[2]  = {Kokkos::Experimental::finite_max<T>::value,
+            Kokkos::Experimental::finite_min<T>::value};
+  auto vd = Kokkos::create_mirror_view_and_copy(
+      ExecutionSpace(), Kokkos::View<T[2], Kokkos::HostSpace>(a));
+  Kokkos::sort(vd, /*force using Kokkos bin sort*/ true);
+  auto vh = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), vd);
+  EXPECT_TRUE(std::is_sorted(vh.data(), vh.data() + 2))
+      << "view (" << vh[0] << ", " << vh[1] << ") is not sorted";
+}
+
 //----------------------------------------------------------------------------
 
 template <class ExecutionSpace, typename KeyType>
@@ -376,6 +425,11 @@ void test_issue_1160_sort() {
   test_issue_1160_impl<ExecutionSpace>();
 }
 
+template <class ExecutionSpace>
+void test_issue_4978_sort() {
+  test_issue_4978_impl<ExecutionSpace>();
+}
+
 template <class ExecutionSpace, typename KeyType>
 void test_sort(unsigned int N) {
   test_1D_sort<ExecutionSpace, KeyType>(N);
@@ -385,6 +439,10 @@ void test_sort(unsigned int N) {
   test_dynamic_view_sort<ExecutionSpace, KeyType>(N);
 #endif
   test_issue_1160_sort<ExecutionSpace>();
+  test_issue_4978_sort<ExecutionSpace>();
+  test_sort_integer_overflow<ExecutionSpace, long long>();
+  test_sort_integer_overflow<ExecutionSpace, unsigned long long>();
+  test_sort_integer_overflow<ExecutionSpace, int>();
 }
 }  // namespace Impl
 }  // namespace Test
diff --git a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
index 024b4618a4..e4dd9531fc 100644
--- a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
@@ -369,18 +369,6 @@ struct ScatterValue<ValueType, Kokkos::Experimental::ScatterProd, DeviceType,
     Kokkos::atomic_div(&value, rhs);
   }
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  void atomic_prod(ValueType& dest, const ValueType& src) const {
-    bool success = false;
-    while (!success) {
-      ValueType dest_old = dest;
-      ValueType dest_new = dest_old * src;
-      dest_new =
-          Kokkos::atomic_compare_exchange<ValueType>(&dest, dest_old, dest_new);
-      success = ((dest_new - dest_old) / dest_old <= 1e-15);
-    }
-  }
-
   KOKKOS_INLINE_FUNCTION
   void join(ValueType& dest, const ValueType& src) const {
     atomic_prod(&dest, src);
@@ -440,21 +428,9 @@ struct ScatterValue<ValueType, Kokkos::Experimental::ScatterMin, DeviceType,
   KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other)
       : value(other.value) {}
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  void atomic_min(ValueType& dest, const ValueType& src) const {
-    bool success = false;
-    while (!success) {
-      ValueType dest_old = dest;
-      ValueType dest_new = (dest_old > src) ? src : dest_old;
-      dest_new =
-          Kokkos::atomic_compare_exchange<ValueType>(&dest, dest_old, dest_new);
-      success = ((dest_new - dest_old) / dest_old <= 1e-15);
-    }
-  }
-
   KOKKOS_INLINE_FUNCTION
   void join(ValueType& dest, const ValueType& src) const {
-    atomic_min(dest, src);
+    atomic_min(&dest, src);
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -511,21 +487,9 @@ struct ScatterValue<ValueType, Kokkos::Experimental::ScatterMax, DeviceType,
   KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other)
       : value(other.value) {}
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  void atomic_max(ValueType& dest, const ValueType& src) const {
-    bool success = false;
-    while (!success) {
-      ValueType dest_old = dest;
-      ValueType dest_new = (dest_old < src) ? src : dest_old;
-      dest_new =
-          Kokkos::atomic_compare_exchange<ValueType>(&dest, dest_old, dest_new);
-      success = ((dest_new - dest_old) / dest_old <= 1e-15);
-    }
-  }
-
   KOKKOS_INLINE_FUNCTION
   void join(ValueType& dest, const ValueType& src) const {
-    atomic_max(dest, src);
+    atomic_max(&dest, src);
   }
 
   KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/containers/src/Kokkos_Vector.hpp b/lib/kokkos/containers/src/Kokkos_Vector.hpp
index 88721bd89e..eddb878003 100644
--- a/lib/kokkos/containers/src/Kokkos_Vector.hpp
+++ b/lib/kokkos/containers/src/Kokkos_Vector.hpp
@@ -162,7 +162,7 @@ class vector : public DualView<Scalar*, LayoutLeft, Arg1Type> {
     }
     DV::sync_host();
     DV::modify_host();
-    if (it < begin() || it > end())
+    if (std::less<>()(it, begin()) || std::less<>()(end(), it))
       Kokkos::abort("Kokkos::vector::insert : invalid insert iterator");
     if (count == 0) return it;
     ptrdiff_t start = std::distance(begin(), it);
@@ -189,27 +189,21 @@ class vector : public DualView<Scalar*, LayoutLeft, Arg1Type> {
                           iterator>::type
   insert(iterator it, InputIterator b, InputIterator e) {
     ptrdiff_t count = std::distance(b, e);
-    if (count == 0) return it;
 
     DV::sync_host();
     DV::modify_host();
-    if (it < begin() || it > end())
+    if (std::less<>()(it, begin()) || std::less<>()(end(), it))
       Kokkos::abort("Kokkos::vector::insert : invalid insert iterator");
 
-    bool resized = false;
-    if ((size() == 0) && (it == begin())) {
-      resize(count);
-      it      = begin();
-      resized = true;
-    }
     ptrdiff_t start = std::distance(begin(), it);
     auto org_size   = size();
-    if (!resized) resize(size() + count);
-    it = begin() + start;
+
+    // Note: resize(...) invalidates it; use begin() + start instead
+    resize(size() + count);
 
     std::copy_backward(begin() + start, begin() + org_size,
                        begin() + org_size + count);
-    std::copy(b, e, it);
+    std::copy(b, e, begin() + start);
 
     return begin() + start;
   }
diff --git a/lib/kokkos/containers/unit_tests/TestVector.hpp b/lib/kokkos/containers/unit_tests/TestVector.hpp
index 57b92c38f8..c093c7b0c9 100644
--- a/lib/kokkos/containers/unit_tests/TestVector.hpp
+++ b/lib/kokkos/containers/unit_tests/TestVector.hpp
@@ -172,6 +172,23 @@ struct test_vector_insert {
       run_test(a);
       check_test(a, size);
     }
+    { test_vector_insert_into_empty(size); }
+  }
+
+  void test_vector_insert_into_empty(const size_t size) {
+    using Vector = Kokkos::vector<Scalar, Device>;
+    {
+      Vector a;
+      Vector b(size);
+      a.insert(a.begin(), b.begin(), b.end());
+      ASSERT_EQ(a.size(), size);
+    }
+
+    {
+      Vector c;
+      c.insert(c.begin(), size, Scalar{});
+      ASSERT_EQ(c.size(), size);
+    }
   }
 };
 
diff --git a/lib/kokkos/core/src/CMakeLists.txt b/lib/kokkos/core/src/CMakeLists.txt
index 88cca93f3c..793e07a841 100644
--- a/lib/kokkos/core/src/CMakeLists.txt
+++ b/lib/kokkos/core/src/CMakeLists.txt
@@ -8,6 +8,7 @@ KOKKOS_INCLUDE_DIRECTORIES(
 INSTALL (DIRECTORY
   "${CMAKE_CURRENT_SOURCE_DIR}/"
   DESTINATION ${KOKKOS_HEADER_DIR}
+  FILES_MATCHING
   PATTERN desul/src EXCLUDE
   PATTERN "*.inc"
   PATTERN "*.inc_*"
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
index 294be2774b..aaa9ea8ad4 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
@@ -1007,6 +1007,15 @@ void CudaSpaceInitializer::print_configuration(std::ostream &msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<Cuda>::id;
+}
+}  // namespace Tools
+#endif
+
 }  // namespace Kokkos
 
 #else
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
index 61563a0100..dec6ef15e1 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
@@ -139,7 +139,7 @@ struct CudaLDGFetch {
 
   template <typename iType>
   KOKKOS_INLINE_FUNCTION ValueType operator[](const iType& i) const {
-#if defined(__CUDA_ARCH__) && (350 <= _CUDA_ARCH__)
+#if defined(__CUDA_ARCH__) && (350 <= __CUDA_ARCH__)
     AliasType v = __ldg(reinterpret_cast<const AliasType*>(&m_ptr[i]));
     return *(reinterpret_cast<ValueType*>(&v));
 #else
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp
index 4a6a3ba99e..a8a0496afe 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp
@@ -132,7 +132,8 @@ void HIPInternal::print_configuration(std::ostream &s) const {
   s << "macro  KOKKOS_ENABLE_HIP : defined" << '\n';
 #if defined(HIP_VERSION)
   s << "macro  HIP_VERSION = " << HIP_VERSION << " = version "
-    << HIP_VERSION / 100 << "." << HIP_VERSION % 100 << '\n';
+    << HIP_VERSION_MAJOR << '.' << HIP_VERSION_MINOR << '.' << HIP_VERSION_PATCH
+    << '\n';
 #endif
 
   for (int i = 0; i < dev_info.m_hipDevCount; ++i) {
@@ -467,7 +468,6 @@ void HIPInternal::finalize() {
 }
 
 char *HIPInternal::get_next_driver(size_t driverTypeSize) const {
-  std::lock_guard<std::mutex> const lock(m_mutexWorkArray);
   if (d_driverWorkArray == nullptr) {
     KOKKOS_IMPL_HIP_SAFE_CALL(
         hipHostMalloc(&d_driverWorkArray,
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp
index 384b7ffd67..70b979e00a 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp
@@ -490,6 +490,8 @@ struct HIPParallelLaunch<
 
       KOKKOS_ENSURE_HIP_LOCK_ARRAYS_ON_DEVICE();
 
+      std::lock_guard<std::mutex> const lock(hip_instance->m_mutexWorkArray);
+
       // Invoke the driver function on the device
       DriverType *d_driver = reinterpret_cast<DriverType *>(
           hip_instance->get_next_driver(sizeof(DriverType)));
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp
index f334d93412..e9cfbf99f7 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp
@@ -56,8 +56,7 @@ namespace Kokkos {
 
 #ifdef KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE
 namespace Impl {
-__device__ __constant__ HIPLockArrays g_device_hip_lock_arrays = {nullptr,
-                                                                  nullptr, 0};
+__device__ __constant__ HIPLockArrays g_device_hip_lock_arrays = {nullptr, 0};
 }
 #endif
 
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp
index 6ade677fa8..776b7c6abe 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp
@@ -464,6 +464,15 @@ void HIPSpaceInitializer::print_configuration(std::ostream& msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<Kokkos::Experimental::HIP>::id;
+}
+}  // namespace Tools
+#endif
+
 }  // namespace Kokkos
 
 //==============================================================================
diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
index acf2224f02..623c7da025 100644
--- a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
+++ b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
@@ -199,6 +199,15 @@ void HPXSpaceInitializer::print_configuration(std::ostream &msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<Kokkos::Experimental::HPX>::id;
+}
+}  // namespace Tools
+#endif
+
 }  // namespace Kokkos
 
 #else
diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp
index 6305a1fa5d..0063b1cd1e 100644
--- a/lib/kokkos/core/src/Kokkos_Cuda.hpp
+++ b/lib/kokkos/core/src/Kokkos_Cuda.hpp
@@ -260,6 +260,7 @@ template <>
 struct DeviceTypeTraits<Cuda> {
   /// \brief An ID to differentiate (for example) Serial from OpenMP in Tooling
   static constexpr DeviceType id = DeviceType::Cuda;
+  static int device_id(const Cuda& exec) { return exec.cuda_device(); }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_HIP_Space.hpp b/lib/kokkos/core/src/Kokkos_HIP_Space.hpp
index 1371d21d38..68869a6074 100644
--- a/lib/kokkos/core/src/Kokkos_HIP_Space.hpp
+++ b/lib/kokkos/core/src/Kokkos_HIP_Space.hpp
@@ -571,6 +571,9 @@ namespace Experimental {
 template <>
 struct DeviceTypeTraits<Kokkos::Experimental::HIP> {
   static constexpr DeviceType id = DeviceType::HIP;
+  static int device_id(const Kokkos::Experimental::HIP& exec) {
+    return exec.hip_device();
+  }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_HPX.hpp b/lib/kokkos/core/src/Kokkos_HPX.hpp
index d2ae9c0ec2..9238ca30a7 100644
--- a/lib/kokkos/core/src/Kokkos_HPX.hpp
+++ b/lib/kokkos/core/src/Kokkos_HPX.hpp
@@ -500,6 +500,7 @@ namespace Experimental {
 template <>
 struct DeviceTypeTraits<Kokkos::Experimental::HPX> {
   static constexpr DeviceType id = DeviceType::HPX;
+  static int device_id(const Kokkos::Experimental::HPX &) { return 0; }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
index 5d76e689f2..767e5b9324 100644
--- a/lib/kokkos/core/src/Kokkos_OpenMP.hpp
+++ b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
@@ -179,6 +179,7 @@ namespace Experimental {
 template <>
 struct DeviceTypeTraits<OpenMP> {
   static constexpr DeviceType id = DeviceType::OpenMP;
+  static int device_id(const OpenMP&) { return 0; }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp b/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp
index f394f32408..373dc3d9c7 100644
--- a/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp
+++ b/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp
@@ -130,6 +130,9 @@ template <>
 struct DeviceTypeTraits<::Kokkos::Experimental::OpenMPTarget> {
   static constexpr DeviceType id =
       ::Kokkos::Profiling::Experimental::DeviceType::OpenMPTarget;
+  static int device_id(const Kokkos::Experimental::OpenMPTarget&) {
+    return omp_get_default_device();
+  }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_SYCL.hpp b/lib/kokkos/core/src/Kokkos_SYCL.hpp
index 02095ff7b3..e29093db32 100644
--- a/lib/kokkos/core/src/Kokkos_SYCL.hpp
+++ b/lib/kokkos/core/src/Kokkos_SYCL.hpp
@@ -182,6 +182,9 @@ template <>
 struct DeviceTypeTraits<Kokkos::Experimental::SYCL> {
   /// \brief An ID to differentiate (for example) Serial from OpenMP in Tooling
   static constexpr DeviceType id = DeviceType::SYCL;
+  static int device_id(const Kokkos::Experimental::SYCL& exec) {
+    return exec.sycl_device();
+  }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp
index 9aada48bf6..b2e524c374 100644
--- a/lib/kokkos/core/src/Kokkos_Serial.hpp
+++ b/lib/kokkos/core/src/Kokkos_Serial.hpp
@@ -226,6 +226,7 @@ namespace Experimental {
 template <>
 struct DeviceTypeTraits<Serial> {
   static constexpr DeviceType id = DeviceType::Serial;
+  static int device_id(const Serial&) { return 0; }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_Threads.hpp b/lib/kokkos/core/src/Kokkos_Threads.hpp
index 45a2d0e326..5879209f12 100644
--- a/lib/kokkos/core/src/Kokkos_Threads.hpp
+++ b/lib/kokkos/core/src/Kokkos_Threads.hpp
@@ -175,6 +175,7 @@ namespace Experimental {
 template <>
 struct DeviceTypeTraits<Threads> {
   static constexpr DeviceType id = DeviceType::Threads;
+  static int device_id(const Threads&) { return 0; }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
index d2283d456f..66dbbacce9 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
@@ -67,8 +67,9 @@ __thread int t_openmp_hardware_id            = 0;
 __thread Impl::OpenMPExec *t_openmp_instance = nullptr;
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_3
-void OpenMPExec::validate_partition(const int nthreads, int &num_partitions,
-                                    int &partition_size) {
+void OpenMPExec::validate_partition_impl(const int nthreads,
+                                         int &num_partitions,
+                                         int &partition_size) {
   if (nthreads == 1) {
     num_partitions = 1;
     partition_size = 1;
@@ -506,6 +507,15 @@ void OpenMPSpaceInitializer::print_configuration(std::ostream &msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<OpenMP>::id;
+}
+}  // namespace Tools
+#endif
+
 }  // namespace Kokkos
 
 #else
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
index 2f647af77e..ede24d1094 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
@@ -93,7 +93,11 @@ class OpenMPExec {
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_3
   KOKKOS_DEPRECATED static void validate_partition(const int nthreads,
                                                    int& num_partitions,
-                                                   int& partition_size);
+                                                   int& partition_size) {
+    validate_partition_impl(nthreads, num_partitions, partition_size);
+  }
+  static void validate_partition_impl(const int nthreads, int& num_partitions,
+                                      int& partition_size);
 #endif
 
  private:
@@ -179,8 +183,8 @@ KOKKOS_DEPRECATED void OpenMP::partition_master(F const& f, int num_partitions,
 
     Exec* prev_instance = Impl::t_openmp_instance;
 
-    Exec::validate_partition(prev_instance->m_pool_size, num_partitions,
-                             partition_size);
+    Exec::validate_partition_impl(prev_instance->m_pool_size, num_partitions,
+                                  partition_size);
 
     OpenMP::memory_space space;
 
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp
index 907e4e9efe..45aacd7258 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp
@@ -72,7 +72,7 @@ class SYCLInternal {
                                   bool force_shrink = false);
 
   uint32_t impl_get_instance_id() const;
-  int m_syclDev = -1;
+  int m_syclDev = 0;
 
   size_t m_maxWorkgroupSize   = 0;
   uint32_t m_maxConcurrency   = 0;
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
index 8a7c49871b..9682564ee0 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
@@ -399,27 +399,68 @@ bool ThreadsExec::wake() {
 
 //----------------------------------------------------------------------------
 
+void ThreadsExec::execute_resize_scratch_in_serial() {
+  const unsigned begin = s_threads_process.m_pool_base ? 1 : 0;
+
+  auto deallocate_scratch_memory = [](ThreadsExec &exec) {
+    if (exec.m_scratch) {
+      using Record =
+          Kokkos::Impl::SharedAllocationRecord<Kokkos::HostSpace, void>;
+      Record *const r = Record::get_record(exec.m_scratch);
+      exec.m_scratch  = nullptr;
+      Record::decrement(r);
+    }
+  };
+  if (s_threads_process.m_pool_base) {
+    for (unsigned i = s_thread_pool_size[0]; begin < i;) {
+      deallocate_scratch_memory(*s_threads_exec[--i]);
+    }
+  }
+
+  s_current_function     = &first_touch_allocate_thread_private_scratch;
+  s_current_function_arg = &s_threads_process;
+
+  // Make sure function and arguments are written before activating threads.
+  memory_fence();
+
+  for (unsigned i = s_thread_pool_size[0]; begin < i;) {
+    ThreadsExec &th = *s_threads_exec[--i];
+
+    th.m_pool_state = ThreadsExec::Active;
+
+    wait_yield(th.m_pool_state, ThreadsExec::Active);
+  }
+
+  if (s_threads_process.m_pool_base) {
+    deallocate_scratch_memory(s_threads_process);
+    s_threads_process.m_pool_state = ThreadsExec::Active;
+    first_touch_allocate_thread_private_scratch(s_threads_process, nullptr);
+    s_threads_process.m_pool_state = ThreadsExec::Inactive;
+  }
+
+  s_current_function_arg = nullptr;
+  s_current_function     = nullptr;
+
+  // Make sure function and arguments are cleared before proceeding.
+  memory_fence();
+}
+
+//----------------------------------------------------------------------------
+
 void *ThreadsExec::root_reduce_scratch() {
   return s_threads_process.reduce_memory();
 }
 
-void ThreadsExec::execute_resize_scratch(ThreadsExec &exec, const void *) {
-  using Record = Kokkos::Impl::SharedAllocationRecord<Kokkos::HostSpace, void>;
-
-  if (exec.m_scratch) {
-    Record *const r = Record::get_record(exec.m_scratch);
-
-    exec.m_scratch = nullptr;
-
-    Record::decrement(r);
-  }
-
+void ThreadsExec::first_touch_allocate_thread_private_scratch(ThreadsExec &exec,
+                                                              const void *) {
   exec.m_scratch_reduce_end = s_threads_process.m_scratch_reduce_end;
   exec.m_scratch_thread_end = s_threads_process.m_scratch_thread_end;
 
   if (s_threads_process.m_scratch_thread_end) {
     // Allocate tracked memory:
     {
+      using Record =
+          Kokkos::Impl::SharedAllocationRecord<Kokkos::HostSpace, void>;
       Record *const r =
           Record::allocate(Kokkos::HostSpace(), "Kokkos::thread_scratch",
                            s_threads_process.m_scratch_thread_end);
@@ -461,7 +502,7 @@ void *ThreadsExec::resize_scratch(size_t reduce_size, size_t thread_size) {
     s_threads_process.m_scratch_reduce_end = reduce_size;
     s_threads_process.m_scratch_thread_end = reduce_size + thread_size;
 
-    execute_resize_scratch(s_threads_process, nullptr);
+    execute_resize_scratch_in_serial();
 
     s_threads_process.m_scratch = s_threads_exec[0]->m_scratch;
   }
@@ -845,6 +886,15 @@ void ThreadsSpaceInitializer::print_configuration(std::ostream &msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<Threads>::id;
+}
+}  // namespace Tools
+#endif
+
 } /* namespace Kokkos */
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
index 561b1ce292..d17f417bbc 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
@@ -123,12 +123,15 @@ class ThreadsExec {
   static void global_unlock();
   static void spawn();
 
-  static void execute_resize_scratch(ThreadsExec &, const void *);
+  static void first_touch_allocate_thread_private_scratch(ThreadsExec &,
+                                                          const void *);
   static void execute_sleep(ThreadsExec &, const void *);
 
   ThreadsExec(const ThreadsExec &);
   ThreadsExec &operator=(const ThreadsExec &);
 
+  static void execute_resize_scratch_in_serial();
+
  public:
   KOKKOS_INLINE_FUNCTION int pool_size() const { return m_pool_size; }
   KOKKOS_INLINE_FUNCTION int pool_rank() const { return m_pool_rank; }
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
index 4e0e81405f..d526682056 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
@@ -118,11 +118,14 @@ template <typename ExecutionSpace>
 constexpr uint32_t device_id_root() {
   constexpr auto device_id =
       static_cast<uint32_t>(DeviceTypeTraits<ExecutionSpace>::id);
-  return (device_id << num_instance_bits);
+  return (device_id << (num_instance_bits + num_device_bits));
 }
 template <typename ExecutionSpace>
 inline uint32_t device_id(ExecutionSpace const& space) noexcept {
-  return device_id_root<ExecutionSpace>() + space.impl_instance_id();
+  return device_id_root<ExecutionSpace>() +
+         (DeviceTypeTraits<ExecutionSpace>::device_id(space)
+          << num_instance_bits) +
+         space.impl_instance_id();
 }
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
index c49e838d8f..e5917eb59d 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
@@ -233,6 +233,15 @@ void SerialSpaceInitializer::print_configuration(std::ostream& msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<Serial>::id;
+}
+}  // namespace Tools
+#endif
+
 }  // namespace Kokkos
 
 #else
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
index 09f7af0918..f606a39839 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
@@ -1005,15 +1005,15 @@ struct ViewOffset<
   /* Cardinality of the domain index space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type size() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   /* Span of the range space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type span() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   KOKKOS_INLINE_FUNCTION constexpr bool span_is_contiguous() const {
@@ -1026,23 +1026,24 @@ struct ViewOffset<
     return m_dim.N0;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_2() const {
-    return m_dim.N0 * m_dim.N1;
+    return size_type(m_dim.N0) * m_dim.N1;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_3() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_4() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_5() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_6() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_7() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6;
   }
 
   // Stride with [ rank ] value is the total length
@@ -1288,8 +1289,8 @@ struct ViewOffset<
   /* Cardinality of the domain index space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type size() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   /* Span of the range space */
@@ -1633,15 +1634,15 @@ struct ViewOffset<
   /* Cardinality of the domain index space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type size() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   /* Span of the range space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type span() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   KOKKOS_INLINE_FUNCTION constexpr bool span_is_contiguous() const {
@@ -1916,14 +1917,14 @@ struct ViewOffset<
   /* Cardinality of the domain index space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type size() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   /* Span of the range space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type span() const {
-    return size() > 0 ? m_dim.N0 * m_stride : 0;
+    return size() > 0 ? size_type(m_dim.N0) * m_stride : 0;
   }
 
   KOKKOS_INLINE_FUNCTION constexpr bool span_is_contiguous() const {
@@ -2066,27 +2067,29 @@ struct ViewOffset<
                 stride(/* 2 <= rank */
                        m_dim.N1 *
                        (dimension_type::rank == 2
-                            ? 1
+                            ? size_t(1)
                             : m_dim.N2 *
                                   (dimension_type::rank == 3
-                                       ? 1
+                                       ? size_t(1)
                                        : m_dim.N3 *
                                              (dimension_type::rank == 4
-                                                  ? 1
+                                                  ? size_t(1)
                                                   : m_dim.N4 *
                                                         (dimension_type::rank ==
                                                                  5
-                                                             ? 1
+                                                             ? size_t(1)
                                                              : m_dim.N5 *
                                                                    (dimension_type::
                                                                                 rank ==
                                                                             6
-                                                                        ? 1
+                                                                        ? size_t(
+                                                                              1)
                                                                         : m_dim.N6 *
                                                                               (dimension_type::
                                                                                            rank ==
                                                                                        7
-                                                                                   ? 1
+                                                                                   ? size_t(
+                                                                                         1)
                                                                                    : m_dim
                                                                                          .N7)))))))) {
   }
@@ -2447,8 +2450,8 @@ struct ViewOffset<Dimension, Kokkos::LayoutStride, void> {
   constexpr size_type size() const {
     return dimension_type::rank == 0
                ? 1
-               : m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
-                     m_dim.N5 * m_dim.N6 * m_dim.N7;
+               : size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 *
+                     m_dim.N4 * m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
  private:
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTracker.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTracker.hpp
index fe3651886b..972b1b6d9a 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewTracker.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewTracker.hpp
@@ -91,6 +91,7 @@ struct ViewTracker {
 
   template <class RT, class... RP>
   KOKKOS_INLINE_FUNCTION void assign(const View<RT, RP...>& vt) noexcept {
+    if (this == reinterpret_cast<const ViewTracker*>(&vt.m_track)) return;
     KOKKOS_IF_ON_HOST((
         if (view_traits::is_managed && Kokkos::Impl::SharedAllocationRecord<
                                            void, void>::tracking_enabled()) {
@@ -102,6 +103,7 @@ struct ViewTracker {
 
   KOKKOS_INLINE_FUNCTION ViewTracker& operator=(
       const ViewTracker& rhs) noexcept {
+    if (this == &rhs) return *this;
     KOKKOS_IF_ON_HOST((
         if (view_traits::is_managed && Kokkos::Impl::SharedAllocationRecord<
                                            void, void>::tracking_enabled()) {
diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp
index 21602be086..83efae6170 100644
--- a/lib/kokkos/core/unit_test/TestViewAPI.hpp
+++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp
@@ -1087,6 +1087,20 @@ class TestViewAPI {
     dView4_unmanaged unmanaged_dx = dx;
     ASSERT_EQ(dx.use_count(), 1);
 
+    // Test self assignment
+#if defined(__clang__)
+#pragma GCC diagnostic push
+#pragma GCC diagnostic ignored "-Wself-assign-overloaded"
+#endif
+    dx = dx;  // copy-assignment operator
+#if defined(__clang__)
+#pragma GCC diagnostic pop
+#endif
+    ASSERT_EQ(dx.use_count(), 1);
+    dx = reinterpret_cast<typename dView4::uniform_type &>(
+        dx);  // conversion assignment operator
+    ASSERT_EQ(dx.use_count(), 1);
+
     dView4_unmanaged unmanaged_from_ptr_dx = dView4_unmanaged(
         dx.data(), dx.extent(0), dx.extent(1), dx.extent(2), dx.extent(3));
 
diff --git a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
index d4f484a530..d1d38022a7 100644
--- a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
+++ b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
@@ -240,6 +240,35 @@ struct TestViewOverloadResolution {
 TEST(TEST_CATEGORY, view_overload_resolution) {
   TestViewOverloadResolution<TEST_EXECSPACE>::test_function_overload();
 }
+
+template <typename MemorySpace>
+struct TestViewAllocationLargeRank {
+  using ViewType = Kokkos::View<char********, MemorySpace>;
+
+  KOKKOS_FUNCTION void operator()(int) const {
+    size_t idx = v.extent(0) - 1;
+    auto& lhs  = v(idx, idx, idx, idx, idx, idx, idx, idx);
+    lhs        = 42;  // This is where it segfaulted
+  }
+
+  ViewType v;
+};
+
+TEST(TEST_CATEGORY, view_allocation_large_rank) {
+  using ExecutionSpace = typename TEST_EXECSPACE::execution_space;
+  using MemorySpace    = typename TEST_EXECSPACE::memory_space;
+  constexpr int dim    = 16;
+  using FunctorType    = TestViewAllocationLargeRank<MemorySpace>;
+  typename FunctorType::ViewType v("v", dim, dim, dim, dim, dim, dim, dim, dim);
+
+  Kokkos::parallel_for(Kokkos::RangePolicy<ExecutionSpace>(0, 1),
+                       FunctorType{v});
+  typename FunctorType::ViewType v_single(v.data() + v.size() - 1, 1, 1, 1, 1,
+                                          1, 1, 1, 1);
+  auto result =
+      Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, v_single);
+  ASSERT_EQ(result(0, 0, 0, 0, 0, 0, 0, 0), 42);
+}
 }  // namespace Test
 
 #include <TestViewIsAssignable.hpp>
diff --git a/lib/kokkos/core/unit_test/tools/TestEventCorrectness.hpp b/lib/kokkos/core/unit_test/tools/TestEventCorrectness.hpp
index 08863232ed..bb1d3156f5 100644
--- a/lib/kokkos/core/unit_test/tools/TestEventCorrectness.hpp
+++ b/lib/kokkos/core/unit_test/tools/TestEventCorrectness.hpp
@@ -238,13 +238,10 @@ TEST(kokkosp, test_id_gen) {
   using Kokkos::Tools::Experimental::DeviceTypeTraits;
   test_wrapper([&]() {
     Kokkos::DefaultExecutionSpace ex;
-    auto id      = device_id(ex);
-    auto id_ref  = identifier_from_devid(id);
-    auto success = (id_ref.instance_id == ex.impl_instance_id()) &&
-                   (id_ref.device_id ==
-                    static_cast<uint32_t>(
-                        DeviceTypeTraits<Kokkos::DefaultExecutionSpace>::id));
-    ASSERT_TRUE(success);
+    auto id     = device_id(ex);
+    auto id_ref = identifier_from_devid(id);
+    ASSERT_EQ(DeviceTypeTraits<decltype(ex)>::id, id_ref.type);
+    ASSERT_EQ(id_ref.instance_id, ex.impl_instance_id());
   });
 }
 
@@ -253,6 +250,7 @@ TEST(kokkosp, test_id_gen) {
  */
 TEST(kokkosp, test_kernel_sequence) {
   test_wrapper([&]() {
+    Kokkos::DefaultExecutionSpace ex;
     auto root = Kokkos::Tools::Experimental::device_id_root<
         Kokkos::DefaultExecutionSpace>();
     std::vector<FencePayload> expected{
@@ -260,11 +258,10 @@ TEST(kokkosp, test_kernel_sequence) {
         {"named_instance", FencePayload::distinguishable_devices::no,
          root + num_instances},
         {"test_kernel", FencePayload::distinguishable_devices::no,
-         root + num_instances}
+         Kokkos::Tools::Experimental::device_id(ex)}
 
     };
     expect_fence_events(expected, [=]() {
-      Kokkos::DefaultExecutionSpace ex;
       TestFunctor tf;
       ex.fence("named_instance");
       Kokkos::parallel_for(
diff --git a/lib/kokkos/master_history.txt b/lib/kokkos/master_history.txt
index e174b47f67..41c755a8a8 100644
--- a/lib/kokkos/master_history.txt
+++ b/lib/kokkos/master_history.txt
@@ -27,3 +27,4 @@ tag:  3.4.00     date: 04:26:2021    master: 1fb0c284    release: 5d7738d6
 tag:  3.4.01     date: 05:20:2021    master: 4b97a22f    release: 410b15c8
 tag:  3.5.00     date: 11:19:2021    master: c28a8b03    release: 21b879e4
 tag:  3.6.00     date: 04:14:2022    master: 2834f94a    release: 6ea708ff
+tag:  3.6.01     date: 06:16:2022    master: b52f8c83    release: afe9b404

From 2d366ce2204c9b37ae69eb487085a3e7f695ee15 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 1 Jul 2022 14:08:46 -0600
Subject: [PATCH 504/585] add per-atom sp to extract()

---
 src/atom.cpp | 9 +++++++++
 1 file changed, 9 insertions(+)

diff --git a/src/atom.cpp b/src/atom.cpp
index 8b3ab8c75d..9aa9e00bce 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -2659,10 +2659,18 @@ void *Atom::extract(const char *name)
   if (strcmp(name,"body") == 0) return (void *) body;
   if (strcmp(name,"quat") == 0) return (void *) quat;
 
+  // PERI PACKAGE
+
   if (strcmp(name,"vfrac") == 0) return (void *) vfrac;
   if (strcmp(name,"s0") == 0) return (void *) s0;
   if (strcmp(name,"x0") == 0) return (void *) x0;
 
+  // SPIN PACKAGE
+
+  if (strcmp(name,"sp") == 0) return (void *) sp;
+
+  // EFF and AWPMD packages
+
   if (strcmp(name,"spin") == 0) return (void *) spin;
   if (strcmp(name,"eradius") == 0) return (void *) eradius;
   if (strcmp(name,"ervel") == 0) return (void *) ervel;
@@ -2673,6 +2681,7 @@ void *Atom::extract(const char *name)
   if (strcmp(name,"vforce") == 0) return (void *) vforce;
   if (strcmp(name,"etag") == 0) return (void *) etag;
 
+  // SPH package
   if (strcmp(name,"rho") == 0) return (void *) rho;
   if (strcmp(name,"drho") == 0) return (void *) drho;
   if (strcmp(name,"esph") == 0) return (void *) esph;

From cf49042fe6ce0d6a6dd3fac65c89c50be4c87e34 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 1 Jul 2022 14:13:08 -0600
Subject: [PATCH 505/585] Update Kokkos version in CMake

---
 cmake/Modules/Packages/KOKKOS.cmake | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index cf3d19c720..7f23a6f777 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -47,8 +47,8 @@ if(DOWNLOAD_KOKKOS)
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}")
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}")
   include(ExternalProject)
-  set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/3.6.00.tar.gz" CACHE STRING "URL for KOKKOS tarball")
-  set(KOKKOS_MD5 "b5c44ea961031795f434002cd7b31c20" CACHE STRING "MD5 checksum of KOKKOS tarball")
+  set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/3.6.01.tar.gz" CACHE STRING "URL for KOKKOS tarball")
+  set(KOKKOS_MD5 "0ec97fc0c356dd65bd2487defe81a7bf" CACHE STRING "MD5 checksum of KOKKOS tarball")
   mark_as_advanced(KOKKOS_URL)
   mark_as_advanced(KOKKOS_MD5)
   ExternalProject_Add(kokkos_build
@@ -72,7 +72,7 @@ if(DOWNLOAD_KOKKOS)
   add_dependencies(LAMMPS::KOKKOSCORE kokkos_build)
   add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build)
 elseif(EXTERNAL_KOKKOS)
-  find_package(Kokkos 3.6.00 REQUIRED CONFIG)
+  find_package(Kokkos 3.6.01 REQUIRED CONFIG)
   target_link_libraries(lammps PRIVATE Kokkos::kokkos)
   target_link_libraries(lmp PRIVATE Kokkos::kokkos)
 else()

From dc1b7ba0a4195082f1540249679778346d9da644 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 1 Jul 2022 15:37:00 -0600
Subject: [PATCH 506/585] Parallelization and ij pair collapse.

---
 examples/snap/compute_snap_dgrad.py |  21 ++-
 src/ML-SNAP/compute_snap.cpp        | 198 ++++++++++++++--------------
 src/ML-SNAP/compute_snap.h          |   1 +
 3 files changed, 118 insertions(+), 102 deletions(-)

diff --git a/examples/snap/compute_snap_dgrad.py b/examples/snap/compute_snap_dgrad.py
index 180734cb0c..95f2e1fa55 100644
--- a/examples/snap/compute_snap_dgrad.py
+++ b/examples/snap/compute_snap_dgrad.py
@@ -27,7 +27,7 @@ lmp = lammps(cmdargs = cmds)
 def run_lammps(dgradflag):
 
     # simulation settings
-    
+
     lmp.command("clear")
     lmp.command("units metal")
     lmp.command("boundary	p p p")
@@ -40,7 +40,7 @@ def run_lammps(dgradflag):
     lmp.command("displace_atoms 	all random 0.01 0.01 0.01 123456")
 
     # potential settings
-    
+
     snap_options = f'{rcutfac} {rfac0} {twojmax} {radelem1} {radelem2} {wj1} {wj2} rmin0 {rmin0} quadraticflag {quadratic} bzeroflag {bzero} switchflag {switch} bikflag {bikflag} dgradflag {dgradflag}'
     lmp.command(f"pair_style 	zero {rcutfac}")
     lmp.command(f"pair_coeff 	* *")
@@ -111,6 +111,12 @@ run_lammps(dgradflag)
 
 lmp_snap = lmp.numpy.extract_compute("snap", LMP_STYLE_GLOBAL, LMP_TYPE_ARRAY)
 
+# print snap array to observe
+#if (me==0):
+#    np.savetxt("test_snap.dat", lmp_snap, fmt="%d %d %d %f %f %f %f %f")
+
+# take out rows with zero column
+
 # extract dBj/dRi (includes dBi/dRi)
 
 natoms = lmp.get_natoms()
@@ -120,6 +126,14 @@ dbdr_length = np.shape(lmp_snap)[0]-(natoms) - 1
 dBdR = lmp_snap[natoms:(natoms+dbdr_length),3:(nd+3)]
 force_indices = lmp_snap[natoms:(natoms+dbdr_length),0:3].astype(np.int32)
 
+# strip rows with all zero descriptor gradients to demonstrate how to save memory
+
+nonzero_rows = lmp_snap[natoms:(natoms+dbdr_length),3:(nd+3)] != 0.0
+nonzero_rows = np.any(nonzero_rows, axis=1)
+dBdR = dBdR[nonzero_rows, :]
+force_indices = force_indices[nonzero_rows,:]
+dbdr_length = np.shape(dBdR)[0]
+
 # sum over atoms i that j is a neighbor of, like dgradflag = 0 does.
 
 array1 = np.zeros((3*natoms,nd))
@@ -128,6 +142,7 @@ for k in range(0,nd):
         i = force_indices[l,0]
         j = force_indices[l,1]
         a = force_indices[l,2]
+        #print(f"{i} {j} {a}")
         array1[3 * j + a, k] += dBdR[l,k]
 
 # run lammps with dgradflag off
@@ -135,7 +150,7 @@ for k in range(0,nd):
 if me == 0:
     print("Running with dgradflag off")
 
-dgradflag = 0    
+dgradflag = 0
 run_lammps(dgradflag)
 
 # get global snap array
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index eb404d70a4..52c1b32fbc 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -190,7 +190,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
 
   if (dgradflag && quadraticflag)
     error->all(FLERR,"Illegal compute snap command: dgradflag=1 not implemented for quadratic SNAP");
-  
+
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag,
@@ -372,6 +372,31 @@ void ComputeSnap::compute_array()
       const int typeoffset_local = ndims_peratom*nperdim*(itype-1);
       const int typeoffset_global = nperdim*(itype-1);
 
+      if (dgradflag){
+        // dBi/dRi tags
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
+        // dBi/dRj tags
+        for (int j=0; j<natoms; j++){
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = j;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = j;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = j;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
+        }
+      }
+
       // insure rij, inside, and typej  are of size jnum
 
       snaptr->grow_rij(jnum);
@@ -459,13 +484,13 @@ void ComputeSnap::compute_array()
 	      double bix = snaptr->dblist[icoeff][0];
 	      double biy = snaptr->dblist[icoeff][1];
 	      double biz = snaptr->dblist[icoeff][2];
-	      
+
 	      // diagonal elements of quadratic matrix
-	      
+
 	      double dbxtmp = bi*bix;
 	      double dbytmp = bi*biy;
 	      double dbztmp = bi*biz;
-	      
+
 	      snadi[ncount] +=         dbxtmp;
 	      snadi[ncount+yoffset] += dbytmp;
 	      snadi[ncount+zoffset] += dbztmp;
@@ -476,7 +501,7 @@ void ComputeSnap::compute_array()
 	      ncount++;
 
 	      // upper-triangular elements of quadratic matrix
-	      
+
 	      for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
 		double dbxtmp = bi*snaptr->dblist[jcoeff][0]
 		  + bix*snaptr->blist[jcoeff];
@@ -484,27 +509,27 @@ void ComputeSnap::compute_array()
 		  + biy*snaptr->blist[jcoeff];
 		double dbztmp = bi*snaptr->dblist[jcoeff][2]
 		  + biz*snaptr->blist[jcoeff];
-	      
+
 		snadi[ncount] +=         dbxtmp;
 		snadi[ncount+yoffset] += dbytmp;
 		snadi[ncount+zoffset] += dbztmp;
 		snadj[ncount] -=         dbxtmp;
 		snadj[ncount+yoffset] -= dbytmp;
 		snadj[ncount+zoffset] -= dbztmp;
-		
+
 		ncount++;
 	      }
-	      
+
 	    }
 
 	  }
-	  
+
 	} else {
 
 	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
 	    // sign convention same as compute snad
-	    
+      /*
 	    dgrad[dgrad_row_indx+0][icoeff] = -snaptr->dblist[icoeff][0];
 	    dgrad[dgrad_row_indx+1][icoeff] = -snaptr->dblist[icoeff][1];
 	    dgrad[dgrad_row_indx+2][icoeff] = -snaptr->dblist[icoeff][2];
@@ -514,9 +539,20 @@ void ComputeSnap::compute_array()
 	    dbiri[3*(atom->tag[i]-1)+0][icoeff] += snaptr->dblist[icoeff][0];
 	    dbiri[3*(atom->tag[i]-1)+1][icoeff] += snaptr->dblist[icoeff][1];
 	    dbiri[3*(atom->tag[i]-1)+2][icoeff] += snaptr->dblist[icoeff][2];
-	    
+      */
+
+      // add to snap array for this proc
+      // dBi/dRj
+      snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
+      snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
+      snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
+      // dBi/dRi
+      snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
+      snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
+      snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
 	  }
 
+    /*
 	  dgrad[dgrad_row_indx+0][ncoeff] = atom->tag[i]-1;
 	  dgrad[dgrad_row_indx+0][ncoeff+1] = atom->tag[j]-1;
 	  dgrad[dgrad_row_indx+0][ncoeff+2] = 0;
@@ -530,20 +566,48 @@ void ComputeSnap::compute_array()
 	  dbiri[3*(atom->tag[i]-1)+0][ncoeff] = atom->tag[i]-1;
 	  dbiri[3*(atom->tag[i]-1)+0][ncoeff+1] = atom->tag[i]-1;
 	  dbiri[3*(atom->tag[i]-1)+0][ncoeff+2] = 0;
-		
+
 	  dbiri[3*(atom->tag[i]-1)+1][ncoeff] = atom->tag[i]-1;
 	  dbiri[3*(atom->tag[i]-1)+1][ncoeff+1] = atom->tag[i]-1;
 	  dbiri[3*(atom->tag[i]-1)+1][ncoeff+2] = 1;
-		
+
 	  dbiri[3*(atom->tag[i]-1)+2][ncoeff] = atom->tag[i]-1;
 	  dbiri[3*(atom->tag[i]-1)+2][ncoeff+1] = atom->tag[i]-1;
 	  dbiri[3*(atom->tag[i]-1)+2][ncoeff+2] = 2;
+    */
+
+    // add to snap array for this proc
+    // dBi/dRj tags
+    /*
+    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
+    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = atom->tag[j]-1;
+    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
+    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
+    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = atom->tag[j]-1;
+    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
+    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
+    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = atom->tag[j]-1;
+    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
+    */
+
+    // dBi/dRi tags
+    /*
+    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
+    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = atom->tag[i]-1;
+    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
+    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
+    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = atom->tag[i]-1;
+    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
+    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
+    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = atom->tag[i]-1;
+    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
+    */
 
 	}
-      }
+} // loop over jj inside
 
       // accumulate Bi
-      
+
       if (!dgradflag) {
 
 	// linear contributions
@@ -595,73 +659,6 @@ void ComputeSnap::compute_array()
 
   } else {
 
-    int irow = bik_rows;
-    for (int itype = 0; itype < 1; itype++) {
-      const int typeoffset_local = ndims_peratom * nperdim * itype;
-      const int typeoffset_global = nperdim * itype;
-      for (int i = 0; i < atom->nlocal; i++) {
-
-	for (int jj = 0; jj<nneighs[i]; jj++){
-
-	  int dgrad_row_indx = 3 * neighsum[atom->tag[i]-1] + 3 * jj;
-	  int snap_row_indx = 3 * neighsum[atom->tag[i]-1] + 3 * (atom->tag[i]-1) + 3 * jj;
-	  //	  irow = snap_row_indx + bik_rows;
-
-	  // x-coordinate
-	  for (int icoeff = 0; icoeff < nperdim; icoeff++)
-	    snap[irow][icoeff+3] += dgrad[dgrad_row_indx+0][icoeff];
-	  snap[irow][0] += dgrad[dgrad_row_indx+0][ncoeff];
-	  snap[irow][0+1] += dgrad[dgrad_row_indx+0][ncoeff+1];
-	  snap[irow][0+2] += dgrad[dgrad_row_indx+0][ncoeff+2];
-	  irow++;
-
-	  // y-coordinate
-	  for (int icoeff = 0; icoeff < nperdim; icoeff++)
-	    snap[irow][icoeff+3] += dgrad[dgrad_row_indx+1][icoeff];
-	  snap[irow][0] += dgrad[dgrad_row_indx+1][ncoeff];
-	  snap[irow][0+1] += dgrad[dgrad_row_indx+1][ncoeff+1];
-	  snap[irow][0+2] += dgrad[dgrad_row_indx+1][ncoeff+2];
-	  irow++;
-	  
-	  // z-coordinate
-	  for (int icoeff = 0; icoeff < nperdim; icoeff++)
-	    snap[irow][icoeff+3] += dgrad[dgrad_row_indx+2][icoeff];
-	  snap[irow][0] += dgrad[dgrad_row_indx+2][ncoeff];
-	  snap[irow][0+1] += dgrad[dgrad_row_indx+2][ncoeff+1];
-	  snap[irow][0+2] += dgrad[dgrad_row_indx+2][ncoeff+2];
-	  irow++;
-
-	}
-
-	// Put dBi/dRi at end of each dBj/dRi chunk.
-	
-	// x-coordinate
-	for (int icoeff = 0; icoeff < nperdim; icoeff++)
-	  snap[irow][icoeff+3] += dbiri[3*i+0][icoeff];
-	snap[irow][0] += dbiri[3*i+0][ncoeff];
-	snap[irow][0+1] += dbiri[3*i+0][ncoeff+1];
-	snap[irow][0+2] += dbiri[3*i+0][ncoeff+2];
-	irow++;
-
-	// y-coordinate
-	for (int icoeff = 0; icoeff < nperdim; icoeff++)
-	  snap[irow][icoeff+3] += dbiri[3*i+1][icoeff];
-	snap[irow][0] += dbiri[3*i+1][ncoeff];
-	snap[irow][0+1] += dbiri[3*i+1][ncoeff+1];
-	snap[irow][0+2] += dbiri[3*i+1][ncoeff+2];
-	irow++;
-
-	// z-coordinate
-	for (int icoeff = 0; icoeff < nperdim; icoeff++)
-	  snap[irow][icoeff+3]   += dbiri[3*i+2][icoeff];
-	snap[irow][0] += dbiri[3*i+2][ncoeff];
-	snap[irow][0+1] += dbiri[3*i+2][ncoeff+1];
-	snap[irow][0+2] += dbiri[3*i+2][ncoeff+2];
-	irow++;
-	
-      }
-    }
-
   }
 
  // accumulate forces to global array
@@ -674,11 +671,11 @@ void ComputeSnap::compute_array()
       snap[irow++][lastcol] = atom->f[i][1];
       snap[irow][lastcol] = atom->f[i][2];
     }
-    
+
   } else {
-   
+
     // for dgradflag=1, put forces at first 3 columns of bik rows
-   
+
     for (int i=0; i<atom->nlocal; i++){
       int iglobal = atom->tag[i];
       snap[iglobal-1][0+0] = atom->f[i][0];
@@ -692,7 +689,7 @@ void ComputeSnap::compute_array()
   dbdotr_compute();
 
   // sum up over all processes
-  
+
   MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
 
   // assign energy to last column
@@ -707,7 +704,8 @@ void ComputeSnap::compute_array()
 
     // Assign reference energy right after the dgrad rows, first column.
     // Add 3N for the dBi/dRi rows.
-    int irow = bik_rows + dgrad_rows + 3*natoms;
+    //int irow = bik_rows + dgrad_rows + 3*natoms;
+    int irow = bik_rows + 3*natoms*natoms;
     double reference_energy = c_pe->compute_scalar();
     snapall[irow][0] = reference_energy;
   }
@@ -725,7 +723,7 @@ void ComputeSnap::compute_array()
     snapall[irow++][lastcol] = c_virial->vector[4];
     snapall[irow][lastcol] = c_virial->vector[3];
   }
-  
+
 }
 
 /* ----------------------------------------------------------------------
@@ -739,7 +737,7 @@ void ComputeSnap::dbdotr_compute()
   // no virial terms for dgrad yet
 
   if (dgradflag) return;
-  
+
   double **x = atom->x;
 
   int irow0 = bik_rows+ndims_force*natoms;
@@ -775,7 +773,7 @@ void ComputeSnap::dbdotr_compute()
 void ComputeSnap::get_dgrad_length()
 {
 
-  int rank = universe->me; // for MPI debugging
+  rank = universe->me; // for MPI debugging
 
   memory->destroy(snap);
   memory->destroy(snapall);
@@ -796,8 +794,8 @@ void ComputeSnap::get_dgrad_length()
   memory->create(nneighs, natoms, "snap:nneighs");
   memory->create(icounter, natoms, "snap:icounter");
   memory->create(dbiri, 3*natoms,ncoeff+3, "snap:dbiri");
-  if (atom->nlocal != natoms)
-    error->all(FLERR,"Compute snap dgradflag=1 does not support parallelism yet.");
+  //if (atom->nlocal != natoms)
+  //  error->all(FLERR,"Compute snap dgradflag=1 does not support parallelism yet.");
 
   for (int ii = 0; ii < 3 * natoms; ii++)
     for (int icoeff = 0; icoeff < ncoeff; icoeff++)
@@ -834,21 +832,23 @@ void ComputeSnap::get_dgrad_length()
 
   dgrad_rows *= ndims_force;
 
-  neighsum[0] = 0;  
+  neighsum[0] = 0;
   for (int ii = 1; ii < inum; ii++) {
     const int i = ilist[ii];
     if (mask[i] & groupbit)
       neighsum[i] = neighsum[i-1] + nneighs[i-1];
   }
-  
+
   memory->create(dgrad, dgrad_rows, ncoeff+3, "snap:dgrad");
   for (int i = 0; i < dgrad_rows; i++)
     for (int j = 0; j < ncoeff+3; j++)
       dgrad[i][j] = 0.0;
-  
+
   // set size array rows which now depends on dgrad_rows.
 
-  size_array_rows = bik_rows + dgrad_rows + 3*atom->nlocal + 1; // Add 3*N for dBi/dRi. and add 1 for reference energy
+  //size_array_rows = bik_rows + dgrad_rows + 3*atom->nlocal + 1; // Add 3*N for dBi/dRi. and add 1 for reference energy
+  size_array_rows = bik_rows + 3*natoms*natoms + 1;
+  //printf("----- dgrad_rows, 3*natoms*natoms: %d %d\n", dgrad_rows, 3*natoms*natoms);
 
   memory->create(snap,size_array_rows,size_array_cols, "snap:snap");
   memory->create(snapall,size_array_rows,size_array_cols, "snap:snapall");
@@ -932,18 +932,18 @@ void ComputeSnap::get_dgrad_length2()
   //   }
   // }
 
-  neighsum[0] = 0;  
+  neighsum[0] = 0;
   for (int ii = 1; ii < inum; ii++) {
     const int i = ilist[ii];
     if (mask[i] & groupbit)
       neighsum[i] = neighsum[i-1] + nneighs[i-1];
   }
-  
+
   memory->create(dgrad, dgrad_rows, ncoeff+3, "snap:dgrad");
   for (int i = 0; i < dgrad_rows; i++)
     for (int j = 0; j < ncoeff+3; j++)
       dgrad[i][j] = 0.0;
-  
+
   // set size array rows which now depends on dgrad_rows.
 
   size_array_rows = bik_rows + dgrad_rows + 3*atom->nlocal + 1; // Add 3*N for dBi/dRi. and add 1 for reference energy
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index f106421635..e1fb7cee49 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -59,6 +59,7 @@ class ComputeSnap : public Compute {
   int *nneighs; // number of neighs inside the snap cutoff.
   int *neighsum;
   int *icounter; // counting atoms i for each j.
+  int rank;
 
   Compute *c_pe;
   Compute *c_virial;

From 4012897bffb9772c50fcbf530188baabde6fcbf8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Jul 2022 21:16:07 -0400
Subject: [PATCH 507/585] whitespace fixes and clang-format

---
 doc/src/package.rst                 |   2 +-
 src/KOKKOS/meam_dens_final_kokkos.h |  36 ++--
 src/KOKKOS/meam_force_kokkos.h      | 297 +++++++++++++++-------------
 src/KOKKOS/meam_kokkos.h            | 189 ++++++++++--------
 4 files changed, 288 insertions(+), 236 deletions(-)

diff --git a/doc/src/package.rst b/doc/src/package.rst
index 6ff34515cf..0810bd5b6b 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -528,7 +528,7 @@ For the *comm/pair/forward* or *comm/fix/forward* or *comm/pair/reverse*
 keywords, if a value of *host* is used it will be automatically
 be changed to *no* since these keywords don't support *host* mode. The
 value of *no* will also always be used when running on the CPU, i.e. setting
-the value to *device* will have no effect if the pair/fix style is 
+the value to *device* will have no effect if the pair/fix style is
 running on the CPU. For the *comm/fix/forward* or *comm/pair/reverse*
 keywords, not all styles support *device* mode and in that case will run
 in *no* mode instead.
diff --git a/src/KOKKOS/meam_dens_final_kokkos.h b/src/KOKKOS/meam_dens_final_kokkos.h
index aede2cbcc7..5d1c9926b7 100644
--- a/src/KOKKOS/meam_dens_final_kokkos.h
+++ b/src/KOKKOS/meam_dens_final_kokkos.h
@@ -74,17 +74,17 @@ void MEAMKokkos<DeviceType>::operator()(TagMEAMDensFinal, const int &i, EV_FLOAT
 
     if (d_rho0[i] > 0.0) {
       if (ialloy == 1) {
-	d_t_ave(i,0) = fdiv_zero_kk(d_t_ave(i,0), d_tsq_ave(i,0));
-	d_t_ave(i,1) = fdiv_zero_kk(d_t_ave(i,1), d_tsq_ave(i,1));
-	d_t_ave(i,2) = fdiv_zero_kk(d_t_ave(i,2), d_tsq_ave(i,2));
+        d_t_ave(i,0) = fdiv_zero_kk(d_t_ave(i,0), d_tsq_ave(i,0));
+        d_t_ave(i,1) = fdiv_zero_kk(d_t_ave(i,1), d_tsq_ave(i,1));
+        d_t_ave(i,2) = fdiv_zero_kk(d_t_ave(i,2), d_tsq_ave(i,2));
       } else if (ialloy == 2) {
-	d_t_ave(i,0) = t1_meam[elti];
-	d_t_ave(i,1) = t2_meam[elti];
-	d_t_ave(i,2) = t3_meam[elti];
+        d_t_ave(i,0) = t1_meam[elti];
+        d_t_ave(i,1) = t2_meam[elti];
+        d_t_ave(i,2) = t3_meam[elti];
       } else {
-	d_t_ave(i,0) /= d_rho0[i];
-	d_t_ave(i,1) /= d_rho0[i];
-	d_t_ave(i,2) /= d_rho0[i];
+        d_t_ave(i,0) /= d_rho0[i];
+        d_t_ave(i,1) /= d_rho0[i];
+        d_t_ave(i,2) /= d_rho0[i];
       }
     }
 
@@ -105,28 +105,28 @@ void MEAMKokkos<DeviceType>::operator()(TagMEAMDensFinal, const int &i, EV_FLOAT
       dGbar = 0.0;
     } else {
       if (mix_ref_t == 1)
-	gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
+        gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
       else
-	gam = (t1_meam[elti] * shp[0] + t2_meam[elti] * shp[1] + t3_meam[elti] * shp[2]) /
-	      (Z * Z);
+        gam = (t1_meam[elti] * shp[0] + t2_meam[elti] * shp[1] + t3_meam[elti] * shp[2]) /
+              (Z * Z);
       Gbar = G_gam(gam, ibar_meam[elti], d_errorflag());
     }
     d_rho[i] = d_rho0[i] * G;
 
     if (mix_ref_t == 1) {
       if (ibar_meam[elti] <= 0) {
-	Gbar = 1.0;
-	dGbar = 0.0;
+        Gbar = 1.0;
+        dGbar = 0.0;
       } else {
-	gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
-	Gbar = dG_gam(gam, ibar_meam[elti], dGbar);
+        gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
+        Gbar = dG_gam(gam, ibar_meam[elti], dGbar);
       }
       rho_bkgd = rho0_meam[elti] * Z * Gbar;
     } else {
       if (bkgd_dyn == 1)
-	rho_bkgd = rho0_meam[elti] * Z;
+        rho_bkgd = rho0_meam[elti] * Z;
       else
-	rho_bkgd = rho_ref_meam[elti];
+        rho_bkgd = rho_ref_meam[elti];
     }
     rhob = d_rho[i] / rho_bkgd;
     denom = 1.0 / rho_bkgd;
diff --git a/src/KOKKOS/meam_force_kokkos.h b/src/KOKKOS/meam_force_kokkos.h
index aafcf80473..e7e6c64231 100644
--- a/src/KOKKOS/meam_force_kokkos.h
+++ b/src/KOKKOS/meam_force_kokkos.h
@@ -1,15 +1,19 @@
-#include "meam_kokkos.h"
 #include "math_special_kokkos.h"
+#include "meam_kokkos.h"
 #include <algorithm>
 
 using namespace LAMMPS_NS;
 using namespace MathSpecialKokkos;
 
-template<class DeviceType>
-void
-MEAMKokkos<DeviceType>::meam_force(int inum_half, int eflag_global, int eflag_atom, int vflag_global, int vflag_atom,
-                 typename ArrayTypes<DeviceType>::t_efloat_1d eatom, int ntype, typename AT::t_int_1d type, typename AT::t_int_1d d_map, typename AT::t_x_array x, typename AT::t_int_1d numneigh,
-                 typename AT::t_int_1d numneigh_full, typename AT::t_f_array f, typename ArrayTypes<DeviceType>::t_virial_array vatom, typename AT::t_int_1d d_ilist_half, typename AT::t_int_1d d_offset, typename AT::t_neighbors_2d d_neighbors_half, typename AT::t_neighbors_2d d_neighbors_full, int neighflag, int need_dup, EV_FLOAT &ev_all)
+template <class DeviceType>
+void MEAMKokkos<DeviceType>::meam_force(
+    int inum_half, int eflag_global, int eflag_atom, int vflag_global, int vflag_atom,
+    typename ArrayTypes<DeviceType>::t_efloat_1d eatom, int ntype, typename AT::t_int_1d type,
+    typename AT::t_int_1d d_map, typename AT::t_x_array x, typename AT::t_int_1d numneigh,
+    typename AT::t_int_1d numneigh_full, typename AT::t_f_array f,
+    typename ArrayTypes<DeviceType>::t_virial_array vatom, typename AT::t_int_1d d_ilist_half,
+    typename AT::t_int_1d d_offset, typename AT::t_neighbors_2d d_neighbors_half,
+    typename AT::t_neighbors_2d d_neighbors_full, int neighflag, int need_dup, EV_FLOAT &ev_all)
 {
   EV_FLOAT ev;
 
@@ -35,20 +39,33 @@ MEAMKokkos<DeviceType>::meam_force(int inum_half, int eflag_global, int eflag_at
   this->d_offset = d_offset;
 
   if (need_dup) {
-    dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
-    if (eflag_atom) dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
-    if (vflag_atom) dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
+    dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,
+                                                      Kokkos::Experimental::ScatterDuplicated>(f);
+    if (eflag_atom)
+      dup_eatom = Kokkos::Experimental::create_scatter_view<
+          Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
+    if (vflag_atom)
+      dup_vatom = Kokkos::Experimental::create_scatter_view<
+          Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
   } else {
-    ndup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
-    if (eflag_atom) ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
-    if (vflag_atom) ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
+    ndup_f =
+        Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,
+                                                  Kokkos::Experimental::ScatterNonDuplicated>(f);
+    if (eflag_atom)
+      ndup_eatom = Kokkos::Experimental::create_scatter_view<
+          Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
+    if (vflag_atom)
+      ndup_vatom = Kokkos::Experimental::create_scatter_view<
+          Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
   }
 
   copymode = 1;
   if (neighflag == HALF)
-     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMForce<HALF>>(0,inum_half),*this,ev);
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMForce<HALF>>(0, inum_half),
+                            *this, ev);
   else if (neighflag == HALFTHREAD)
-     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMForce<HALFTHREAD>>(0,inum_half),*this,ev);
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMForce<HALFTHREAD>>(0, inum_half),
+                            *this, ev);
   ev_all += ev;
   copymode = 0;
 
@@ -64,11 +81,11 @@ MEAMKokkos<DeviceType>::meam_force(int inum_half, int eflag_global, int eflag_at
   }
 }
 
-template<class DeviceType>
-template<int NEIGHFLAG>
-KOKKOS_INLINE_FUNCTION
-void
-MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FLOAT& ev) const {
+template <class DeviceType>
+template <int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION void MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>,
+                                                               const int &ii, EV_FLOAT &ev) const
+{
   int i, j, jn, k, kn, kk, m, n, p, q;
   int nv2, nv3, elti, eltj, eltk, ind;
   X_FLOAT xitmp, yitmp, zitmp, delij[3];
@@ -105,12 +122,16 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
 
   // The f, etc. arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
 
-  auto v_f = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
-  auto a_f = v_f.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
-  auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
-  auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
-  auto v_vatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
-  auto a_vatom = v_vatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_f =
+      ScatterViewHelper<NeedDup_v<NEIGHFLAG, DeviceType>, decltype(dup_f), decltype(ndup_f)>::get(
+          dup_f, ndup_f);
+  auto a_f = v_f.template access<AtomicDup_v<NEIGHFLAG, DeviceType>>();
+  auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG, DeviceType>, decltype(dup_eatom),
+                                   decltype(ndup_eatom)>::get(dup_eatom, ndup_eatom);
+  auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG, DeviceType>>();
+  auto v_vatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG, DeviceType>, decltype(dup_vatom),
+                                   decltype(ndup_vatom)>::get(dup_vatom, ndup_vatom);
+  auto a_vatom = v_vatom.template access<AtomicDup_v<NEIGHFLAG, DeviceType>>();
 
   i = d_ilist_half[ii];
   fnoffset = d_offset[i];
@@ -120,21 +141,21 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
   elti = d_map[type[i]];
   if (elti < 0) return;
 
-  xitmp = x(i,0);
-  yitmp = x(i,1);
-  zitmp = x(i,2);
+  xitmp = x(i, 0);
+  yitmp = x(i, 1);
+  zitmp = x(i, 2);
 
   // Treat each pair
   for (jn = 0; jn < d_numneigh_half[i]; jn++) {
-    j = d_neighbors_half(i,jn);
+    j = d_neighbors_half(i, jn);
     eltj = d_map[type[j]];
 
     if (!iszero_kk(d_scrfcn[fnoffset + jn]) && eltj >= 0) {
 
       sij = d_scrfcn[fnoffset + jn] * d_fcpair[fnoffset + jn];
-      delij[0] = x(j,0) - xitmp;
-      delij[1] = x(j,1) - yitmp;
-      delij[2] = x(j,2) - zitmp;
+      delij[0] = x(j, 0) - xitmp;
+      delij[1] = x(j, 1) - yitmp;
+      delij[2] = x(j, 2) - zitmp;
       rij2 = delij[0] * delij[0] + delij[1] * delij[1] + delij[2] * delij[2];
       if (rij2 < cutforcesq) {
         rij = sqrt(rij2);
@@ -143,19 +164,18 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
         // Compute phi and phip
         ind = eltind[elti][eltj];
         pp = rij * rdrar;
-        kk = (int)pp;
-        kk = (kk <= (nrar - 2))?kk:nrar - 2;
+        kk = (int) pp;
+        kk = (kk <= (nrar - 2)) ? kk : nrar - 2;
         pp = pp - kk;
-        pp = (pp <= 1.0)?pp:1.0;
-        phi = ((d_phirar3(ind,kk) * pp + d_phirar2(ind,kk)) * pp + d_phirar1(ind,kk)) * pp +
-          d_phirar(ind,kk);
-        phip = (d_phirar6(ind,kk) * pp + d_phirar5(ind,kk)) * pp + d_phirar4(ind,kk);
+        pp = (pp <= 1.0) ? pp : 1.0;
+        phi = ((d_phirar3(ind, kk) * pp + d_phirar2(ind, kk)) * pp + d_phirar1(ind, kk)) * pp +
+            d_phirar(ind, kk);
+        phip = (d_phirar6(ind, kk) * pp + d_phirar5(ind, kk)) * pp + d_phirar4(ind, kk);
 
         if (eflag_either) {
-          double scaleij = d_scale(type[i],type[i]);
+          double scaleij = d_scale(type[i], type[i]);
           double phi_sc = phi * scaleij;
-          if (eflag_global)
-            ev.evdwl += phi_sc * sij;
+          if (eflag_global) ev.evdwl += phi_sc * sij;
           if (eflag_atom) {
             a_eatom[i] += 0.5 * phi * sij;
             a_eatom[j] += 0.5 * phi * sij;
@@ -209,12 +229,12 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
         const double t3mj = t3_meam[eltj];
 
         if (ialloy == 1) {
-          rhoa1j  *= t1mj;
-          rhoa2j  *= t2mj;
-          rhoa3j  *= t3mj;
-          rhoa1i  *= t1mi;
-          rhoa2i  *= t2mi;
-          rhoa3i  *= t3mi;
+          rhoa1j *= t1mj;
+          rhoa2j *= t2mj;
+          rhoa3j *= t3mj;
+          rhoa1i *= t1mi;
+          rhoa2i *= t2mi;
+          rhoa3i *= t3mi;
           drhoa1j *= t1mj;
           drhoa2j *= t2mj;
           drhoa3j *= t3mj;
@@ -237,19 +257,19 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
           for (p = n; p < 3; p++) {
             for (q = p; q < 3; q++) {
               arg = delij[n] * delij[p] * delij[q] * v3D[nv3];
-              arg1i3 = arg1i3 + d_arho3(i,nv3) * arg;
-              arg1j3 = arg1j3 - d_arho3(j,nv3) * arg;
+              arg1i3 = arg1i3 + d_arho3(i, nv3) * arg;
+              arg1j3 = arg1j3 - d_arho3(j, nv3) * arg;
               nv3 = nv3 + 1;
             }
             arg = delij[n] * delij[p] * v2D[nv2];
-            arg1i2 = arg1i2 + d_arho2(i,nv2) * arg;
-            arg1j2 = arg1j2 + d_arho2(j,nv2) * arg;
+            arg1i2 = arg1i2 + d_arho2(i, nv2) * arg;
+            arg1j2 = arg1j2 + d_arho2(j, nv2) * arg;
             nv2 = nv2 + 1;
           }
-          arg1i1 = arg1i1 + d_arho1(i,n) * delij[n];
-          arg1j1 = arg1j1 - d_arho1(j,n) * delij[n];
-          arg3i3 = arg3i3 + d_arho3b(i,n) * delij[n];
-          arg3j3 = arg3j3 - d_arho3b(j,n) * delij[n];
+          arg1i1 = arg1i1 + d_arho1(i, n) * delij[n];
+          arg1j1 = arg1j1 - d_arho1(j, n) * delij[n];
+          arg3i3 = arg3i3 + d_arho3b(i, n) * delij[n];
+          arg3j3 = arg3j3 - d_arho3b(j, n) * delij[n];
         }
 
         // rho0 terms
@@ -262,21 +282,23 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
         drho1dr2 = a1 * (drhoa1i - rhoa1i / rij) * arg1j1;
         a1 = 2.0 * sij / rij;
         for (m = 0; m < 3; m++) {
-          drho1drm1[m] = a1 * rhoa1j * d_arho1(i,m);
-          drho1drm2[m] = -a1 * rhoa1i * d_arho1(j,m);
+          drho1drm1[m] = a1 * rhoa1j * d_arho1(i, m);
+          drho1drm2[m] = -a1 * rhoa1i * d_arho1(j, m);
         }
 
         // rho2 terms
         a2 = 2 * sij / rij2;
-        drho2dr1 = a2 * (drhoa2j - 2 * rhoa2j / rij) * arg1i2 - 2.0 / 3.0 * d_arho2b[i] * drhoa2j * sij;
-        drho2dr2 = a2 * (drhoa2i - 2 * rhoa2i / rij) * arg1j2 - 2.0 / 3.0 * d_arho2b[j] * drhoa2i * sij;
+        drho2dr1 =
+            a2 * (drhoa2j - 2 * rhoa2j / rij) * arg1i2 - 2.0 / 3.0 * d_arho2b[i] * drhoa2j * sij;
+        drho2dr2 =
+            a2 * (drhoa2i - 2 * rhoa2i / rij) * arg1j2 - 2.0 / 3.0 * d_arho2b[j] * drhoa2i * sij;
         a2 = 4 * sij / rij2;
         for (m = 0; m < 3; m++) {
           drho2drm1[m] = 0.0;
           drho2drm2[m] = 0.0;
           for (n = 0; n < 3; n++) {
-            drho2drm1[m] = drho2drm1[m] + d_arho2(i,vind2D[m][n]) * delij[n];
-            drho2drm2[m] = drho2drm2[m] - d_arho2(j,vind2D[m][n]) * delij[n];
+            drho2drm1[m] = drho2drm1[m] + d_arho2(i, vind2D[m][n]) * delij[n];
+            drho2drm2[m] = drho2drm2[m] - d_arho2(j, vind2D[m][n]) * delij[n];
           }
           drho2drm1[m] = a2 * rhoa2j * drho2drm1[m];
           drho2drm2[m] = -a2 * rhoa2i * drho2drm2[m];
@@ -286,8 +308,10 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
         rij3 = rij * rij2;
         a3 = 2 * sij / rij3;
         a3a = 6.0 / 5.0 * sij / rij;
-        drho3dr1 = a3 * (drhoa3j - 3 * rhoa3j / rij) * arg1i3 - a3a * (drhoa3j - rhoa3j / rij) * arg3i3;
-        drho3dr2 = a3 * (drhoa3i - 3 * rhoa3i / rij) * arg1j3 - a3a * (drhoa3i - rhoa3i / rij) * arg3j3;
+        drho3dr1 =
+            a3 * (drhoa3j - 3 * rhoa3j / rij) * arg1i3 - a3a * (drhoa3j - rhoa3j / rij) * arg3i3;
+        drho3dr2 =
+            a3 * (drhoa3i - 3 * rhoa3i / rij) * arg1j3 - a3a * (drhoa3i - rhoa3i / rij) * arg3j3;
         a3 = 6 * sij / rij3;
         a3a = 6 * sij / (5 * rij);
         for (m = 0; m < 3; m++) {
@@ -297,31 +321,31 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
           for (n = 0; n < 3; n++) {
             for (p = n; p < 3; p++) {
               arg = delij[n] * delij[p] * v2D[nv2];
-              drho3drm1[m] = drho3drm1[m] + d_arho3(i,vind3D[m][n][p]) * arg;
-              drho3drm2[m] = drho3drm2[m] + d_arho3(j,vind3D[m][n][p]) * arg;
+              drho3drm1[m] = drho3drm1[m] + d_arho3(i, vind3D[m][n][p]) * arg;
+              drho3drm2[m] = drho3drm2[m] + d_arho3(j, vind3D[m][n][p]) * arg;
               nv2 = nv2 + 1;
             }
           }
-          drho3drm1[m] = (a3 * drho3drm1[m] - a3a * d_arho3b(i,m)) * rhoa3j;
-          drho3drm2[m] = (-a3 * drho3drm2[m] + a3a * d_arho3b(j,m)) * rhoa3i;
+          drho3drm1[m] = (a3 * drho3drm1[m] - a3a * d_arho3b(i, m)) * rhoa3j;
+          drho3drm2[m] = (-a3 * drho3drm2[m] + a3a * d_arho3b(j, m)) * rhoa3i;
         }
 
         // Compute derivatives of weighting functions t wrt rij
-        t1i = d_t_ave(i,0);
-        t2i = d_t_ave(i,1);
-        t3i = d_t_ave(i,2);
-        t1j = d_t_ave(j,0);
-        t2j = d_t_ave(j,1);
-        t3j = d_t_ave(j,2);
+        t1i = d_t_ave(i, 0);
+        t2i = d_t_ave(i, 1);
+        t3i = d_t_ave(i, 2);
+        t1j = d_t_ave(j, 0);
+        t2j = d_t_ave(j, 1);
+        t3j = d_t_ave(j, 2);
 
         if (ialloy == 1) {
 
-          a1i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i,0));
-          a1j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j,0));
-          a2i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i,1));
-          a2j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j,1));
-          a3i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i,2));
-          a3j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j,2));
+          a1i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i, 0));
+          a1j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j, 0));
+          a2i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i, 1));
+          a2j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j, 1));
+          a3i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i, 2));
+          a3j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j, 2));
 
           dt1dr1 = a1i * (t1mj - t1i * MathSpecialKokkos::square(t1mj));
           dt1dr2 = a1j * (t1mi - t1j * MathSpecialKokkos::square(t1mi));
@@ -342,11 +366,9 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
         } else {
 
           ai = 0.0;
-          if (!iszero_kk(d_rho0[i]))
-            ai = drhoa0j * sij / d_rho0[i];
+          if (!iszero_kk(d_rho0[i])) ai = drhoa0j * sij / d_rho0[i];
           aj = 0.0;
-          if (!iszero_kk(d_rho0[j]))
-            aj = drhoa0i * sij / d_rho0[j];
+          if (!iszero_kk(d_rho0[j])) aj = drhoa0i * sij / d_rho0[j];
 
           dt1dr1 = ai * (t1mj - t1i);
           dt1dr2 = aj * (t1mi - t1j);
@@ -361,19 +383,22 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
         get_shpfcn(lattce_meam[eltj][eltj], stheta_meam[elti][elti], ctheta_meam[elti][elti], shpj);
 
         drhodr1 = d_dgamma1[i] * drho0dr1 +
-          d_dgamma2[i] * (dt1dr1 * d_rho1[i] + t1i * drho1dr1 + dt2dr1 * d_rho2[i] + t2i * drho2dr1 +
-                        dt3dr1 * d_rho3[i] + t3i * drho3dr1) -
-          d_dgamma3[i] * (shpi[0] * dt1dr1 + shpi[1] * dt2dr1 + shpi[2] * dt3dr1);
+            d_dgamma2[i] *
+                (dt1dr1 * d_rho1[i] + t1i * drho1dr1 + dt2dr1 * d_rho2[i] + t2i * drho2dr1 +
+                 dt3dr1 * d_rho3[i] + t3i * drho3dr1) -
+            d_dgamma3[i] * (shpi[0] * dt1dr1 + shpi[1] * dt2dr1 + shpi[2] * dt3dr1);
         drhodr2 = d_dgamma1[j] * drho0dr2 +
-          d_dgamma2[j] * (dt1dr2 * d_rho1[j] + t1j * drho1dr2 + dt2dr2 * d_rho2[j] + t2j * drho2dr2 +
-                        dt3dr2 * d_rho3[j] + t3j * drho3dr2) -
-          d_dgamma3[j] * (shpj[0] * dt1dr2 + shpj[1] * dt2dr2 + shpj[2] * dt3dr2);
+            d_dgamma2[j] *
+                (dt1dr2 * d_rho1[j] + t1j * drho1dr2 + dt2dr2 * d_rho2[j] + t2j * drho2dr2 +
+                 dt3dr2 * d_rho3[j] + t3j * drho3dr2) -
+            d_dgamma3[j] * (shpj[0] * dt1dr2 + shpj[1] * dt2dr2 + shpj[2] * dt3dr2);
         for (m = 0; m < 3; m++) {
           drhodrm1[m] = 0.0;
           drhodrm2[m] = 0.0;
-          drhodrm1[m] = d_dgamma2[i] * (t1i * drho1drm1[m] + t2i * drho2drm1[m] + t3i * drho3drm1[m]);
-          drhodrm2[m] = d_dgamma2[j] * (t1j * drho1drm2[m] + t2j * drho2drm2[m] + t3j * drho3drm2[m]);
-
+          drhodrm1[m] =
+              d_dgamma2[i] * (t1i * drho1drm1[m] + t2i * drho2drm1[m] + t3i * drho3drm1[m]);
+          drhodrm2[m] =
+              d_dgamma2[j] * (t1j * drho1drm2[m] + t2j * drho2drm2[m] + t3j * drho3drm2[m]);
         }
 
         // Compute derivatives wrt sij, but only if necessary
@@ -392,12 +417,12 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
           drho3ds2 = a3 * rhoa3i * arg1j3 - a3a * rhoa3i * arg3j3;
 
           if (ialloy == 1) {
-            a1i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i,0));
-            a1j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j,0));
-            a2i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i,1));
-            a2j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j,1));
-            a3i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i,2));
-            a3j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j,2));
+            a1i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 0));
+            a1j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 0));
+            a2i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 1));
+            a2j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 1));
+            a3i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 2));
+            a3j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 2));
 
             dt1ds1 = a1i * (t1mj - t1i * MathSpecialKokkos::square(t1mj));
             dt1ds2 = a1j * (t1mi - t1j * MathSpecialKokkos::square(t1mi));
@@ -418,11 +443,9 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
           } else {
 
             ai = 0.0;
-            if (!iszero_kk(d_rho0[i]))
-              ai = rhoa0j / d_rho0[i];
+            if (!iszero_kk(d_rho0[i])) ai = rhoa0j / d_rho0[i];
             aj = 0.0;
-            if (!iszero_kk(d_rho0[j]))
-              aj = rhoa0i / d_rho0[j];
+            if (!iszero_kk(d_rho0[j])) aj = rhoa0i / d_rho0[j];
 
             dt1ds1 = ai * (t1mj - t1i);
             dt1ds2 = aj * (t1mi - t1j);
@@ -433,13 +456,15 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
           }
 
           drhods1 = d_dgamma1[i] * drho0ds1 +
-            d_dgamma2[i] * (dt1ds1 * d_rho1[i] + t1i * drho1ds1 + dt2ds1 * d_rho2[i] + t2i * drho2ds1 +
-                          dt3ds1 * d_rho3[i] + t3i * drho3ds1) -
-            d_dgamma3[i] * (shpi[0] * dt1ds1 + shpi[1] * dt2ds1 + shpi[2] * dt3ds1);
+              d_dgamma2[i] *
+                  (dt1ds1 * d_rho1[i] + t1i * drho1ds1 + dt2ds1 * d_rho2[i] + t2i * drho2ds1 +
+                   dt3ds1 * d_rho3[i] + t3i * drho3ds1) -
+              d_dgamma3[i] * (shpi[0] * dt1ds1 + shpi[1] * dt2ds1 + shpi[2] * dt3ds1);
           drhods2 = d_dgamma1[j] * drho0ds2 +
-            d_dgamma2[j] * (dt1ds2 * d_rho1[j] + t1j * drho1ds2 + dt2ds2 * d_rho2[j] + t2j * drho2ds2 +
-                          dt3ds2 * d_rho3[j] + t3j * drho3ds2) -
-            d_dgamma3[j] * (shpj[0] * dt1ds2 + shpj[1] * dt2ds2 + shpj[2] * dt3ds2);
+              d_dgamma2[j] *
+                  (dt1ds2 * d_rho1[j] + t1j * drho1ds2 + dt2ds2 * d_rho2[j] + t2j * drho2ds2 +
+                   dt3ds2 * d_rho3[j] + t3j * drho3ds2) -
+              d_dgamma3[j] * (shpj[0] * dt1ds2 + shpj[1] * dt2ds2 + shpj[2] * dt3ds2);
         }
 
         // Compute derivatives of energy wrt rij, sij and rij[3]
@@ -456,8 +481,8 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
         force = dUdrij * recip + dUdsij * d_dscrfcn[fnoffset + jn];
         for (m = 0; m < 3; m++) {
           forcem = delij[m] * force + dUdrijm[m];
-          a_f(i,m) += forcem;
-          a_f(j,m) -= forcem;
+          a_f(i, m) += forcem;
+          a_f(j, m) -= forcem;
         }
 
         // Tabulate per-atom virial as symmetrized stress tensor
@@ -474,33 +499,32 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
           v[5] = -0.25 * (delij[1] * fi[2] + delij[2] * fi[1]);
 
           if (vflag_global)
-            for (m = 0; m < 6; m++)
-              ev.v[m] += 2.0*v[m];
+            for (m = 0; m < 6; m++) ev.v[m] += 2.0 * v[m];
 
           if (vflag_atom) {
             for (m = 0; m < 6; m++) {
-              a_vatom(i,m) += v[m];
-              a_vatom(j,m) += v[m];
+              a_vatom(i, m) += v[m];
+              a_vatom(j, m) += v[m];
             }
           }
         }
 
         // Now compute forces on other atoms k due to change in sij
 
-        if (iszero_kk(sij) || isone_kk(sij)) continue; //: cont jn loop
+        if (iszero_kk(sij) || isone_kk(sij)) continue;    //: cont jn loop
 
         double dxik(0), dyik(0), dzik(0);
         double dxjk(0), dyjk(0), dzjk(0);
 
         for (kn = 0; kn < d_numneigh_full[i]; kn++) {
-          k = d_neighbors_full(i,kn);
+          k = d_neighbors_full(i, kn);
           eltk = d_map[type[k]];
           if (k != j && eltk >= 0) {
             double xik, xjk, cikj, sikj, dfc, a;
             double dCikj1, dCikj2;
             double delc, rik2, rjk2;
 
-            sij = d_scrfcn[jn+fnoffset] * d_fcpair[jn+fnoffset];
+            sij = d_scrfcn[jn + fnoffset] * d_fcpair[jn + fnoffset];
             const double Cmax = Cmax_meam[elti][eltj][eltk];
             const double Cmin = Cmin_meam[elti][eltj][eltk];
 
@@ -509,14 +533,14 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
             if (!iszero_kk(sij) && !isone_kk(sij)) {
               const double rbound = rij2 * ebound_meam[elti][eltj];
               delc = Cmax - Cmin;
-              dxjk = x(k,0) - x(j,0);
-              dyjk = x(k,1) - x(j,1);
-              dzjk = x(k,2) - x(j,2);
+              dxjk = x(k, 0) - x(j, 0);
+              dyjk = x(k, 1) - x(j, 1);
+              dzjk = x(k, 2) - x(j, 2);
               rjk2 = dxjk * dxjk + dyjk * dyjk + dzjk * dzjk;
               if (rjk2 <= rbound) {
-                dxik = x(k,0) - x(i,0);
-                dyik = x(k,1) - x(i,1);
-                dzik = x(k,2) - x(i,2);
+                dxik = x(k, 0) - x(i, 0);
+                dyik = x(k, 1) - x(i, 1);
+                dzik = x(k, 2) - x(i, 2);
                 rik2 = dxik * dxik + dyik * dyik + dzik * dzik;
                 if (rik2 <= rbound) {
                   xik = rik2 / rij2;
@@ -541,15 +565,15 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
               force1 = dUdsij * dsij1;
               force2 = dUdsij * dsij2;
 
-              a_f(i,0) += force1 * dxik;
-              a_f(i,1) += force1 * dyik;
-              a_f(i,2) += force1 * dzik;
-              a_f(j,0) += force2 * dxjk;
-              a_f(j,1) += force2 * dyjk;
-              a_f(j,2) += force2 * dzjk;
-              a_f(k,0) -= force1 * dxik + force2 * dxjk;
-              a_f(k,1) -= force1 * dyik + force2 * dyjk;
-              a_f(k,2) -= force1 * dzik + force2 * dzjk;
+              a_f(i, 0) += force1 * dxik;
+              a_f(i, 1) += force1 * dyik;
+              a_f(i, 2) += force1 * dzik;
+              a_f(j, 0) += force2 * dxjk;
+              a_f(j, 1) += force2 * dyjk;
+              a_f(j, 2) += force2 * dzjk;
+              a_f(k, 0) -= force1 * dxik + force2 * dxjk;
+              a_f(k, 1) -= force1 * dyik + force2 * dyjk;
+              a_f(k, 2) -= force1 * dzik + force2 * dzjk;
 
               // Tabulate per-atom virial as symmetrized stress tensor
 
@@ -568,14 +592,13 @@ MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>, const int &ii, EV_FL
                 v[5] = -sixth * (dyik * fi[2] + dyjk * fj[2] + dzik * fi[1] + dzjk * fj[1]);
 
                 if (vflag_global)
-                  for (m = 0; m < 6; m++)
-                    ev.v[m] += 3.0*v[m];
+                  for (m = 0; m < 6; m++) ev.v[m] += 3.0 * v[m];
 
                 if (vflag_atom) {
                   for (m = 0; m < 6; m++) {
-                    a_vatom(i,m) += v[m];
-                    a_vatom(j,m) += v[m];
-                    a_vatom(k,m) += v[m];
+                    a_vatom(i, m) += v[m];
+                    a_vatom(j, m) += v[m];
+                    a_vatom(k, m) += v[m];
                   }
                 }
               }
diff --git a/src/KOKKOS/meam_kokkos.h b/src/KOKKOS/meam_kokkos.h
index 74f815e912..1f289d6a4f 100644
--- a/src/KOKKOS/meam_kokkos.h
+++ b/src/KOKKOS/meam_kokkos.h
@@ -14,47 +14,43 @@
 #ifndef LMP_MEAMKOKKOS_H
 #define LMP_MEAMKOKKOS_H
 
+#include "kokkos.h"
 #include "meam.h"
 #include "memory_kokkos.h"
 #include "neigh_request.h"
 #include "neighbor_kokkos.h"
-#include "kokkos.h"
 #include <cmath>
 #include <cstdlib>
 
 namespace LAMMPS_NS {
 
-struct TagMEAMDensFinal{};
-template<int NEIGHFLAG>
-struct TagMEAMDensInit{};
-struct TagMEAMZero{};
-template<int NEIGHFLAG>
-struct TagMEAMForce{};
+struct TagMEAMDensFinal {};
+template <int NEIGHFLAG> struct TagMEAMDensInit {
+};
+struct TagMEAMZero {};
+template <int NEIGHFLAG> struct TagMEAMForce {
+};
 
-template<class DeviceType>
-class MEAMKokkos : public MEAM
-{
+template <class DeviceType> class MEAMKokkos : public MEAM {
  public:
   typedef ArrayTypes<DeviceType> AT;
   typedef EV_FLOAT value_type;
-  MEAMKokkos(Memory* mem);
+  MEAMKokkos(Memory *mem);
   ~MEAMKokkos() override;
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagMEAMDensFinal, const int&, EV_FLOAT&) const;
+  void operator()(TagMEAMDensFinal, const int &, EV_FLOAT &) const;
 
-  template<int NEIGHFLAG>
-  KOKKOS_INLINE_FUNCTION
-  void operator()(TagMEAMDensInit<NEIGHFLAG>, const int&) const;
+  template <int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION void operator()(TagMEAMDensInit<NEIGHFLAG>, const int &) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagMEAMZero, const int&) const;
+  void operator()(TagMEAMZero, const int &) const;
+
+  template <int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION void operator()(TagMEAMForce<NEIGHFLAG>, const int &, EV_FLOAT &) const;
 
-  template<int NEIGHFLAG>
-  KOKKOS_INLINE_FUNCTION
-  void operator()(TagMEAMForce<NEIGHFLAG>, const int&, EV_FLOAT&) const;
  private:
-
   // parameters to meam_dens_init
 
   int ntype, nlocal;
@@ -79,48 +75,51 @@ class MEAMKokkos : public MEAM
 
  public:
   void meam_dens_setup(int, int, int) override;
-  void meam_setup_done(double*) override;
-  void meam_dens_init(int, int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array,
-                      typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_int_1d,
-                      typename AT::t_neighbors_2d, typename AT::t_neighbors_2d, typename AT::t_int_1d,
-                      int, int);
-  void meam_dens_final(int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d,
-                       int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_int_2d, int&, EV_FLOAT&);
-  void meam_force(int, int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d,
-                  int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array, typename AT::t_int_1d,
-                  typename AT::t_int_1d, typename AT::t_f_array, typename ArrayTypes<DeviceType>::t_virial_array,
-                  typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_neighbors_2d, typename AT::t_neighbors_2d,
-                  int, int, EV_FLOAT&);
-  template<int NEIGHFLAG>
-  KOKKOS_INLINE_FUNCTION
-  void getscreen(int, int, typename AT::t_x_array, typename AT::t_int_1d,
-                 typename AT::t_int_1d, int, typename AT::t_int_1d, typename AT::t_int_1d) const;
-  template<int NEIGHFLAG>
-  KOKKOS_INLINE_FUNCTION
-  void calc_rho1(int, int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array, typename AT::t_int_1d, int) const;
+  void meam_setup_done(double *) override;
+  void meam_dens_init(int, int, typename AT::t_int_1d, typename AT::t_int_1d,
+                      typename AT::t_x_array, typename AT::t_int_1d, typename AT::t_int_1d,
+                      typename AT::t_int_1d, typename AT::t_neighbors_2d,
+                      typename AT::t_neighbors_2d, typename AT::t_int_1d, int, int);
+  void meam_dens_final(int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d, int,
+                       typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_int_2d, int &,
+                       EV_FLOAT &);
+  void meam_force(int, int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d, int,
+                  typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array,
+                  typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_f_array,
+                  typename ArrayTypes<DeviceType>::t_virial_array, typename AT::t_int_1d,
+                  typename AT::t_int_1d, typename AT::t_neighbors_2d, typename AT::t_neighbors_2d,
+                  int, int, EV_FLOAT &);
+  template <int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION void getscreen(int, int, typename AT::t_x_array, typename AT::t_int_1d,
+                                        typename AT::t_int_1d, int, typename AT::t_int_1d,
+                                        typename AT::t_int_1d) const;
+  template <int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION void calc_rho1(int, int, typename AT::t_int_1d, typename AT::t_int_1d,
+                                        typename AT::t_x_array, typename AT::t_int_1d, int) const;
   KOKKOS_INLINE_FUNCTION
   double fcut(const double xi) const;
   KOKKOS_INLINE_FUNCTION
-  double dfcut(const double xi, double& dfc) const;
+  double dfcut(const double xi, double &dfc) const;
   KOKKOS_INLINE_FUNCTION
   double dCfunc(const double, const double, const double) const;
   KOKKOS_INLINE_FUNCTION
-  void dCfunc2(const double, const double, const double, double&, double&) const;
+  void dCfunc2(const double, const double, const double, double &, double &) const;
   KOKKOS_INLINE_FUNCTION
-  double G_gam(const double, const int, int&) const;
+  double G_gam(const double, const int, int &) const;
   KOKKOS_INLINE_FUNCTION
-  double dG_gam(const double, const int, double&) const;
+  double dG_gam(const double, const int, double &) const;
   KOKKOS_INLINE_FUNCTION
   double zbl(const double, const int, const int) const;
   KOKKOS_INLINE_FUNCTION
-  double embedding(const double, const double, const double, double&) const;
+  double embedding(const double, const double, const double, double &) const;
   KOKKOS_INLINE_FUNCTION
-  double erose(const double, const double, const double, const double, const double, const double, const int) const;
+  double erose(const double, const double, const double, const double, const double, const double,
+               const int) const;
   KOKKOS_INLINE_FUNCTION
-  void get_shpfcn(const lattice_t latt, const double sthe, const double cthe,
-                  double (&s)[3]) const;
+  void get_shpfcn(const lattice_t latt, const double sthe, const double cthe, double (&s)[3]) const;
   KOKKOS_INLINE_FUNCTION
   int get_Zij(const lattice_t) const;
+
  public:
   DAT::tdual_ffloat_1d k_rho, k_rho0, k_rho1, k_rho2, k_rho3, k_frhop;
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_rho, d_rho0, d_rho1, d_rho2, d_rho3, d_frhop;
@@ -129,9 +128,11 @@ class MEAMKokkos : public MEAM
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_gamma, d_dgamma1, d_dgamma2, d_dgamma3, d_arho2b;
   HAT::t_ffloat_1d h_gamma, h_dgamma1, h_dgamma2, h_dgamma3, h_arho2b;
   DAT::tdual_ffloat_2d k_arho1, k_arho2, k_arho3, k_arho3b, k_t_ave, k_tsq_ave;
-  typename ArrayTypes<DeviceType>::t_ffloat_2d d_arho1, d_arho2, d_arho3, d_arho3b, d_t_ave, d_tsq_ave;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_arho1, d_arho2, d_arho3, d_arho3b, d_t_ave,
+      d_tsq_ave;
   HAT::t_ffloat_2d h_arho1, h_arho2, h_arho3, h_arho3b, h_t_ave, h_tsq_ave;
-  typename ArrayTypes<DeviceType>::t_ffloat_2d d_phir, d_phirar, d_phirar1, d_phirar2, d_phirar3, d_phirar4, d_phirar5, d_phirar6;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_phir, d_phirar, d_phirar1, d_phirar2, d_phirar3,
+      d_phirar4, d_phirar5, d_phirar6;
   DAT::tdual_ffloat_1d k_scrfcn, k_dscrfcn, k_fcpair;
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_scrfcn, d_dscrfcn, d_fcpair;
   HAT::t_ffloat_1d h_scrfcn, h_dscrfcn, h_fcpair;
@@ -140,56 +141,84 @@ class MEAMKokkos : public MEAM
   int need_dup;
   using KKDeviceType = typename KKDevice<DeviceType>::value;
 
-  template<typename DataType, typename Layout>
-  using DupScatterView = KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterDuplicated>;
+  template <typename DataType, typename Layout>
+  using DupScatterView =
+      KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterDuplicated>;
 
-  template<typename DataType, typename Layout>
-  using NonDupScatterView = KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterNonDuplicated>;
+  template <typename DataType, typename Layout>
+  using NonDupScatterView =
+      KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterNonDuplicated>;
 
-  DupScatterView<typename decltype(d_rho0)::data_type, typename decltype(d_rho0)::array_layout> dup_rho0;
-  NonDupScatterView<typename decltype(d_rho0)::data_type, typename decltype(d_rho0)::array_layout> ndup_rho0;
-  DupScatterView<typename decltype(d_arho2b)::data_type, typename decltype(d_arho2b)::array_layout> dup_arho2b;
-  NonDupScatterView<typename decltype(d_arho2b)::data_type, typename decltype(d_arho2b)::array_layout> ndup_arho2b;
-  DupScatterView<typename decltype(d_arho1)::data_type, typename decltype(d_arho1)::array_layout> dup_arho1;
-  NonDupScatterView<typename decltype(d_arho1)::data_type, typename decltype(d_arho1)::array_layout> ndup_arho1;
-  DupScatterView<typename decltype(d_arho2)::data_type, typename decltype(d_arho2)::array_layout> dup_arho2;
-  NonDupScatterView<typename decltype(d_arho2)::data_type, typename decltype(d_arho2)::array_layout> ndup_arho2;
-  DupScatterView<typename decltype(d_arho3)::data_type, typename decltype(d_arho3)::array_layout> dup_arho3;
-  NonDupScatterView<typename decltype(d_arho3)::data_type, typename decltype(d_arho3)::array_layout> ndup_arho3;
-  DupScatterView<typename decltype(d_arho3b)::data_type, typename decltype(d_arho3b)::array_layout> dup_arho3b;
-  NonDupScatterView<typename decltype(d_arho3b)::data_type, typename decltype(d_arho3b)::array_layout> ndup_arho3b;
-  DupScatterView<typename decltype(d_t_ave)::data_type, typename decltype(d_t_ave)::array_layout> dup_t_ave;
-  NonDupScatterView<typename decltype(d_t_ave)::data_type, typename decltype(d_t_ave)::array_layout> ndup_t_ave;
-  DupScatterView<typename decltype(d_tsq_ave)::data_type, typename decltype(d_tsq_ave)::array_layout> dup_tsq_ave;
-  NonDupScatterView<typename decltype(d_tsq_ave)::data_type, typename decltype(d_tsq_ave)::array_layout> ndup_tsq_ave;
+  DupScatterView<typename decltype(d_rho0)::data_type, typename decltype(d_rho0)::array_layout>
+      dup_rho0;
+  NonDupScatterView<typename decltype(d_rho0)::data_type, typename decltype(d_rho0)::array_layout>
+      ndup_rho0;
+  DupScatterView<typename decltype(d_arho2b)::data_type, typename decltype(d_arho2b)::array_layout>
+      dup_arho2b;
+  NonDupScatterView<typename decltype(d_arho2b)::data_type,
+                    typename decltype(d_arho2b)::array_layout>
+      ndup_arho2b;
+  DupScatterView<typename decltype(d_arho1)::data_type, typename decltype(d_arho1)::array_layout>
+      dup_arho1;
+  NonDupScatterView<typename decltype(d_arho1)::data_type, typename decltype(d_arho1)::array_layout>
+      ndup_arho1;
+  DupScatterView<typename decltype(d_arho2)::data_type, typename decltype(d_arho2)::array_layout>
+      dup_arho2;
+  NonDupScatterView<typename decltype(d_arho2)::data_type, typename decltype(d_arho2)::array_layout>
+      ndup_arho2;
+  DupScatterView<typename decltype(d_arho3)::data_type, typename decltype(d_arho3)::array_layout>
+      dup_arho3;
+  NonDupScatterView<typename decltype(d_arho3)::data_type, typename decltype(d_arho3)::array_layout>
+      ndup_arho3;
+  DupScatterView<typename decltype(d_arho3b)::data_type, typename decltype(d_arho3b)::array_layout>
+      dup_arho3b;
+  NonDupScatterView<typename decltype(d_arho3b)::data_type,
+                    typename decltype(d_arho3b)::array_layout>
+      ndup_arho3b;
+  DupScatterView<typename decltype(d_t_ave)::data_type, typename decltype(d_t_ave)::array_layout>
+      dup_t_ave;
+  NonDupScatterView<typename decltype(d_t_ave)::data_type, typename decltype(d_t_ave)::array_layout>
+      ndup_t_ave;
+  DupScatterView<typename decltype(d_tsq_ave)::data_type,
+                 typename decltype(d_tsq_ave)::array_layout>
+      dup_tsq_ave;
+  NonDupScatterView<typename decltype(d_tsq_ave)::data_type,
+                    typename decltype(d_tsq_ave)::array_layout>
+      ndup_tsq_ave;
   DupScatterView<typename decltype(f)::data_type, typename decltype(f)::array_layout> dup_f;
   NonDupScatterView<typename decltype(f)::data_type, typename decltype(f)::array_layout> ndup_f;
-  DupScatterView<typename decltype(d_eatom)::data_type, typename decltype(d_eatom)::array_layout> dup_eatom;
-  NonDupScatterView<typename decltype(d_eatom)::data_type, typename decltype(d_eatom)::array_layout> ndup_eatom;
-  DupScatterView<typename decltype(d_vatom)::data_type, typename decltype(d_vatom)::array_layout> dup_vatom;
-  NonDupScatterView<typename decltype(d_vatom)::data_type, typename decltype(d_vatom)::array_layout> ndup_vatom;
+  DupScatterView<typename decltype(d_eatom)::data_type, typename decltype(d_eatom)::array_layout>
+      dup_eatom;
+  NonDupScatterView<typename decltype(d_eatom)::data_type, typename decltype(d_eatom)::array_layout>
+      ndup_eatom;
+  DupScatterView<typename decltype(d_vatom)::data_type, typename decltype(d_vatom)::array_layout>
+      dup_vatom;
+  NonDupScatterView<typename decltype(d_vatom)::data_type, typename decltype(d_vatom)::array_layout>
+      ndup_vatom;
 };
 
 KOKKOS_INLINE_FUNCTION
-static bool iszero_kk(const double f) {
+static bool iszero_kk(const double f)
+{
   return fabs(f) < 1e-20;
 }
 
 KOKKOS_INLINE_FUNCTION
-static bool isone_kk(const double f) {
-  return fabs(f-1.0) < 1e-20;
+static bool isone_kk(const double f)
+{
+  return fabs(f - 1.0) < 1e-20;
 }
 
 KOKKOS_INLINE_FUNCTION
-static double fdiv_zero_kk(const double n, const double d) {
-  if (iszero_kk(d))
-    return 0.0;
+static double fdiv_zero_kk(const double n, const double d)
+{
+  if (iszero_kk(d)) return 0.0;
   return n / d;
 }
 
 // Functions we need for compat
 
-}
+}    // namespace LAMMPS_NS
 #include "meam_impl_kokkos.h"
 
 #endif

From ae26b489dd63a71f0d0eca276f6ccf3bf5fe1aaf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Jul 2022 21:25:57 -0400
Subject: [PATCH 508/585] fix typo

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

diff --git a/src/KOKKOS/meam_dens_final_kokkos.h b/src/KOKKOS/meam_dens_final_kokkos.h
index 5d1c9926b7..a3b95e837d 100644
--- a/src/KOKKOS/meam_dens_final_kokkos.h
+++ b/src/KOKKOS/meam_dens_final_kokkos.h
@@ -40,7 +40,7 @@ MEAMKokkos<DeviceType>::meam_dens_final(int nlocal, int eflag_either, int eflag_
 
   copymode = 1;
   Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMDensFinal>(0,nlocal),*this,ev);
-  ev_all.evdwl =+ ev.evdwl;
+  ev_all.evdwl += ev.evdwl;
   copymode = 0;
 
   auto h_errorflag = Kokkos::create_mirror_view_and_copy(LMPHostType(),d_errorflag);

From b81df6a72005f948bcf7af165344e17bb8067943 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Jul 2022 21:26:06 -0400
Subject: [PATCH 509/585] silence compiler warnings

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

diff --git a/src/KOKKOS/pair_meam_kokkos.cpp b/src/KOKKOS/pair_meam_kokkos.cpp
index 47e5ab8f96..c0f18a2969 100644
--- a/src/KOKKOS/pair_meam_kokkos.cpp
+++ b/src/KOKKOS/pair_meam_kokkos.cpp
@@ -308,7 +308,7 @@ void PairMEAMKokkos<DeviceType>::init_style()
 
 template<class DeviceType>
 int PairMEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf,
-                                int pbc_flag, int *pbc)
+                                int /*pbc_flag*/, int * /*pbc*/)
 {
   d_sendlist = k_sendlist.view<DeviceType>();
   iswap = iswap_in;

From e98af882422074770d696c0fa14e389da3ce6fa4 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 1 Jul 2022 20:56:11 -0600
Subject: [PATCH 510/585] Clean up unnecessary code.

---
 examples/snap/compute_snap_dgrad.py |   2 +-
 src/ML-SNAP/compute_snap.cpp        | 447 ++++++----------------------
 src/ML-SNAP/compute_snap.h          |   9 +-
 3 files changed, 95 insertions(+), 363 deletions(-)

diff --git a/examples/snap/compute_snap_dgrad.py b/examples/snap/compute_snap_dgrad.py
index 95f2e1fa55..0919af8598 100644
--- a/examples/snap/compute_snap_dgrad.py
+++ b/examples/snap/compute_snap_dgrad.py
@@ -6,7 +6,7 @@ Purpose: Demonstrate extraction of descriptor gradient (dB/dR) array from comput
 Serial syntax:
     python compute_snap_dgrad.py
 Parallel syntax:
-    mpirun -np 2 python compute_snap_dgrad.py
+    mpirun -np 4 python compute_snap_dgrad.py
 """
 
 from __future__ import print_function
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 52c1b32fbc..25c5c488fa 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -208,7 +208,11 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   if (bikflag) bik_rows = natoms;
   dgrad_rows = ndims_force*natoms;
   size_array_rows = bik_rows+dgrad_rows + ndims_virial;
-  if (dgradflag) size_array_cols = nperdim + 3;
+  if (dgradflag){
+    size_array_rows = bik_rows + 3*natoms*natoms + 1;
+    size_array_cols = nperdim + 3;
+    error->warning(FLERR,"dgradflag=1 creates a N^2 array, beware of large systems.");
+  }
   else size_array_cols = nperdim*atom->ntypes + 1;
   lastcol = size_array_cols-1;
 
@@ -236,13 +240,7 @@ ComputeSnap::~ComputeSnap()
     memory->destroy(sinnerelem);
     memory->destroy(dinnerelem);
   }
-  if (dgradflag){
-    memory->destroy(dgrad);
-    memory->destroy(nneighs);
-    memory->destroy(neighsum);
-    memory->destroy(icounter);
-    memory->destroy(dbiri);
-  }
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -306,9 +304,6 @@ void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
 void ComputeSnap::compute_array()
 {
 
-  if (dgradflag) get_dgrad_length();
-  //  if (dgradflag) get_dgrad_length2();
-
   int ntotal = atom->nlocal + atom->nghost;
 
   invoked_array = update->ntimestep;
@@ -448,195 +443,130 @@ void ComputeSnap::compute_array()
       for (int jj = 0; jj < ninside; jj++) {
         const int j = snaptr->inside[jj];
 
-        if (dgradflag){
-          dgrad_row_indx = 3*neighsum[atom->tag[j]-1] + 3*icounter[atom->tag[j]-1] ;
-          icounter[atom->tag[j]-1] += 1;
-        }
-
         snaptr->compute_duidrj(jj);
         snaptr->compute_dbidrj();
 
         // accumulate dBi/dRi, -dBi/dRj
 
-	if (!dgradflag) {
+	      if (!dgradflag) {
 
-	  double *snadi = snap_peratom[i]+typeoffset_local;
-	  double *snadj = snap_peratom[j]+typeoffset_local;
+	         double *snadi = snap_peratom[i]+typeoffset_local;
+	         double *snadj = snap_peratom[j]+typeoffset_local;
 
-	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
-	    snadi[icoeff] += snaptr->dblist[icoeff][0];
-	    snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
-	    snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
+	           snadi[icoeff] += snaptr->dblist[icoeff][0];
+	           snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
+	           snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
 
-	    snadj[icoeff] -= snaptr->dblist[icoeff][0];
-	    snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
-	    snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
-	  }
+	           snadj[icoeff] -= snaptr->dblist[icoeff][0];
+	           snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
+	           snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
+	         }
 
-	  if (quadraticflag) {
-	    const int quadraticoffset = ncoeff;
-	    snadi += quadraticoffset;
-	    snadj += quadraticoffset;
-	    int ncount = 0;
-	    for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-	      double bi = snaptr->blist[icoeff];
-	      double bix = snaptr->dblist[icoeff][0];
-	      double biy = snaptr->dblist[icoeff][1];
-	      double biz = snaptr->dblist[icoeff][2];
+	         if (quadraticflag) {
+	           const int quadraticoffset = ncoeff;
+	           snadi += quadraticoffset;
+	           snadj += quadraticoffset;
+	           int ncount = 0;
+	           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	             double bi = snaptr->blist[icoeff];
+	             double bix = snaptr->dblist[icoeff][0];
+	             double biy = snaptr->dblist[icoeff][1];
+	             double biz = snaptr->dblist[icoeff][2];
 
-	      // diagonal elements of quadratic matrix
+	             // diagonal elements of quadratic matrix
 
-	      double dbxtmp = bi*bix;
-	      double dbytmp = bi*biy;
-	      double dbztmp = bi*biz;
+	             double dbxtmp = bi*bix;
+	             double dbytmp = bi*biy;
+	             double dbztmp = bi*biz;
 
-	      snadi[ncount] +=         dbxtmp;
-	      snadi[ncount+yoffset] += dbytmp;
-	      snadi[ncount+zoffset] += dbztmp;
-	      snadj[ncount] -=         dbxtmp;
-	      snadj[ncount+yoffset] -= dbytmp;
-	      snadj[ncount+zoffset] -= dbztmp;
+	             snadi[ncount] +=         dbxtmp;
+	             snadi[ncount+yoffset] += dbytmp;
+	             snadi[ncount+zoffset] += dbztmp;
+	             snadj[ncount] -=         dbxtmp;
+	             snadj[ncount+yoffset] -= dbytmp;
+	             snadj[ncount+zoffset] -= dbztmp;
 
-	      ncount++;
+	             ncount++;
 
-	      // upper-triangular elements of quadratic matrix
+	             // upper-triangular elements of quadratic matrix
 
-	      for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-		double dbxtmp = bi*snaptr->dblist[jcoeff][0]
-		  + bix*snaptr->blist[jcoeff];
-		double dbytmp = bi*snaptr->dblist[jcoeff][1]
-		  + biy*snaptr->blist[jcoeff];
-		double dbztmp = bi*snaptr->dblist[jcoeff][2]
-		  + biz*snaptr->blist[jcoeff];
+	             for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+		             double dbxtmp = bi*snaptr->dblist[jcoeff][0]
+		                           + bix*snaptr->blist[jcoeff];
+		             double dbytmp = bi*snaptr->dblist[jcoeff][1]
+		                           + biy*snaptr->blist[jcoeff];
+		             double dbztmp = bi*snaptr->dblist[jcoeff][2]
+		                           + biz*snaptr->blist[jcoeff];
 
-		snadi[ncount] +=         dbxtmp;
-		snadi[ncount+yoffset] += dbytmp;
-		snadi[ncount+zoffset] += dbztmp;
-		snadj[ncount] -=         dbxtmp;
-		snadj[ncount+yoffset] -= dbytmp;
-		snadj[ncount+zoffset] -= dbztmp;
+		             snadi[ncount] +=         dbxtmp;
+		             snadi[ncount+yoffset] += dbytmp;
+		             snadi[ncount+zoffset] += dbztmp;
+		             snadj[ncount] -=         dbxtmp;
+		             snadj[ncount+yoffset] -= dbytmp;
+		             snadj[ncount+zoffset] -= dbztmp;
 
-		ncount++;
-	      }
+		             ncount++;
+	             }
+	           }
+	         }
+	       } else {
 
-	    }
+	         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
-	  }
+             // add to snap array for this proc
 
-	} else {
+             // dBi/dRj
 
-	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
+             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
+             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
 
-	    // sign convention same as compute snad
-      /*
-	    dgrad[dgrad_row_indx+0][icoeff] = -snaptr->dblist[icoeff][0];
-	    dgrad[dgrad_row_indx+1][icoeff] = -snaptr->dblist[icoeff][1];
-	    dgrad[dgrad_row_indx+2][icoeff] = -snaptr->dblist[icoeff][2];
+             // dBi/dRi
 
-	    // accumulate dBi/dRi = sum (-dBi/dRj) for neighbors j of if i
+             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
+             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
+             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
+	         }
 
-	    dbiri[3*(atom->tag[i]-1)+0][icoeff] += snaptr->dblist[icoeff][0];
-	    dbiri[3*(atom->tag[i]-1)+1][icoeff] += snaptr->dblist[icoeff][1];
-	    dbiri[3*(atom->tag[i]-1)+2][icoeff] += snaptr->dblist[icoeff][2];
-      */
+	       }
 
-      // add to snap array for this proc
-      // dBi/dRj
-      snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
-      snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
-      snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
-      // dBi/dRi
-      snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
-      snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
-      snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
-	  }
-
-    /*
-	  dgrad[dgrad_row_indx+0][ncoeff] = atom->tag[i]-1;
-	  dgrad[dgrad_row_indx+0][ncoeff+1] = atom->tag[j]-1;
-	  dgrad[dgrad_row_indx+0][ncoeff+2] = 0;
-	  dgrad[dgrad_row_indx+1][ncoeff] = atom->tag[i]-1;
-	  dgrad[dgrad_row_indx+1][ncoeff+1] = atom->tag[j]-1;
-	  dgrad[dgrad_row_indx+1][ncoeff+2] = 1;
-	  dgrad[dgrad_row_indx+2][ncoeff] = atom->tag[i]-1;
-	  dgrad[dgrad_row_indx+2][ncoeff+1] = atom->tag[j]-1;
-	  dgrad[dgrad_row_indx+2][ncoeff+2] = 2;
-
-	  dbiri[3*(atom->tag[i]-1)+0][ncoeff] = atom->tag[i]-1;
-	  dbiri[3*(atom->tag[i]-1)+0][ncoeff+1] = atom->tag[i]-1;
-	  dbiri[3*(atom->tag[i]-1)+0][ncoeff+2] = 0;
-
-	  dbiri[3*(atom->tag[i]-1)+1][ncoeff] = atom->tag[i]-1;
-	  dbiri[3*(atom->tag[i]-1)+1][ncoeff+1] = atom->tag[i]-1;
-	  dbiri[3*(atom->tag[i]-1)+1][ncoeff+2] = 1;
-
-	  dbiri[3*(atom->tag[i]-1)+2][ncoeff] = atom->tag[i]-1;
-	  dbiri[3*(atom->tag[i]-1)+2][ncoeff+1] = atom->tag[i]-1;
-	  dbiri[3*(atom->tag[i]-1)+2][ncoeff+2] = 2;
-    */
-
-    // add to snap array for this proc
-    // dBi/dRj tags
-    /*
-    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
-    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = atom->tag[j]-1;
-    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
-    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
-    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = atom->tag[j]-1;
-    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
-    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
-    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = atom->tag[j]-1;
-    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
-    */
-
-    // dBi/dRi tags
-    /*
-    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
-    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = atom->tag[i]-1;
-    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
-    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
-    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = atom->tag[i]-1;
-    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
-    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
-    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = atom->tag[i]-1;
-    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
-    */
-
-	}
-} // loop over jj inside
+      } // loop over jj inside
 
       // accumulate Bi
 
       if (!dgradflag) {
 
-	// linear contributions
+	      // linear contributions
 
         int k = typeoffset_global;
         for (int icoeff = 0; icoeff < ncoeff; icoeff++)
           snap[irow][k++] += snaptr->blist[icoeff];
 
-	// quadratic contributions
+	      // quadratic contributions
 
-	if (quadraticflag) {
-	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-	    double bveci = snaptr->blist[icoeff];
-	    snap[irow][k++] += 0.5*bveci*bveci;
-	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-	      double bvecj = snaptr->blist[jcoeff];
-	      snap[irow][k++] += bveci*bvecj;
-	    }
-	  }
-	}
+	      if (quadraticflag) {
+  	      for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+  	        double bveci = snaptr->blist[icoeff];
+  	        snap[irow][k++] += 0.5*bveci*bveci;
+  	        for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+  	          double bvecj = snaptr->blist[jcoeff];
+  	          snap[irow][k++] += bveci*bvecj;
+  	        }
+  	      }
+	      }
 
       } else {
-        int k = 3;
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-          snap[irow][k++] += snaptr->blist[icoeff];
-	numneigh_sum += ninside;
-      }
-    }
-  }
+          int k = 3;
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+            snap[irow][k++] += snaptr->blist[icoeff];
+  	      numneigh_sum += ninside;
+        }
+
+    } // if (mask[i] & groupbit)
+
+  } // for (int ii = 0; ii < inum; ii++) {
 
   // accumulate bispectrum force contributions to global array
 
@@ -657,8 +587,6 @@ void ComputeSnap::compute_array()
       }
     }
 
-  } else {
-
   }
 
  // accumulate forces to global array
@@ -702,9 +630,8 @@ void ComputeSnap::compute_array()
 
   } else {
 
-    // Assign reference energy right after the dgrad rows, first column.
-    // Add 3N for the dBi/dRi rows.
-    //int irow = bik_rows + dgrad_rows + 3*natoms;
+    // assign reference energy right after the dgrad rows, first column
+
     int irow = bik_rows + 3*natoms*natoms;
     double reference_energy = c_pe->compute_scalar();
     snapall[irow][0] = reference_energy;
@@ -766,194 +693,6 @@ void ComputeSnap::dbdotr_compute()
     }
 }
 
-/* ----------------------------------------------------------------------
-   compute dgrad length
-------------------------------------------------------------------------- */
-
-void ComputeSnap::get_dgrad_length()
-{
-
-  rank = universe->me; // for MPI debugging
-
-  memory->destroy(snap);
-  memory->destroy(snapall);
-
-  // invoke full neighbor list
-
-  neighbor->build_one(list);
-  dgrad_rows = 0;
-  const int inum = list->inum;
-  const int* const ilist = list->ilist;
-  const int* const numneigh = list->numneigh;
-  int** const firstneigh = list->firstneigh;
-  int * const type = atom->type;
-  const int* const mask = atom->mask;
-  double** const x = atom->x;
-
-  memory->create(neighsum, natoms, "snap:neighsum");
-  memory->create(nneighs, natoms, "snap:nneighs");
-  memory->create(icounter, natoms, "snap:icounter");
-  memory->create(dbiri, 3*natoms,ncoeff+3, "snap:dbiri");
-  //if (atom->nlocal != natoms)
-  //  error->all(FLERR,"Compute snap dgradflag=1 does not support parallelism yet.");
-
-  for (int ii = 0; ii < 3 * natoms; ii++)
-    for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-      dbiri[ii][icoeff] = 0.0;
-
-  for (int ii = 0; ii < inum; ii++) {
-    const int i = ilist[ii];
-    if (mask[i] & groupbit) {
-      icounter[i] = 0;
-      nneighs[i] = 0;
-      const double xtmp = x[i][0];
-      const double ytmp = x[i][1];
-      const double ztmp = x[i][2];
-      const int itype = type[i];
-      const int* const jlist = firstneigh[i];
-      const int jnum = numneigh[i];
-      for (int jj = 0; jj < jnum; jj++) {
-        int j = jlist[jj];
-        j &= NEIGHMASK;
-
-        const double delx = x[j][0] - xtmp;
-        const double dely = x[j][1] - ytmp;
-        const double delz = x[j][2] - ztmp;
-        const double rsq = delx * delx + dely * dely + delz * delz;
-        int jtype = type[j];
-
-        if (rsq < cutsq[itype][jtype] && rsq>1e-20) {
-          dgrad_rows++;
-          nneighs[i]++;
-        }
-      }
-    }
-  }
-
-  dgrad_rows *= ndims_force;
-
-  neighsum[0] = 0;
-  for (int ii = 1; ii < inum; ii++) {
-    const int i = ilist[ii];
-    if (mask[i] & groupbit)
-      neighsum[i] = neighsum[i-1] + nneighs[i-1];
-  }
-
-  memory->create(dgrad, dgrad_rows, ncoeff+3, "snap:dgrad");
-  for (int i = 0; i < dgrad_rows; i++)
-    for (int j = 0; j < ncoeff+3; j++)
-      dgrad[i][j] = 0.0;
-
-  // set size array rows which now depends on dgrad_rows.
-
-  //size_array_rows = bik_rows + dgrad_rows + 3*atom->nlocal + 1; // Add 3*N for dBi/dRi. and add 1 for reference energy
-  size_array_rows = bik_rows + 3*natoms*natoms + 1;
-  //printf("----- dgrad_rows, 3*natoms*natoms: %d %d\n", dgrad_rows, 3*natoms*natoms);
-
-  memory->create(snap,size_array_rows,size_array_cols, "snap:snap");
-  memory->create(snapall,size_array_rows,size_array_cols, "snap:snapall");
-  array = snapall;
-
-}
-
-/* ----------------------------------------------------------------------
-   compute dgrad length
-------------------------------------------------------------------------- */
-
-void ComputeSnap::get_dgrad_length2()
-{
-  memory->destroy(snap);
-  memory->destroy(snapall);
-
-  // invoke full neighbor list
-
-  neighbor->build_one(list);
-  dgrad_rows = 0;
-  const int inum = list->inum;
-  const int* const ilist = list->ilist;
-  const int* const numneigh = list->numneigh;
-  int** const firstneigh = list->firstneigh;
-  int * const type = atom->type;
-  const int* const mask = atom->mask;
-  double** const x = atom->x;
-
-  memory->create(neighsum, natoms, "snap:neighsum");
-  memory->create(nneighs, natoms, "snap:nneighs");
-  memory->create(icounter, natoms, "snap:icounter");
-  memory->create(dbiri, 3*natoms,ncoeff+3, "snap:dbiri");
-  if (atom->nlocal != natoms)
-    error->all(FLERR,"Compute snap dgradflag=1 does not support parallelism yet.");
-
-  for (int ii = 0; ii < 3 * natoms; ii++)
-    for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-      dbiri[ii][icoeff] = 0.0;
-
-  for (int ii = 0; ii < inum; ii++) {
-    const int i = ilist[ii];
-    if (mask[i] & groupbit) {
-      icounter[i] = 0;
-      nneighs[i] = 0;
-      const double xtmp = x[i][0];
-      const double ytmp = x[i][1];
-      const double ztmp = x[i][2];
-      const int itype = type[i];
-      const int* const jlist = firstneigh[i];
-      const int jnum = numneigh[i];
-      for (int jj = 0; jj < jnum; jj++) {
-        int j = jlist[jj];
-        j &= NEIGHMASK;
-
-        const double delx = x[j][0] - xtmp;
-        const double dely = x[j][1] - ytmp;
-        const double delz = x[j][2] - ztmp;
-        const double rsq = delx * delx + dely * dely + delz * delz;
-        int jtype = type[j];
-
-        if (rsq < cutsq[itype][jtype] && rsq>1e-20) {
-          dgrad_rows++;
-          nneighs[i]++;
-        }
-      }
-    }
-  }
-
-  dgrad_rows *= ndims_force;
-
-  // loop over all atoms again to calculate neighsum
-
-  // for (int ii = 0; ii < inum; ii++) {
-  //   const int i = ilist[ii];
-  //   if (mask[i] & groupbit) {
-  //     for (int jj = 0; jj < ii; jj++) {
-  // 	const int j = ilist[jj];
-  // 	if (mask[j] & groupbit)
-  // 	  neighsum[i] += nneighs[j];
-  //     }
-  //   }
-  // }
-
-  neighsum[0] = 0;
-  for (int ii = 1; ii < inum; ii++) {
-    const int i = ilist[ii];
-    if (mask[i] & groupbit)
-      neighsum[i] = neighsum[i-1] + nneighs[i-1];
-  }
-
-  memory->create(dgrad, dgrad_rows, ncoeff+3, "snap:dgrad");
-  for (int i = 0; i < dgrad_rows; i++)
-    for (int j = 0; j < ncoeff+3; j++)
-      dgrad[i][j] = 0.0;
-
-  // set size array rows which now depends on dgrad_rows.
-
-  size_array_rows = bik_rows + dgrad_rows + 3*atom->nlocal + 1; // Add 3*N for dBi/dRi. and add 1 for reference energy
-
-  memory->create(snap,size_array_rows,size_array_cols, "snap:snap");
-  memory->create(snapall,size_array_rows,size_array_cols, "snap:snapall");
-  array = snapall;
-
-}
-
 /* ----------------------------------------------------------------------
    memory usage
 ------------------------------------------------------------------------- */
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index e1fb7cee49..a89a870fe8 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -53,20 +53,13 @@ class ComputeSnap : public Compute {
   double cutmax;
   int quadraticflag;
   int bikflag, bik_rows, dgradflag, dgrad_rows;
-  double **dgrad; // First ncoeff columns are descriptor derivatives.
-                  // Last 3 columns are indices i,j,a
-  double **dbiri; // dBi/dRi = sum(-dBi/dRj) over neighbors j
-  int *nneighs; // number of neighs inside the snap cutoff.
-  int *neighsum;
-  int *icounter; // counting atoms i for each j.
   int rank;
 
   Compute *c_pe;
   Compute *c_virial;
 
   void dbdotr_compute();
-  void get_dgrad_length();
-  void get_dgrad_length2();
+
 };
 
 }    // namespace LAMMPS_NS

From 581503888f776895356dd08026ab6f0eb1550aa7 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 1 Jul 2022 21:07:19 -0600
Subject: [PATCH 511/585] Updated docs.

---
 doc/src/compute_sna_atom.rst | 16 +++++-----------
 1 file changed, 5 insertions(+), 11 deletions(-)

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index e2655585f3..37705ff005 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -464,15 +464,8 @@ gradient components
 where :math:`a` is the Cartesian direction for the gradient. The rows are
 organized in chunks, where each chunk corresponds to an atom :math:`j` in the
 system of :math:`N` atoms. The rows in an atom :math:`j` chunk correspond to
-atoms :math:`i` that have :math:`j` as a neighbor. The number of rows in the
-atom :math:`j` chunk is therefore equal to the number of neighbors
-:math:`N_{neighs}[j]` within the SNAP potential cutoff radius of atom :math:`j`
-, times 3 for each Cartesian direction. The total number of rows for these
-descriptor gradients is therefore
-
-.. math::
-
-  3 \sum_j^{N} N_{neighs}[j].
+atoms :math:`i` in the system of :math:`N` atoms. The total number of rows for
+these descriptor gradients is therefore :math:`3N^2`.
 
 For *dgradflag=1*, the number of columns is equal to the number of bispectrum components,
 plus 3 additional columns representing the indices :math:`i`, :math:`j`, and :math:`a` which
@@ -483,8 +476,9 @@ For the descriptor gradient rows, the first 3 columns contain the indices
 of different descriptors indexed by :math:`k`.
 The first 3 columns of the first :math:`N` rows belong to the reference
 potential force components. The first column of the last row, after the first
-:math:`N + 3 \sum_j^{N} N_{neighs}[j]` rows, contains the reference potential
-energy. The virial components are not used with this option.
+:math:`N + 3N^2` rows, contains the reference potential
+energy. The virial components are not used with this option. The total number of
+rows is therefore :math:`N + 3N^2 + 1` and the number of columns is :math:`K + 3`.
 
 These values can be accessed by any command that uses per-atom values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc

From 39b01a901f24e289ad08ab9dfe3867048ace3518 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Jul 2022 11:23:59 -0400
Subject: [PATCH 512/585] print warning when using I/O redirection with
 parallel runs

---
 src/lammps.cpp | 12 ++++++++----
 1 file changed, 8 insertions(+), 4 deletions(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index c74983be43..4ddbe42db3 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -446,8 +446,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   // sum of procs in all worlds must equal total # of procs
 
   if (!universe->consistent())
-    error->universe_all(FLERR,"Processor partitions do not match "
-                        "number of allocated processors");
+    error->universe_all(FLERR,"Processor partitions do not match number of allocated processors");
 
   // universe cannot use stdin for input file
 
@@ -516,10 +515,15 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       else infile = fopen(arg[inflag],"r");
       if (infile == nullptr)
         error->one(FLERR,"Cannot open input script {}: {}", arg[inflag], utils::getsyserror());
+      if (!helpflag)
+        utils::logmesg(this,fmt::format("LAMMPS ({}{})\n",version,UPDATE_STRING));
+      // warn against using I/O redirection in parallel runs
+      if ((inflag == 0) && (universe->nprocs > 1))
+        error->warning(FLERR, "Using I/O redirection is unreliable with parallel runs. "
+                       "Better use -in switch to read input file.");
+      utils::flush_buffers(this);
     }
 
-    if ((universe->me == 0) && !helpflag)
-      utils::logmesg(this,fmt::format("LAMMPS ({}{})\n",version,UPDATE_STRING));
 
   // universe is one or more worlds, as setup by partition switch
   // split universe communicator into separate world communicators

From f38a417a32d658c228ef50d23db68307c6e4d80e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Jul 2022 17:08:22 -0400
Subject: [PATCH 513/585] restore user facing keyword back to "threebody"
 defaulting to "on"

also some minor updates:
- streamline description in the documentation, add links/references
- print message when disabling threebody terms
- improve error messages, simplify argument processing
---
 doc/src/pair_sw.rst                  | 91 ++++++++++++++++------------
 doc/src/pair_sw_angle_table.rst      |  3 +-
 src/MANYBODY/pair_sw.cpp             | 29 ++++-----
 src/MANYBODY/pair_sw_angle_table.cpp |  4 +-
 src/MANYBODY/pair_sw_mod.cpp         | 11 ++--
 5 files changed, 75 insertions(+), 63 deletions(-)

diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index a83f446a07..b2305dab5e 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -24,17 +24,16 @@ Syntax
    pair_style style keyword values
 
 * style = *sw* or *sw/mod*
-* keyword = *maxdelcs* or *skip_threebody*
+* keyword = *maxdelcs* or *threebody*
 
   .. parsed-literal::
 
-       *maxdelcs* value = delta1 delta2 (optional)
+       *maxdelcs* value = delta1 delta2 (optional, sw/mod only)
          delta1 = The minimum thershold for the variation of cosine of three-body angle
          delta2 = The maximum threshold for the variation of cosine of three-body angle
-       *skip_threebody* value = *on* or *off* (optional)
-         off (default) = Compute both the three-body and two-body terms of the potential
-         on = Compute only the two-body term of the potential
-         
+       *threebody* value = *on* or *off* (optional, sw only)
+         on (default) = Compute both the three-body and two-body terms of the potential
+         off = Compute only the two-body term of the potential
 
 Examples
 """"""""
@@ -48,7 +47,7 @@ Examples
    pair_style sw/mod maxdelcs 0.25 0.35
    pair_coeff * * tmd.sw.mod Mo S S
 
-   pair_style hybrid sw sw skip_threebody on
+   pair_style hybrid sw threebody on sw threebody off
    pair_coeff * * sw 1 mW_xL.sw mW NULL
    pair_coeff 1 2 sw 2 mW_xL.sw mW xL
    pair_coeff 2 2 sw 2 mW_xL.sw mW xL
@@ -77,22 +76,25 @@ three-body term.  The summations in the formula are over all neighbors J
 and K of atom I within a cutoff distance :math:`a `\sigma`.
 
 The *sw/mod* style is designed for simulations of materials when
-distinguishing three-body angles are necessary, such as borophene
-and transition metal dichalcogenides, which cannot be described
-by the original code for the Stillinger-Weber potential.
-For instance, there are several types of angles around each Mo atom in `MoS_2`,
-and some unnecessary angle types should be excluded in the three-body interaction.
-Such exclusion may be realized by selecting proper angle types directly.
-The exclusion of unnecessary angles is achieved here by the cut-off function (`f_C(\delta)`),
-which induces only minimum modifications for LAMMPS.
+distinguishing three-body angles are necessary, such as borophene and
+transition metal dichalcogenides, which cannot be described by the
+original code for the Stillinger-Weber potential.  For instance, there
+are several types of angles around each Mo atom in `MoS_2`, and some
+unnecessary angle types should be excluded in the three-body
+interaction.  Such exclusion may be realized by selecting proper angle
+types directly.  The exclusion of unnecessary angles is achieved here by
+the cut-off function (`f_C(\delta)`), which induces only minimum
+modifications for LAMMPS.
 
 Validation, benchmark tests, and applications of the *sw/mod* style
 can be found in :ref:`(Jiang2) <Jiang2>` and :ref:`(Jiang3) <Jiang3>`.
 
-The *sw/mod* style computes the energy E of a system of atoms, whose potential
-function is mostly the same as the Stillinger-Weber potential. The only modification
-is in the three-body term, where the value of :math:`\delta = \cos \theta_{ijk} - \cos \theta_{0ijk}`
-used in the original energy and force expression is scaled by a switching factor :math:`f_C(\delta)`:
+The *sw/mod* style computes the energy E of a system of atoms, whose
+potential function is mostly the same as the Stillinger-Weber
+potential. The only modification is in the three-body term, where the
+value of :math:`\delta = \cos \theta_{ijk} - \cos \theta_{0ijk}` used in
+the original energy and force expression is scaled by a switching factor
+:math:`f_C(\delta)`:
 
 .. math::
 
@@ -103,28 +105,38 @@ used in the original energy and force expression is scaled by a switching factor
     0 & \left| \delta \right| > \delta_2
     \end{array} \right. \\
 
-This cut-off function decreases smoothly from 1 to 0 over the range :math:`[\delta_1, \delta_2]`.
-This smoothly turns off the energy and force contributions for :math:`\left| \delta \right| > \delta_2`.
-It is suggested that :math:`\delta 1` and :math:`\delta_2` to be the value around
-:math:`0.5 \left| \cos \theta_1 - \cos \theta_2 \right|`, with
-:math:`\theta_1` and :math:`\theta_2` as the different types of angles around an atom.
-For borophene and transition metal dichalcogenides, :math:`\delta_1 = 0.25` and :math:`\delta_2 = 0.35`.
-This value enables the cut-off function to exclude unnecessary angles in the three-body SW terms.
+This cut-off function decreases smoothly from 1 to 0 over the range
+:math:`[\delta_1, \delta_2]`.  This smoothly turns off the energy and
+force contributions for :math:`\left| \delta \right| > \delta_2`.  It is
+suggested that :math:`\delta 1` and :math:`\delta_2` to be the value
+around :math:`0.5 \left| \cos \theta_1 - \cos \theta_2 \right|`, with
+:math:`\theta_1` and :math:`\theta_2` as the different types of angles
+around an atom.  For borophene and transition metal dichalcogenides,
+:math:`\delta_1 = 0.25` and :math:`\delta_2 = 0.35`.  This value enables
+the cut-off function to exclude unnecessary angles in the three-body SW
+terms.
 
 .. note::
 
-   The cut-off function is just to be used as a technique to exclude some unnecessary angles,
-   and it has no physical meaning. It should be noted that the force and potential are inconsistent
-   with each other in the decaying range of the cut-off function, as the angle dependence for the
-   cut-off function is not implemented in the force (first derivation of potential).
-   However, the angle variation is much smaller than the given threshold value for actual simulations,
-   so the inconsistency between potential and force can be neglected in actual simulations.
+   The cut-off function is just to be used as a technique to exclude
+   some unnecessary angles, and it has no physical meaning. It should be
+   noted that the force and potential are inconsistent with each other
+   in the decaying range of the cut-off function, as the angle
+   dependence for the cut-off function is not implemented in the force
+   (first derivation of potential).  However, the angle variation is
+   much smaller than the given threshold value for actual simulations,
+   so the inconsistency between potential and force can be neglected in
+   actual simulations.
 
-The *skip_threebody* keyword determines whether or not the three-body term of the potential is calculated. 
-Skipping this significantly increases the speed of the calculation, with the tradeoff that :math:\lambda_{ijk} 
-is forcibly set to 0. If the keyword is used with the pair styles, sw/gpu, sw/intel, or sw/kokkos, 
-:math:\lambda_{ijk} will still be forcibly set to 0, but no additional benefits will be gained. This keyword 
-cannot be used for variants of the sw/mod or sw/angle/table pair styles.
+The *threebody* keyword is optional and determines whether or not the
+three-body term of the potential is calculated.  The default value is
+"on" and it is only available for the plain *sw* pair style variants,
+but not available for the *sw/mod* and :doc:`sw/angle/table
+<pair_sw_angle_table>` pair style variants.  To turn off the threebody
+contributions all :math:`\lambda_{ijk}` parameters from the potential
+file are forcibly set to 0.  In addition the pair style implementations
+may employ code optimizations for the *threebody off* setting that can
+result in significant speedups versus the default.
 
 Only a single pair_coeff command is used with the *sw* and *sw/mod* styles
 which specifies a Stillinger-Weber potential file with parameters for all
@@ -297,8 +309,9 @@ Related commands
 Default
 """""""
 
-The default values for the *maxdelcs* setting of the *sw/mod* pair
-style are *delta1* = 0.25 and *delta2* = 0.35`.
+The default value for the *threebody* setting of the "sw" pair style is
+"on", the default values for the "*maxdelcs* setting of the *sw/mod*
+pair style are *delta1* = 0.25 and *delta2* = 0.35`.
 
 ----------
 
diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst
index ff88711d7a..65e73d4445 100644
--- a/doc/src/pair_sw_angle_table.rst
+++ b/doc/src/pair_sw_angle_table.rst
@@ -296,7 +296,8 @@ for pair interactions.
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style sw <pair_sw>`, :doc:`pair_style threebody/table <pair_threebody_table>`
+:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style sw <pair_sw>`,
+:doc:`pair_style threebody/table <pair_threebody_table>`
 
 
 ----------
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 3cc402cb5f..b615480754 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -44,6 +44,7 @@ PairSW::PairSW(LAMMPS *lmp) : Pair(lmp)
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
+  skip_threebody_flag = false;
 
   params = nullptr;
 
@@ -172,24 +173,24 @@ void PairSW::compute(int eflag, int vflag)
       delr1[1] = x[j][1] - ytmp;
       delr1[2] = x[j][2] - ztmp;
       rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-    
+
       double fjxtmp,fjytmp,fjztmp;
       fjxtmp = fjytmp = fjztmp = 0.0;
-    
+
       for (kk = jj+1; kk < numshort; kk++) {
         k = neighshort[kk];
         ktype = map[type[k]];
         ikparam = elem3param[itype][ktype][ktype];
         ijkparam = elem3param[itype][jtype][ktype];
-    
+
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
         delr2[2] = x[k][2] - ztmp;
         rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
-    
+
         threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
                   rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
-    
+
         fxtmp -= fj[0] + fk[0];
         fytmp -= fj[1] + fk[1];
         fztmp -= fj[2] + fk[2];
@@ -199,7 +200,7 @@ void PairSW::compute(int eflag, int vflag)
         f[k][0] += fk[0];
         f[k][1] += fk[1];
         f[k][2] += fk[2];
-    
+
         if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
       }
       f[j][0] += fjxtmp;
@@ -233,18 +234,15 @@ void PairSW::allocate()
 
 void PairSW::settings(int narg, char ** arg)
 {
-  // Default
-  skip_threebody_flag = false;
-
+  // process optional keywords
   int iarg = 0;
-
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"skip_threebody") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command");
-      skip_threebody_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+    if (strcmp(arg[iarg],"threebody") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_style sw", error);
+      skip_threebody_flag = !utils::logical(FLERR,arg[iarg+1],false,lmp);
       one_coeff = !skip_threebody_flag;
       iarg += 2;
-    } else error->all(FLERR,"Illegal pair_style command");
+    } else error->all(FLERR, "Illegal pair_style sw keyword: {}", arg[iarg]);
   }
 }
 
@@ -305,6 +303,8 @@ void PairSW::read_file(char *file)
     PotentialFileReader reader(lmp, file, "sw", unit_convert_flag);
     char *line;
 
+    if (skip_threebody_flag) utils::logmesg(lmp, "  disabling sw potential three-body terms\n");
+
     // transparently convert units for supported conversions
 
     int unit_convert = reader.get_unit_convert();
@@ -369,6 +369,7 @@ void PairSW::read_file(char *file)
         params[nparams].epsilon *= conversion_factor;
       }
 
+      // turn off three-body term
       if (skip_threebody_flag) params[nparams].lambda = 0;
 
       if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 ||
diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp
index 7667f77491..5b9339780f 100644
--- a/src/MANYBODY/pair_sw_angle_table.cpp
+++ b/src/MANYBODY/pair_sw_angle_table.cpp
@@ -759,5 +759,5 @@ void PairSWAngleTable::uf_lookup(ParamTable *pm, double x, double &u, double &f)
 
 void PairSWAngleTable::settings(int narg, char **/*arg*/)
 {
-  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
-}
\ No newline at end of file
+  if (narg != 0) error->all(FLERR,"Illegal pair_style sw/angle/table command");
+}
diff --git a/src/MANYBODY/pair_sw_mod.cpp b/src/MANYBODY/pair_sw_mod.cpp
index ce24952fc7..e6d17b0733 100644
--- a/src/MANYBODY/pair_sw_mod.cpp
+++ b/src/MANYBODY/pair_sw_mod.cpp
@@ -41,21 +41,18 @@ PairSWMOD::PairSWMOD(LAMMPS *lmp) : PairSW(lmp)
 
 void PairSWMOD::settings(int narg, char **arg)
 {
-  // process optional keywords
-
+  // process optional keywords (and not (yet) optional keywords from parent class).
   int iarg = 0;
-
   while (iarg < narg) {
     if (strcmp(arg[iarg],"maxdelcs") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style sw/mod", error);
       delta1 = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       delta2 = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       iarg += 3;
       if ((delta1 < 0.0) || (delta1 > 1.0) || (delta2 < 0.0) || (delta2 > 1.0) || (delta1 > delta2))
-        error->all(FLERR,"Illegal values for maxdelcs keyword");
-    } else error->all(FLERR,"Illegal pair_style command");
+        error->all(FLERR, "Out of range value(s) for pair style sw/mod maxdelcs keyword");
+    } else error->all(FLERR, "Illegal pair_style sw/mod keyword: {}", arg[iarg]);
   }
-  PairSW::settings(narg-iarg,arg+iarg);
 }
 
 /* ---------------------------------------------------------------------- */

From 2fa5f7c97e66e1a48ffbb0d53a05542f03a56b8b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Jul 2022 17:39:01 -0400
Subject: [PATCH 514/585] use a half neighbor list for skip_threebody case for
 further speedup

---
 src/INTEL/pair_sw_intel.cpp   |  4 ++++
 src/KOKKOS/pair_sw_kokkos.cpp |  4 ++++
 src/MANYBODY/pair_sw.cpp      | 28 ++++++++++++++++++----------
 src/OPENMP/pair_sw_omp.cpp    | 30 ++++++++++++++++--------------
 4 files changed, 42 insertions(+), 24 deletions(-)

diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp
index a882f8bfba..37fe19260a 100644
--- a/src/INTEL/pair_sw_intel.cpp
+++ b/src/INTEL/pair_sw_intel.cpp
@@ -1101,7 +1101,11 @@ void PairSWIntel::allocate()
 
 void PairSWIntel::init_style()
 {
+  // there is no support for skipping threebody loops (yet)
+  bool tmp_threebody = skip_threebody_flag;
+  skip_threebody_flag = false;
   PairSW::init_style();
+  skip_threebody_flag = tmp_threebody;
 
   map[0] = map[1];
 
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index cae0aea0e8..a3d8d11380 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -392,7 +392,11 @@ void PairSWKokkos<DeviceType>::coeff(int narg, char **arg)
 template<class DeviceType>
 void PairSWKokkos<DeviceType>::init_style()
 {
+  // there is no support for skipping threebody loops (yet)
+  bool tmp_threebody = skip_threebody_flag;
+  skip_threebody_flag = false;
   PairSW::init_style();
+  skip_threebody_flag = tmp_threebody;
 
   // adjust neighbor list request for KOKKOS
 
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index b615480754..034dcfaf10 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -14,6 +14,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Aidan Thompson (SNL)
+   Optimizations for two-body only: Jackson Elowitt (Univ. of Utah)
 ------------------------------------------------------------------------- */
 
 #include "pair_sw.h"
@@ -138,14 +139,18 @@ void PairSW::compute(int eflag, int vflag)
       }
 
       jtag = tag[j];
-      if (itag > jtag) {
-        if ((itag+jtag) % 2 == 0) continue;
-      } else if (itag < jtag) {
-        if ((itag+jtag) % 2 == 1) continue;
-      } else {
-        if (x[j][2] < ztmp) continue;
-        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
-        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+
+      // only need to skip if we have a full neighbor list
+      if (!skip_threebody_flag) {
+        if (itag > jtag) {
+          if ((itag+jtag) % 2 == 0) continue;
+        } else if (itag < jtag) {
+          if ((itag+jtag) % 2 == 1) continue;
+        } else {
+          if (x[j][2] < ztmp) continue;
+          if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+          if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+        }
       }
 
       twobody(&params[ijparam],rsq,fpair,eflag,evdwl);
@@ -273,9 +278,12 @@ void PairSW::init_style()
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style Stillinger-Weber requires newton pair on");
 
-  // need a full neighbor list
+  // need a full neighbor list for full threebody calculation
 
-  neighbor->add_request(this, NeighConst::REQ_FULL);
+  if (skip_threebody_flag)
+    neighbor->add_request(this);
+  else
+    neighbor->add_request(this, NeighConst::REQ_FULL);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/OPENMP/pair_sw_omp.cpp b/src/OPENMP/pair_sw_omp.cpp
index a59922b8c4..4f579a9e90 100644
--- a/src/OPENMP/pair_sw_omp.cpp
+++ b/src/OPENMP/pair_sw_omp.cpp
@@ -134,14 +134,16 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
       }
 
       jtag = tag[j];
-      if (itag > jtag) {
-        if ((itag+jtag) % 2 == 0) continue;
-      } else if (itag < jtag) {
-        if ((itag+jtag) % 2 == 1) continue;
-      } else {
-        if (x[j].z < ztmp) continue;
-        if (x[j].z == ztmp && x[j].y < ytmp) continue;
-        if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
+      if (!skip_threebody_flag) {
+        if (itag > jtag) {
+          if ((itag+jtag) % 2 == 0) continue;
+        } else if (itag < jtag) {
+          if ((itag+jtag) % 2 == 1) continue;
+        } else {
+          if (x[j].z < ztmp) continue;
+          if (x[j].z == ztmp && x[j].y < ytmp) continue;
+          if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
+        }
       }
 
       twobody(&params[ijparam],rsq,fpair,EFLAG,evdwl);
@@ -169,24 +171,24 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
       delr1[1] = x[j].y - ytmp;
       delr1[2] = x[j].z - ztmp;
       rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-    
+
       double fjxtmp,fjytmp,fjztmp;
       fjxtmp = fjytmp = fjztmp = 0.0;
-    
+
       for (kk = jj+1; kk < numshort; kk++) {
         k = neighshort_thr[kk];
         ktype = map[type[k]];
         ikparam = elem3param[itype][ktype][ktype];
         ijkparam = elem3param[itype][jtype][ktype];
-    
+
         delr2[0] = x[k].x - xtmp;
         delr2[1] = x[k].y - ytmp;
         delr2[2] = x[k].z - ztmp;
         rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
-    
+
         threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
                   rsq1,rsq2,delr1,delr2,fj,fk,EFLAG,evdwl);
-    
+
         fxtmp -= fj[0] + fk[0];
         fytmp -= fj[1] + fk[1];
         fztmp -= fj[2] + fk[2];
@@ -196,7 +198,7 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
         f[k].x += fk[0];
         f[k].y += fk[1];
         f[k].z += fk[2];
-    
+
         if (EVFLAG) ev_tally3_thr(this,i,j,k,evdwl,0.0,fj,fk,delr1,delr2,thr);
       }
       f[j].x += fjxtmp;

From 67a3a7a6c1efd594a4700436bb9b48393f78e8c8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Jul 2022 18:02:15 -0400
Subject: [PATCH 515/585] add unit test for twobody off and implement and test
 single() function

---
 src/MANYBODY/pair_sw.cpp                      |  18 +-
 src/MANYBODY/pair_sw.h                        |   1 +
 .../tests/manybody-pair-sw_twobody.yaml       | 157 ++++++++++++++++++
 3 files changed, 175 insertions(+), 1 deletion(-)
 create mode 100644 unittest/force-styles/tests/manybody-pair-sw_twobody.yaml

diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 034dcfaf10..de2a7ac8d6 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -245,7 +245,10 @@ void PairSW::settings(int narg, char ** arg)
     if (strcmp(arg[iarg],"threebody") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_style sw", error);
       skip_threebody_flag = !utils::logical(FLERR,arg[iarg+1],false,lmp);
-      one_coeff = !skip_threebody_flag;
+      // without the threebody terms we don't need to enforce
+      // pair_coeff * * and can enable the single function.
+      one_coeff = skip_threebody_flag ? 0 : 1;
+      single_enable = skip_threebody_flag ? 1 : 0;
       iarg += 2;
     } else error->all(FLERR, "Illegal pair_style sw keyword: {}", arg[iarg]);
   }
@@ -299,6 +302,19 @@ double PairSW::init_one(int i, int j)
 
 /* ---------------------------------------------------------------------- */
 
+double PairSW::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                      double /*factor_coul*/, double /*factor_lj*/, double &fforce)
+{
+  int ijparam = elem3param[map[itype]][map[jtype]][map[jtype]];
+  double phisw = 0.0;
+  fforce = 0.0;
+
+  if (rsq < params[ijparam].cutsq) twobody(&params[ijparam],rsq,fforce,1,phisw);
+  return phisw;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void PairSW::read_file(char *file)
 {
   memory->sfree(params);
diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index aa0aef228e..bcc7227554 100644
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -32,6 +32,7 @@ class PairSW : public Pair {
   void coeff(int, char **) override;
   double init_one(int, int) override;
   void init_style() override;
+  double single(int, int, int, int, double, double, double, double &) override;
 
   static constexpr int NPARAMS_PER_LINE = 14;
 
diff --git a/unittest/force-styles/tests/manybody-pair-sw_twobody.yaml b/unittest/force-styles/tests/manybody-pair-sw_twobody.yaml
new file mode 100644
index 0000000000..42d3cebf81
--- /dev/null
+++ b/unittest/force-styles/tests/manybody-pair-sw_twobody.yaml
@@ -0,0 +1,157 @@
+---
+lammps_version: 23 Jun 2022
+tags: generated
+date_generated: Sat Jul  2 17:42:21 2022
+epsilon: 1e-10
+skip_tests:
+prerequisites: ! |
+  pair sw
+pre_commands: ! |
+  variable newton_pair delete
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
+post_commands: ! ""
+input_file: in.manybody
+pair_style: sw threebody off
+pair_coeff: ! |
+  * * Si.sw Si Si Si Si Si Si Si Si
+extract: ! ""
+natoms: 64
+init_vdwl: -258.5086400674769
+init_coul: 0
+init_stress: ! |2-
+   6.4784557236140188e+00  8.9666141338671075e+00  1.6564010213468620e+01 -4.9679217055624925e+00  3.4388959220521961e+01  7.5389343797929154e-01
+init_forces: ! |2
+    1 -7.5117950925001264e-01  3.0512035938320858e+00  1.7548369060319577e+00
+    2 -2.5839943840157944e+00 -6.2407030855132184e-01 -2.0776063043681416e+00
+    3  6.4874626526429646e-01 -1.9191097130296589e-01 -2.8953907507008203e-01
+    4 -1.8780621641443120e+00  2.9563493639001268e+00  6.0045000947756955e-01
+    5 -1.3527836952861758e+00 -7.5563316408513048e-01 -4.0171785277050770e-01
+    6  3.0261027539317009e-01  3.3010495375946016e+00  1.0578432546004755e+00
+    7 -1.0220792530722718e+00 -8.9704171544868350e-01  2.2679286915120240e+00
+    8  7.3786854090375081e-02  6.8184832716858157e-01 -9.9742395408331985e-01
+    9  1.5404185888118715e-01 -2.4234656391168983e+00 -2.5547421021459220e+00
+   10  2.9152006680754144e-01 -1.3832499077045937e+00 -2.3112314100238849e+00
+   11  3.0397941651131566e+00 -3.2696818086952382e+00  2.0402858500342536e+00
+   12 -5.2427750818963892e+00 -2.9266181850189747e+00 -2.3274218711162238e+00
+   13 -3.4764983756087076e-01  5.1759636691465873e+00 -9.5777981490571462e-01
+   14 -1.3994974411693033e+00  3.6723581318644940e+00  4.9022891744156372e-01
+   15 -3.6451950102391031e+00  4.1804831124641382e+00 -2.3094319497556559e+00
+   16  1.7762576801244847e+00 -1.7769734947711013e-01  5.6118226682874788e+00
+   17  1.1626276987569719e+00  2.5434318242406255e+00 -4.1298909446437833e+00
+   18  2.6370967308167081e-01  4.8174395544262438e-01  3.2879300848711184e+00
+   19 -1.2180668170296169e+00 -2.0218982136836656e+00 -3.8444674827692227e-01
+   20 -6.1734234441618661e+00 -8.7047552939678141e-02  7.4088977580926274e-01
+   21  2.2527604735738231e+00  9.2512650808085084e-01 -2.7596546519202407e+00
+   22 -5.0794028512678571e+00  3.2609137644938517e+00 -3.9745643191135742e+00
+   23  1.8924999787954402e+00  3.3526647080652703e+00  1.2248568956854238e+00
+   24  1.5743771798508372e+00  1.3293691279058384e+00  2.6631027667815861e+00
+   25  8.3110919566309338e-01 -1.1460141214066610e-01  1.4368370341871295e+00
+   26 -4.7991049590854340e-01 -6.7362488036409351e-01  1.2327946774343894e+00
+   27  1.9900573442863836e+00 -5.0620688348406084e-01  1.5762361423313080e+00
+   28  5.7701286079414915e-01  1.3187742370100088e+00  4.1298244042734957e+00
+   29 -3.0416482921788530e+00  9.1958118398971411e-01 -1.1418981151511567e+00
+   30 -1.5986340571260498e+00  1.2172058599377520e+00 -8.9839567436920520e-01
+   31 -1.6221367664137194e+00  1.4053388522714974e+00 -4.1030835758060596e-01
+   32 -3.3999213065003993e+00  5.4646623792746152e-01 -4.9970596852221305e-01
+   33  4.3374523080961502e+00 -2.0526192390847231e+00  2.7863621822774527e+00
+   34  3.6899966300377274e-01 -9.7647298273011718e-02  3.7849094767735275e-01
+   35  1.2474956459695217e+00 -1.6786310914928160e-01  2.5255688468039841e+00
+   36  1.9423002050777016e-02 -2.5811032787101440e+00 -5.3464409483959238e-02
+   37 -1.7991755427583054e+00  1.7326288527074167e+00 -2.3172591544605829e+00
+   38 -2.6635345675769728e-01 -4.5619472453099841e-01  2.9146619578940203e-01
+   39  2.2040425723147274e+00 -1.2990665525340543e+00 -4.1031233229148558e+00
+   40  3.8636879669801210e+00 -1.9428932057790562e+00 -1.2090029697953577e+00
+   41  6.9184862237524347e-02 -5.5563025877752470e-01 -1.0104421056432380e+00
+   42 -4.1077204842477482e+00 -1.9092260092568061e+00 -2.7778884577312546e-01
+   43  6.9234276916198878e-01 -5.1959961009882676e+00 -3.8252772226000875e-01
+   44  3.1974368019332173e+00 -3.7333126721070280e+00  1.1927602690851384e+00
+   45 -1.0979421463666958e+00  1.4281871410588294e+00 -2.7844688870636198e+00
+   46 -2.3123927283410217e-01 -1.6246499267294727e+00  4.6068188624710249e+00
+   47  2.4575638270171467e+00  1.3529111936752543e+00  8.5779610605164602e-01
+   48  1.3053149069961443e+00  5.5515699432490484e-01 -3.4671208564970402e-01
+   49 -1.6274632987918105e+00 -4.7057286351454088e+00 -2.4249279782812732e+00
+   50  5.4224455439310093e-03  2.9897586979430217e+00 -1.3950914387971693e+00
+   51 -1.2459066473548792e+00  2.9456460712366876e+00  3.7288916669729959e+00
+   52  4.2616245425615205e+00 -4.4802874559504291e+00  4.4417404910061506e+00
+   53  2.7936251596841610e+00  2.8362368635929394e+00  1.5493162393308044e+00
+   54  2.4623429186012755e+00 -2.8582750315396499e+00 -1.7184511417663617e+00
+   55  8.8879734150460621e-01 -2.9956850724190431e+00 -3.5690867805221691e+00
+   56 -4.2180992335342177e-01  2.9462851508525678e-01 -2.1026878944189669e+00
+   57  1.9534125277666281e-01 -1.1222033415899244e+00 -3.0127694733977195e-01
+   58  2.7751167493305626e+00 -9.6251009716841951e-01  1.2847140239740573e+00
+   59  2.7332664305562209e+00  1.6874001147167499e+00 -1.8630365579739607e+00
+   60 -1.9920742303178285e+00 -5.1976595137487056e+00 -2.5715712256855774e+00
+   61 -3.9186643718089481e-01  1.8941052818415300e+00 -7.2852310082079819e-01
+   62 -2.6017296078018819e+00  2.4477411514482621e+00 -2.1740532348808825e+00
+   63  1.6751774499211520e+00 -2.9786131173037549e+00 -4.4746311293685642e-02
+   64  2.2350712682686380e+00  2.4856397598318205e+00  6.0442073184431777e+00
+run_vdwl: -258.499584619321
+run_coul: 0
+run_stress: ! |2-
+   6.4308150527103614e+00  8.9800084577004764e+00  1.6644352826777482e+01 -5.0072836166618568e+00  3.4219822049720790e+01  1.0492755818511172e+00
+run_forces: ! |2
+    1 -7.5937225945191122e-01  3.0453338820624811e+00  1.7588997466292056e+00
+    2 -2.5842358982706677e+00 -6.4961465564128662e-01 -2.0836136472876197e+00
+    3  6.1692053064565644e-01 -1.7923404289185974e-01 -2.5776384969836241e-01
+    4 -1.8642434201915430e+00  2.9689111966333672e+00  5.7860631771456472e-01
+    5 -1.3707214670175785e+00 -7.6882987771621347e-01 -3.8201327706453814e-01
+    6  3.5155029154762341e-01  3.3059375310476078e+00  1.0816937673465203e+00
+    7 -1.0031791908316097e+00 -8.6956258363515204e-01  2.2425245701191070e+00
+    8  5.9471905500604189e-02  6.7712638453434015e-01 -9.9455163342941122e-01
+    9  1.3241459971784919e-01 -2.4451165559600572e+00 -2.5688790543810329e+00
+   10  2.7987760793693212e-01 -1.3869445644157263e+00 -2.2737317068259308e+00
+   11  3.0093494238363268e+00 -3.2460329093478379e+00  2.0365059309648439e+00
+   12 -5.2407947220384763e+00 -2.9126835314212682e+00 -2.3181888620032565e+00
+   13 -2.9313171694052698e-01  5.1682815539279954e+00 -9.3178794848643598e-01
+   14 -1.4205609885169097e+00  3.6728355747283463e+00  4.7973399101037340e-01
+   15 -3.6438539671591643e+00  4.1738585973197502e+00 -2.2995365264114347e+00
+   16  1.7665430094094714e+00 -1.6683625143013525e-01  5.5980371284228605e+00
+   17  1.1609229005729407e+00  2.5445052813433287e+00 -4.1101936902212186e+00
+   18  2.3250564926704054e-01  5.0119516573696155e-01  3.2999642189792304e+00
+   19 -1.2455755116140121e+00 -2.0483645027853807e+00 -3.9915953456529252e-01
+   20 -6.1533476323819203e+00 -1.0336110065476412e-01  7.2207408198501155e-01
+   21  2.2580812268964414e+00  8.8665782585823316e-01 -2.7867801730661323e+00
+   22 -5.0715437260287493e+00  3.2720805913066657e+00 -3.9870515109961557e+00
+   23  1.9067384153660658e+00  3.3666024181351721e+00  1.2360966484469924e+00
+   24  1.6076366668181861e+00  1.3129049141466476e+00  2.6481286770383776e+00
+   25  8.2849608759830151e-01 -1.0946573631083545e-01  1.4137379099564085e+00
+   26 -4.9245162995242880e-01 -6.5633188499443484e-01  1.2397189435323861e+00
+   27  2.0002068209516661e+00 -5.2635863568453822e-01  1.5812202387080725e+00
+   28  5.6469856769551852e-01  1.3419655823448202e+00  4.1390158656307525e+00
+   29 -3.0414702840012948e+00  9.2717141813720239e-01 -1.1446412926158587e+00
+   30 -1.5780449202280797e+00  1.1972994610432468e+00 -9.0937832538133612e-01
+   31 -1.6135468940121711e+00  1.4097747951848163e+00 -4.1013831792153099e-01
+   32 -3.3839861094060888e+00  5.3294244523688450e-01 -5.1150418397488095e-01
+   33  4.3179202422054406e+00 -2.0530236039826524e+00  2.7909047875298811e+00
+   34  3.6044665483098232e-01 -9.6636898593039144e-02  3.8719889716901629e-01
+   35  1.2574806392912055e+00 -1.5474474915601943e-01  2.5284696614854756e+00
+   36 -9.2507293281644375e-03 -2.5688826605251358e+00 -8.8917022692741904e-02
+   37 -1.7874734690581056e+00  1.7150271178647891e+00 -2.3271057624958509e+00
+   38 -2.4661620498076103e-01 -4.4857619626472056e-01  3.0090275233366270e-01
+   39  2.1876463817083560e+00 -1.2953665685718856e+00 -4.1070251548878520e+00
+   40  3.8954619284502536e+00 -1.9483835119233155e+00 -1.2227531289486768e+00
+   41  9.7565025130135041e-02 -5.2646053136013127e-01 -9.8280124384883183e-01
+   42 -4.1063684952413535e+00 -1.9251952021816745e+00 -2.9901720065849435e-01
+   43  6.7939692714052213e-01 -5.1874569217280806e+00 -3.9562141807204243e-01
+   44  3.2038887558507829e+00 -3.7312345150786044e+00  1.1791192854596575e+00
+   45 -1.1219574440264417e+00  1.4017870123386482e+00 -2.7737869798443779e+00
+   46 -2.3209294883861276e-01 -1.6182897275443398e+00  4.6296975809710883e+00
+   47  2.4602350208971560e+00  1.3452019899041738e+00  8.6358301884597988e-01
+   48  1.3093376440414450e+00  5.7371015819685922e-01 -3.5578408564713881e-01
+   49 -1.6696474765985014e+00 -4.7474039477977401e+00 -2.4607694981777248e+00
+   50  1.2989593641085595e-02  2.9812087098985032e+00 -1.4123464138675532e+00
+   51 -1.2853374902017087e+00  2.9768731587433548e+00  3.7403754374802158e+00
+   52  4.2768627438095859e+00 -4.4665207635055904e+00  4.4526942886426610e+00
+   53  2.8263576162367916e+00  2.8711821643474851e+00  1.6198032393140254e+00
+   54  2.4557393026757914e+00 -2.8576870371250496e+00 -1.7106753514157151e+00
+   55  8.7016650440839127e-01 -2.9993943594233912e+00 -3.5406400607258477e+00
+   56 -4.2720269240408387e-01  2.6284724466018883e-01 -2.0965871396618168e+00
+   57  1.8938909101993642e-01 -1.1500277319075947e+00 -3.0413618657652775e-01
+   58  2.7772395410738167e+00 -9.4351277181421578e-01  1.2588196612829914e+00
+   59  2.7573808165218825e+00  1.7074121472099479e+00 -1.8649938272758655e+00
+   60 -2.0326029067319982e+00 -5.2224816026297454e+00 -2.6126651787431214e+00
+   61 -3.8509493120844207e-01  1.9073567822120387e+00 -7.1625738088539748e-01
+   62 -2.6004175741382847e+00  2.4418292628003133e+00 -2.1615478367945307e+00
+   63  1.6782508781720011e+00 -3.0101538006831734e+00 -7.1986308169233931e-02
+   64  2.2749536899334073e+00  2.5303495677814198e+00  6.0668040667204064e+00
+...

From 1f75740de7045d2b355691d3f2eb8d7386d1699d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Jul 2022 18:32:23 -0400
Subject: [PATCH 516/585] add unit test input for hybrid twobody/threebody sw
 style

---
 .../tests/manybody-pair-sw_twobody.yaml       |   1 -
 .../tests/manybody-pair-sw_twothree.yaml      | 157 ++++++++++++++++++
 2 files changed, 157 insertions(+), 1 deletion(-)
 create mode 100644 unittest/force-styles/tests/manybody-pair-sw_twothree.yaml

diff --git a/unittest/force-styles/tests/manybody-pair-sw_twobody.yaml b/unittest/force-styles/tests/manybody-pair-sw_twobody.yaml
index 42d3cebf81..0c48d47137 100644
--- a/unittest/force-styles/tests/manybody-pair-sw_twobody.yaml
+++ b/unittest/force-styles/tests/manybody-pair-sw_twobody.yaml
@@ -1,6 +1,5 @@
 ---
 lammps_version: 23 Jun 2022
-tags: generated
 date_generated: Sat Jul  2 17:42:21 2022
 epsilon: 1e-10
 skip_tests:
diff --git a/unittest/force-styles/tests/manybody-pair-sw_twothree.yaml b/unittest/force-styles/tests/manybody-pair-sw_twothree.yaml
new file mode 100644
index 0000000000..68faad2b8b
--- /dev/null
+++ b/unittest/force-styles/tests/manybody-pair-sw_twothree.yaml
@@ -0,0 +1,157 @@
+---
+lammps_version: 23 Jun 2022
+date_generated: Sat Jul  2 18:29:21 2022
+epsilon: 1e-10
+skip_tests:
+prerequisites: ! |
+  pair sw
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! ""
+input_file: in.manybody
+pair_style: hybrid sw threebody on sw threebody off
+pair_coeff: ! |
+  * *   sw 1 Si.sw Si Si Si Si NULL NULL NULL NULL
+  * 5*8 sw 2 Si.sw Si Si Si Si Si Si Si Si
+extract: ! ""
+natoms: 64
+init_vdwl: -258.5086399744112
+init_coul: 0
+init_stress: ! |2-
+   6.4784606418926112e+00  8.9666260111962721e+00  1.6564019181847929e+01 -4.9679178424853108e+00  3.4388958502311766e+01  7.5390085880741020e-01
+init_forces: ! |2
+    1 -7.5117950925001176e-01  3.0512035938320858e+00  1.7548369060319566e+00
+    2 -2.5839943840157309e+00 -6.2407030855217227e-01 -2.0776063043672743e+00
+    3  6.4874626526431012e-01 -1.9191097130277632e-01 -2.8953907507029547e-01
+    4 -1.8780621642391011e+00  2.9563493639933633e+00  6.0045000947943949e-01
+    5 -1.3527836952861756e+00 -7.5563316408513048e-01 -4.0171785277050776e-01
+    6  3.0261027539317009e-01  3.3010495375946016e+00  1.0578432546004755e+00
+    7 -1.0220792530722718e+00 -8.9704171544868350e-01  2.2679286915120240e+00
+    8  7.3786854090375081e-02  6.8184832716858157e-01 -9.9742395408331985e-01
+    9  1.5404185888294175e-01 -2.4234656392100611e+00 -2.5547421022333259e+00
+   10  2.9152004537455556e-01 -1.3832499266817839e+00 -2.3112314079357352e+00
+   11  3.0397941652061906e+00 -3.2696818086953119e+00  2.0402858501197878e+00
+   12 -5.2427766862019523e+00 -2.9266230951551324e+00 -2.3274249447095405e+00
+   13 -3.4764983756087076e-01  5.1759636691465873e+00 -9.5777981490571462e-01
+   14 -1.3994974411693033e+00  3.6723581318644940e+00  4.9022891744156372e-01
+   15 -3.6451950102391031e+00  4.1804831124641391e+00 -2.3094319497556559e+00
+   16  1.7762576801244845e+00 -1.7769734947711072e-01  5.6118226682874788e+00
+   17  1.1626295956924018e+00  2.5434335885879951e+00 -4.1298909753889967e+00
+   18  2.6370967308167081e-01  4.8174395544262394e-01  3.2879300848711188e+00
+   19 -1.2180668170296169e+00 -2.0218982136836656e+00 -3.8444674827692210e-01
+   20 -6.1734234441618661e+00 -8.7047552939678141e-02  7.4088977580926274e-01
+   21  2.2527604735738231e+00  9.2512650808085084e-01 -2.7596546519202407e+00
+   22 -5.0794028512678571e+00  3.2609137644938517e+00 -3.9745643191135742e+00
+   23  1.8924999787954402e+00  3.3526647080652703e+00  1.2248568956854238e+00
+   24  1.5743771798508370e+00  1.3293691279058382e+00  2.6631027667815861e+00
+   25  8.3110919554353102e-01 -1.1460141213930673e-01  1.4368370342964809e+00
+   26 -4.7991049590854340e-01 -6.7362488036409351e-01  1.2327946774343894e+00
+   27  1.9900570741156840e+00 -5.0620387120655386e-01  1.5762394195123659e+00
+   28  5.7701286079972869e-01  1.3187742380597833e+00  4.1298244053155067e+00
+   29 -3.0416482921788530e+00  9.1958118398971411e-01 -1.1418981151511567e+00
+   30 -1.5986340571260498e+00  1.2172058599377520e+00 -8.9839567436920520e-01
+   31 -1.6221367664137194e+00  1.4053388522714974e+00 -4.1030835758060596e-01
+   32 -3.3999213065003993e+00  5.4646623792746152e-01 -4.9970596852221305e-01
+   33  4.3374523080961529e+00 -2.0526192390847209e+00  2.7863621822774500e+00
+   34  3.6899967841270293e-01 -9.7647299317203395e-02  3.7849093017581542e-01
+   35  1.2474956459695270e+00 -1.6786310914897268e-01  2.5255688468043052e+00
+   36  1.9423002050769304e-02 -2.5811032787101440e+00 -5.3464409483951571e-02
+   37 -1.7991755427583054e+00  1.7326288527074167e+00 -2.3172591544605829e+00
+   38 -2.6635345675769728e-01 -4.5619472453099841e-01  2.9146619578940203e-01
+   39  2.2040425723147274e+00 -1.2990665525340543e+00 -4.1031233229148558e+00
+   40  3.8636879669801210e+00 -1.9428932057790562e+00 -1.2090029697953577e+00
+   41  6.9184862237524403e-02 -5.5563025877752559e-01 -1.0104421056432389e+00
+   42 -4.1077204863643084e+00 -1.9092260113246491e+00 -2.7778884595397102e-01
+   43  6.9234276922332216e-01 -5.1959961010562941e+00 -3.8252772225624965e-01
+   44  3.1974368019347907e+00 -3.7333126721157721e+00  1.1927602690968555e+00
+   45 -1.0979421463666958e+00  1.4281871410588294e+00 -2.7844688870636198e+00
+   46 -2.3123927283410217e-01 -1.6246499267294727e+00  4.6068188624710249e+00
+   47  2.4575638270171472e+00  1.3529111936752540e+00  8.5779610605164602e-01
+   48  1.3053149069961458e+00  5.5515699432490606e-01 -3.4671208564970524e-01
+   49 -1.6274632987918134e+00 -4.7057286351454106e+00 -2.4249279782812714e+00
+   50  5.4224455439262353e-03  2.9897586979430182e+00 -1.3950914387971656e+00
+   51 -1.2459066473548797e+00  2.9456460712366872e+00  3.7288916669729959e+00
+   52  4.2616245425615027e+00 -4.4802874559509265e+00  4.4417404910060432e+00
+   53  2.7936251596841610e+00  2.8362368635929394e+00  1.5493162393308042e+00
+   54  2.4623429186012760e+00 -2.8582750315396499e+00 -1.7184511417663617e+00
+   55  8.8879734150460621e-01 -2.9956850724190431e+00 -3.5690867805221691e+00
+   56 -4.2180992335342188e-01  2.9462851508525667e-01 -2.1026878944189669e+00
+   57  1.9534125277666264e-01 -1.1222033415899244e+00 -3.0127694733977195e-01
+   58  2.7751167493305635e+00 -9.6251009716841907e-01  1.2847140239740573e+00
+   59  2.7332664162886871e+00  1.6874002693437411e+00 -1.8630367163899653e+00
+   60 -1.9920742303178280e+00 -5.1976595137487056e+00 -2.5715712256855774e+00
+   61 -3.9186643718089481e-01  1.8941052818415300e+00 -7.2852310082079819e-01
+   62 -2.6017296078018801e+00  2.4477411514482652e+00 -2.1740532348808843e+00
+   63  1.6751774499211569e+00 -2.9786131173037518e+00 -4.4746311293689334e-02
+   64  2.2350712682686358e+00  2.4856397598318183e+00  6.0442073184431804e+00
+run_vdwl: -258.49958453100083
+run_coul: 0
+run_stress: ! |2-
+   6.4308197607512207e+00  8.9800199663285003e+00  1.6644361563236384e+01 -5.0072799407290933e+00  3.4219821356106827e+01  1.0492826840671752e+00
+run_forces: ! |2
+    1 -7.5937225945190234e-01  3.0453338820624740e+00  1.7588997466292104e+00
+    2 -2.5842358982706335e+00 -6.4961465564215615e-01 -2.0836136472867430e+00
+    3  6.1692053064567098e-01 -1.7923404289169326e-01 -2.5776384969855004e-01
+    4 -1.8642434203060627e+00  2.9689111967459501e+00  5.7860631771685955e-01
+    5 -1.3707214670175798e+00 -7.6882987771621170e-01 -3.8201327706454102e-01
+    6  3.5155029154762341e-01  3.3059375310476078e+00  1.0816937673465203e+00
+    7 -1.0031791908375163e+00 -8.6956258364196903e-01  2.2425245701241256e+00
+    8  5.9471905500534855e-02  6.7712638453480301e-01 -9.9455163342971664e-01
+    9  1.3241459971867986e-01 -2.4451165560724939e+00 -2.5688790544877764e+00
+   10  2.7987758741645180e-01 -1.3869445825984155e+00 -2.2737317048352144e+00
+   11  3.0093494239500198e+00 -3.2460329093479796e+00  2.0365059310692528e+00
+   12 -5.2407962483722299e+00 -2.9126882828373892e+00 -2.3181917992781393e+00
+   13 -2.9313171711099439e-01  5.1682815536825712e+00 -9.3178794843042834e-01
+   14 -1.4205609886004000e+00  3.6728355746142340e+00  4.7973399106847658e-01
+   15 -3.6438539671591443e+00  4.1738585973197599e+00 -2.2995365264114183e+00
+   16  1.7665430073015751e+00 -1.6683625231758512e-01  5.5980371264386779e+00
+   17  1.1609247141613361e+00  2.5445069687633297e+00 -4.1101937186844282e+00
+   18  2.3250564926703476e-01  5.0119516573698042e-01  3.2999642189792335e+00
+   19 -1.2455755116140015e+00 -2.0483645027853901e+00 -3.9915953456528291e-01
+   20 -6.1533476323819176e+00 -1.0336110065476101e-01  7.2207408198501200e-01
+   21  2.2580812272923181e+00  8.8665782626079470e-01 -2.7867801726837302e+00
+   22 -5.0715437260287493e+00  3.2720805913066657e+00 -3.9870515109961557e+00
+   23  1.9067384153660658e+00  3.3666024181351721e+00  1.2360966484469924e+00
+   24  1.6076366668181858e+00  1.3129049141466480e+00  2.6481286770383776e+00
+   25  8.2849608748715486e-01 -1.0946573630945597e-01  1.4137379100581711e+00
+   26 -4.9245162995242892e-01 -6.5633188499443507e-01  1.2397189435323859e+00
+   27  2.0002065581614117e+00 -5.2635572637485362e-01  1.5812234025897816e+00
+   28  5.6469856770107940e-01  1.3419655834852620e+00  4.1390158667617349e+00
+   29 -3.0414702840545953e+00  9.2717141811819714e-01 -1.1446412927789829e+00
+   30 -1.5780449202280824e+00  1.1972994610432426e+00 -9.0937832538133057e-01
+   31 -1.6135468935693842e+00  1.4097747955859368e+00 -4.1013831752390606e-01
+   32 -3.3839861094059622e+00  5.3294244523702139e-01 -5.1150418397474551e-01
+   33  4.3179202422054441e+00 -2.0530236039826488e+00  2.7909047875298785e+00
+   34  3.6044667063424402e-01 -9.6636899664461151e-02  3.8719887922396817e-01
+   35  1.2574806392912077e+00 -1.5474474915574327e-01  2.5284696614857665e+00
+   36 -9.2507293281699435e-03 -2.5688826605251358e+00 -8.8917022692736422e-02
+   37 -1.7874734690551621e+00  1.7150271178623466e+00 -2.3271057624984728e+00
+   38 -2.4661620491429920e-01 -4.4857619628292789e-01  3.0090275228821284e-01
+   39  2.1876463817081504e+00 -1.2953665685720137e+00 -4.1070251548877099e+00
+   40  3.8954619284501790e+00 -1.9483835119233022e+00 -1.2227531289487130e+00
+   41  9.7565025130134986e-02 -5.2646053136013171e-01 -9.8280124384883216e-01
+   42 -4.1063684977228627e+00 -1.9251952046358491e+00 -2.9901720087297745e-01
+   43  6.7939692719606781e-01 -5.1874569217896553e+00 -3.9562141806867668e-01
+   44  3.2038887558519624e+00 -3.7312345150848865e+00  1.1791192854681274e+00
+   45 -1.1219574440264011e+00  1.4017870123386453e+00 -2.7737869798443744e+00
+   46 -2.3209294883240861e-01 -1.6182897275509909e+00  4.6296975808382292e+00
+   47  2.4602350215523230e+00  1.3452019889417968e+00  8.6358301807951909e-01
+   48  1.3093376440442195e+00  5.7371015819454974e-01 -3.5578408565068542e-01
+   49 -1.6696474765984912e+00 -4.7474039477977534e+00 -2.4607694981777111e+00
+   50  1.2989593641085762e-02  2.9812087098985032e+00 -1.4123464138675532e+00
+   51 -1.2853374902017072e+00  2.9768731587433566e+00  3.7403754374802136e+00
+   52  4.2768627438095717e+00 -4.4665207635060362e+00  4.4526942886425624e+00
+   53  2.8263576162367916e+00  2.8711821643474851e+00  1.6198032393140251e+00
+   54  2.4557393026757937e+00 -2.8576870371250473e+00 -1.7106753514157176e+00
+   55  8.7016650440838128e-01 -2.9993943594233770e+00 -3.5406400607258579e+00
+   56 -4.2720269240408387e-01  2.6284724466018883e-01 -2.0965871396618163e+00
+   57  1.8938909101993043e-01 -1.1500277319075998e+00 -3.0413618657653302e-01
+   58  2.7772395410738175e+00 -9.4351277181421511e-01  1.2588196612829905e+00
+   59  2.7573808001442890e+00  1.7074123239008328e+00 -1.8649940082533623e+00
+   60 -2.0326029067319991e+00 -5.2224816026297418e+00 -2.6126651787431188e+00
+   61 -3.8509493124293104e-01  1.9073567822530930e+00 -7.1625738092917579e-01
+   62 -2.6004175741383238e+00  2.4418292628003044e+00 -2.1615478367946075e+00
+   63  1.6782508782162848e+00 -3.0101538006328594e+00 -7.1986308168993651e-02
+   64  2.2749536899334060e+00  2.5303495677814132e+00  6.0668040667204073e+00
+...

From 6f3f1dba6e3f2b05c3d68ad94ff81a73177d270f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Jul 2022 19:05:58 -0400
Subject: [PATCH 517/585] more documentation tweaks

---
 doc/src/pair_sw.rst | 55 +++++++++++++++++++++++++++------------------
 1 file changed, 33 insertions(+), 22 deletions(-)

diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index b2305dab5e..c456b2f422 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -134,15 +134,17 @@ three-body term of the potential is calculated.  The default value is
 but not available for the *sw/mod* and :doc:`sw/angle/table
 <pair_sw_angle_table>` pair style variants.  To turn off the threebody
 contributions all :math:`\lambda_{ijk}` parameters from the potential
-file are forcibly set to 0.  In addition the pair style implementations
+file are forcibly set to 0.  In addition the pair style implementation
 may employ code optimizations for the *threebody off* setting that can
-result in significant speedups versus the default.
+result in significant speedups versus the default.  These code optimizations
+are currently only available for the MANYBODY and OPENMP packages.
 
-Only a single pair_coeff command is used with the *sw* and *sw/mod* styles
-which specifies a Stillinger-Weber potential file with parameters for all
-needed elements.  These are mapped to LAMMPS atom types by specifying
-N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
+Only a single pair_coeff command is used with the *sw* and *sw/mod*
+styles which specifies a Stillinger-Weber potential file with parameters
+for all needed elements, except for when the *threebody off* setting is
+used (see note below).  These are mapped to LAMMPS atom types by
+specifying N additional arguments after the filename in the pair_coeff
+command, where N is the number of LAMMPS atom types:
 
 * filename
 * N element names = mapping of SW elements to atom types
@@ -157,20 +159,20 @@ pair_coeff command:
 
 .. code-block:: LAMMPS
 
+   pair_style sw
    pair_coeff * * SiC.sw Si Si Si C
 
 The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
-The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
-element in the SW file.  The final C argument maps LAMMPS atom type 4
-to the C element in the SW file.  If a mapping value is specified as
-NULL, the mapping is not performed.  This can be used when a *sw*
+The first three Si arguments map LAMMPS atom types 1, 2, and 3 to the Si
+element in the SW file.  The final C argument maps LAMMPS atom type 4 to
+the C element in the SW file.  If an argument value is specified as
+NULL, the mapping is not performed.  This can be used when an *sw*
 potential is used as part of the *hybrid* pair style.  The NULL values
-are placeholders for atom types that will be used with other
-potentials.
+are placeholders for atom types that will be used with other potentials.
 
 .. note::
 
-   When the *skip_threebody on* keyword is used, multiple pair_coeff commands may 
+   When the *threebody off* keyword is used, multiple pair_coeff commands may
    be used to specific the pairs of atoms which don't require three-body term.
    In these cases, the first 2 arguments are not required to be \* \*.
 
@@ -276,30 +278,39 @@ described above from values in the potential file.
 This pair style does not support the :doc:`pair_modify <pair_modify>`
 shift, table, and tail options.
 
-This pair style does not write its information to :doc:`binary restart files <restart>`, since it is stored in potential files.  Thus, you
-need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
+This pair style does not write its information to :doc:`binary restart
+files <restart>`, since it is stored in potential files.  Thus, you need
+to re-specify the pair_style and pair_coeff commands in an input script
+that reads a restart file.
 
 This pair style can only be used via the *pair* keyword of the
 :doc:`run_style respa <run_style>` command.  It does not support the
 *inner*, *middle*, *outer* keywords.
 
+The single() function of the *sw* pair style is only enabled and
+supported for the case of the *threebody off* setting.
+
 ----------
 
 Restrictions
 """"""""""""
 
-This pair style is part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+This pair style is part of the MANYBODY package.  It is only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
 
 This pair style requires the :doc:`newton <newton>` setting to be "on"
 for pair interactions.
 
 The Stillinger-Weber potential files provided with LAMMPS (see the
 potentials directory) are parameterized for metal :doc:`units <units>`.
-You can use the SW potential with any LAMMPS units, but you would need
-to create your own SW potential file with coefficients listed in the
-appropriate units if your simulation does not use "metal" units.
+You can use the sw or sw/mod pair styles with any LAMMPS units, but you
+would need to create your own SW potential file with coefficients listed
+in the appropriate units if your simulation does not use "metal" units.
+If the potential file contains a 'UNITS:' metadata tag in the first line
+of the potential file, then LAMMPS can convert it transparently between
+"metal" and "real" units.
+
 
 Related commands
 """"""""""""""""

From ea48b031a48fad37537cf9f247618f48d9b3ae08 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Jul 2022 21:24:25 -0400
Subject: [PATCH 518/585] must not run hybrid styles with GPU package that use
 the same pair style twice

---
 unittest/force-styles/tests/manybody-pair-sw_twothree.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/manybody-pair-sw_twothree.yaml b/unittest/force-styles/tests/manybody-pair-sw_twothree.yaml
index 68faad2b8b..0a7c60a892 100644
--- a/unittest/force-styles/tests/manybody-pair-sw_twothree.yaml
+++ b/unittest/force-styles/tests/manybody-pair-sw_twothree.yaml
@@ -2,7 +2,7 @@
 lammps_version: 23 Jun 2022
 date_generated: Sat Jul  2 18:29:21 2022
 epsilon: 1e-10
-skip_tests:
+skip_tests: gpu
 prerequisites: ! |
   pair sw
 pre_commands: ! |

From 886d95c32dc50162d6a169ef6310fe5b8e7a04c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Jul 2022 22:25:11 -0400
Subject: [PATCH 519/585] clang-tidy fixes

---
 src/AMOEBA/amoeba_convolution.cpp   |   8 +--
 src/AMOEBA/amoeba_file.cpp          |  94 ++++++++++++------------
 src/AMOEBA/angle_amoeba.cpp         |   2 +-
 src/AMOEBA/atom_vec_amoeba.cpp      |   2 +-
 src/AMOEBA/fix_amoeba_bitorsion.h   |  66 ++++++++---------
 src/AMOEBA/fix_amoeba_pitorsion.cpp |   2 +-
 src/AMOEBA/improper_amoeba.cpp      |   2 +-
 src/AMOEBA/pair_amoeba.cpp          | 106 ++++++++++++++--------------
 src/AMOEBA/pair_amoeba.h            |  34 ++++-----
 src/fix_store.cpp                   |   6 +-
 src/pair_hybrid.h                   |   2 +-
 src/special.cpp                     |   2 +-
 12 files changed, 163 insertions(+), 163 deletions(-)

diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp
index 9c8f728f99..ea6b9d5293 100644
--- a/src/AMOEBA/amoeba_convolution.cpp
+++ b/src/AMOEBA/amoeba_convolution.cpp
@@ -228,12 +228,12 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
     memory->create3d_offset(grid_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
                             nxlo_out,nxhi_out,"amoeba:grid_brick");
     grid_brick_start = &grid_brick[nzlo_out][nylo_out][nxlo_out];
-    cgrid_brick = NULL;
+    cgrid_brick = nullptr;
   } else {
     memory->create4d_offset_last(cgrid_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
                                  nxlo_out,nxhi_out,2,"amoeba:cgrid_brick");
     grid_brick_start = &cgrid_brick[nzlo_out][nylo_out][nxlo_out][0];
-    grid_brick = NULL;
+    grid_brick = nullptr;
   }
 
   memory->create(grid_fft,ngrid_either,"amoeba:grid_fft");
@@ -283,7 +283,7 @@ void *AmoebaConvolution::zero()
 
 void *AmoebaConvolution::zero_3d()
 {
-  if (!grid_brick) return NULL;
+  if (!grid_brick) return nullptr;
   memset(&(grid_brick[nzlo_out][nylo_out][nxlo_out]),0,
          nbrick_ghosts*sizeof(FFT_SCALAR));
   return (void *) grid_brick;
@@ -293,7 +293,7 @@ void *AmoebaConvolution::zero_3d()
 
 void *AmoebaConvolution::zero_4d()
 {
-  if (!cgrid_brick) return NULL;
+  if (!cgrid_brick) return nullptr;
   memset(&(cgrid_brick[nzlo_out][nylo_out][nxlo_out][0]),0,
          2*nbrick_ghosts*sizeof(FFT_SCALAR));
   return (void *) cgrid_brick;
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index dc37eff756..9359e5711c 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -85,7 +85,7 @@ void PairAmoeba::read_prmfile(char *filename)
 
   if (me == 0) {
     fptr = utils::open_potential(filename,lmp,nullptr);
-    if (fptr == NULL) {
+    if (fptr == nullptr) {
       char str[128];
       snprintf(str,128,"Cannot open AMOEBA PRM file %s",filename);
       error->one(FLERR,str);
@@ -102,7 +102,7 @@ void PairAmoeba::read_prmfile(char *filename)
   int atomtype_flag = 0;
   int section;
 
-  while (1) {
+  while (true) {
     if (me == 0) n = read_section_name(fptr,line);
     MPI_Bcast(&n,1,MPI_INT,0,world);
     if (n < 0) break;
@@ -148,7 +148,7 @@ void PairAmoeba::read_prmfile(char *filename)
 
     nextflag = 0;
 
-    while (1) {
+    while (true) {
       if (me == 0) n = read_section_line(fptr,line,nextflag,next);
       MPI_Bcast(&n,1,MPI_INT,0,world);
       if (n < 0) break;
@@ -264,7 +264,7 @@ void PairAmoeba::read_keyfile(char *filename)
   char line[MAXLINE];
   if (me == 0) {
     fptr = utils::open_potential(filename,lmp,nullptr);
-    if (fptr == NULL)
+    if (fptr == nullptr)
       error->one(FLERR,"Cannot open AMOEBA key file {}: {}",filename, utils::getsyserror());
   }
 
@@ -273,7 +273,7 @@ void PairAmoeba::read_keyfile(char *filename)
   int n;
   char *ptr,*keyword;
 
-  while (1) {
+  while (true) {
     if (me == 0) {
       ptr = fgets(line,MAXLINE,fptr);
       if (!ptr) n = -1;
@@ -556,7 +556,7 @@ int PairAmoeba::read_section_name(FILE *fp, char *line)
   char **words;
   int nwords;
 
-  while (1) {
+  while (true) {
     ptr = fgets(line,MAXLINE,fp);
     if (!ptr) return -1;
     if (strspn(line," \t\n\r") == strlen(line)) continue;
@@ -612,10 +612,10 @@ int PairAmoeba::read_section_line(FILE *fp, char *line,
   char **words,**words_next;
   int nwords, nwords_next;
 
-  copy = copy_next = NULL;
-  words = words_next = NULL;
+  copy = copy_next = nullptr;
+  words = words_next = nullptr;
 
-  while (1) {
+  while (true) {
     if (nextflag) {
       strcpy(line,next);
       nextflag = 0;
@@ -634,11 +634,11 @@ int PairAmoeba::read_section_line(FILE *fp, char *line,
     if (strstr(words[0],"#") || strstr(words[0],"!!") || !isalpha(words[0][0])) {
       delete[] words;
       delete[] copy;
-      words = NULL;
-      copy = NULL;
+      words = nullptr;
+      copy = nullptr;
       continue;
     }
-    while (1) {
+    while (true) {
       ptr = fgets(next,MAXLINE,fp);
       if (!ptr) {
         nextflag = 0;
@@ -1236,48 +1236,48 @@ void PairAmoeba::initialize_type_class()
 
   // per type data
 
-  amtype_defined = NULL;
-  amtype2class = NULL;
-  atomic_num = NULL;
-  valence = NULL;
-  am_mass = NULL;
-  am_q = NULL;
-  am_mu = NULL;
-  npolgroup = NULL;
-  polgroup = NULL;
-  polarity = NULL;
-  pdamp = NULL;
-  thole = NULL;
-  dirdamp = NULL;
-  sizpr = NULL;
-  dmppr = NULL;
-  elepr = NULL;
+  amtype_defined = nullptr;
+  amtype2class = nullptr;
+  atomic_num = nullptr;
+  valence = nullptr;
+  am_mass = nullptr;
+  am_q = nullptr;
+  am_mu = nullptr;
+  npolgroup = nullptr;
+  polgroup = nullptr;
+  polarity = nullptr;
+  pdamp = nullptr;
+  thole = nullptr;
+  dirdamp = nullptr;
+  sizpr = nullptr;
+  dmppr = nullptr;
+  elepr = nullptr;
 
-  nmultiframe = NULL;
-  mpaxis = NULL;
-  xpole = NULL;
-  ypole = NULL;
-  zpole = NULL;
-  fpole = NULL;
+  nmultiframe = nullptr;
+  mpaxis = nullptr;
+  xpole = nullptr;
+  ypole = nullptr;
+  zpole = nullptr;
+  fpole = nullptr;
 
   // per class data
 
-  amclass_defined = NULL;
-  vdwl_eps = NULL;
-  vdwl_sigma = NULL;
-  kred = NULL;
-  csix = NULL;
-  adisp = NULL;
-  chgct = NULL;
-  dmpct = NULL;
-  pcore = NULL;
-  palpha = NULL;
+  amclass_defined = nullptr;
+  vdwl_eps = nullptr;
+  vdwl_sigma = nullptr;
+  kred = nullptr;
+  csix = nullptr;
+  adisp = nullptr;
+  chgct = nullptr;
+  dmpct = nullptr;
+  pcore = nullptr;
+  palpha = nullptr;
 
   // other
 
-  vdwl_class_pair = NULL;
-  vdwl_sigma_pair = NULL;
-  vdwl_eps_pair = NULL;
+  vdwl_class_pair = nullptr;
+  vdwl_sigma_pair = nullptr;
+  vdwl_eps_pair = nullptr;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index ca32d37fe3..1376dbcd5c 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -697,7 +697,7 @@ void AngleAmoeba::init_style()
 {
   // check if PairAmoeba or PairHippo disabled angle or Urey-Bradley terms
 
-  Pair *pair = NULL;
+  Pair *pair = nullptr;
   pair = force->pair_match("amoeba",1,0);
   if (!pair) pair = force->pair_match("hippo",1,0);
 
diff --git a/src/AMOEBA/atom_vec_amoeba.cpp b/src/AMOEBA/atom_vec_amoeba.cpp
index b84ca7ab1e..eb6935a9dd 100644
--- a/src/AMOEBA/atom_vec_amoeba.cpp
+++ b/src/AMOEBA/atom_vec_amoeba.cpp
@@ -62,7 +62,7 @@ AtomVecAmoeba::AtomVecAmoeba(LAMMPS *lmp) : AtomVec(lmp)
   setup_fields();
 
   bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0;
-  bond_negative = angle_negative = dihedral_negative = improper_negative = NULL;
+  bond_negative = angle_negative = dihedral_negative = improper_negative = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
index d401f864bd..2a94891d03 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.h
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -27,51 +27,51 @@ class FixAmoebaBiTorsion : public Fix {
  public:
   FixAmoebaBiTorsion(class LAMMPS *, int, char **);
   ~FixAmoebaBiTorsion();
-  int setmask();
-  void init();
-  void setup(int);
-  void setup_pre_neighbor();
-  void setup_pre_reverse(int, int);
-  void min_setup(int);
-  void pre_neighbor();
-  void pre_reverse(int, int);
-  void post_force(int);
-  void post_force_respa(int, int, int);
-  void min_post_force(int);
-  double compute_scalar();
+  int setmask() override;
+  void init() override;
+  void setup(int) override;
+  void setup_pre_neighbor() override;
+  void setup_pre_reverse(int, int) override;
+  void min_setup(int) override;
+  void pre_neighbor() override;
+  void pre_reverse(int, int) override;
+  void post_force(int) override;
+  void post_force_respa(int, int, int) override;
+  void min_post_force(int) override;
+  double compute_scalar() override;
 
-  void read_data_header(char *);
-  void read_data_section(char *, int, char *, tagint);
-  bigint read_data_skip_lines(char *);
-  void write_data_header(FILE *, int);
-  void write_data_section_size(int, int &, int &);
-  void write_data_section_pack(int, double **);
-  void write_data_section_keyword(int, FILE *);
-  void write_data_section(int, FILE *, int, double **, int);
+  void read_data_header(char *) override;
+  void read_data_section(char *, int, char *, tagint) override;
+  bigint read_data_skip_lines(char *) override;
+  void write_data_header(FILE *, int) override;
+  void write_data_section_size(int, int &, int &) override;
+  void write_data_section_pack(int, double **) override;
+  void write_data_section_keyword(int, FILE *) override;
+  void write_data_section(int, FILE *, int, double **, int) override;
 
-  void write_restart(FILE *);
-  void restart(char *);
-  int pack_restart(int, double *);
-  void unpack_restart(int, int);
-  int size_restart(int);
-  int maxsize_restart();
+  void write_restart(FILE *) override;
+  void restart(char *) override;
+  int pack_restart(int, double *) override;
+  void unpack_restart(int, int) override;
+  int size_restart(int) override;
+  int maxsize_restart() override;
 
-  void grow_arrays(int);
-  void copy_arrays(int, int, int);
-  void set_arrays(int);
+  void grow_arrays(int) override;
+  void copy_arrays(int, int, int) override;
+  void set_arrays(int) override;
   int pack_border(int, int *, double *) override;
   int unpack_border(int, int, double *) override;
-  int pack_exchange(int, double *);
-  int unpack_exchange(int, double *);
+  int pack_exchange(int, double *) override;
+  int unpack_exchange(int, double *) override;
 
-  double memory_usage();
+  double memory_usage() override;
 
  private:
   int nprocs, me;
   int eflag_caller;
   int ilevel_respa;
   int disable;
-  bigint nbitorsions;      // total count of all bitorsions in system
+  bigint nbitorsions;    // total count of all bitorsions in system
   double ebitorsion;
   double onefifth;
 
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index 967972fad7..e5c19b43c2 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -152,7 +152,7 @@ void FixAmoebaPiTorsion::init()
 
   // check if PairAmoeba or PairHippo disabled pitorsion terms
 
-  Pair *pair = NULL;
+  Pair *pair = nullptr;
   pair = force->pair_match("amoeba",1,0);
   if (!pair) pair = force->pair_match("hippo",1,0);
 
diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index 2b39214642..df3a6584cf 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -284,7 +284,7 @@ void ImproperAmoeba::init_style()
 {
   // check if PairAmoeba disabled improper terms
 
-  Pair *pair = NULL;
+  Pair *pair = nullptr;
   pair = force->pair_match("amoeba",1,0);
   if (!pair) pair = force->pair_match("hippo",1,0);
   if (!pair) error->all(FLERR,"Improper amoeba could not find pair amoeba/hippo");
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index dcbd3ab556..9d6695a6e0 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -68,67 +68,67 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
   // force field settings
 
   nmax = 0;
-  xaxis2local = yaxis2local = zaxis2local = NULL;
-  rpole = NULL;
-  tq = NULL;
+  xaxis2local = yaxis2local = zaxis2local = nullptr;
+  rpole = nullptr;
+  tq = nullptr;
 
-  red2local = NULL;
-  xred = NULL;
+  red2local = nullptr;
+  xred = nullptr;
 
-  uind = uinp = udirp = NULL;
-  uopt = uoptp = NULL;
-  fopt = foptp = NULL;
-  field = fieldp = NULL;
-  ufld = dufld = NULL;
-  rsd = rsdp = NULL;
-  zrsd = zrsdp = NULL;
+  uind = uinp = udirp = nullptr;
+  uopt = uoptp = nullptr;
+  fopt = foptp = nullptr;
+  field = fieldp = nullptr;
+  ufld = dufld = nullptr;
+  rsd = rsdp = nullptr;
+  zrsd = zrsdp = nullptr;
 
-  cmp = fmp = NULL;
-  cphi = fphi = NULL;
+  cmp = fmp = nullptr;
+  cphi = fphi = nullptr;
 
-  poli = NULL;
-  conj = conjp = NULL;
-  vec = vecp = NULL;
-  udir = usum = usump = NULL;
+  poli = nullptr;
+  conj = conjp = nullptr;
+  vec = vecp = nullptr;
+  udir = usum = usump = nullptr;
 
-  fuind = fuinp = NULL;
-  fdip_phi1 = fdip_phi2 = fdip_sum_phi = NULL;
-  dipfield1 = dipfield2 = NULL;
+  fuind = fuinp = nullptr;
+  fdip_phi1 = fdip_phi2 = fdip_sum_phi = nullptr;
+  dipfield1 = dipfield2 = nullptr;
 
-  fphid = fphip = NULL;
-  fphidp = cphidp = NULL;
+  fphid = fphip = nullptr;
+  fphidp = cphidp = nullptr;
 
   bsordermax = 0;
-  thetai1 = thetai2 = thetai3 = NULL;
-  bsmod1 = bsmod2 = bsmod3 = NULL;
-  bsbuild = NULL;
-  igrid = NULL;
-  m_kspace = p_kspace = pc_kspace = d_kspace = NULL;
-  i_kspace = ic_kspace = NULL;
+  thetai1 = thetai2 = thetai3 = nullptr;
+  bsmod1 = bsmod2 = bsmod3 = nullptr;
+  bsbuild = nullptr;
+  igrid = nullptr;
+  m_kspace = p_kspace = pc_kspace = d_kspace = nullptr;
+  i_kspace = ic_kspace = nullptr;
 
-  numneigh_dipole = NULL;
-  firstneigh_dipole = NULL;
-  firstneigh_dipdip = NULL;
-  ipage_dipole = NULL;
-  dpage_dipdip = NULL;
+  numneigh_dipole = nullptr;
+  firstneigh_dipole = nullptr;
+  firstneigh_dipdip = nullptr;
+  ipage_dipole = nullptr;
+  dpage_dipdip = nullptr;
 
-  numneigh_precond = NULL;
-  firstneigh_precond = NULL;
-  ipage_precond = NULL;
+  numneigh_precond = nullptr;
+  firstneigh_precond = nullptr;
+  ipage_precond = nullptr;
 
-  firstneigh_pcpc = NULL;
-  dpage_pcpc = NULL;
+  firstneigh_pcpc = nullptr;
+  dpage_pcpc = nullptr;
 
-  qfac = NULL;
-  gridfft1 = NULL;
+  qfac = nullptr;
+  gridfft1 = nullptr;
 
   initialize_type_class();
   initialize_vdwl();
   initialize_smallsize();
 
-  forcefield = NULL;
+  forcefield = nullptr;
 
-  id_pole = id_udalt = id_upalt = NULL;
+  id_pole = id_udalt = id_upalt = nullptr;
 
   nualt = 0;
   first_flag = 1;
@@ -640,7 +640,7 @@ void PairAmoeba::coeff(int narg, char **arg)
 
   set_defaults();
   read_prmfile(arg[2]);
-  if (narg == 3) read_keyfile(NULL);
+  if (narg == 3) read_keyfile(nullptr);
   else read_keyfile(arg[3]);
 
   // compute Vdwl mixing rules, only for AMOEBA
@@ -1574,7 +1574,7 @@ void PairAmoeba::assign_groups()
 
   int nstack = 0;
   int maxstack = 0;
-  int *stack = NULL;
+  int *stack = nullptr;
 
   tagint **special = atom->special;
   int **nspecial = atom->nspecial;
@@ -1590,7 +1590,7 @@ void PairAmoeba::assign_groups()
 
   // loop until no ghost atom groupIDs are reset
 
-  while (1) {
+  while (true) {
 
     // loop over all atoms and their group neighborhoods
 
@@ -1819,7 +1819,7 @@ void PairAmoeba::precond_neigh()
 
 void PairAmoeba::initialize_vdwl()
 {
-  radmin = radmin4 = epsilon = epsilon4 = NULL;
+  radmin = radmin4 = epsilon = epsilon4 = nullptr;
 }
 
 void PairAmoeba::allocate_vdwl()
@@ -1844,12 +1844,12 @@ void PairAmoeba::deallocate_vdwl()
 
 void PairAmoeba::initialize_smallsize()
 {
-  copt = copm = NULL;
-  a_ualt = ap_ualt = NULL;
-  b_ualt = bp_ualt = NULL;
-  c_ualt = cp_ualt = NULL;
-  bpred = bpredp = bpreds = bpredps = NULL;
-  gear = aspc = NULL;
+  copt = copm = nullptr;
+  a_ualt = ap_ualt = nullptr;
+  b_ualt = bp_ualt = nullptr;
+  c_ualt = cp_ualt = nullptr;
+  bpred = bpredp = bpreds = bpredps = nullptr;
+  gear = aspc = nullptr;
 }
 
 void PairAmoeba::allocate_smallsize()
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 1c3e738b4b..af760e275f 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -31,26 +31,26 @@ namespace LAMMPS_NS {
 class PairAmoeba : public Pair {
  public:
   PairAmoeba(class LAMMPS *);
-  ~PairAmoeba();
-  void compute(int, int);
-  void settings(int, char **);
-  void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
-  void finish();
+  ~PairAmoeba() override;
+  void compute(int, int) override;
+  void settings(int, char **) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  double init_one(int, int) override;
+  void finish() override;
 
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
-  int pack_reverse_comm(int, int, double *);
-  void unpack_reverse_comm(int, int *, double *);
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm(int, int, double *) override;
+  int pack_reverse_comm(int, int, double *) override;
+  void unpack_reverse_comm(int, int *, double *) override;
 
-  void pack_forward_grid(int, void *, int, int *);
-  void unpack_forward_grid(int, void *, int, int *);
-  void pack_reverse_grid(int, void *, int, int *);
-  void unpack_reverse_grid(int, void *, int, int *);
+  void pack_forward_grid(int, void *, int, int *) override;
+  void unpack_forward_grid(int, void *, int, int *) override;
+  void pack_reverse_grid(int, void *, int, int *) override;
+  void unpack_reverse_grid(int, void *, int, int *) override;
 
-  void *extract(const char *, int &);
-  double memory_usage();
+  void *extract(const char *, int &) override;
+  double memory_usage() override;
 
  protected:
   int nmax;                // allocation for owned+ghost
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index 9240270b02..a80c9b0b56 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -80,9 +80,9 @@ vstore(nullptr), astore(nullptr), rbuf(nullptr)
     nbytes = n2*n3 * sizeof(double);
   }
 
-  vstore = NULL;
-  astore = NULL;
-  tstore = NULL;
+  vstore = nullptr;
+  astore = nullptr;
+  tstore = nullptr;
 
   // allocate data struct and restart buffer rbuf
   // for PERATOM, register with Atom class
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index fdcd408ea7..e66cc4d3f6 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -46,7 +46,7 @@ class PairHybrid : public Pair {
   void init_style() override;
   double init_one(int, int) override;
   void setup() override;
-  void finish();
+  void finish() override;
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
   double single(int, int, int, int, double, double, double, double &) override;
diff --git a/src/special.cpp b/src/special.cpp
index 4882b5752b..a7153b99d9 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -35,7 +35,7 @@ Special::Special(LAMMPS *lmp) : Pointers(lmp)
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
 
-  onetwo = onethree = onefour = onefive = NULL;
+  onetwo = onethree = onefour = onefive = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */

From 3399e1d0d3e1b23e1fa14d75e2edca3b142ad1a8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 3 Jul 2022 06:53:03 -0400
Subject: [PATCH 520/585] add override parameters to overridden virtual
 functions

---
 src/AMOEBA/angle_amoeba.h         | 20 +++++----
 src/AMOEBA/atom_vec_amoeba.h      | 14 +++----
 src/AMOEBA/fix_amoeba_bitorsion.h |  4 +-
 src/AMOEBA/fix_amoeba_pitorsion.h | 67 +++++++++++++++----------------
 src/AMOEBA/improper_amoeba.h      | 16 ++++----
 src/AMOEBA/pair_amoeba.h          |  2 -
 src/AMOEBA/pair_hippo.h           |  2 -
 7 files changed, 56 insertions(+), 69 deletions(-)

diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
index 52376ff1a8..de9bd42ca5 100644
--- a/src/AMOEBA/angle_amoeba.h
+++ b/src/AMOEBA/angle_amoeba.h
@@ -27,15 +27,15 @@ namespace LAMMPS_NS {
 class AngleAmoeba : public Angle {
  public:
   AngleAmoeba(class LAMMPS *);
-  virtual ~AngleAmoeba();
-  void compute(int, int);
-  void coeff(int, char **);
-  void init_style();
-  double equilibrium_angle(int);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  void write_data(FILE *);
-  double single(int, int, int, int);
+  ~AngleAmoeba() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  double equilibrium_angle(int) override;
+  void write_restart(FILE *) override;
+  void read_restart(FILE *) override;
+  void write_data(FILE *) override;
+  double single(int, int, int, int) override;
 
  protected:
   int *pflag, *ubflag;
@@ -52,8 +52,6 @@ class AngleAmoeba : public Angle {
   void tinker_urey_bradley(int, int, int, int);
   void allocate();
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/AMOEBA/atom_vec_amoeba.h b/src/AMOEBA/atom_vec_amoeba.h
index cb1f76cae3..a80d4c4b61 100644
--- a/src/AMOEBA/atom_vec_amoeba.h
+++ b/src/AMOEBA/atom_vec_amoeba.h
@@ -27,13 +27,13 @@ namespace LAMMPS_NS {
 class AtomVecAmoeba : public AtomVec {
  public:
   AtomVecAmoeba(class LAMMPS *);
-  ~AtomVecAmoeba();
+  ~AtomVecAmoeba() override;
 
-  void grow_pointers();
-  void pack_restart_pre(int);
-  void pack_restart_post(int);
-  void unpack_restart_init(int);
-  void data_atom_post(int);
+  void grow_pointers() override;
+  void pack_restart_pre(int) override;
+  void pack_restart_post(int) override;
+  void unpack_restart_init(int) override;
+  void data_atom_post(int) override;
 
  private:
   int *num_bond, *num_angle, *num_dihedral, *num_improper;
@@ -44,8 +44,6 @@ class AtomVecAmoeba : public AtomVec {
   int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom;
   int *bond_negative, *angle_negative, *dihedral_negative, *improper_negative;
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
index 2a94891d03..f9d1da3b52 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.h
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -26,7 +26,7 @@ namespace LAMMPS_NS {
 class FixAmoebaBiTorsion : public Fix {
  public:
   FixAmoebaBiTorsion(class LAMMPS *, int, char **);
-  ~FixAmoebaBiTorsion();
+  ~FixAmoebaBiTorsion() override;
   int setmask() override;
   void init() override;
   void setup(int) override;
@@ -121,8 +121,6 @@ class FixAmoebaBiTorsion : public Fix {
                double, double &, double &, double &);
   void bcucof(double *, double *, double *, double *, double, double, double[][4]);
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.h b/src/AMOEBA/fix_amoeba_pitorsion.h
index 9c1f46a201..6f78cbe34c 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.h
+++ b/src/AMOEBA/fix_amoeba_pitorsion.h
@@ -26,43 +26,43 @@ namespace LAMMPS_NS {
 class FixAmoebaPiTorsion : public Fix {
  public:
   FixAmoebaPiTorsion(class LAMMPS *, int, char **);
-  ~FixAmoebaPiTorsion();
-  int setmask();
-  void init();
-  void setup(int);
-  void setup_pre_neighbor();
-  void setup_pre_reverse(int, int);
-  void min_setup(int);
-  void pre_neighbor();
-  void pre_reverse(int, int);
-  void post_force(int);
-  void post_force_respa(int, int, int);
-  void min_post_force(int);
-  double compute_scalar();
+  ~FixAmoebaPiTorsion() override;
+  int setmask() override;
+  void init() override;
+  void setup(int) override;
+  void setup_pre_neighbor() override;
+  void setup_pre_reverse(int, int) override;
+  void min_setup(int) override;
+  void pre_neighbor() override;
+  void pre_reverse(int, int) override;
+  void post_force(int) override;
+  void post_force_respa(int, int, int) override;
+  void min_post_force(int) override;
+  double compute_scalar() override;
 
-  void read_data_header(char *);
-  void read_data_section(char *, int, char *, tagint);
-  bigint read_data_skip_lines(char *);
-  void write_data_header(FILE *, int);
-  void write_data_section_size(int, int &, int &);
-  void write_data_section_pack(int, double **);
-  void write_data_section_keyword(int, FILE *);
-  void write_data_section(int, FILE *, int, double **, int);
+  void read_data_header(char *) override;
+  void read_data_section(char *, int, char *, tagint) override;
+  bigint read_data_skip_lines(char *) override;
+  void write_data_header(FILE *, int) override;
+  void write_data_section_size(int, int &, int &) override;
+  void write_data_section_pack(int, double **) override;
+  void write_data_section_keyword(int, FILE *) override;
+  void write_data_section(int, FILE *, int, double **, int) override;
 
-  void write_restart(FILE *);
-  void restart(char *);
-  int pack_restart(int, double *);
-  void unpack_restart(int, int);
-  int size_restart(int);
-  int maxsize_restart();
+  void write_restart(FILE *) override;
+  void restart(char *) override;
+  int pack_restart(int, double *) override;
+  void unpack_restart(int, int) override;
+  int size_restart(int) override;
+  int maxsize_restart() override;
 
-  void grow_arrays(int);
-  void copy_arrays(int, int, int);
-  void set_arrays(int);
-  int pack_exchange(int, double *);
-  int unpack_exchange(int, double *);
+  void grow_arrays(int) override;
+  void copy_arrays(int, int, int) override;
+  void set_arrays(int) override;
+  int pack_exchange(int, double *) override;
+  int unpack_exchange(int, double *) override;
 
-  double memory_usage();
+  double memory_usage() override;
 
  private:
   int nprocs, me;
@@ -94,6 +94,5 @@ class FixAmoebaPiTorsion : public Fix {
   int **pitorsion_list;
 };
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/AMOEBA/improper_amoeba.h b/src/AMOEBA/improper_amoeba.h
index 34ed01ec83..36fdcf4da9 100644
--- a/src/AMOEBA/improper_amoeba.h
+++ b/src/AMOEBA/improper_amoeba.h
@@ -27,13 +27,13 @@ namespace LAMMPS_NS {
 class ImproperAmoeba : public Improper {
  public:
   ImproperAmoeba(class LAMMPS *);
-  ~ImproperAmoeba();
-  void compute(int, int);
-  void coeff(int, char **);
-  void init_style();
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  void write_data(FILE *);
+  ~ImproperAmoeba() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  void write_restart(FILE *) override;
+  void read_restart(FILE *) override;
+  void write_data(FILE *) override;
 
  protected:
   int disable;
@@ -42,8 +42,6 @@ class ImproperAmoeba : public Improper {
 
   virtual void allocate();
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index af760e275f..2383fc6727 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -480,8 +480,6 @@ class PairAmoeba : public Pair {
 
   inline int sbmask15(int j) const { return j >> SBBITS15 & 7; }
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/AMOEBA/pair_hippo.h b/src/AMOEBA/pair_hippo.h
index af54fe071e..e8ad7a14ab 100644
--- a/src/AMOEBA/pair_hippo.h
+++ b/src/AMOEBA/pair_hippo.h
@@ -28,8 +28,6 @@ class PairHippo : public PairAmoeba {
  public:
   PairHippo(class LAMMPS *);
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif

From 82c467d79f06faa1cc982219706fd6500f7f2f66 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 3 Jul 2022 06:53:13 -0400
Subject: [PATCH 521/585] remove debug code

---
 src/AMOEBA/pair_amoeba.cpp | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 9d6695a6e0..08dbb4adc1 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -1750,10 +1751,6 @@ void PairAmoeba::precond_neigh()
   int *ilist,*jlist,*numneigh,**firstneigh;
   int *neighptr;
 
-  // DEBUG
-
-  if (comm->me == 0.0) printf("Reneighbor on step %ld\n",update->ntimestep);
-
   // NOTE: no skin added to cutoff for this shorter neighbor list
   // also note that Tinker (and thus LAMMPS) does not apply the
   //   distance cutoff in the CG iterations in induce.cpp,

From 65797286220a9a5a7184196a37cc2a2c20f12cd0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 3 Jul 2022 06:54:22 -0400
Subject: [PATCH 522/585] apply include file conventions

---
 src/AMOEBA/amoeba_charge_transfer.cpp |  7 ++--
 src/AMOEBA/amoeba_convolution.cpp     | 10 +++---
 src/AMOEBA/amoeba_convolution.h       |  2 --
 src/AMOEBA/amoeba_dispersion.cpp      |  3 +-
 src/AMOEBA/amoeba_file.cpp            | 16 +++++----
 src/AMOEBA/amoeba_hal.cpp             |  7 ++--
 src/AMOEBA/amoeba_induce.cpp          | 11 +++---
 src/AMOEBA/amoeba_kspace.cpp          |  5 ++-
 src/AMOEBA/amoeba_multipole.cpp       |  5 +--
 src/AMOEBA/amoeba_polar.cpp           |  7 ++--
 src/AMOEBA/amoeba_repulsion.cpp       |  7 ++--
 src/AMOEBA/amoeba_utils.cpp           | 10 +++---
 src/AMOEBA/angle_amoeba.cpp           | 13 +++----
 src/AMOEBA/atom_vec_amoeba.cpp        |  1 +
 src/AMOEBA/fix_amoeba_bitorsion.cpp   | 50 +++++++++++++--------------
 src/AMOEBA/fix_amoeba_pitorsion.cpp   | 18 +++++-----
 src/AMOEBA/improper_amoeba.cpp        | 11 +++---
 17 files changed, 103 insertions(+), 80 deletions(-)

diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
index 0c2166d8c8..1528ea348f 100644
--- a/src/AMOEBA/amoeba_charge_transfer.cpp
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -12,10 +13,12 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <cmath>
+
 #include "atom.h"
-#include "neigh_list.h"
 #include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp
index ea6b9d5293..9d08dd6e79 100644
--- a/src/AMOEBA/amoeba_convolution.cpp
+++ b/src/AMOEBA/amoeba_convolution.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -12,14 +13,15 @@
 ------------------------------------------------------------------------- */
 
 #include "amoeba_convolution.h"
-#include "domain.h"
+
 #include "comm.h"
-#include "update.h"
-#include "neighbor.h"
+#include "domain.h"
 #include "fft3d_wrap.h"
-#include "remap_wrap.h"
 #include "gridcomm.h"
 #include "memory.h"
+#include "neighbor.h"
+#include "remap_wrap.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h
index 9f6bb27b74..d7c4f9fbd7 100644
--- a/src/AMOEBA/amoeba_convolution.h
+++ b/src/AMOEBA/amoeba_convolution.h
@@ -81,7 +81,5 @@ class AmoebaConvolution : protected Pointers {
   void debug_scalar(int, const char *);
   void debug_file(int, const char *);
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
index febc475322..4005c3b1bd 100644
--- a/src/AMOEBA/amoeba_dispersion.cpp
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -17,11 +18,11 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "neigh_list.h"
 #include "fft3d_wrap.h"
 #include "math_const.h"
 #include "math_special.h"
 #include "memory.h"
+#include "neigh_list.h"
 
 #include <cmath>
 
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index 9359e5711c..0a379c0ed2 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel ator
    https://www.lammps.org/ Sandia National Laboratories
@@ -12,16 +13,17 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <mpi.h>
+
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "utils.h"
+
 #include <cmath>
 #include <cstring>
 #include <cctype>
-#include "domain.h"
-#include "comm.h"
-#include "force.h"
-#include "memory.h"
-#include "error.h"
-#include "utils.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index 999911671e..21bb7ad099 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -12,10 +13,12 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <cmath>
+
 #include "atom.h"
-#include "neigh_list.h"
 #include "error.h"
+#include "neigh_list.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 9398cbf593..12baf440e1 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -15,15 +16,15 @@
 
 #include "amoeba_convolution.h"
 #include "atom.h"
-#include "domain.h"
 #include "comm.h"
-#include "fix_store.h"
-#include "neigh_list.h"
+#include "domain.h"
+#include "error.h"
 #include "fft3d_wrap.h"
-#include "my_page.h"
+#include "fix_store.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
 
 #include <cmath>
 #include <cstring>
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
index 6f76c7ec51..22b83c1b59 100644
--- a/src/AMOEBA/amoeba_kspace.cpp
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -12,12 +13,14 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <cmath>
+
 #include "atom.h"
 #include "domain.h"
 #include "math_const.h"
 #include "memory.h"
 
+#include <cmath>
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 4b12e14957..5d11bde1ab 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -15,12 +16,12 @@
 
 #include "amoeba_convolution.h"
 #include "atom.h"
-#include "domain.h"
 #include "comm.h"
-#include "neigh_list.h"
+#include "domain.h"
 #include "fft3d_wrap.h"
 #include "math_const.h"
 #include "memory.h"
+#include "neigh_list.h"
 
 #include <cmath>
 #include <cstring>
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index 2dbd941649..f0670ea8c6 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -12,15 +13,15 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include "amoeba_convolution.h"
 
+#include "amoeba_convolution.h"
 #include "atom.h"
-#include "domain.h"
 #include "comm.h"
-#include "neigh_list.h"
+#include "domain.h"
 #include "fft3d_wrap.h"
 #include "math_const.h"
 #include "memory.h"
+#include "neigh_list.h"
 
 #include <cmath>
 #include <cstring>
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index 1cad7caa44..0784a32d0b 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -12,11 +13,13 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <cmath>
+
 #include "atom.h"
 #include "comm.h"
-#include "neigh_list.h"
 #include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 94a9d7fe51..c44c206273 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -12,13 +12,15 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_amoeba.h"
-#include <cmath>
+
 #include "atom.h"
-#include "domain.h"
 #include "comm.h"
-#include "neigh_list.h"
-#include "fix_store.h"
+#include "domain.h"
 #include "error.h"
+#include "fix_store.h"
+#include "neigh_list.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 1376dbcd5c..4b9342f058 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -14,17 +14,18 @@
 
 #include "angle_amoeba.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
-#include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
 #include "force.h"
-#include "pair.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neighbor.h"
+#include "pair.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/AMOEBA/atom_vec_amoeba.cpp b/src/AMOEBA/atom_vec_amoeba.cpp
index eb6935a9dd..71f614dc40 100644
--- a/src/AMOEBA/atom_vec_amoeba.cpp
+++ b/src/AMOEBA/atom_vec_amoeba.cpp
@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_amoeba.h"
+
 #include "atom.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 85a87b0452..0996a37cfd 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -14,19 +14,19 @@
 
 #include "fix_amoeba_bitorsion.h"
 
-#include <cmath>
-
-#include <cstring>
 #include "atom.h"
-#include "update.h"
-#include "respa.h"
-#include "domain.h"
-#include "force.h"
-#include "pair.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "pair.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -40,22 +40,22 @@ using namespace MathConst;
 // spline weighting factors
 
 static constexpr double WT[16][16] = {
-{ 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
-{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
-{-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0, 0.0, 0.0, 0.0, 0.0},
-{ 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0},
-{ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
-{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0},
-{ 0.0, 0.0, 0.0, 0.0,-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0},
-{ 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0},
-{-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
-{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0},
-{ 9.0,-9.0, 9.0,-9.0, 6.0, 3.0,-3.0,-6.0, 6.0,-6.0,-3.0, 3.0, 4.0, 2.0, 1.0, 2.0},
-{-6.0, 6.0,-6.0, 6.0,-4.0,-2.0, 2.0, 4.0,-3.0, 3.0, 3.0,-3.0,-2.0,-1.0,-1.0,-2.0},
-{ 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
-{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0},
-{-6.0, 6.0,-6.0, 6.0,-3.0,-3.0, 3.0, 3.0,-4.0, 4.0, 2.0,-2.0,-2.0,-2.0,-1.0,-1.0},
-{ 4.0,-4.0, 4.0,-4.0, 2.0, 2.0,-2.0,-2.0, 2.0,-2.0,-2.0, 2.0, 1.0, 1.0, 1.0, 1.0}
+  { 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+  {-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0, 0.0, 0.0, 0.0, 0.0},
+  { 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0,-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0},
+  { 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0},
+  {-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0},
+  { 9.0,-9.0, 9.0,-9.0, 6.0, 3.0,-3.0,-6.0, 6.0,-6.0,-3.0, 3.0, 4.0, 2.0, 1.0, 2.0},
+  {-6.0, 6.0,-6.0, 6.0,-4.0,-2.0, 2.0, 4.0,-3.0, 3.0, 3.0,-3.0,-2.0,-1.0,-1.0,-2.0},
+  { 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0},
+  {-6.0, 6.0,-6.0, 6.0,-3.0,-3.0, 3.0, 3.0,-4.0, 4.0, 2.0,-2.0,-2.0,-2.0,-1.0,-1.0},
+  { 4.0,-4.0, 4.0,-4.0, 2.0, 2.0,-2.0,-2.0, 2.0,-2.0,-2.0, 2.0, 1.0, 1.0, 1.0, 1.0}
 };
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index e5c19b43c2..d8d712cfcb 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -14,19 +14,19 @@
 
 #include "fix_amoeba_pitorsion.h"
 
-#include <cmath>
-
-#include <cstring>
 #include "atom.h"
-#include "update.h"
-#include "respa.h"
-#include "domain.h"
-#include "force.h"
-#include "pair.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "pair.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
index df3a6584cf..93e07f662f 100644
--- a/src/AMOEBA/improper_amoeba.cpp
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -14,16 +14,17 @@
 
 #include "improper_amoeba.h"
 
-#include <cmath>
 #include "atom.h"
 #include "comm.h"
-#include "update.h"
-#include "neighbor.h"
+#include "error.h"
 #include "force.h"
-#include "pair.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "update.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

From 75667718acefa282d5f1399f054a52d34744b824 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 3 Jul 2022 06:54:33 -0400
Subject: [PATCH 523/585] simplify printing errors

---
 src/AMOEBA/amoeba_utils.cpp | 15 +++++----------
 1 file changed, 5 insertions(+), 10 deletions(-)

diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index c44c206273..c96f7f305c 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
@@ -273,11 +274,8 @@ void PairAmoeba::kmpole()
 
   int nmissing_all;
   MPI_Allreduce(&nmissing,&nmissing_all,1,MPI_INT,MPI_SUM,world);
-  if (nmissing_all) {
-    char str[128];
-    sprintf(str,"Pair amoeba multipole settings missing %d\n",nmissing_all);
-    error->all(FLERR,str);
-  }
+  if (nmissing_all)
+    error->all(FLERR, "Pair amoeba: {} multipole settings missing\n", nmissing_all);
 }
 
 /* ----------------------------------------------------------------------
@@ -761,11 +759,8 @@ void PairAmoeba::find_multipole_neighbors()
 
   int nmissing_all;
   MPI_Allreduce(&nmissing,&nmissing_all,1,MPI_INT,MPI_SUM,world);
-  if (nmissing_all) {
-    char str[128];
-    sprintf(str,"Pair amoeba multipole neighbors missing %d\n",nmissing_all);
-    error->all(FLERR,str);
-  }
+  if (nmissing_all)
+    error->all(FLERR, "Pair amoeba: {} multipole neighbors missing\n", nmissing_all);
 }
 
 /* ----------------------------------------------------------------------

From e13027787b5857215b20aa38f16066367cf75b84 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 4 Jul 2022 13:36:14 -0400
Subject: [PATCH 524/585] simplify parsing of PRM file section header

---
 src/AMOEBA/amoeba_file.cpp | 147 ++++++++++++++-----------------------
 src/AMOEBA/pair_amoeba.h   |   1 -
 2 files changed, 54 insertions(+), 94 deletions(-)

diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index 0a379c0ed2..b4b6726838 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -29,7 +29,7 @@ using namespace LAMMPS_NS;
 
 enum{FFIELD,LITERATURE,ATOMTYPE,VDWL,VDWLPAIR,BSTRETCH,SBEND,ABEND,
      PAULI,DISPERSION,UB,OUTPLANE,TORSION,PITORSION,ATOMMULT,
-     QPENETRATION,DIPPOLAR,QTRANSFER,UNKNOWN};
+     QPENETRATION,DIPPOLAR,QTRANSFER,UNKNOWN,END_OF_FILE};
 enum{ALLINGER,BUFFERED_14_7};
 enum{ARITHMETIC,GEOMETRIC,CUBIC_MEAN,R_MIN,SIGMA,DIAMETER,HARMONIC,HHG,W_H};
 enum{MUTUAL,OPT,TCG,DIRECT};
@@ -87,11 +87,8 @@ void PairAmoeba::read_prmfile(char *filename)
 
   if (me == 0) {
     fptr = utils::open_potential(filename,lmp,nullptr);
-    if (fptr == nullptr) {
-      char str[128];
-      snprintf(str,128,"Cannot open AMOEBA PRM file %s",filename);
-      error->one(FLERR,str);
-    }
+    if (fptr == nullptr) error->one(FLERR, "Cannot open {} PRM file {}: {}",
+                                    utils::uppercase(mystyle), filename, utils::getsyserror());
   }
 
   // read sections, one at a time
@@ -103,47 +100,65 @@ void PairAmoeba::read_prmfile(char *filename)
   int forcefield_flag = 0;
   int atomtype_flag = 0;
   int section;
+  int nline = 0;
 
   while (true) {
-    if (me == 0) n = read_section_name(fptr,line);
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    if (n < 0) break;
-    MPI_Bcast(line,n+1,MPI_CHAR,0,world);
+    if (me == 0) {
+      clearerr(fptr);
+      section = END_OF_FILE;
+      while (fgets(line, MAXLINE, fptr)) {
+        ++nline;
+        if (utils::strmatch(line, "^\\s*##\\s+\\S+.*##\\s*$")) {
+          auto trimmed = utils::trim(line);
+          if (utils::strmatch(trimmed, "^##\\s*Force Field")) section = FFIELD;
+          else if (utils::strmatch(trimmed, "^##\\s*Literature")) section = LITERATURE;
+          else if (utils::strmatch(trimmed, "^##\\s*Atom Type")) section = ATOMTYPE;
+          else if (utils::strmatch(trimmed, "^##\\s*Van der Waals Param")) section = VDWL;
+          else if (utils::strmatch(trimmed, "^##\\s*Van der Waals Pair")) section = VDWLPAIR;
+          else if (utils::strmatch(trimmed, "^##\\s*Bond Stretching")) section = BSTRETCH;
+          else if (utils::strmatch(trimmed, "^##\\s*Stretch-Bend")) section = SBEND;
+          else if (utils::strmatch(trimmed, "^##\\s*Angle Bending")) section = ABEND;
+          else if (utils::strmatch(trimmed, "^##\\s*Pauli Repulsion")) section = PAULI;
+          else if (utils::strmatch(trimmed, "^##\\s*Dispersion Param")) section = DISPERSION;
+          else if (utils::strmatch(trimmed, "^##\\s*Urey-Bradley")) section = UB;
+          else if (utils::strmatch(trimmed, "^##\\s*Out-of-Plane")) section = OUTPLANE;
+          else if (utils::strmatch(trimmed, "^##\\s*Torsional")) section = TORSION;
+          else if (utils::strmatch(trimmed, "^##\\s*Pi-Torsion")) section = PITORSION;
+          else if (utils::strmatch(trimmed, "^##\\s*Atomic Multipole")) section = ATOMMULT;
+          else if (utils::strmatch(trimmed, "^##\\s*Charge Penetration")) section = QPENETRATION;
+          else if (utils::strmatch(trimmed, "^##\\s*Dipole Polarizability")) section = DIPPOLAR;
+          else if (utils::strmatch(trimmed, "^##\\s*Charge Transfer")) section = QTRANSFER;
+          else {
+            section = UNKNOWN;
+            utils::logmesg(lmp, "Skipping section: {}\n", trimmed.substr(2,trimmed.size()-4));
+          }
 
-    if (strstr(line,"Force Field") == line) section = FFIELD;
-    else if (strstr(line,"Literature") == line) section = LITERATURE;
-    else if (strstr(line,"Atom Type") == line) section = ATOMTYPE;
-    else if (strstr(line,"Van der Waals Param") == line) section = VDWL;
-    else if (strstr(line,"Van der Waals Pair") == line) section = VDWLPAIR;
-    else if (strstr(line,"Bond Stretching") == line) section = BSTRETCH;
-    else if (strstr(line,"Stretch-Bend") == line) section = SBEND;
-    else if (strstr(line,"Angle Bending") == line) section = ABEND;
-    else if (strstr(line,"Pauli Repulsion") == line) section = PAULI;
-    else if (strstr(line,"Dispersion Param") == line) section = DISPERSION;
-    else if (strstr(line,"Urey-Bradley") == line) section = UB;
-    else if (strstr(line,"Out-of-Plane") == line) section = OUTPLANE;
-    else if (strstr(line,"Torsional") == line) section = TORSION;
-    else if (strstr(line,"Pi-Torsion") == line) section = PITORSION;
-    else if (strstr(line,"Atomic Multipole") == line) section = ATOMMULT;
-    else if (strstr(line,"Charge Penetration") == line) section = QPENETRATION;
-    else if (strstr(line,"Dipole Polarizability") == line) section = DIPPOLAR;
-    else if (strstr(line,"Charge Transfer") == line) section = QTRANSFER;
-    else {
-      if (me == 0) printf("Skipping section: %s\n",line);
-      section = UNKNOWN;
+          // skip two lines following section head keyword
+          fgets(line, MAXLINE, fptr);
+          fgets(line, MAXLINE, fptr);
+          nline += 2;
+          break;
+        }
+      }
+      if (ferror(fptr))
+        error->one(FLERR, "Problem reading {} PRM file {}:{} {}",
+                   utils::uppercase(mystyle), nline, filename, utils::getsyserror());
+      if (feof(fptr)) section = END_OF_FILE;
     }
+    MPI_Bcast(&section, 1, MPI_INT, 0, world);
+    if (section == END_OF_FILE) break;
 
-    if (forcefield_flag == 0 && section != FFIELD)
-      error->all(FLERR,"Force Field is not first section of "
-                 "pair amoeba potential file");
-    if (section != FFIELD && section != LITERATURE && section != ATOMTYPE &&
-        section != UNKNOWN && atomtype_flag == 0)
-      error->all(FLERR,"Atom Type section of pair amoeba potential file "
-                 "must come before all but Force Field section");
+    // sanity checks
+    if ((forcefield_flag == 0) && (section != FFIELD))
+      error->all(FLERR,"Force Field is not first section of pair {} potential file", mystyle);
+
+    if ((section != FFIELD) && (section != LITERATURE) && (section != ATOMTYPE) &&
+        (section != UNKNOWN) && (atomtype_flag == 0))
+      error->all(FLERR,"Atom Type section of pair {} potential file must "
+                 "come before all but the Force Field section", mystyle);
 
     if (section == FFIELD) forcefield_flag = 1;
     if (section == ATOMTYPE) atomtype_flag = 1;
-
     if (section == ATOMMULT) {
       for (int i = 1; i <= n_amtype; i++) nmultiframe[i] = 0;
     }
@@ -541,60 +556,6 @@ void PairAmoeba::read_keyfile(char *filename)
 
 /* ---------------------------------------------------------------------- */
 
-int PairAmoeba::read_section_name(FILE *fp, char *line)
-{
-  char dummy[MAXLINE];
-
-  // loop on read line
-  // return -1 if EOF
-  // skip line if blank
-  // tokenize
-  // if ncount <= 2 skip line
-  // if 1st word and last word != ## then error
-  // pack line with 2nd thru next-to-last words
-  // return length of line
-
-  char *ptr,*copy;
-  char **words;
-  int nwords;
-
-  while (true) {
-    ptr = fgets(line,MAXLINE,fp);
-    if (!ptr) return -1;
-    if (strspn(line," \t\n\r") == strlen(line)) continue;
-    nwords = tokenize(line,words,copy);
-    if (nwords <= 2) {
-      delete[] copy;
-      delete[] words;
-      continue;
-    }
-    break;
-  }
-
-  if ((strstr(words[0],"##") != words[0]) ||
-      (strstr(words[nwords-1],"##") != words[nwords-1]))
-    error->one(FLERR,"Section header of pair amoeba potential file is invalid");
-
-  line[0] = '\0';
-  for (int i = 1; i < nwords-1; i++) {
-    if (i > 1) strcat(line," ");
-    strcat(line,words[i]);
-  }
-  int n = strlen(line);
-
-  delete[] copy;
-  delete[] words;
-
-  // skip next 2 lines of section header
-
-  fgets(dummy,MAXLINE,fp);
-  fgets(dummy,MAXLINE,fp);
-
-  return n;
-}
-
-/* ---------------------------------------------------------------------- */
-
 int PairAmoeba::read_section_line(FILE *fp, char *line,
                                   int &nextflag, char *next)
 {
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 2383fc6727..2fa211fbfc 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -448,7 +448,6 @@ class PairAmoeba : public Pair {
   void read_prmfile(char *);
   void read_keyfile(char *);
 
-  int read_section_name(FILE *fp, char *);
   int read_section_line(FILE *fp, char *, int &, char *);
   int tokenize(char *, char **&, char *&);
   int count_words(const char *);

From de08609634fe4f49aa772f99deb7412386a05d31 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 4 Jul 2022 18:26:59 -0400
Subject: [PATCH 525/585] add join_words() utility function

---
 doc/src/Developer_utils.rst |  3 +++
 src/utils.cpp               | 13 +++++++++++++
 src/utils.h                 | 11 +++++++++++
 3 files changed, 27 insertions(+)

diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 0932276a58..43f12ef377 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -154,6 +154,9 @@ and parsing files or arguments.
 .. doxygenfunction:: trim_and_count_words
    :project: progguide
 
+.. doxygenfunction:: join_words
+   :project: progguide
+
 .. doxygenfunction:: split_words
    :project: progguide
 
diff --git a/src/utils.cpp b/src/utils.cpp
index 87de538dfb..eb9e48985a 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -984,6 +984,19 @@ size_t utils::trim_and_count_words(const std::string &text, const std::string &s
   return utils::count_words(trim_comment(text), separators);
 }
 
+/* ----------------------------------------------------------------------
+   combine words in vector to single string with separator added between words
+------------------------------------------------------------------------- */
+std::string utils::join_words(const std::vector<std::string> &words, const std::string &sep)
+{
+  std::string result;
+
+  if (words.size() > 0) result = words[0];
+  for (std::size_t i = 1; i < words.size(); ++i) result += sep + words[i];
+
+  return result;
+}
+
 /* ----------------------------------------------------------------------
    Convert string into words on whitespace while handling single and
    double quotes.
diff --git a/src/utils.h b/src/utils.h
index 6726240d0d..a88244b694 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -486,6 +486,17 @@ namespace utils {
 
   size_t trim_and_count_words(const std::string &text, const std::string &separators = " \t\r\n\f");
 
+  /*! Take list of words and join them with a given separator text.
+   *
+   * This is the inverse operation of what the split_words() function
+   * Tokenizer classes do.
+   *
+   * \param words  STL vector with strings
+   * \param sep    separator string (may be empty)
+   * \return  string with the concatenated words and separators */
+
+  std::string join_words(const std::vector<std::string> &words, const std::string &sep);
+
   /*! Take text and split into non-whitespace words.
    *
    * This can handle strings with single and double quotes, escaped quotes,

From 5331fa7a58fbd82661435739223f1a7dd5a7797d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 4 Jul 2022 19:09:56 -0400
Subject: [PATCH 526/585] fix documentation issues (spelling, references,
 non-ASCII chars)

---
 doc/src/Howto_amoeba.rst                    | 14 ++++-----
 doc/src/angle_amoeba.rst                    |  8 ++---
 doc/src/fix_amoeba_bitorsion.rst            |  4 +--
 doc/src/fix_amoeba_pitorsion.rst            |  2 +-
 doc/src/improper_amoeba.rst                 |  4 +--
 doc/src/pair_amoeba.rst                     | 32 +++++++++----------
 doc/utils/sphinx-config/false_positives.txt | 35 +++++++++++++++++++++
 7 files changed, 67 insertions(+), 32 deletions(-)

diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index b804fb8d1a..44458fcfdc 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -6,10 +6,10 @@ Ponder's group at the U Washington at St Louis.  Their implementation
 in LAMMPS was done using F90 code provided by the Ponder group from
 their `Tinker MD code <https://dasher.wustl.edu/tinker/>`_.
 
-The current implementaion (May 2022) of AMOEBA in LAMMPS matches the
+The current implementation (July 2022) of AMOEBA in LAMMPS matches the
 version discussed in :ref:`(Ponder) <amoeba-Ponder>`, :ref:`(Ren)
 <amoeba-Ren>`, and :ref:`(Shi) <amoeba-Shi>`.  Likewise the current
-implementaion of HIPPO in LAMMPS matches the version discussed in
+implementation of HIPPO in LAMMPS matches the version discussed in
 :ref:`(Rackers) <amoeba-Rackers>`.
 
 These force fields can be used when polarization effects are desired
@@ -140,7 +140,7 @@ amoeba/bitorsion <fix_amoeba_bitorsion>` command be defined.  In the
 example above, the IDs for these two fixes are *pit* and *bit*.
 
 Of course, if the system being modeled does not have one or more of
-the following -- bond, angle, dihedral, improper, pitorision,
+the following -- bond, angle, dihedral, improper, pitorsion,
 bitorsion interactions -- then the corresponding style and fix
 commands above do not need to be used.  See the example scripts in
 examples/amoeba for water systems as examples; they are simpler than
@@ -157,7 +157,7 @@ namely a PRM and KEY file.  The keyfile can be specified as NULL and
 default values for a various settings will be used.  Note that these 2
 files are meant to allow use of native Tinker files as-is.  However
 LAMMPS does not support all the options which can be included
-in a Tinker PRM or KEY file.  See specifis below.
+in a Tinker PRM or KEY file.  See specifics below.
 
 A :doc:`special_bonds <special_bonds>` command with the *one/five*
 option is required, since the AMOEBA/HIPPO force fields define
@@ -308,11 +308,11 @@ compatible with the LAMMPS data file format.
 
 .. _howto-Ponder:
 
-**(Ponder)** Ponder, Wu, Ren, Pande, Chodera†, Schnieders, Haque,  Mobley, Lambrecht, DiStasio Jr, M. Head-Gordon, Clark,  Johnson, T. Head-Gordon, J Phys Chem B, 114, 2549–2564 (2010).
+**(Ponder)** Ponder, Wu, Ren, Pande, Chodera, Schnieders, Haque,  Mobley, Lambrecht, DiStasio Jr, M. Head-Gordon, Clark,  Johnson, T. Head-Gordon, J Phys Chem B, 114, 2549-2564 (2010).
 
 .. _howto-Rackers:
 
-**(Rackers)** Rackers, Silva, Wang, Ponder, J Chem Theory Comput, 17, 7056–7084 (2021).
+**(Rackers)** Rackers, Silva, Wang, Ponder, J Chem Theory Comput, 17, 7056-7084 (2021).
 
 .. _howto-Ren:
 
@@ -320,5 +320,5 @@ compatible with the LAMMPS data file format.
 
 .. _howto-Shi:
 
-**(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp, 9, 4046, 2013.
+**(Shi)** Shi, Xia, Zhang, Best, Wu, Ponder, Ren, J Chem Theory Comp, 9, 4046, 2013.
 
diff --git a/doc/src/angle_amoeba.rst b/doc/src/angle_amoeba.rst
index 5ff286c8db..265c4812f9 100644
--- a/doc/src/angle_amoeba.rst
+++ b/doc/src/angle_amoeba.rst
@@ -41,8 +41,8 @@ length.
 
 These formulas match how the Tinker MD code performs its angle
 calculations for the AMOEBA and HIPPO force fields.  See the
-:doc:`Howto amoeba <howto_ameoba>` doc page for more information about
-the implemention of AMOEBA and HIPPO in LAMMPS.
+:doc:`Howto amoeba <Howto_amoeba>` page for more information about
+the implementation of AMOEBA and HIPPO in LAMMPS.
 
 Note that the :math:`E_a` and :math:`E_{ba}` formulas are identical to
 those used for the :doc:`angle_style class2/p6 <angle_class2>`
@@ -75,7 +75,7 @@ restart files read by the :doc:`read_data <read_data>` or
 These are the 8 coefficients for the :math:`E_a` formula:
 
 * pflag = 0 or 1
-* ublag = 0 or 1
+* ubflag = 0 or 1
 * :math:`\theta_0` (degrees)
 * :math:`K_2` (energy)
 * :math:`K_3` (energy)
@@ -87,7 +87,7 @@ A pflag value of 0 vs 1 selects between the "in-plane" and
 "out-of-plane" options described above.  Ubflag is 1 if there is a
 Urey-Bradley term associated with this angle type, else it is 0.
 :math:`\theta_0` is specified in degrees, but LAMMPS converts it to
-radians internally; hence the various :math:`K` vaues are effectively
+radians internally; hence the various :math:`K` values are effectively
 energy per radian\^2 or radian\^3 or radian\^4 or radian\^5 or
 radian\^6.
 
diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst
index 2a4a4a62d9..74b3aced49 100644
--- a/doc/src/fix_amoeba_bitorsion.rst
+++ b/doc/src/fix_amoeba_bitorsion.rst
@@ -30,8 +30,8 @@ This command enables 5-body torsion/torsion interactions to be added
 to simulations which use the AMOEBA and HIPPO force fields.  It
 matches how the Tinker MD code computes its torsion/torsion
 interactions for the AMOEBA and HIPPO force fields.  See the
-:doc:`Howto amoeba <howto_ameoba>` doc page for more information about
-the implemention of AMOEBA and HIPPO in LAMMPS.
+:doc:`Howto amoeba <Howto_amoeba>` doc page for more information about
+the implementation of AMOEBA and HIPPO in LAMMPS.
 
 Bitorsion interactions add additional potential energy contributions
 to pairs of overlapping phi-psi dihedrals of amino-acids, which are
diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst
index 638f72c2d3..9653807143 100644
--- a/doc/src/fix_amoeba_pitorsion.rst
+++ b/doc/src/fix_amoeba_pitorsion.rst
@@ -30,7 +30,7 @@ This command enables 6-body pitorsion interactions to be added to
 simulations which use the AMOEBA and HIPPO force fields.  It matches
 how the Tinker MD code computes its pitorsion interactions for the
 AMOEBA and HIPPO force fields.  See the :doc:`Howto amoeba
-<howto_ameoba>` doc page for more information about the implemention
+<Howto_amoeba>` doc page for more information about the implementation
 of AMOEBA and HIPPO in LAMMPS.
 
 Pitorsion interactions add additional potential energy contributions
diff --git a/doc/src/improper_amoeba.rst b/doc/src/improper_amoeba.rst
index b5507235a2..9b8260b853 100644
--- a/doc/src/improper_amoeba.rst
+++ b/doc/src/improper_amoeba.rst
@@ -35,8 +35,8 @@ This formula seems like a simplified version of the formula for the
 :math:`\chi_0` = 0.0.  However the computation of the angle
 :math:`\chi` is done differently to match how the Tinker MD code
 computes its out-of-plane improper for the AMOEBA and HIPPO force
-fields.  See the :doc:`Howto amoeba <howto_ameoba>` doc page for more
-information about the implemention of AMOEBA and HIPPO in LAMMPS.
+fields.  See the :doc:`Howto amoeba <Howto_amoeba>` doc page for more
+information about the implementation of AMOEBA and HIPPO in LAMMPS.
 
 If the 4 atoms in an improper quadruplet (listed in the data file read
 by the :doc:`read_data <read_data>` command are ordered I,J,K,L then
diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
index 726917624f..a58eb2fabc 100644
--- a/doc/src/pair_amoeba.rst
+++ b/doc/src/pair_amoeba.rst
@@ -32,7 +32,7 @@ Examples
 Additional info
 """""""""""""""
 
-* :doc:`Howto amoeba <howto_ameoba>`
+* :doc:`Howto amoeba <Howto_amoeba>`
 * examples/amoeba
 * tools/amoeba
 * potentials/\*.amoeba
@@ -41,10 +41,10 @@ Additional info
 Description
 """""""""""
 
-The *amoeba* style computes the AMOEBA polarizeable field formulated
+The *amoeba* style computes the AMOEBA polarizable field formulated
 by Jay Ponder's group at the U Washington at St Louis :ref:`(Ren)
 <amoeba-Ren>`, :ref:`(Shi) <amoeba-Shi>`.  The *hippo* style computes
-the HIPPO polarizeable force field, an extension to AMOEBA, formulated
+the HIPPO polarizable force field, an extension to AMOEBA, formulated
 by Josh Rackers and collaborators in the Ponder group :ref:`(Rackers)
 <amoeba-Rackers>`.
 
@@ -56,7 +56,7 @@ the LAMMPS potentials directory with a "amoeba" or "hippo" suffix can
 be used.  The Tinker distribution and website have additional force
 field files as well.
 
-As discussed on the :doc:`Howto amoeba <howto_ameoba>` doc page, the
+As discussed on the :doc:`Howto amoeba <Howto_amoeba>` doc page, the
 intermolecular (non-bonded) portion of the AMOEBA force field contains
 these terms:
 
@@ -76,7 +76,7 @@ Conceptually, these terms compute the following interactions:
 * :math:`U_{repulsion}` = Pauli repulsion due to rearrangement of electron density
 * :math:`U_{dispersion}` = dispersion between correlated, instantaneous induced dipole moments
 * :math:`U_{multipole}` = electrostatics between permanent point charges, dipoles, and quadrupoles
-* :math:`U_{polar}` = electronic polarization bewteen induced point dipoles
+* :math:`U_{polar}` = electronic polarization between induced point dipoles
 * :math:`U_{qxfer}` = charge transfer effects
 
 Note that the AMOEBA versus HIPPO force fields typically compute the
@@ -121,10 +121,10 @@ The implementation of the AMOEBA and HIPPO force fields in LAMMPS was
 done using F90 code provided by the Ponder group from their `Tinker MD
 code <https://dasher.wustl.edu/tinker/>`_.
 
-The current implementaion (May 2022) of AMOEBA in LAMMPS matches the
+The current implementation (July 2022) of AMOEBA in LAMMPS matches the
 version discussed in :ref:`(Ponder) <amoeba-Ponder>`, :ref:`(Ren)
-<amoeba-Ren>`, and :ref:`(Shi) <amoeba-Shi>`.  Likewise th current
-implementaion of HIPPO in LAMMPS matches the version discussed in
+<amoeba-Ren>`, and :ref:`(Shi) <amoeba-Shi>`.  Likewise the current
+implementation of HIPPO in LAMMPS matches the version discussed in
 :ref:`(Rackers) <amoeba-Rackers>`.
 
 ----------
@@ -146,12 +146,12 @@ lines.  A Tinker KEY file is composed of lines, each of which has a
 keyword followed by zero or more parameters.
 
 The list of PRM sections and KEY keywords which LAMMPS recognizes are
-listed on the :doc:`Howto amoeba <howto_ameoba>` doc page.  If not
+listed on the :doc:`Howto amoeba <Howto_amoeba>` doc page.  If not
 recognized, the section or keyword is skipped.
 
 Note that if the KEY file is specified as NULL, then no file is
 required; default values for various AMOEBA/HIPPO settings are used.
-The :doc:`Howto amoeba <howto_ameoba>` doc page also gives the default
+The :doc:`Howto amoeba <Howto_amoeba>` doc page also gives the default
 settings.
 
 ----------
@@ -181,9 +181,9 @@ enabled if LAMMPS was built with that package.  See the :doc:`Build
 package <Build_package>` doc page for more info.
 
 The AMOEBA and HIPPO potential (PRM) and KEY files provided with
-LAMMPS in the potentials and examples/amoeva directories are Tinker
+LAMMPS in the potentials and examples/amoeba directories are Tinker
 files parameterized for Tinker units.  Their numeric parameters are
-converted by LAMMPS to its real units :doc:`units <units>`.  Thus uou
+converted by LAMMPS to its real units :doc:`units <units>`.  Thus you
 can only use these pair styles with real units.
 
 These potentials do not yet calculate per-atom energy or virial
@@ -237,11 +237,11 @@ none
 
 .. _amoeba-Ponder:
 
-**(Ponder)** Ponder, Wu, Ren, Pande, Chodera†, Schnieders, Haque, Mobley, Lambrecht, DiStasio Jr, M. Head-Gordon, Clark, Johnson, T. Head-Gordon, J Phys Chem B, 114, 2549–2564 (2010).
+**(Ponder)** Ponder, Wu, Ren, Pande, Chodera, Schnieders, Haque, Mobley, Lambrecht, DiStasio Jr, M. Head-Gordon, Clark, Johnson, T. Head-Gordon, J Phys Chem B, 114, 2549-2564 (2010).
 
-.. _amobea-Rackers:
+.. _amoeba-Rackers:
 
-**(Rackers)** Rackers, Silva, Wang, Ponder, J Chem Theory Comput, 17, 7056–7084 (2021).
+**(Rackers)** Rackers, Silva, Wang, Ponder, J Chem Theory Comput, 17, 7056-7084 (2021).
 
 .. _amoeba-Ren:
 
@@ -249,5 +249,5 @@ none
 
 .. _amoeba-Shi:
 
-**(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp, 9, 4046, 2013.
+**(Shi)** Shi, Xia, Zhang, Best, Wu, Ponder, Ren, J Chem Theory Comp, 9, 4046, 2013.
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 77a1da6643..d5cd578da0 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -269,6 +269,7 @@ binutils
 biomolecular
 biomolecule
 Biomolecules
+biomolecules
 Biophys
 Biosym
 biquadratic
@@ -278,6 +279,7 @@ Bispectrum
 bitbucket
 bitmapped
 bitmask
+bitorsion
 bitrate
 bitrates
 Bitzek
@@ -443,6 +445,7 @@ chiralIDs
 ChiralIDs
 chirality
 Cho
+Chodera
 ChooseOffset
 chris
 Christoph
@@ -577,6 +580,7 @@ cstring
 cstyle
 csvr
 ctrl
+ctrn
 ctypes
 Ctypes
 cuda
@@ -697,6 +701,7 @@ devel
 Devemy
 deviatoric
 Devine
+dewald
 df
 dfftw
 DFT
@@ -774,6 +779,7 @@ DPD
 dpdTheta
 dphi
 DPhil
+dpme
 dr
 dR
 dragforce
@@ -1277,6 +1283,7 @@ gzipped
 Haak
 Hafskjold
 halfstepback
+halgren
 Halperin
 Halver
 Hamaker
@@ -1284,6 +1291,7 @@ Hamel
 Hammerschmidt
 Hanley
 haptic
+Haque
 Hara
 Harpertown
 Harting
@@ -1627,6 +1635,7 @@ Kemper
 kepler
 keV
 Keyes
+keyfile
 Khersonskii
 Khrapak
 Khvostov
@@ -1702,6 +1711,7 @@ Ladd
 lagrangian
 lambdai
 LambdaLanczos
+Lambrecht
 lamda
 lammps
 Lammps
@@ -2087,6 +2097,7 @@ mlparks
 Mniszewski
 mnt
 mobi
+Mobley
 modc
 Modell
 modelled
@@ -2137,6 +2148,7 @@ mpiexec
 mpiio
 mpirun
 mplayer
+mpole
 mps
 mradius
 Mrovec
@@ -2171,6 +2183,7 @@ multicore
 multielectron
 multinode
 multiphysics
+Multipole
 multiscale
 multisectioning
 multithreading
@@ -2358,6 +2371,7 @@ nodesets
 Noehring
 Noffset
 noforce
+noguess
 Noid
 nolib
 nonequilibrium
@@ -2366,6 +2380,7 @@ nonGaussian
 nonlocal
 Nonlocal
 Noordhoek
+noprecond
 nopreliminary
 Nord
 norder
@@ -2542,6 +2557,7 @@ palegreen
 paleturquoise
 palevioletred
 Panagiotopoulos
+Pande
 Pandit
 Papaconstantopoulos
 papayawhip
@@ -2576,6 +2592,7 @@ Pavia
 Paxton
 pbc
 pc
+pcg
 pchain
 Pchain
 pcmoves
@@ -2609,7 +2626,9 @@ Persp
 peru
 Peskin
 Pettifor
+pewald
 pfactor
+pflag
 pgi
 ph
 Philipp
@@ -2642,6 +2661,7 @@ pIp
 Pisarev
 Pishevar
 Pitera
+pitorsion
 pj
 pjintve
 pKa
@@ -2657,6 +2677,7 @@ plt
 plumedfile
 pmb
 pmcmoves
+pme
 Pmolrotate
 Pmoltrans
 pN
@@ -2681,6 +2702,7 @@ polyelectrolyte
 polyhedra
 Polym
 polymorphism
+Ponder
 popen
 Popoola
 Popov
@@ -2699,6 +2721,7 @@ potin
 Pourtois
 powderblue
 PowerShell
+ppme
 ppn
 pppm
 Prakash
@@ -2708,6 +2731,7 @@ pre
 Pre
 prec
 precession
+precond
 prefactor
 prefactors
 prepend
@@ -2802,6 +2826,8 @@ Qsb
 qtb
 quadratically
 quadrupolar
+quadrupole
+quadrupoles
 Quant
 quartic
 quat
@@ -2818,6 +2844,7 @@ qw
 qx
 qy
 qz
+Rackers
 radialscreened
 radialscreenedspin
 radialspin
@@ -3057,6 +3084,7 @@ Schimansky
 Schiotz
 Schlitter
 Schmid
+Schnieders
 Schoen
 Schotte
 Schratt
@@ -3513,6 +3541,9 @@ Tz
 Tzou
 ub
 Uberuaga
+ubflag
+Ubflag
+ubiquitin
 uca
 uChem
 uCond
@@ -3566,12 +3597,14 @@ upenn
 upto
 Urbakh
 Urbana
+UreyBradley
 Usabiaga
 usec
 uSemiParallel
 userguide
 username
 usleep
+usolve
 usr
 util
 utils
@@ -3605,6 +3638,7 @@ Vcm
 vdfmax
 vdim
 vdisplace
+vdw
 vdW
 vdwl
 vec
@@ -3758,6 +3792,7 @@ Xeon
 xflag
 xhi
 xHost
+Xia
 Xiaohu
 Xiaowang
 Xie

From 7229c4eb437670aa6e5471be7fbaa6997ed35440 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Jul 2022 00:02:37 -0400
Subject: [PATCH 527/585] refactored file parsing

---
 src/AMOEBA/amoeba_file.cpp | 1377 +++++++++++++++++++-----------------
 src/AMOEBA/pair_amoeba.h   |   40 +-
 2 files changed, 732 insertions(+), 685 deletions(-)

diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index b4b6726838..77ea3ed774 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -20,6 +20,7 @@
 #include "force.h"
 #include "memory.h"
 #include "utils.h"
+#include "tokenizer.h"
 
 #include <cmath>
 #include <cstring>
@@ -27,9 +28,9 @@
 
 using namespace LAMMPS_NS;
 
-enum{FFIELD,LITERATURE,ATOMTYPE,VDWL,VDWLPAIR,BSTRETCH,SBEND,ABEND,
+enum{UNKNOWN,FFIELD,LITERATURE,ATOMTYPE,VDWL,VDWLPAIR,BSTRETCH,SBEND,ABEND,
      PAULI,DISPERSION,UB,OUTPLANE,TORSION,PITORSION,ATOMMULT,
-     QPENETRATION,DIPPOLAR,QTRANSFER,UNKNOWN,END_OF_FILE};
+     QPENETRATION,DIPPOLAR,QTRANSFER,END_OF_FILE};
 enum{ALLINGER,BUFFERED_14_7};
 enum{ARITHMETIC,GEOMETRIC,CUBIC_MEAN,R_MIN,SIGMA,DIAMETER,HARMONIC,HHG,W_H};
 enum{MUTUAL,OPT,TCG,DIRECT};
@@ -77,18 +78,17 @@ void PairAmoeba::set_defaults()
 
 void PairAmoeba::read_prmfile(char *filename)
 {
-  int n,nextflag;
-
   // open potential file
 
   int me = comm->me;
   FILE *fptr;
-  char line[MAXLINE],next[MAXLINE];
+  char line[MAXLINE];
 
   if (me == 0) {
-    fptr = utils::open_potential(filename,lmp,nullptr);
-    if (fptr == nullptr) error->one(FLERR, "Cannot open {} PRM file {}: {}",
-                                    utils::uppercase(mystyle), filename, utils::getsyserror());
+    fptr = utils::open_potential(filename, lmp, nullptr);
+    if (fptr == nullptr)
+      error->one(FLERR, "Cannot open {} PRM file {}: {}", utils::uppercase(mystyle), filename,
+                 utils::getsyserror());
   }
 
   // read sections, one at a time
@@ -97,8 +97,8 @@ void PairAmoeba::read_prmfile(char *filename)
   // Atom Type Definitions must come before any other section
   // other sections can follow in any order
 
-  int forcefield_flag = 0;
-  int atomtype_flag = 0;
+  bool forcefield_flag = false;
+  bool atomtype_flag = false;
   int section;
   int nline = 0;
 
@@ -110,27 +110,45 @@ void PairAmoeba::read_prmfile(char *filename)
         ++nline;
         if (utils::strmatch(line, "^\\s*##\\s+\\S+.*##\\s*$")) {
           auto trimmed = utils::trim(line);
-          if (utils::strmatch(trimmed, "^##\\s*Force Field")) section = FFIELD;
-          else if (utils::strmatch(trimmed, "^##\\s*Literature")) section = LITERATURE;
-          else if (utils::strmatch(trimmed, "^##\\s*Atom Type")) section = ATOMTYPE;
-          else if (utils::strmatch(trimmed, "^##\\s*Van der Waals Param")) section = VDWL;
-          else if (utils::strmatch(trimmed, "^##\\s*Van der Waals Pair")) section = VDWLPAIR;
-          else if (utils::strmatch(trimmed, "^##\\s*Bond Stretching")) section = BSTRETCH;
-          else if (utils::strmatch(trimmed, "^##\\s*Stretch-Bend")) section = SBEND;
-          else if (utils::strmatch(trimmed, "^##\\s*Angle Bending")) section = ABEND;
-          else if (utils::strmatch(trimmed, "^##\\s*Pauli Repulsion")) section = PAULI;
-          else if (utils::strmatch(trimmed, "^##\\s*Dispersion Param")) section = DISPERSION;
-          else if (utils::strmatch(trimmed, "^##\\s*Urey-Bradley")) section = UB;
-          else if (utils::strmatch(trimmed, "^##\\s*Out-of-Plane")) section = OUTPLANE;
-          else if (utils::strmatch(trimmed, "^##\\s*Torsional")) section = TORSION;
-          else if (utils::strmatch(trimmed, "^##\\s*Pi-Torsion")) section = PITORSION;
-          else if (utils::strmatch(trimmed, "^##\\s*Atomic Multipole")) section = ATOMMULT;
-          else if (utils::strmatch(trimmed, "^##\\s*Charge Penetration")) section = QPENETRATION;
-          else if (utils::strmatch(trimmed, "^##\\s*Dipole Polarizability")) section = DIPPOLAR;
-          else if (utils::strmatch(trimmed, "^##\\s*Charge Transfer")) section = QTRANSFER;
+          if (utils::strmatch(trimmed, "^##\\s*Force Field"))
+            section = FFIELD;
+          else if (utils::strmatch(trimmed, "^##\\s*Literature"))
+            section = LITERATURE;
+          else if (utils::strmatch(trimmed, "^##\\s*Atom Type"))
+            section = ATOMTYPE;
+          else if (utils::strmatch(trimmed, "^##\\s*Van der Waals Param"))
+            section = VDWL;
+          else if (utils::strmatch(trimmed, "^##\\s*Van der Waals Pair"))
+            section = VDWLPAIR;
+          else if (utils::strmatch(trimmed, "^##\\s*Bond Stretching"))
+            section = BSTRETCH;
+          else if (utils::strmatch(trimmed, "^##\\s*Stretch-Bend"))
+            section = SBEND;
+          else if (utils::strmatch(trimmed, "^##\\s*Angle Bending"))
+            section = ABEND;
+          else if (utils::strmatch(trimmed, "^##\\s*Pauli Repulsion"))
+            section = PAULI;
+          else if (utils::strmatch(trimmed, "^##\\s*Dispersion Param"))
+            section = DISPERSION;
+          else if (utils::strmatch(trimmed, "^##\\s*Urey-Bradley"))
+            section = UB;
+          else if (utils::strmatch(trimmed, "^##\\s*Out-of-Plane"))
+            section = OUTPLANE;
+          else if (utils::strmatch(trimmed, "^##\\s*Torsional"))
+            section = TORSION;
+          else if (utils::strmatch(trimmed, "^##\\s*Pi-Torsion"))
+            section = PITORSION;
+          else if (utils::strmatch(trimmed, "^##\\s*Atomic Multipole"))
+            section = ATOMMULT;
+          else if (utils::strmatch(trimmed, "^##\\s*Charge Penetration"))
+            section = QPENETRATION;
+          else if (utils::strmatch(trimmed, "^##\\s*Dipole Polarizability"))
+            section = DIPPOLAR;
+          else if (utils::strmatch(trimmed, "^##\\s*Charge Transfer"))
+            section = QTRANSFER;
           else {
             section = UNKNOWN;
-            utils::logmesg(lmp, "Skipping section: {}\n", trimmed.substr(2,trimmed.size()-4));
+            utils::logmesg(lmp, "Skipping section: {}\n", trimmed.substr(2, trimmed.size() - 4));
           }
 
           // skip two lines following section head keyword
@@ -141,71 +159,159 @@ void PairAmoeba::read_prmfile(char *filename)
         }
       }
       if (ferror(fptr))
-        error->one(FLERR, "Problem reading {} PRM file {}:{} {}",
-                   utils::uppercase(mystyle), nline, filename, utils::getsyserror());
+        error->one(FLERR, "Problem reading {} PRM file {}:{} {}", utils::uppercase(mystyle), nline,
+                   filename, utils::getsyserror());
       if (feof(fptr)) section = END_OF_FILE;
     }
     MPI_Bcast(&section, 1, MPI_INT, 0, world);
     if (section == END_OF_FILE) break;
 
     // sanity checks
-    if ((forcefield_flag == 0) && (section != FFIELD))
-      error->all(FLERR,"Force Field is not first section of pair {} potential file", mystyle);
+    if (!forcefield_flag && (section != FFIELD))
+      error->all(FLERR, "Force Field is not first section of pair {} potential file", mystyle);
 
-    if ((section != FFIELD) && (section != LITERATURE) && (section != ATOMTYPE) &&
-        (section != UNKNOWN) && (atomtype_flag == 0))
-      error->all(FLERR,"Atom Type section of pair {} potential file must "
-                 "come before all but the Force Field section", mystyle);
+    if ((section > ATOMTYPE) && !atomtype_flag)
+      error->all(FLERR,
+                 "Atom Type section of pair {} potential file must "
+                 "come before all but the Force Field section",
+                 mystyle);
 
-    if (section == FFIELD) forcefield_flag = 1;
-    if (section == ATOMTYPE) atomtype_flag = 1;
+    if (section == FFIELD) forcefield_flag = true;
+    if (section == ATOMTYPE) atomtype_flag = true;
     if (section == ATOMMULT) {
       for (int i = 1; i <= n_amtype; i++) nmultiframe[i] = 0;
     }
 
-    nextflag = 0;
-
+    char next[MAXLINE];
+    next[0] = '\0';
+    bool has_next = false;
+    int n;
     while (true) {
-      if (me == 0) n = read_section_line(fptr,line,nextflag,next);
-      MPI_Bcast(&n,1,MPI_INT,0,world);
-      if (n < 0) break;
-      MPI_Bcast(line,n+1,MPI_CHAR,0,world);
+      if (me == 0) {
+        while (true) {
+          line[0] = '\0';
+          n = -1;
+          if (has_next) strcpy(line, next);
+          has_next = false;
+          clearerr(fptr);
+          while (fgets(next, MAXLINE, fptr)) {
+            ++nline;
+            auto trimmed = utils::trim(next);
+            // chop off !! comments
+            std::size_t pos = trimmed.find("!!");
+            if (pos != std::string::npos) trimmed = trimmed.substr(0, pos);
 
-      // line starting with #### = next section line
+            // append to line if next line starts with a number
+            if (utils::is_double(utils::strfind(trimmed, "^\\S+"))) {
+              strcat(line, " ");
+              strcat(line, trimmed.c_str());
+              has_next = false;
+            } else {
+              strcpy(next, trimmed.c_str());
+              has_next = true;
+              break;
+            }
+          }
+          if (ferror(fptr))
+            error->one(FLERR, "Problem reading {} PRM file {}:{} {}", utils::uppercase(mystyle),
+                       nline, filename, utils::getsyserror());
+
+          auto trimmed = utils::trim(line);
+
+          // start of next section
+          if (utils::strmatch(trimmed, "^####+$")) {
+            n = 0;
+            break;
+          }
+
+          // skip concatenated line with commented out keyword
+          if (utils::strmatch(trimmed, "^#\\w+")) continue;
+
+          // exit loop if line is not empty
+          if (!trimmed.empty()) {
+            strcpy(line, trimmed.c_str());
+            n = strlen(line) + 1;
+            break;
+          }
+          if (feof(fptr)) {
+            n = -1;
+            break;
+          }
+        }
+      }
+      MPI_Bcast(&n, 1, MPI_INT, 0, world);
+      if (n < 0) break;
+      MPI_Bcast(line, n, MPI_CHAR, 0, world);
+
+      // next section
 
       if (n == 0) break;
 
-      // convert all chars in line to lower-case
+      // convert line to lowercase and get list of words
+      // XXX do we need to use lowercase? Preserving case may be useful later for type lables.
+      // XXX We could also use utils::split_words() which slower but can handle quotes.
+      auto words = Tokenizer(utils::lowercase(line)).as_vector();
 
-      for (int i = 0; i < n; i++)
-        line[i] = tolower(line[i]);
-
-      char *copy;
-      char **words;
-      int nwords = tokenize(line,words,copy);
-
-      if (section == FFIELD) file_ffield(nwords,words);
-      else if (section == LITERATURE) file_literature(nwords,words);
-      else if (section == ATOMTYPE) file_atomtype(nwords,words);
-      else if (section == VDWL) file_vdwl(nwords,words);
-      else if (section == VDWLPAIR) file_vdwl_pair(nwords,words);
-      else if (section == BSTRETCH) file_bstretch(nwords,words);
-      else if (section == SBEND) file_sbend(nwords,words);
-      else if (section == ABEND) file_abend(nwords,words);
-      else if (section == PAULI) file_pauli(nwords,words);
-      else if (section == DISPERSION) file_dispersion(nwords,words);
-      else if (section == UB) file_ub(nwords,words);
-      else if (section == OUTPLANE) file_outplane(nwords,words);
-      else if (section == TORSION) file_torsion(nwords,words);
-      else if (section == PITORSION) file_pitorsion(nwords,words);
-      else if (section == ATOMMULT) file_multipole(nwords,words);
-      else if (section == QPENETRATION) file_charge_penetration(nwords,words);
-      else if (section == DIPPOLAR) file_dippolar(nwords,words);
-      else if (section == QTRANSFER) file_charge_transfer(nwords,words);
-      else if (section == UNKNOWN) {}
-
-      delete[] copy;
-      delete[] words;
+      switch (section) {
+        case FFIELD:
+          file_ffield(words, nline - 1);
+          break;
+        case LITERATURE:
+          file_literature(words, nline - 1);
+          break;
+        case ATOMTYPE:
+          file_atomtype(words, nline - 1);
+          break;
+        case VDWL:
+          file_vdwl(words, nline - 1);
+          break;
+        case VDWLPAIR:
+          file_vdwl_pair(words, nline - 1);
+          break;
+        case BSTRETCH:
+          file_bstretch(words, nline - 1);
+          break;
+        case SBEND:
+          file_sbend(words, nline - 1);
+          break;
+        case ABEND:
+          file_abend(words, nline - 1);
+          break;
+        case PAULI:
+          file_pauli(words, nline - 1);
+          break;
+        case DISPERSION:
+          file_dispersion(words, nline - 1);
+          break;
+        case UB:
+          file_ub(words, nline - 1);
+          break;
+        case OUTPLANE:
+          file_outplane(words, nline - 1);
+          break;
+        case TORSION:
+          file_torsion(words, nline - 1);
+          break;
+        case PITORSION:
+          file_pitorsion(words, nline - 1);
+          break;
+        case ATOMMULT:
+          file_multipole(words, nline - 1);
+          break;
+        case QPENETRATION:
+          file_charge_penetration(words, nline - 1);
+          break;
+        case DIPPOLAR:
+          file_dippolar(words, nline - 1);
+          break;
+        case QTRANSFER:
+          file_charge_transfer(words, nline - 1);
+          break;
+        case UNKNOWN:
+        case END_OF_FILE:
+        default:
+          ;    // do nothing
+      }
     }
 
     if (n < 0) break;
@@ -214,7 +320,7 @@ void PairAmoeba::read_prmfile(char *filename)
   if (me == 0) fclose(fptr);
 
   if (forcefield_flag == 0 || atomtype_flag == 0)
-    error->all(FLERR,"Pair amoeba potential file incomplete");
+    error->all(FLERR, "Pair {} potential file {} incomplete", mystyle, filename);
 }
 
 /* ----------------------------------------------------------------------
@@ -223,7 +329,7 @@ void PairAmoeba::read_prmfile(char *filename)
 
 void PairAmoeba::read_keyfile(char *filename)
 {
-  double aprd,bprd,cprd;
+  double aprd, bprd, cprd;
 
   // default settings for which there are keyword options
 
@@ -280,61 +386,62 @@ void PairAmoeba::read_keyfile(char *filename)
   FILE *fptr;
   char line[MAXLINE];
   if (me == 0) {
-    fptr = utils::open_potential(filename,lmp,nullptr);
+    fptr = utils::open_potential(filename, lmp, nullptr);
     if (fptr == nullptr)
-      error->one(FLERR,"Cannot open AMOEBA key file {}: {}",filename, utils::getsyserror());
+      error->one(FLERR, "Cannot open {} key file {}: {}", utils::uppercase(mystyle), filename,
+                 utils::getsyserror());
   }
 
   // read lines, one at a time
 
   int n;
-  char *ptr,*keyword;
+  char *ptr;
 
   while (true) {
     if (me == 0) {
-      ptr = fgets(line,MAXLINE,fptr);
-      if (!ptr) n = -1;
-      else n = strlen(line);
+      ptr = fgets(line, MAXLINE, fptr);
+      if (!ptr)
+        n = -1;
+      else
+        n = strlen(line) + 1;
     }
-    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
     if (n < 0) break;
-    MPI_Bcast(line,n+1,MPI_CHAR,0,world);
-    if (strspn(line," \t\n\r") == strlen(line)) continue;
+    MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
-    // convert all chars in line to lower-case
+    // skip over empty or comment lines
+    auto trimmed = utils::lowercase(utils::trim(line));
+    if (trimmed.empty() || utils::strmatch(trimmed, "^#") || utils::strmatch(trimmed, "!!"))
+      continue;
 
-    for (int i = 0; i < n; i++)
-      line[i] = tolower(line[i]);
+    const auto words = Tokenizer(trimmed).as_vector();
+    const int nwords = words.size();
+    const auto keyword = words[0];
 
-    char *copy;
-    char **words;
-    int nwords = tokenize(line,words,copy);
-    keyword = words[0];
+    if (utils::strmatch(keyword, "^[^a-z]+")) {
+      ;    // ignore keywords that do not start with text
+    } else if (keyword == "a-axis") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      aprd = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "b-axis") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      bprd = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "c-axis") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      cprd = utils::numeric(FLERR, words[1], false, lmp);
 
-    if (strstr(keyword,"#") || strstr(keyword,"!!") || !isalpha(keyword[0])) {
-
-    } else if (strcmp(keyword,"a-axis") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      aprd = utils::numeric(FLERR,words[1],true,lmp);
-    } else if (strcmp(keyword,"b-axis") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      bprd = utils::numeric(FLERR,words[1],true,lmp);
-    } else if (strcmp(keyword,"c-axis") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      cprd = utils::numeric(FLERR,words[1],true,lmp);
-
-    } else if (strcmp(keyword,"cutoff") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      double cut = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      double cut = utils::numeric(FLERR, words[1], false, lmp);
       vdwcut = repcut = dispcut = mpolecut = ctrncut = ewaldcut = dewaldcut = cut;
       vdwtaper = 0.9 * vdwcut;
       reptaper = 0.9 * repcut;
       disptaper = 0.9 * dispcut;
       mpoletaper = 0.65 * mpolecut;
       ctrntaper = 0.9 * ctrncut;
-    } else if (strcmp(keyword,"taper") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      double taper = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      double taper = utils::numeric(FLERR, words[1], false, lmp);
       if (taper >= 1.0) {
         vdwtaper = reptaper = disptaper = mpoletaper = ctrntaper = taper;
       } else {
@@ -345,189 +452,189 @@ void PairAmoeba::read_keyfile(char *filename)
         mpoletaper = taper * mpolecut;
         ctrntaper = taper * ctrncut;
       }
-    } else if (strcmp(keyword,"vdw-cutoff") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      vdwcut = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "vdw-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      vdwcut = utils::numeric(FLERR, words[1], false, lmp);
       vdwtaper = 0.9 * vdwcut;
-    } else if (strcmp(keyword,"repulsion-cutoff") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      repcut = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "repulsion-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      repcut = utils::numeric(FLERR, words[1], false, lmp);
       reptaper = 0.9 * repcut;
-    } else if (strcmp(keyword,"dispersion-cutoff") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      dispcut = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "dispersion-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      dispcut = utils::numeric(FLERR, words[1], false, lmp);
       disptaper = 0.9 * dispcut;
-    } else if (strcmp(keyword,"mpole-cutoff") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      mpolecut = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "mpole-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      mpolecut = utils::numeric(FLERR, words[1], false, lmp);
       mpoletaper = 0.65 * mpolecut;
-    } else if (strcmp(keyword,"ctrn-cutoff") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      ctrncut = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "ctrn-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      ctrncut = utils::numeric(FLERR, words[1], false, lmp);
       ctrntaper = 0.9 * ctrncut;
-    } else if (strcmp(keyword,"ewald-cutoff") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      ewaldcut = utils::numeric(FLERR,words[1],true,lmp);
-    } else if (strcmp(keyword,"dewald-cutoff") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      dewaldcut = utils::numeric(FLERR,words[1],true,lmp);
-    } else if (strcmp(keyword,"usolve-cutoff") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      usolvcut = utils::numeric(FLERR,words[1],true,lmp);
-    } else if (strcmp(keyword,"usolve-diag") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      udiag = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "ewald-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      ewaldcut = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "dewald-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      dewaldcut = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "usolve-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      usolvcut = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "usolve-diag") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      udiag = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (strcmp(keyword,"vdw-taper") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      vdwtaper = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "vdw-taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      vdwtaper = utils::numeric(FLERR, words[1], false, lmp);
       if (vdwtaper < 1.0) vdwtaper = -vdwtaper * vdwcut;
-    } else if (strcmp(keyword,"repulsion-taper") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      reptaper = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "repulsion-taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      reptaper = utils::numeric(FLERR, words[1], false, lmp);
       if (reptaper < 1.0) reptaper = -reptaper * repcut;
-    } else if (strcmp(keyword,"dispersion-taper") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      disptaper = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "dispersion-taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      disptaper = utils::numeric(FLERR, words[1], false, lmp);
       if (disptaper < 1.0) disptaper = -disptaper * vdwcut;
-    } else if (strcmp(keyword,"mpole-taper") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      mpoletaper = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "mpole-taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      mpoletaper = utils::numeric(FLERR, words[1], false, lmp);
       if (mpoletaper < 1.0) mpoletaper = -mpoletaper * vdwcut;
-    } else if (strcmp(keyword,"ctrn-taper") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      ctrntaper = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "ctrn-taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      ctrntaper = utils::numeric(FLERR, words[1], false, lmp);
       if (ctrntaper < 1.0) ctrntaper = -ctrntaper * vdwcut;
 
-    } else if (strcmp(keyword,"delta-halgren") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      dhal = utils::numeric(FLERR,words[1],true,lmp);
-    } else if (strcmp(keyword,"gamma-halgren") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      ghal = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "delta-halgren") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      dhal = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "gamma-halgren") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      ghal = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (strcmp(keyword,"ewald") == 0) {
-      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+    } else if (keyword == "ewald") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
       use_ewald = 1;
-    } else if (strcmp(keyword,"dewald") == 0) {
-      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+    } else if (keyword == "dewald") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
       use_dewald = 1;
 
-    } else if (strcmp(keyword,"pme-order") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      bseorder = utils::numeric(FLERR,words[1],true,lmp);
-    } else if (strcmp(keyword,"ppme-order") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      bsporder = utils::numeric(FLERR,words[1],true,lmp);
-    } else if (strcmp(keyword,"dpme-order") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      bsdorder = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "pme-order") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      bseorder = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "ppme-order") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      bsporder = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "dpme-order") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      bsdorder = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (strcmp(keyword,"pme-grid") == 0) {
-      if (nwords != 2 && nwords != 4)
-        error->all(FLERR,"AMOEBA keyfile line is invalid");
+    } else if (keyword == "pme-grid") {
+      if (nwords != 2 && nwords != 4) error->all(FLERR, "AMOEBA keyfile line is invalid");
       if (nwords == 2)
-        nefft1 = nefft2 = nefft3 = utils::numeric(FLERR,words[1],true,lmp);
+        nefft1 = nefft2 = nefft3 = utils::numeric(FLERR, words[1], false, lmp);
       else {
-        nefft1 = utils::numeric(FLERR,words[1],true,lmp);
-        nefft2 = utils::numeric(FLERR,words[2],true,lmp);
-        nefft3 = utils::numeric(FLERR,words[3],true,lmp);
+        nefft1 = utils::numeric(FLERR, words[1], false, lmp);
+        nefft2 = utils::numeric(FLERR, words[2], false, lmp);
+        nefft3 = utils::numeric(FLERR, words[3], false, lmp);
       }
       pmegrid_key = 1;
-    } else if (strcmp(keyword,"dpme-grid") == 0) {
-      if (nwords != 2 && nwords != 4)
-        error->all(FLERR,"AMOEBA keyfile line is invalid");
+    } else if (keyword == "dpme-grid") {
+      if (nwords != 2 && nwords != 4) error->all(FLERR, "AMOEBA keyfile line is invalid");
       if (nwords == 2)
-        ndfft1 = ndfft2 = ndfft3 = utils::numeric(FLERR,words[1],true,lmp);
+        ndfft1 = ndfft2 = ndfft3 = utils::numeric(FLERR, words[1], false, lmp);
       else {
-        ndfft1 = utils::numeric(FLERR,words[1],true,lmp);
-        ndfft2 = utils::numeric(FLERR,words[2],true,lmp);
-        ndfft3 = utils::numeric(FLERR,words[3],true,lmp);
+        ndfft1 = utils::numeric(FLERR, words[1], false, lmp);
+        ndfft2 = utils::numeric(FLERR, words[2], false, lmp);
+        ndfft3 = utils::numeric(FLERR, words[3], false, lmp);
       }
       dpmegrid_key = 1;
 
-    } else if (strcmp(keyword,"ewald-alpha") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      aeewald = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "ewald-alpha") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      aeewald = utils::numeric(FLERR, words[1], false, lmp);
       aeewald_key = 1;
-    } else if (strcmp(keyword,"pewald-alpha") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      apewald = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "pewald-alpha") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      apewald = utils::numeric(FLERR, words[1], false, lmp);
       apewald_key = 1;
-    } else if (strcmp(keyword,"dewald-alpha") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      adewald = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "dewald-alpha") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      adewald = utils::numeric(FLERR, words[1], false, lmp);
       adewald_key = 1;
 
-    // polarization options
+      // polarization options
 
-    } else if (strcmp(words[0],"polarization") == 0) {
-      if (strcmp(words[1],"mutual") == 0) poltyp = MUTUAL;
-      else if (strstr(words[1],"opt") == words[1]) {
+    } else if (keyword == "polarization") {
+      if (words[1] == "mutual")
+        poltyp = MUTUAL;
+      else if (utils::strmatch(words[1], "^opt")) {
         poltyp = OPT;
-        if (strcmp(words[1],"opt") == 0) optorder = 4;
-        else optorder = utils::inumeric(FLERR,&words[1][3],true,lmp);
+        if (words[1] == "opt")
+          optorder = 4;
+        else
+          optorder = utils::inumeric(FLERR, &words[1][3], false, lmp);
         if (optorder < 1 || optorder > 6)
-          error->all(FLERR,"Unrecognized polarization OPTn in AMOEBA FF file");
-      } else if (strcmp(words[1],"tcg") == 0)
-        error->all(FLERR,"Polarization TCG not yet supported in AMOEBA/HIPPO");
-      else if (strcmp(words[1],"direct") == 0) poltyp = DIRECT;
-      else error->all(FLERR,"Unrecognized polarization in AMOEBA FF file");
+          error->all(FLERR, "Unrecognized polarization OPT{} in AMOEBA FF file", optorder);
+      } else if (words[1] == "tcg")
+        error->all(FLERR, "Polarization TCG not yet supported in AMOEBA/HIPPO");
+      else if (words[1] == "direct")
+        poltyp = DIRECT;
+      else
+        error->all(FLERR, "Unrecognized polarization in AMOEBA FF file");
 
-    } else if (strcmp(keyword,"polar-predict") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      if (strcmp(words[1],"gear") == 0) {
+    } else if (keyword == "polar-predict") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      if (words[1] == "gear") {
         polpred = GEAR;
         maxualt = 7;
-      } else if (strcmp(words[1],"aspc") == 0) {
+      } else if (words[1] == "aspc") {
         polpred = ASPC;
         maxualt = 17;
-      } else if (strcmp(words[1],"lsqr") == 0) {
+      } else if (words[1] == "lsqr") {
         polpred = LSQR;
         maxualt = 7;
-      } else error->all(FLERR,"AMOEBA keyfile line is invalid");
+      } else
+        error->all(FLERR, "AMOEBA keyfile line is invalid");
       use_pred = 1;
-    } else if (strcmp(keyword,"polar-iter") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      politer = utils::inumeric(FLERR,words[1],true,lmp);
-    } else if (strcmp(keyword,"polar-eps") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      poleps = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "polar-iter") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      politer = utils::inumeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "polar-eps") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      poleps = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (strcmp(keyword,"pcg-precond") == 0) {
-      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+    } else if (keyword == "pcg-precond") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
       pcgprec = 1;
-    } else if (strcmp(keyword,"pcg-noprecond") == 0) {
-      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+    } else if (keyword == "pcg-noprecond") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
       pcgprec = 0;
-    } else if (strcmp(keyword,"pcg-guess") == 0) {
-      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+    } else if (keyword == "pcg-guess") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
       pcgguess = 1;
-    } else if (strcmp(keyword,"pcg-noguess") == 0) {
-      if (nwords != 1) error->all(FLERR,"AMOEBA keyfile line is invalid");
+    } else if (keyword == "pcg-noguess") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
       pcgguess = 0;
-    } else if (strcmp(keyword,"pcg-peek") == 0) {
-      if (nwords != 2) error->all(FLERR,"AMOEBA keyfile line is invalid");
-      pcgpeek = utils::numeric(FLERR,words[1],true,lmp);
+    } else if (keyword == "pcg-peek") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      pcgpeek = utils::numeric(FLERR, words[1], false, lmp);
 
-    // Tinker keywords that LAMMPS can skip
+      // Tinker keywords that LAMMPS can skip
 
-    } else if (strcmp(keyword,"parameters") == 0) {
-    } else if (strcmp(keyword,"verbose") == 0) {
-    } else if (strcmp(keyword,"openmp-threads") == 0) {
-    } else if (strcmp(keyword,"digits") == 0) {
-    } else if (strcmp(keyword,"neighbor-list") == 0) {
-    } else if (strcmp(keyword,"tau-temperature") == 0) {
-    } else if (strcmp(keyword,"tau-pressure") == 0) {
+    } else if (keyword == "parameters") {
+    } else if (keyword == "verbose") {
+    } else if (keyword == "openmp-threads") {
+    } else if (keyword == "digits") {
+    } else if (keyword == "neighbor-list") {
+    } else if (keyword == "tau-temperature") {
+    } else if (keyword == "tau-pressure") {
 
-    // error if LAMMPS does not recognize other keywords
+      // error if LAMMPS does not recognize other keywords
 
-    } else error->all(FLERR,
-                      "LAMMPS does not recognize AMOEBA keyfile keyword {}",
-                      keyword);
-
-    delete[] copy;
-    delete[] words;
+    } else
+      error->all(FLERR, "LAMMPS does not recognize AMOEBA keyfile keyword {}", keyword);
   }
 
   // close key file
@@ -542,332 +649,229 @@ void PairAmoeba::read_keyfile(char *filename)
   // error checks
 
   if (use_ewald || use_dewald) {
-    if (domain->nonperiodic)
-      error->all(FLERR,"AMOEBA KSpace requires fully periodic system");
+    if (domain->nonperiodic) error->all(FLERR, "AMOEBA KSpace requires fully periodic system");
   }
 
   if (aprd > 0.0 && (!domain->xperiodic || domain->xprd != aprd))
-    error->all(FLERR,"AMOEBA abc prd does not match LAMMPS domain");
+    error->all(FLERR, "AMOEBA abc prd does not match LAMMPS domain");
   if (bprd > 0.0 && (!domain->yperiodic || domain->yprd != bprd))
-    error->all(FLERR,"AMOEBA abc prd does not match LAMMPS domain");
+    error->all(FLERR, "AMOEBA abc prd does not match LAMMPS domain");
   if (cprd > 0.0 && (!domain->zperiodic || domain->zprd != cprd))
-    error->all(FLERR,"AMOEBA abc prd does not match LAMMPS domain");
+    error->all(FLERR, "AMOEBA abc prd does not match LAMMPS domain");
 }
 
 /* ---------------------------------------------------------------------- */
 
-int PairAmoeba::read_section_line(FILE *fp, char *line,
-                                  int &nextflag, char *next)
+void PairAmoeba::file_ffield(const std::vector<std::string> &words, int nline)
 {
-  // loop on read line
-  // if next line defined, use it instead of read
-  // return -1 if EOF
-  // skip line if blank
-  // tokenize
-  // if first word starts with ####, return 0
-  // if first word starts with # or !!, continue
-  // append continuation lines to line
-  //   until a line is blank, starts with #, starts with alpha char, or EOF
-  // save next line read, and set nextflag for next call
-  // return length of line
+  if (words.size() < 2)
+    error->all(FLERR, "Keyword {} without argument(s) in {} PRM file", words[0], mystyle);
 
-  char *ptr,*copy,*copy_next;
-  char **words,**words_next;
-  int nwords, nwords_next;
+  if (words[0] == "forcefield") {
+    forcefield = utils::strdup(words[1]);
+  } else if (words[0] == "bond-cubic") {
+    bond_cubic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "bond-quartic") {
+    bond_quartic = utils::numeric(FLERR, words[1], false, lmp);
 
-  copy = copy_next = nullptr;
-  words = words_next = nullptr;
+  } else if (words[0] == "angle-cubic") {
+    angle_cubic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "angle-quartic") {
+    angle_quartic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "angle-pentic") {
+    angle_pentic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "angle-sextic") {
+    angle_sextic = utils::numeric(FLERR, words[1], false, lmp);
 
-  while (true) {
-    if (nextflag) {
-      strcpy(line,next);
-      nextflag = 0;
+  } else if (words[0] == "opbendtype") {
+    if (words[1] == "allinger") {
+      opbendtype = ALLINGER;
     } else {
-      ptr = fgets(line,MAXLINE,fp);
-      if (!ptr) return -1;
+      error->all(FLERR, "Unrecognized opbendtype {} in {} PRM file", words[1], mystyle);
     }
+  } else if (words[0] == "opbend-cubic") {
+    opbend_cubic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "opbend-quartic") {
+    opbend_quartic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "opbend-pentic") {
+    opbend_pentic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "opbend-sextic") {
+    opbend_sextic = utils::numeric(FLERR, words[1], false, lmp);
 
-    if (strspn(line," \t\n\r") == strlen(line)) continue;
-    nwords = tokenize(line,words,copy);
-    if (strstr(words[0],"####")) {
-      delete[] words;
-      delete[] copy;
-      return 0;
-    }
-    if (strstr(words[0],"#") || strstr(words[0],"!!") || !isalpha(words[0][0])) {
-      delete[] words;
-      delete[] copy;
-      words = nullptr;
-      copy = nullptr;
-      continue;
-    }
-    while (true) {
-      ptr = fgets(next,MAXLINE,fp);
-      if (!ptr) {
-        nextflag = 0;
-        delete[] words;
-        delete[] copy;
-        return strlen(line);
-      }
-      nwords_next = tokenize(next,words_next,copy_next);
-      if (nwords_next == 0) break;
-      if (words_next[0][0] == '#') break;
-      if (isalpha(words_next[0][0])) break;
-      strcat(line,next);
-      delete[] words_next;
-      delete[] copy_next;
-    }
-    nextflag = 1;
-    break;
-  }
+  } else if (words[0] == "torsionunit") {
+    torsion_unit = utils::numeric(FLERR, words[1], false, lmp);
 
-  delete[] copy;
-  delete[] words;
-  delete[] copy_next;
-  delete[] words_next;
+  } else if (words[0] == "vdwtype") {
+    if (words[1] == "buffered-14-7")
+      vdwtype = BUFFERED_14_7;
+    else
+      error->all(FLERR, "Unrecognized vdwtype {} in {} PRM file", words[1], mystyle);
+  } else if (words[0] == "radiusrule") {
+    if (words[1] == "arithmetic")
+      radius_rule = ARITHMETIC;
+    else if (words[1] == "geometric")
+      radius_rule = GEOMETRIC;
+    else if (words[1] == "cubic-mean")
+      radius_rule = CUBIC_MEAN;
+    else
+      error->all(FLERR, "Unrecognized radiusrule {} in {} PRM file", words[1], mystyle);
+  } else if (words[0] == "radiustype") {
+    if (words[1] == "r-min")
+      radius_type = R_MIN;
+    else if (words[1] == "sigma")
+      radius_type = SIGMA;
+    else
+      error->all(FLERR, "Unrecognized radiustype {} in {} PRM file", words[1], mystyle);
+  } else if (words[0] == "radiussize") {
+    if (words[1] == "diameter")
+      radius_size = DIAMETER;
+    else
+      error->all(FLERR, "Unrecognized radiussize {} in {} PRM file", words[1], mystyle);
+  } else if (words[0] == "epsilonrule") {
+    if (words[1] == "arithmetic")
+      epsilon_rule = ARITHMETIC;
+    else if (words[1] == "geometric")
+      epsilon_rule = GEOMETRIC;
+    else if (words[1] == "harmonic")
+      epsilon_rule = HARMONIC;
+    else if (words[1] == "hhg")
+      epsilon_rule = HHG;
+    else if (words[1] == "w-h")
+      epsilon_rule = W_H;
+    else
+      error->all(FLERR, "Unrecognized epsilonrule {} in {} PRM file", words[1], mystyle);
 
-  int n = strlen(line);
-  return n;
-}
-
-/* ----------------------------------------------------------------------
-   tokenize str into white-space separated words
-   return nwords = number of words
-   return words = vector of ptrs to each word
-   also return copystr since words points into it
-   if a word is !!, that word and the rest of the line is discarded
-   IMPORTANT: caller must delete words and copystr
-------------------------------------------------------------------------- */
-
-int PairAmoeba::tokenize(char *str, char **&words, char *&copystr)
-{
-  int n = strlen(str) + 1;
-  copystr = new char[n];
-  strcpy(copystr,str);
-
-  int nword = count_words(copystr);
-  words = new char*[nword];
-
-  nword = 0;
-  char *word = strtok(copystr," \t\n\r\f");
-  while (word) {
-    words[nword++] = word;
-    word = strtok(NULL," \t\n\r\f");
-    if (word && strcmp(word,"!!") == 0) break;
-  }
-
-  return nword;
-}
-
-/* ----------------------------------------------------------------------
-   count and return words in a single line
-   make copy of line before using strtok so as not to change line
-------------------------------------------------------------------------- */
-
-int PairAmoeba::count_words(const char *line)
-{
-  int n = strlen(line) + 1;
-  char *copy = new char[n];
-  strcpy(copy,line);
-
-  if (strtok(copy," \t\n\r\f") == NULL) {
-    delete[] copy;
-    return 0;
-  }
-  n = 1;
-  while (strtok(NULL," \t\n\r\f")) n++;
-
-  delete[] copy;
-  return n;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairAmoeba::file_ffield(int nwords, char **words)
-{
-  if (strcmp(words[0],"forcefield") == 0) {
-    int n = strlen(words[1]) + 1;
-    forcefield = new char[n];
-    strcpy(forcefield,words[1]);
-
-  } else if (strcmp(words[0],"bond-cubic") == 0) {
-    bond_cubic = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"bond-quartic") == 0) {
-    bond_quartic = utils::numeric(FLERR,words[1],true,lmp);
-
-  } else if (strcmp(words[0],"angle-cubic") == 0) {
-    angle_cubic = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"angle-quartic") == 0) {
-    angle_quartic = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"angle-pentic") == 0) {
-    angle_pentic = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"angle-sextic") == 0) {
-    angle_sextic = utils::numeric(FLERR,words[1],true,lmp);
-
-  } else if (strcmp(words[0],"opbendtype") == 0) {
-    if (strcmp(words[1],"allinger") == 0) opbendtype = ALLINGER;
-    else error->all(FLERR,"Unrecognized opbendtype in AMOEBA FF file");
-  } else if (strcmp(words[0],"opbend-cubic") == 0) {
-    opbend_cubic = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"opbend-quartic") == 0) {
-    opbend_quartic = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"opbend-pentic") == 0) {
-    opbend_pentic = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"opbend-sextic") == 0) {
-    opbend_sextic = utils::numeric(FLERR,words[1],true,lmp);
-
-  } else if (strcmp(words[0],"torsionunit") == 0) {
-    torsion_unit = utils::numeric(FLERR,words[1],true,lmp);
-
-  } else if (strcmp(words[0],"vdwtype") == 0) {
-    if (strcmp(words[1],"buffered-14-7") == 0) vdwtype = BUFFERED_14_7;
-    else error->all(FLERR,"Unrecognized vdwtype in AMOEBA FF file");
-  } else if (strcmp(words[0],"radiusrule") == 0) {
-    if (strcmp(words[1],"arithmetic") == 0) radius_rule = ARITHMETIC;
-    else if (strcmp(words[1],"geometric") == 0) radius_rule = GEOMETRIC;
-    else if (strcmp(words[1],"cubic-mean") == 0) radius_rule = CUBIC_MEAN;
-    else error->all(FLERR,"Unrecognized radiusrule in AMOEBA FF file");
-  } else if (strcmp(words[0],"radiustype") == 0) {
-    if (strcmp(words[1],"r-min") == 0) radius_type = R_MIN;
-    else if (strcmp(words[1],"sigma") == 0) radius_type = SIGMA;
-    else error->all(FLERR,"Unrecognized radiustype in AMOEBA FF file");
-  } else if (strcmp(words[0],"radiussize") == 0) {
-    if (strcmp(words[1],"diameter") == 0) radius_size = DIAMETER;
-    else error->all(FLERR,"Unrecognized radiussize in AMOEBA FF file");
-  } else if (strcmp(words[0],"epsilonrule") == 0) {
-    if (strcmp(words[1],"arithmetic") == 0) epsilon_rule = ARITHMETIC;
-    else if (strcmp(words[1],"geometric") == 0) epsilon_rule = GEOMETRIC;
-    else if (strcmp(words[1],"harmonic") == 0) epsilon_rule = HARMONIC;
-    else if (strcmp(words[1],"hhg") == 0) epsilon_rule = HHG;
-    else if (strcmp(words[1],"w-h") == 0) epsilon_rule = W_H;
-    else error->all(FLERR,"Unrecognized epsilonrule in AMOEBA FF file");
-
-  } else if (strcmp(words[0],"dielectric") == 0) {
-    am_dielectric = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"polarization") == 0) {
-    if (strcmp(words[1],"mutual") == 0) poltyp = MUTUAL;
-    else if (strstr(words[1],"opt") == words[1]) {
+  } else if (words[0] == "dielectric") {
+    am_dielectric = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polarization") {
+    if (words[1] == "mutual")
+      poltyp = MUTUAL;
+    else if (utils::strmatch(words[1], "^opt")) {
       poltyp = OPT;
-      if (strcmp(words[1],"opt") == 0) optorder = 4;
-      else optorder = utils::inumeric(FLERR,&words[1][3],true,lmp);
+      if (words[1] == "opt")
+        optorder = 4;
+      else
+        optorder = utils::inumeric(FLERR, words[1].c_str() + 3, false, lmp);
       if (optorder < 1 || optorder > 6)
-        error->all(FLERR,"Unrecognized polarization OPTn in AMOEBA FF file");
-    } else if (strcmp(words[1],"tcg") == 0)
-      error->all(FLERR,"Polarization TCG not yet supported in AMOEBA/HIPPO");
-    else if (strcmp(words[1],"direct") == 0) poltyp = DIRECT;
-    else error->all(FLERR,"Unrecognized polarization in AMOEBA FF file");
+        error->all(FLERR, "Unrecognized polarization {} in {} PRM file line {}", words[1], mystyle);
+    } else if (words[1] == "tcg")
+      error->all(FLERR, "Polarization TCG not yet supported in AMOEBA/HIPPO");
+    else if (words[1] == "direct")
+      poltyp = DIRECT;
+    else
+      error->all(FLERR, "Unrecognized polarization {} in {} PRM file", words[1], mystyle);
 
-  } else if (strcmp(words[0],"vdw-12-scale") == 0) {
-    special_hal[1] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"vdw-13-scale") == 0) {
-    special_hal[2] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"vdw-14-scale") == 0) {
-    special_hal[3] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"vdw-15-scale") == 0) {
-    special_hal[4]  = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (words[0] == "vdw-12-scale") {
+    special_hal[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "vdw-13-scale") {
+    special_hal[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "vdw-14-scale") {
+    special_hal[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "vdw-15-scale") {
+    special_hal[4] = utils::numeric(FLERR, words[1], false, lmp);
 
-  } else if (strcmp(words[0],"rep-12-scale") == 0) {
-    special_repel[1] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"rep-13-scale") == 0) {
-    special_repel[2] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"rep-14-scale") == 0) {
-    special_repel[3] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"rep-15-scale") == 0) {
-    special_repel[4]  = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (words[0] == "rep-12-scale") {
+    special_repel[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "rep-13-scale") {
+    special_repel[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "rep-14-scale") {
+    special_repel[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "rep-15-scale") {
+    special_repel[4] = utils::numeric(FLERR, words[1], false, lmp);
 
-  } else if (strcmp(words[0],"disp-12-scale") == 0) {
-    special_disp[1] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"disp-13-scale") == 0) {
-    special_disp[2] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"disp-14-scale") == 0) {
-    special_disp[3] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"disp-15-scale") == 0) {
-    special_disp[4]  = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (words[0] == "disp-12-scale") {
+    special_disp[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "disp-13-scale") {
+    special_disp[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "disp-14-scale") {
+    special_disp[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "disp-15-scale") {
+    special_disp[4] = utils::numeric(FLERR, words[1], false, lmp);
 
-  } else if (strcmp(words[0],"mpole-12-scale") == 0) {
-    special_mpole[1] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"mpole-13-scale") == 0) {
-    special_mpole[2] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"mpole-14-scale") == 0) {
-    special_mpole[3] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"mpole-15-scale") == 0) {
-    special_mpole[4] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (words[0] == "mpole-12-scale") {
+    special_mpole[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "mpole-13-scale") {
+    special_mpole[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "mpole-14-scale") {
+    special_mpole[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "mpole-15-scale") {
+    special_mpole[4] = utils::numeric(FLERR, words[1], false, lmp);
 
-  } else if (strcmp(words[0],"polar-12-scale") == 0) {
-    special_polar_pscale[1] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"polar-13-scale") == 0) {
-    special_polar_pscale[2] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"polar-14-scale") == 0) {
-    special_polar_pscale[3] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"polar-15-scale") == 0) {
-    special_polar_pscale[4] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (words[0] == "polar-12-scale") {
+    special_polar_pscale[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-13-scale") {
+    special_polar_pscale[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-14-scale") {
+    special_polar_pscale[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-15-scale") {
+    special_polar_pscale[4] = utils::numeric(FLERR, words[1], false, lmp);
 
-  } else if (strcmp(words[0],"polar-12-intra") == 0) {
-    special_polar_piscale[1] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"polar-13-intra") == 0) {
-    special_polar_piscale[2] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"polar-14-intra") == 0) {
-    special_polar_piscale[3] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"polar-15-intra") == 0) {
-    special_polar_piscale[4] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (words[0] == "polar-12-intra") {
+    special_polar_piscale[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-13-intra") {
+    special_polar_piscale[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-14-intra") {
+    special_polar_piscale[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-15-intra") {
+    special_polar_piscale[4] = utils::numeric(FLERR, words[1], false, lmp);
 
-  } else if (strcmp(words[0],"induce-12-scale") == 0) {
-    special_polar_wscale[1] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"induce-13-scale") == 0) {
-    special_polar_wscale[2] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"induce-14-scale") == 0) {
-    special_polar_wscale[3] = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"induce-15-scale") == 0) {
-    special_polar_wscale[4] = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (words[0] == "induce-12-scale") {
+    special_polar_wscale[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "induce-13-scale") {
+    special_polar_wscale[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "induce-14-scale") {
+    special_polar_wscale[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "induce-15-scale") {
+    special_polar_wscale[4] = utils::numeric(FLERR, words[1], false, lmp);
 
-  } else if (strcmp(words[0],"direct-11-scale") == 0) {
-    polar_dscale = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"direct-12-scale") == 0 ||
-             strcmp(words[0],"direct-13-scale") == 0 ||
-             strcmp(words[0],"direct-14-scale") == 0) {
-    double tmp = utils::numeric(FLERR,words[1],true,lmp);
+  } else if (words[0] == "direct-11-scale") {
+    polar_dscale = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (utils::strmatch(words[0], "^direct-1[234]-scale$")) {
+    double tmp = utils::numeric(FLERR, words[1], false, lmp);
     if (tmp != 1.0)
-      error->all(FLERR,"AMOEBA FF file direct-scale 1-2, 1-3, 1-4 values should be 1.0");
-
-  } else if (strcmp(words[0],"mutual-11-scale") == 0) {
-    polar_uscale = utils::numeric(FLERR,words[1],true,lmp);
-  } else if (strcmp(words[0],"mutual-12-scale") == 0 ||
-             strcmp(words[0],"mutual-13-scale") == 0 ||
-             strcmp(words[0],"mutual-14-scale") == 0) {
-    double tmp = utils::numeric(FLERR,words[1],true,lmp);
+      error->all(FLERR, "{} FF direct-scale 1-2, 1-3, 1-4 values should be 1.0",
+                 utils::uppercase(mystyle));
+  } else if (words[0] == "mutual-11-scale") {
+    polar_uscale = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (utils::strmatch(words[0], "^mutual-1[234]-scale$")) {
+    double tmp = utils::numeric(FLERR, words[1], false, lmp);
     if (tmp != 1.0)
-      error->all(FLERR,"AMOEBA FF file mutual-scale 1-2, 1-3, 1-4 values should be 1.0");
-
-  // error if LAMMPS does not recognize keyword
-
-  } else error->all(FLERR, "LAMMPS does not recognize AMOEBA PRM file setting {}", words[0]);
+      error->all(FLERR, "{} FF mutual-scale 1-2, 1-3, 1-4 values should be 1.0",
+                 utils::uppercase(mystyle));
+    // error if LAMMPS does not recognize keyword
+  } else {
+    error->all(FLERR, "LAMMPS does not recognize {} PRM file setting on line {}: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+  }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_literature(int nwords, char **words)
+void PairAmoeba::file_literature(const std::vector<std::string> &words, int /*nline*/)
 {
   // do nothing, this section is skipped
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_atomtype(int nwords, char **words)
+void PairAmoeba::file_atomtype(const std::vector<std::string> &words, int nline)
 {
-  if (nwords < 8)
-    error->all(FLERR,"AMOEBA atom type line is invalid");
-  if (strcmp(words[0],"atom") != 0)
-    error->all(FLERR,"AMOEBA atom type line is invalid");
+  if (words[0] != "atom")
+    error->all(FLERR, "{} PRM file atom type line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
 
-  int itype = utils::inumeric(FLERR,words[1],true,lmp);
-  int iclass = utils::inumeric(FLERR,words[2],true,lmp);
+  if (words.size() < 8)
+    error->all(FLERR, "{} PRM file atom type line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int itype = utils::inumeric(FLERR, words[1], false, lmp);
+  int iclass = utils::inumeric(FLERR, words[2], false, lmp);
 
   // grow per-type and per-class vecs/arrays as needed
 
-  allocate_type_class(itype,iclass);
-
-  n_amtype = MAX(n_amtype,itype);
-  n_amclass = MAX(n_amclass,iclass);
+  allocate_type_class(itype, iclass);
+  n_amtype = MAX(n_amtype, itype);
+  n_amclass = MAX(n_amclass, iclass);
 
   // store words from line
 
@@ -875,197 +879,237 @@ void PairAmoeba::file_atomtype(int nwords, char **words)
   amclass_defined[iclass] = 1;
   amtype2class[itype] = iclass;
 
-  atomic_num[itype] = utils::inumeric(FLERR,words[nwords-3],true,lmp);
-  am_mass[itype] = utils::numeric(FLERR,words[nwords-2],true,lmp);
-  valence[itype] = utils::inumeric(FLERR,words[nwords-1],true,lmp);
+  atomic_num[itype] = utils::inumeric(FLERR, words[words.size() - 3], false, lmp);
+  am_mass[itype] = utils::numeric(FLERR, words[words.size() - 2], false, lmp);
+  valence[itype] = utils::inumeric(FLERR, words[words.size() - 1], false, lmp);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_vdwl(int nwords, char **words)
+void PairAmoeba::file_vdwl(const std::vector<std::string> &words, int nline)
 {
-  if (nwords != 4 && nwords != 5)
-    error->all(FLERR,"AMOEBA Van der Waals line is invalid");
-  if (strcmp(words[0],"vdw") != 0)
-    error->all(FLERR,"AMOEBA Van der Waals line is invalid");
+  if (words[0] != "vdw")
+    error->all(FLERR, "{} PRM file Van der Waals line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
 
-  int iclass = utils::inumeric(FLERR,words[1],true,lmp);
+  if (words.size() != 4 && words.size() != 5)
+    error->all(FLERR, "{} PRM file Vand der Walls line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int iclass = utils::inumeric(FLERR, words[1], false, lmp);
   if (iclass < 1 || iclass > n_amclass)
-    error->all(FLERR,"AMOEBA Van der Waals type index is invalid");
+    error->all(FLERR, "{} RPM file Van der Waals type index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), iclass, nline, utils::join_words(words, " "));
 
-  vdwl_sigma[iclass] = utils::numeric(FLERR,words[2],true,lmp);
-  vdwl_eps[iclass] = utils::numeric(FLERR,words[3],true,lmp);
-  if (nwords == 4) kred[iclass] = 0.0;
-  else kred[iclass] = utils::numeric(FLERR,words[4],true,lmp);
+  vdwl_sigma[iclass] = utils::numeric(FLERR, words[2], false, lmp);
+  vdwl_eps[iclass] = utils::numeric(FLERR, words[3], false, lmp);
+  if (words.size() == 4)
+    kred[iclass] = 0.0;
+  else
+    kred[iclass] = utils::numeric(FLERR, words[4], false, lmp);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_vdwl_pair(int nwords, char **words)
+void PairAmoeba::file_vdwl_pair(const std::vector<std::string> &words, int nline)
 {
-  if (nwords != 5)
-    error->all(FLERR,"AMOEBA Van der Waals pair line is invalid");
-  if (strcmp(words[0],"vdwpr") != 0)
-    error->all(FLERR,"AMOEBA Van der Waals pair line is invalid");
+  if (words[0] != "vdwpr")
+    error->all(FLERR, "{} PRM file Van der Waals pair line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 5)
+    error->all(FLERR, "{} PRM file Van der Waals pair line {} has incorret length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
 
   if (nvdwl_pair == max_vdwl_pair) {
     max_vdwl_pair += DELTA_VDWL_PAIR;
-    memory->grow(vdwl_class_pair,max_vdwl_pair,2,"amoeba:vdwl_class_pair");
-    memory->grow(vdwl_sigma_pair,max_vdwl_pair,"amoeba:vdwl_sigma_pair");
-    memory->grow(vdwl_eps_pair,max_vdwl_pair,"amoeba:vdwl_eps_pair");
+    memory->grow(vdwl_class_pair, max_vdwl_pair, 2, "amoeba:vdwl_class_pair");
+    memory->grow(vdwl_sigma_pair, max_vdwl_pair, "amoeba:vdwl_sigma_pair");
+    memory->grow(vdwl_eps_pair, max_vdwl_pair, "amoeba:vdwl_eps_pair");
   }
 
-  vdwl_class_pair[nvdwl_pair][0] = utils::inumeric(FLERR,words[1],true,lmp);
-  vdwl_class_pair[nvdwl_pair][1] = utils::inumeric(FLERR,words[2],true,lmp);
-  vdwl_sigma_pair[nvdwl_pair] = utils::numeric(FLERR,words[3],true,lmp);
-  vdwl_eps_pair[nvdwl_pair] = utils::numeric(FLERR,words[4],true,lmp);
+  vdwl_class_pair[nvdwl_pair][0] = utils::inumeric(FLERR, words[1], false, lmp);
+  vdwl_class_pair[nvdwl_pair][1] = utils::inumeric(FLERR, words[2], false, lmp);
+  vdwl_sigma_pair[nvdwl_pair] = utils::numeric(FLERR, words[3], false, lmp);
+  vdwl_eps_pair[nvdwl_pair] = utils::numeric(FLERR, words[4], false, lmp);
   nvdwl_pair++;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_bstretch(int nwords, char **words)
+void PairAmoeba::file_bstretch(const std::vector<std::string> &words, int nline)
 {
-  if (nwords < 5)
-    error->all(FLERR,"AMOEBA bond stretch line is invalid");
-  if (strcmp(words[0],"bond") != 0)
-    error->all(FLERR,"AMOEBA bond stretch line is invalid");
+  if (words[0] != "bond")
+    error->all(FLERR, "{} PRM file bond stretch line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() < 5)
+    error->all(FLERR, "{} PRM file bond stretch line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_sbend(int nwords, char **words)
+void PairAmoeba::file_sbend(const std::vector<std::string> &words, int nline)
 {
-  if (nwords != 6)
-    error->all(FLERR,"AMOEBA strectch-bend line is invalid");
-  if (strstr(words[0],"strbnd") != words[0])
-    error->all(FLERR,"AMOEBA strectch-bend line is invalid");
+  if (words[0] != "strbnd")
+    error->all(FLERR, "{} PRM file stretch-bend line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 6)
+    error->all(FLERR, "{} PRM file stretch-bend line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_abend(int nwords, char **words)
+void PairAmoeba::file_abend(const std::vector<std::string> &words, int nline)
 {
-  if (nwords < 6)
-    error->all(FLERR,"AMOEBA angle bending line is invalid");
+  if (words.size() < 6)
+    error->all(FLERR, "{} PRM file angle bending line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_pauli(int nwords, char **words)
+void PairAmoeba::file_pauli(const std::vector<std::string> &words, int nline)
 {
-  if (nwords < 5)
-    error->all(FLERR,"AMOEBA Pauli repulsion line is invalid");
-  if (strstr(words[0],"repulsion") != words[0])
-    error->all(FLERR,"AMOEBA Pauli repulsion line is invalid");
+  if (words[0] != "repulsion")
+    error->all(FLERR, "{} PRM file Pauli repulsion line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
 
-  int itype = utils::inumeric(FLERR,words[1],true,lmp);
+  if (words.size() < 5)
+    error->all(FLERR, "{} PRM file Pauli repulsion line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int itype = utils::inumeric(FLERR, words[1], false, lmp);
   if (itype < 1 || itype > n_amtype)
-    error->all(FLERR,"AMOEBA Pauli repulsion type index is invalid");
+    error->all(FLERR, "{} PRM file Pauli repulsion type index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), itype, nline, utils::join_words(words, " "));
 
   // negate the elepr setting
 
-  sizpr[itype] = utils::numeric(FLERR,words[2],true,lmp);
-  dmppr[itype] = utils::numeric(FLERR,words[3],true,lmp);
-  elepr[itype] = - fabs(utils::numeric(FLERR,words[4],true,lmp));
+  sizpr[itype] = utils::numeric(FLERR, words[2], false, lmp);
+  dmppr[itype] = utils::numeric(FLERR, words[3], false, lmp);
+  elepr[itype] = -fabs(utils::numeric(FLERR, words[4], false, lmp));
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_dispersion(int nwords, char **words)
+void PairAmoeba::file_dispersion(const std::vector<std::string> &words, int nline)
 {
-  if (nwords < 4)
-    error->all(FLERR,"AMOEBA dispersion line is invalid");
-  if (strstr(words[0],"dispersion") != words[0])
-    error->all(FLERR,"AMOEBA dipersion line is invalid");
+  if (words[0] != "dispersion")
+    error->all(FLERR, "{} PRM file dispersion line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
 
-  int iclass = utils::inumeric(FLERR,words[1],true,lmp);
+  if (words.size() < 4)
+    error->all(FLERR, "{} PRM file dispersion line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int iclass = utils::inumeric(FLERR, words[1], false, lmp);
   if (iclass < 1 || iclass > n_amclass)
-    error->all(FLERR,"AMOEBA dispersion class index is invalid");
+    error->all(FLERR, "{} PRM file dispersion class index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), iclass, nline, utils::join_words(words, " "));
 
-  csix[iclass] = utils::numeric(FLERR,words[2],true,lmp);
-  adisp[iclass] = utils::numeric(FLERR,words[3],true,lmp);
+  csix[iclass] = utils::numeric(FLERR, words[2], false, lmp);
+  adisp[iclass] = utils::numeric(FLERR, words[3], false, lmp);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_ub(int nwords, char **words)
+void PairAmoeba::file_ub(const std::vector<std::string> &words, int nline)
 {
-  if (nwords != 6)
-    error->all(FLERR,"AMOEBA Urey-Bradley line is invalid");
-  if (strstr(words[0],"ureybrad") != words[0])
-    error->all(FLERR,"AMOEBA Urey-Bradley line is invalid");
+  if (words[0] != "ureybrad")
+    error->all(FLERR, "{} PRM file Urey-Bradley line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 6)
+    error->all(FLERR, "{} PRM file Urey-Bradley line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_outplane(int nwords, char **words)
+void PairAmoeba::file_outplane(const std::vector<std::string> &words, int nline)
 {
-  if (nwords != 6)
-    error->all(FLERR,"AMOEBA out-of-plane bend line is invalid");
-  if (strstr(words[0],"opbend") != words[0])
-    error->all(FLERR,"AMOEBA out-of-plane bend line is invalid");
+  if (words[0] != "opbend")
+    error->all(FLERR, "{} PRM file out-of-plane bend line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 6)
+    error->all(FLERR, "{} PRM file out-of-plane bend line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_torsion(int nwords, char **words)
+void PairAmoeba::file_torsion(const std::vector<std::string> &words, int nline)
 {
-  if (nwords != 14)
-    error->all(FLERR,"AMOEBA torsional line is invalid");
-  if (strstr(words[0],"torsion") != words[0])
-    error->all(FLERR,"AMOEBA torsional line is invalid");
+  if (words[0] != "torsion")
+    error->all(FLERR, "{} PRM file torsion line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 14)
+    error->all(FLERR, "{} PRM file torsion line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_pitorsion(int nwords, char **words)
+void PairAmoeba::file_pitorsion(const std::vector<std::string> &words, int nline)
 {
-  if (nwords != 4)
-    error->all(FLERR,"AMOEBA pi-torsion line is invalid");
-  if (strstr(words[0],"pitors") != words[0])
-    error->all(FLERR,"AMOEBA pi-torsion line is invalid");
+  if (words[0] != "pitors")
+    error->all(FLERR, "{} PRM file pi-torsion line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 4)
+    error->all(FLERR, "{} PRM file pi-torsion line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_multipole(int nwords, char **words)
+void PairAmoeba::file_multipole(const std::vector<std::string> &words, int nline)
 {
-  if (nwords < 12 || nwords > 15)
-    error->all(FLERR,"AMOEBA atomic multipole line is invalid");
-  if (strstr(words[0],"multipole") != words[0])
-    error->all(FLERR,"AMOEBA atomic multipole line is invalid");
+  if (words[0] != "multipole")
+    error->all(FLERR, "{} PRM file atomic multipole line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
 
-  int itype = utils::inumeric(FLERR,words[1],true,lmp);
+  if (words.size() < 12 || words.size() > 15)
+    error->all(FLERR, "{} PRM file atomic multipole line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int itype = utils::inumeric(FLERR, words[1], false, lmp);
   if (itype < 1 || itype > n_amtype)
-    error->all(FLERR,"AMOEBA atomic multipole type index is invalid");
+    error->all(FLERR, "{} PRM file atomic multipole type index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), itype, nline, utils::join_words(words, " "));
 
   int iframe = nmultiframe[itype];
-  if (iframe == MAX_FRAME_PER_TYPE)
-    error->all(FLERR,"AMOEBA MAX_FRAME_PER_TYPE is too small");
+  if (iframe >= MAX_FRAME_PER_TYPE)
+    error->all(FLERR, "{} MAX_FRAME_PER_TYPE is too small: {}", utils::uppercase(mystyle), iframe);
 
   int extra;
-  if (nwords == 12) {
+  if (words.size() == 12) {
     zpole[itype][iframe] = xpole[itype][iframe] = ypole[itype][iframe] = 0;
     extra = 2;
-  } else if (nwords == 13) {
-    zpole[itype][iframe] = utils::inumeric(FLERR,words[2],true,lmp);
+  } else if (words.size() == 13) {
+    zpole[itype][iframe] = utils::inumeric(FLERR, words[2], false, lmp);
     xpole[itype][iframe] = ypole[itype][iframe] = 0;
     extra = 3;
-  } else if (nwords == 14) {
-    zpole[itype][iframe] = utils::inumeric(FLERR,words[2],true,lmp);
-    xpole[itype][iframe] = utils::inumeric(FLERR,words[3],true,lmp);
+  } else if (words.size() == 14) {
+    zpole[itype][iframe] = utils::inumeric(FLERR, words[2], false, lmp);
+    xpole[itype][iframe] = utils::inumeric(FLERR, words[3], false, lmp);
     ypole[itype][iframe] = 0;
     extra = 4;
-  } else if (nwords == 15) {
-    zpole[itype][iframe] = utils::inumeric(FLERR,words[2],true,lmp);
-    xpole[itype][iframe] = utils::inumeric(FLERR,words[3],true,lmp);
-    ypole[itype][iframe] = utils::inumeric(FLERR,words[4],true,lmp);
+  } else if (words.size() == 15) {
+    zpole[itype][iframe] = utils::inumeric(FLERR, words[2], false, lmp);
+    xpole[itype][iframe] = utils::inumeric(FLERR, words[3], false, lmp);
+    ypole[itype][iframe] = utils::inumeric(FLERR, words[4], false, lmp);
     extra = 5;
   }
 
   for (int i = 0; i < 10; i++)
-    fpole[itype][iframe][i] = utils::numeric(FLERR,words[extra+i],true,lmp);
+    fpole[itype][iframe][i] = utils::numeric(FLERR, words[extra + i], false, lmp);
 
   // convert fpole to be 13 values by symmetrizing quadrupole 3x3 matrix
   // xx yx yy zx zy zz --> xx xy xz yz yy yz zx zy zz
@@ -1088,10 +1132,8 @@ void PairAmoeba::file_multipole(int nwords, char **words)
   // convert the dipole and quadrupole moments to Angstroms
   // quadrupole terms divided by 3 for use as traceless values
 
-  for (int i = 1; i < 4; i++)
-    fpole[itype][iframe][i] *= BOHR;
-  for (int i = 4; i < 13; i++)
-    fpole[itype][iframe][i] *= BOHR*BOHR / 3.0;
+  for (int i = 1; i < 4; i++) fpole[itype][iframe][i] *= BOHR;
+  for (int i = 4; i < 13; i++) fpole[itype][iframe][i] *= BOHR * BOHR / 3.0;
 
   // set mpaxis from xyz pole values
   // uses both positive and negative values
@@ -1120,71 +1162,80 @@ void PairAmoeba::file_multipole(int nwords, char **words)
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_charge_penetration(int nwords, char **words)
+void PairAmoeba::file_charge_penetration(const std::vector<std::string> &words, int nline)
 {
-  if (nwords < 4)
-    error->all(FLERR,"AMOEBA charge penetration line is invalid");
-  if (strstr(words[0],"chgpen") != words[0])
-    error->all(FLERR,"AMOEBA charge penetration line is invalid");
+  if (words[0] != "chgpen")
+    error->all(FLERR, "{} PRM file charge penetration line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
 
-  int iclass = utils::inumeric(FLERR,words[1],true,lmp);
+  if (words.size() < 4)
+    error->all(FLERR, "{} PRM file charge penetration line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int iclass = utils::inumeric(FLERR, words[1], false, lmp);
   if (iclass < 1 || iclass > n_amclass)
-    error->all(FLERR,"AMOEBA charge penetration class index is invalid");
+    error->all(FLERR, "{} PRM file charge penetration class index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), iclass, nline, utils::join_words(words, " "));
 
-  pcore[iclass] = fabs(utils::numeric(FLERR,words[2],true,lmp));
-  palpha[iclass] = utils::numeric(FLERR,words[3],true,lmp);
+  pcore[iclass] = fabs(utils::numeric(FLERR, words[2], false, lmp));
+  palpha[iclass] = utils::numeric(FLERR, words[3], false, lmp);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_dippolar(int nwords, char **words)
+void PairAmoeba::file_dippolar(const std::vector<std::string> &words, int nline)
 {
-  int nparams;
-  if (amoeba) nparams = 4;
-  else nparams = 3;
+  const int ndipparams = amoeba ? 4 : 3;
+  if (words[0] != "polarize")
+    error->all(FLERR, "{} PRM file dipole polariability line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
 
-  if (nwords < nparams)
-    error->all(FLERR,"AMOEBA dipole polarizability line is invalid");
-  if (strstr(words[0],"polarize") != words[0])
-    error->all(FLERR,"AMOEBA dipole polarizability line is invalid");
+  if (words.size() < ndipparams)
+    error->all(FLERR, "{} PRM file dipole polarizability line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
 
-  int itype = utils::inumeric(FLERR,words[1],true,lmp);
+  int itype = utils::inumeric(FLERR, words[1], false, lmp);
   if (itype < 1 || itype > n_amtype)
-    error->all(FLERR,"AMOEBA dipole polarizabilty type index is invalid");
+    error->all(FLERR, "{} PRM file dipole polarizability type index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), itype, nline, utils::join_words(words, " "));
 
-  polarity[itype] = utils::numeric(FLERR,words[2],true,lmp);
-  pdamp[itype] = pow(polarity[itype],1.0/6.0);
-  if (amoeba) thole[itype] = utils::numeric(FLERR,words[3],true,lmp);
+  polarity[itype] = utils::numeric(FLERR, words[2], false, lmp);
+  pdamp[itype] = pow(polarity[itype], 1.0 / 6.0);
+  if (amoeba) thole[itype] = utils::numeric(FLERR, words[3], false, lmp);
 
   // eventually AMOEBA+ files will set dirdamp
 
   dirdamp[itype] = 0.0;
 
-  int ngroup = nwords - nparams;
+  int ngroup = words.size() - ndipparams;
   if (ngroup > MAX_TYPE_PER_GROUP)
-    error->all(FLERR,"AMOEBA MAX_TYPE_PER_GROUP is too small");
+    error->all(FLERR, "{} MAX_TYPE_PER_GROUP is too small: {} vs {}", utils::uppercase(mystyle),
+               MAX_TYPE_PER_GROUP, ngroup);
 
   npolgroup[itype] = ngroup;
   for (int igroup = 0; igroup < ngroup; igroup++)
-    polgroup[itype][igroup] =
-      utils::inumeric(FLERR,words[nparams+igroup],true,lmp);
+    polgroup[itype][igroup] = utils::inumeric(FLERR, words[ndipparams + igroup], false, lmp);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_charge_transfer(int nwords, char **words)
+void PairAmoeba::file_charge_transfer(const std::vector<std::string> &words, int nline)
 {
-  if (nwords < 4)
-    error->all(FLERR,"AMOEBA charge transfer line is invalid");
-  if (strstr(words[0],"chgtrn") != words[0])
-    error->all(FLERR,"AMOEBA charge transfer line is invalid");
+  if (words[0] != "chgtrn")
+    error->all(FLERR, "{} PRM file charge transfer line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
 
-  int iclass = utils::inumeric(FLERR,words[1],true,lmp);
+  if (words.size() < 4)
+    error->all(FLERR, "{} PRM file charge transfer line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int iclass = utils::inumeric(FLERR, words[1], false, lmp);
   if (iclass < 1 || iclass > n_amclass)
-    error->all(FLERR,"AMOEBA charge transfer class index is invalid");
+    error->all(FLERR, "{} PRM file charge transfer class index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), iclass, nline, utils::join_words(words, " "));
 
-  chgct[iclass] = utils::numeric(FLERR,words[2],true,lmp);
-  dmpct[iclass] = utils::numeric(FLERR,words[3],true,lmp);
+  chgct[iclass] = utils::numeric(FLERR, words[2], false, lmp);
+  dmpct[iclass] = utils::numeric(FLERR, words[3], false, lmp);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 2fa211fbfc..7b0719bca0 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -448,32 +448,28 @@ class PairAmoeba : public Pair {
   void read_prmfile(char *);
   void read_keyfile(char *);
 
-  int read_section_line(FILE *fp, char *, int &, char *);
-  int tokenize(char *, char **&, char *&);
-  int count_words(const char *);
-
   void initialize_type_class();
   void allocate_type_class(int, int);
   void deallocate_type_class();
 
-  void file_ffield(int, char **);
-  void file_literature(int, char **);
-  void file_atomtype(int, char **);
-  void file_vdwl(int, char **);
-  void file_vdwl_pair(int, char **);
-  void file_bstretch(int, char **);
-  void file_sbend(int, char **);
-  void file_abend(int, char **);
-  void file_pauli(int, char **);
-  void file_dispersion(int, char **);
-  void file_ub(int, char **);
-  void file_outplane(int, char **);
-  void file_torsion(int, char **);
-  void file_pitorsion(int, char **);
-  void file_multipole(int, char **);
-  void file_charge_penetration(int, char **);
-  void file_dippolar(int, char **);
-  void file_charge_transfer(int, char **);
+  void file_ffield(const std::vector<std::string> &, int);
+  void file_literature(const std::vector<std::string> &, int);
+  void file_atomtype(const std::vector<std::string> &, int);
+  void file_vdwl(const std::vector<std::string> &, int);
+  void file_vdwl_pair(const std::vector<std::string> &, int);
+  void file_bstretch(const std::vector<std::string> &, int);
+  void file_sbend(const std::vector<std::string> &, int);
+  void file_abend(const std::vector<std::string> &, int);
+  void file_pauli(const std::vector<std::string> &, int);
+  void file_dispersion(const std::vector<std::string> &, int);
+  void file_ub(const std::vector<std::string> &, int);
+  void file_outplane(const std::vector<std::string> &, int);
+  void file_torsion(const std::vector<std::string> &, int);
+  void file_pitorsion(const std::vector<std::string> &, int);
+  void file_multipole(const std::vector<std::string> &, int);
+  void file_charge_penetration(const std::vector<std::string> &, int);
+  void file_dippolar(const std::vector<std::string> &, int);
+  void file_charge_transfer(const std::vector<std::string> &, int);
 
   // inline function for neighbor list unmasking
 

From f1b14fa4a28c5a00542030a14e68cd6929db3c68 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Jul 2022 00:16:31 -0400
Subject: [PATCH 528/585] improve formatting

---
 src/AMOEBA/pair_amoeba.cpp | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 08dbb4adc1..4dd8ba16be 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -517,19 +517,19 @@ void PairAmoeba::finish()
 
   if (comm->me == 0) {
     utils::logmesg(lmp,"\n{} timing breakdown:\n", utils::uppercase(mystyle));
-    utils::logmesg(lmp,"  Init    time: {:.6g} {:.3g}%\n", time_init, time_init/time_total);
+    utils::logmesg(lmp,"  Init    time: {:<12.6g} {:6.2f}%\n", time_init, time_init/time_total);
     if (amoeba) {
-      utils::logmesg(lmp,"  Hal     time: {:.6g} {:.3g}%\n", time_hal, time_hal/time_total);
+      utils::logmesg(lmp,"  Hal     time: {:<12.6g} {:6.2f}%\n", time_hal, time_hal/time_total);
     } else { // hippo
-      utils::logmesg(lmp,"  Repulse time: {:.6g} {:.3g}%\n", time_repulse, time_repulse/time_total);
-      utils::logmesg(lmp,"  Disp    time: {:.6g} {:.3g}%\n", time_disp, time_disp/time_total);
+      utils::logmesg(lmp,"  Repulse time: {:<12.6g} {:6.2f}%\n", time_repulse, time_repulse/time_total);
+      utils::logmesg(lmp,"  Disp    time: {:<12.6g} {:6.2f}%\n", time_disp, time_disp/time_total);
     }
-    utils::logmesg(lmp,"  Mpole   time: {:.6g} {:.3g}%\n", time_mpole, time_mpole/time_total);
-    utils::logmesg(lmp,"  Induce  time: {:.6g} {:.3g}%\n", time_induce, time_induce/time_total);
-    utils::logmesg(lmp,"  Polar   time: {:.6g} {:.3g}%\n", time_polar, time_polar/time_total);
+    utils::logmesg(lmp,"  Mpole   time: {:<12.6g} {:6.2f}%\n", time_mpole, time_mpole/time_total);
+    utils::logmesg(lmp,"  Induce  time: {:<12.6g} {:6.2f}%\n", time_induce, time_induce/time_total);
+    utils::logmesg(lmp,"  Polar   time: {:<12.6g} {:6.2f}%\n", time_polar, time_polar/time_total);
     if (!amoeba)
-      utils::logmesg(lmp,"  Qxfer   time: {:.6g} {:.6g}\n", time_qxfer, time_qxfer/time_total);
-    utils::logmesg(lmp,"  Total   time: {:.6g}\n",time_total * 100.0);
+      utils::logmesg(lmp,"  Qxfer   time: {:<12.6g} {:6.2f}%\n", time_qxfer, time_qxfer/time_total);
+    utils::logmesg(lmp,"  Total   time: {:<12.6g}\n",time_total * 100.0);
   }
 }
 

From 574818c3e9951d647b373d8572d3a80b53423023 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Jul 2022 00:27:28 -0400
Subject: [PATCH 529/585] add unit test for utils::join_words()

---
 unittest/utils/test_utils.cpp | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)

diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index fac9767f62..decd7d6379 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -139,6 +139,24 @@ TEST(Utils, count_words_with_extra_spaces)
     ASSERT_EQ(utils::count_words("   some text # comment   "), 4);
 }
 
+TEST(Utils, join_words)
+{
+    std::vector<std::string> words = {"one", "two", "three" };
+    auto combined = utils::join_words(words, " ");
+    ASSERT_THAT(combined, StrEq("one two three"));
+    combined = utils::join_words(words, "");
+    ASSERT_THAT(combined, StrEq("onetwothree"));
+    words[1] = "two ";
+    combined = utils::join_words(words, "__");
+    ASSERT_THAT(combined, StrEq("one__two __three"));
+    words.resize(1);
+    combined = utils::join_words(words, "/");
+    ASSERT_THAT(combined, StrEq("one"));
+    words.push_back("");
+    combined = utils::join_words(words, "1");
+    ASSERT_THAT(combined, StrEq("one1"));
+}
+
 TEST(Utils, split_words_simple)
 {
     auto list = utils::split_words("one two three");

From f58d413fbd0162c5d99e8f64f7dd2b86fd1713e2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Jul 2022 06:59:31 -0400
Subject: [PATCH 530/585] Update test examples and script to be more in line
 with other LAMMPS examples

---
 examples/amoeba/Compare.sh                    |   52 -
 examples/amoeba/Test.sh                       |   68 +-
 examples/amoeba/dump.water_box.amoeba.1       | 7227 -----------------
 examples/amoeba/dump.water_box.amoeba.32      | 7227 -----------------
 examples/amoeba/dump.water_box.hippo.1        | 7227 -----------------
 examples/amoeba/dump.water_box.hippo.32       | 7227 -----------------
 examples/amoeba/dump.water_dimer.amoeba.1     |  165 -
 examples/amoeba/dump.water_dimer.amoeba.4     |  165 -
 examples/amoeba/dump.water_dimer.hippo.1      |  165 -
 examples/amoeba/dump.water_dimer.hippo.4      |  165 -
 examples/amoeba/dump.water_hexamer.amoeba.1   |  297 -
 examples/amoeba/dump.water_hexamer.amoeba.4   |  297 -
 examples/amoeba/dump.water_hexamer.hippo.1    |  297 -
 examples/amoeba/dump.water_hexamer.hippo.4    |  297 -
 examples/amoeba/in.ubiquitin                  |    4 +-
 examples/amoeba/in.water_box.amoeba           |    4 +-
 examples/amoeba/in.water_box.hippo            |    4 +-
 examples/amoeba/in.water_dimer.amoeba         |    4 +-
 examples/amoeba/in.water_dimer.hippo          |    4 +-
 examples/amoeba/in.water_hexamer.amoeba       |    4 +-
 examples/amoeba/in.water_hexamer.hippo        |    4 +-
 examples/amoeba/log.5Jul22.ubiquitin.g++.1    |  162 +
 examples/amoeba/log.5Jul22.ubiquitin.g++.4    |  162 +
 .../amoeba/log.5Jul22.water_box.amoeba.g++.1  |  150 +
 .../amoeba/log.5Jul22.water_box.amoeba.g++.4  |  150 +
 .../amoeba/log.5Jul22.water_box.hippo.g++.1   |  149 +
 .../amoeba/log.5Jul22.water_box.hippo.g++.4   |  149 +
 ....1 => log.5Jul22.water_dimer.amoeba.g++.1} |   71 +-
 ....4 => log.5Jul22.water_dimer.amoeba.g++.4} |   71 +-
 ...o.1 => log.5Jul22.water_dimer.hippo.g++.1} |   75 +-
 ...o.4 => log.5Jul22.water_dimer.hippo.g++.4} |   77 +-
 ... => log.5Jul22.water_hexamer.amoeba.g++.1} |   69 +-
 ... => log.5Jul22.water_hexamer.amoeba.g++.4} |   71 +-
 ...1 => log.5Jul22.water_hexamer.hippo.g++.1} |   73 +-
 ...4 => log.5Jul22.water_hexamer.hippo.g++.4} |   75 +-
 35 files changed, 1233 insertions(+), 31175 deletions(-)
 delete mode 100644 examples/amoeba/Compare.sh
 mode change 100644 => 100755 examples/amoeba/Test.sh
 delete mode 100644 examples/amoeba/dump.water_box.amoeba.1
 delete mode 100644 examples/amoeba/dump.water_box.amoeba.32
 delete mode 100644 examples/amoeba/dump.water_box.hippo.1
 delete mode 100644 examples/amoeba/dump.water_box.hippo.32
 delete mode 100644 examples/amoeba/dump.water_dimer.amoeba.1
 delete mode 100644 examples/amoeba/dump.water_dimer.amoeba.4
 delete mode 100644 examples/amoeba/dump.water_dimer.hippo.1
 delete mode 100644 examples/amoeba/dump.water_dimer.hippo.4
 delete mode 100644 examples/amoeba/dump.water_hexamer.amoeba.1
 delete mode 100644 examples/amoeba/dump.water_hexamer.amoeba.4
 delete mode 100644 examples/amoeba/dump.water_hexamer.hippo.1
 delete mode 100644 examples/amoeba/dump.water_hexamer.hippo.4
 create mode 100644 examples/amoeba/log.5Jul22.ubiquitin.g++.1
 create mode 100644 examples/amoeba/log.5Jul22.ubiquitin.g++.4
 create mode 100644 examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
 create mode 100644 examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
 create mode 100644 examples/amoeba/log.5Jul22.water_box.hippo.g++.1
 create mode 100644 examples/amoeba/log.5Jul22.water_box.hippo.g++.4
 rename examples/amoeba/{log.water_dimer.amoeba.1 => log.5Jul22.water_dimer.amoeba.g++.1} (50%)
 rename examples/amoeba/{log.water_dimer.amoeba.4 => log.5Jul22.water_dimer.amoeba.g++.4} (50%)
 rename examples/amoeba/{log.water_dimer.hippo.1 => log.5Jul22.water_dimer.hippo.g++.1} (50%)
 rename examples/amoeba/{log.water_dimer.hippo.4 => log.5Jul22.water_dimer.hippo.g++.4} (51%)
 rename examples/amoeba/{log.water_hexamer.amoeba.1 => log.5Jul22.water_hexamer.amoeba.g++.1} (50%)
 rename examples/amoeba/{log.water_hexamer.amoeba.4 => log.5Jul22.water_hexamer.amoeba.g++.4} (50%)
 rename examples/amoeba/{log.water_hexamer.hippo.1 => log.5Jul22.water_hexamer.hippo.g++.1} (51%)
 rename examples/amoeba/{log.water_hexamer.hippo.4 => log.5Jul22.water_hexamer.hippo.g++.4} (50%)

diff --git a/examples/amoeba/Compare.sh b/examples/amoeba/Compare.sh
deleted file mode 100644
index fbe05275e0..0000000000
--- a/examples/amoeba/Compare.sh
+++ /dev/null
@@ -1,52 +0,0 @@
-# compare test runs to original runs
-
-# dimer
-
-kdiff.py log.water_dimer.amoeba.1 log.water_dimer.amoeba.1.test
-kdiff.py dump.water_dimer.amoeba.1 dump.water_dimer.amoeba.1.test
-
-kdiff.py log.water_dimer.amoeba.4 log.water_dimer.amoeba.4.test
-kdiff.py dump.water_dimer.amoeba.4 dump.water_dimer.amoeba.4.test
-
-kdiff.py log.water_dimer.hippo.1 log.water_dimer.hippo.1.test
-kdiff.py dump.water_dimer.hippo.1 dump.water_dimer.hippo.1.test
-
-kdiff.py log.water_dimer.hippo.4 log.water_dimer.hippo.4.test
-kdiff.py dump.water_dimer.hippo.4 dump.water_dimer.hippo.4.test
-
-# hexamer
-
-kdiff.py log.water_hexamer.amoeba.1 log.water_hexamer.amoeba.1.test
-kdiff.py dump.water_hexamer.amoeba.1 dump.water_hexamer.amoeba.1.test
-
-kdiff.py log.water_hexamer.amoeba.4 log.water_hexamer.amoeba.4.test
-kdiff.py dump.water_hexamer.amoeba.4 dump.water_hexamer.amoeba.4.test
-
-kdiff.py log.water_hexamer.hippo.1 log.water_hexamer.hippo.1.test
-kdiff.py dump.water_hexamer.hippo.1 dump.water_hexamer.hippo.1.test
-
-kdiff.py log.water_hexamer.hippo.4 log.water_hexamer.hippo.4.test
-kdiff.py dump.water_hexamer.hippo.4 dump.water_hexamer.hippo.4.test
-
-# water box
-
-kdiff.py log.water_box.amoeba.1 log.water_box.amoeba.1.test
-kdiff.py dump.water_box.amoeba.1 dump.water_box.amoeba.1.test
-
-kdiff.py log.water_box.amoeba.32 log.water_box.amoeba.32.test
-kdiff.py dump.water_box.amoeba.32 dump.water_box.amoeba.32.test
-
-kdiff.py log.water_box.hippo.1 log.water_box.hippo.1.test
-kdiff.py dump.water_box.hippo.1 dump.water_box.hippo.1.test
-
-kdiff.py log.water_box.hippo.32 log.water_box.hippo.32.test
-kdiff.py dump.water_box.hippo.32 dump.water_box.hippo.32.test
-
-# ubiquitin
-
-kdiff.py log.ubiquitin.1 log.ubiquitin.1.test
-kdiff.py dump.ubiquitin.1 dump.ubiquitin.1.test
-
-kdiff.py log.ubiquitin.32 log.ubiquitin.32.test
-kdiff.py dump.ubiquitin.32 dump.ubiquitin.32.test
-
diff --git a/examples/amoeba/Test.sh b/examples/amoeba/Test.sh
old mode 100644
new mode 100755
index a76e4edfc0..30912a54f5
--- a/examples/amoeba/Test.sh
+++ b/examples/amoeba/Test.sh
@@ -1,66 +1,34 @@
-# run test problems
+#!/bin/sh
+# run test problems.
+EXE=${1-../../src/lmp_mpi}
+DATE=$(date +%1d%b%y)
 
 # dimer
 
-../../src/lmp_mpi < in.water_dimer.amoeba.test
-mv log.lammps log.water_dimer.amoeba.1.test
-mv dump.water_dimer dump.water_dimer.amoeba.1.test
+${EXE} -in in.water_dimer.amoeba -log log.${DATE}.water_dimer.amoeba.g++.1
+mpirun -np 4 ${EXE} -in in.water_dimer.amoeba -log log.${DATE}.water_dimer.amoeba.g++.4
 
-mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.amoeba.test
-mv log.lammps log.water_dimer.amoeba.4.test
-mv dump.water_dimer dump.water_dimer.amoeba.4.test
-
-../../src/lmp_mpi < in.water_dimer.hippo.test
-mv log.lammps log.water_dimer.hippo.1.test
-mv dump.water_dimer dump.water_dimer.hippo.1.test
-
-mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.hippo.test
-mv log.lammps log.water_dimer.hippo.4.test
-mv dump.water_dimer dump.water_dimer.hippo.4.test
+${EXE} -in in.water_dimer.hippo -log log.${DATE}.water_dimer.hippo.g++.1
+mpirun -np 4 ${EXE} -in in.water_dimer.hippo -log log.${DATE}.water_dimer.hippo.g++.4
 
 # hexamer
 
-../../src/lmp_mpi < in.water_hexamer.amoeba.test
-mv log.lammps log.water_hexamer.amoeba.1.test
-mv dump.water_hexamer dump.water_hexamer.amoeba.1.test
+${EXE} -in in.water_hexamer.amoeba -log log.${DATE}.water_hexamer.amoeba.g++.1
+mpirun -np 4 ${EXE} -in in.water_hexamer.amoeba -log log.${DATE}.water_hexamer.amoeba.g++.4
 
-mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.amoeba.test
-mv log.lammps log.water_hexamer.amoeba.4.test
-mv dump.water_hexamer dump.water_hexamer.amoeba.4.test
-
-../../src/lmp_mpi < in.water_hexamer.hippo.test
-mv log.lammps log.water_hexamer.hippo.1.test
-mv dump.water_hexamer dump.water_hexamer.hippo.1.test
-
-mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.hippo.test
-mv log.lammps log.water_hexamer.hippo.4.test
-mv dump.water_hexamer dump.water_hexamer.hippo.4.test
+${EXE} -in in.water_hexamer.hippo -log log.${DATE}.water_hexamer.hippo.g++.1
+mpirun -np 4 ${EXE} -in in.water_hexamer.hippo -log log.${DATE}.water_hexamer.hippo.g++.4
 
 # water box
 
-../../src/lmp_mpi < in.water_box.amoeba.test
-mv log.lammps log.water_box.amoeba.1.test
-mv dump.water_box dump.water_box.amoeba.1.test
+${EXE} -in in.water_box.amoeba -log log.${DATE}.water_box.amoeba.g++.1
+mpirun -np 4 ${EXE} -in in.water_box.amoeba -log log.${DATE}.water_box.amoeba.g++.4
 
-mpirun -np 32 ../../src/lmp_mpi < in.water_box.amoeba.test
-mv log.lammps log.water_box.amoeba.32.test
-mv dump.water_box dump.water_box.amoeba.32.test
-
-../../src/lmp_mpi < in.water_box.hippo.test
-mv log.lammps log.water_box.hippo.1.test
-mv dump.water_box dump.water_box.hippo.1.test
-
-mpirun -np 32 ../../src/lmp_mpi < in.water_box.hippo.test
-mv log.lammps log.water_box.hippo.32.test
-mv dump.water_box dump.water_box.hippo.32.test
+${EXE} -in in.water_box.hippo -log log.${DATE}.water_box.hippo.g++.1
+mpirun -np 4 ${EXE} -in in.water_box.hippo -log log.${DATE}.water_box.hippo.g++.4
 
 # ubiquitin
 
-../../src/lmp_mpi < in.ubiquitin.test
-mv log.lammps log.ubiquitin.1.test
-mv dump.ubiquitin dump.ubiquitin.1.test
-
-mpirun -np 32 ../../src/lmp_mpi < in.ubiquitin.test
-mv log.lammps log.ubiquitin.32.test
-mv dump.ubiquitin dump.ubiquitin.32.test
+${EXE} -in in.ubiquitin -log log.${DATE}.ubiquitin.g++.1
+mpirun -np 4 ${EXE} -in in.ubiquitin -log log.${DATE}.ubiquitin.g++.4
 
diff --git a/examples/amoeba/dump.water_box.amoeba.1 b/examples/amoeba/dump.water_box.amoeba.1
deleted file mode 100644
index 9019401850..0000000000
--- a/examples/amoeba/dump.water_box.amoeba.1
+++ /dev/null
@@ -1,7227 +0,0 @@
-ITEM: TIMESTEP
-0
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.67966 7.08769 17.9461 -18.0057 -16.954 4.82612
-2 2 7.80945 6.75579 18.2607 19.8034 12.4721 -7.17463
-3 2 8.72223 6.81424 17.0254 7.13784 0.0282027 3.08606
-4 1 18.5257 8.24445 6.83762 8.52147 14.2257 60.5703
-5 2 0.216892 7.89544 6.05003 12.0964 -15.6711 -53.3384
-6 2 0.444268 7.82601 7.5302 -13.3675 6.47926 -9.3119
-7 1 8.37906 18.5504 6.81463 24.6094 6.61103 -1.11969
-8 2 9.34042 0.098069 6.73406 -18.7879 -2.64022 0.747908
-9 2 7.93962 0.573676 6.26984 -2.09268 1.16699 2.67386
-10 1 6.58995 1.84432 11.7198 46.7475 -13.739 -10.5489
-11 2 5.88543 2.40231 11.9251 -37.1346 27.545 16.57
-12 2 6.18153 1.06275 11.3693 -7.36455 -17.4045 -5.52161
-13 1 7.1466 5.75358 2.33152 -53.3657 41.599 -1.38826
-14 2 6.36812 6.12603 2.86268 38.0857 -22.9036 -2.95785
-15 2 7.02502 6.29465 1.5182 16.1101 -20.4591 11.2904
-16 1 16.2164 10.1388 16.1382 -32.9296 19.8915 17.3579
-17 2 16.9509 10.2747 15.5847 32.6569 -1.09677 -20.2087
-18 2 15.8498 11.0405 16.2399 2.59134 -12.8635 2.30838
-19 1 10.6046 15.0374 2.30369 -9.45108 -28.933 -9.95229
-20 2 10.5292 14.3949 3.01849 1.67759 -0.529274 5.48943
-21 2 11.0236 15.78 2.70962 13.2591 21.3673 6.11781
-22 1 17.1624 8.24409 10.3708 10.41 5.9387 11.3227
-23 2 16.5528 8.68798 10.966 -4.81374 9.55532 3.583
-24 2 17.9421 8.82333 10.3208 -3.63548 -8.99367 -3.64514
-25 1 14.901 15.8652 16.3167 21.2892 -10.1645 16.79
-26 2 14.0225 16.1982 16.2525 -30.7371 12.6366 -7.00126
-27 2 14.9141 15.482 17.2099 1.64171 -7.21798 -3.7798
-28 1 12.1752 13.3771 0.408263 -10.449 7.39269 11.8256
-29 2 12.0579 13.8465 18.23 5.34035 -4.48355 -17.1718
-30 2 11.6217 13.8904 1.00796 2.45905 -0.157672 9.39156
-31 1 9.27358 5.34243 4.05546 -29.354 32.8373 13.3322
-32 2 8.64594 5.4665 4.83764 23.9402 -17.6274 -26.2044
-33 2 8.74177 5.68615 3.30282 4.39732 -15.4932 8.77495
-34 1 1.83016 4.27673 11.6495 -22.4867 33.9085 -11.1027
-35 2 1.70328 5.22377 11.9391 5.26663 -24.2909 -6.35354
-36 2 2.40811 3.85345 12.2597 16.6835 -12.3735 20.3319
-37 1 1.96438 6.83299 8.3731 -11.8866 6.09586 -26.8326
-38 2 2.49614 7.21578 9.0563 11.4719 0.0715494 18.6532
-39 2 1.81128 5.90585 8.57354 7.57659 -6.58781 5.32172
-40 1 5.40557 4.38899 7.93274 -5.84675 9.40812 -2.24834
-41 2 5.53738 3.43895 7.78131 -7.95286 9.95376 -0.129754
-42 2 4.75516 4.73491 7.29062 11.2407 -18.5615 7.61563
-43 1 3.23 2.92842 17.5524 1.14755 15.2746 17.0601
-44 2 3.93109 3.19827 16.9402 0.871842 10.3641 0.782189
-45 2 3.00444 3.70897 18.1497 2.9668 -26.2705 -22.3315
-46 1 7.4624 5.26283 6.13117 4.99569 4.7543 -2.87263
-47 2 8.02565 5.58849 6.88177 -21.8117 -10.641 -11.2175
-48 2 6.93508 4.45577 6.3254 15.5754 16.5621 10.3274
-49 1 9.77896 7.02384 11.9834 11.1892 -4.91774 24.9965
-50 2 10.2721 6.37256 11.5011 12.944 -11.2243 -3.64487
-51 2 9.1532 7.31587 11.3499 -25.3515 14.1302 -21.9158
-52 1 14.1167 3.54999 8.03003 -26.7224 -2.96987 -36.9282
-53 2 13.4732 4.22413 7.73132 14.0058 -9.36539 3.16858
-54 2 14.3809 3.80189 8.88487 12.5079 17.7406 36.8421
-55 1 4.82329 17.2568 4.03846 -17.1239 31.8599 -29.451
-56 2 5.49315 17.973 4.01308 -7.2715 -20.7015 10.2799
-57 2 4.18746 17.5412 3.33843 11.1391 -13.8034 10.6312
-58 1 16.4918 16.6259 10.0493 30.7319 18.7558 -40.9431
-59 2 16.1673 16.3226 10.8594 -24.9276 -14.9205 38.9888
-60 2 15.9925 16.2084 9.33562 -5.59472 -4.21747 7.16045
-61 1 1.94489 4.93323 0.49791 29.2037 9.87254 4.22328
-62 2 2.55322 5.26335 1.2053 -16.134 -9.14189 -14.6469
-63 2 2.08253 5.591 18.4408 -15.0883 -1.49688 2.64821
-64 1 11.816 13.3571 16.2711 -9.40148 3.94995 7.41554
-65 2 11.2371 12.6203 16.5671 11.2868 -0.226619 -16.3723
-66 2 12.2446 13.1893 15.4079 -8.93504 -7.51369 10.5349
-67 1 10.105 11.0651 16.9545 19.171 -30.5561 3.11717
-68 2 10.5674 10.1947 17.1295 -13.2328 27.8223 -6.21699
-69 2 9.25349 10.8067 16.5912 -4.96621 2.04172 2.74708
-70 1 11.7264 17.5421 13.4742 -3.04385 -27.7441 -11.1528
-71 2 12.2771 16.9836 12.8968 -5.80236 0.92931 5.24929
-72 2 12.1041 18.3936 13.317 3.92972 25.4072 2.69815
-73 1 6.33029 9.31911 12.2264 14.5686 -26.7823 -24.0739
-74 2 7.02603 8.96242 11.6353 -16.9594 2.64581 0.0898615
-75 2 6.81249 9.95941 12.7172 6.645 23.591 18.9185
-76 1 16.2187 12.7249 2.70186 -8.60429 -40.8729 7.98732
-77 2 17.0292 13.1566 2.50302 21.6794 20.3416 -10.6726
-78 2 15.4982 13.3357 2.61812 -11.4268 23.7847 2.88762
-79 1 0.637202 12.5625 5.84914 -31.8402 8.87564 3.58131
-80 2 0.892312 12.5507 4.90771 -4.9886 -2.92912 11.9697
-81 2 18.3039 12.804 5.85329 37.806 -5.77498 -8.15105
-82 1 5.19922 16.3781 18.5047 -8.79571 2.1563 -13.4584
-83 2 5.80284 15.8543 17.9455 2.86332 8.92403 13.1762
-84 2 5.67034 16.9636 0.462296 7.01287 -6.10758 -1.1835
-85 1 0.510145 7.62945 4.0545 45.1401 15.6351 -20.049
-86 2 18.5719 8.14656 3.45296 8.17292 -14.6601 7.70417
-87 2 1.46496 7.74082 3.66917 -48.4928 -0.554047 23.6518
-88 1 3.14672 8.89584 6.52626 -55.2927 3.32392 -1.46176
-89 2 3.50609 8.59991 7.35294 11.5609 -2.03159 9.82262
-90 2 2.14573 8.92962 6.68203 43.6989 0.357582 -10.1043
-91 1 7.30854 10.3037 16.1717 1.78466 -0.469392 13.5048
-92 2 6.56213 10.4624 15.5802 -0.177974 -0.17468 9.69093
-93 2 6.99303 10.278 17.1118 -1.93161 2.46429 -18.5659
-94 1 11.1122 1.06968 4.98939 -2.5529 -18.3754 16.0671
-95 2 11.0776 1.97142 4.64864 2.28669 -2.46607 -13.2595
-96 2 10.7048 0.433547 4.37027 3.43033 14.549 -3.59534
-97 1 4.45204 2.70061 13.2052 -5.66348 -30.5004 33.0628
-98 2 4.60333 3.05865 14.0914 -1.92534 16.2672 -14.1546
-99 2 4.38645 1.737 13.4626 -0.349226 19.9023 -23.5316
-100 1 8.42792 10.0237 1.78469 -10.3917 -19.899 15.7952
-101 2 8.3405 10.6377 2.53622 4.61332 0.207175 -2.25283
-102 2 8.49672 9.11244 2.17467 4.01989 28.7847 -10.326
-103 1 10.5335 1.75383 15.546 -34.1458 -0.453574 1.15961
-104 2 11.3977 1.82718 15.9216 24.1476 -5.37633 -0.0681618
-105 2 10.5608 1.78317 14.5837 3.50677 3.31298 -0.339701
-106 1 2.77693 12.941 7.74821 -10.4378 -0.583625 -1.53852
-107 2 3.28797 13.5733 7.23382 6.48403 3.62296 3.43855
-108 2 1.98704 12.8256 7.20013 3.29426 -8.64685 -0.0486837
-109 1 3.63517 11.6895 5.33963 -11.8109 -10.1864 -4.68879
-110 2 3.35385 11.0502 6.03137 5.66752 13.6786 -16.6554
-111 2 2.8758 11.855 4.74058 12.1084 -4.04172 11.1294
-112 1 6.88803 14.474 16.8428 -11.4129 11.5698 10.6698
-113 2 7.55973 13.8293 16.6383 5.64016 -3.74285 -2.32739
-114 2 6.60381 14.8838 16.0165 -1.10143 -9.42407 -1.70294
-115 1 14.1722 14.5374 3.41536 22.8916 -3.95473 -24.8295
-116 2 13.6514 15.2845 3.14096 -10.2906 15.0357 0.984662
-117 2 13.8512 14.2508 4.25439 -13.7068 -8.63673 17.9444
-118 1 8.28226 18.1809 16.0824 -12.751 -14.2632 -6.38017
-119 2 8.77677 17.3494 16.3071 3.86396 27.0257 -3.69586
-120 2 8.7603 0.384816 15.9919 13.8336 -15.3184 3.9152
-121 1 4.73724 1.61643 4.90111 4.42093 34.2728 -25.3552
-122 2 3.96969 2.16837 5.15263 7.5353 -10.5013 -8.47368
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-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
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-533 2 9.77369 2.19316 12.1903 7.43131 1.21406 6.14773
-534 2 9.20096 3.38667 12.9408 -6.30409 9.38042 4.37845
-535 1 2.80852 8.91644 13.0153 -16.8956 -9.28674 -0.0207487
-536 2 3.13809 9.78934 12.8448 9.36486 20.7895 -4.33486
-537 2 3.52774 8.43066 13.407 13.2058 -10.3846 6.75792
-538 1 3.23128 8.35577 3.63883 6.10249 8.71431 60.2633
-539 2 3.54401 9.08838 3.13137 7.96401 15.5303 -21.3649
-540 2 3.46232 8.64756 4.58519 -13.4978 -19.9669 -35.5279
-541 1 5.63324 7.19832 8.5125 -13.133 -10.0414 6.96154
-542 2 5.51092 6.25688 8.34615 12.8941 -5.44374 -4.51219
-543 2 4.92213 7.36133 9.14092 2.83191 13.4678 4.26874
-544 1 14.878 1.27944 2.0109 -7.35803 -30.2596 -13.1701
-545 2 14.8616 1.98275 2.64555 4.54601 24.3613 2.83628
-546 2 15.264 1.50064 1.14913 0.22226 12.7122 6.62367
-547 1 8.2353 15.1956 0.84899 9.2054 13.6294 -15.3468
-548 2 9.04355 15.0937 1.38227 -7.5254 -5.87742 4.76726
-549 2 7.50355 14.6763 1.20804 4.58246 -4.32042 7.88142
-550 1 15.6328 1.34461 7.23795 -19.9173 -11.1245 -9.46976
-551 2 14.9591 0.718796 6.85982 16.5955 19.1651 8.9454
-552 2 15.1508 2.16575 7.45752 1.02199 -7.71962 -3.30529
-553 1 4.91374 13.0908 18.526 15.2565 -4.60213 14.3208
-554 2 5.33439 13.1154 0.77269 -6.07604 1.59812 -16.6926
-555 2 5.51105 13.5936 17.9543 2.83588 -2.74206 0.160853
-556 1 15.3493 8.4742 18.1502 12.1518 9.73195 -18.1744
-557 2 15.7592 9.1135 17.5088 -10.0207 -13.011 16.7995
-558 2 15.2243 8.95162 0.336167 -0.033387 6.18709 -0.40176
-559 1 12.0721 3.03363 18.372 7.89134 -10.3745 2.1206
-560 2 12.0185 2.56449 0.551271 -8.88822 8.03447 17.3967
-561 2 12.5632 2.36483 17.898 4.02516 4.57474 -24.0136
-562 1 13.2076 12.6757 5.17908 4.47921 -5.37266 1.03993
-563 2 13.7293 11.9632 4.79272 -2.12471 -1.88137 -7.76598
-564 2 13.3867 12.5644 6.11349 -3.52883 8.17381 9.78336
-565 1 6.04737 7.04753 0.0353989 10.049 -23.447 -5.31085
-566 2 6.01346 7.99319 18.6275 -7.37118 27.2698 7.20756
-567 2 5.32085 6.74358 0.593628 -6.10646 3.40609 1.47388
-568 1 17.7373 16.0235 15.0083 12.9173 -11.5355 46.7271
-569 2 16.9426 16.5159 15.2406 -3.68569 -0.0523083 -17.9381
-570 2 17.9142 15.8937 14.0864 -12.7219 4.58342 -31.2732
-571 1 13.1912 1.0014 16.5506 10.6966 -14.1722 10.2872
-572 2 14.1553 0.911674 16.6931 -11.9901 3.10273 -3.01829
-573 2 12.8874 0.074803 16.5753 -2.30324 8.04411 -4.14072
-574 1 11.1133 14.5665 7.20897 13.0955 23.3619 -16.6223
-575 2 10.3963 14.2935 7.74934 -21.4591 -15.3449 18.7975
-576 2 11.8402 13.9563 7.34501 4.8973 -5.05394 6.63835
-577 1 17.5096 8.63113 2.08657 0.966478 12.3426 12.6691
-578 2 16.6632 8.50317 2.50987 -10.5053 2.55961 10.3047
-579 2 17.5113 7.91267 1.47949 7.23292 -21.4893 -25.4513
-580 1 12.353 7.99884 2.01581 -2.70101 10.6364 -12.6504
-581 2 12.1945 8.88312 1.63494 1.68617 -6.44935 12.5501
-582 2 11.9639 7.41552 1.35659 -1.58766 -9.18843 -2.08326
-583 1 11.8879 14.6194 10.3406 -20.0746 -33.6598 -22.8547
-584 2 12.0361 13.784 9.8263 4.17148 28.2224 18.5196
-585 2 10.9018 14.6878 10.3309 21.6541 8.7111 3.83339
-586 1 6.88836 7.04362 15.6058 16.1194 20.5136 16.4981
-587 2 7.8035 7.27617 15.3369 -14.4637 -10.2261 -3.41305
-588 2 6.75267 7.59066 16.4113 -4.12685 -13.7627 -18.0291
-589 1 8.00073 4.72844 13.473 32.6072 13.4681 12.0072
-590 2 7.24466 4.78195 12.9199 -26.1194 -0.34176 -19.7698
-591 2 8.43099 5.60279 13.3668 -6.56701 -17.694 4.3215
-592 1 13.409 12.181 14.2619 -2.29334 -12.519 -3.59046
-593 2 13.0674 11.2691 14.1939 2.47622 3.528 5.79283
-594 2 13.8091 12.3245 13.3914 2.14013 7.29019 1.49174
-595 1 14.8335 9.42126 7.30208 -1.23415 -9.7028 -7.755
-596 2 15.6553 9.87909 7.43544 15.0677 5.06613 0.278043
-597 2 14.1895 10.0298 7.62302 -19.0881 6.3544 7.09879
-598 1 12.6523 17.0615 3.07749 -9.63712 20.8437 4.73829
-599 2 12.9489 17.4748 3.92954 -9.59054 -7.90452 -22.4084
-600 2 12.0211 17.6908 2.6147 24.5964 -20.1603 22.3384
-601 1 1.16316 7.14216 17.4575 -7.53687 9.98877 -12.7143
-602 2 0.304551 7.18474 17.9202 3.89796 -5.88799 -6.19513
-603 2 1.03245 7.53978 16.5617 1.30151 -5.77621 16.2427
-604 1 12.7701 5.15004 15.6505 19.6392 -10.8067 9.95473
-605 2 13.4563 4.50157 15.9538 -13.2351 19.2956 -11.0391
-606 2 13.2014 6.03319 15.6187 -0.0564141 -13.897 1.41482
-607 1 2.5292 3.39223 4.98971 -11.294 24.8894 43.5462
-608 2 1.79321 3.13497 5.63732 25.431 9.26734 -19.6171
-609 2 2.95221 4.24201 5.36402 -18.0427 -37.3772 -14.0443
-610 1 8.3195 11.2975 13.4498 34.4282 -42.0873 60.0692
-611 2 8.53145 10.9623 14.3727 -32.5783 27.093 -24.5589
-612 2 9.06913 10.8398 13.0623 -1.46455 6.72769 -32.5395
-613 1 12.8789 1.33599 13.3369 -0.326833 21.0111 -2.4484
-614 2 13.4114 1.42549 12.5087 -12.3149 4.19021 14.3531
-615 2 12.3728 2.16885 13.5095 17.1543 -18.8215 -15.124
-616 1 6.3438 13.6989 2.14861 -9.76603 2.4566 0.239062
-617 2 5.66699 13.9965 2.80165 17.5467 -9.19207 -8.6938
-618 2 6.94024 13.0708 2.57673 -0.273551 -0.649347 7.27334
-619 1 15.9211 6.60722 12.7931 -16.6599 -18.553 -4.38331
-620 2 16.3967 7.19214 12.2261 12.0088 12.5524 -15.4249
-621 2 16.3823 6.6241 13.6257 5.92705 1.19016 14.7721
-622 1 16.8355 0.712467 9.59592 -3.36362 -23.3789 -3.56206
-623 2 16.7779 18.376 9.75078 1.74957 20.9638 -0.413143
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-626 2 5.27459 11.5011 8.78729 18.3987 2.85732 -10.3128
-627 2 6.60987 10.8879 8.11154 -22.1828 30.5528 10.1053
-628 1 2.89693 8.62105 0.44295 -56.4203 1.00956 -31.5069
-629 2 2.27197 8.22062 18.4324 34.822 -7.67477 5.45833
-630 2 2.23776 9.23156 0.789096 17.398 15.3469 20.296
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-633 2 10.4974 10.4621 5.5852 -1.057 -0.999308 12.8758
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-636 2 7.01002 16.1566 5.74315 2.18916 7.51026 7.17736
-637 1 6.44608 13.1679 5.58195 -4.20705 -14.9444 9.79279
-638 2 6.65412 13.9682 6.06813 3.08652 7.67851 0.170606
-639 2 6.07667 12.5708 6.24938 0.761343 1.39557 -4.00611
-640 1 16.8208 12.5604 9.84104 -2.42329 -13.6856 -22.0974
-641 2 16.9708 11.9197 9.11347 0.32984 0.887075 14.5477
-642 2 16.637 13.3652 9.35916 0.987515 11.3295 4.43609
-643 1 6.04174 2.95051 2.84722 -0.719082 -29.0389 17.5165
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-645 2 5.5959 2.56013 2.08759 -0.264068 2.45464 -11.4985
-646 1 10.912 3.32579 3.30021 -11.54 -3.72468 -0.286686
-647 2 10.265 3.99241 3.57025 6.99069 0.708994 3.18227
-648 2 10.4899 2.90229 2.54711 3.22659 -3.75767 -5.68185
-ITEM: TIMESTEP
-20
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.70913 7.06604 17.9499 1.08039 -7.3052 -10.6944
-2 2 7.76309 6.93671 18.0927 2.86377 -0.0634365 6.14939
-3 2 8.89082 6.62218 17.113 -0.435012 1.17195 3.96762
-4 1 18.5701 8.27154 6.84569 7.63886 -4.25596 16.0618
-5 2 0.0770478 8.01704 5.94511 2.80666 -2.10014 -27.175
-6 2 0.448594 7.6266 7.34851 -2.05713 5.96795 6.45131
-7 1 8.39922 18.5714 6.82203 6.72948 10.2859 -1.45868
-8 2 9.32775 0.155905 6.65662 -6.00666 -1.87083 0.283604
-9 2 7.88802 0.6421 6.41318 2.19693 -3.22314 0.641978
-10 1 6.59462 1.83749 11.6886 4.57701 1.91935 4.50468
-11 2 5.92153 2.26167 12.2253 -5.29818 6.79114 -2.36061
-12 2 6.2022 0.990271 11.4833 -4.39091 -13.1588 -5.35683
-13 1 7.12455 5.7334 2.35273 -30.6289 32.8622 11.4294
-14 2 6.61502 6.28908 3.00258 14.1285 -25.9969 -7.59408
-15 2 6.93422 6.24286 1.54682 10.1555 -14.3812 -3.81516
-16 1 16.2065 10.1646 16.1262 8.40668 11.1152 -6.07805
-17 2 17.0895 10.2474 15.7446 -2.7739 -5.15617 3.84543
-18 2 15.9438 11.0841 16.2665 -7.12418 -3.1551 3.11568
-19 1 10.6155 14.9936 2.32061 -1.92123 -0.42827 -4.10202
-20 2 10.587 14.5409 3.17342 -1.90113 -4.17135 2.45193
-21 2 11.1106 15.7965 2.49753 3.42935 4.58062 3.08668
-22 1 17.1538 8.25609 10.4362 5.05968 0.945942 4.2849
-23 2 16.7065 8.97876 10.9029 -1.41924 -5.56537 3.25582
-24 2 18.0123 8.61559 10.168 -2.45464 0.72557 0.389593
-25 1 14.8661 15.8683 16.3562 3.75833 -10.1031 -0.407994
-26 2 13.9609 16.1531 16.2809 -17.2441 8.84265 -1.93831
-27 2 14.8525 15.2671 17.1114 5.79928 3.60638 8.20478
-28 1 12.159 13.3907 0.439783 -6.21112 9.36015 -5.49833
-29 2 12.0312 13.5738 18.1447 5.07318 -6.56614 -2.93527
-30 2 11.6434 14.08 0.875998 -3.18612 -5.19303 11.2101
-31 1 9.2695 5.40921 4.0396 -15.9764 -20.2303 6.13461
-32 2 8.8083 5.02157 4.82949 8.30048 18.0685 -17.5094
-33 2 8.61456 5.30675 3.30783 11.5288 9.4755 11.0493
-34 1 1.82939 4.25621 11.6493 -6.71206 2.38393 -0.709376
-35 2 1.74358 5.20905 11.8686 0.595776 -11.527 -1.23597
-36 2 2.30823 3.82152 12.3665 0.967745 0.8605 0.134832
-37 1 1.98223 6.83069 8.36497 -5.35455 0.0641687 -19.1444
-38 2 2.41924 7.2303 9.11786 5.68758 -2.51321 7.89524
-39 2 2.03012 5.87061 8.47368 0.241822 -0.370612 9.81388
-40 1 5.39801 4.40718 7.93771 10.9733 2.82986 12.12
-41 2 5.47637 3.44759 8.05616 -6.09239 2.90192 -10.948
-42 2 4.7514 4.61131 7.25273 -1.49389 -3.85519 0.176314
-43 1 3.26825 2.92232 17.539 -14.9988 14.8633 6.4114
-44 2 3.91862 3.43305 17.0175 -2.74895 -4.28964 2.11315
-45 2 2.69145 3.57031 18.023 20.6758 -7.505 -11.8237
-46 1 7.47034 5.2735 6.10589 -2.49502 5.37071 -3.04547
-47 2 7.84271 5.98269 6.68437 -5.78386 -20.7203 -0.884416
-48 2 6.94663 4.6123 6.60405 7.6241 17.9385 5.03136
-49 1 9.77266 7.01281 11.9821 10.4665 -1.38292 10.7277
-50 2 10.3585 6.42202 11.517 6.59042 -6.6592 -2.49871
-51 2 9.12807 7.25863 11.3259 -16.7919 6.8996 -8.63143
-52 1 14.096 3.56038 8.06303 -5.03459 -1.11151 -11.1946
-53 2 13.7156 4.24767 7.5046 0.899669 0.845681 1.92473
-54 2 14.4812 4.01512 8.80943 2.7486 3.89851 9.64387
-55 1 4.73966 17.2567 4.00996 -0.195125 14.326 -18.5317
-56 2 5.55163 17.7707 4.1353 -4.1295 -8.09403 5.71009
-57 2 4.38972 17.5915 3.15482 -7.00181 -7.87351 15.3992
-58 1 16.5025 16.6092 10.0733 13.1432 9.20378 8.07617
-59 2 15.9712 16.6856 10.8668 -9.96451 -5.5735 1.54085
-60 2 15.9848 16.1464 9.41138 -7.70063 -5.20479 -0.44901
-61 1 1.97052 4.91045 0.450899 1.06366 9.69844 4.9192
-62 2 2.61093 5.33981 1.06219 -5.49885 -10.5105 -8.09306
-63 2 1.57388 5.6737 18.6422 7.70456 -7.85061 -0.972244
-64 1 11.7662 13.3441 16.2815 -7.88535 5.38496 10.7421
-65 2 11.2704 12.5109 16.442 6.50023 4.10664 -10.6094
-66 2 12.3479 13.2575 15.5066 -9.92493 -12.14 1.82083
-67 1 10.1201 11.0576 16.9389 3.39974 -19.6625 0.923124
-68 2 10.5319 10.1651 17.0061 -5.17122 15.3709 -2.15755
-69 2 9.17725 10.8754 16.8052 5.13113 2.71984 -2.06215
-70 1 11.7111 17.5152 13.4588 11.325 -2.75861 -1.19784
-71 2 12.3718 17.1152 12.8813 -0.632983 -4.36671 1.26506
-72 2 11.9961 18.4406 13.4806 -4.40298 2.90056 2.38202
-73 1 6.35795 9.30394 12.2283 8.95317 6.42027 -9.35456
-74 2 6.91663 9.09838 11.465 -5.59359 -11.5346 -0.139091
-75 2 6.8458 10.0391 12.6013 -0.320164 5.49925 11.3434
-76 1 16.2195 12.7457 2.69542 0.295574 -29.3957 1.13627
-77 2 17.0216 13.1501 2.38091 9.97003 13.3951 -1.47132
-78 2 15.5842 13.4209 2.91145 -9.8096 20.1499 -2.69183
-79 1 0.634077 12.5728 5.88372 -7.9484 2.86768 -4.89493
-80 2 0.988616 12.3569 5.00851 -6.1101 5.76055 1.83916
-81 2 18.334 12.7959 5.71409 15.811 -6.64636 4.43625
-82 1 5.2077 16.407 18.4749 -9.68849 -0.552221 -6.28119
-83 2 5.84718 15.7794 18.0984 2.41425 5.32286 5.94338
-84 2 5.56586 16.8292 0.618687 8.26881 -4.78153 -1.34873
-85 1 0.531249 7.63213 4.08542 33.6963 23.9515 -16.2824
-86 2 18.6021 7.94352 3.35108 5.75308 0.311196 11.7347
-87 2 1.44781 8.03396 3.8909 -38.1012 -20.2476 4.98268
-88 1 3.13519 8.90219 6.5128 -18.1806 -1.10975 19.7922
-89 2 3.61721 8.66647 7.3217 -0.167991 0.711605 -10.7948
-90 2 2.18954 8.88363 6.78472 17.5501 0.713198 -9.35234
-91 1 7.30642 10.3086 16.1993 0.33826 1.86993 11.5423
-92 2 6.5825 10.5097 15.5962 -1.40069 -1.74837 7.12047
-93 2 6.94436 10.2588 17.1142 -3.68695 0.804433 -15.344
-94 1 11.1033 1.05136 4.99998 6.51415 -6.68887 15.4104
-95 2 11.3804 1.86173 4.55399 -8.93638 -1.72916 -9.27788
-96 2 10.7652 0.40817 4.35737 0.804793 8.53975 -5.36269
-97 1 4.41906 2.71829 13.1993 1.75265 -17.8891 31.6776
-98 2 4.61925 3.15892 14.0364 2.0928 12.2335 -7.50334
-99 2 4.34595 1.79439 13.5397 -3.31279 7.49147 -22.0731
-100 1 8.39429 10.0534 1.8011 7.989 6.96853 5.58503
-101 2 8.43083 10.7556 2.48299 -4.47719 -6.35615 -3.34103
-102 2 8.76263 9.25633 2.22388 -6.49712 6.95404 -2.63041
-103 1 10.5097 1.74962 15.5619 -18.3761 -0.922722 7.55335
-104 2 11.4225 1.47346 15.6803 4.80494 4.8298 -6.32182
-105 2 10.3374 2.00269 14.6445 6.81104 -1.01801 -3.49857
-106 1 2.7507 12.9226 7.76103 -0.99391 -3.54814 -5.35437
-107 2 3.2837 13.6196 7.35675 1.026 0.47841 4.16479
-108 2 2.1823 12.6261 7.03948 -5.64928 1.37633 4.69044
-109 1 3.65655 11.6901 5.29539 -1.74666 1.04695 -5.47464
-110 2 3.42979 10.9863 5.91968 -0.390133 2.11749 -7.53732
-111 2 2.90341 11.8434 4.69867 6.59799 -3.91283 3.78854
-112 1 6.86195 14.4839 16.8677 -6.59977 -5.37582 9.26387
-113 2 7.63594 13.9204 16.7929 -0.0312736 1.63672 -3.94334
-114 2 6.43125 14.5303 16.0039 6.73415 3.59122 -3.18668
-115 1 14.1795 14.5536 3.39757 15.4782 -5.44823 -10.5
-116 2 13.7027 15.3725 3.25557 -8.02005 3.41109 -0.200737
-117 2 13.6761 13.9828 3.97966 -5.46722 0.130817 9.75683
-118 1 8.30625 18.1704 16.0558 -18.3501 -5.93921 0.16691
-119 2 8.73243 17.3486 16.3757 13.662 16.7968 -4.53324
-120 2 8.86048 0.311637 15.8745 11.2379 -14.2941 4.19403
-121 1 4.7262 1.6175 4.92485 1.6266 19.4211 -17.3379
-122 2 3.85517 2.05812 4.84475 13.0303 -7.24689 7.72044
-123 2 5.31448 2.15314 4.34837 -14.7695 -11.1634 6.67198
-124 1 15.0789 12.7964 16.4332 -6.30353 8.33681 17.3183
-125 2 14.5699 13.1854 17.1557 10.6035 -4.81202 8.18161
-126 2 14.431 12.7912 15.7403 -5.45963 -10.7064 -24.7799
-127 1 15.7876 18.4014 16.8102 7.97993 -1.6905 34.0366
-128 2 16.3475 18.509 17.631 -13.1355 2.97046 -27.3317
-129 2 15.4303 17.5059 16.9211 5.07282 4.66478 -9.26997
-130 1 1.15379 1.15776 16.5585 8.66192 -1.89028 -5.04545
-131 2 1.90132 1.75074 16.7615 -7.4852 -3.92147 5.78546
-132 2 0.484053 1.2881 17.242 6.61018 5.41271 -0.381602
-133 1 18.0958 4.56873 15.8951 8.25715 -8.22974 -2.59939
-134 2 18.5403 4.03662 15.2192 -4.31028 2.25805 3.56674
-135 2 18.6753 4.5681 16.6654 -3.11748 0.528024 -3.18079
-136 1 12.2229 16.9717 16.1366 4.99185 -14.9968 15.1993
-137 2 11.5697 16.3784 16.5746 6.13992 18.0067 -10.7689
-138 2 12.0903 16.9196 15.1862 -11.661 1.79059 -6.40221
-139 1 15.9175 2.52925 17.9868 -5.04918 24.4496 -1.91719
-140 2 15.7053 3.35036 18.4645 1.43445 -9.55155 0.206063
-141 2 15.6037 2.74854 17.0829 8.19816 -13.208 8.21894
-142 1 6.7035 13.812 10.2396 3.19471 14.7437 0.534165
-143 2 6.61208 13.6203 11.1841 -1.85117 -10.3739 -2.65392
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-ITEM: TIMESTEP
-30
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.74009 7.04233 17.938 19.1777 -3.19214 -7.49225
-2 2 7.80649 7.00854 18.1244 -14.093 -2.50808 3.42214
-3 2 8.91581 6.41795 17.2214 -5.10918 0.448792 4.2696
-4 1 18.6171 8.27942 6.83462 -12.32 14.9255 -3.46236
-5 2 0.0642234 8.14825 5.88022 8.8384 -8.96826 -1.74433
-6 2 0.471057 7.61284 7.31078 8.78566 -8.6497 2.36561
-7 1 8.41948 18.604 6.83196 -7.31709 9.89495 0.0475112
-8 2 9.31705 0.18142 6.57583 5.64527 1.22556 -0.782264
-9 2 7.87491 0.677395 6.4693 3.49499 -4.79599 0.294282
-10 1 6.58709 1.81441 11.6738 -9.76955 10.2882 13.9968
-11 2 5.91112 2.25954 12.2323 7.89399 -9.20897 -13.0604
-12 2 6.23103 0.933026 11.5157 -4.21921 -5.78552 -0.720022
-13 1 7.09426 5.71845 2.37594 5.34919 -15.1759 8.94595
-14 2 6.67772 6.26147 3.06365 -7.93287 1.62685 -13.8275
-15 2 6.91151 6.0744 1.49958 -5.30903 10.9181 0.766926
-16 1 16.2033 10.1932 16.1102 25.1038 -14.8345 -4.68499
-17 2 17.1811 10.2276 15.9712 -26.7737 6.31541 3.48142
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-547 1 8.29964 15.2018 0.824762 -0.280237 2.12341 -18.5848
-548 2 9.0741 15.0554 1.38374 0.657448 -4.01578 8.69554
-549 2 7.56069 14.656 1.13255 5.04945 -5.16558 7.75703
-550 1 15.6052 1.34643 7.22407 3.75056 4.73875 0.699016
-551 2 15.0587 0.773182 6.67423 -5.35564 1.12746 0.995868
-552 2 15.1053 2.16848 7.37587 -1.8024 -6.33902 1.47434
-553 1 4.99443 13.0609 18.5093 -5.69789 -0.343563 -13.2097
-554 2 5.39232 13.2306 0.720212 5.08054 -1.92613 6.3414
-555 2 5.7137 13.1567 17.8693 -5.50653 4.49423 4.11534
-556 1 15.3782 8.49607 18.1492 -5.08872 -0.806473 3.30258
-557 2 15.7135 9.0139 17.4023 0.0404722 4.09908 2.1153
-558 2 15.1698 9.14329 0.203973 4.81283 -1.94937 -4.21801
-559 1 12.0917 3.05456 18.3485 5.25344 -19.9367 5.19329
-560 2 12.3328 2.56101 0.492796 -7.10973 11.5886 11.7441
-561 2 12.4167 2.41374 17.7115 -1.86526 8.77132 -18.5664
-562 1 13.1991 12.6728 5.17615 -0.124316 -0.0560055 4.18836
-563 2 13.6438 11.8331 5.03438 2.42254 -3.05364 -13.3032
-564 2 13.4089 12.8359 6.10375 -5.84435 4.2533 1.84347
-565 1 6.03469 7.1207 0.0631469 12.4635 -7.18562 -1.52206
-566 2 5.88549 8.01359 19.0305 -4.09863 7.65543 -4.79966
-567 2 5.21365 6.64029 0.190066 -5.29753 1.61074 5.21091
-568 1 17.6997 15.9613 14.987 30.7149 -12.4194 32.4504
-569 2 16.8862 16.4214 15.1458 -18.1669 6.52853 -13.961
-570 2 17.8877 15.7083 14.0822 -14.2113 6.66636 -19.3843
-571 1 13.1806 0.977208 16.5993 3.21446 -7.78263 -3.05852
-572 2 14.1069 0.725878 16.7441 -1.84519 3.55213 2.46319
-573 2 12.7536 0.148831 16.339 0.610986 0.436683 6.04854
-574 1 11.0624 14.5912 7.28204 -11.2181 -3.76258 -2.73638
-575 2 10.3867 13.9846 7.62705 2.11873 3.9908 3.08505
-576 2 11.9143 14.2091 7.50586 0.261112 -7.43153 0.664812
-577 1 17.506 8.58052 2.09005 -0.444247 -11.7988 -12.468
-578 2 16.6642 8.31502 2.4773 -2.50704 5.84538 6.9832
-579 2 17.563 7.99026 1.31874 6.86903 3.37396 8.78538
-580 1 12.3502 7.95652 1.98027 -3.36099 -5.49894 -2.13311
-581 2 11.9195 8.80992 1.98547 0.506131 9.65618 1.3531
-582 2 11.9377 7.50693 1.23044 6.6222 -7.49408 4.60604
-583 1 11.9327 14.6311 10.3511 -13.8226 21.3891 7.58711
-584 2 12.0851 13.8189 9.91206 10.3006 -23.5502 -10.4516
-585 2 11.0014 14.8158 10.1424 3.95037 3.15478 8.54077
-586 1 6.86541 7.01247 15.582 10.3214 -0.24422 -5.9518
-587 2 7.78025 7.06796 15.2658 -3.95377 -6.01896 -2.62563
-588 2 6.83046 7.729 16.2102 -7.67029 5.21932 8.6005
-589 1 8.00165 4.68416 13.4443 -21.8863 -22.7248 -23.0503
-590 2 7.36443 4.84116 12.7101 7.64348 -4.39085 15.7408
-591 2 8.44337 5.50298 13.5544 13.6077 24.8283 3.95349
-592 1 13.4082 12.1692 14.291 7.74384 0.583631 -6.74495
-593 2 13.3391 11.2097 14.1788 -8.03609 -0.555633 4.00216
-594 2 13.8852 12.4587 13.496 -2.17037 2.06617 1.19415
-595 1 14.784 9.43826 7.28323 -11.1269 12.8929 16.9671
-596 2 15.4951 10.0466 7.55684 1.33033 -10.8665 -8.82607
-597 2 14.017 9.71262 7.81429 7.01149 -4.68319 -9.50468
-598 1 12.6837 17.0142 3.10751 10.9269 -13.9095 9.51878
-599 2 12.9708 17.2813 3.99359 -6.48615 4.53386 -3.20168
-600 2 12.1282 17.7068 2.75827 -7.19321 10.5694 -1.73823
-601 1 1.13983 7.14905 17.429 -19.8537 -0.642492 -7.24746
-602 2 0.229092 6.89189 17.6928 9.24629 12.0374 -0.554306
-603 2 1.04788 7.63326 16.5858 1.73105 -6.23108 5.83737
-604 1 12.8283 5.10796 15.6891 -3.1105 -1.51238 -5.72518
-605 2 13.5351 4.46064 15.5231 -0.330328 2.49365 6.49287
-606 2 13.2544 5.98171 15.6287 1.13166 -7.6156 1.26811
-607 1 2.48175 3.38612 5.07416 -11.4746 -6.3359 16.597
-608 2 1.87059 3.13723 5.824 15.2627 10.0051 -19.3068
-609 2 3.07561 4.08306 5.41325 -9.83136 -1.83582 -2.79497
-610 1 8.32062 11.2204 13.4908 14.3326 -12.3724 2.23055
-611 2 8.41586 10.9603 14.3918 -15.5351 3.38632 26.9235
-612 2 9.1195 10.7822 13.1796 -2.73354 4.12568 -26.6086
-613 1 12.9112 1.40899 13.3219 3.38587 -22.7152 11.6955
-614 2 13.5257 1.21801 12.5994 -2.66679 10.6744 -3.40434
-615 2 12.4724 2.23119 13.1327 -1.22779 13.5514 -6.35015
-616 1 6.39925 13.6301 2.14388 13.7527 -0.778699 -6.56015
-617 2 5.84347 14.0897 2.78318 -1.88549 -3.79567 9.96763
-618 2 7.03431 13.0755 2.63977 -7.58465 4.89894 -0.0461429
-619 1 15.9327 6.56061 12.7538 -0.9836 2.19135 -10.6596
-620 2 16.5146 6.98287 12.103 -5.34808 0.40017 1.48081
-621 2 16.2873 6.8165 13.6112 3.99792 -3.90075 7.11277
-622 1 16.8306 0.705066 9.59578 -7.6122 -1.79623 -7.44488
-623 2 16.785 18.3903 9.75048 3.18156 2.06447 -0.865929
-624 2 16.3719 0.843651 8.74144 5.4764 0.262409 5.10626
-625 1 6.12658 11.6826 8.3633 -3.5227 -13.2845 -7.84739
-626 2 5.19255 11.5559 8.64231 15.2704 -3.4985 -2.63712
-627 2 6.45331 10.8168 8.01189 -8.18375 16.1965 9.35276
-628 1 2.85137 8.68091 0.385463 -5.58051 9.89965 12.0536
-629 2 2.19225 8.31695 18.4611 -2.16592 -25.8024 -20.6889
-630 2 2.2971 9.35613 0.77772 10.4924 10.4953 14.3564
-631 1 10.1291 10.4583 6.52809 -2.44089 1.08082 5.72444
-632 2 10.551 9.78353 7.0828 -0.111445 0.581803 -4.14441
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-634 1 6.75412 15.726 6.57209 -8.13971 -2.30487 -2.02419
-635 2 7.24364 15.9641 7.36655 2.15693 7.18823 -0.87292
-636 2 6.8879 16.4298 5.90744 8.86888 -7.67267 7.00242
-637 1 6.43944 13.0908 5.62507 5.5957 4.80241 6.78236
-638 2 6.68766 13.9873 5.91055 -1.86537 -6.12454 -2.89892
-639 2 6.02344 12.6885 6.39583 0.545895 -2.8305 -0.33431
-640 1 16.7919 12.5477 9.81186 8.33998 7.78307 -15.4118
-641 2 16.959 11.947 9.07064 -2.3739 -7.40637 3.16023
-642 2 17.0566 13.4004 9.43565 -5.48117 -2.43007 10.0621
-643 1 6.08508 2.94496 2.79534 5.32525 -4.78467 20.7365
-644 2 6.22401 3.88181 2.60268 1.06349 -0.160394 -8.38338
-645 2 5.80007 2.47136 2.00522 -4.08992 3.93243 -8.80646
-646 1 10.8869 3.24711 3.28239 -4.40001 1.54122 -3.81905
-647 2 10.3919 4.04182 3.50512 -0.182415 -1.04618 4.274
-648 2 10.507 2.97693 2.43998 1.37333 -6.80979 -0.861155
-ITEM: TIMESTEP
-40
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.77679 7.00681 17.9176 19.5781 -11.4355 -6.13067
-2 2 7.88289 7.04978 18.2154 -24.3238 4.20085 7.9494
-3 2 8.82569 6.20257 17.3924 1.80136 1.41546 -3.93969
-4 1 18.6608 8.28849 6.81179 -5.26854 6.47195 -37.0065
-5 2 0.259818 8.10211 5.87223 -9.20216 6.37217 14.1473
-6 2 0.533966 7.65898 7.28863 11.4703 -14.4857 21.9358
-7 1 8.44459 18.6539 6.84319 -15.0888 3.44445 3.75329
-8 2 9.31627 0.207433 6.52222 15.1831 4.47029 -4.67038
-9 2 7.87035 0.688968 6.45696 3.7806 -3.44044 1.26969
-10 1 6.57294 1.78151 11.6706 -30.0599 9.45416 18.0529
-11 2 5.79693 2.24632 12.0928 24.7239 -13.8096 -10.3139
-12 2 6.23894 0.879353 11.5248 3.88204 4.12095 -2.29502
-13 1 7.0611 5.68864 2.39703 8.93877 -14.6422 -9.86735
-14 2 6.49127 6.20844 2.93802 -15.3109 10.2002 23.1803
-15 2 6.88849 6.05122 1.53455 1.63853 6.11013 -15.8751
-16 1 16.2018 10.2111 16.0976 42.0151 -2.30245 8.02011
-17 2 17.1767 10.3828 16.1846 -31.1897 -9.90141 -8.38467
-18 2 15.8087 11.0308 16.3852 -12.3763 9.98735 1.02793
-19 1 10.6387 14.9527 2.33657 9.03987 18.5511 -2.17595
-20 2 10.545 14.5243 3.1949 1.96881 -4.62445 -0.461144
-21 2 11.2262 15.72 2.53493 -10.4825 -13.512 -5.5858
-22 1 17.1607 8.25027 10.5569 -10.4361 3.90862 15.3578
-23 2 16.8456 8.92829 11.1924 -0.168965 -8.85021 -9.39988
-24 2 17.9277 8.63713 10.1294 7.74511 3.00226 -1.55375
-25 1 14.7566 15.8542 16.4215 -9.50848 16.8449 -9.38304
-26 2 13.8265 16.1715 16.4278 14.8795 -5.02546 -3.6071
-27 2 14.9162 15.569 17.3232 -2.48975 -11.4773 7.52297
-28 1 12.1331 13.4103 0.48985 -10.556 -4.43922 -13.5861
-29 2 11.9475 13.3795 18.1761 8.0664 -0.863413 7.07636
-30 2 11.3865 13.8946 0.862316 6.65844 3.98247 10.4433
-31 1 9.29843 5.44761 4.00486 3.37284 8.34248 -28.0116
-32 2 8.80378 5.24143 4.78809 -8.97197 -9.15203 12.3932
-33 2 8.61542 5.51114 3.30134 8.62356 -3.76178 8.99247
-34 1 1.79678 4.17189 11.6321 9.86643 -30.5991 16.8051
-35 2 1.62878 5.09135 11.8205 -3.04918 18.6361 6.49963
-36 2 2.25792 3.77365 12.4221 -11.5809 11.2089 -24.12
-37 1 2.02425 6.80455 8.32417 0.209126 8.78432 0.0974623
-38 2 2.41895 7.33028 9.04952 -2.4595 -11.9319 -6.9206
-39 2 1.91003 5.89259 8.64365 4.06316 7.1017 -1.03524
-40 1 5.41039 4.42866 7.97545 15.1976 -3.31539 14.1613
-41 2 5.46063 3.46886 7.81834 -3.32316 3.28084 -1.43066
-42 2 4.8072 4.83488 7.36206 -13.6118 -1.04066 -17.9483
-43 1 3.27942 2.94296 17.507 14.649 -12.38 -13.2068
-44 2 4.01307 3.22765 16.9192 -12.2988 4.29907 8.19647
-45 2 2.92414 3.72569 17.9407 -4.7152 6.06254 1.98711
-46 1 7.44402 5.32718 6.09908 -2.23439 -3.56175 -18.7368
-47 2 8.08992 5.98284 6.3762 -3.15187 6.11466 20.9447
-48 2 6.88688 5.06352 6.84221 3.51936 -1.39652 7.32666
-49 1 9.78623 6.99393 11.9838 -8.59529 -1.09594 -12.3674
-50 2 10.3445 6.45759 11.4052 1.55365 1.23763 7.43723
-51 2 9.00985 7.18223 11.4209 7.62587 2.79809 7.26056
-52 1 14.0725 3.61727 8.08367 12.8617 -8.18347 36.7285
-53 2 14.0228 4.31343 7.45005 -3.4794 19.1063 -13.5046
-54 2 14.4179 4.02628 8.91908 -9.29791 -10.4076 -21.8094
-55 1 4.59231 17.2384 3.97449 0.493238 3.33808 0.649061
-56 2 5.51414 17.4776 4.03994 12.0557 0.622386 5.90157
-57 2 4.23063 17.8039 3.28947 -7.41249 -4.06804 -9.31956
-58 1 16.4721 16.5989 10.1846 -15.657 14.3962 29.6607
-59 2 15.672 16.8273 10.736 23.5631 -12.0212 -18.4682
-60 2 16.1719 15.9965 9.50314 -9.75188 -3.46964 -7.56259
-61 1 1.98052 4.85246 0.373619 -1.44601 4.98585 -7.77412
-62 2 2.7262 5.17853 0.894803 -2.15831 4.7879 6.78517
-63 2 1.59165 5.65237 -0.0264377 4.8265 -6.05414 -1.09652
-64 1 11.6431 13.3034 16.3099 -7.83069 14.4437 11.7005
-65 2 11.0472 12.5464 16.386 4.77345 -10.1552 -4.34879
-66 2 12.2516 13.1635 15.5747 -3.53477 -7.02177 -5.05796
-67 1 10.1531 11.0326 16.9094 -23.9188 11.6521 -2.01913
-68 2 10.5087 10.1543 16.8125 9.70699 -14.9542 1.17008
-69 2 9.18648 10.9213 16.8155 11.1855 0.742098 0.22461
-70 1 11.7413 17.4552 13.4621 -1.23374 28.315 3.5075
-71 2 12.4767 17.2116 12.8888 0.8966 -9.51431 -5.30227
-72 2 11.7922 18.439 13.4864 2.17346 -17.034 -0.823798
-73 1 6.40572 9.32656 12.214 8.55802 19.8904 20.5686
-74 2 6.90308 8.91303 11.5283 8.82473 -10.1612 -21.9185
-75 2 7.05175 9.94906 12.6124 -18.2049 -7.77814 -0.199089
-76 1 16.2334 12.8098 2.68826 14.0272 -12.5996 -1.63763
-77 2 17.097 13.226 2.50419 -12.4159 2.28924 0.929092
-78 2 15.5495 13.4898 2.7216 0.770652 8.50493 2.13384
-79 1 0.665645 12.593 5.91595 32.2246 4.40393 3.59492
-80 2 0.90587 12.5095 4.99041 5.40697 -3.98614 -5.66175
-81 2 18.3758 12.6087 5.91046 -34.4951 5.63016 -3.48792
-82 1 5.23151 16.431 18.4431 -16.7943 8.81872 -4.95242
-83 2 5.79594 15.7593 18.0508 10.3373 -8.32481 3.89376
-84 2 5.47944 16.6222 0.707356 8.36178 -5.19521 1.40492
-85 1 0.571414 7.67431 4.12619 2.94709 1.59491 -2.60127
-86 2 18.6158 8.07004 3.46977 2.09916 -2.88444 -0.00351913
-87 2 1.46322 7.94524 3.84829 -2.55586 0.342718 0.201417
-88 1 3.11705 8.93424 6.4998 54.1901 -7.8337 2.25484
-89 2 3.7667 8.5317 7.12157 -13.167 10.549 -15.4875
-90 2 2.28764 8.76575 6.88741 -36.769 -1.96533 12.6863
-91 1 7.28047 10.3297 16.2671 12.2744 -1.5589 -10.8048
-92 2 6.65751 10.5384 15.5688 -5.93087 0.719661 3.96859
-93 2 6.78418 10.1979 17.0822 -4.65586 3.14184 2.44827
-94 1 11.1311 1.01006 5.00872 -4.59838 3.25637 13.1063
-95 2 11.104 1.87564 4.56859 3.00456 -5.57579 -4.19999
-96 2 10.7195 0.375584 4.41788 -1.87117 -0.379426 -13.1931
-97 1 4.37947 2.77237 13.219 1.2209 -0.528365 -1.66794
-98 2 4.72737 3.08878 14.0495 2.85744 14.0767 5.60955
-99 2 4.20383 1.85536 13.4394 -3.83295 -12.6961 -6.71285
-100 1 8.38383 10.1509 1.80871 -12.6182 20.2791 -9.41543
-101 2 8.178 10.838 2.47049 7.2019 -6.44506 -5.42193
-102 2 8.73482 9.42727 2.30684 9.9898 -17.6863 11.9989
-103 1 10.4319 1.72481 15.5562 12.4011 -4.85254 7.43664
-104 2 11.3895 1.56158 15.4091 -17.4954 3.73262 -0.131687
-105 2 10.062 2.13812 14.7716 6.37582 -0.463351 -11.2945
-106 1 2.70803 12.8564 7.7877 0.947466 12.6679 0.63847
-107 2 3.18684 13.6562 7.51328 0.350127 -6.04869 0.642024
-108 2 1.99719 12.778 7.13709 0.576803 -6.26493 0.417134
-109 1 3.70343 11.6943 5.19413 20.2082 20.004 0.0632986
-110 2 3.58824 10.8286 5.55511 -6.2763 -16.1433 9.0068
-111 2 3.08304 11.8089 4.48497 -14.3756 -1.22762 -7.56914
-112 1 6.79775 14.44 16.9261 12.4025 3.68508 -3.36544
-113 2 7.76361 14.3574 16.912 -9.58328 3.53086 0.838276
-114 2 6.54478 14.7426 16.0399 -3.94857 -4.38541 1.40645
-115 1 14.2011 14.5459 3.3522 -3.08566 -2.84615 -1.00806
-116 2 13.6596 15.3308 3.14384 3.83224 -9.07839 4.89455
-117 2 13.7292 13.9763 3.99269 1.14293 11.3016 -6.48612
-118 1 8.39096 18.1361 16.0337 -32.316 13.1552 1.22555
-119 2 8.83502 17.3455 16.3332 22.4875 -6.85104 -0.859562
-120 2 8.9267 0.219511 15.6905 18.196 -4.39201 7.01778
-121 1 4.72714 1.63535 4.92703 -26.6842 -20.3158 26.1173
-122 2 3.8064 1.92851 4.99525 4.72714 3.40068 -1.69015
-123 2 5.07003 2.08002 4.18139 17.9323 21.4409 -28.6349
-124 1 14.9964 12.7123 16.4352 -4.22015 -14.1687 -30.4934
-125 2 14.5029 13.21 17.0522 -6.30453 18.4993 32.9687
-126 2 14.3164 12.5754 15.7407 23.1427 -3.84454 1.0347
-127 1 15.7385 18.4508 16.8675 -13.9243 -22.2803 -23.7862
-128 2 16.4074 18.4637 17.529 20.9098 4.79862 21.1737
-129 2 15.5806 17.4953 16.7298 -7.09236 11.271 1.12369
-130 1 1.21817 1.19055 16.5653 11.7565 -7.97186 -17.2906
-131 2 1.96844 1.77109 16.7379 1.96571 4.11248 6.40071
-132 2 0.658106 1.26508 17.3256 -9.62795 7.29392 16.1709
-133 1 18.134 4.50826 15.9251 -3.15057 6.2034 16.9599
-134 2 18.3539 4.06683 15.1192 3.29697 -9.24478 -15.9855
-135 2 0.215105 4.3469 16.5346 0.451532 1.5183 -0.00159427
-136 1 12.2559 16.9635 16.13 9.81693 16.417 -30.969
-137 2 11.5335 16.7255 16.6761 -27.6315 -15.1383 17.2649
-138 2 11.8852 17.008 15.2138 11.4543 -2.176 15.2032
-139 1 16.0072 2.53826 18.0715 2.86853 -7.51147 -8.26075
-140 2 15.4847 3.23875 18.4474 -1.55266 16.6686 8.62869
-141 2 15.8031 2.59593 17.1292 0.710765 -2.58084 -2.04371
-142 1 6.70782 13.8427 10.2201 -0.679857 -3.70625 -19.7607
-143 2 6.50134 13.5235 11.1067 -0.321862 -5.5215 0.0793921
-144 2 6.59662 13.1168 9.5703 -2.40279 4.60459 14.5526
-145 1 10.136 18.3381 2.74267 -18.0567 -22.0341 20.6824
-146 2 10.1719 0.451126 2.17508 1.85432 15.9621 -15.8725
-147 2 9.21984 17.9907 2.65838 20.6262 7.0183 -5.07627
-148 1 3.02443 17.7208 6.1026 17.1013 10.0229 -4.66436
-149 2 2.15568 17.711 5.71196 -13.0363 -3.14036 -7.80794
-150 2 3.59824 17.9918 5.35649 -4.18715 -9.59785 14.6662
-151 1 12.576 16.8948 8.01086 19.6337 5.92584 -6.52436
-152 2 11.8143 16.3513 7.79321 -8.3204 -4.9503 8.18666
-153 2 12.4158 17.4227 8.81259 -8.93553 -1.00079 -7.85288
-154 1 14.8883 15.2954 8.22088 18.3997 -23.9506 8.44323
-155 2 14.185 15.9366 8.136 -10.7922 9.32905 -8.87486
-156 2 15.3949 15.2296 7.38647 -11.857 13.9652 6.76292
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-569 2 16.8502 16.3506 14.966 -20.4161 12.6054 20.7942
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-579 2 17.6343 7.8268 1.40004 -7.84255 17.4574 20.9547
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-587 2 7.75988 6.91015 15.2685 9.48733 7.04308 1.07731
-588 2 6.80041 7.76332 16.11 4.63477 18.9896 15.1539
-589 1 8.01222 4.65145 13.4113 -36.8067 -34.3033 -31.6859
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-591 2 8.38377 5.47541 13.6286 15.6027 34.5994 6.21753
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-597 2 13.9842 9.66778 7.87655 21.0159 1.38057 -11.435
-598 1 12.706 16.9897 3.14089 12.6698 -33.6085 3.29803
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-600 2 12.1668 17.6603 2.78193 -20.8699 29.0634 -19.4792
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-605 2 13.5471 4.4122 15.5538 8.1837 -6.12965 4.55719
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-613 1 12.9219 1.43726 13.3082 8.40674 -27.4269 12.3988
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-641 2 16.908 11.9251 9.05274 5.68732 0.178616 -8.50939
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-646 1 10.8697 3.19981 3.26527 3.50346 -2.80617 2.55973
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-648 2 10.4869 2.83625 2.45753 -2.48553 0.910808 2.03729
-ITEM: TIMESTEP
-50
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80494 6.94654 17.8995 24.4982 -1.06408 -3.00226
-2 2 7.9626 7.14317 18.2754 -25.5132 0.779993 7.28642
-3 2 8.754 6.09075 17.4755 -3.81212 -4.80634 -6.17786
-4 1 18.7076 8.28828 6.77862 -17.6183 19.7289 -45.7057
-5 2 0.378325 8.05756 5.8509 -9.14495 4.02657 32.4311
-6 2 0.533056 7.77742 7.41073 20.0311 -22.8668 16.2585
-7 1 8.47587 18.7144 6.8555 -15.9357 -0.720841 9.56566
-8 2 9.33674 0.260611 6.50709 17.8925 2.772 -5.71063
-9 2 7.894 0.699709 6.41588 1.40147 0.745568 -0.352682
-10 1 6.55032 1.74908 11.6806 -30.6389 -0.0206495 8.42613
-11 2 5.72229 2.20254 12.0188 30.9536 -14.8428 -8.23206
-12 2 6.26581 0.83583 11.4478 2.55871 18.5754 3.76962
-13 1 7.01034 5.66598 2.40366 42.8029 -38.9731 -13.6875
-14 2 6.35895 6.02285 2.96016 -30.9745 25.4116 27.1882
-15 2 6.9342 6.07183 1.55014 -9.7244 15.1829 -13.9093
-16 1 16.2046 10.2277 16.1038 24.2393 -12.7483 3.49627
-17 2 17.1446 10.5017 16.2161 -25.4373 -4.23616 -6.12234
-18 2 15.647 10.9645 16.3441 -0.0961828 13.5193 2.91036
-19 1 10.6483 14.9468 2.32679 16.6528 15.7411 4.7381
-20 2 10.6274 14.3584 3.09768 -0.623134 4.2367 -1.18236
-21 2 11.2712 15.6715 2.59359 -14.1521 -13.9994 -5.33424
-22 1 17.1661 8.23718 10.6306 -11.2967 1.73071 14.301
-23 2 16.7507 8.8212 11.3018 1.93853 -3.53361 -12.158
-24 2 17.9019 8.73965 10.2686 8.0864 2.26419 -0.719652
-25 1 14.7146 15.8737 16.457 -21.3602 13.4439 -13.9077
-26 2 13.7676 16.1527 16.3582 25.6738 -5.80999 2.03747
-27 2 14.7447 15.4629 17.3289 2.78446 -2.53877 0.107495
-28 1 12.1127 13.3961 0.516068 7.29043 -9.0569 -3.36162
-29 2 11.9491 13.4845 18.198 -4.88029 1.64951 11.237
-30 2 11.4672 13.8878 1.04861 1.29785 5.2885 -8.15688
-31 1 9.32313 5.46813 3.97213 7.80738 6.41636 -30.8752
-32 2 8.77956 5.22076 4.69796 -14.0602 -7.63701 27.6376
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-563 2 13.7696 11.9755 4.86963 -4.91093 -2.83846 -5.3825
-564 2 13.2489 12.6724 6.11347 -1.2685 5.53825 -1.32442
-565 1 6.04116 7.20215 0.12064 7.04453 6.18255 -12.3628
-566 2 5.83851 8.12748 -0.154348 1.72696 -16.7644 14.2262
-567 2 5.20617 6.73813 0.252386 -0.898724 4.83199 2.26117
-568 1 17.6547 15.8889 14.9543 35.0528 -4.14946 21.8068
-569 2 16.7907 16.2722 15.0644 -14.9966 1.76464 -15.1201
-570 2 17.9353 15.7106 14.0428 -17.4402 7.26196 -6.43436
-571 1 13.1733 0.917277 16.6395 -12.3557 8.76343 2.76166
-572 2 14.0527 0.785776 16.9891 12.1183 -2.33791 -0.0845054
-573 2 12.8033 0.0287439 16.599 0.155899 -2.85039 -4.8341
-574 1 10.9713 14.5555 7.36537 -14.2255 -14.9035 9.86762
-575 2 10.1709 14.1495 7.79489 23.622 7.7433 -12.5051
-576 2 11.716 13.9517 7.54396 -5.74804 5.50666 -0.0050929
-577 1 17.5337 8.50243 2.08938 -5.40396 -31.7286 -5.54565
-578 2 16.6651 8.377 2.51924 11.1588 5.07358 -2.60802
-579 2 17.6234 7.66639 1.54889 -0.0314299 30.6214 9.39113
-580 1 12.3599 7.90174 1.98937 3.23567 -16.3128 -6.49447
-581 2 11.7961 8.65526 1.85661 -2.62113 17.411 2.96359
-582 2 12.056 7.28247 1.30894 3.22552 -0.339632 3.88847
-583 1 11.9987 14.6627 10.3756 12.942 21.9862 15.1728
-584 2 12.1481 13.8459 9.95801 9.02096 -31.6093 -18.7525
-585 2 11.0572 14.7574 10.3761 -24.4084 6.55121 -1.49817
-586 1 6.83545 6.97591 15.5496 -11.1581 -18.4558 -7.96595
-587 2 7.75433 6.91064 15.3306 20.697 -3.79434 -9.10488
-588 2 6.829 7.75126 16.0755 -7.29309 23.7102 19.2635
-589 1 8.01446 4.61093 13.3684 -42.1501 -10.3174 -21.1074
-590 2 7.18404 4.82769 12.8493 26.4504 -9.34552 12.0218
-591 2 8.34807 5.45326 13.6307 9.05324 16.4922 6.04122
-592 1 13.4266 12.1814 14.3212 -6.42777 -0.785601 -11.9683
-593 2 13.0158 11.3184 14.1828 2.17743 -6.12306 4.21948
-594 2 13.8675 12.3621 13.4761 -0.124998 4.48227 1.48561
-595 1 14.6825 9.43166 7.27492 9.85972 28.3832 27.9741
-596 2 15.5174 9.92891 7.46534 -14.0141 -13.1604 -8.13985
-597 2 14.0576 9.79435 7.94424 7.51867 -12.8522 -19.303
-598 1 12.7091 16.9592 3.18265 16.188 -54.3303 -7.24671
-599 2 12.7269 17.2341 4.07879 2.36138 14.6014 27.6129
-600 2 12.279 17.6213 2.6979 -21.2589 39.1636 -23.5451
-601 1 1.03636 7.13727 17.3765 4.75158 -4.20474 15.7377
-602 2 0.172257 7.41544 17.719 4.25282 -10.0113 -2.57097
-603 2 1.1139 7.5113 16.5007 -3.03142 8.85376 -8.54904
-604 1 12.882 5.00728 15.6915 -13.3168 2.35737 2.40623
-605 2 13.5933 4.38686 15.8029 14.6532 -13.0711 -0.480408
-606 2 13.3236 5.8608 15.7721 -0.35756 9.80313 -2.71263
-607 1 2.42233 3.36085 5.14652 -1.4819 -20.4954 -28.2661
-608 2 1.78479 3.2289 5.83557 -10.283 -5.3637 15.3955
-609 2 2.79623 4.21009 5.29825 15.429 26.5106 10.9541
-610 1 8.29403 11.1124 13.578 -10.7346 17.3121 -71.8204
-611 2 8.44225 10.8317 14.4188 2.94407 -17.9634 86.1576
-612 2 9.02074 10.6663 13.1421 6.44484 1.50589 -14.4967
-613 1 12.9406 1.47026 13.2897 0.354478 -37.8914 22.4103
-614 2 13.6523 1.40022 12.6671 11.2026 2.70228 -18.849
-615 2 12.6313 2.34545 13.2159 -11.96 35.388 -6.53093
-616 1 6.51021 13.5896 2.17003 14.8824 -7.80817 -21.2989
-617 2 5.87965 13.8406 2.83705 -10.6705 6.78718 16.3658
-618 2 7.14425 12.9838 2.58896 -6.69863 7.51381 1.45504
-619 1 15.9112 6.50963 12.6885 16.1371 8.47906 -9.98075
-620 2 16.4229 7.02402 12.0187 -10.4906 -13.771 14.0264
-621 2 16.4535 6.54884 13.5054 -11.4677 1.21509 -6.34034
-622 1 16.8027 0.705691 9.58115 1.1294 19.8318 -8.72086
-623 2 16.927 18.412 9.70296 -4.50862 -18.5326 4.35013
-624 2 16.4766 0.834017 8.66778 -1.09927 -3.21438 5.98018
-625 1 6.10776 11.6244 8.30817 -7.08025 31.3016 10.3571
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-627 2 6.50869 10.8152 8.04097 10.2317 -24.1838 -9.43106
-628 1 2.82434 8.71866 0.367104 27.0695 8.27339 20.5452
-629 2 2.22535 8.20379 18.5266 -22.1964 -28.7808 -30.261
-630 2 2.24775 9.38106 0.731441 -2.19807 14.7641 10.188
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-636 2 7.26738 16.2069 5.90636 -4.84487 7.71134 8.89334
-637 1 6.4599 12.9833 5.69613 7.9309 12.6721 2.99822
-638 2 6.6611 13.9194 5.88765 -3.42976 -10.7335 1.27405
-639 2 6.10779 12.6203 6.51977 -0.735551 -2.83601 -1.42622
-640 1 16.7784 12.5316 9.7686 6.64513 16.9355 2.79564
-641 2 16.9553 11.9755 9.0112 -1.14761 -14.6768 -5.4217
-642 2 17.3143 13.3158 9.58219 -8.26404 -2.19889 6.01862
-643 1 6.14902 2.92407 2.76687 9.25618 8.55881 7.16487
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-645 2 5.73381 2.47389 2.01355 1.00911 7.28801 -3.60537
-646 1 10.8507 3.14979 3.2526 -8.20022 -5.11042 -1.435
-647 2 10.2526 3.87795 3.44424 2.28516 4.24005 3.08111
-648 2 10.4324 2.67577 2.52169 3.50832 1.84172 1.62718
-ITEM: TIMESTEP
-60
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.82699 6.8727 17.8888 7.11742 1.34647 0.262135
-2 2 7.99 7.13914 18.2565 -12.0864 4.19935 8.4109
-3 2 8.62901 6.07007 17.4227 -0.244169 -11.025 -10.1388
-4 1 18.7394 8.29949 6.7561 2.34576 -2.93089 -42.9257
-5 2 0.440553 7.9626 5.87052 -19.1153 18.5732 27.9896
-6 2 0.571955 7.78688 7.39134 9.59653 -12.4008 18.4821
-7 1 8.51178 18.783 6.87295 -6.05415 -5.58023 12.25
-8 2 9.39304 0.279078 6.53812 12.1519 1.3365 -4.9205
-9 2 7.9628 0.741428 6.37316 -1.87647 6.654 -3.74148
-10 1 6.53357 1.7197 11.6944 -32.7429 -8.61455 3.24653
-11 2 5.73579 2.18358 12.0739 27.4882 -10.0969 -10.5409
-12 2 6.18445 0.855878 11.3477 8.95005 26.2974 10.8481
-13 1 6.96535 5.62987 2.3961 35.6431 -32.0928 -15.0783
-14 2 6.38293 5.93218 3.05619 -24.6612 16.4463 30.6134
-15 2 6.84916 6.21974 1.66578 -5.97717 13.8881 -18.7681
-16 1 16.1974 10.2298 16.1222 0.837184 6.4903 1.28091
-17 2 17.0743 10.6189 16.0747 2.49014 -9.13099 -5.48379
-18 2 15.6463 11.0038 16.2733 -2.87215 -2.05097 1.79245
-19 1 10.6702 14.9469 2.31164 21.9083 12.0632 13.3283
-20 2 10.6818 14.2862 3.02723 -4.43621 6.7471 -1.73288
-21 2 11.263 15.6645 2.64965 -13.2726 -10.9824 -6.65814
-22 1 17.1701 8.22403 10.7142 -10.4028 1.03109 3.96163
-23 2 16.5672 8.79102 11.2349 7.05768 -1.94337 -2.70487
-24 2 17.9333 8.77716 10.499 4.44622 1.4788 -2.07857
-25 1 14.6797 15.9035 16.4693 -22.461 3.39408 -16.7947
-26 2 13.7484 16.2021 16.2951 24.3498 -9.2952 11.1
-27 2 14.6463 15.3225 17.2482 2.4047 10.3841 -3.14234
-28 1 12.1037 13.3669 0.54665 -3.27844 11.868 -6.89748
-29 2 11.8248 13.5865 18.2899 5.63772 -9.83511 -2.25753
-30 2 11.6388 14.0254 1.08354 0.310925 -7.08728 5.11983
-31 1 9.3344 5.48343 3.92748 33.8763 5.32583 -18.4372
-32 2 8.84687 5.22044 4.68611 -23.4915 -4.94858 24.7343
-33 2 8.7079 5.56619 3.20676 -14.265 -0.820383 -3.61874
-34 1 1.71101 4.06482 11.6122 14.6912 -29.1046 6.03323
-35 2 1.58258 4.96723 11.8918 -1.25551 20.6962 3.43651
-36 2 2.34968 3.65386 12.2459 -15.6865 7.58906 -11.285
-37 1 2.0576 6.82445 8.24528 12.7796 11.6573 13.2587
-38 2 2.61911 7.2356 8.94539 -14.081 -6.70064 -12.0447
-39 2 1.89349 5.9205 8.55263 1.83531 2.80349 -1.77694
-40 1 5.39864 4.45401 7.95786 1.68333 5.33174 7.59028
-41 2 5.55249 3.50745 7.87389 -3.64833 -7.88894 -5.24716
-42 2 4.83854 4.74959 7.2381 -8.525 -1.92619 -10.156
-43 1 3.30216 2.93412 17.4505 12.3495 -29.8256 -18.8762
-44 2 3.92727 3.3713 16.8479 -0.637689 -1.64749 6.41076
-45 2 2.89532 3.6118 17.959 -11.8167 26.1488 16.8317
-46 1 7.4312 5.4352 6.15055 3.3909 -0.433751 -53.1737
-47 2 7.92374 5.97877 6.73644 15.9967 14.3411 25.9486
-48 2 6.95714 4.77392 6.61797 -10.969 -14.5624 25.0012
-49 1 9.79304 6.98632 12.0044 -11.2776 3.50532 -30.3595
-50 2 10.3262 6.37648 11.4616 -6.26095 5.52929 9.55968
-51 2 9.10346 7.3395 11.3719 14.604 -9.64535 21.0978
-52 1 14.0819 3.68689 8.0984 5.37498 8.43639 24.1843
-53 2 13.9041 4.52495 7.65095 -1.63712 -2.30615 -0.914734
-54 2 14.2511 3.92795 9.04472 -1.39906 -3.736 -24.3353
-55 1 4.49163 17.2405 3.95076 10.4122 -13.5126 12.545
-56 2 5.41424 17.4498 3.85674 17.5711 4.37719 2.71306
-57 2 4.10795 17.4238 3.10711 -15.6864 12.0721 -17.6618
-58 1 16.4063 16.5742 10.3304 -30.4876 -1.09383 10.2792
-59 2 15.5552 16.587 10.8552 23.7267 -0.690427 -17.666
-60 2 16.1781 16.1401 9.48726 -2.06021 -0.342568 9.10707
-61 1 2.01216 4.81629 0.267482 -15.744 -7.33716 -25.0709
-62 2 2.32092 5.21812 1.07081 12.8803 9.20197 12.7852
-63 2 1.84588 5.54667 -0.35429 -3.07657 2.24499 6.46529
-64 1 11.4525 13.2643 16.3577 0.360612 25.402 13.2121
-65 2 11.0472 12.4174 16.5451 -7.76012 -9.6277 -2.94397
-66 2 11.9986 13.1376 15.5855 6.89063 -5.57893 -10.2697
-67 1 10.1527 10.9848 16.8633 -20.103 19.6526 2.73515
-68 2 10.5885 10.1542 16.8545 15.6291 -29.738 -2.50548
-69 2 9.22545 10.7635 16.7018 -0.592014 4.00252 0.856412
-70 1 11.7907 17.4531 13.47 6.77179 16.9038 -5.30963
-71 2 12.2429 16.8403 12.875 5.23267 3.61287 1.34276
-72 2 12.1771 18.3441 13.2664 -10.6628 -13.9509 7.62196
-73 1 6.44648 9.35189 12.2088 11.1766 16.4313 12.1054
-74 2 7.06476 9.1188 11.5034 -9.94127 -5.08631 1.40965
-75 2 6.99588 9.90362 12.7958 -7.62877 -4.94562 -4.27954
-76 1 16.2706 12.8594 2.68209 -1.75731 9.60563 4.91889
-77 2 17.1141 13.3556 2.57766 -16.4869 -7.21292 0.814827
-78 2 15.5397 13.5204 2.75856 19.4288 -8.85346 -2.79343
-79 1 0.706006 12.6575 5.91598 14.3848 1.31093 7.35726
-80 2 1.05127 12.3982 5.06653 10.4666 0.953953 -14.2919
-81 2 18.4268 12.7017 5.73438 -31.2224 -1.2993 2.30782
-82 1 5.26466 16.4058 18.4218 -16.1073 15.9927 3.08559
-83 2 5.67174 15.6665 17.9813 11.5666 -13.4602 -0.82172
-84 2 5.61268 16.4896 0.669718 7.09967 -3.66518 0.290508
-85 1 0.630514 7.71832 4.14439 -40.0144 -22.0429 16.8318
-86 2 18.6762 8.08291 3.48621 -5.56982 2.47832 -6.04635
-87 2 1.47362 7.93412 3.82987 48.6931 13.8203 -16.755
-88 1 3.15187 8.95984 6.48267 23.8542 8.38798 -14.0929
-89 2 3.71388 8.45844 7.06344 9.53544 -4.30832 6.22463
-90 2 2.31458 8.97258 6.8974 -32.9047 0.579586 11.7619
-91 1 7.26503 10.3427 16.2788 17.1997 0.0580756 -23.1821
-92 2 6.56569 10.7121 15.7432 -4.58149 2.66195 0.233626
-93 2 6.94547 10.3415 17.17 -9.40627 -4.59594 18.3856
-94 1 11.082 0.946861 5.00581 6.19269 9.74659 5.8053
-95 2 11.2852 1.82567 4.65658 -6.55006 -0.520752 -0.877191
-96 2 10.8571 0.430046 4.22808 -5.9868 -5.86677 -2.53499
-97 1 4.345 2.8292 13.2132 -1.27186 28.7368 -8.62995
-98 2 4.51529 3.21096 14.0791 1.17168 5.0352 0.572822
-99 2 4.2316 1.91147 13.3845 -6.13817 -32.6591 5.85186
-100 1 8.38376 10.2307 1.79685 4.09005 3.74222 -19.3624
-101 2 8.31491 10.9253 2.45197 -4.24337 3.92137 10.2746
-102 2 8.66929 9.45546 2.26885 2.27917 -12.8064 10.4703
-103 1 10.3305 1.70894 15.5022 6.01592 -1.55552 8.18831
-104 2 11.2875 1.57757 15.6324 -10.5356 -0.805047 -6.9053
-105 2 10.1546 1.87921 14.5629 5.4285 2.19916 1.25738
-106 1 2.65797 12.824 7.8537 2.67737 0.310449 -2.88199
-107 2 3.19441 13.4775 7.37699 -0.834696 -1.21778 5.43137
-108 2 1.94106 12.6113 7.24505 -1.36647 0.43678 -0.0339739
-109 1 3.78494 11.7026 5.05983 17.7759 13.7966 10.32
-110 2 3.63161 10.9725 5.64962 -3.29006 -9.81966 6.20688
-111 2 3.00915 11.823 4.52928 -13.3129 -0.91097 -10.8894
-112 1 6.77794 14.436 16.9596 -4.81268 9.99067 -5.99614
-113 2 7.54793 15.0018 17.1111 -0.926912 -4.93073 -4.17577
-114 2 6.38498 14.6674 16.0968 9.73202 -0.180074 3.30595
-115 1 14.2221 14.5157 3.27778 -13.9298 6.06594 9.9851
-116 2 13.8151 15.3779 3.06073 2.11094 -9.8452 8.88116
-117 2 13.8089 14.1856 4.11 4.80477 6.02161 -17.3229
-118 1 8.54544 18.1123 16.0497 -51.2002 16.193 -5.03192
-119 2 8.97127 17.2819 16.1484 30.3531 -21.0569 10.3371
-120 2 9.10378 0.243275 16.0887 21.8256 4.58901 -4.15396
-121 1 4.6724 1.65079 4.89395 -0.428695 -35.2982 26.3678
-122 2 3.9342 2.19791 5.10489 -21.2256 11.2309 2.3914
-123 2 5.17375 2.14476 4.28849 23.1392 22.1006 -30.0951
-124 1 14.9936 12.6291 16.4673 -19.77 11.4375 -24.1827
-125 2 14.4795 13.0601 17.1383 2.64859 2.32978 20.7439
-126 2 14.3496 12.6271 15.7247 18.4778 -8.83273 3.74622
-127 1 15.7172 18.4491 16.8771 -38.7365 1.31848 -37.9731
-128 2 16.4119 18.3751 17.4758 43.0193 1.36234 40.9307
-129 2 15.3332 17.5625 16.8778 1.44654 -2.1141 -5.88546
-130 1 1.31769 1.23679 16.6144 -6.54563 -5.62507 -9.64947
-131 2 2.12749 1.70533 16.7963 11.1847 9.69542 4.67012
-132 2 0.698368 1.60678 17.2434 -6.22801 1.29783 7.94738
-133 1 18.1828 4.42633 15.9571 -10.2445 4.38521 4.02875
-134 2 18.0727 3.95797 15.1342 -1.32851 -5.12675 -7.69371
-135 2 0.442412 4.30859 16.2307 9.57607 0.794437 2.0974
-136 1 12.2114 16.9885 16.1505 19.3184 14.9656 -43.0527
-137 2 11.4192 16.582 16.4369 -30.1172 -13.2398 21.5491
-138 2 12.0643 17.0779 15.1772 3.25614 1.68146 17.8786
-139 1 16.0795 2.58494 18.1555 11.3664 -10.2705 19.274
-140 2 15.8693 3.49863 18.3 -12.3112 17.2654 5.58069
-141 2 15.8977 2.41247 17.2454 -5.4363 -1.34473 -24.067
-142 1 6.67972 13.8354 10.1508 -8.25744 -4.72138 -13.3408
-143 2 6.54568 13.5231 11.0561 -0.87434 -6.75398 -1.82198
-144 2 6.44555 13.1152 9.51962 7.50297 7.52708 13.7797
-145 1 10.1393 18.4632 2.72581 -2.6903 -13.3312 7.25948
-146 2 10.3702 0.440572 2.04373 3.08075 7.1003 -10.4416
-147 2 9.34905 18.0295 2.38643 -2.95732 2.6687 3.95308
-148 1 3.05039 17.7207 6.12428 0.448774 -3.44066 -6.39261
-149 2 2.22716 17.4884 5.64326 9.1847 7.623 2.40325
-150 2 3.74061 17.8548 5.44564 -15.5509 -1.85687 4.81473
-151 1 12.5974 16.8374 7.98109 22.5462 3.91689 -18.138
-152 2 11.9813 16.1063 7.98041 -18.255 -3.99171 0.854341
-153 2 12.4106 17.4726 8.66951 -8.78709 2.06599 13.7307
-154 1 14.8906 15.2874 8.20197 12.2291 6.1037 -1.40009
-155 2 14.0169 15.6824 8.32954 6.14586 6.92547 -6.68196
-156 2 15.3058 15.6925 7.40177 -13.6896 -13.6819 15.1947
-157 1 17.774 18.2462 0.317021 16.5526 -0.292921 -8.65749
-158 2 18.517 17.6459 0.018512 -14.2865 26.6269 11.4024
-159 2 18.1212 0.514643 0.485201 -2.53379 -23.9559 -4.59837
-160 1 0.824062 10.4854 1.38532 29.0751 41.1299 -24.8426
-161 2 0.152225 9.85957 1.54468 -35.7643 -25.6114 8.77961
-162 2 0.463481 11.18 0.764874 10.1431 -20.9883 20.7352
-163 1 1.76832 12.2434 3.3342 -0.376699 -6.62105 -8.54196
-164 2 1.60728 11.5206 2.66813 -0.613387 21.7926 10.4725
-165 2 1.98383 13.0773 2.86566 -4.64348 -14.8628 -2.7215
-166 1 0.631416 17.2455 4.93339 -1.94983 -6.83399 6.66588
-167 2 18.8682 18.1422 4.98859 -2.83763 -23.6492 7.38562
-168 2 0.299607 16.5671 5.5918 8.11627 31.0276 -16.6779
-169 1 1.13057 0.905706 9.36586 -12.3827 -0.18715 22.5068
-170 2 1.31261 0.747855 10.3312 -4.25497 -2.51626 -23.3877
-171 2 0.268645 0.477115 9.21068 10.8181 5.54227 0.850191
-172 1 16.7346 2.37332 13.3038 3.72479 1.84576 21.5886
-173 2 16.9761 2.56684 12.4028 0.0757035 3.67621 -15.1405
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-561 2 12.3414 2.59119 17.5164 7.34103 -8.20972 9.84797
-562 1 13.1603 12.6784 5.14975 4.6094 5.88635 0.276196
-563 2 13.6665 11.971 4.72065 -1.49243 -3.38503 8.68718
-564 2 13.2851 12.6103 6.1136 1.29016 -0.295852 -5.09341
-565 1 6.06548 7.22062 0.130395 -10.0215 14.1887 -9.78073
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-569 2 16.721 16.066 14.8837 -6.35164 3.20497 21.4179
-570 2 17.8286 15.8261 13.9944 18.3936 -6.902 3.79502
-571 1 13.1598 0.895115 16.6829 -10.2787 13.0231 -1.21317
-572 2 14.0985 0.838925 16.8484 11.7714 -2.60716 3.82434
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-576 2 11.6246 13.8906 7.65805 -5.45953 8.29317 -8.96944
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-579 2 17.6058 7.68446 1.4828 -2.53767 24.5137 15.8214
-580 1 12.3693 7.85876 1.99742 11.9287 1.39128 11.652
-581 2 11.9574 8.70597 1.81668 -2.84663 4.1279 -5.57453
-582 2 12.0661 7.22941 1.33154 -5.87406 3.00715 -1.1515
-583 1 12.0244 14.6632 10.3909 28.0505 -1.98221 6.53788
-584 2 12.2154 13.9026 9.84664 0.841551 -5.23881 -6.52272
-585 2 11.0973 14.8027 10.3697 -37.2752 0.615569 -5.61626
-586 1 6.83101 6.95959 15.54 -26.922 -25.3261 -7.84618
-587 2 7.74646 6.93869 15.3131 28.0025 5.72032 -4.23149
-588 2 6.70706 7.70294 16.1074 0.47288 18.1258 13.2198
-589 1 7.99181 4.56873 13.323 -17.7662 10.8645 -2.94772
-590 2 7.11502 4.75523 12.8947 23.3848 -2.11675 2.9311
-591 2 8.34221 5.42155 13.6369 -8.03699 -10.5621 -3.57795
-592 1 13.4097 12.1854 14.3195 -5.65215 6.28756 1.83858
-593 2 13.0403 11.2921 14.2436 5.24433 -3.00833 -1.58816
-594 2 13.8498 12.3732 13.4771 -2.55607 -2.02901 -2.35573
-595 1 14.6454 9.43305 7.28195 10.7596 15.6461 6.41649
-596 2 15.5174 9.89596 7.36949 -20.7431 -7.51972 6.68313
-597 2 14.0059 9.84843 7.89782 12.5114 -5.65293 -10.9965
-598 1 12.693 16.9181 3.21868 4.13721 -47.3842 -7.97708
-599 2 12.7878 17.338 4.04875 4.47204 15.8163 32.4195
-600 2 12.4838 17.5994 2.61833 -10.0532 31.8516 -27.8744
-601 1 1.00841 7.13021 17.3596 12.9632 -6.47488 11.204
-602 2 0.140567 7.22584 17.7618 -2.41623 -7.13214 2.78808
-603 2 0.956632 7.61621 16.5408 -0.0488819 7.87685 -11.8994
-604 1 12.917 4.94058 15.6965 -33.9833 6.00302 -1.61153
-605 2 13.6432 4.4005 15.9475 28.608 -13.7192 2.54357
-606 2 13.1955 5.85458 15.7909 9.71851 9.87704 0.635703
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-609 2 2.79381 4.15677 5.46164 14.8077 31.4017 13.6729
-610 1 8.27435 11.0395 13.6153 -37.0795 23.6732 -65.6931
-611 2 8.36475 10.9269 14.5167 14.9976 -12.7369 63.1872
-612 2 9.08207 10.7919 13.1709 13.5323 -11.5041 2.55762
-613 1 12.9711 1.50053 13.2758 -7.16838 -21.0368 21.1096
-614 2 13.525 1.50324 12.5105 16.6349 2.94139 -20.1138
-615 2 12.6114 2.3778 13.3258 -6.20414 13.0805 -2.33086
-616 1 6.55993 13.5741 2.17335 4.5265 3.63418 -23.4358
-617 2 5.93511 13.8533 2.83279 -12.7543 7.85744 13.7798
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-621 2 16.3705 6.43226 13.5009 -10.5632 5.96191 -15.5708
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-637 1 6.49059 12.9347 5.74014 0.722488 11.3509 6.39713
-638 2 6.52544 13.8593 6.05125 4.61742 -7.45139 -3.43251
-639 2 6.13117 12.4341 6.48422 -0.637044 1.07223 -0.836688
-640 1 16.7722 12.5296 9.75372 -10.3378 8.80589 22.9139
-641 2 16.9709 11.8837 9.07779 5.41942 -3.21474 -11.15
-642 2 17.3199 13.309 9.62307 0.866334 -2.28521 -6.10033
-643 1 6.18734 2.89369 2.76381 6.70118 21.5641 -20.0406
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-645 2 5.6766 2.59589 1.99155 1.09601 -8.68373 7.94101
-646 1 10.8178 3.09588 3.24672 1.33393 -8.05069 0.148042
-647 2 10.2056 3.80475 3.46561 0.323029 3.07521 -1.63087
-648 2 10.3998 2.55919 2.55618 -0.935454 8.00813 2.52947
-ITEM: TIMESTEP
-70
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.83052 6.78564 17.8747 4.81039 14.7119 7.93216
-2 2 8.02044 7.08583 18.306 -2.95347 -6.04078 -1.17349
-3 2 8.57794 6.09723 17.2713 -4.49598 -11.7014 -7.63976
-4 1 0.124161 8.31212 6.74558 -2.09679 -1.27724 -21.4903
-5 2 0.320991 8.02726 5.80661 -3.30063 7.0305 29.7013
-6 2 0.593986 7.72695 7.35611 1.84479 -1.64007 -4.64643
-7 1 8.55341 0.214487 6.89794 4.20955 -4.60902 11.3327
-8 2 9.45965 0.255338 6.58274 3.95615 -0.229119 -0.443755
-9 2 8.09377 0.850204 6.35793 -6.3823 8.35705 -5.64785
-10 1 6.52177 1.69631 11.7106 -29.0447 -4.52087 -3.66773
-11 2 5.85029 2.25877 12.1616 13.2184 -10.2105 -7.98022
-12 2 6.00884 0.936302 11.3174 15.6542 21.0994 14.986
-13 1 6.92822 5.5902 2.37948 23.4336 -17.8876 -5.1013
-14 2 6.5261 5.8779 3.18071 -18.514 8.45901 19.042
-15 2 6.74676 6.28055 1.75003 -1.36947 6.04298 -15.8103
-16 1 16.1916 10.2374 16.1412 -24.0328 -6.0953 4.14694
-17 2 17.0138 10.497 15.7581 19.6671 8.99174 -7.62884
-18 2 15.6617 11.0456 16.2513 11.6446 -5.87426 0.419849
-19 1 10.7179 14.9528 2.30402 9.26606 5.76352 20.4147
-20 2 10.604 14.349 3.06349 2.85769 5.88214 -5.84145
-21 2 11.1755 15.7297 2.69585 -5.79349 -8.7688 -7.8832
-22 1 17.1683 8.21322 10.7989 1.82063 -1.23871 -1.95171
-23 2 16.5117 8.80699 11.1832 -0.385781 3.51193 7.00123
-24 2 17.9642 8.75858 10.6912 0.976865 0.382705 -5.65698
-25 1 14.6466 15.9322 16.4418 -21.6809 -6.01765 9.50279
-26 2 13.7097 16.2329 16.4085 18.6708 -4.64396 -3.84163
-27 2 14.6751 15.3815 17.2568 4.92661 10.5457 -14.6576
-28 1 12.1005 13.348 0.567693 14.0677 -11.0124 3.49805
-29 2 11.7977 13.4785 18.3054 -3.25303 6.53047 -2.60123
-30 2 11.7369 14.0166 1.16546 -7.92056 -0.136763 -7.41856
-31 1 9.34615 5.48792 3.88275 21.7787 0.248377 2.40385
-32 2 8.84331 5.37966 4.67443 -9.14 -4.08483 27.4632
-33 2 8.65688 5.52523 3.23949 -14.702 1.76912 -26.3373
-34 1 1.6606 4.00652 11.6035 4.04251 -10.384 -6.17332
-35 2 1.67583 4.94617 11.8049 -2.44143 11.0832 5.72027
-36 2 2.2695 3.55993 12.2146 -3.92557 1.72629 -0.38872
-37 1 2.08139 6.85853 8.20375 5.25116 9.81515 7.60897
-38 2 2.56831 7.24635 8.96213 -7.90159 -5.93168 -10.5698
-39 2 2.00199 5.91426 8.39105 -0.650687 0.0621593 5.33933
-40 1 5.36768 4.45674 7.91405 -3.32795 5.87339 3.17518
-41 2 5.46396 3.51228 8.0104 5.66802 -14.4695 -1.12836
-42 2 4.78412 4.56623 7.16078 -4.98903 9.02084 -4.56071
-43 1 3.31193 2.91026 17.4243 5.25503 -22.5991 -0.535021
-44 2 3.97925 3.43469 16.9765 8.2555 0.833912 -8.18173
-45 2 2.82292 3.51814 17.9594 -9.74498 21.4045 11.9966
-46 1 7.44628 5.47686 6.16962 4.83779 4.18627 -38.8589
-47 2 7.80337 6.02378 6.84422 19.7966 19.2933 17.1246
-48 2 7.08839 4.74785 6.63594 -15.5951 -22.4752 14.0992
-49 1 9.79841 6.99298 12.0115 -14.4173 0.175621 -19.7413
-50 2 10.2338 6.25953 11.5352 -7.27244 10.6531 4.67439
-51 2 9.07403 7.33711 11.4082 20.5779 -11.7539 16.8314
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-582 2 11.9464 7.25327 1.39471 0.282935 -6.68024 -6.10503
-583 1 12.0275 14.6478 10.4009 38.9809 -24.2439 -10.9711
-584 2 12.337 14.044 9.6932 -4.28518 13.1756 12.472
-585 2 11.1105 14.7441 10.2592 -43.0899 4.37787 -4.57767
-586 1 6.8265 6.93238 15.5327 -27.6581 -7.97269 5.64053
-587 2 7.73103 7.08984 15.3178 26.4357 1.09681 -7.32033
-588 2 6.59533 7.63547 16.1384 -2.46814 3.13878 5.80205
-589 1 7.96021 4.51991 13.281 5.98272 36.635 4.98876
-590 2 7.18773 4.72006 12.7149 7.22552 -5.34662 5.9239
-591 2 8.2239 5.40342 13.6709 -8.7699 -31.8396 -11.1478
-592 1 13.3799 12.1942 14.3144 0.413244 -2.26196 2.0512
-593 2 13.2473 11.2333 14.3131 -4.23433 1.2327 0.0241848
-594 2 13.7366 12.3802 13.4362 1.03232 3.06063 -1.77089
-595 1 14.6196 9.43974 7.2819 12.1284 19.1611 12.5008
-596 2 15.4631 9.9012 7.50833 -13.143 -10.3991 -7.78335
-597 2 13.9498 9.89967 7.80701 0.241302 -5.62146 -3.59828
-598 1 12.6688 16.8855 3.24635 -1.47445 -34.5545 -0.541717
-599 2 12.9124 17.3724 4.01195 4.0393 16.1159 25.6755
-600 2 12.6994 17.4999 2.53895 -2.71389 24.0914 -25.4271
-601 1 1.00064 7.12258 17.3474 25.8989 -13.4919 10.9638
-602 2 0.199171 6.81692 17.7654 -17.9333 6.12878 2.90109
-603 2 0.781412 7.72916 16.646 -4.92956 7.36441 -13.84
-604 1 12.947 4.88013 15.7213 -21.2986 7.3754 -0.931645
-605 2 13.7769 4.45629 15.8524 19.8874 -20.9291 -0.114876
-606 2 13.1805 5.80207 15.7513 2.74699 20.2475 2.05037
-607 1 2.36441 3.38825 5.1495 13.4973 -9.76059 -50.575
-608 2 1.87697 2.96062 5.81278 -27.3053 -18.1487 33.2377
-609 2 2.7907 4.09602 5.58982 16.1263 32.9476 11.4061
-610 1 8.23368 10.9868 13.6471 -16.5646 12.9957 -7.98974
-611 2 8.32411 10.9316 14.5895 -0.490848 -4.77914 16.6738
-612 2 9.07298 10.6867 13.3074 11.7511 -8.07538 -9.61613
-613 1 13.0107 1.52025 13.2616 -13.3177 -0.0328213 18.9383
-614 2 13.4383 1.61013 12.4179 13.267 -2.68379 -13.3373
-615 2 12.5185 2.34771 13.3673 3.11016 -7.04189 -1.75869
-616 1 6.59377 13.5764 2.15874 -7.12741 11.9903 -27.1264
-617 2 6.00679 13.9468 2.8128 -10.8754 6.0075 10.3445
-618 2 7.2163 13.0692 2.66145 9.56033 -10.8956 7.78491
-619 1 15.8548 6.42593 12.5881 24.8624 13.3217 16.2273
-620 2 16.4838 6.96617 12.0488 -16.1868 -9.65605 6.77151
-621 2 16.2214 6.49686 13.512 -7.09801 -2.27572 -23.2114
-622 1 16.7956 0.692247 9.54535 7.46915 17.7641 2.49637
-623 2 16.5452 18.5156 9.96298 -0.0131793 -20.516 -0.238231
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-625 1 6.11318 11.627 8.27064 9.91462 44.2797 -2.20509
-626 2 5.35292 11.2978 8.70378 -29.3613 -6.33495 17.8965
-627 2 6.52877 10.8496 7.97791 23.4734 -34.8725 -13.0112
-628 1 2.81389 8.67751 0.381383 10.1752 -8.74242 -1.84173
-629 2 2.33278 8.32184 18.2713 -4.10181 -2.8979 1.44899
-630 2 2.25425 9.35695 0.757627 -6.74555 6.18422 5.10447
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-633 2 10.3499 10.3203 5.64027 4.41826 3.29106 -4.73543
-634 1 6.84727 15.7748 6.6764 -14.7135 -11.7826 9.04786
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-636 2 6.91879 16.4549 5.99719 9.07918 3.78678 -4.16926
-637 1 6.52182 12.8956 5.7943 0.541827 3.55761 1.99739
-638 2 6.55778 13.7774 6.19915 3.14226 -1.33255 -2.96851
-639 2 6.13082 12.3068 6.44859 -0.859963 5.03094 3.84811
-640 1 16.7567 12.5314 9.76383 -4.64367 0.23861 8.75508
-641 2 16.9908 11.8798 9.10281 -4.06168 -8.34407 -5.30318
-642 2 17.2898 13.2837 9.5332 2.7418 12.1851 0.697411
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-645 2 5.63962 2.52843 2.04764 8.59188 6.36028 2.68011
-646 1 10.7835 3.03466 3.2504 -5.97107 -1.61798 -4.71292
-647 2 10.2628 3.82076 3.45136 1.61481 0.158577 0.983482
-648 2 10.306 2.59283 2.52669 4.73542 2.88639 2.9637
-ITEM: TIMESTEP
-80
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.82629 6.70343 17.8553 -15.1071 8.15122 13.6853
-2 2 7.99416 6.85162 18.349 10.9787 -1.12299 -6.8679
-3 2 8.57507 6.09547 17.1643 3.5075 -8.11573 -6.04158
-4 1 0.137192 8.33532 6.74353 12.0191 -20.4001 -6.39938
-5 2 0.250097 8.10589 5.79669 -2.0008 6.10915 10.6578
-6 2 0.653601 7.63933 7.2162 -12.3825 18.3147 -3.0068
-7 1 8.60149 0.29664 6.93203 12.1667 -9.17994 12.1946
-8 2 9.52501 0.228788 6.64808 -5.75422 4.1152 -0.42095
-9 2 8.21226 0.977159 6.3883 -5.16274 6.48178 -7.47064
-10 1 6.50463 1.68869 11.7262 -16.2706 -7.92373 -2.85274
-11 2 5.9813 2.3145 12.2428 -2.71472 -2.47934 -1.80386
-12 2 5.86927 0.986784 11.4354 16.7384 10.0214 6.53226
-13 1 6.9131 5.55027 2.37535 3.77295 -5.39511 9.11334
-14 2 6.43692 5.84081 3.17655 -0.921031 3.98795 -14.1822
-15 2 6.69543 6.14979 1.6478 1.12895 -1.48609 4.32855
-16 1 16.196 10.2371 16.1388 -31.5516 2.77844 19.9706
-17 2 16.8915 10.3643 15.5412 37.4 6.14414 -23.2997
-18 2 15.8469 11.1288 16.3108 1.55641 -10.2432 -3.37881
-19 1 10.775 14.9631 2.31622 -5.5944 -0.094079 7.63582
-20 2 10.598 14.4521 3.12767 5.78422 3.02899 -5.84463
-21 2 11.1066 15.8146 2.64245 2.43259 -3.51347 -1.1859
-22 1 17.165 8.21001 10.8825 14.1674 -5.9779 -9.25967
-23 2 16.5809 8.83567 11.3092 -8.03296 12.2385 6.15632
-24 2 17.9797 8.71133 10.6858 -5.20793 -0.650283 -1.86008
-25 1 14.6097 15.9558 16.401 14.8916 -7.54315 9.24646
-26 2 13.6847 16.2494 16.4321 3.25844 -2.02272 0.00765398
-27 2 14.8063 15.4932 17.2527 -13.7355 5.39716 -16.4095
-28 1 12.117 13.3155 0.580411 -1.24587 -0.207976 3.78722
-29 2 11.7909 13.4576 18.3369 0.57388 -2.32058 -15.0609
-30 2 11.6242 13.9531 1.10951 4.78037 0.383607 7.31905
-31 1 9.34228 5.488 3.85121 53.6451 1.51077 14.3512
-32 2 8.91013 5.51861 4.6996 -19.4462 -5.34697 10.1126
-33 2 8.70488 5.4763 3.16894 -36.9473 -0.666442 -22.4182
-34 1 1.61615 3.95559 11.5848 -7.57046 15.5603 -11.9076
-35 2 1.66987 4.89506 11.8258 -4.51216 0.523906 3.16779
-36 2 2.10845 3.4705 12.2371 10.5178 -10.3797 12.993
-37 1 2.10284 6.89743 8.15957 -0.837321 -0.675751 7.8246
-38 2 2.47895 7.28827 8.96165 1.07034 3.30836 -6.30935
-39 2 2.071 5.95646 8.37348 -2.86121 -4.48577 -0.939591
-40 1 5.32433 4.44486 7.86972 -1.34052 23.2477 3.45796
-41 2 5.46877 3.5107 7.98026 -0.0649778 -19.4924 -5.7669
-42 2 4.70188 4.60713 7.1427 0.919422 -2.43856 3.29815
-43 1 3.32435 2.88678 17.4197 -1.88929 -9.6261 16.8991
-44 2 4.05816 3.29734 16.977 14.1471 9.33662 -16.3951
-45 2 2.86083 3.59453 17.8818 -3.32176 6.96255 1.50629
-46 1 7.47308 5.51417 6.17701 6.20604 7.73103 -29.885
-47 2 7.95124 6.07722 6.78768 5.01174 3.41934 10.0258
-48 2 7.09189 4.79949 6.66958 -7.20601 -9.71089 14.7057
-49 1 9.80158 6.99902 12.0223 -22.5784 -4.24274 -21.2019
-50 2 10.1069 6.1805 11.5916 -0.00510546 9.67372 7.70676
-51 2 9.03411 7.28611 11.4542 20.6129 -4.31213 14.2424
-52 1 14.1091 3.78361 8.12438 -15.7573 21.5912 -11.6445
-53 2 13.5201 4.50308 7.77049 18.8532 -19.0333 8.38218
-54 2 14.3457 4.04736 9.022 0.199067 1.13361 3.22772
-55 1 4.50215 17.2152 3.88612 2.87802 -1.37968 10.5361
-56 2 5.34021 17.6676 3.86593 13.8498 1.95887 5.68097
-57 2 3.97594 17.6789 3.24294 -11.45 0.485265 -14.6478
-58 1 16.2741 16.534 10.4726 -5.67102 -12.8311 -21.8814
-59 2 15.486 16.5615 11.0293 -1.33881 1.5325 0.205711
-60 2 15.9943 16.0074 9.67798 5.00326 13.1852 19.554
-61 1 1.98121 4.83276 0.125548 -2.90665 -21.863 0.561723
-62 2 2.62989 5.11603 0.769738 5.61812 10.8419 9.00632
-63 2 1.75087 5.59897 18.2498 0.950825 13.4626 -6.91806
-64 1 11.2654 13.2951 16.4195 -4.34554 -2.68737 -1.67212
-65 2 10.7681 12.4683 16.4833 0.87563 -1.05494 5.85319
-66 2 11.8765 13.1105 15.7039 6.19214 3.55339 -6.25188
-67 1 10.1028 10.9035 16.8331 17.2825 8.49241 1.71185
-68 2 10.5205 10.0327 16.7798 -0.767632 10.3686 4.9905
-69 2 9.17724 10.7556 16.7424 -24.4211 -4.37906 -2.41009
-70 1 11.8507 17.4827 13.4696 7.63981 7.03239 -1.88788
-71 2 12.509 16.94 12.9947 -8.02315 8.08552 1.57387
-72 2 12.1795 18.4053 13.408 -3.08283 -9.25718 -0.840972
-73 1 6.44601 9.4433 12.2773 8.37995 -15.986 -34.1351
-74 2 7.00514 9.1357 11.5138 -12.9725 10.8563 23.5312
-75 2 7.03346 9.94503 12.8365 5.04668 8.97956 7.26084
-76 1 16.2979 12.8575 2.71922 -11.7369 16.949 2.19382
-77 2 17.1652 13.221 2.45954 -10.8006 -1.31331 4.0939
-78 2 15.6758 13.6404 2.78783 18.0783 -23.2667 -2.52892
-79 1 0.707968 12.7192 5.87585 -9.46746 -3.17244 -7.34712
-80 2 1.05314 12.7932 4.98248 12.8843 -1.39545 -4.60697
-81 2 18.4375 12.4692 5.68303 -3.12969 3.97578 10.4064
-82 1 5.29671 16.347 18.4316 -9.43352 6.10902 0.949816
-83 2 5.62099 15.5668 17.9615 5.22561 3.70018 3.69326
-84 2 5.92538 16.5961 0.477291 0.486221 -4.47534 -1.04063
-85 1 0.707184 7.70367 4.119 -51.5024 -35.8612 26.1825
-86 2 0.14378 7.97362 3.40377 -12.5647 4.97441 -12.5535
-87 2 1.50957 8.08535 3.91273 65.7491 26.1316 -14.6887
-88 1 3.20348 9.03456 6.50534 -36.9666 27.611 -24.7826
-89 2 3.63112 8.56754 7.174 27.0077 -25.2244 35.3222
-90 2 2.25579 8.96355 6.72902 9.17057 2.1904 -6.46933
-91 1 7.27937 10.3761 16.2413 -0.230914 -4.48303 6.76598
-92 2 6.52755 10.9587 16.1419 -2.56448 5.11938 -3.06937
-93 2 7.11485 9.96393 17.0986 -0.495486 0.80288 1.59662
-94 1 11.0332 0.910989 5.0177 -6.88619 -3.17881 -8.23488
-95 2 10.972 1.75479 4.54866 7.92386 3.49104 7.17877
-96 2 10.6826 0.325395 4.32946 5.79259 -4.26916 6.55693
-97 1 4.2654 2.89302 13.1773 0.694211 20.6748 -2.64105
-98 2 4.39238 3.45448 13.9576 1.0821 -9.7456 0.782255
-99 2 4.16489 1.98946 13.4871 -0.702651 -10.6992 3.24412
-100 1 8.43419 10.272 1.79599 3.30535 -21.7188 -14.6566
-101 2 8.19585 10.8779 2.48837 0.0509316 11.2873 19.613
-102 2 8.53541 9.39344 2.20281 2.46081 9.96427 2.84146
-103 1 10.2486 1.68186 15.4597 -14.9494 5.38019 -3.47887
-104 2 11.0964 1.37036 15.7536 17.388 -0.916576 -1.92962
-105 2 10.2694 1.89097 14.5087 2.57313 -1.10767 6.05091
-106 1 2.6143 12.7739 7.92246 0.947228 -0.997667 -1.9326
-107 2 3.16975 13.4683 7.54148 -0.729705 2.73148 -0.490338
-108 2 1.96608 12.5591 7.23618 1.36975 0.244975 0.56737
-109 1 3.86268 11.7535 5.00307 -14.4028 -3.16999 8.33757
-110 2 3.70976 11.1475 5.74815 1.12966 3.67823 -8.44516
-111 2 3.06255 11.7297 4.44022 7.7842 4.67892 9.37694
-112 1 6.76061 14.5167 16.9537 -0.888094 -7.58336 -2.84579
-113 2 7.48488 15.1306 17.0914 4.64858 -1.1877 -1.93173
-114 2 6.56705 14.5225 16.0035 -2.02875 6.77169 3.29706
-115 1 14.2034 14.5245 3.20058 -0.0398844 -12.3077 5.38397
-116 2 13.8793 15.4221 3.34301 -5.62621 -2.27359 -1.58508
-117 2 13.7959 13.9448 3.87781 2.42748 11.415 -6.18352
-118 1 8.70505 18.0887 16.0942 -64.5065 -8.09898 -3.91687
-119 2 9.21396 17.4083 16.5058 25.0639 -11.349 2.42178
-120 2 9.16407 0.206988 15.7928 30.835 22.2192 -2.21878
-121 1 4.63692 1.68417 4.88655 37.1566 -9.63698 -3.58798
-122 2 3.87701 2.22405 4.82391 -30.2785 19.7734 3.84799
-123 2 5.28246 2.1077 4.29595 -5.87377 -5.36693 3.35208
-124 1 15.0131 12.6297 16.4887 -20.293 3.22713 36.7225
-125 2 14.5244 12.6173 17.3484 21.3151 5.53737 -15.2497
-126 2 14.2857 12.586 15.869 -0.208138 -0.973548 -24.0506
-127 1 15.729 18.4304 16.8576 -8.95075 23.4819 -17.3869
-128 2 16.2245 18.5231 17.6612 15.7889 -2.20706 14.0604
-129 2 15.4698 17.5226 16.786 -7.06215 -23.0828 1.02158
-130 1 1.394 1.31209 16.6703 -16.8241 -3.16738 2.04331
-131 2 2.15084 1.87826 16.8449 0.715689 -4.34048 -2.49358
-132 2 0.715561 1.66179 17.2756 6.00571 -5.18273 -5.07353
-133 1 18.2252 4.3402 15.9772 -8.55569 -2.73 -13.6324
-134 2 17.823 3.76125 15.3072 5.10239 5.23383 8.49054
-135 2 0.492866 4.4785 15.7127 2.39871 -0.864238 1.29175
-136 1 12.1265 17.032 16.1255 -25.5416 -7.58495 15.967
-137 2 11.3669 16.5924 16.5691 16.6277 5.86514 -1.80192
-138 2 11.8242 17.0598 15.2127 8.00105 4.8532 -10.0676
-139 1 16.1291 2.68344 18.211 0.375456 -13.3929 15.5569
-140 2 15.6138 3.3874 18.6109 -0.098248 15.4546 -4.83257
-141 2 15.8549 2.61026 17.3068 -10.5356 1.78345 -20.9571
-142 1 6.60182 13.7939 10.068 9.2492 3.65708 4.18485
-143 2 6.57275 13.4224 10.9661 -3.78941 -3.14938 -5.19226
-144 2 6.71396 13.0652 9.44214 -7.17216 -3.95227 2.85982
-145 1 10.1302 18.5571 2.70452 28.7428 2.61674 -1.08827
-146 2 10.6588 0.134354 1.90491 -8.77267 0.774664 16.1596
-147 2 9.28539 18.2699 2.40893 -22.5926 -9.32297 -10.0302
-148 1 3.0625 17.7033 6.15366 -32.6923 -3.28618 14.6113
-149 2 2.13754 17.6931 5.7562 38.9757 -0.864197 5.33283
-150 2 3.7049 17.7316 5.44436 -0.964713 0.371031 -13.1926
-151 1 12.6087 16.7853 7.93012 21.3772 -3.32102 -23.3093
-152 2 11.8409 16.2517 7.71322 -11.0279 -6.8961 6.738
-153 2 12.4183 17.3739 8.65053 -14.1479 13.0972 16.1976
-154 1 14.9031 15.2939 8.2802 -30.4011 23.5185 11.3145
-155 2 14.1656 15.9721 8.20757 23.4522 -23.8051 0.0341398
-156 2 15.3634 15.3182 7.4362 3.9964 4.48103 -1.46252
-157 1 17.8706 18.2596 0.245663 2.0948 -17.0514 -11.0411
-158 2 18.6148 17.6985 18.5349 -15.5847 20.6608 16.06
-159 2 18.229 0.448391 0.574358 6.37924 -1.254 -0.87753
-160 1 0.806491 10.487 1.42673 -7.2326 -9.98023 10.4462
-161 2 -0.00161399 9.98055 1.66044 10.6613 4.25192 -4.69396
-162 2 0.557346 11.1929 0.820979 -4.09494 2.43397 -4.83249
-163 1 1.83456 12.2686 3.29043 -8.34448 2.57963 -8.45001
-164 2 1.36787 11.5875 2.7525 13.033 10.6511 2.37549
-165 2 2.15971 12.967 2.6794 -8.27007 -10.3927 7.15994
-166 1 0.688934 17.2807 4.96532 -1.28513 13.5074 -14.6034
-167 2 -0.0176841 17.9487 5.11769 8.40666 -17.1979 3.35047
-168 2 0.596617 16.4414 5.43231 -12.6974 4.79178 9.39957
-169 1 1.09014 0.907525 9.3383 6.29421 1.3921 30.3575
-170 2 1.25758 0.656293 10.2983 -10.9635 5.07818 -25.2558
-171 2 0.281108 0.475301 9.05696 -4.67463 -4.0945 4.23309
-172 1 16.7684 2.39691 13.3495 9.61769 42.5491 2.72371
-173 2 16.904 2.78957 12.4595 -0.731435 -13.0756 10.2936
-174 2 16.527 1.48948 13.2642 -5.98641 -27.7824 -4.48506
-175 1 2.71373 15.9459 12.053 -3.75115 0.267025 20.4445
-176 2 2.98439 15.5717 12.9162 -2.14108 4.62523 -16.3505
-177 2 3.30112 15.6057 11.3695 4.80572 -2.00813 -1.58569
-178 1 16.3912 15.5658 6.1364 -18.5193 -23.7813 -1.39285
-179 2 17.3153 15.4712 6.31079 23.2449 0.130836 8.54259
-180 2 16.3263 16.278 5.5153 -3.20698 17.7917 -15.4301
-181 1 5.73039 5.21537 11.7967 -2.24013 5.33831 8.85226
-182 2 5.58704 6.03693 12.3192 -1.36073 -15.5687 -10.3459
-183 2 5.0707 4.59019 12.1393 4.45693 0.898588 -6.68224
-184 1 15.134 4.90094 0.781902 20.2218 -12.3751 4.08616
-185 2 14.9115 4.68422 1.69179 -1.28767 -2.72314 10.4735
-186 2 14.3889 5.35469 0.437757 -23.5901 14.4279 -10.7703
-187 1 16.3592 16.4594 1.89384 25.1746 19.6936 -18.9686
-188 2 16.2469 16.8 2.79117 -6.86302 3.67352 0.481682
-189 2 16.829 17.1783 1.36994 -16.7874 -21.2348 17.437
-190 1 0.175681 4.85349 3.94905 -38.6563 1.2533 -4.07114
-191 2 0.373462 5.78529 3.89581 11.5619 13.3417 2.94095
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-468 2 16.9113 11.4133 6.86596 -8.14606 13.8231 -19.3584
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-477 2 2.04891 13.7234 14.1672 6.66588 6.79896 5.37665
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-480 2 9.75443 6.97816 13.9251 -4.83499 -14.7492 16.6004
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-528 2 7.87829 2.88836 14.1809 -18.0097 -8.54319 17.0088
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-540 2 3.48359 8.83627 4.72374 -5.93153 -5.30867 -25.3462
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-552 2 15.0149 2.26607 7.38205 -7.95005 6.31947 4.24803
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-555 2 5.68 13.266 17.9034 2.74534 3.65082 -4.88489
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-561 2 12.4787 2.41139 17.7764 2.20222 0.638625 8.9068
-562 1 13.1884 12.6911 5.14611 -2.25763 -6.31837 -0.123489
-563 2 13.4652 11.7849 4.90596 3.78769 10.9202 3.38983
-564 2 13.3386 12.7839 6.10454 1.74722 -2.69816 -5.37077
-565 1 6.12211 7.19464 0.152335 -0.889801 -16.5081 12.3486
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-567 2 5.35557 6.85974 0.666933 3.80599 9.00251 -10.0268
-568 1 17.6814 15.8746 14.896 -32.95 0.345881 -9.96463
-569 2 16.7135 15.9334 14.9982 15.4899 6.1636 11.5551
-570 2 17.7111 15.6936 13.9484 19.9419 -0.275145 -3.25111
-571 1 13.1284 0.88699 16.7751 -4.95458 6.20661 5.10718
-572 2 14.0638 0.660956 16.7688 7.30918 -0.228866 0.981928
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-576 2 11.6082 13.8461 7.48059 -10.4237 16.2655 0.791757
-577 1 17.6751 8.40087 2.13849 -13.7675 10.6042 3.42109
-578 2 16.7708 8.37025 2.51335 11.2555 0.423493 -3.0905
-579 2 17.6147 7.881 1.33167 1.95975 -7.58305 -2.5048
-580 1 12.424 7.82566 2.03348 6.80204 18.2298 -3.36389
-581 2 12.2928 8.74872 1.74157 -3.31877 -9.32949 5.70746
-582 2 11.9673 7.27395 1.39444 0.405274 -3.29714 -11.9602
-583 1 12.0088 14.6056 10.3972 49.4943 -15.6831 -19.0447
-584 2 12.4654 14.316 9.56616 -19.1829 7.51475 23.0356
-585 2 11.0956 14.6861 10.1978 -35.275 4.57666 -6.07844
-586 1 6.81054 6.90501 15.534 -24.6279 -1.31201 9.93627
-587 2 7.70831 7.14913 15.3109 11.0416 1.99651 0.427612
-588 2 6.48555 7.50951 16.2192 7.91049 -4.43387 -1.91407
-589 1 7.94039 4.47545 13.2332 14.4982 34.8647 21.806
-590 2 7.26408 4.6474 12.5684 -6.44209 3.92223 0.968251
-591 2 8.05746 5.34482 13.7439 -3.25809 -36.365 -21.9094
-592 1 13.3499 12.2014 14.3127 -1.24116 1.37617 13.1465
-593 2 13.3241 11.2332 14.3368 -6.04942 0.470969 -4.28371
-594 2 13.6308 12.4336 13.4212 3.90264 0.498209 -3.09495
-595 1 14.5954 9.45997 7.28998 13.2192 -1.86441 -1.0042
-596 2 15.4197 9.90762 7.5754 -11.2574 0.0534663 -4.99205
-597 2 13.8535 9.8793 7.72336 -3.17401 5.05716 8.17378
-598 1 12.6619 16.8656 3.26711 -0.0867316 -13.7478 -1.21165
-599 2 12.9036 17.3981 4.01825 1.80146 10.547 8.89773
-600 2 12.7645 17.4143 2.493 -0.0316456 12.4477 -7.66427
-601 1 1.00141 7.10091 17.3455 15.3286 -2.27437 -0.63111
-602 2 0.197357 6.73674 17.6796 -23.7065 -4.2556 16.6559
-603 2 0.696205 7.72166 16.6912 7.12828 11.4292 -16.7267
-604 1 12.984 4.84784 15.752 -30.1278 -7.6986 -1.85236
-605 2 13.773 4.32613 15.627 12.1969 -0.534485 4.03194
-606 2 13.2127 5.76882 15.785 16.3015 19.3583 1.60965
-607 1 2.35806 3.40155 5.13736 7.00458 -19.3644 -43.6846
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-609 2 2.73401 4.18924 5.49805 8.9837 23.3098 13.0491
-610 1 8.19273 10.9521 13.6844 -8.81681 4.64201 23.2716
-611 2 8.19092 10.7627 14.6526 -0.424045 0.881441 -21.4162
-612 2 8.95149 10.4932 13.3231 15.2004 -1.23984 -4.72202
-613 1 13.0449 1.52469 13.2577 -17.2068 8.30684 11.3152
-614 2 13.5293 1.59874 12.4201 -3.55841 -0.219514 3.90721
-615 2 12.4208 2.28784 13.3343 18.9425 -17.4385 -9.09999
-616 1 6.61166 13.6023 2.12464 -9.14589 11.0627 -26.7302
-617 2 6.03511 14.0379 2.75872 -4.67031 1.02227 7.02539
-618 2 7.1693 13.0213 2.62577 8.97168 -8.12604 14.3361
-619 1 15.8326 6.37868 12.5447 13.0084 18.5244 20.7727
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-621 2 16.1589 6.56267 13.4684 -3.25982 -7.33208 -24.589
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-624 2 16.269 0.772043 8.73148 -3.87084 4.41009 -12.8197
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-629 2 2.2408 8.27575 18.315 12.5525 5.70225 18.3425
-630 2 2.25296 9.2478 0.88122 -2.81952 5.7616 1.15354
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-636 2 7.0022 16.3747 5.97143 2.95927 2.8361 -5.64101
-637 1 6.55245 12.8624 5.85582 3.66478 4.31955 2.99752
-638 2 6.71899 13.7301 6.24424 -0.933807 5.79026 -3.46681
-639 2 6.12481 12.3549 6.55179 0.263982 -0.200358 2.15574
-640 1 16.7435 12.5401 9.7846 -13.9618 -8.21713 16.7649
-641 2 16.8388 11.8663 9.10427 2.99064 0.578166 -4.74348
-642 2 17.1608 13.3339 9.48085 7.01955 11.3182 -8.14386
-643 1 6.27773 2.82725 2.7475 -16.1332 4.52919 -16.5002
-644 2 6.37029 3.76301 2.48637 6.52487 -6.75351 6.59876
-645 2 5.7241 2.45518 2.0296 8.37538 -0.331655 9.00677
-646 1 10.7419 2.97566 3.2545 -3.93098 2.36946 -8.35386
-647 2 10.3631 3.83794 3.45313 -5.44824 -1.84651 0.91029
-648 2 10.2755 2.65841 2.45654 4.06882 -1.04864 5.83378
-ITEM: TIMESTEP
-90
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80968 6.6261 17.8375 -14.5778 0.995444 8.41947
-2 2 7.95772 6.60642 18.3334 15.3437 1.8775 -14.2431
-3 2 8.74654 5.99095 17.1112 1.57504 -1.57025 6.7209
-4 1 0.142832 8.36014 6.73441 10.0116 -15.4349 27.0014
-5 2 0.232649 8.20449 5.79462 4.11725 -7.32768 -11.6468
-6 2 0.67494 7.65251 7.20998 -18.6261 25.5606 -16.1468
-7 1 8.65703 0.380136 6.98192 16.3005 -1.0776 2.50655
-8 2 9.57515 0.309779 6.66722 -10.0942 0.994659 4.05519
-9 2 8.27212 1.03395 6.395 -6.58679 0.322126 -3.42087
-10 1 6.47941 1.69165 11.7468 2.00503 -21.4393 -6.03474
-11 2 5.9725 2.29393 12.2744 -13.1143 10.2157 7.12378
-12 2 5.89376 0.920881 11.5936 7.71629 6.15291 -2.33076
-13 1 6.9103 5.50063 2.38437 -35.7814 23.4203 2.69428
-14 2 6.20944 5.92743 2.96221 29.3961 -15.7919 -7.47581
-15 2 6.73166 5.94071 1.53167 10.6635 -7.16691 8.95661
-16 1 16.211 10.2361 16.1124 -22.7966 -2.93172 13.0323
-17 2 16.937 10.2632 15.5246 28.6916 5.0146 -15.8412
-18 2 15.9737 11.152 16.3021 -3.36115 -0.429235 -4.16748
-19 1 10.8196 14.9788 2.33309 -6.31813 -9.42536 4.48609
-20 2 10.7437 14.525 3.19227 -2.25161 -0.175376 -6.3843
-21 2 11.168 15.8375 2.56675 6.6431 8.63317 3.56201
-22 1 17.1655 8.21466 10.9616 20.3007 -11.9207 -19.649
-23 2 16.6876 8.89778 11.4174 -14.8371 14.2918 8.905
-24 2 17.9353 8.67496 10.5709 -5.82559 -3.7293 4.59063
-25 1 14.5981 15.9748 16.3536 13.4587 -18.0704 19.8012
-26 2 13.6875 16.2688 16.3636 -10.2246 8.72504 -7.33216
-27 2 14.6733 15.4751 17.2031 2.63957 5.2712 -15.5493
-28 1 12.1292 13.2811 0.580093 14.6523 -12.0599 13.1814
-29 2 11.875 13.3883 18.3092 -10.372 6.98394 -12.7652
-30 2 11.639 13.8901 1.1449 -2.74566 6.59249 -3.74219
-31 1 9.34925 5.48981 3.82539 12.3818 -0.191077 28.8485
-32 2 8.80634 5.44704 4.61652 7.17551 -1.92534 15.5524
-33 2 8.65833 5.42982 3.20736 -26.4153 -0.989629 -43.3837
-34 1 1.57757 3.9189 11.5719 -21.368 33.8782 -18.8992
-35 2 1.50486 4.82423 11.9434 2.77 -7.29772 -4.79385
-36 2 1.95891 3.38097 12.2317 20.2106 -22.0339 29.781
-37 1 2.11583 6.92705 8.12278 -10.2704 -2.23476 -15.4196
-38 2 2.47676 7.42607 8.85663 6.65774 -1.70501 8.2798
-39 2 2.06913 5.99576 8.38149 2.03129 -2.32531 8.57063
-40 1 5.2846 4.43559 7.83749 -11.1092 26.0267 -7.92074
-41 2 5.42959 3.50305 7.74019 3.58921 -20.4287 3.63869
-42 2 4.59753 4.67739 7.1831 9.16507 -0.464339 6.41033
-43 1 3.36483 2.87842 17.4354 -5.48754 -0.0293267 11.8999
-44 2 4.0122 3.13798 16.7945 16.5223 13.9802 -16.1706
-45 2 2.91387 3.69111 17.7275 -1.08839 -5.27878 2.29607
-46 1 7.51128 5.54904 6.16479 9.71808 2.6671 3.00483
-47 2 8.12131 6.08033 6.71556 -9.69992 -1.44216 -4.10694
-48 2 7.04033 4.98631 6.78947 -1.48399 -2.17988 -0.0590646
-49 1 9.79239 7.0023 12.0333 -12.7203 -1.67256 -9.54047
-50 2 10.0574 6.1295 11.7028 -2.54946 7.94968 0.438659
-51 2 9.0334 7.28866 11.4661 15.1177 -5.87574 8.09476
-52 1 14.1269 3.84395 8.13857 -24.8841 12.3935 -19.8999
-53 2 13.4363 4.47719 7.80064 24.2741 -16.3277 6.83338
-54 2 14.3749 4.15432 9.00462 4.04893 6.4318 14.0535
-55 1 4.52686 17.2232 3.85531 -7.09571 -9.71268 16.0786
-56 2 5.35353 17.6803 4.02689 3.89364 6.28665 -2.88462
-57 2 3.96567 17.7155 3.24673 4.45666 4.6431 -9.26961
-58 1 16.1958 16.5107 10.5377 18.4287 -13.9772 -31.1199
-59 2 15.4454 16.6557 11.0933 -16.6117 1.05393 13.9092
-60 2 15.8645 15.9242 9.81336 4.55855 15.7974 16.2758
-61 1 1.967 4.85121 0.0645769 9.40837 -19.0171 0.778776
-62 2 2.73793 5.10942 0.56616 3.15966 4.76786 17.0447
-63 2 1.80075 5.61055 18.1709 -12.801 18.3624 -15.2179
-64 1 11.1737 13.314 16.4367 2.74473 1.78814 5.72217
-65 2 10.7128 12.4641 16.5748 8.32361 2.87799 -7.58216
-66 2 11.8417 13.1969 15.7431 -5.18043 -7.14508 -0.417807
-67 1 10.0458 10.8999 16.8205 33.4394 -5.51473 9.19041
-68 2 10.5428 10.0531 16.9406 -15.1708 22.1127 -3.77119
-69 2 9.12902 10.6892 16.7607 -22.7906 -6.8787 -3.44008
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-601 1 0.984375 7.0735 17.3432 34.0501 -3.91376 2.11413
-602 2 0.125246 6.96907 17.7347 -25.3968 2.18392 3.09576
-603 2 0.950307 7.67775 16.5933 -9.77339 5.8232 -4.41721
-604 1 13.0022 4.84407 15.777 5.081 -10.3329 -5.56354
-605 2 13.7485 4.25418 15.5901 -10.0146 -2.33354 7.04552
-606 2 13.4521 5.67804 15.8535 -1.12386 24.7122 1.66863
-607 1 2.36131 3.40053 5.10919 -9.6311 -14.0051 -9.38531
-608 2 1.85776 3.14724 5.88615 -5.89279 -11.6191 4.05299
-609 2 2.64546 4.27356 5.34111 14.5219 19.3293 2.74972
-610 1 8.16093 10.9198 13.7208 -5.48668 -10.5203 36.1407
-611 2 8.01338 10.5218 14.6488 11.4544 18.6016 -43.3573
-612 2 8.9553 10.5154 13.3405 3.89898 -1.19123 3.66799
-613 1 13.0685 1.50992 13.279 -14.1832 25.7313 -25.8855
-614 2 13.6244 1.50815 12.4613 -6.9447 -4.36872 19.5281
-615 2 12.4297 2.25673 13.1075 20.3356 -25.0236 11.2619
-616 1 6.62047 13.6375 2.07221 -5.18984 1.0977 1.00923
-617 2 6.01355 14.0796 2.67998 -4.17105 4.32933 -3.39809
-618 2 7.10668 13.0566 2.65885 8.90022 -6.51269 2.26225
-619 1 15.8066 6.3469 12.5124 13.7748 11.2213 20.1038
-620 2 16.2844 6.87459 11.8544 0.57451 -1.64399 2.92177
-621 2 16.2805 6.52872 13.3684 -12.0243 -5.9969 -18.7155
-622 1 16.7622 0.649503 9.5351 11.3629 -0.534141 16.2257
-623 2 16.8233 18.3334 9.63984 -7.20854 -2.096 2.62458
-624 2 16.3504 0.825019 8.69009 -8.20455 0.909068 -17.3039
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-626 2 5.37204 11.4355 8.7099 -18.5694 3.37101 8.66714
-627 2 6.52549 10.7898 8.06052 6.85938 7.24602 -7.48704
-628 1 2.80718 8.60686 0.397493 -27.1124 -12.7057 -15.0387
-629 2 2.16203 8.12721 18.4284 20.3601 19.9434 23.0266
-630 2 2.28863 9.2379 0.937046 1.66532 -5.5958 -10.4069
-631 1 10.1061 10.2794 6.574 -2.68384 6.39054 8.98367
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-637 1 6.59004 12.8453 5.92771 5.9232 5.70246 -10.7633
-638 2 6.81648 13.7523 6.14266 -3.08056 9.02497 3.95142
-639 2 6.18071 12.4806 6.71128 -2.95494 -1.85994 5.08984
-640 1 16.7187 12.5557 9.81602 -6.97981 -8.42056 3.44329
-641 2 16.7367 11.9049 9.10465 3.04519 -4.31121 0.702836
-642 2 17.0063 13.3635 9.40922 2.88649 12.8114 -1.84814
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-645 2 5.8765 2.3355 1.98292 3.38351 11.0448 5.4768
-646 1 10.696 2.92954 3.25253 -4.78239 0.546409 -3.48797
-647 2 10.285 3.77274 3.47459 -3.26512 -0.523652 -3.33277
-648 2 10.2907 2.61783 2.41902 1.90367 1.74508 6.25714
-ITEM: TIMESTEP
-100
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.7952 6.55188 17.82 -14.0925 -19.7636 -3.75378
-2 2 7.88023 6.44026 18.1695 19.5523 6.07432 -5.80163
-3 2 8.99571 5.7855 17.2401 -2.64216 11.7935 9.74201
-4 1 0.13387 8.39658 6.71777 11.0686 -17.0219 51.8315
-5 2 0.297964 8.15416 5.82611 3.65759 -8.78146 -34.4276
-6 2 0.663997 7.73523 7.26654 -21.1289 27.238 -19.6589
-7 1 8.71966 0.469223 7.04147 6.63626 1.40123 -3.67752
-8 2 9.62406 0.435013 6.6778 -11.0722 1.83914 2.93454
-9 2 8.2146 0.970711 6.38506 4.19741 -2.20649 2.49068
-10 1 6.44826 1.6863 11.7796 22.1018 -16.0737 -10.0998
-11 2 5.81214 2.23354 12.2013 -20.9633 15.3476 12.0772
-12 2 6.02072 0.836228 11.6256 -4.8988 -3.15305 -3.34718
-13 1 6.89097 5.45035 2.38694 -14.0878 18.1315 0.804401
-14 2 6.23022 6.01625 2.92115 27.2653 -21.4077 -23.7527
-15 2 6.91491 5.77412 1.45583 -9.40281 2.39732 25.4334
-16 1 16.2334 10.2315 16.0664 1.22095 -12.8583 -8.35396
-17 2 17.1105 10.2758 15.679 0.521344 2.88453 0.293596
-18 2 15.9464 11.1361 16.1778 -3.48259 10.2735 3.78324
-19 1 10.8573 15.0007 2.35193 -8.17785 -20.274 -7.01899
-20 2 10.8024 14.5151 3.19219 -3.98998 0.859093 -1.88791
-21 2 11.3201 15.8014 2.5578 8.92048 16.4226 10.3474
-22 1 17.1726 8.21805 11.024 14.0848 -19.0512 -23.2094
-23 2 16.691 8.91369 11.4632 -8.36385 12.6057 9.94503
-24 2 17.8921 8.64427 10.518 -5.71892 -0.131476 8.97419
-25 1 14.5956 15.9799 16.3132 20.7515 -13.8502 3.42179
-26 2 13.7469 16.3872 16.1713 -21.6627 3.23661 7.28294
-27 2 14.5521 15.3865 17.0935 -1.40849 8.21009 -3.21798
-28 1 12.1509 13.2395 0.573493 6.57205 3.5904 2.72349
-29 2 11.837 13.3986 18.3303 -3.80405 -1.74926 -15.723
-30 2 11.7012 13.9105 1.09717 -2.12612 0.929616 9.94365
-31 1 9.32377 5.48511 3.80515 37.2224 0.919853 24.8976
-32 2 8.88878 5.295 4.65312 -11.8166 2.00864 -7.28102
-33 2 8.70235 5.44743 3.10202 -35.0307 -2.6733 -15.0358
-34 1 1.53449 3.88906 11.5762 -21.4592 42.8438 -26.3691
-35 2 1.39761 4.77552 11.9865 7.05639 -9.88004 -9.22537
-36 2 1.89707 3.34621 12.2331 21.1403 -27.4328 37.6181
-37 1 2.11621 6.94729 8.0812 -5.52003 -16.2776 -1.04121
-38 2 2.5746 7.45442 8.7366 8.45236 15.6822 11.2536
-39 2 2.08388 6.07661 8.50513 -4.57751 -6.44388 -7.47435
-40 1 5.24695 4.43578 7.8028 -6.30612 26.2857 -2.69952
-41 2 5.36677 3.49844 7.65426 0.215716 -12.5366 -1.65761
-42 2 4.56392 4.76953 7.18377 10.1949 -9.65667 2.91339
-43 1 3.43524 2.88686 17.4376 -21.7675 5.87472 14.6558
-44 2 3.90981 3.17382 16.6701 17.8952 10.4272 -14.0542
-45 2 2.87759 3.6541 17.6984 8.18662 -9.04753 2.1829
-46 1 7.55778 5.57378 6.15352 3.99821 9.40639 19.9011
-47 2 8.12518 6.20749 6.66299 -12.9927 -14.0765 -9.88952
-48 2 6.98227 5.15891 6.82729 7.75312 -1.10557 -10.9113
-49 1 9.77611 7.00478 12.0482 -6.90333 -2.64414 -8.04886
-50 2 10.0224 6.11753 11.7611 0.642082 2.81741 -0.891425
-51 2 9.0843 7.2891 11.4183 2.80801 -0.947675 5.79882
-52 1 14.1423 3.90191 8.16294 -23.6925 4.35767 -24.2753
-53 2 13.5235 4.53411 7.72337 18.2577 -11.8103 7.89417
-54 2 14.4024 4.31063 8.97869 6.95814 7.70003 16.5888
-55 1 4.54437 17.2359 3.8519 4.03565 10.1791 3.31349
-56 2 5.34213 17.7268 4.08304 4.36901 -6.62302 -0.267376
-57 2 4.17051 17.7127 3.09453 -6.96766 -2.87365 4.53203
-58 1 16.1339 16.4921 10.5971 24.4543 -12.0388 -34.7313
-59 2 15.4578 16.6815 11.2098 -23.1752 5.77424 26.3474
-60 2 15.6745 15.9439 9.92709 9.81353 9.26167 7.23238
-61 1 1.98282 4.87023 -0.0102057 11.328 -31.2723 15.691
-62 2 2.56866 5.25094 0.666382 -3.10152 5.14206 -1.69339
-63 2 1.65849 5.5885 18.1127 -8.58794 22.0564 -11.6074
-64 1 11.0975 13.3336 16.4568 21.334 -26.4555 -13.6253
-65 2 10.7319 12.43 16.5661 -7.83355 14.7592 4.38577
-66 2 11.7328 13.1734 15.7328 -3.59268 8.82171 6.12988
-67 1 9.983 10.9188 16.8195 21.8027 -17.9597 14.5818
-68 2 10.5015 10.1139 17.0687 -12.258 16.9146 -11.8156
-69 2 9.08607 10.6082 16.6912 -8.94921 1.38614 -3.26281
-70 1 11.9148 17.5563 13.4787 -11.9158 -12.5975 -1.23623
-71 2 12.5676 17.2101 12.8515 -0.0246338 2.67811 4.16536
-72 2 12.0003 18.5089 13.4756 8.75914 10.3848 -3.31648
-73 1 6.43245 9.54572 12.2957 1.63429 -3.34072 -14.2423
-74 2 7.08046 9.15867 11.6656 -10.0512 7.63496 6.98562
-75 2 6.90317 10.1892 12.8448 2.76093 -9.73394 -7.4892
-76 1 16.2985 12.7819 2.78073 -6.76278 9.02259 -0.251856
-77 2 17.1507 13.1937 2.56739 -3.11425 -2.92719 1.79117
-78 2 15.6658 13.5347 2.78258 7.1706 -12.5209 -0.796151
-79 1 0.705375 12.7757 5.80641 -31.4327 0.785322 -26.0818
-80 2 0.964058 12.7408 4.86595 9.86444 -3.28161 8.94612
-81 2 18.3663 12.6813 5.72517 19.7421 -2.33124 11.5636
-82 1 5.30386 16.3127 18.466 5.80758 -1.43031 -6.37222
-83 2 5.80257 15.6526 17.9366 -5.42534 13.184 13.7491
-84 2 5.92544 16.7092 0.45256 -3.43112 -6.46136 -2.11967
-85 1 0.781035 7.63768 4.09742 11.023 -5.93732 13.9838
-86 2 0.258202 7.96457 3.37539 -14.755 3.95315 -10.1558
-87 2 1.66078 7.97253 3.8829 3.26007 -0.00880383 4.41534
-88 1 3.24417 9.16605 6.56429 -20.4701 -14.3326 2.83801
-89 2 3.57159 8.65908 7.31953 1.49107 7.58135 -6.52778
-90 2 2.30098 8.88971 6.4655 20.5558 12.7829 2.43715
-91 1 7.26627 10.4004 16.2591 -15.7562 -6.32656 27.9079
-92 2 6.82075 11.2368 16.4586 5.73239 -2.42146 -6.93429
-93 2 6.93167 9.82605 16.9811 6.22417 8.86745 -10.8084
-94 1 10.9892 0.849679 5.07849 4.12027 -5.76689 -13.93
-95 2 11.0513 1.64213 4.53259 0.725375 9.02843 9.39609
-96 2 10.6504 0.238952 4.4041 -0.868918 -3.08012 11.6628
-97 1 4.18223 2.98976 13.1617 1.80285 -9.79496 -4.9743
-98 2 4.46754 3.28562 14.0477 -4.0491 -7.36491 -7.89898
-99 2 4.03841 2.01285 13.1683 3.67857 16.3758 11.7633
-100 1 8.4888 10.2856 1.85141 10.3375 -10.6918 -8.28538
-101 2 8.43451 10.9691 2.52904 -3.58901 -0.686288 7.94652
-102 2 8.82874 9.48425 2.29142 -6.1923 10.8646 1.43904
-103 1 10.2336 1.64305 15.4458 -13.2429 9.10796 4.38269
-104 2 11.1732 1.63861 15.572 16.9305 -2.55664 -1.17381
-105 2 10.0536 2.05804 14.5895 6.55462 -3.46994 -1.37038
-106 1 2.58993 12.7242 7.97336 -7.23425 -8.94691 3.8681
-107 2 3.01571 13.5704 7.82234 5.57764 5.06786 -6.45979
-108 2 1.98486 12.5774 7.23174 0.806159 4.05811 0.362671
-109 1 3.90685 11.8307 5.02738 -19.955 -7.05304 -0.3571
-110 2 3.70751 11.1281 5.68153 3.09094 12.242 -8.4391
-111 2 3.06715 12.0092 4.53628 19.8771 -7.15241 7.2697
-112 1 6.7679 14.5791 16.9276 2.77817 -6.983 11.0716
-113 2 7.71708 14.7379 16.9268 0.980214 1.28706 0.809355
-114 2 6.44853 14.8723 16.076 -0.709014 -5.22289 -12.1565
-115 1 14.1752 14.508 3.1348 7.33594 -12.7834 -7.22412
-116 2 13.6105 15.2801 3.10139 -3.55206 9.35654 4.80996
-117 2 13.7682 13.8754 3.73922 -4.33905 3.15851 6.00261
-118 1 8.77346 18.0937 16.1268 -49.3086 -19.2657 7.09896
-119 2 9.29148 17.2891 16.2682 10.0054 9.31596 -1.94744
-120 2 9.22615 0.228463 15.833 27.8858 8.66202 -5.29688
-121 1 4.63977 1.75161 4.89947 12.6555 12.3233 -26.7382
-122 2 3.82082 2.25711 4.97207 0.159842 -3.07614 2.23584
-123 2 5.05477 2.09313 4.05862 -7.26402 -10.6651 28.8422
-124 1 15.0293 12.6717 16.5117 -23.31 -0.861404 35.6256
-125 2 14.4426 12.7177 17.3057 24.815 2.28331 -11.4604
-126 2 14.393 12.496 15.8301 -9.60755 -0.359254 -28.8722
-127 1 15.7282 18.4115 16.8424 17.2085 30.6847 -2.58542
-128 2 16.585 18.5255 17.3163 -17.0651 -10.3906 -2.34083
-129 2 15.5073 17.4884 16.7844 1.64687 -19.4864 2.05956
-130 1 1.3653 1.32145 16.674 4.57571 12.7751 22.4809
-131 2 2.22966 1.72757 16.8986 -13.3853 -7.67206 -8.47788
-132 2 0.843747 1.53379 17.4789 2.23908 -6.3926 -16.4011
-133 1 18.2502 4.28823 15.9426 5.59379 -7.24598 -18.3859
-134 2 17.8025 3.49471 15.6029 3.53909 11.4984 4.55434
-135 2 0.380345 4.42598 15.3659 -10.3938 -1.91133 11.4
-136 1 12.0179 17.0993 16.1449 -24.7595 -29.8482 27.6473
-137 2 11.2904 16.5264 16.5371 30.7476 29.6052 -3.96723
-138 2 11.7854 17.0696 15.2267 4.30162 8.23296 -25.5613
-139 1 16.0455 2.77586 18.2041 10.6955 -6.31261 -1.53201
-140 2 15.9135 3.65525 18.5895 -10.0784 -5.09061 -10.2232
-141 2 15.7148 2.7749 17.2908 -2.70848 4.2718 2.75475
-142 1 6.57887 13.7167 10.0128 0.388305 24.4332 24.1101
-143 2 6.2636 13.3347 10.8463 6.37938 -3.40375 -0.55213
-144 2 6.43171 13.0818 9.3305 3.17506 -19.669 -12.997
-145 1 10.1062 18.565 2.71626 12.0596 2.32822 -17.6158
-146 2 10.7563 0.294125 2.0815 -9.9929 -7.47975 8.60443
-147 2 9.2984 18.4331 2.20633 -1.12272 -0.999648 5.59115
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-149 2 2.16339 17.7471 5.9649 14.558 -0.242179 -11.811
-150 2 3.6505 17.6877 5.42436 -8.00238 0.252249 -9.63341
-151 1 12.5899 16.7797 7.85568 11.434 -9.28582 -14.859
-152 2 11.8995 16.1049 7.73478 -4.76829 8.38316 1.604
-153 2 12.3367 17.3735 8.55676 -7.89443 8.69289 16.0625
-154 1 14.8958 15.3252 8.42405 -10.9907 16.0866 -10.412
-155 2 14.2257 15.9607 8.05927 9.60746 -16.915 15.6813
-156 2 15.568 15.2992 7.73812 1.83068 -0.846784 -8.90808
-157 1 17.9236 18.2959 0.16927 -20.6229 -20.5305 -14.2597
-158 2 18.7101 17.7336 18.8116 8.98564 4.8691 -3.01699
-159 2 18.0908 0.428516 0.675884 12.0916 17.8267 11.1415
-160 1 0.800533 10.4853 1.48213 -15.9305 -52.1134 32.1201
-161 2 0.0210499 9.87138 1.72712 35.348 27.3948 -12.4938
-162 2 0.488783 11.092 0.839839 -12.4886 25.7711 -24.5144
-163 1 1.85398 12.3107 3.26054 -2.39029 3.71051 2.5874
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-166 1 0.726068 17.2941 4.97534 23.1964 8.93599 -27.6283
-167 2 -0.00504426 17.9045 4.96895 -11.3657 3.83105 9.40925
-168 2 0.6848 16.6356 5.64734 -16.8394 -17.6158 22.5419
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-171 2 0.222638 0.493139 9.00427 -6.20505 -6.29115 6.11619
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-173 2 16.9941 2.74318 12.5312 -5.60486 -9.11594 12.8952
-174 2 16.5475 1.52939 13.4414 -4.39811 -15.2301 -8.28386
-175 1 2.68823 16.0572 12.0971 4.35106 -7.5731 1.60029
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-177 2 3.25289 15.7623 11.3532 -3.53001 -2.50035 7.7005
-178 1 16.365 15.3972 6.07793 1.10786 -2.726 6.22736
-179 2 17.2616 15.5854 6.39959 0.338369 -3.43469 -2.74975
-180 2 16.1217 16.1306 5.49548 2.77772 2.55878 -2.13745
-181 1 5.71885 5.23685 11.7571 -1.38587 -22.0348 -7.59079
-182 2 5.34065 5.94353 12.2818 1.95161 11.9795 4.35233
-183 2 5.13977 4.47517 11.9216 1.17844 4.76848 -1.31072
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-187 1 16.4241 16.5209 1.77175 11.7834 22.2537 -31.9797
-188 2 16.1353 16.901 2.59837 -3.82757 4.70614 16.3909
-189 2 16.7243 17.3043 1.2165 -7.10171 -29.7856 17.5505
-190 1 0.166785 4.90105 4.02875 -9.807 6.14851 -6.2016
-191 2 0.490919 5.80972 4.19933 1.47178 -10.2493 -2.87817
-192 2 0.85797 4.25703 4.16889 13.481 4.94217 6.1798
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-194 2 2.79081 14.8128 16.074 0.0767364 3.70074 1.09557
-195 2 2.55949 15.9866 15.0864 -8.26758 5.41964 7.36053
-196 1 1.08589 14.7081 9.5149 24.8711 -1.95174 9.92838
-197 2 2.02655 14.926 9.73253 -22.6422 -7.57261 -8.5802
-198 2 0.981604 13.769 9.74603 1.17561 7.47496 0.770389
-199 1 13.5787 16.5188 11.5692 -12.2314 13.2219 -8.78769
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-201 2 12.9892 15.7954 11.3146 2.83531 -7.80051 -5.41791
-202 1 4.81777 1.55092 0.678258 -26.6156 -3.92273 4.29753
-203 2 4.35705 2.21925 0.160828 3.99581 1.83661 -5.90848
-204 2 4.05187 1.04139 1.04246 22.8613 -3.7169 0.169547
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-207 2 1.79005 17.7987 12.209 7.72027 -7.46968 0.191542
-208 1 11.4358 10.1471 4.23265 -10.894 -3.87129 -8.35951
-209 2 11.2613 10.4034 3.31126 9.28636 4.56211 3.82985
-210 2 12.3915 10.0236 4.32197 -4.85978 3.43988 -0.432274
-211 1 8.20336 12.1359 3.88849 -13.0458 16.1374 35.7669
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diff --git a/examples/amoeba/dump.water_box.amoeba.32 b/examples/amoeba/dump.water_box.amoeba.32
deleted file mode 100644
index 9019401850..0000000000
--- a/examples/amoeba/dump.water_box.amoeba.32
+++ /dev/null
@@ -1,7227 +0,0 @@
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-619 1 15.9206 6.61444 12.7992 -24.6515 -28.5257 0.353752
-620 2 16.3106 7.25195 12.2393 18.8127 19.5603 -18.6955
-621 2 16.4213 6.59661 13.608 8.17022 1.84551 14.3752
-622 1 16.8298 0.712824 9.59482 4.92561 -19.6459 1.56363
-623 2 16.8791 18.3713 9.72616 -6.7933 22.7031 -2.37673
-624 2 16.5452 0.8605 8.67269 -3.47063 -2.57745 5.28583
-625 1 6.14624 11.7631 8.37671 0.810232 -55.5778 6.71556
-626 2 5.32447 11.4591 8.84151 13.2611 12.3623 -11.7456
-627 2 6.64226 10.8931 8.20176 -18.8432 36.5086 0.169281
-628 1 2.88754 8.61261 0.453821 16.629 -12.4076 -25.9584
-629 2 2.45212 8.04764 18.3917 -7.9132 30.8844 23.5565
-630 2 2.34875 9.28564 0.895642 -16.9187 -4.58083 -11.1609
-631 1 10.1674 10.4623 6.50123 2.03347 0.962837 -14.0367
-632 2 10.6087 9.69731 6.89122 -0.033473 -1.16532 5.68604
-633 2 10.4694 10.4636 5.56932 -4.02396 0.831062 14.2442
-634 1 6.7142 15.6951 6.55167 21.2433 7.58031 13.0519
-635 2 7.14328 16.1838 7.27089 -7.64643 -7.38759 2.93585
-636 2 7.21237 16.006 5.79102 -10.2318 7.90387 -13.7372
-637 1 6.445 13.1807 5.57797 -4.95716 -23.6388 -1.26087
-638 2 6.7301 13.9465 6.07331 -1.77634 9.04977 6.94523
-639 2 6.09943 12.5433 6.22286 1.34041 6.33507 -0.553394
-640 1 16.8242 12.5629 9.83758 4.06472 -20.7324 4.78658
-641 2 16.9985 11.8651 9.16533 -5.27225 15.8277 3.76725
-642 2 16.5644 13.3844 9.42716 1.03985 5.07871 -11.9
-643 1 6.03738 2.95058 2.86354 -7.03855 -25.5492 -1.19629
-644 2 6.40977 3.757 2.57075 15.9289 34.7492 -4.17594
-645 2 5.57703 2.61747 2.09059 -4.9021 -9.32473 -6.53819
-646 1 10.9114 3.33767 3.30112 5.22699 -4.50477 6.26496
-647 2 10.297 4.02722 3.58926 -1.95634 -6.20434 -4.73409
-648 2 10.5127 2.84524 2.57795 -5.80356 2.60284 -4.41077
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.68613 7.08001 17.9478 -7.01358 -5.91592 2.73538
-2 2 7.77987 6.83016 18.2266 16.0785 4.58355 -9.56375
-3 2 8.81561 6.77572 17.042 -2.60158 -2.67368 4.89818
-4 1 18.5411 8.25019 6.8397 -3.31911 20.0829 53.2463
-5 2 0.132112 7.95881 5.98338 15.0803 -17.7916 -37.9407
-6 2 0.419079 7.77779 7.52768 -3.57438 0.834533 -17.4022
-7 1 8.38502 18.5543 6.8162 17.8503 9.74549 -0.663478
-8 2 9.33656 0.12202 6.71165 -15.3958 -3.25669 1.14423
-9 2 7.91896 0.595612 6.31609 0.0971505 0.0480551 2.20998
-10 1 6.59239 1.84347 11.7106 33.6248 -3.3918 -11.5419
-11 2 5.88602 2.36507 12.0365 -24.0057 14.4643 13.3031
-12 2 6.19621 1.03555 11.4016 -9.54455 -15.1367 -3.43817
-13 1 7.13469 5.75647 2.33282 -16.0707 1.2807 18.6339
-14 2 6.47472 6.10605 3.02238 22.3175 -2.25238 -34.2201
-15 2 7.09016 6.23688 1.47486 -10.0175 -2.52095 21.7818
-16 1 16.2156 10.1493 16.1334 -27.9935 4.46583 14.8083
-17 2 17.0011 10.2168 15.6173 19.2784 7.57164 -10.1711
-18 2 15.8457 11.0427 16.2776 9.29404 -6.61316 -4.9073
-19 1 10.6069 15.0238 2.30809 -6.31705 -20.7544 -7.43742
-20 2 10.5597 14.4327 3.07214 -0.102442 0.508968 4.74876
-21 2 11.0526 15.7982 2.62807 10.1844 15.1967 6.36644
-22 1 17.1594 8.2489 10.3903 7.52685 0.546464 5.9579
-23 2 16.5819 8.79937 10.9325 -0.0424193 4.91704 3.34034
-24 2 17.9857 8.74574 10.257 -6.36369 -4.03495 0.916497
-25 1 14.8922 15.8683 16.3299 23.5339 -10.8154 7.03311
-26 2 14.0097 16.1903 16.2206 -28.4756 7.26009 1.81472
-27 2 14.9055 15.3621 17.1614 -4.45807 1.9077 -0.883551
-28 1 12.1657 13.3863 0.41518 7.67499 -13.0963 13.9948
-29 2 12.1102 13.7181 18.1579 -7.06431 5.66946 -3.72811
-30 2 11.6673 13.9211 1.04936 -4.85696 8.50836 -7.81927
-31 1 9.27628 5.36844 4.05123 -34.192 4.59602 9.65195
-32 2 8.65917 5.24858 4.84371 24.3198 3.71877 -28.2857
-33 2 8.65376 5.51218 3.29446 11.8948 -3.58803 14.2972
-34 1 1.82985 4.27304 11.6494 -12.5424 24.0017 -6.14821
-35 2 1.72713 5.22025 11.9335 1.67264 -20.3932 -8.37626
-36 2 2.38183 3.84857 12.2925 10.2742 -10.1374 14.5925
-37 1 1.96666 6.8371 8.3675 -1.07206 -9.37897 -7.64517
-38 2 2.48137 7.16021 9.09528 7.6819 14.0614 11.7347
-39 2 1.91994 5.89719 8.57067 -2.65468 -6.85216 -5.3032
-40 1 5.40566 4.39875 7.93795 -15.0212 -10.7202 -17.6012
-41 2 5.47911 3.43644 7.82861 5.00513 7.47325 10.3929
-42 2 4.74947 4.60653 7.2496 8.53973 6.88839 10.8311
-43 1 3.24286 2.9209 17.5475 -3.50993 31.6723 15.8788
-44 2 3.91538 3.33593 16.9792 1.14815 -4.85754 -1.50754
-45 2 2.90196 3.68515 18.1088 4.46159 -27.603 -16.229
-46 1 7.46543 5.27113 6.11173 -0.267366 -14.8618 42.036
-47 2 7.89952 5.61794 6.92737 -2.28349 10.3868 -28.0837
-48 2 7.00366 4.5014 6.50229 0.780861 12.0869 -17.1147
-49 1 9.7753 7.01959 11.9799 12.4421 -0.327694 33.7281
-50 2 10.3285 6.37932 11.5448 5.34489 -7.46932 -11.0014
-51 2 9.14168 7.33293 11.3548 -18.5265 5.10994 -23.2436
-52 1 14.1114 3.54906 8.03925 -21.2079 2.70274 -24.764
-53 2 13.5379 4.24737 7.67406 9.42135 -8.95765 0.532077
-54 2 14.4057 3.90023 8.85862 11.8721 11.0917 26.6467
-55 1 4.80077 17.263 4.02669 -14.2573 4.92943 -10.2324
-56 2 5.55275 17.8868 4.11075 -15.7048 -9.31229 -6.31173
-57 2 4.21849 17.485 3.25536 16.798 3.03083 13.1086
-58 1 16.5008 16.6241 10.052 9.35033 0.377019 -20.0251
-59 2 16.0742 16.3966 10.8515 -13.0635 -0.25069 32.9814
-60 2 15.9476 16.1716 9.40786 2.84148 0.00630379 -7.36632
-61 1 1.95698 4.92664 0.48601 10.6785 6.17321 -0.923017
-62 2 2.54546 5.28332 1.19783 -10.1544 -3.94981 -19.1082
-63 2 1.86706 5.64777 18.4726 -0.259245 -4.73099 10.3692
-64 1 11.8035 13.3621 16.2801 -12.0315 -31.2076 -16.8087
-65 2 11.3006 12.5351 16.4295 -1.37085 13.2186 10.8936
-66 2 12.2283 13.1244 15.4353 5.36339 15.8055 8.10642
-67 1 10.1086 11.0623 16.95 16.2363 -23.6439 1.11167
-68 2 10.572 10.1938 17.105 -14.3776 22.5927 -6.24497
-69 2 9.21542 10.8357 16.6616 -0.160324 -0.0991661 2.29857
-70 1 11.7231 17.5369 13.4667 -11.0418 -25.624 2.08744
-71 2 12.2825 16.9797 12.896 1.06573 10.1819 1.6514
-72 2 12.0497 18.4302 13.3866 8.679 12.3703 -3.21063
-73 1 6.34404 9.31427 12.2267 -10.7289 -25.2447 -16.4149
-74 2 6.95388 8.98312 11.5319 -2.39052 10.1346 10.7157
-75 2 6.76108 10.0063 12.722 17.2241 14.9443 4.4156
-76 1 16.2191 12.7237 2.7003 -6.42998 -13.8373 4.3175
-77 2 16.9936 13.1939 2.44509 26.0904 7.71252 -7.79508
-78 2 15.5637 13.4111 2.72948 -20.2851 11.8065 3.04981
-79 1 0.635855 12.5646 5.86231 -29.6975 10.9384 -12.0161
-80 2 0.906184 12.4779 4.92975 2.15237 -1.21985 12.1118
-81 2 18.3245 12.8391 5.75844 29.6273 -11.2198 7.31028
-82 1 5.19222 16.3868 18.4948 24.5889 -0.529385 -6.85369
-83 2 5.88953 15.8781 18.0466 -13.534 -2.69513 -2.10794
-84 2 5.71609 16.8872 0.480999 -10.5805 4.6302 6.45748
-85 1 0.515864 7.62939 4.0653 41.0474 19.9956 -23.6294
-86 2 18.5677 8.05158 3.40199 9.2753 -7.28591 11.0746
-87 2 1.47269 7.84683 3.73678 -46.4137 -9.00167 19.6367
-88 1 3.14217 8.89553 6.52533 -39.0459 6.50689 -6.5056
-89 2 3.57285 8.63007 7.33767 0.0694837 -1.26665 5.56399
-90 2 2.14756 8.93745 6.67407 38.5311 -3.64433 -0.906695
-91 1 7.31414 10.3036 16.1763 -22.1518 3.21861 21.8391
-92 2 6.53268 10.4772 15.6415 8.43374 -0.0418936 -5.11234
-93 2 6.92709 10.2964 17.0866 13.3044 -2.27208 -10.5118
-94 1 11.1096 1.06093 5.00144 -6.80657 -2.48033 -19.8934
-95 2 11.1672 1.90146 4.5306 6.84499 7.0717 9.43568
-96 2 10.7236 0.515071 4.29558 2.64862 -9.02148 12.7331
-97 1 4.44354 2.70015 13.2121 -7.85281 -5.62302 -11.5877
-98 2 4.59136 3.20795 14.0303 0.103412 -15.4758 0.294405
-99 2 4.3686 1.71349 13.3622 2.85998 26.6352 12.1157
-100 1 8.41457 10.0307 1.78829 1.66015 -12.4273 17.1623
-101 2 8.40835 10.6665 2.53096 -1.47245 -0.417386 -5.09881
-102 2 8.60407 9.1525 2.20287 -3.10051 22.5249 -10.5265
-103 1 10.5229 1.75436 15.5533 -10.8574 -2.31 -4.36647
-104 2 11.4367 1.69676 15.8141 13.1269 -3.82494 7.61076
-105 2 10.5487 1.84704 14.5957 -9.26118 2.80358 -1.94415
-106 1 2.76968 12.9399 7.75003 -7.62511 -10.5749 7.18171
-107 2 3.32023 13.5874 7.29614 -2.30989 2.01815 -3.81018
-108 2 2.03946 12.7099 7.15165 5.79412 3.19458 -2.23462
-109 1 3.64251 11.6901 5.3273 -16.0178 -10.9709 -3.95767
-110 2 3.35804 11.041 6.0007 8.31372 10.277 -11.7948
-111 2 2.86611 11.8409 4.75105 13.6859 -0.281218 5.78901
-112 1 6.88155 14.4797 16.8524 -8.387 2.95998 -0.938339
-113 2 7.57426 13.8507 16.6622 5.60788 -2.76391 3.60002
-114 2 6.54738 14.7428 15.9834 -3.14908 -1.19839 3.78249
-115 1 14.1759 14.5423 3.40785 14.1775 -0.803279 -11.9449
-116 2 13.6583 15.316 3.2037 -5.78511 13.0134 -4.56688
-117 2 13.7723 14.1777 4.18517 -7.95121 -12.1195 11.7606
-118 1 8.26975 18.1784 16.0718 57.0984 -9.85256 5.13508
-119 2 8.90468 17.4721 16.3223 -30.0265 -6.05197 -2.08742
-120 2 8.93252 0.246004 16.0158 -21.102 13.2242 -8.22396
-121 1 4.73201 1.6168 4.90814 8.59128 29.3629 -19.7592
-122 2 3.91099 2.13549 5.04668 12.4977 -9.17326 -4.88478
-123 2 5.26431 2.14928 4.23236 -22.3039 -21.7635 28.9569
-124 1 15.1182 12.8405 16.4381 19.169 -3.61406 36.631
-125 2 14.6612 12.9963 17.2965 -1.87916 -0.605635 -21.6052
-126 2 14.5331 12.7051 15.7087 -30.2626 -2.71441 -16.8094
-127 1 15.786 18.3864 16.793 25.1295 13.8681 33.7963
-128 2 16.4578 18.6099 17.5315 -31.6416 -14.5347 -31.3905
-129 2 15.6162 17.4305 16.8164 1.02724 4.80811 3.46398
-130 1 1.14089 1.13731 16.5539 1.05247 19.7088 19.8175
-131 2 1.92337 1.60495 16.9036 -3.97271 -4.80748 -10.3705
-132 2 0.461096 1.48073 17.164 6.66439 -11.1518 -10.5802
-133 1 18.0862 4.58432 15.8734 11.1688 -12.2484 -2.69667
-134 2 18.5694 3.95442 15.2994 -8.21946 11.4291 8.6944
-135 2 18.5872 4.69164 16.6898 0.203498 -2.64567 -2.95902
-136 1 12.2303 16.9505 16.1288 -38.2728 -13.2591 26.8237
-137 2 11.3888 16.5791 16.5378 36.1694 7.82178 -3.50336
-138 2 11.9114 17.1502 15.2549 6.78701 5.10115 -22.4581
-139 1 15.8814 2.54765 17.9709 5.97775 7.55467 -0.319093
-140 2 15.7733 3.43717 18.3784 -1.8513 -17.3861 -11.5789
-141 2 15.6471 2.5946 17.0126 2.53833 6.86428 19.1803
-142 1 6.70799 13.8021 10.253 -1.58408 1.43394 8.76454
-143 2 6.59288 13.5189 11.1728 1.36627 8.87991 1.27306
-144 2 6.58321 12.9942 9.75946 1.30239 -6.02422 -13.3165
-145 1 10.1413 18.2148 2.80353 9.44086 30.3012 -19.3156
-146 2 10.2266 0.305071 2.14691 0.267733 -14.8877 14.3982
-147 2 9.27777 17.8669 2.60695 -13.096 -6.5965 0.845742
-148 1 2.97176 17.7529 6.06326 -6.30899 -0.645097 35.0899
-149 2 2.08427 17.6133 5.69483 9.57331 2.68214 -12.771
-150 2 3.63239 17.8017 5.37586 1.28926 -2.69105 -18.2517
-151 1 12.5668 16.9974 7.96757 -20.2971 -18.5655 21.3419
-152 2 11.8856 16.2971 7.95074 9.26888 3.31932 -10.856
-153 2 12.3344 17.4798 8.78306 11.437 7.92329 -7.28752
-154 1 14.8861 15.2795 8.28974 -15.7554 0.3814 10.2226
-155 2 14.0374 15.7294 8.25106 -5.80199 2.88483 11.5438
-156 2 15.1981 15.4683 7.42207 26.2963 -2.4275 -26.3232
-157 1 17.5473 18.3112 0.374559 -18.2134 -6.45531 -4.6775
-158 2 18.2634 17.761 0.12213 22.8374 -25.4457 -15.3465
-159 2 17.9951 0.303427 0.894204 5.3706 29.2695 18.8411
-160 1 0.910079 10.3754 1.4141 -19.386 -45.7403 28.0244
-161 2 0.0926857 9.86966 1.69283 27.9138 11.9581 -5.7438
-162 2 0.554372 11.07 0.90565 -10.4877 37.4892 -28.5805
-163 1 1.56425 12.1843 3.32385 10.4497 17.8757 14.7846
-164 2 1.39557 11.5297 2.67534 -6.58566 -33.3087 -13.0061
-165 2 1.62643 12.9551 2.76927 3.66066 18.4363 0.784965
-166 1 0.55148 17.2559 4.87768 14.7947 16.704 -22.83
-167 2 -0.0171494 17.9122 5.24737 -12.9669 22.3753 -0.718336
-168 2 0.416337 16.5086 5.40997 -1.38762 -39.6682 22.4532
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-171 2 0.213465 0.701839 9.27091 -15.6194 -8.53979 4.03703
-172 1 16.7947 2.33154 13.2859 2.87858 8.18604 -25.1476
-173 2 17.0129 2.55787 12.3417 -6.42954 -5.0835 25.2497
-174 2 16.4749 1.41822 13.3005 0.0523867 -3.46078 1.59731
-175 1 2.46566 15.827 12.1934 26.7468 -10.5365 13.2985
-176 2 2.93451 15.5288 13.0073 -9.90545 6.65681 -19.023
-177 2 2.95128 15.4495 11.4346 -3.9234 5.36807 1.6728
-178 1 16.4371 15.5461 5.94503 -4.66267 19.6238 -8.97399
-179 2 17.3612 15.5093 6.28134 -9.63254 6.93473 -7.38316
-180 2 16.3109 16.2991 5.29174 10.2179 -16.1602 20.4085
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-182 2 5.51366 5.87933 12.041 -2.35542 15.5447 8.97079
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-185 2 14.7624 4.52384 1.55825 21.1304 12.2284 -22.5635
-186 2 14.5125 5.05103 18.7394 0.751055 2.39009 4.23042
-187 1 16.343 16.2984 2.11648 10.3227 5.9227 -27.7144
-188 2 16.0112 16.8052 2.83865 -11.2354 10.0489 28.078
-189 2 16.6417 17.0002 1.51324 -1.84363 -9.29214 0.277829
-190 1 0.300695 4.8777 3.79796 -11.7144 38.8206 3.66766
-191 2 0.319109 5.88664 3.94702 6.24107 -45.2605 -6.61048
-192 2 1.15751 4.50056 4.01017 2.49534 2.82459 2.96224
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-194 2 2.98085 14.609 15.9661 -8.47597 15.0336 -19.5599
-195 2 2.47925 15.8529 15.1074 -0.728265 -0.613609 8.13891
-196 1 1.11951 14.5697 9.5576 17.0302 46.4745 -20.2694
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-198 2 0.805573 13.7616 9.91809 5.52927 -28.6811 10.8766
-199 1 13.6617 16.6633 11.5459 -10.7506 10.3565 -21.4971
-200 2 13.3218 17.4276 11.0158 5.92664 -14.8533 17.3679
-201 2 13.3915 15.8986 11.0154 -3.11899 -0.859159 7.39997
-202 1 4.73366 1.47986 0.719369 -25.3145 -4.02421 3.51446
-203 2 4.15092 1.98399 0.125941 8.58395 1.79335 0.854136
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-208 1 11.5469 10.1058 4.11116 26.1716 14.4711 -26.2735
-209 2 11.5284 10.5631 3.21886 -3.69376 -13.1884 23.9867
-210 2 12.5118 10.0773 4.36205 -26.1062 -0.534026 -7.20275
-211 1 8.37237 12.1712 3.75254 -13.3709 24.5961 46.1376
-212 2 9.17249 12.5936 4.11701 3.41223 -8.92861 -19.033
-213 2 7.75234 12.4533 4.48752 5.20668 -18.7884 -32.053
-214 1 14.3233 4.03204 3.29282 11.0049 6.10018 19.4579
-215 2 14.9517 4.19348 4.04461 -8.72763 -4.53117 -18.7735
-216 2 13.4979 4.46304 3.56838 3.12416 -1.49393 -3.31976
-217 1 5.58139 1.77074 7.50691 -36.613 -47.7339 30.604
-218 2 4.96189 1.1025 8.02564 35.7201 38.4984 -27.3817
-219 2 5.38779 1.57566 6.57729 1.13697 3.96791 -6.02851
-220 1 17.9042 1.1171 4.88471 6.84957 17.1887 -7.45832
-221 2 18.4571 1.56865 4.21188 -4.6905 -14.0516 5.22121
-222 2 17.737 1.81424 5.53024 -1.96776 -6.02251 3.4729
-223 1 6.82733 9.39684 4.48845 1.87187 -0.890058 -10.0607
-224 2 6.84716 9.53076 5.42818 -7.08772 5.76802 18.8049
-225 2 7.72364 9.08838 4.32443 4.93667 -1.85919 -9.57362
-226 1 2.70107 14.964 1.9632 9.79064 -8.50271 -23.1477
-227 2 3.33865 14.7342 2.63816 0.0868029 -0.794049 11.9475
-228 2 3.17782 14.7454 1.13419 -13.4 8.87294 12.5953
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-498 2 17.375 4.39451 4.72672 17.8313 -3.46111 1.89189
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-519 2 8.05034 12.5239 7.91838 26.5695 6.53823 20.3475
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-538 1 3.23128 8.35577 3.63883 6.10249 8.71431 60.2633
-539 2 3.54401 9.08838 3.13137 7.96401 15.5303 -21.3649
-540 2 3.46232 8.64756 4.58519 -13.4978 -19.9669 -35.5279
-541 1 5.63324 7.19832 8.5125 -13.133 -10.0414 6.96154
-542 2 5.51092 6.25688 8.34615 12.8941 -5.44374 -4.51219
-543 2 4.92213 7.36133 9.14092 2.83191 13.4678 4.26874
-544 1 14.878 1.27944 2.0109 -7.35803 -30.2596 -13.1701
-545 2 14.8616 1.98275 2.64555 4.54601 24.3613 2.83628
-546 2 15.264 1.50064 1.14913 0.22226 12.7122 6.62367
-547 1 8.2353 15.1956 0.84899 9.2054 13.6294 -15.3468
-548 2 9.04355 15.0937 1.38227 -7.5254 -5.87742 4.76726
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-550 1 15.6328 1.34461 7.23795 -19.9173 -11.1245 -9.46976
-551 2 14.9591 0.718796 6.85982 16.5955 19.1651 8.9454
-552 2 15.1508 2.16575 7.45752 1.02199 -7.71962 -3.30529
-553 1 4.91374 13.0908 18.526 15.2565 -4.60213 14.3208
-554 2 5.33439 13.1154 0.77269 -6.07604 1.59812 -16.6926
-555 2 5.51105 13.5936 17.9543 2.83588 -2.74206 0.160853
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-559 1 12.0721 3.03363 18.372 7.89134 -10.3745 2.1206
-560 2 12.0185 2.56449 0.551271 -8.88822 8.03447 17.3967
-561 2 12.5632 2.36483 17.898 4.02516 4.57474 -24.0136
-562 1 13.2076 12.6757 5.17908 4.47921 -5.37266 1.03993
-563 2 13.7293 11.9632 4.79272 -2.12471 -1.88137 -7.76598
-564 2 13.3867 12.5644 6.11349 -3.52883 8.17381 9.78336
-565 1 6.04737 7.04753 0.0353989 10.049 -23.447 -5.31085
-566 2 6.01346 7.99319 18.6275 -7.37118 27.2698 7.20756
-567 2 5.32085 6.74358 0.593628 -6.10646 3.40609 1.47388
-568 1 17.7373 16.0235 15.0083 12.9173 -11.5355 46.7271
-569 2 16.9426 16.5159 15.2406 -3.68569 -0.0523083 -17.9381
-570 2 17.9142 15.8937 14.0864 -12.7219 4.58342 -31.2732
-571 1 13.1912 1.0014 16.5506 10.6966 -14.1722 10.2872
-572 2 14.1553 0.911674 16.6931 -11.9901 3.10273 -3.01829
-573 2 12.8874 0.074803 16.5753 -2.30324 8.04411 -4.14072
-574 1 11.1133 14.5665 7.20897 13.0955 23.3619 -16.6223
-575 2 10.3963 14.2935 7.74934 -21.4591 -15.3449 18.7975
-576 2 11.8402 13.9563 7.34501 4.8973 -5.05394 6.63835
-577 1 17.5096 8.63113 2.08657 0.966478 12.3426 12.6691
-578 2 16.6632 8.50317 2.50987 -10.5053 2.55961 10.3047
-579 2 17.5113 7.91267 1.47949 7.23292 -21.4893 -25.4513
-580 1 12.353 7.99884 2.01581 -2.70101 10.6364 -12.6504
-581 2 12.1945 8.88312 1.63494 1.68617 -6.44935 12.5501
-582 2 11.9639 7.41552 1.35659 -1.58766 -9.18843 -2.08326
-583 1 11.8879 14.6194 10.3406 -20.0746 -33.6598 -22.8547
-584 2 12.0361 13.784 9.8263 4.17148 28.2224 18.5196
-585 2 10.9018 14.6878 10.3309 21.6541 8.7111 3.83339
-586 1 6.88836 7.04362 15.6058 16.1194 20.5136 16.4981
-587 2 7.8035 7.27617 15.3369 -14.4637 -10.2261 -3.41305
-588 2 6.75267 7.59066 16.4113 -4.12685 -13.7627 -18.0291
-589 1 8.00073 4.72844 13.473 32.6072 13.4681 12.0072
-590 2 7.24466 4.78195 12.9199 -26.1194 -0.34176 -19.7698
-591 2 8.43099 5.60279 13.3668 -6.56701 -17.694 4.3215
-592 1 13.409 12.181 14.2619 -2.29334 -12.519 -3.59046
-593 2 13.0674 11.2691 14.1939 2.47622 3.528 5.79283
-594 2 13.8091 12.3245 13.3914 2.14013 7.29019 1.49174
-595 1 14.8335 9.42126 7.30208 -1.23415 -9.7028 -7.755
-596 2 15.6553 9.87909 7.43544 15.0677 5.06613 0.278043
-597 2 14.1895 10.0298 7.62302 -19.0881 6.3544 7.09879
-598 1 12.6523 17.0615 3.07749 -9.63712 20.8437 4.73829
-599 2 12.9489 17.4748 3.92954 -9.59054 -7.90452 -22.4084
-600 2 12.0211 17.6908 2.6147 24.5964 -20.1603 22.3384
-601 1 1.16316 7.14216 17.4575 -7.53687 9.98877 -12.7143
-602 2 0.304551 7.18474 17.9202 3.89796 -5.88799 -6.19513
-603 2 1.03245 7.53978 16.5617 1.30151 -5.77621 16.2427
-604 1 12.7701 5.15004 15.6505 19.6392 -10.8067 9.95473
-605 2 13.4563 4.50157 15.9538 -13.2351 19.2956 -11.0391
-606 2 13.2014 6.03319 15.6187 -0.0564141 -13.897 1.41482
-607 1 2.5292 3.39223 4.98971 -11.294 24.8894 43.5462
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-609 2 2.95221 4.24201 5.36402 -18.0427 -37.3772 -14.0443
-610 1 8.3195 11.2975 13.4498 34.4282 -42.0873 60.0692
-611 2 8.53145 10.9623 14.3727 -32.5783 27.093 -24.5589
-612 2 9.06913 10.8398 13.0623 -1.46455 6.72769 -32.5395
-613 1 12.8789 1.33599 13.3369 -0.326833 21.0111 -2.4484
-614 2 13.4114 1.42549 12.5087 -12.3149 4.19021 14.3531
-615 2 12.3728 2.16885 13.5095 17.1543 -18.8215 -15.124
-616 1 6.3438 13.6989 2.14861 -9.76603 2.4566 0.239062
-617 2 5.66699 13.9965 2.80165 17.5467 -9.19207 -8.6938
-618 2 6.94024 13.0708 2.57673 -0.273551 -0.649347 7.27334
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-620 2 16.3967 7.19214 12.2261 12.0088 12.5524 -15.4249
-621 2 16.3823 6.6241 13.6257 5.92705 1.19016 14.7721
-622 1 16.8355 0.712467 9.59592 -3.36362 -23.3789 -3.56206
-623 2 16.7779 18.376 9.75078 1.74957 20.9638 -0.413143
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-626 2 5.27459 11.5011 8.78729 18.3987 2.85732 -10.3128
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-629 2 2.27197 8.22062 18.4324 34.822 -7.67477 5.45833
-630 2 2.23776 9.23156 0.789096 17.398 15.3469 20.296
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-636 2 7.01002 16.1566 5.74315 2.18916 7.51026 7.17736
-637 1 6.44608 13.1679 5.58195 -4.20705 -14.9444 9.79279
-638 2 6.65412 13.9682 6.06813 3.08652 7.67851 0.170606
-639 2 6.07667 12.5708 6.24938 0.761343 1.39557 -4.00611
-640 1 16.8208 12.5604 9.84104 -2.42329 -13.6856 -22.0974
-641 2 16.9708 11.9197 9.11347 0.32984 0.887075 14.5477
-642 2 16.637 13.3652 9.35916 0.987515 11.3295 4.43609
-643 1 6.04174 2.95051 2.84722 -0.719082 -29.0389 17.5165
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-645 2 5.5959 2.56013 2.08759 -0.264068 2.45464 -11.4985
-646 1 10.912 3.32579 3.30021 -11.54 -3.72468 -0.286686
-647 2 10.265 3.99241 3.57025 6.99069 0.708994 3.18227
-648 2 10.4899 2.90229 2.54711 3.22659 -3.75767 -5.68185
-ITEM: TIMESTEP
-20
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.70913 7.06604 17.9499 1.08039 -7.3052 -10.6944
-2 2 7.76309 6.93671 18.0927 2.86377 -0.0634365 6.14939
-3 2 8.89082 6.62218 17.113 -0.435012 1.17195 3.96762
-4 1 18.5701 8.27154 6.84569 7.63886 -4.25596 16.0618
-5 2 0.0770478 8.01704 5.94511 2.80666 -2.10014 -27.175
-6 2 0.448594 7.6266 7.34851 -2.05713 5.96795 6.45131
-7 1 8.39922 18.5714 6.82203 6.72948 10.2859 -1.45868
-8 2 9.32775 0.155905 6.65662 -6.00666 -1.87083 0.283604
-9 2 7.88802 0.6421 6.41318 2.19693 -3.22314 0.641978
-10 1 6.59462 1.83749 11.6886 4.57701 1.91935 4.50468
-11 2 5.92153 2.26167 12.2253 -5.29818 6.79114 -2.36061
-12 2 6.2022 0.990271 11.4833 -4.39091 -13.1588 -5.35683
-13 1 7.12455 5.7334 2.35273 -30.6289 32.8622 11.4294
-14 2 6.61502 6.28908 3.00258 14.1285 -25.9969 -7.59408
-15 2 6.93422 6.24286 1.54682 10.1555 -14.3812 -3.81516
-16 1 16.2065 10.1646 16.1262 8.40668 11.1152 -6.07805
-17 2 17.0895 10.2474 15.7446 -2.7739 -5.15617 3.84543
-18 2 15.9438 11.0841 16.2665 -7.12418 -3.1551 3.11568
-19 1 10.6155 14.9936 2.32061 -1.92123 -0.42827 -4.10202
-20 2 10.587 14.5409 3.17342 -1.90113 -4.17135 2.45193
-21 2 11.1106 15.7965 2.49753 3.42935 4.58062 3.08668
-22 1 17.1538 8.25609 10.4362 5.05968 0.945942 4.2849
-23 2 16.7065 8.97876 10.9029 -1.41924 -5.56537 3.25582
-24 2 18.0123 8.61559 10.168 -2.45464 0.72557 0.389593
-25 1 14.8661 15.8683 16.3562 3.75833 -10.1031 -0.407994
-26 2 13.9609 16.1531 16.2809 -17.2441 8.84265 -1.93831
-27 2 14.8525 15.2671 17.1114 5.79928 3.60638 8.20478
-28 1 12.159 13.3907 0.439783 -6.21112 9.36015 -5.49833
-29 2 12.0312 13.5738 18.1447 5.07318 -6.56614 -2.93527
-30 2 11.6434 14.08 0.875998 -3.18612 -5.19303 11.2101
-31 1 9.2695 5.40921 4.0396 -15.9764 -20.2303 6.13461
-32 2 8.8083 5.02157 4.82949 8.30048 18.0685 -17.5094
-33 2 8.61456 5.30675 3.30783 11.5288 9.4755 11.0493
-34 1 1.82939 4.25621 11.6493 -6.71206 2.38393 -0.709376
-35 2 1.74358 5.20905 11.8686 0.595776 -11.527 -1.23597
-36 2 2.30823 3.82152 12.3665 0.967745 0.8605 0.134832
-37 1 1.98223 6.83069 8.36497 -5.35455 0.0641687 -19.1444
-38 2 2.41924 7.2303 9.11786 5.68758 -2.51321 7.89524
-39 2 2.03012 5.87061 8.47368 0.241822 -0.370612 9.81388
-40 1 5.39801 4.40718 7.93771 10.9733 2.82986 12.12
-41 2 5.47637 3.44759 8.05616 -6.09239 2.90192 -10.948
-42 2 4.7514 4.61131 7.25273 -1.49389 -3.85519 0.176314
-43 1 3.26825 2.92232 17.539 -14.9988 14.8633 6.4114
-44 2 3.91862 3.43305 17.0175 -2.74895 -4.28964 2.11315
-45 2 2.69145 3.57031 18.023 20.6758 -7.505 -11.8237
-46 1 7.47034 5.2735 6.10589 -2.49502 5.37071 -3.04547
-47 2 7.84271 5.98269 6.68437 -5.78386 -20.7203 -0.884416
-48 2 6.94663 4.6123 6.60405 7.6241 17.9385 5.03136
-49 1 9.77266 7.01281 11.9821 10.4665 -1.38292 10.7277
-50 2 10.3585 6.42202 11.517 6.59042 -6.6592 -2.49871
-51 2 9.12807 7.25863 11.3259 -16.7919 6.8996 -8.63143
-52 1 14.096 3.56038 8.06303 -5.03459 -1.11151 -11.1946
-53 2 13.7156 4.24767 7.5046 0.899669 0.845681 1.92473
-54 2 14.4812 4.01512 8.80943 2.7486 3.89851 9.64387
-55 1 4.73966 17.2567 4.00996 -0.195125 14.326 -18.5317
-56 2 5.55163 17.7707 4.1353 -4.1295 -8.09403 5.71009
-57 2 4.38972 17.5915 3.15482 -7.00181 -7.87351 15.3992
-58 1 16.5025 16.6092 10.0733 13.1432 9.20378 8.07617
-59 2 15.9712 16.6856 10.8668 -9.96451 -5.5735 1.54085
-60 2 15.9848 16.1464 9.41138 -7.70063 -5.20479 -0.44901
-61 1 1.97052 4.91045 0.450899 1.06366 9.69844 4.9192
-62 2 2.61093 5.33981 1.06219 -5.49885 -10.5105 -8.09306
-63 2 1.57388 5.6737 18.6422 7.70456 -7.85061 -0.972244
-64 1 11.7662 13.3441 16.2815 -7.88535 5.38496 10.7421
-65 2 11.2704 12.5109 16.442 6.50023 4.10664 -10.6094
-66 2 12.3479 13.2575 15.5066 -9.92493 -12.14 1.82083
-67 1 10.1201 11.0576 16.9389 3.39974 -19.6625 0.923124
-68 2 10.5319 10.1651 17.0061 -5.17122 15.3709 -2.15755
-69 2 9.17725 10.8754 16.8052 5.13113 2.71984 -2.06215
-70 1 11.7111 17.5152 13.4588 11.325 -2.75861 -1.19784
-71 2 12.3718 17.1152 12.8813 -0.632983 -4.36671 1.26506
-72 2 11.9961 18.4406 13.4806 -4.40298 2.90056 2.38202
-73 1 6.35795 9.30394 12.2283 8.95317 6.42027 -9.35456
-74 2 6.91663 9.09838 11.465 -5.59359 -11.5346 -0.139091
-75 2 6.8458 10.0391 12.6013 -0.320164 5.49925 11.3434
-76 1 16.2195 12.7457 2.69542 0.295574 -29.3957 1.13627
-77 2 17.0216 13.1501 2.38091 9.97003 13.3951 -1.47132
-78 2 15.5842 13.4209 2.91145 -9.8096 20.1499 -2.69183
-79 1 0.634077 12.5728 5.88372 -7.9484 2.86768 -4.89493
-80 2 0.988616 12.3569 5.00851 -6.1101 5.76055 1.83916
-81 2 18.334 12.7959 5.71409 15.811 -6.64636 4.43625
-82 1 5.2077 16.407 18.4749 -9.68849 -0.552221 -6.28119
-83 2 5.84718 15.7794 18.0984 2.41425 5.32286 5.94338
-84 2 5.56586 16.8292 0.618687 8.26881 -4.78153 -1.34873
-85 1 0.531249 7.63213 4.08542 33.6963 23.9515 -16.2824
-86 2 18.6021 7.94352 3.35108 5.75308 0.311196 11.7347
-87 2 1.44781 8.03396 3.8909 -38.1012 -20.2476 4.98268
-88 1 3.13519 8.90219 6.5128 -18.1806 -1.10975 19.7922
-89 2 3.61721 8.66647 7.3217 -0.167991 0.711605 -10.7948
-90 2 2.18954 8.88363 6.78472 17.5501 0.713198 -9.35234
-91 1 7.30642 10.3086 16.1993 0.33826 1.86993 11.5423
-92 2 6.5825 10.5097 15.5962 -1.40069 -1.74837 7.12047
-93 2 6.94436 10.2588 17.1142 -3.68695 0.804433 -15.344
-94 1 11.1033 1.05136 4.99998 6.51415 -6.68887 15.4104
-95 2 11.3804 1.86173 4.55399 -8.93638 -1.72916 -9.27788
-96 2 10.7652 0.40817 4.35737 0.804793 8.53975 -5.36269
-97 1 4.41906 2.71829 13.1993 1.75265 -17.8891 31.6776
-98 2 4.61925 3.15892 14.0364 2.0928 12.2335 -7.50334
-99 2 4.34595 1.79439 13.5397 -3.31279 7.49147 -22.0731
-100 1 8.39429 10.0534 1.8011 7.989 6.96853 5.58503
-101 2 8.43083 10.7556 2.48299 -4.47719 -6.35615 -3.34103
-102 2 8.76263 9.25633 2.22388 -6.49712 6.95404 -2.63041
-103 1 10.5097 1.74962 15.5619 -18.3761 -0.922722 7.55335
-104 2 11.4225 1.47346 15.6803 4.80494 4.8298 -6.32182
-105 2 10.3374 2.00269 14.6445 6.81104 -1.01801 -3.49857
-106 1 2.7507 12.9226 7.76103 -0.99391 -3.54814 -5.35437
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-635 2 7.17195 16.1106 7.3235 -0.889674 -7.99055 3.10182
-636 2 6.78205 16.4211 5.90999 7.33374 -8.97986 -9.58603
-637 1 6.44532 13.1371 5.60194 -4.00449 -9.15456 -0.382904
-638 2 6.60496 14.011 5.98141 3.67218 -1.64471 2.17047
-639 2 6.02503 12.5975 6.28414 2.5909 4.19611 1.89612
-640 1 16.8064 12.5561 9.82402 0.581653 -6.91502 5.14494
-641 2 16.9779 11.8749 9.14515 -1.61791 10.9714 -1.54419
-642 2 16.8208 13.4318 9.41997 2.06437 -4.78596 -5.13994
-643 1 6.05928 2.9442 2.82556 1.25802 -7.30262 2.82421
-644 2 6.27309 3.83898 2.57954 7.79966 17.9541 1.71249
-645 2 5.71238 2.57735 2.0082 -4.75947 -10.8151 -3.84195
-646 1 10.8984 3.29285 3.29228 5.15622 -3.79068 5.20633
-647 2 10.3299 4.01236 3.59418 -0.748764 -1.25701 -6.51467
-648 2 10.5397 2.95527 2.46424 -5.70132 0.188995 -0.608043
-ITEM: TIMESTEP
-30
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.74009 7.04233 17.938 19.1777 -3.19214 -7.49225
-2 2 7.80649 7.00854 18.1244 -14.093 -2.50808 3.42214
-3 2 8.91581 6.41795 17.2214 -5.10918 0.448792 4.2696
-4 1 18.6171 8.27942 6.83462 -12.32 14.9255 -3.46236
-5 2 0.0642234 8.14825 5.88022 8.8384 -8.96826 -1.74433
-6 2 0.471057 7.61284 7.31078 8.78566 -8.6497 2.36561
-7 1 8.41948 18.604 6.83196 -7.31709 9.89495 0.0475112
-8 2 9.31705 0.18142 6.57583 5.64527 1.22556 -0.782264
-9 2 7.87491 0.677395 6.4693 3.49499 -4.79599 0.294282
-10 1 6.58709 1.81441 11.6738 -9.76955 10.2882 13.9968
-11 2 5.91112 2.25954 12.2323 7.89399 -9.20897 -13.0604
-12 2 6.23103 0.933026 11.5157 -4.21921 -5.78552 -0.720022
-13 1 7.09426 5.71845 2.37594 5.34919 -15.1759 8.94595
-14 2 6.67772 6.26147 3.06365 -7.93287 1.62685 -13.8275
-15 2 6.91151 6.0744 1.49958 -5.30903 10.9181 0.766926
-16 1 16.2033 10.1932 16.1102 25.1038 -14.8345 -4.68499
-17 2 17.1811 10.2276 15.9712 -26.7737 6.31541 3.48142
-18 2 15.8826 11.0697 16.3304 -0.495148 7.87416 1.92317
-19 1 10.6275 14.9681 2.33481 4.63974 12.4061 -8.88569
-20 2 10.5525 14.5877 3.21874 0.475518 -3.93386 2.29786
-21 2 11.1735 15.7673 2.45016 -5.17002 -7.496 3.37274
-22 1 17.1558 8.25893 10.4932 -6.40301 -0.466841 8.61163
-23 2 16.8014 9.01233 11.0035 2.41501 -9.01393 -1.96838
-24 2 17.9838 8.5563 10.1014 3.2569 5.37409 0.738347
-25 1 14.813 15.8567 16.3841 0.422148 6.97991 -3.34819
-26 2 13.9021 16.1825 16.382 -1.86689 -1.60487 0.125842
-27 2 14.9304 15.3999 17.2268 -3.27081 -1.81494 5.72738
-28 1 12.1434 13.4089 0.461034 6.76243 -11.3039 1.90058
-29 2 12.0273 13.3364 18.1404 -4.47443 10.9984 5.76772
-30 2 11.5266 14.0334 0.870976 -2.78837 -1.53089 -3.65161
-31 1 9.27697 5.43199 4.02458 -7.91052 -7.29997 -7.2337
-32 2 8.84655 5.10212 4.83549 0.848683 4.58319 -8.36746
-33 2 8.59135 5.35221 3.31849 12.3251 4.32217 11.9863
-34 1 1.81829 4.21991 11.6429 6.07059 -17.107 12.3126
-35 2 1.72876 5.16246 11.8251 -3.56412 5.27463 0.970751
-36 2 2.25117 3.81723 12.4298 -6.51129 5.35444 -16.475
-37 1 2.00161 6.82001 8.34658 4.25884 -4.64897 6.26816
-38 2 2.3883 7.2423 9.12712 0.123274 4.2764 -6.11357
-39 2 2.06217 5.87963 8.57415 -6.89287 0.824976 -4.38383
-40 1 5.40511 4.42179 7.95561 5.36611 -11.1614 7.9457
-41 2 5.37943 3.4545 8.00651 8.07147 0.734095 -1.60012
-42 2 4.74745 4.62621 7.29567 -7.31573 12.7226 -8.35968
-43 1 3.27976 2.92717 17.5269 -2.61436 17.3567 -5.43199
-44 2 3.96706 3.40529 17.0145 -5.77518 -10.9103 1.73426
-45 2 2.73687 3.63363 17.9263 6.62302 -5.15647 1.61932
-46 1 7.46558 5.28438 6.08942 -8.18758 20.8516 25.3808
-47 2 7.86532 6.07017 6.49581 9.60667 -5.12281 -7.79846
-48 2 6.93507 4.98822 6.84771 -4.13165 -15.5457 -12.384
-49 1 9.77734 7.00329 11.9774 4.77277 1.25087 12.6605
-50 2 10.3838 6.43919 11.4894 -2.2356 -0.795019 -4.50196
-51 2 9.03042 7.20515 11.401 -0.391647 0.322053 -6.58611
-52 1 14.0794 3.58589 8.07965 12.1281 -3.68665 15.0324
-53 2 13.9224 4.24013 7.41233 -5.94016 13.6931 -8.832
-54 2 14.4997 4.05823 8.8235 -7.49262 -7.6028 -6.06268
-55 1 4.66909 17.2524 3.98463 -11.974 -6.63251 3.44703
-56 2 5.54996 17.5659 4.2137 3.76078 6.9996 -9.15965
-57 2 4.29017 17.6906 3.19701 6.52868 -0.394456 6.67531
-58 1 16.4992 16.6027 10.1206 -21.6924 9.71885 22.6747
-59 2 15.7868 16.8403 10.7484 14.9981 -6.02669 -3.77625
-60 2 16.0155 16.0666 9.49209 1.7904 -6.99745 -11.6514
-61 1 1.97502 4.88502 0.412911 -0.608987 3.87721 -1.07962
-62 2 2.72637 5.27959 0.897705 -7.05745 -2.41863 1.64934
-63 2 1.49341 5.65258 18.7073 9.30006 -4.776 -0.647009
-64 1 11.7125 13.3331 16.298 -5.19121 -16.9939 -9.12414
-65 2 11.2215 12.495 16.3147 -7.17559 5.00423 10.7559
-66 2 12.3053 13.159 15.554 3.20757 8.82206 0.62976
-67 1 10.1364 11.0457 16.9267 -8.25027 -0.64471 -2.79768
-68 2 10.5138 10.1546 16.8726 -0.811727 0.343111 1.84422
-69 2 9.16904 10.9405 16.8614 10.4447 -1.98124 -2.23602
-70 1 11.7196 17.4866 13.4532 0.688277 4.88805 11.3616
-71 2 12.4565 17.1915 12.9059 2.31052 0.20251 -3.63622
-72 2 11.8417 18.4468 13.5823 3.75325 -8.25615 -8.02045
-73 1 6.38436 9.31353 12.2227 -10.6166 9.98881 15.1897
-74 2 6.82973 8.96514 11.4526 14.2312 0.227315 -7.303
-75 2 6.92633 10.0292 12.607 -0.115112 -8.7725 -6.80594
-76 1 16.2215 12.7689 2.69197 14.2202 2.36446 -2.70282
-77 2 17.0315 13.2181 2.42332 4.27042 -4.81366 0.268886
-78 2 15.6299 13.4985 2.86911 -16.5638 6.55953 0.86202
-79 1 0.643858 12.5819 5.90471 10.4355 0.0636689 -1.96923
-80 2 0.972356 12.3928 5.01972 -0.601341 2.21783 -2.79245
-81 2 18.3387 12.6591 5.78833 -5.81166 2.35718 1.0682
-82 1 5.2154 16.4273 18.4533 5.05017 -7.28804 7.26993
-83 2 5.85096 15.759 18.1791 -0.38035 -3.88529 -12.2081
-84 2 5.53459 16.6741 0.678671 -3.42073 7.449 3.19712
-85 1 0.551654 7.64481 4.10641 16.2354 21.1246 -10.5626
-86 2 18.6183 7.98546 3.39603 3.07966 -1.83327 6.1622
-87 2 1.42708 8.08449 3.93576 -19.267 -16.5837 1.18512
-88 1 3.12227 8.91534 6.50802 24.2291 -0.585626 7.1452
-89 2 3.7382 8.63748 7.22391 -17.1573 3.17125 -13.7643
-90 2 2.22482 8.81583 6.82729 -5.68465 -1.73896 5.22193
-91 1 7.30086 10.3189 16.2323 -15.6545 -0.122126 6.34207
-92 2 6.59019 10.5178 15.6183 5.33711 0.792532 -4.64
-93 2 6.81196 10.2023 17.0683 9.00195 1.1125 -0.831229
-94 1 11.1139 1.03369 5.01342 4.3303 1.68398 -12.6705
-95 2 11.3068 1.80352 4.46111 -2.07011 7.18197 9.97137
-96 2 10.7762 0.428462 4.34613 -4.44642 -9.51924 3.00218
-97 1 4.39584 2.7383 13.2149 -0.390466 4.89753 -17.2666
-98 2 4.70663 3.24132 13.9776 -1.24631 -10.9908 10.3904
-99 2 4.24133 1.79775 13.4334 4.65854 7.0575 9.14841
-100 1 8.38523 10.0971 1.80824 -1.28714 19.1329 -0.644156
-101 2 8.30354 10.8052 2.48172 0.822207 -7.93375 -7.37013
-102 2 8.79223 9.36658 2.27287 1.71369 -9.23717 4.71722
-103 1 10.4729 1.73916 15.5717 11.6995 -6.53653 -13.4069
-104 2 11.3877 1.45477 15.4183 -5.50109 4.13915 12.9036
-105 2 10.2466 2.11684 14.7151 -9.31794 0.949785 -3.28817
-106 1 2.72932 12.8923 7.77007 2.13638 -2.03638 4.95693
-107 2 3.24355 13.6603 7.47881 -3.48119 -3.6232 -2.9431
-108 2 2.14523 12.6528 7.03806 -2.13852 4.70731 1.87174
-109 1 3.67999 11.6951 5.25129 1.06179 2.30609 -7.65488
-110 2 3.48397 10.8814 5.71277 1.07183 -5.39866 6.20843
-111 2 2.98047 11.7882 4.59744 -0.426908 3.81831 -2.62473
-112 1 6.82829 14.472 16.8976 7.24547 -11.7087 -0.510459
-113 2 7.70535 14.0752 16.845 -3.98439 5.03843 1.85271
-114 2 6.50852 14.4918 15.986 -3.30226 9.38599 0.302494
-115 1 14.1912 14.5549 3.37889 -4.65321 -1.5346 -2.40618
-116 2 13.6567 15.3531 3.27958 4.16996 -0.562804 -5.50008
-117 2 13.6356 13.9417 3.87468 5.16163 -0.564442 6.07906
-118 1 8.32326 18.1549 16.0383 38.0123 0.723105 5.33509
-119 2 8.90126 17.4596 16.3629 -14.277 -18.5473 4.85232
-120 2 9.02384 0.130446 15.7883 -15.867 17.9211 -5.43461
-121 1 4.72767 1.62379 4.93271 -17.6379 -0.985038 1.9521
-122 2 3.81401 1.95679 4.84992 11.4813 -1.52324 3.97162
-123 2 5.23321 2.13073 4.30096 3.99283 5.81443 -10.8958
-124 1 15.0185 12.7583 16.4307 33.5549 -15.7429 -8.88385
-125 2 14.6322 13.2399 17.156 -17.5625 6.9837 5.99474
-126 2 14.4538 12.6352 15.6516 -10.3238 6.55553 8.00439
-127 1 15.7718 18.4254 16.841 -12.0797 -5.1952 -2.21012
-128 2 16.3284 18.515 17.6327 0.946096 -4.9786 -5.09166
-129 2 15.4084 17.517 16.8347 11.7053 8.22526 2.07191
-130 1 1.18057 1.17309 16.5558 11.0398 2.91722 -0.500753
-131 2 1.84524 1.84688 16.7601 6.86303 -5.43895 -3.7977
-132 2 0.618264 1.22767 17.321 -11.8887 1.06625 6.89733
-133 1 18.1125 4.54155 15.913 0.560198 2.18648 6.37111
-134 2 18.4591 4.08913 15.1466 2.75843 -6.08521 -5.17788
-135 2 18.7597 4.4472 16.6204 -1.36812 0.49592 -3.69459
-136 1 12.2402 16.9779 16.1352 2.31512 -6.99762 -15.3414
-137 2 11.5952 16.4515 16.6081 -8.3163 0.999648 8.5775
-138 2 12.0081 16.8315 15.1982 2.22798 9.47321 6.13039
-139 1 15.9623 2.53119 18.0207 2.93621 -4.28086 -0.122131
-140 2 15.5695 3.22825 18.5544 -2.43998 7.63429 -5.2422
-141 2 15.6676 2.68289 17.1026 2.19807 1.36349 7.25858
-142 1 6.70368 13.8359 10.2288 1.24588 -18.109 -1.49583
-143 2 6.57782 13.5214 11.1319 -1.51171 6.96132 4.85856
-144 2 6.68827 13.0063 9.72453 -2.19505 9.55036 -5.72862
-145 1 10.1309 18.2871 2.76796 -14.3596 -6.47533 0.342864
-146 2 10.2029 0.342366 2.11266 2.51428 7.52943 -3.11917
-147 2 9.22516 17.9366 2.63576 15.7336 3.88756 2.50188
-148 1 2.99532 17.7363 6.09725 27.6457 -0.367768 9.57951
-149 2 2.17297 17.7876 5.61616 -10.9588 -3.8104 -13.5012
-150 2 3.724 17.7747 5.44639 -16.7072 2.57282 0.579206
-151 1 12.5761 16.9143 8.00615 -13.9856 15.3012 3.95273
-152 2 11.7456 16.4539 7.8426 4.73348 -10.9119 -5.17088
-153 2 12.3021 17.5765 8.66814 13.2598 -3.61726 -0.932189
-154 1 14.882 15.2803 8.24971 10.681 -0.761738 -5.80123
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-156 2 15.4227 15.298 7.45407 7.11517 -7.78554 -3.15381
-157 1 17.6329 18.2578 0.365715 -0.853361 22.9802 4.00517
-158 2 18.5235 17.9699 0.161776 5.93848 -16.2402 -3.481
-159 2 17.7627 0.512218 0.708086 -5.13428 -6.58263 -1.39758
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-161 2 0.0659506 9.93794 1.52098 -14.8693 -14.1338 10.0664
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-165 2 1.67765 12.9428 2.72371 4.09986 15.3051 6.03005
-166 1 0.58147 17.2398 4.87485 -10.389 -0.219728 20.623
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-173 2 16.8475 2.59005 12.3669 3.49604 3.27514 -7.50745
-174 2 16.539 1.38388 13.2956 1.74648 12.4468 1.52133
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-176 2 3.14843 15.408 12.7949 3.95332 -3.2625 9.96296
-177 2 3.02181 15.7534 11.31 -3.03818 -3.40517 4.91625
-178 1 16.4251 15.6276 5.98753 2.75225 -2.61515 5.58966
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-180 2 16.2312 16.4474 5.48017 12.4296 -10.8984 6.26847
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-189 2 16.4161 17.1032 1.53428 7.22132 12.8567 -17.8694
-190 1 0.267773 4.86229 3.80408 10.7738 -14.2237 3.39069
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-210 2 12.5124 10.093 4.04255 -10.5657 0.881913 4.0585
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-213 2 7.76311 12.2518 4.50437 -12.3191 -3.17133 -0.801295
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-218 2 4.92965 1.04535 7.86703 17.0022 15.2682 -3.23125
-219 2 5.33019 1.76513 6.54994 10.6546 -4.2597 24.8978
-220 1 17.8762 1.11593 4.87562 6.9502 3.59021 1.61777
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-226 1 2.67079 14.9403 1.9639 10.8093 -10.5544 22.1131
-227 2 3.25117 14.6591 2.70117 -12.0207 4.93014 -5.95014
-228 2 3.29732 15.1077 1.27121 3.13815 4.27624 -15.5237
-229 1 17.3067 12.913 13.1683 10.6019 -31.6629 4.62367
-230 2 16.4497 13.2737 13.3972 -3.78483 16.2252 -3.80314
-231 2 17.8834 13.5891 12.8053 -8.28955 15.595 1.58636
-232 1 14.9867 10.5664 1.39303 17.3246 -3.28745 6.09509
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-234 2 14.1528 11.003 1.29225 -13.717 8.26159 -1.38466
-235 1 5.69708 6.86241 4.54741 10.2551 2.99419 0.383868
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-237 2 6.29159 6.23392 4.98874 0.140081 3.89587 3.34658
-238 1 8.04621 8.27418 10.2318 -1.25624 6.00125 -7.48209
-239 2 8.67166 8.94213 9.92965 6.80147 7.39227 7.14523
-240 2 7.62794 8.03247 9.40376 -7.32264 -11.607 2.12748
-241 1 13.4746 18.3625 5.78211 -13.502 7.51331 -2.26288
-242 2 12.7551 0.364455 5.61988 6.67968 -8.24018 -2.37745
-243 2 13.1168 17.8207 6.50434 6.50164 -0.829271 0.111391
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-510 2 0.765862 2.00117 7.45653 1.04632 13.6877 4.9994
-511 1 0.405258 15.2829 6.93023 -2.49907 -5.43649 4.98244
-512 2 0.538371 14.8975 7.8327 2.16571 9.44122 -16.3162
-513 2 0.725684 14.6278 6.28848 -1.93707 -3.30699 10.9749
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-515 2 17.8138 7.53109 15.1273 -3.20292 15.4854 -2.58719
-516 2 17.4051 6.15342 15.4314 -10.2841 -6.73634 6.86556
-517 1 9.05466 12.4444 8.11302 13.0521 -10.4864 -20.5516
-518 2 9.3276 11.8473 7.39447 15.1337 1.48797 7.8591
-519 2 8.12011 12.397 7.99286 -24.7878 10.4099 9.23055
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-522 2 1.78505 2.63319 3.35529 -3.04295 -14.2735 3.58948
-523 1 4.11799 15.1078 9.73252 4.576 2.76804 -1.92408
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-525 2 5.02333 14.7824 9.83323 -1.70794 -2.53339 7.76874
-526 1 7.21252 2.18262 14.5895 -3.17269 -14.8219 8.52343
-527 2 7.02371 1.74902 13.748 4.05246 3.09826 3.19753
-528 2 7.71073 2.97164 14.4061 4.58862 11.2949 -7.92291
-529 1 18.5773 14.6793 2.1781 -14.8885 -13.9434 -3.10254
-530 2 0.806981 15.0773 2.13409 4.68638 9.16713 1.06255
-531 2 17.8879 15.3584 2.08187 6.00104 3.32119 3.09374
-532 1 9.95988 2.75708 12.9307 -3.19888 4.8993 -0.068744
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-534 2 9.20326 3.3528 12.8696 -1.08171 3.11286 5.06453
-535 1 2.85334 8.94069 13.0534 -9.07349 -10.7547 -1.24525
-536 2 3.30632 9.75091 12.8027 2.98523 12.1914 -0.768468
-537 2 3.53212 8.32042 13.3313 9.61222 -2.32206 4.81477
-538 1 3.22451 8.40753 3.67121 22.1548 25.1655 0.793749
-539 2 3.78763 9.07745 3.2153 -17.2399 -11.2925 0.757254
-540 2 3.40605 8.58793 4.60238 -4.67213 -6.04062 1.9181
-541 1 5.62069 7.18926 8.53747 6.69229 -2.05947 9.74796
-542 2 5.86853 6.28591 8.76536 -0.744086 -3.6627 -12.9201
-543 2 5.09246 7.43537 9.3012 -7.69944 9.66912 -1.05292
-544 1 14.8771 1.33506 1.99369 -4.37531 -14.3045 14.6387
-545 2 14.6174 2.14132 2.47402 3.99094 2.69357 -12.1219
-546 2 15.1274 1.48157 1.08098 3.94771 15.4277 -5.2716
-547 1 8.29964 15.2018 0.824762 -0.280237 2.12341 -18.5848
-548 2 9.0741 15.0554 1.38374 0.657448 -4.01578 8.69554
-549 2 7.56069 14.656 1.13255 5.04945 -5.16558 7.75703
-550 1 15.6052 1.34643 7.22407 3.75056 4.73875 0.699016
-551 2 15.0587 0.773182 6.67423 -5.35564 1.12746 0.995868
-552 2 15.1053 2.16848 7.37587 -1.8024 -6.33902 1.47434
-553 1 4.99443 13.0609 18.5093 -5.69789 -0.343563 -13.2097
-554 2 5.39232 13.2306 0.720212 5.08054 -1.92613 6.3414
-555 2 5.7137 13.1567 17.8693 -5.50653 4.49423 4.11534
-556 1 15.3782 8.49607 18.1492 -5.08872 -0.806473 3.30258
-557 2 15.7135 9.0139 17.4023 0.0404722 4.09908 2.1153
-558 2 15.1698 9.14329 0.203973 4.81283 -1.94937 -4.21801
-559 1 12.0917 3.05456 18.3485 5.25344 -19.9367 5.19329
-560 2 12.3328 2.56101 0.492796 -7.10973 11.5886 11.7441
-561 2 12.4167 2.41374 17.7115 -1.86526 8.77132 -18.5664
-562 1 13.1991 12.6728 5.17615 -0.124316 -0.0560055 4.18836
-563 2 13.6438 11.8331 5.03438 2.42254 -3.05364 -13.3032
-564 2 13.4089 12.8359 6.10375 -5.84435 4.2533 1.84347
-565 1 6.03469 7.1207 0.0631469 12.4635 -7.18562 -1.52206
-566 2 5.88549 8.01359 19.0305 -4.09863 7.65543 -4.79966
-567 2 5.21365 6.64029 0.190066 -5.29753 1.61074 5.21091
-568 1 17.6997 15.9613 14.987 30.7149 -12.4194 32.4504
-569 2 16.8862 16.4214 15.1458 -18.1669 6.52853 -13.961
-570 2 17.8877 15.7083 14.0822 -14.2113 6.66636 -19.3843
-571 1 13.1806 0.977208 16.5993 3.21446 -7.78263 -3.05852
-572 2 14.1069 0.725878 16.7441 -1.84519 3.55213 2.46319
-573 2 12.7536 0.148831 16.339 0.610986 0.436683 6.04854
-574 1 11.0624 14.5912 7.28204 -11.2181 -3.76258 -2.73638
-575 2 10.3867 13.9846 7.62705 2.11873 3.9908 3.08505
-576 2 11.9143 14.2091 7.50586 0.261112 -7.43153 0.664812
-577 1 17.506 8.58052 2.09005 -0.444247 -11.7988 -12.468
-578 2 16.6642 8.31502 2.4773 -2.50704 5.84538 6.9832
-579 2 17.563 7.99026 1.31874 6.86903 3.37396 8.78538
-580 1 12.3502 7.95652 1.98027 -3.36099 -5.49894 -2.13311
-581 2 11.9195 8.80992 1.98547 0.506131 9.65618 1.3531
-582 2 11.9377 7.50693 1.23044 6.6222 -7.49408 4.60604
-583 1 11.9327 14.6311 10.3511 -13.8226 21.3891 7.58711
-584 2 12.0851 13.8189 9.91206 10.3006 -23.5502 -10.4516
-585 2 11.0014 14.8158 10.1424 3.95037 3.15478 8.54077
-586 1 6.86541 7.01247 15.582 10.3214 -0.24422 -5.9518
-587 2 7.78025 7.06796 15.2658 -3.95377 -6.01896 -2.62563
-588 2 6.83046 7.729 16.2102 -7.67029 5.21932 8.6005
-589 1 8.00165 4.68416 13.4443 -21.8863 -22.7248 -23.0503
-590 2 7.36443 4.84116 12.7101 7.64348 -4.39085 15.7408
-591 2 8.44337 5.50298 13.5544 13.6077 24.8283 3.95349
-592 1 13.4082 12.1692 14.291 7.74384 0.583631 -6.74495
-593 2 13.3391 11.2097 14.1788 -8.03609 -0.555633 4.00216
-594 2 13.8852 12.4587 13.496 -2.17037 2.06617 1.19415
-595 1 14.784 9.43826 7.28323 -11.1269 12.8929 16.9671
-596 2 15.4951 10.0466 7.55684 1.33033 -10.8665 -8.82607
-597 2 14.017 9.71262 7.81429 7.01149 -4.68319 -9.50468
-598 1 12.6837 17.0142 3.10751 10.9269 -13.9095 9.51878
-599 2 12.9708 17.2813 3.99359 -6.48615 4.53386 -3.20168
-600 2 12.1282 17.7068 2.75827 -7.19321 10.5694 -1.73823
-601 1 1.13983 7.14905 17.429 -19.8537 -0.642492 -7.24746
-602 2 0.229092 6.89189 17.6928 9.24629 12.0374 -0.554306
-603 2 1.04788 7.63326 16.5858 1.73105 -6.23108 5.83737
-604 1 12.8283 5.10796 15.6891 -3.1105 -1.51238 -5.72518
-605 2 13.5351 4.46064 15.5231 -0.330328 2.49365 6.49287
-606 2 13.2544 5.98171 15.6287 1.13166 -7.6156 1.26811
-607 1 2.48175 3.38612 5.07416 -11.4746 -6.3359 16.597
-608 2 1.87059 3.13723 5.824 15.2627 10.0051 -19.3068
-609 2 3.07561 4.08306 5.41325 -9.83136 -1.83582 -2.79497
-610 1 8.32062 11.2204 13.4908 14.3326 -12.3724 2.23055
-611 2 8.41586 10.9603 14.3918 -15.5351 3.38632 26.9235
-612 2 9.1195 10.7822 13.1796 -2.73354 4.12568 -26.6086
-613 1 12.9112 1.40899 13.3219 3.38587 -22.7152 11.6955
-614 2 13.5257 1.21801 12.5994 -2.66679 10.6744 -3.40434
-615 2 12.4724 2.23119 13.1327 -1.22779 13.5514 -6.35015
-616 1 6.39925 13.6301 2.14388 13.7527 -0.778699 -6.56015
-617 2 5.84347 14.0897 2.78318 -1.88549 -3.79567 9.96763
-618 2 7.03431 13.0755 2.63977 -7.58465 4.89894 -0.0461429
-619 1 15.9327 6.56061 12.7538 -0.9836 2.19135 -10.6596
-620 2 16.5146 6.98287 12.103 -5.34808 0.40017 1.48081
-621 2 16.2873 6.8165 13.6112 3.99792 -3.90075 7.11277
-622 1 16.8306 0.705066 9.59578 -7.6122 -1.79623 -7.44488
-623 2 16.785 18.3903 9.75048 3.18156 2.06447 -0.865929
-624 2 16.3719 0.843651 8.74144 5.4764 0.262409 5.10626
-625 1 6.12658 11.6826 8.3633 -3.5227 -13.2845 -7.84739
-626 2 5.19255 11.5559 8.64231 15.2704 -3.4985 -2.63712
-627 2 6.45331 10.8168 8.01189 -8.18375 16.1965 9.35276
-628 1 2.85137 8.68091 0.385463 -5.58051 9.89965 12.0536
-629 2 2.19225 8.31695 18.4611 -2.16592 -25.8024 -20.6889
-630 2 2.2971 9.35613 0.77772 10.4924 10.4953 14.3564
-631 1 10.1291 10.4583 6.52809 -2.44089 1.08082 5.72444
-632 2 10.551 9.78353 7.0828 -0.111445 0.581803 -4.14441
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-634 1 6.75412 15.726 6.57209 -8.13971 -2.30487 -2.02419
-635 2 7.24364 15.9641 7.36655 2.15693 7.18823 -0.87292
-636 2 6.8879 16.4298 5.90744 8.86888 -7.67267 7.00242
-637 1 6.43944 13.0908 5.62507 5.5957 4.80241 6.78236
-638 2 6.68766 13.9873 5.91055 -1.86537 -6.12454 -2.89892
-639 2 6.02344 12.6885 6.39583 0.545895 -2.8305 -0.33431
-640 1 16.7919 12.5477 9.81186 8.33998 7.78307 -15.4118
-641 2 16.959 11.947 9.07064 -2.3739 -7.40637 3.16023
-642 2 17.0566 13.4004 9.43565 -5.48117 -2.43007 10.0621
-643 1 6.08508 2.94496 2.79534 5.32525 -4.78467 20.7365
-644 2 6.22401 3.88181 2.60268 1.06349 -0.160394 -8.38338
-645 2 5.80007 2.47136 2.00522 -4.08992 3.93243 -8.80646
-646 1 10.8869 3.24711 3.28239 -4.40001 1.54122 -3.81905
-647 2 10.3919 4.04182 3.50512 -0.182415 -1.04618 4.274
-648 2 10.507 2.97693 2.43998 1.37333 -6.80979 -0.861155
-ITEM: TIMESTEP
-40
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.77679 7.00681 17.9176 19.5781 -11.4355 -6.13067
-2 2 7.88289 7.04978 18.2154 -24.3238 4.20085 7.9494
-3 2 8.82569 6.20257 17.3924 1.80136 1.41546 -3.93969
-4 1 18.6608 8.28849 6.81179 -5.26854 6.47195 -37.0065
-5 2 0.259818 8.10211 5.87223 -9.20216 6.37217 14.1473
-6 2 0.533966 7.65898 7.28863 11.4703 -14.4857 21.9358
-7 1 8.44459 18.6539 6.84319 -15.0888 3.44445 3.75329
-8 2 9.31627 0.207433 6.52222 15.1831 4.47029 -4.67038
-9 2 7.87035 0.688968 6.45696 3.7806 -3.44044 1.26969
-10 1 6.57294 1.78151 11.6706 -30.0599 9.45416 18.0529
-11 2 5.79693 2.24632 12.0928 24.7239 -13.8096 -10.3139
-12 2 6.23894 0.879353 11.5248 3.88204 4.12095 -2.29502
-13 1 7.0611 5.68864 2.39703 8.93877 -14.6422 -9.86735
-14 2 6.49127 6.20844 2.93802 -15.3109 10.2002 23.1803
-15 2 6.88849 6.05122 1.53455 1.63853 6.11013 -15.8751
-16 1 16.2018 10.2111 16.0976 42.0151 -2.30245 8.02011
-17 2 17.1767 10.3828 16.1846 -31.1897 -9.90141 -8.38467
-18 2 15.8087 11.0308 16.3852 -12.3763 9.98735 1.02793
-19 1 10.6387 14.9527 2.33657 9.03987 18.5511 -2.17595
-20 2 10.545 14.5243 3.1949 1.96881 -4.62445 -0.461144
-21 2 11.2262 15.72 2.53493 -10.4825 -13.512 -5.5858
-22 1 17.1607 8.25027 10.5569 -10.4361 3.90862 15.3578
-23 2 16.8456 8.92829 11.1924 -0.168965 -8.85021 -9.39988
-24 2 17.9277 8.63713 10.1294 7.74511 3.00226 -1.55375
-25 1 14.7566 15.8542 16.4215 -9.50848 16.8449 -9.38304
-26 2 13.8265 16.1715 16.4278 14.8795 -5.02546 -3.6071
-27 2 14.9162 15.569 17.3232 -2.48975 -11.4773 7.52297
-28 1 12.1331 13.4103 0.48985 -10.556 -4.43922 -13.5861
-29 2 11.9475 13.3795 18.1761 8.0664 -0.863413 7.07636
-30 2 11.3865 13.8946 0.862316 6.65844 3.98247 10.4433
-31 1 9.29843 5.44761 4.00486 3.37284 8.34248 -28.0116
-32 2 8.80378 5.24143 4.78809 -8.97197 -9.15203 12.3932
-33 2 8.61542 5.51114 3.30134 8.62356 -3.76178 8.99247
-34 1 1.79678 4.17189 11.6321 9.86643 -30.5991 16.8051
-35 2 1.62878 5.09135 11.8205 -3.04918 18.6361 6.49963
-36 2 2.25792 3.77365 12.4221 -11.5809 11.2089 -24.12
-37 1 2.02425 6.80455 8.32417 0.209126 8.78432 0.0974623
-38 2 2.41895 7.33028 9.04952 -2.4595 -11.9319 -6.9206
-39 2 1.91003 5.89259 8.64365 4.06316 7.1017 -1.03524
-40 1 5.41039 4.42866 7.97545 15.1976 -3.31539 14.1613
-41 2 5.46063 3.46886 7.81834 -3.32316 3.28084 -1.43066
-42 2 4.8072 4.83488 7.36206 -13.6118 -1.04066 -17.9483
-43 1 3.27942 2.94296 17.507 14.649 -12.38 -13.2068
-44 2 4.01307 3.22765 16.9192 -12.2988 4.29907 8.19647
-45 2 2.92414 3.72569 17.9407 -4.7152 6.06254 1.98711
-46 1 7.44402 5.32718 6.09908 -2.23439 -3.56175 -18.7368
-47 2 8.08992 5.98284 6.3762 -3.15187 6.11466 20.9447
-48 2 6.88688 5.06352 6.84221 3.51936 -1.39652 7.32666
-49 1 9.78623 6.99393 11.9838 -8.59529 -1.09594 -12.3674
-50 2 10.3445 6.45759 11.4052 1.55365 1.23763 7.43723
-51 2 9.00985 7.18223 11.4209 7.62587 2.79809 7.26056
-52 1 14.0725 3.61727 8.08367 12.8617 -8.18347 36.7285
-53 2 14.0228 4.31343 7.45005 -3.4794 19.1063 -13.5046
-54 2 14.4179 4.02628 8.91908 -9.29791 -10.4076 -21.8094
-55 1 4.59231 17.2384 3.97449 0.493238 3.33808 0.649061
-56 2 5.51414 17.4776 4.03994 12.0557 0.622386 5.90157
-57 2 4.23063 17.8039 3.28947 -7.41249 -4.06804 -9.31956
-58 1 16.4721 16.5989 10.1846 -15.657 14.3962 29.6607
-59 2 15.672 16.8273 10.736 23.5631 -12.0212 -18.4682
-60 2 16.1719 15.9965 9.50314 -9.75188 -3.46964 -7.56259
-61 1 1.98052 4.85246 0.373619 -1.44601 4.98585 -7.77412
-62 2 2.7262 5.17853 0.894803 -2.15831 4.7879 6.78517
-63 2 1.59165 5.65237 -0.0264377 4.8265 -6.05414 -1.09652
-64 1 11.6431 13.3034 16.3099 -7.83069 14.4437 11.7005
-65 2 11.0472 12.5464 16.386 4.77345 -10.1552 -4.34879
-66 2 12.2516 13.1635 15.5747 -3.53477 -7.02177 -5.05796
-67 1 10.1531 11.0326 16.9094 -23.9188 11.6521 -2.01913
-68 2 10.5087 10.1543 16.8125 9.70699 -14.9542 1.17008
-69 2 9.18648 10.9213 16.8155 11.1855 0.742098 0.22461
-70 1 11.7413 17.4552 13.4621 -1.23374 28.315 3.5075
-71 2 12.4767 17.2116 12.8888 0.8966 -9.51431 -5.30227
-72 2 11.7922 18.439 13.4864 2.17346 -17.034 -0.823798
-73 1 6.40572 9.32656 12.214 8.55802 19.8904 20.5686
-74 2 6.90308 8.91303 11.5283 8.82473 -10.1612 -21.9185
-75 2 7.05175 9.94906 12.6124 -18.2049 -7.77814 -0.199089
-76 1 16.2334 12.8098 2.68826 14.0272 -12.5996 -1.63763
-77 2 17.097 13.226 2.50419 -12.4159 2.28924 0.929092
-78 2 15.5495 13.4898 2.7216 0.770652 8.50493 2.13384
-79 1 0.665645 12.593 5.91595 32.2246 4.40393 3.59492
-80 2 0.90587 12.5095 4.99041 5.40697 -3.98614 -5.66175
-81 2 18.3758 12.6087 5.91046 -34.4951 5.63016 -3.48792
-82 1 5.23151 16.431 18.4431 -16.7943 8.81872 -4.95242
-83 2 5.79594 15.7593 18.0508 10.3373 -8.32481 3.89376
-84 2 5.47944 16.6222 0.707356 8.36178 -5.19521 1.40492
-85 1 0.571414 7.67431 4.12619 2.94709 1.59491 -2.60127
-86 2 18.6158 8.07004 3.46977 2.09916 -2.88444 -0.00351913
-87 2 1.46322 7.94524 3.84829 -2.55586 0.342718 0.201417
-88 1 3.11705 8.93424 6.4998 54.1901 -7.8337 2.25484
-89 2 3.7667 8.5317 7.12157 -13.167 10.549 -15.4875
-90 2 2.28764 8.76575 6.88741 -36.769 -1.96533 12.6863
-91 1 7.28047 10.3297 16.2671 12.2744 -1.5589 -10.8048
-92 2 6.65751 10.5384 15.5688 -5.93087 0.719661 3.96859
-93 2 6.78418 10.1979 17.0822 -4.65586 3.14184 2.44827
-94 1 11.1311 1.01006 5.00872 -4.59838 3.25637 13.1063
-95 2 11.104 1.87564 4.56859 3.00456 -5.57579 -4.19999
-96 2 10.7195 0.375584 4.41788 -1.87117 -0.379426 -13.1931
-97 1 4.37947 2.77237 13.219 1.2209 -0.528365 -1.66794
-98 2 4.72737 3.08878 14.0495 2.85744 14.0767 5.60955
-99 2 4.20383 1.85536 13.4394 -3.83295 -12.6961 -6.71285
-100 1 8.38383 10.1509 1.80871 -12.6182 20.2791 -9.41543
-101 2 8.178 10.838 2.47049 7.2019 -6.44506 -5.42193
-102 2 8.73482 9.42727 2.30684 9.9898 -17.6863 11.9989
-103 1 10.4319 1.72481 15.5562 12.4011 -4.85254 7.43664
-104 2 11.3895 1.56158 15.4091 -17.4954 3.73262 -0.131687
-105 2 10.062 2.13812 14.7716 6.37582 -0.463351 -11.2945
-106 1 2.70803 12.8564 7.7877 0.947466 12.6679 0.63847
-107 2 3.18684 13.6562 7.51328 0.350127 -6.04869 0.642024
-108 2 1.99719 12.778 7.13709 0.576803 -6.26493 0.417134
-109 1 3.70343 11.6943 5.19413 20.2082 20.004 0.0632986
-110 2 3.58824 10.8286 5.55511 -6.2763 -16.1433 9.0068
-111 2 3.08304 11.8089 4.48497 -14.3756 -1.22762 -7.56914
-112 1 6.79775 14.44 16.9261 12.4025 3.68508 -3.36544
-113 2 7.76361 14.3574 16.912 -9.58328 3.53086 0.838276
-114 2 6.54478 14.7426 16.0399 -3.94857 -4.38541 1.40645
-115 1 14.2011 14.5459 3.3522 -3.08566 -2.84615 -1.00806
-116 2 13.6596 15.3308 3.14384 3.83224 -9.07839 4.89455
-117 2 13.7292 13.9763 3.99269 1.14293 11.3016 -6.48612
-118 1 8.39096 18.1361 16.0337 -32.316 13.1552 1.22555
-119 2 8.83502 17.3455 16.3332 22.4875 -6.85104 -0.859562
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-648 2 10.4869 2.83625 2.45753 -2.48553 0.910808 2.03729
-ITEM: TIMESTEP
-50
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80494 6.94654 17.8995 24.4982 -1.06408 -3.00226
-2 2 7.9626 7.14317 18.2754 -25.5132 0.779993 7.28642
-3 2 8.754 6.09075 17.4755 -3.81212 -4.80634 -6.17786
-4 1 18.7076 8.28828 6.77862 -17.6183 19.7289 -45.7057
-5 2 0.378325 8.05756 5.8509 -9.14495 4.02657 32.4311
-6 2 0.533056 7.77742 7.41073 20.0311 -22.8668 16.2585
-7 1 8.47587 18.7144 6.8555 -15.9357 -0.720841 9.56566
-8 2 9.33674 0.260611 6.50709 17.8925 2.772 -5.71063
-9 2 7.894 0.699709 6.41588 1.40147 0.745568 -0.352682
-10 1 6.55032 1.74908 11.6806 -30.6389 -0.0206495 8.42613
-11 2 5.72229 2.20254 12.0188 30.9536 -14.8428 -8.23206
-12 2 6.26581 0.83583 11.4478 2.55871 18.5754 3.76962
-13 1 7.01034 5.66598 2.40366 42.8029 -38.9731 -13.6875
-14 2 6.35895 6.02285 2.96016 -30.9745 25.4116 27.1882
-15 2 6.9342 6.07183 1.55014 -9.7244 15.1829 -13.9093
-16 1 16.2046 10.2277 16.1038 24.2393 -12.7483 3.49627
-17 2 17.1446 10.5017 16.2161 -25.4373 -4.23616 -6.12234
-18 2 15.647 10.9645 16.3441 -0.0961828 13.5193 2.91036
-19 1 10.6483 14.9468 2.32679 16.6528 15.7411 4.7381
-20 2 10.6274 14.3584 3.09768 -0.623134 4.2367 -1.18236
-21 2 11.2712 15.6715 2.59359 -14.1521 -13.9994 -5.33424
-22 1 17.1661 8.23718 10.6306 -11.2967 1.73071 14.301
-23 2 16.7507 8.8212 11.3018 1.93853 -3.53361 -12.158
-24 2 17.9019 8.73965 10.2686 8.0864 2.26419 -0.719652
-25 1 14.7146 15.8737 16.457 -21.3602 13.4439 -13.9077
-26 2 13.7676 16.1527 16.3582 25.6738 -5.80999 2.03747
-27 2 14.7447 15.4629 17.3289 2.78446 -2.53877 0.107495
-28 1 12.1127 13.3961 0.516068 7.29043 -9.0569 -3.36162
-29 2 11.9491 13.4845 18.198 -4.88029 1.64951 11.237
-30 2 11.4672 13.8878 1.04861 1.29785 5.2885 -8.15688
-31 1 9.32313 5.46813 3.97213 7.80738 6.41636 -30.8752
-32 2 8.77956 5.22076 4.69796 -14.0602 -7.63701 27.6376
-33 2 8.66617 5.58024 3.26537 2.47672 -2.22308 0.129141
-34 1 1.75935 4.12111 11.6197 18.1342 -37.205 15.7411
-35 2 1.54791 5.00495 11.8916 -2.97584 25.4072 4.68628
-36 2 2.32145 3.72177 12.3424 -17.0092 10.631 -21.3466
-37 1 2.03979 6.80407 8.28533 9.98525 11.4794 16.6393
-38 2 2.53906 7.28349 8.98677 -9.97253 -7.08615 -13.1486
-39 2 1.84044 5.93856 8.67612 2.99865 2.8006 -7.53122
-40 1 5.41368 4.4431 7.98609 2.04847 -7.17668 -5.4397
-41 2 5.52021 3.53426 7.6768 1.69988 -8.04832 10.7211
-42 2 4.8597 4.83563 7.32005 -13.574 8.98698 -13.1921
-43 1 3.28639 2.94557 17.481 18.7711 -22.2673 -22.0629
-44 2 3.9564 3.24513 16.8336 -6.74837 -1.29983 9.82734
-45 2 3.01936 3.73284 17.9334 -14.3576 17.7403 14.3716
-46 1 7.43065 5.38409 6.1108 -4.02947 -12.3157 -7.88053
-47 2 8.04294 5.88377 6.62432 18.8075 23.5792 8.00277
-48 2 6.91671 4.96856 6.79731 -10.3369 -11.1081 4.55684
-49 1 9.79016 6.98523 11.9902 -10.4204 5.88316 -11.2143
-50 2 10.3735 6.44493 11.4296 -8.50476 3.87141 4.17676
-51 2 9.02941 7.28204 11.4255 18.3189 -8.29917 9.01359
-52 1 14.0741 3.64931 8.08693 10.5401 -0.215179 40.0548
-53 2 14.0167 4.44403 7.56769 -3.75439 10.9765 -10.3635
-54 2 14.3054 3.9684 9.00291 -5.13065 -9.75311 -28.2231
-55 1 4.53282 17.2396 3.96388 -3.36194 -12.9595 16.5635
-56 2 5.47422 17.3897 3.95236 14.0752 8.1678 -3.62607
-57 2 4.10275 17.6636 3.22639 -0.935466 5.38311 -16.6052
-58 1 16.4462 16.5922 10.2581 -38.5234 -1.88036 17.4962
-59 2 15.5721 16.6729 10.7424 33.2408 0.640367 -11.4138
-60 2 16.1948 16.0519 9.4989 1.36351 -0.703045 -4.07641
-61 1 1.99534 4.82647 0.326236 -5.72725 6.00108 -15.6714
-62 2 2.53752 5.17962 1.03714 5.87953 4.50688 4.90779
-63 2 1.76739 5.60304 -0.220726 -2.02535 -4.08014 4.56707
-64 1 11.5531 13.2812 16.3325 -4.55485 8.80091 5.86354
-65 2 11.0534 12.4701 16.4457 -6.69668 -7.45166 4.31247
-66 2 12.0841 13.1031 15.5561 8.82157 3.01133 -6.78989
-67 1 10.1577 11.0139 16.8858 -24.3839 23.6532 0.592397
-68 2 10.5791 10.1721 16.8528 10.3809 -28.4273 -2.47871
-69 2 9.20446 10.8554 16.7431 9.15295 -0.788439 1.53623
-70 1 11.769 17.4436 13.4724 -4.31264 31.1905 -3.85112
-71 2 12.3451 17.016 12.8258 4.51875 -1.42135 -0.782751
-72 2 11.9049 18.418 13.331 2.02313 -21.8103 4.25856
-73 1 6.43699 9.33747 12.2016 -14.3685 16.3251 29.571
-74 2 6.95929 8.94901 11.512 13.8657 -1.33735 -10.2504
-75 2 6.99936 9.91985 12.7612 -5.52999 -10.4188 -15.163
-76 1 16.2506 12.8362 2.68463 10.4823 17.07 -2.68352
-77 2 17.0784 13.3466 2.55935 -9.20242 -14.0812 1.4249
-78 2 15.565 13.5285 2.65461 0.126865 -8.38924 5.57615
-79 1 0.688432 12.6159 5.91845 40.3739 4.73102 13.6953
-80 2 0.965548 12.5027 5.00914 1.60296 -4.44104 -10.7732
-81 2 18.4099 12.7183 5.90627 -44.0147 0.977299 -7.7541
-82 1 5.23962 16.4285 18.4285 2.37714 -1.84876 8.0205
-83 2 5.78786 15.7427 18.0572 3.65919 -12.8888 -12.968
-84 2 5.57695 16.4825 0.678793 -3.22986 7.92557 6.36641
-85 1 0.598604 7.70507 4.14138 -20.7786 -13.2635 7.16681
-86 2 18.6305 8.09263 3.50172 -0.345103 1.12768 -4.13337
-87 2 1.46117 7.8354 3.77399 24.2365 9.84596 -7.22116
-88 1 3.12664 8.94501 6.49467 58.7355 2.96877 -21.5552
-89 2 3.79065 8.46432 7.02112 -12.6266 6.35685 -1.15291
-90 2 2.29097 8.86083 6.88074 -41.9399 -6.12221 23.1652
-91 1 7.26988 10.3368 16.2836 11.5372 -0.463039 -18.2668
-92 2 6.61986 10.5879 15.6307 -2.48374 3.02842 -3.04887
-93 2 6.78814 10.3049 17.1036 -3.00573 -3.18181 16.2709
-94 1 11.123 0.978368 5.0094 -10.4546 8.12706 3.20432
-95 2 11.0717 1.86722 4.62246 7.34447 -2.45893 1.30193
-96 2 10.765 0.419141 4.31729 -2.84542 -7.68945 -6.73121
-97 1 4.36745 2.7997 13.2283 -2.96005 27.1446 -27.16
-98 2 4.67681 3.13482 14.0684 -0.492375 -1.19152 9.60175
-99 2 4.17697 1.87548 13.305 -2.22526 -24.419 13.8486
-100 1 8.37947 10.1962 1.80259 -4.93469 16.4683 -10.3397
-101 2 8.22749 10.8872 2.46356 1.16914 -1.49574 -1.6966
-102 2 8.71062 9.47199 2.30942 8.47484 -21.3721 12.0127
-103 1 10.3811 1.71408 15.5377 20.686 0.359172 -10.6925
-104 2 11.354 1.66546 15.4316 -15.8773 -5.06945 10.6173
-105 2 10.0964 2.02238 14.6685 -5.35844 0.742925 -2.36882
-106 1 2.68357 12.8347 7.81396 4.59418 8.51704 7.17464
-107 2 3.18489 13.5948 7.4697 -3.72618 -6.19027 -0.541735
-108 2 1.90686 12.7457 7.24856 2.42229 -2.05385 -5.50174
-109 1 3.74169 11.6981 5.12659 20.4064 16.2552 5.07347
-110 2 3.6031 10.8525 5.51837 -2.34348 -17.0347 14.1119
-111 2 3.05756 11.7956 4.48632 -17.1397 4.43934 -14.0111
-112 1 6.78306 14.4202 16.945 8.30127 18.455 -2.7408
-113 2 7.70256 14.7228 17.0235 -7.00262 -4.27134 -0.857039
-114 2 6.4289 14.8468 16.1479 2.30915 -9.19793 -2.69046
-115 1 14.2185 14.5268 3.31588 -23.2154 9.18115 10.9982
-116 2 13.6682 15.2954 3.06852 12.5657 -5.26706 1.63848
-117 2 13.7604 14.1667 4.10581 9.83524 -2.33371 -14.8176
-118 1 8.44676 18.1227 16.0393 7.73472 16.3177 -1.68025
-119 2 9.01165 17.3799 16.1525 3.2644 -34.6246 10.2309
-120 2 9.11477 0.14931 15.8801 -4.9724 20.6673 -2.43491
-121 1 4.70679 1.64341 4.91058 -17.3364 -32.3489 41.2122
-122 2 3.86106 2.04855 5.10849 -6.14561 5.35271 -2.51022
-123 2 5.03045 2.1011 4.1778 23.045 28.1017 -39.82
-124 1 14.9769 12.6712 16.4491 28.5182 -25.5733 -37.1858
-125 2 14.5585 13.1664 17.1249 -24.0861 16.0366 17.7329
-126 2 14.4092 12.4828 15.6576 3.30334 14.0855 25.2157
-127 1 15.7195 18.4537 16.8862 -41.4911 -4.79998 -47.5194
-128 2 16.474 18.4695 17.416 41.6971 -5.3201 37.0536
-129 2 15.5173 17.5216 16.6763 -0.165283 4.31671 10.9236
-130 1 1.26675 1.20722 16.5821 1.91531 -3.73727 -7.96899
-131 2 2.06576 1.68562 16.7995 9.77153 8.32265 -0.296149
-132 2 0.695796 1.45596 17.2985 -12.9769 2.74169 12.7471
-133 1 18.1595 4.46894 15.9392 -8.68238 9.49864 15.6389
-134 2 18.21 4.01948 15.1094 2.12602 -9.4702 -15.5502
-135 2 0.321646 4.30297 16.4236 6.52219 -0.344151 0.382064
-136 1 12.2433 16.9631 16.1365 30.1535 25.9085 -42.0202
-137 2 11.4764 16.7912 16.6244 -43.4812 -17.6238 21.6018
-138 2 11.9609 17.1491 15.2014 5.35486 -10.4534 20.1012
-139 1 16.0404 2.55502 18.1172 12.6912 -10.4842 9.42679
-140 2 15.6589 3.39683 18.3503 -6.59057 14.1496 4.33812
-141 2 15.9441 2.46009 17.1755 -7.16214 2.08136 -15.1428
-142 1 6.70635 13.8458 10.192 -16.5385 -19.5662 -16.6234
-143 2 6.46743 13.4829 11.0519 3.62966 4.37567 6.36784
-144 2 6.41781 13.1513 9.56037 11.5929 10.5707 5.5488
-145 1 10.1419 18.3987 2.73425 -19.4638 -25.4286 12.0097
-146 2 10.2073 0.494584 2.15475 6.00155 18.7458 -18.7245
-147 2 9.2799 18.0069 2.48337 13.6051 6.39322 6.25061
-148 1 3.04438 17.7185 6.11283 5.61436 7.93422 -10.0091
-149 2 2.18521 17.5434 5.71014 -2.22655 1.93918 -4.29169
-150 2 3.60431 18.0006 5.35738 -6.06642 -9.44159 14.8188
-151 1 12.59 16.8727 7.99688 3.41749 0.26688 0.968442
-152 2 11.9163 16.1959 7.96054 -9.29683 -10.0995 -8.1817
-153 2 12.3648 17.371 8.78825 5.01363 9.11979 0.25951
-154 1 14.8925 15.2941 8.21002 11.8118 0.190541 -21.4145
-155 2 14.0466 15.7377 8.15471 -7.99071 7.70949 7.81769
-156 2 15.2804 15.4945 7.32486 -0.0803457 -7.85257 22.8773
-157 1 17.7158 18.2428 0.330134 42.1686 22.2301 9.80157
-158 2 18.5718 17.7519 0.320787 -20.6577 0.0591745 -9.59458
-159 2 18.0296 0.514827 0.540707 -19.3386 -19.3229 -5.27308
-160 1 0.848087 10.4587 1.36302 27.1846 51.9138 -28.6855
-161 2 0.125428 9.973 1.66463 -44.0007 -34.6793 17.9508
-162 2 0.450253 11.2027 0.827225 17.544 -22.8417 14.6566
-163 1 1.73752 12.2317 3.35921 -10.6222 -3.23772 -40.3174
-164 2 1.50468 11.5771 2.65039 3.80547 3.73659 24.0112
-165 2 1.78112 13.0447 2.82871 4.93945 -0.670418 11.0651
-166 1 0.61763 17.2312 4.89977 -31.3278 9.09129 49.7394
-167 2 18.753 18.067 4.93438 12.2337 -8.61092 -13.4292
-168 2 0.309388 16.8063 5.75223 19.8395 0.744545 -34.548
-169 1 1.12081 0.925337 9.40389 -12.5044 -10.6635 0.652446
-170 2 1.34187 0.581545 10.2981 -6.32089 4.74016 -12.6461
-171 2 0.253358 0.524348 9.17819 18.5788 9.22491 5.8567
-172 1 16.7331 2.36195 13.2995 -4.07693 -18.6231 24.2357
-173 2 16.9587 2.56306 12.4093 5.05193 8.99127 -27.3142
-174 2 16.5121 1.41005 13.3069 2.86591 9.33714 2.00751
-175 1 2.6752 15.8404 12.084 -17.9655 13.8891 -13.7444
-176 2 3.1007 15.4046 12.7977 10.8605 -10.5552 20.9848
-177 2 3.18035 15.6022 11.2985 0.61387 1.79975 -2.62876
-178 1 16.4324 15.6688 6.07894 -11.0906 -29.1832 8.11987
-179 2 17.3135 15.6699 6.4691 2.82688 3.86386 -3.5648
-180 2 16.3493 16.3586 5.42897 4.86465 16.2346 -9.8305
-181 1 5.78229 5.11191 11.8099 -13.8406 10.2937 3.29755
-182 2 5.26053 5.84491 12.2174 12.8802 -11.8636 -2.84442
-183 2 5.17337 4.36282 11.7377 2.58239 3.92087 3.15374
-184 1 15.1463 4.86734 0.794152 0.864651 12.4924 -33.9562
-185 2 14.9842 4.50309 1.65022 -3.17819 -5.74322 26.2661
-186 2 14.3662 5.39647 0.571272 5.91156 -4.56503 2.45287
-187 1 16.3343 16.3902 2.05204 -8.53913 3.9795 31.3204
-188 2 16.0972 16.7844 2.93864 3.99019 -13.2916 -26.145
-189 2 16.6713 17.1379 1.5654 4.18336 9.27065 -12.2854
-190 1 0.251768 4.84384 3.8243 -5.07672 -49.1083 -0.618349
-191 2 0.303365 5.75864 3.98841 7.12191 44.1717 7.46524
-192 2 0.849427 4.39339 4.43966 -1.76195 8.48948 -7.42491
-193 1 2.97026 15.0637 15.1648 0.961584 14.1925 -19.6325
-194 2 2.86359 14.8338 16.0871 -5.01806 -10.0022 10.5852
-195 2 2.57214 15.9549 15.1104 2.70735 -9.48442 0.706884
-196 1 1.14871 14.6442 9.53518 -42.8529 -19.211 3.24989
-197 2 2.06628 14.849 9.52706 28.3433 -3.949 4.37311
-198 2 1.01023 13.7361 9.90627 12.772 19.4662 -8.86837
-199 1 13.5229 16.5669 11.532 20.3549 -23.4698 16.7524
-200 2 13.3606 17.2446 10.8944 -12.6142 15.9017 -14.8664
-201 2 13.2357 15.729 11.1267 -5.06335 10.0173 1.96475
-202 1 4.64907 1.44855 0.782556 14.1843 16.2277 -15.4645
-203 2 4.13811 2.00007 0.175187 -1.198 1.13782 0.731863
-204 2 4.05002 0.760268 1.05534 -6.36237 -9.04178 10.9284
-205 1 1.45269 18.5669 11.8512 9.08594 -18.5638 20.5671
-206 2 1.3209 0.513151 12.6112 1.192 -1.45307 -0.682323
-207 2 1.82538 17.7349 12.2384 -6.22294 17.2853 -13.4176
-208 1 11.5083 10.14 3.99231 -12.3356 -6.67004 24.2683
-209 2 11.3008 10.4626 3.12291 -1.30093 6.41155 -12.7666
-210 2 12.4624 10.1697 4.04844 12.7044 -2.53047 3.95194
-211 1 8.22637 12.1595 3.70182 22.1984 -6.43536 -24.1249
-212 2 9.06359 12.543 3.994 2.39995 3.52197 1.898
-213 2 7.64229 12.2644 4.4292 -22.7553 4.87752 31.4773
-214 1 14.5041 4.04055 3.28708 -18.3332 1.47774 -0.327682
-215 2 14.9873 3.94029 4.11097 10.9182 2.80533 4.02706
-216 2 13.7169 4.55783 3.53097 2.05743 -3.46177 -0.871318
-217 1 5.62743 1.64825 7.52429 33.006 28.3977 -54.9531
-218 2 5.01294 1.12929 7.98513 -35.2623 -28.0367 23.7041
-219 2 5.43705 1.49837 6.5464 4.70081 6.15592 32.4881
-220 1 17.8649 1.10253 4.84999 -3.85271 -3.04411 9.89583
-221 2 18.5316 1.48406 4.28754 10.0589 0.579138 -13.4652
-222 2 17.9089 1.63153 5.65146 -2.44801 0.268727 5.2117
-223 1 6.82865 9.41118 4.50161 13.9732 -1.80028 18.7676
-224 2 6.94383 9.68391 5.43824 -8.65407 -5.40133 -16.2957
-225 2 7.70845 9.07477 4.25578 -5.27921 1.965 -0.840285
-226 1 2.66065 14.8943 1.98186 -2.57221 -9.24308 25.7982
-227 2 3.31586 14.7955 2.69868 -8.68087 -2.61777 -7.29774
-228 2 3.12007 15.367 1.30687 7.03004 7.53846 -18.6884
-229 1 17.3318 12.9277 13.2024 14.566 -8.41998 -6.98679
-230 2 16.4646 13.2932 13.3909 -3.11164 10.4066 0.365823
-231 2 17.9245 13.6681 12.9725 -15.6789 -3.68206 1.74475
-232 1 14.9332 10.5631 1.42248 26.9386 23.5346 15.1493
-233 2 15.5074 11.3103 1.7869 -22.4798 -24.8917 -12.2482
-234 2 14.0193 10.8096 1.5708 -2.19259 1.9486 -0.294463
-235 1 5.71089 6.73608 4.5629 -4.22281 28.118 -3.03355
-236 2 5.94827 7.69445 4.64343 -4.82413 -18.183 -7.3163
-237 2 6.31292 6.28304 5.16113 4.14578 -2.25186 0.1588
-238 1 7.97883 8.3192 10.3001 7.8407 -5.86676 -34.7961
-239 2 8.53275 9.01778 9.91692 4.61581 1.53144 9.76809
-240 2 7.67805 7.86001 9.48783 -4.88471 -0.599295 18.8237
-241 1 13.4226 18.4487 5.72909 4.08913 1.21656 -6.98532
-242 2 12.585 0.250804 5.52036 7.76092 4.80861 -0.84516
-243 2 13.2097 17.9386 6.50687 -2.642 -10.6174 11.5339
-244 1 0.0869602 2.62265 0.223952 -9.8031 -15.3274 -6.51765
-245 2 17.9117 2.88521 18.4333 -9.97249 -6.92357 5.22107
-246 2 0.604672 3.41479 0.198655 20.2406 16.0872 6.75582
-247 1 12.7806 11.0275 9.75202 47.836 -29.2198 23.6504
-248 2 11.892 10.9606 9.4924 -44.5823 -3.62186 -10.7645
-249 2 12.9839 10.1194 10.1272 -4.83434 23.2951 -13.1663
-250 1 0.705171 12.1501 11.0469 -11.5221 2.5881 -10.739
-251 2 18.3743 12.1368 11.1638 13.8029 4.27958 5.25964
-252 2 1.13401 12.4861 11.8379 -3.00537 2.27024 12.2218
-253 1 5.1174 7.31342 13.4172 11.1181 3.69095 0.765545
-254 2 5.61979 7.99643 12.9358 -2.94992 -2.73128 4.30069
-255 2 5.6521 7.15272 14.218 -5.77355 -1.15348 -7.33249
-256 1 1.197 6.86571 11.8595 38.3077 26.916 14.5555
-257 2 0.451078 7.27927 11.4324 -8.7071 4.85333 -5.01967
-258 2 1.83731 7.62187 12.0983 -31.0022 -32.2106 -6.42275
-259 1 15.4885 9.63727 12.3206 16.478 -29.8614 -10.1392
-260 2 15.1661 10.5006 12.1398 -12.0715 29.4427 -0.903292
-261 2 15.2587 9.41843 13.2151 -2.74274 1.51694 14.7591
-262 1 16.5678 12.6919 5.49509 2.68502 5.28083 21.2685
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-529 1 18.506 14.6308 2.17255 -30.1365 -0.614545 -1.61255
-530 2 0.727688 15.0378 2.26332 7.05 8.92743 1.17189
-531 2 17.7886 15.3173 2.20949 19.3309 -8.24877 -2.15246
-532 1 9.97566 2.72581 12.9114 -11.2099 12.673 12.9937
-533 2 9.86165 2.06107 12.2382 3.86591 -12.7401 -14.4562
-534 2 9.16654 3.26167 12.8314 9.11555 0.77907 4.27596
-535 1 2.93178 8.92582 13.081 1.70152 2.66119 1.53014
-536 2 3.14805 9.86555 12.9479 4.31652 -6.20308 -1.56758
-537 2 3.73073 8.51399 13.4597 -8.92719 0.122715 -5.32652
-538 1 3.2497 8.49808 3.73135 7.7637 26.6897 -66.399
-539 2 3.59457 9.35475 3.3251 -8.07179 -35.8245 7.88572
-540 2 3.32757 8.66083 4.63283 0.688531 4.50937 55.9505
-541 1 5.66796 7.21231 8.59238 -0.641232 -8.3741 -2.33168
-542 2 5.55885 6.25431 8.52804 10.6614 2.37054 -1.78385
-543 2 4.98671 7.4468 9.22816 0.961703 9.61661 1.51464
-544 1 14.8738 1.42122 1.93778 -12.939 -8.09002 14.9013
-545 2 14.5066 2.19936 2.41013 13.5309 -5.26917 -12.7438
-546 2 15.3961 1.64306 1.16722 2.80937 13.5796 -4.98575
-547 1 8.4154 15.1394 0.773463 -1.23857 3.93157 -9.75401
-548 2 9.15191 15.1483 1.39458 4.79594 -7.97678 6.77178
-549 2 7.72939 14.5584 1.13871 1.01453 -0.106788 3.48853
-550 1 15.5631 1.364 7.19799 20.5383 14.1474 18.9399
-551 2 14.9704 0.811359 6.72127 -20.082 -15.4085 -14.9718
-552 2 15.0111 2.04928 7.59859 -2.39038 6.78983 -5.63995
-553 1 5.04086 13.0229 18.4653 -16.526 -4.40388 -18.1368
-554 2 5.51186 13.0765 0.64315 8.46246 3.02378 17.117
-555 2 5.66208 13.3388 17.7987 -1.33855 -1.44241 4.73678
-556 1 15.3891 8.54048 18.1286 -6.10206 -9.0298 20.9903
-557 2 15.6702 9.06907 17.396 9.32842 15.5064 -17.6225
-558 2 15.3407 9.15597 0.239346 -3.25407 -2.5962 -5.00154
-559 1 12.0788 3.07289 18.3192 12.549 -10.6185 1.49283
-560 2 12.5729 2.60825 0.359083 -9.10594 9.02489 11.6275
-561 2 12.4194 2.60778 17.5512 -7.87867 2.96301 -9.52933
-562 1 13.1665 12.6793 5.14706 7.93439 -3.9476 12.1924
-563 2 13.7696 11.9755 4.86963 -4.91093 -2.83846 -5.3825
-564 2 13.2489 12.6724 6.11347 -1.2685 5.53825 -1.32442
-565 1 6.04116 7.20215 0.12064 7.04453 6.18255 -12.3628
-566 2 5.83851 8.12748 -0.154348 1.72696 -16.7644 14.2262
-567 2 5.20617 6.73813 0.252386 -0.898724 4.83199 2.26117
-568 1 17.6547 15.8889 14.9543 35.0528 -4.14946 21.8068
-569 2 16.7907 16.2722 15.0644 -14.9966 1.76464 -15.1201
-570 2 17.9353 15.7106 14.0428 -17.4402 7.26196 -6.43436
-571 1 13.1733 0.917277 16.6395 -12.3557 8.76343 2.76166
-572 2 14.0527 0.785776 16.9891 12.1183 -2.33791 -0.0845054
-573 2 12.8033 0.0287439 16.599 0.155899 -2.85039 -4.8341
-574 1 10.9713 14.5555 7.36537 -14.2255 -14.9035 9.86762
-575 2 10.1709 14.1495 7.79489 23.622 7.7433 -12.5051
-576 2 11.716 13.9517 7.54396 -5.74804 5.50666 -0.0050929
-577 1 17.5337 8.50243 2.08938 -5.40396 -31.7286 -5.54565
-578 2 16.6651 8.377 2.51924 11.1588 5.07358 -2.60802
-579 2 17.6234 7.66639 1.54889 -0.0314299 30.6214 9.39113
-580 1 12.3599 7.90174 1.98937 3.23567 -16.3128 -6.49447
-581 2 11.7961 8.65526 1.85661 -2.62113 17.411 2.96359
-582 2 12.056 7.28247 1.30894 3.22552 -0.339632 3.88847
-583 1 11.9987 14.6627 10.3756 12.942 21.9862 15.1728
-584 2 12.1481 13.8459 9.95801 9.02096 -31.6093 -18.7525
-585 2 11.0572 14.7574 10.3761 -24.4084 6.55121 -1.49817
-586 1 6.83545 6.97591 15.5496 -11.1581 -18.4558 -7.96595
-587 2 7.75433 6.91064 15.3306 20.697 -3.79434 -9.10488
-588 2 6.829 7.75126 16.0755 -7.29309 23.7102 19.2635
-589 1 8.01446 4.61093 13.3684 -42.1501 -10.3174 -21.1074
-590 2 7.18404 4.82769 12.8493 26.4504 -9.34552 12.0218
-591 2 8.34807 5.45326 13.6307 9.05324 16.4922 6.04122
-592 1 13.4266 12.1814 14.3212 -6.42777 -0.785601 -11.9683
-593 2 13.0158 11.3184 14.1828 2.17743 -6.12306 4.21948
-594 2 13.8675 12.3621 13.4761 -0.124998 4.48227 1.48561
-595 1 14.6825 9.43166 7.27492 9.85972 28.3832 27.9741
-596 2 15.5174 9.92891 7.46534 -14.0141 -13.1604 -8.13985
-597 2 14.0576 9.79435 7.94424 7.51867 -12.8522 -19.303
-598 1 12.7091 16.9592 3.18265 16.188 -54.3303 -7.24671
-599 2 12.7269 17.2341 4.07879 2.36138 14.6014 27.6129
-600 2 12.279 17.6213 2.6979 -21.2589 39.1636 -23.5451
-601 1 1.03636 7.13727 17.3765 4.75158 -4.20474 15.7377
-602 2 0.172257 7.41544 17.719 4.25282 -10.0113 -2.57097
-603 2 1.1139 7.5113 16.5007 -3.03142 8.85376 -8.54904
-604 1 12.882 5.00728 15.6915 -13.3168 2.35737 2.40623
-605 2 13.5933 4.38686 15.8029 14.6532 -13.0711 -0.480408
-606 2 13.3236 5.8608 15.7721 -0.35756 9.80313 -2.71263
-607 1 2.42233 3.36085 5.14652 -1.4819 -20.4954 -28.2661
-608 2 1.78479 3.2289 5.83557 -10.283 -5.3637 15.3955
-609 2 2.79623 4.21009 5.29825 15.429 26.5106 10.9541
-610 1 8.29403 11.1124 13.578 -10.7346 17.3121 -71.8204
-611 2 8.44225 10.8317 14.4188 2.94407 -17.9634 86.1576
-612 2 9.02074 10.6663 13.1421 6.44484 1.50589 -14.4967
-613 1 12.9406 1.47026 13.2897 0.354478 -37.8914 22.4103
-614 2 13.6523 1.40022 12.6671 11.2026 2.70228 -18.849
-615 2 12.6313 2.34545 13.2159 -11.96 35.388 -6.53093
-616 1 6.51021 13.5896 2.17003 14.8824 -7.80817 -21.2989
-617 2 5.87965 13.8406 2.83705 -10.6705 6.78718 16.3658
-618 2 7.14425 12.9838 2.58896 -6.69863 7.51381 1.45504
-619 1 15.9112 6.50963 12.6885 16.1371 8.47906 -9.98075
-620 2 16.4229 7.02402 12.0187 -10.4906 -13.771 14.0264
-621 2 16.4535 6.54884 13.5054 -11.4677 1.21509 -6.34034
-622 1 16.8027 0.705691 9.58115 1.1294 19.8318 -8.72086
-623 2 16.927 18.412 9.70296 -4.50862 -18.5326 4.35013
-624 2 16.4766 0.834017 8.66778 -1.09927 -3.21438 5.98018
-625 1 6.10776 11.6244 8.30817 -7.08025 31.3016 10.3571
-626 2 5.31117 11.3633 8.78813 -2.85933 -0.839224 -1.79107
-627 2 6.50869 10.8152 8.04097 10.2317 -24.1838 -9.43106
-628 1 2.82434 8.71866 0.367104 27.0695 8.27339 20.5452
-629 2 2.22535 8.20379 18.5266 -22.1964 -28.7808 -30.261
-630 2 2.24775 9.38106 0.731441 -2.19807 14.7641 10.188
-631 1 10.1092 10.4559 6.56308 -0.703462 -11.3062 5.02538
-632 2 10.4957 9.70218 7.03882 1.80116 3.11275 -0.176711
-633 2 10.5447 10.4553 5.70619 3.2422 0.610478 -8.25928
-634 1 6.77867 15.7679 6.62657 -1.68281 -11.8864 -9.65654
-635 2 7.19346 15.995 7.46341 4.74707 6.17504 0.549944
-636 2 7.26738 16.2069 5.90636 -4.84487 7.71134 8.89334
-637 1 6.4599 12.9833 5.69613 7.9309 12.6721 2.99822
-638 2 6.6611 13.9194 5.88765 -3.42976 -10.7335 1.27405
-639 2 6.10779 12.6203 6.51977 -0.735551 -2.83601 -1.42622
-640 1 16.7784 12.5316 9.7686 6.64513 16.9355 2.79564
-641 2 16.9553 11.9755 9.0112 -1.14761 -14.6768 -5.4217
-642 2 17.3143 13.3158 9.58219 -8.26404 -2.19889 6.01862
-643 1 6.14902 2.92407 2.76687 9.25618 8.55881 7.16487
-644 2 6.44579 3.84137 2.53376 -9.69316 -20.3131 -2.03165
-645 2 5.73381 2.47389 2.01355 1.00911 7.28801 -3.60537
-646 1 10.8507 3.14979 3.2526 -8.20022 -5.11042 -1.435
-647 2 10.2526 3.87795 3.44424 2.28516 4.24005 3.08111
-648 2 10.4324 2.67577 2.52169 3.50832 1.84172 1.62718
-ITEM: TIMESTEP
-60
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.82699 6.8727 17.8888 7.11742 1.34647 0.262135
-2 2 7.99 7.13914 18.2565 -12.0864 4.19935 8.4109
-3 2 8.62901 6.07007 17.4227 -0.244169 -11.025 -10.1388
-4 1 18.7394 8.29949 6.7561 2.34576 -2.93089 -42.9257
-5 2 0.440553 7.9626 5.87052 -19.1153 18.5732 27.9896
-6 2 0.571955 7.78688 7.39134 9.59653 -12.4008 18.4821
-7 1 8.51178 18.783 6.87295 -6.05415 -5.58023 12.25
-8 2 9.39304 0.279078 6.53812 12.1519 1.3365 -4.9205
-9 2 7.9628 0.741428 6.37316 -1.87647 6.654 -3.74148
-10 1 6.53357 1.7197 11.6944 -32.7429 -8.61455 3.24653
-11 2 5.73579 2.18358 12.0739 27.4882 -10.0969 -10.5409
-12 2 6.18445 0.855878 11.3477 8.95005 26.2974 10.8481
-13 1 6.96535 5.62987 2.3961 35.6431 -32.0928 -15.0783
-14 2 6.38293 5.93218 3.05619 -24.6612 16.4463 30.6134
-15 2 6.84916 6.21974 1.66578 -5.97717 13.8881 -18.7681
-16 1 16.1974 10.2298 16.1222 0.837184 6.4903 1.28091
-17 2 17.0743 10.6189 16.0747 2.49014 -9.13099 -5.48379
-18 2 15.6463 11.0038 16.2733 -2.87215 -2.05097 1.79245
-19 1 10.6702 14.9469 2.31164 21.9083 12.0632 13.3283
-20 2 10.6818 14.2862 3.02723 -4.43621 6.7471 -1.73288
-21 2 11.263 15.6645 2.64965 -13.2726 -10.9824 -6.65814
-22 1 17.1701 8.22403 10.7142 -10.4028 1.03109 3.96163
-23 2 16.5672 8.79102 11.2349 7.05768 -1.94337 -2.70487
-24 2 17.9333 8.77716 10.499 4.44622 1.4788 -2.07857
-25 1 14.6797 15.9035 16.4693 -22.461 3.39408 -16.7947
-26 2 13.7484 16.2021 16.2951 24.3498 -9.2952 11.1
-27 2 14.6463 15.3225 17.2482 2.4047 10.3841 -3.14234
-28 1 12.1037 13.3669 0.54665 -3.27844 11.868 -6.89748
-29 2 11.8248 13.5865 18.2899 5.63772 -9.83511 -2.25753
-30 2 11.6388 14.0254 1.08354 0.310925 -7.08728 5.11983
-31 1 9.3344 5.48343 3.92748 33.8763 5.32583 -18.4372
-32 2 8.84687 5.22044 4.68611 -23.4915 -4.94858 24.7343
-33 2 8.7079 5.56619 3.20676 -14.265 -0.820383 -3.61874
-34 1 1.71101 4.06482 11.6122 14.6912 -29.1046 6.03323
-35 2 1.58258 4.96723 11.8918 -1.25551 20.6962 3.43651
-36 2 2.34968 3.65386 12.2459 -15.6865 7.58906 -11.285
-37 1 2.0576 6.82445 8.24528 12.7796 11.6573 13.2587
-38 2 2.61911 7.2356 8.94539 -14.081 -6.70064 -12.0447
-39 2 1.89349 5.9205 8.55263 1.83531 2.80349 -1.77694
-40 1 5.39864 4.45401 7.95786 1.68333 5.33174 7.59028
-41 2 5.55249 3.50745 7.87389 -3.64833 -7.88894 -5.24716
-42 2 4.83854 4.74959 7.2381 -8.525 -1.92619 -10.156
-43 1 3.30216 2.93412 17.4505 12.3495 -29.8256 -18.8762
-44 2 3.92727 3.3713 16.8479 -0.637689 -1.64749 6.41076
-45 2 2.89532 3.6118 17.959 -11.8167 26.1488 16.8317
-46 1 7.4312 5.4352 6.15055 3.3909 -0.433751 -53.1737
-47 2 7.92374 5.97877 6.73644 15.9967 14.3411 25.9486
-48 2 6.95714 4.77392 6.61797 -10.969 -14.5624 25.0012
-49 1 9.79304 6.98632 12.0044 -11.2776 3.50532 -30.3595
-50 2 10.3262 6.37648 11.4616 -6.26095 5.52929 9.55968
-51 2 9.10346 7.3395 11.3719 14.604 -9.64535 21.0978
-52 1 14.0819 3.68689 8.0984 5.37498 8.43639 24.1843
-53 2 13.9041 4.52495 7.65095 -1.63712 -2.30615 -0.914734
-54 2 14.2511 3.92795 9.04472 -1.39906 -3.736 -24.3353
-55 1 4.49163 17.2405 3.95076 10.4122 -13.5126 12.545
-56 2 5.41424 17.4498 3.85674 17.5711 4.37719 2.71306
-57 2 4.10795 17.4238 3.10711 -15.6864 12.0721 -17.6618
-58 1 16.4063 16.5742 10.3304 -30.4876 -1.09383 10.2792
-59 2 15.5552 16.587 10.8552 23.7267 -0.690427 -17.666
-60 2 16.1781 16.1401 9.48726 -2.06021 -0.342568 9.10707
-61 1 2.01216 4.81629 0.267482 -15.744 -7.33716 -25.0709
-62 2 2.32092 5.21812 1.07081 12.8803 9.20197 12.7852
-63 2 1.84588 5.54667 -0.35429 -3.07657 2.24499 6.46529
-64 1 11.4525 13.2643 16.3577 0.360612 25.402 13.2121
-65 2 11.0472 12.4174 16.5451 -7.76012 -9.6277 -2.94397
-66 2 11.9986 13.1376 15.5855 6.89063 -5.57893 -10.2697
-67 1 10.1527 10.9848 16.8633 -20.103 19.6526 2.73515
-68 2 10.5885 10.1542 16.8545 15.6291 -29.738 -2.50548
-69 2 9.22545 10.7635 16.7018 -0.592014 4.00252 0.856412
-70 1 11.7907 17.4531 13.47 6.77179 16.9038 -5.30963
-71 2 12.2429 16.8403 12.875 5.23267 3.61287 1.34276
-72 2 12.1771 18.3441 13.2664 -10.6628 -13.9509 7.62196
-73 1 6.44648 9.35189 12.2088 11.1766 16.4313 12.1054
-74 2 7.06476 9.1188 11.5034 -9.94127 -5.08631 1.40965
-75 2 6.99588 9.90362 12.7958 -7.62877 -4.94562 -4.27954
-76 1 16.2706 12.8594 2.68209 -1.75731 9.60563 4.91889
-77 2 17.1141 13.3556 2.57766 -16.4869 -7.21292 0.814827
-78 2 15.5397 13.5204 2.75856 19.4288 -8.85346 -2.79343
-79 1 0.706006 12.6575 5.91598 14.3848 1.31093 7.35726
-80 2 1.05127 12.3982 5.06653 10.4666 0.953953 -14.2919
-81 2 18.4268 12.7017 5.73438 -31.2224 -1.2993 2.30782
-82 1 5.26466 16.4058 18.4218 -16.1073 15.9927 3.08559
-83 2 5.67174 15.6665 17.9813 11.5666 -13.4602 -0.82172
-84 2 5.61268 16.4896 0.669718 7.09967 -3.66518 0.290508
-85 1 0.630514 7.71832 4.14439 -40.0144 -22.0429 16.8318
-86 2 18.6762 8.08291 3.48621 -5.56982 2.47832 -6.04635
-87 2 1.47362 7.93412 3.82987 48.6931 13.8203 -16.755
-88 1 3.15187 8.95984 6.48267 23.8542 8.38798 -14.0929
-89 2 3.71388 8.45844 7.06344 9.53544 -4.30832 6.22463
-90 2 2.31458 8.97258 6.8974 -32.9047 0.579586 11.7619
-91 1 7.26503 10.3427 16.2788 17.1997 0.0580756 -23.1821
-92 2 6.56569 10.7121 15.7432 -4.58149 2.66195 0.233626
-93 2 6.94547 10.3415 17.17 -9.40627 -4.59594 18.3856
-94 1 11.082 0.946861 5.00581 6.19269 9.74659 5.8053
-95 2 11.2852 1.82567 4.65658 -6.55006 -0.520752 -0.877191
-96 2 10.8571 0.430046 4.22808 -5.9868 -5.86677 -2.53499
-97 1 4.345 2.8292 13.2132 -1.27186 28.7368 -8.62995
-98 2 4.51529 3.21096 14.0791 1.17168 5.0352 0.572822
-99 2 4.2316 1.91147 13.3845 -6.13817 -32.6591 5.85186
-100 1 8.38376 10.2307 1.79685 4.09005 3.74222 -19.3624
-101 2 8.31491 10.9253 2.45197 -4.24337 3.92137 10.2746
-102 2 8.66929 9.45546 2.26885 2.27917 -12.8064 10.4703
-103 1 10.3305 1.70894 15.5022 6.01592 -1.55552 8.18831
-104 2 11.2875 1.57757 15.6324 -10.5356 -0.805047 -6.9053
-105 2 10.1546 1.87921 14.5629 5.4285 2.19916 1.25738
-106 1 2.65797 12.824 7.8537 2.67737 0.310449 -2.88199
-107 2 3.19441 13.4775 7.37699 -0.834696 -1.21778 5.43137
-108 2 1.94106 12.6113 7.24505 -1.36647 0.43678 -0.0339739
-109 1 3.78494 11.7026 5.05983 17.7759 13.7966 10.32
-110 2 3.63161 10.9725 5.64962 -3.29006 -9.81966 6.20688
-111 2 3.00915 11.823 4.52928 -13.3129 -0.91097 -10.8894
-112 1 6.77794 14.436 16.9596 -4.81268 9.99067 -5.99614
-113 2 7.54793 15.0018 17.1111 -0.926912 -4.93073 -4.17577
-114 2 6.38498 14.6674 16.0968 9.73202 -0.180074 3.30595
-115 1 14.2221 14.5157 3.27778 -13.9298 6.06594 9.9851
-116 2 13.8151 15.3779 3.06073 2.11094 -9.8452 8.88116
-117 2 13.8089 14.1856 4.11 4.80477 6.02161 -17.3229
-118 1 8.54544 18.1123 16.0497 -51.2002 16.193 -5.03192
-119 2 8.97127 17.2819 16.1484 30.3531 -21.0569 10.3371
-120 2 9.10378 0.243275 16.0887 21.8256 4.58901 -4.15396
-121 1 4.6724 1.65079 4.89395 -0.428695 -35.2982 26.3678
-122 2 3.9342 2.19791 5.10489 -21.2256 11.2309 2.3914
-123 2 5.17375 2.14476 4.28849 23.1392 22.1006 -30.0951
-124 1 14.9936 12.6291 16.4673 -19.77 11.4375 -24.1827
-125 2 14.4795 13.0601 17.1383 2.64859 2.32978 20.7439
-126 2 14.3496 12.6271 15.7247 18.4778 -8.83273 3.74622
-127 1 15.7172 18.4491 16.8771 -38.7365 1.31848 -37.9731
-128 2 16.4119 18.3751 17.4758 43.0193 1.36234 40.9307
-129 2 15.3332 17.5625 16.8778 1.44654 -2.1141 -5.88546
-130 1 1.31769 1.23679 16.6144 -6.54563 -5.62507 -9.64947
-131 2 2.12749 1.70533 16.7963 11.1847 9.69542 4.67012
-132 2 0.698368 1.60678 17.2434 -6.22801 1.29783 7.94738
-133 1 18.1828 4.42633 15.9571 -10.2445 4.38521 4.02875
-134 2 18.0727 3.95797 15.1342 -1.32851 -5.12675 -7.69371
-135 2 0.442412 4.30859 16.2307 9.57607 0.794437 2.0974
-136 1 12.2114 16.9885 16.1505 19.3184 14.9656 -43.0527
-137 2 11.4192 16.582 16.4369 -30.1172 -13.2398 21.5491
-138 2 12.0643 17.0779 15.1772 3.25614 1.68146 17.8786
-139 1 16.0795 2.58494 18.1555 11.3664 -10.2705 19.274
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-648 2 10.3998 2.55919 2.55618 -0.935454 8.00813 2.52947
-ITEM: TIMESTEP
-70
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.83052 6.78564 17.8747 4.81039 14.7119 7.93216
-2 2 8.02044 7.08583 18.306 -2.95347 -6.04078 -1.17349
-3 2 8.57794 6.09723 17.2713 -4.49598 -11.7014 -7.63976
-4 1 0.124161 8.31212 6.74558 -2.09679 -1.27724 -21.4903
-5 2 0.320991 8.02726 5.80661 -3.30063 7.0305 29.7013
-6 2 0.593986 7.72695 7.35611 1.84479 -1.64007 -4.64643
-7 1 8.55341 0.214487 6.89794 4.20955 -4.60902 11.3327
-8 2 9.45965 0.255338 6.58274 3.95615 -0.229119 -0.443755
-9 2 8.09377 0.850204 6.35793 -6.3823 8.35705 -5.64785
-10 1 6.52177 1.69631 11.7106 -29.0447 -4.52087 -3.66773
-11 2 5.85029 2.25877 12.1616 13.2184 -10.2105 -7.98022
-12 2 6.00884 0.936302 11.3174 15.6542 21.0994 14.986
-13 1 6.92822 5.5902 2.37948 23.4336 -17.8876 -5.1013
-14 2 6.5261 5.8779 3.18071 -18.514 8.45901 19.042
-15 2 6.74676 6.28055 1.75003 -1.36947 6.04298 -15.8103
-16 1 16.1916 10.2374 16.1412 -24.0328 -6.0953 4.14694
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-547 1 8.5607 15.0611 0.725284 0.46926 -2.1008 2.83341
-548 2 9.29259 14.9147 1.35885 -7.99161 6.01774 -7.32206
-549 2 7.81927 14.5289 1.05772 1.7687 -2.35649 0.826934
-550 1 15.4921 1.3993 7.20702 14.746 2.01238 2.95597
-551 2 14.8484 0.891915 6.72418 -10.4472 -9.96976 -7.88743
-552 2 15.1077 2.27361 7.28199 -8.00989 7.94424 8.07076
-553 1 5.01058 12.9585 18.4386 -15.8567 -4.4202 8.08993
-554 2 5.4193 13.0053 0.667327 2.46468 -0.195888 1.58163
-555 2 5.59523 13.4446 17.8643 8.60291 1.11734 -4.66644
-556 1 15.4019 8.61725 18.0949 -10.0539 -8.80276 13.7753
-557 2 15.8344 9.23888 17.5182 6.53635 7.63687 -15.5634
-558 2 15.1418 9.16559 0.203922 1.58583 0.47418 3.18719
-559 1 12.0525 3.11208 18.2861 7.73999 -14.4321 9.61497
-560 2 12.4007 2.82569 0.495607 -5.57788 10.1171 1.38067
-561 2 12.4066 2.43321 17.7002 -1.56388 4.26076 -9.69121
-562 1 13.1688 12.6857 5.1494 7.31226 -7.20074 3.10637
-563 2 13.4985 11.8462 4.78426 1.65488 6.62932 1.41885
-564 2 13.3525 12.6203 6.1046 -3.90991 6.43934 -4.24709
-565 1 6.08926 7.21668 0.130178 -1.88627 11.2856 16.2629
-566 2 6.12641 8.19603 18.8427 -2.9512 -23.7133 -6.32338
-567 2 5.32645 6.95656 0.679872 3.54107 -2.60359 -10.7249
-568 1 17.6547 15.8703 14.9132 16.2429 2.82715 17.6162
-569 2 16.6953 15.9075 15.0555 4.78919 3.7515 -14.6122
-570 2 17.9345 15.7768 13.9856 -18.469 -1.14955 -2.42085
-571 1 13.1468 0.885591 16.7291 -10.7864 15.024 2.10847
-572 2 14.1008 0.813897 16.7431 10.5998 -4.62802 3.60151
-573 2 12.8375 18.6536 16.4909 -4.88764 -9.34618 2.57866
-574 1 10.8908 14.4992 7.43136 -2.2343 -7.03539 12.0134
-575 2 10.0835 14.2065 7.92308 22.5278 2.1252 -13.3834
-576 2 11.6003 13.8396 7.60224 -11.7269 11.3777 -3.99947
-577 1 17.6181 8.42363 2.12766 -11.9935 -3.6797 -6.77545
-578 2 16.7343 8.37762 2.55285 14.0369 1.72981 -7.6286
-579 2 17.5632 7.81953 1.35766 3.76606 6.32419 13.0143
-580 1 12.3929 7.83138 2.01819 4.71096 17.5308 0.40727
-581 2 12.1717 8.7272 1.7221 -1.13772 -2.1217 4.67191
-582 2 11.9464 7.25327 1.39471 0.282935 -6.68024 -6.10503
-583 1 12.0275 14.6478 10.4009 38.9809 -24.2439 -10.9711
-584 2 12.337 14.044 9.6932 -4.28518 13.1756 12.472
-585 2 11.1105 14.7441 10.2592 -43.0899 4.37787 -4.57767
-586 1 6.8265 6.93238 15.5327 -27.6581 -7.97269 5.64053
-587 2 7.73103 7.08984 15.3178 26.4357 1.09681 -7.32033
-588 2 6.59533 7.63547 16.1384 -2.46814 3.13878 5.80205
-589 1 7.96021 4.51991 13.281 5.98272 36.635 4.98876
-590 2 7.18773 4.72006 12.7149 7.22552 -5.34662 5.9239
-591 2 8.2239 5.40342 13.6709 -8.7699 -31.8396 -11.1478
-592 1 13.3799 12.1942 14.3144 0.413244 -2.26196 2.0512
-593 2 13.2473 11.2333 14.3131 -4.23433 1.2327 0.0241848
-594 2 13.7366 12.3802 13.4362 1.03232 3.06063 -1.77089
-595 1 14.6196 9.43974 7.2819 12.1284 19.1611 12.5008
-596 2 15.4631 9.9012 7.50833 -13.143 -10.3991 -7.78335
-597 2 13.9498 9.89967 7.80701 0.241302 -5.62146 -3.59828
-598 1 12.6688 16.8855 3.24635 -1.47445 -34.5545 -0.541717
-599 2 12.9124 17.3724 4.01195 4.0393 16.1159 25.6755
-600 2 12.6994 17.4999 2.53895 -2.71389 24.0914 -25.4271
-601 1 1.00064 7.12258 17.3474 25.8989 -13.4919 10.9638
-602 2 0.199171 6.81692 17.7654 -17.9333 6.12878 2.90109
-603 2 0.781412 7.72916 16.646 -4.92956 7.36441 -13.84
-604 1 12.947 4.88013 15.7213 -21.2986 7.3754 -0.931645
-605 2 13.7769 4.45629 15.8524 19.8874 -20.9291 -0.114876
-606 2 13.1805 5.80207 15.7513 2.74699 20.2475 2.05037
-607 1 2.36441 3.38825 5.1495 13.4973 -9.76059 -50.575
-608 2 1.87697 2.96062 5.81278 -27.3053 -18.1487 33.2377
-609 2 2.7907 4.09602 5.58982 16.1263 32.9476 11.4061
-610 1 8.23368 10.9868 13.6471 -16.5646 12.9957 -7.98974
-611 2 8.32411 10.9316 14.5895 -0.490848 -4.77914 16.6738
-612 2 9.07298 10.6867 13.3074 11.7511 -8.07538 -9.61613
-613 1 13.0107 1.52025 13.2616 -13.3177 -0.0328213 18.9383
-614 2 13.4383 1.61013 12.4179 13.267 -2.68379 -13.3373
-615 2 12.5185 2.34771 13.3673 3.11016 -7.04189 -1.75869
-616 1 6.59377 13.5764 2.15874 -7.12741 11.9903 -27.1264
-617 2 6.00679 13.9468 2.8128 -10.8754 6.0075 10.3445
-618 2 7.2163 13.0692 2.66145 9.56033 -10.8956 7.78491
-619 1 15.8548 6.42593 12.5881 24.8624 13.3217 16.2273
-620 2 16.4838 6.96617 12.0488 -16.1868 -9.65605 6.77151
-621 2 16.2214 6.49686 13.512 -7.09801 -2.27572 -23.2114
-622 1 16.7956 0.692247 9.54535 7.46915 17.7641 2.49637
-623 2 16.5452 18.5156 9.96298 -0.0131793 -20.516 -0.238231
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-625 1 6.11318 11.627 8.27064 9.91462 44.2797 -2.20509
-626 2 5.35292 11.2978 8.70378 -29.3613 -6.33495 17.8965
-627 2 6.52877 10.8496 7.97791 23.4734 -34.8725 -13.0112
-628 1 2.81389 8.67751 0.381383 10.1752 -8.74242 -1.84173
-629 2 2.33278 8.32184 18.2713 -4.10181 -2.8979 1.44899
-630 2 2.25425 9.35695 0.757627 -6.74555 6.18422 5.10447
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-633 2 10.3499 10.3203 5.64027 4.41826 3.29106 -4.73543
-634 1 6.84727 15.7748 6.6764 -14.7135 -11.7826 9.04786
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-636 2 6.91879 16.4549 5.99719 9.07918 3.78678 -4.16926
-637 1 6.52182 12.8956 5.7943 0.541827 3.55761 1.99739
-638 2 6.55778 13.7774 6.19915 3.14226 -1.33255 -2.96851
-639 2 6.13082 12.3068 6.44859 -0.859963 5.03094 3.84811
-640 1 16.7567 12.5314 9.76383 -4.64367 0.23861 8.75508
-641 2 16.9908 11.8798 9.10281 -4.06168 -8.34407 -5.30318
-642 2 17.2898 13.2837 9.5332 2.7418 12.1851 0.697411
-643 1 6.23186 2.86269 2.75104 2.97881 8.48666 -1.38882
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-645 2 5.63962 2.52843 2.04764 8.59188 6.36028 2.68011
-646 1 10.7835 3.03466 3.2504 -5.97107 -1.61798 -4.71292
-647 2 10.2628 3.82076 3.45136 1.61481 0.158577 0.983482
-648 2 10.306 2.59283 2.52669 4.73542 2.88639 2.9637
-ITEM: TIMESTEP
-80
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.82629 6.70343 17.8553 -15.1071 8.15122 13.6853
-2 2 7.99416 6.85162 18.349 10.9787 -1.12299 -6.8679
-3 2 8.57507 6.09547 17.1643 3.5075 -8.11573 -6.04158
-4 1 0.137192 8.33532 6.74353 12.0191 -20.4001 -6.39938
-5 2 0.250097 8.10589 5.79669 -2.0008 6.10915 10.6578
-6 2 0.653601 7.63933 7.2162 -12.3825 18.3147 -3.0068
-7 1 8.60149 0.29664 6.93203 12.1667 -9.17994 12.1946
-8 2 9.52501 0.228788 6.64808 -5.75422 4.1152 -0.42095
-9 2 8.21226 0.977159 6.3883 -5.16274 6.48178 -7.47064
-10 1 6.50463 1.68869 11.7262 -16.2706 -7.92373 -2.85274
-11 2 5.9813 2.3145 12.2428 -2.71472 -2.47934 -1.80386
-12 2 5.86927 0.986784 11.4354 16.7384 10.0214 6.53226
-13 1 6.9131 5.55027 2.37535 3.77295 -5.39511 9.11334
-14 2 6.43692 5.84081 3.17655 -0.921031 3.98795 -14.1822
-15 2 6.69543 6.14979 1.6478 1.12895 -1.48609 4.32855
-16 1 16.196 10.2371 16.1388 -31.5516 2.77844 19.9706
-17 2 16.8915 10.3643 15.5412 37.4 6.14414 -23.2997
-18 2 15.8469 11.1288 16.3108 1.55641 -10.2432 -3.37881
-19 1 10.775 14.9631 2.31622 -5.5944 -0.094079 7.63582
-20 2 10.598 14.4521 3.12767 5.78422 3.02899 -5.84463
-21 2 11.1066 15.8146 2.64245 2.43259 -3.51347 -1.1859
-22 1 17.165 8.21001 10.8825 14.1674 -5.9779 -9.25967
-23 2 16.5809 8.83567 11.3092 -8.03296 12.2385 6.15632
-24 2 17.9797 8.71133 10.6858 -5.20793 -0.650283 -1.86008
-25 1 14.6097 15.9558 16.401 14.8916 -7.54315 9.24646
-26 2 13.6847 16.2494 16.4321 3.25844 -2.02272 0.00765398
-27 2 14.8063 15.4932 17.2527 -13.7355 5.39716 -16.4095
-28 1 12.117 13.3155 0.580411 -1.24587 -0.207976 3.78722
-29 2 11.7909 13.4576 18.3369 0.57388 -2.32058 -15.0609
-30 2 11.6242 13.9531 1.10951 4.78037 0.383607 7.31905
-31 1 9.34228 5.488 3.85121 53.6451 1.51077 14.3512
-32 2 8.91013 5.51861 4.6996 -19.4462 -5.34697 10.1126
-33 2 8.70488 5.4763 3.16894 -36.9473 -0.666442 -22.4182
-34 1 1.61615 3.95559 11.5848 -7.57046 15.5603 -11.9076
-35 2 1.66987 4.89506 11.8258 -4.51216 0.523906 3.16779
-36 2 2.10845 3.4705 12.2371 10.5178 -10.3797 12.993
-37 1 2.10284 6.89743 8.15957 -0.837321 -0.675751 7.8246
-38 2 2.47895 7.28827 8.96165 1.07034 3.30836 -6.30935
-39 2 2.071 5.95646 8.37348 -2.86121 -4.48577 -0.939591
-40 1 5.32433 4.44486 7.86972 -1.34052 23.2477 3.45796
-41 2 5.46877 3.5107 7.98026 -0.0649778 -19.4924 -5.7669
-42 2 4.70188 4.60713 7.1427 0.919422 -2.43856 3.29815
-43 1 3.32435 2.88678 17.4197 -1.88929 -9.6261 16.8991
-44 2 4.05816 3.29734 16.977 14.1471 9.33662 -16.3951
-45 2 2.86083 3.59453 17.8818 -3.32176 6.96255 1.50629
-46 1 7.47308 5.51417 6.17701 6.20604 7.73103 -29.885
-47 2 7.95124 6.07722 6.78768 5.01174 3.41934 10.0258
-48 2 7.09189 4.79949 6.66958 -7.20601 -9.71089 14.7057
-49 1 9.80158 6.99902 12.0223 -22.5784 -4.24274 -21.2019
-50 2 10.1069 6.1805 11.5916 -0.00510546 9.67372 7.70676
-51 2 9.03411 7.28611 11.4542 20.6129 -4.31213 14.2424
-52 1 14.1091 3.78361 8.12438 -15.7573 21.5912 -11.6445
-53 2 13.5201 4.50308 7.77049 18.8532 -19.0333 8.38218
-54 2 14.3457 4.04736 9.022 0.199067 1.13361 3.22772
-55 1 4.50215 17.2152 3.88612 2.87802 -1.37968 10.5361
-56 2 5.34021 17.6676 3.86593 13.8498 1.95887 5.68097
-57 2 3.97594 17.6789 3.24294 -11.45 0.485265 -14.6478
-58 1 16.2741 16.534 10.4726 -5.67102 -12.8311 -21.8814
-59 2 15.486 16.5615 11.0293 -1.33881 1.5325 0.205711
-60 2 15.9943 16.0074 9.67798 5.00326 13.1852 19.554
-61 1 1.98121 4.83276 0.125548 -2.90665 -21.863 0.561723
-62 2 2.62989 5.11603 0.769738 5.61812 10.8419 9.00632
-63 2 1.75087 5.59897 18.2498 0.950825 13.4626 -6.91806
-64 1 11.2654 13.2951 16.4195 -4.34554 -2.68737 -1.67212
-65 2 10.7681 12.4683 16.4833 0.87563 -1.05494 5.85319
-66 2 11.8765 13.1105 15.7039 6.19214 3.55339 -6.25188
-67 1 10.1028 10.9035 16.8331 17.2825 8.49241 1.71185
-68 2 10.5205 10.0327 16.7798 -0.767632 10.3686 4.9905
-69 2 9.17724 10.7556 16.7424 -24.4211 -4.37906 -2.41009
-70 1 11.8507 17.4827 13.4696 7.63981 7.03239 -1.88788
-71 2 12.509 16.94 12.9947 -8.02315 8.08552 1.57387
-72 2 12.1795 18.4053 13.408 -3.08283 -9.25718 -0.840972
-73 1 6.44601 9.4433 12.2773 8.37995 -15.986 -34.1351
-74 2 7.00514 9.1357 11.5138 -12.9725 10.8563 23.5312
-75 2 7.03346 9.94503 12.8365 5.04668 8.97956 7.26084
-76 1 16.2979 12.8575 2.71922 -11.7369 16.949 2.19382
-77 2 17.1652 13.221 2.45954 -10.8006 -1.31331 4.0939
-78 2 15.6758 13.6404 2.78783 18.0783 -23.2667 -2.52892
-79 1 0.707968 12.7192 5.87585 -9.46746 -3.17244 -7.34712
-80 2 1.05314 12.7932 4.98248 12.8843 -1.39545 -4.60697
-81 2 18.4375 12.4692 5.68303 -3.12969 3.97578 10.4064
-82 1 5.29671 16.347 18.4316 -9.43352 6.10902 0.949816
-83 2 5.62099 15.5668 17.9615 5.22561 3.70018 3.69326
-84 2 5.92538 16.5961 0.477291 0.486221 -4.47534 -1.04063
-85 1 0.707184 7.70367 4.119 -51.5024 -35.8612 26.1825
-86 2 0.14378 7.97362 3.40377 -12.5647 4.97441 -12.5535
-87 2 1.50957 8.08535 3.91273 65.7491 26.1316 -14.6887
-88 1 3.20348 9.03456 6.50534 -36.9666 27.611 -24.7826
-89 2 3.63112 8.56754 7.174 27.0077 -25.2244 35.3222
-90 2 2.25579 8.96355 6.72902 9.17057 2.1904 -6.46933
-91 1 7.27937 10.3761 16.2413 -0.230914 -4.48303 6.76598
-92 2 6.52755 10.9587 16.1419 -2.56448 5.11938 -3.06937
-93 2 7.11485 9.96393 17.0986 -0.495486 0.80288 1.59662
-94 1 11.0332 0.910989 5.0177 -6.88619 -3.17881 -8.23488
-95 2 10.972 1.75479 4.54866 7.92386 3.49104 7.17877
-96 2 10.6826 0.325395 4.32946 5.79259 -4.26916 6.55693
-97 1 4.2654 2.89302 13.1773 0.694211 20.6748 -2.64105
-98 2 4.39238 3.45448 13.9576 1.0821 -9.7456 0.782255
-99 2 4.16489 1.98946 13.4871 -0.702651 -10.6992 3.24412
-100 1 8.43419 10.272 1.79599 3.30535 -21.7188 -14.6566
-101 2 8.19585 10.8779 2.48837 0.0509316 11.2873 19.613
-102 2 8.53541 9.39344 2.20281 2.46081 9.96427 2.84146
-103 1 10.2486 1.68186 15.4597 -14.9494 5.38019 -3.47887
-104 2 11.0964 1.37036 15.7536 17.388 -0.916576 -1.92962
-105 2 10.2694 1.89097 14.5087 2.57313 -1.10767 6.05091
-106 1 2.6143 12.7739 7.92246 0.947228 -0.997667 -1.9326
-107 2 3.16975 13.4683 7.54148 -0.729705 2.73148 -0.490338
-108 2 1.96608 12.5591 7.23618 1.36975 0.244975 0.56737
-109 1 3.86268 11.7535 5.00307 -14.4028 -3.16999 8.33757
-110 2 3.70976 11.1475 5.74815 1.12966 3.67823 -8.44516
-111 2 3.06255 11.7297 4.44022 7.7842 4.67892 9.37694
-112 1 6.76061 14.5167 16.9537 -0.888094 -7.58336 -2.84579
-113 2 7.48488 15.1306 17.0914 4.64858 -1.1877 -1.93173
-114 2 6.56705 14.5225 16.0035 -2.02875 6.77169 3.29706
-115 1 14.2034 14.5245 3.20058 -0.0398844 -12.3077 5.38397
-116 2 13.8793 15.4221 3.34301 -5.62621 -2.27359 -1.58508
-117 2 13.7959 13.9448 3.87781 2.42748 11.415 -6.18352
-118 1 8.70505 18.0887 16.0942 -64.5065 -8.09898 -3.91687
-119 2 9.21396 17.4083 16.5058 25.0639 -11.349 2.42178
-120 2 9.16407 0.206988 15.7928 30.835 22.2192 -2.21878
-121 1 4.63692 1.68417 4.88655 37.1566 -9.63698 -3.58798
-122 2 3.87701 2.22405 4.82391 -30.2785 19.7734 3.84799
-123 2 5.28246 2.1077 4.29595 -5.87377 -5.36693 3.35208
-124 1 15.0131 12.6297 16.4887 -20.293 3.22713 36.7225
-125 2 14.5244 12.6173 17.3484 21.3151 5.53737 -15.2497
-126 2 14.2857 12.586 15.869 -0.208138 -0.973548 -24.0506
-127 1 15.729 18.4304 16.8576 -8.95075 23.4819 -17.3869
-128 2 16.2245 18.5231 17.6612 15.7889 -2.20706 14.0604
-129 2 15.4698 17.5226 16.786 -7.06215 -23.0828 1.02158
-130 1 1.394 1.31209 16.6703 -16.8241 -3.16738 2.04331
-131 2 2.15084 1.87826 16.8449 0.715689 -4.34048 -2.49358
-132 2 0.715561 1.66179 17.2756 6.00571 -5.18273 -5.07353
-133 1 18.2252 4.3402 15.9772 -8.55569 -2.73 -13.6324
-134 2 17.823 3.76125 15.3072 5.10239 5.23383 8.49054
-135 2 0.492866 4.4785 15.7127 2.39871 -0.864238 1.29175
-136 1 12.1265 17.032 16.1255 -25.5416 -7.58495 15.967
-137 2 11.3669 16.5924 16.5691 16.6277 5.86514 -1.80192
-138 2 11.8242 17.0598 15.2127 8.00105 4.8532 -10.0676
-139 1 16.1291 2.68344 18.211 0.375456 -13.3929 15.5569
-140 2 15.6138 3.3874 18.6109 -0.098248 15.4546 -4.83257
-141 2 15.8549 2.61026 17.3068 -10.5356 1.78345 -20.9571
-142 1 6.60182 13.7939 10.068 9.2492 3.65708 4.18485
-143 2 6.57275 13.4224 10.9661 -3.78941 -3.14938 -5.19226
-144 2 6.71396 13.0652 9.44214 -7.17216 -3.95227 2.85982
-145 1 10.1302 18.5571 2.70452 28.7428 2.61674 -1.08827
-146 2 10.6588 0.134354 1.90491 -8.77267 0.774664 16.1596
-147 2 9.28539 18.2699 2.40893 -22.5926 -9.32297 -10.0302
-148 1 3.0625 17.7033 6.15366 -32.6923 -3.28618 14.6113
-149 2 2.13754 17.6931 5.7562 38.9757 -0.864197 5.33283
-150 2 3.7049 17.7316 5.44436 -0.964713 0.371031 -13.1926
-151 1 12.6087 16.7853 7.93012 21.3772 -3.32102 -23.3093
-152 2 11.8409 16.2517 7.71322 -11.0279 -6.8961 6.738
-153 2 12.4183 17.3739 8.65053 -14.1479 13.0972 16.1976
-154 1 14.9031 15.2939 8.2802 -30.4011 23.5185 11.3145
-155 2 14.1656 15.9721 8.20757 23.4522 -23.8051 0.0341398
-156 2 15.3634 15.3182 7.4362 3.9964 4.48103 -1.46252
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-576 2 11.6082 13.8461 7.48059 -10.4237 16.2655 0.791757
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-579 2 17.6147 7.881 1.33167 1.95975 -7.58305 -2.5048
-580 1 12.424 7.82566 2.03348 6.80204 18.2298 -3.36389
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-584 2 12.4654 14.316 9.56616 -19.1829 7.51475 23.0356
-585 2 11.0956 14.6861 10.1978 -35.275 4.57666 -6.07844
-586 1 6.81054 6.90501 15.534 -24.6279 -1.31201 9.93627
-587 2 7.70831 7.14913 15.3109 11.0416 1.99651 0.427612
-588 2 6.48555 7.50951 16.2192 7.91049 -4.43387 -1.91407
-589 1 7.94039 4.47545 13.2332 14.4982 34.8647 21.806
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-591 2 8.05746 5.34482 13.7439 -3.25809 -36.365 -21.9094
-592 1 13.3499 12.2014 14.3127 -1.24116 1.37617 13.1465
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-594 2 13.6308 12.4336 13.4212 3.90264 0.498209 -3.09495
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-597 2 13.8535 9.8793 7.72336 -3.17401 5.05716 8.17378
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-599 2 12.9036 17.3981 4.01825 1.80146 10.547 8.89773
-600 2 12.7645 17.4143 2.493 -0.0316456 12.4477 -7.66427
-601 1 1.00141 7.10091 17.3455 15.3286 -2.27437 -0.63111
-602 2 0.197357 6.73674 17.6796 -23.7065 -4.2556 16.6559
-603 2 0.696205 7.72166 16.6912 7.12828 11.4292 -16.7267
-604 1 12.984 4.84784 15.752 -30.1278 -7.6986 -1.85236
-605 2 13.773 4.32613 15.627 12.1969 -0.534485 4.03194
-606 2 13.2127 5.76882 15.785 16.3015 19.3583 1.60965
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-612 2 8.95149 10.4932 13.3231 15.2004 -1.23984 -4.72202
-613 1 13.0449 1.52469 13.2577 -17.2068 8.30684 11.3152
-614 2 13.5293 1.59874 12.4201 -3.55841 -0.219514 3.90721
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-619 1 15.8326 6.37868 12.5447 13.0084 18.5244 20.7727
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-621 2 16.1589 6.56267 13.4684 -3.25982 -7.33208 -24.589
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-629 2 2.2408 8.27575 18.315 12.5525 5.70225 18.3425
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-638 2 6.71899 13.7301 6.24424 -0.933807 5.79026 -3.46681
-639 2 6.12481 12.3549 6.55179 0.263982 -0.200358 2.15574
-640 1 16.7435 12.5401 9.7846 -13.9618 -8.21713 16.7649
-641 2 16.8388 11.8663 9.10427 2.99064 0.578166 -4.74348
-642 2 17.1608 13.3339 9.48085 7.01955 11.3182 -8.14386
-643 1 6.27773 2.82725 2.7475 -16.1332 4.52919 -16.5002
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-645 2 5.7241 2.45518 2.0296 8.37538 -0.331655 9.00677
-646 1 10.7419 2.97566 3.2545 -3.93098 2.36946 -8.35386
-647 2 10.3631 3.83794 3.45313 -5.44824 -1.84651 0.91029
-648 2 10.2755 2.65841 2.45654 4.06882 -1.04864 5.83378
-ITEM: TIMESTEP
-90
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80968 6.6261 17.8375 -14.5778 0.995444 8.41947
-2 2 7.95772 6.60642 18.3334 15.3437 1.8775 -14.2431
-3 2 8.74654 5.99095 17.1112 1.57504 -1.57025 6.7209
-4 1 0.142832 8.36014 6.73441 10.0116 -15.4349 27.0014
-5 2 0.232649 8.20449 5.79462 4.11725 -7.32768 -11.6468
-6 2 0.67494 7.65251 7.20998 -18.6261 25.5606 -16.1468
-7 1 8.65703 0.380136 6.98192 16.3005 -1.0776 2.50655
-8 2 9.57515 0.309779 6.66722 -10.0942 0.994659 4.05519
-9 2 8.27212 1.03395 6.395 -6.58679 0.322126 -3.42087
-10 1 6.47941 1.69165 11.7468 2.00503 -21.4393 -6.03474
-11 2 5.9725 2.29393 12.2744 -13.1143 10.2157 7.12378
-12 2 5.89376 0.920881 11.5936 7.71629 6.15291 -2.33076
-13 1 6.9103 5.50063 2.38437 -35.7814 23.4203 2.69428
-14 2 6.20944 5.92743 2.96221 29.3961 -15.7919 -7.47581
-15 2 6.73166 5.94071 1.53167 10.6635 -7.16691 8.95661
-16 1 16.211 10.2361 16.1124 -22.7966 -2.93172 13.0323
-17 2 16.937 10.2632 15.5246 28.6916 5.0146 -15.8412
-18 2 15.9737 11.152 16.3021 -3.36115 -0.429235 -4.16748
-19 1 10.8196 14.9788 2.33309 -6.31813 -9.42536 4.48609
-20 2 10.7437 14.525 3.19227 -2.25161 -0.175376 -6.3843
-21 2 11.168 15.8375 2.56675 6.6431 8.63317 3.56201
-22 1 17.1655 8.21466 10.9616 20.3007 -11.9207 -19.649
-23 2 16.6876 8.89778 11.4174 -14.8371 14.2918 8.905
-24 2 17.9353 8.67496 10.5709 -5.82559 -3.7293 4.59063
-25 1 14.5981 15.9748 16.3536 13.4587 -18.0704 19.8012
-26 2 13.6875 16.2688 16.3636 -10.2246 8.72504 -7.33216
-27 2 14.6733 15.4751 17.2031 2.63957 5.2712 -15.5493
-28 1 12.1292 13.2811 0.580093 14.6523 -12.0599 13.1814
-29 2 11.875 13.3883 18.3092 -10.372 6.98394 -12.7652
-30 2 11.639 13.8901 1.1449 -2.74566 6.59249 -3.74219
-31 1 9.34925 5.48981 3.82539 12.3818 -0.191077 28.8485
-32 2 8.80634 5.44704 4.61652 7.17551 -1.92534 15.5524
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-564 2 13.3727 12.9234 6.07289 -1.67526 -4.52376 -7.3865
-565 1 6.1651 7.14436 0.195504 -22.0894 -12.2339 1.18179
-566 2 6.12052 8.09409 18.9477 10.183 13.9972 -1.43251
-567 2 5.2591 6.87987 0.448218 12.567 -4.05161 -1.41715
-568 1 17.6881 15.878 14.8655 -1.85909 5.77814 22.6605
-569 2 16.7739 16.1608 15.0761 11.3822 -6.39517 -19.8211
-570 2 17.8371 15.675 13.9293 -11.1648 4.64831 -4.02463
-571 1 13.1067 0.88062 16.8301 -1.16362 5.09418 6.26073
-572 2 14.0188 0.56665 16.8428 4.80395 1.33473 -1.08149
-573 2 12.5822 18.7235 16.7479 -0.784604 -6.20947 -5.79489
-574 1 10.8701 14.5014 7.48366 30.6398 4.5327 -13.288
-575 2 10.1924 13.8927 7.76637 -8.27046 -6.89901 6.40521
-576 2 11.688 13.9665 7.40985 -13.0568 5.23738 5.47236
-577 1 17.7216 8.3975 2.13341 -5.03714 18.392 15.6468
-578 2 16.8261 8.35978 2.51012 1.26608 -2.81583 -3.60077
-579 2 17.7343 7.78208 1.41002 -5.68948 -14.3091 -15.2975
-580 1 12.4651 7.83121 2.02849 6.21002 21.8293 -0.701234
-581 2 12.2371 8.77742 1.88873 1.61752 -16.1639 -0.0618129
-582 2 12.1801 7.35781 1.23988 -4.06145 -2.69746 -4.32972
-583 1 11.9912 14.5504 10.3779 26.255 2.08103 -27.6641
-584 2 12.3772 14.5828 9.46952 -12.6474 -4.22617 24.8662
-585 2 11.0517 14.669 10.2537 -15.8484 3.20565 2.09431
-586 1 6.76727 6.87556 15.5462 0.393734 11.8444 22.477
-587 2 7.69535 7.12306 15.3658 -7.56189 -7.86407 -0.973014
-588 2 6.54154 7.32616 16.388 3.13619 -10.9433 -13.6985
-589 1 7.93405 4.43454 13.181 3.70457 37.9343 33.3332
-590 2 7.23909 4.66367 12.5613 -7.79541 1.00974 -8.53955
-591 2 7.95717 5.24214 13.788 5.6586 -32.0049 -23.1645
-592 1 13.3208 12.2124 14.3278 -1.85908 1.78375 8.34338
-593 2 13.1627 11.2597 14.246 -0.36998 0.633125 0.823702
-594 2 13.6236 12.4909 13.4584 3.579 0.31603 -3.71376
-595 1 14.5678 9.48203 7.30395 8.22624 -5.55489 -6.16459
-596 2 15.3274 10.0218 7.53849 6.73854 1.05081 2.13221
-597 2 13.8344 9.86252 7.77014 -14.2105 5.15772 9.40205
-598 1 12.6689 16.8584 3.2838 3.32354 22.4122 -6.02395
-599 2 12.8251 17.4603 4.02708 -0.185303 -8.85949 -0.0347213
-600 2 12.7374 17.4469 2.50984 -1.71014 -6.46341 4.85536
-601 1 0.984375 7.0735 17.3432 34.0501 -3.91376 2.11413
-602 2 0.125246 6.96907 17.7347 -25.3968 2.18392 3.09576
-603 2 0.950307 7.67775 16.5933 -9.77339 5.8232 -4.41721
-604 1 13.0022 4.84407 15.777 5.081 -10.3329 -5.56354
-605 2 13.7485 4.25418 15.5901 -10.0146 -2.33354 7.04552
-606 2 13.4521 5.67804 15.8535 -1.12386 24.7122 1.66863
-607 1 2.36131 3.40053 5.10919 -9.6311 -14.0051 -9.38531
-608 2 1.85776 3.14724 5.88615 -5.89279 -11.6191 4.05299
-609 2 2.64546 4.27356 5.34111 14.5219 19.3293 2.74972
-610 1 8.16093 10.9198 13.7208 -5.48668 -10.5203 36.1407
-611 2 8.01338 10.5218 14.6488 11.4544 18.6016 -43.3573
-612 2 8.9553 10.5154 13.3405 3.89898 -1.19123 3.66799
-613 1 13.0685 1.50992 13.279 -14.1832 25.7313 -25.8855
-614 2 13.6244 1.50815 12.4613 -6.9447 -4.36872 19.5281
-615 2 12.4297 2.25673 13.1075 20.3356 -25.0236 11.2619
-616 1 6.62047 13.6375 2.07221 -5.18984 1.0977 1.00923
-617 2 6.01355 14.0796 2.67998 -4.17105 4.32933 -3.39809
-618 2 7.10668 13.0566 2.65885 8.90022 -6.51269 2.26225
-619 1 15.8066 6.3469 12.5124 13.7748 11.2213 20.1038
-620 2 16.2844 6.87459 11.8544 0.57451 -1.64399 2.92177
-621 2 16.2805 6.52872 13.3684 -12.0243 -5.9969 -18.7155
-622 1 16.7622 0.649503 9.5351 11.3629 -0.534141 16.2257
-623 2 16.8233 18.3334 9.63984 -7.20854 -2.096 2.62458
-624 2 16.3504 0.825019 8.69009 -8.20455 0.909068 -17.3039
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-626 2 5.37204 11.4355 8.7099 -18.5694 3.37101 8.66714
-627 2 6.52549 10.7898 8.06052 6.85938 7.24602 -7.48704
-628 1 2.80718 8.60686 0.397493 -27.1124 -12.7057 -15.0387
-629 2 2.16203 8.12721 18.4284 20.3601 19.9434 23.0266
-630 2 2.28863 9.2379 0.937046 1.66532 -5.5958 -10.4069
-631 1 10.1061 10.2794 6.574 -2.68384 6.39054 8.98367
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-634 1 6.84319 15.7735 6.74802 2.92919 -7.52667 3.13791
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-637 1 6.59004 12.8453 5.92771 5.9232 5.70246 -10.7633
-638 2 6.81648 13.7523 6.14266 -3.08056 9.02497 3.95142
-639 2 6.18071 12.4806 6.71128 -2.95494 -1.85994 5.08984
-640 1 16.7187 12.5557 9.81602 -6.97981 -8.42056 3.44329
-641 2 16.7367 11.9049 9.10465 3.04519 -4.31121 0.702836
-642 2 17.0063 13.3635 9.40922 2.88649 12.8114 -1.84814
-643 1 6.30344 2.78963 2.73877 -9.04367 -13.9111 -2.70816
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-645 2 5.8765 2.3355 1.98292 3.38351 11.0448 5.4768
-646 1 10.696 2.92954 3.25253 -4.78239 0.546409 -3.48797
-647 2 10.285 3.77274 3.47459 -3.26512 -0.523652 -3.33277
-648 2 10.2907 2.61783 2.41902 1.90367 1.74508 6.25714
-ITEM: TIMESTEP
-100
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.7952 6.55188 17.82 -14.0925 -19.7636 -3.75378
-2 2 7.88023 6.44026 18.1695 19.5523 6.07432 -5.80163
-3 2 8.99571 5.7855 17.2401 -2.64216 11.7935 9.74201
-4 1 0.13387 8.39658 6.71777 11.0686 -17.0219 51.8315
-5 2 0.297964 8.15416 5.82611 3.65759 -8.78146 -34.4276
-6 2 0.663997 7.73523 7.26654 -21.1289 27.238 -19.6589
-7 1 8.71966 0.469223 7.04147 6.63626 1.40123 -3.67752
-8 2 9.62406 0.435013 6.6778 -11.0722 1.83914 2.93454
-9 2 8.2146 0.970711 6.38506 4.19741 -2.20649 2.49068
-10 1 6.44826 1.6863 11.7796 22.1018 -16.0737 -10.0998
-11 2 5.81214 2.23354 12.2013 -20.9633 15.3476 12.0772
-12 2 6.02072 0.836228 11.6256 -4.8988 -3.15305 -3.34718
-13 1 6.89097 5.45035 2.38694 -14.0878 18.1315 0.804401
-14 2 6.23022 6.01625 2.92115 27.2653 -21.4077 -23.7527
-15 2 6.91491 5.77412 1.45583 -9.40281 2.39732 25.4334
-16 1 16.2334 10.2315 16.0664 1.22095 -12.8583 -8.35396
-17 2 17.1105 10.2758 15.679 0.521344 2.88453 0.293596
-18 2 15.9464 11.1361 16.1778 -3.48259 10.2735 3.78324
-19 1 10.8573 15.0007 2.35193 -8.17785 -20.274 -7.01899
-20 2 10.8024 14.5151 3.19219 -3.98998 0.859093 -1.88791
-21 2 11.3201 15.8014 2.5578 8.92048 16.4226 10.3474
-22 1 17.1726 8.21805 11.024 14.0848 -19.0512 -23.2094
-23 2 16.691 8.91369 11.4632 -8.36385 12.6057 9.94503
-24 2 17.8921 8.64427 10.518 -5.71892 -0.131476 8.97419
-25 1 14.5956 15.9799 16.3132 20.7515 -13.8502 3.42179
-26 2 13.7469 16.3872 16.1713 -21.6627 3.23661 7.28294
-27 2 14.5521 15.3865 17.0935 -1.40849 8.21009 -3.21798
-28 1 12.1509 13.2395 0.573493 6.57205 3.5904 2.72349
-29 2 11.837 13.3986 18.3303 -3.80405 -1.74926 -15.723
-30 2 11.7012 13.9105 1.09717 -2.12612 0.929616 9.94365
-31 1 9.32377 5.48511 3.80515 37.2224 0.919853 24.8976
-32 2 8.88878 5.295 4.65312 -11.8166 2.00864 -7.28102
-33 2 8.70235 5.44743 3.10202 -35.0307 -2.6733 -15.0358
-34 1 1.53449 3.88906 11.5762 -21.4592 42.8438 -26.3691
-35 2 1.39761 4.77552 11.9865 7.05639 -9.88004 -9.22537
-36 2 1.89707 3.34621 12.2331 21.1403 -27.4328 37.6181
-37 1 2.11621 6.94729 8.0812 -5.52003 -16.2776 -1.04121
-38 2 2.5746 7.45442 8.7366 8.45236 15.6822 11.2536
-39 2 2.08388 6.07661 8.50513 -4.57751 -6.44388 -7.47435
-40 1 5.24695 4.43578 7.8028 -6.30612 26.2857 -2.69952
-41 2 5.36677 3.49844 7.65426 0.215716 -12.5366 -1.65761
-42 2 4.56392 4.76953 7.18377 10.1949 -9.65667 2.91339
-43 1 3.43524 2.88686 17.4376 -21.7675 5.87472 14.6558
-44 2 3.90981 3.17382 16.6701 17.8952 10.4272 -14.0542
-45 2 2.87759 3.6541 17.6984 8.18662 -9.04753 2.1829
-46 1 7.55778 5.57378 6.15352 3.99821 9.40639 19.9011
-47 2 8.12518 6.20749 6.66299 -12.9927 -14.0765 -9.88952
-48 2 6.98227 5.15891 6.82729 7.75312 -1.10557 -10.9113
-49 1 9.77611 7.00478 12.0482 -6.90333 -2.64414 -8.04886
-50 2 10.0224 6.11753 11.7611 0.642082 2.81741 -0.891425
-51 2 9.0843 7.2891 11.4183 2.80801 -0.947675 5.79882
-52 1 14.1423 3.90191 8.16294 -23.6925 4.35767 -24.2753
-53 2 13.5235 4.53411 7.72337 18.2577 -11.8103 7.89417
-54 2 14.4024 4.31063 8.97869 6.95814 7.70003 16.5888
-55 1 4.54437 17.2359 3.8519 4.03565 10.1791 3.31349
-56 2 5.34213 17.7268 4.08304 4.36901 -6.62302 -0.267376
-57 2 4.17051 17.7127 3.09453 -6.96766 -2.87365 4.53203
-58 1 16.1339 16.4921 10.5971 24.4543 -12.0388 -34.7313
-59 2 15.4578 16.6815 11.2098 -23.1752 5.77424 26.3474
-60 2 15.6745 15.9439 9.92709 9.81353 9.26167 7.23238
-61 1 1.98282 4.87023 -0.0102057 11.328 -31.2723 15.691
-62 2 2.56866 5.25094 0.666382 -3.10152 5.14206 -1.69339
-63 2 1.65849 5.5885 18.1127 -8.58794 22.0564 -11.6074
-64 1 11.0975 13.3336 16.4568 21.334 -26.4555 -13.6253
-65 2 10.7319 12.43 16.5661 -7.83355 14.7592 4.38577
-66 2 11.7328 13.1734 15.7328 -3.59268 8.82171 6.12988
-67 1 9.983 10.9188 16.8195 21.8027 -17.9597 14.5818
-68 2 10.5015 10.1139 17.0687 -12.258 16.9146 -11.8156
-69 2 9.08607 10.6082 16.6912 -8.94921 1.38614 -3.26281
-70 1 11.9148 17.5563 13.4787 -11.9158 -12.5975 -1.23623
-71 2 12.5676 17.2101 12.8515 -0.0246338 2.67811 4.16536
-72 2 12.0003 18.5089 13.4756 8.75914 10.3848 -3.31648
-73 1 6.43245 9.54572 12.2957 1.63429 -3.34072 -14.2423
-74 2 7.08046 9.15867 11.6656 -10.0512 7.63496 6.98562
-75 2 6.90317 10.1892 12.8448 2.76093 -9.73394 -7.4892
-76 1 16.2985 12.7819 2.78073 -6.76278 9.02259 -0.251856
-77 2 17.1507 13.1937 2.56739 -3.11425 -2.92719 1.79117
-78 2 15.6658 13.5347 2.78258 7.1706 -12.5209 -0.796151
-79 1 0.705375 12.7757 5.80641 -31.4327 0.785322 -26.0818
-80 2 0.964058 12.7408 4.86595 9.86444 -3.28161 8.94612
-81 2 18.3663 12.6813 5.72517 19.7421 -2.33124 11.5636
-82 1 5.30386 16.3127 18.466 5.80758 -1.43031 -6.37222
-83 2 5.80257 15.6526 17.9366 -5.42534 13.184 13.7491
-84 2 5.92544 16.7092 0.45256 -3.43112 -6.46136 -2.11967
-85 1 0.781035 7.63768 4.09742 11.023 -5.93732 13.9838
-86 2 0.258202 7.96457 3.37539 -14.755 3.95315 -10.1558
-87 2 1.66078 7.97253 3.8829 3.26007 -0.00880383 4.41534
-88 1 3.24417 9.16605 6.56429 -20.4701 -14.3326 2.83801
-89 2 3.57159 8.65908 7.31953 1.49107 7.58135 -6.52778
-90 2 2.30098 8.88971 6.4655 20.5558 12.7829 2.43715
-91 1 7.26627 10.4004 16.2591 -15.7562 -6.32656 27.9079
-92 2 6.82075 11.2368 16.4586 5.73239 -2.42146 -6.93429
-93 2 6.93167 9.82605 16.9811 6.22417 8.86745 -10.8084
-94 1 10.9892 0.849679 5.07849 4.12027 -5.76689 -13.93
-95 2 11.0513 1.64213 4.53259 0.725375 9.02843 9.39609
-96 2 10.6504 0.238952 4.4041 -0.868918 -3.08012 11.6628
-97 1 4.18223 2.98976 13.1617 1.80285 -9.79496 -4.9743
-98 2 4.46754 3.28562 14.0477 -4.0491 -7.36491 -7.89898
-99 2 4.03841 2.01285 13.1683 3.67857 16.3758 11.7633
-100 1 8.4888 10.2856 1.85141 10.3375 -10.6918 -8.28538
-101 2 8.43451 10.9691 2.52904 -3.58901 -0.686288 7.94652
-102 2 8.82874 9.48425 2.29142 -6.1923 10.8646 1.43904
-103 1 10.2336 1.64305 15.4458 -13.2429 9.10796 4.38269
-104 2 11.1732 1.63861 15.572 16.9305 -2.55664 -1.17381
-105 2 10.0536 2.05804 14.5895 6.55462 -3.46994 -1.37038
-106 1 2.58993 12.7242 7.97336 -7.23425 -8.94691 3.8681
-107 2 3.01571 13.5704 7.82234 5.57764 5.06786 -6.45979
-108 2 1.98486 12.5774 7.23174 0.806159 4.05811 0.362671
-109 1 3.90685 11.8307 5.02738 -19.955 -7.05304 -0.3571
-110 2 3.70751 11.1281 5.68153 3.09094 12.242 -8.4391
-111 2 3.06715 12.0092 4.53628 19.8771 -7.15241 7.2697
-112 1 6.7679 14.5791 16.9276 2.77817 -6.983 11.0716
-113 2 7.71708 14.7379 16.9268 0.980214 1.28706 0.809355
-114 2 6.44853 14.8723 16.076 -0.709014 -5.22289 -12.1565
-115 1 14.1752 14.508 3.1348 7.33594 -12.7834 -7.22412
-116 2 13.6105 15.2801 3.10139 -3.55206 9.35654 4.80996
-117 2 13.7682 13.8754 3.73922 -4.33905 3.15851 6.00261
-118 1 8.77346 18.0937 16.1268 -49.3086 -19.2657 7.09896
-119 2 9.29148 17.2891 16.2682 10.0054 9.31596 -1.94744
-120 2 9.22615 0.228463 15.833 27.8858 8.66202 -5.29688
-121 1 4.63977 1.75161 4.89947 12.6555 12.3233 -26.7382
-122 2 3.82082 2.25711 4.97207 0.159842 -3.07614 2.23584
-123 2 5.05477 2.09313 4.05862 -7.26402 -10.6651 28.8422
-124 1 15.0293 12.6717 16.5117 -23.31 -0.861404 35.6256
-125 2 14.4426 12.7177 17.3057 24.815 2.28331 -11.4604
-126 2 14.393 12.496 15.8301 -9.60755 -0.359254 -28.8722
-127 1 15.7282 18.4115 16.8424 17.2085 30.6847 -2.58542
-128 2 16.585 18.5255 17.3163 -17.0651 -10.3906 -2.34083
-129 2 15.5073 17.4884 16.7844 1.64687 -19.4864 2.05956
-130 1 1.3653 1.32145 16.674 4.57571 12.7751 22.4809
-131 2 2.22966 1.72757 16.8986 -13.3853 -7.67206 -8.47788
-132 2 0.843747 1.53379 17.4789 2.23908 -6.3926 -16.4011
-133 1 18.2502 4.28823 15.9426 5.59379 -7.24598 -18.3859
-134 2 17.8025 3.49471 15.6029 3.53909 11.4984 4.55434
-135 2 0.380345 4.42598 15.3659 -10.3938 -1.91133 11.4
-136 1 12.0179 17.0993 16.1449 -24.7595 -29.8482 27.6473
-137 2 11.2904 16.5264 16.5371 30.7476 29.6052 -3.96723
-138 2 11.7854 17.0696 15.2267 4.30162 8.23296 -25.5613
-139 1 16.0455 2.77586 18.2041 10.6955 -6.31261 -1.53201
-140 2 15.9135 3.65525 18.5895 -10.0784 -5.09061 -10.2232
-141 2 15.7148 2.7749 17.2908 -2.70848 4.2718 2.75475
-142 1 6.57887 13.7167 10.0128 0.388305 24.4332 24.1101
-143 2 6.2636 13.3347 10.8463 6.37938 -3.40375 -0.55213
-144 2 6.43171 13.0818 9.3305 3.17506 -19.669 -12.997
-145 1 10.1062 18.565 2.71626 12.0596 2.32822 -17.6158
-146 2 10.7563 0.294125 2.0815 -9.9929 -7.47975 8.60443
-147 2 9.2984 18.4331 2.20633 -1.12272 -0.999648 5.59115
-148 1 3.10044 17.6571 6.21769 -0.590198 -1.20238 18.0356
-149 2 2.16339 17.7471 5.9649 14.558 -0.242179 -11.811
-150 2 3.6505 17.6877 5.42436 -8.00238 0.252249 -9.63341
-151 1 12.5899 16.7797 7.85568 11.434 -9.28582 -14.859
-152 2 11.8995 16.1049 7.73478 -4.76829 8.38316 1.604
-153 2 12.3367 17.3735 8.55676 -7.89443 8.69289 16.0625
-154 1 14.8958 15.3252 8.42405 -10.9907 16.0866 -10.412
-155 2 14.2257 15.9607 8.05927 9.60746 -16.915 15.6813
-156 2 15.568 15.2992 7.73812 1.83068 -0.846784 -8.90808
-157 1 17.9236 18.2959 0.16927 -20.6229 -20.5305 -14.2597
-158 2 18.7101 17.7336 18.8116 8.98564 4.8691 -3.01699
-159 2 18.0908 0.428516 0.675884 12.0916 17.8267 11.1415
-160 1 0.800533 10.4853 1.48213 -15.9305 -52.1134 32.1201
-161 2 0.0210499 9.87138 1.72712 35.348 27.3948 -12.4938
-162 2 0.488783 11.092 0.839839 -12.4886 25.7711 -24.5144
-163 1 1.85398 12.3107 3.26054 -2.39029 3.71051 2.5874
-164 2 1.61156 11.5651 2.68837 -2.80207 3.45241 0.205878
-165 2 2.01622 13.0664 2.66785 -2.08994 -5.59574 4.32216
-166 1 0.726068 17.2941 4.97534 23.1964 8.93599 -27.6283
-167 2 -0.00504426 17.9045 4.96895 -11.3657 3.83105 9.40925
-168 2 0.6848 16.6356 5.64734 -16.8394 -17.6158 22.5419
-169 1 0.979774 0.931094 9.39103 18.34 6.67236 9.68687
-170 2 1.13606 0.587208 10.3041 -6.25966 0.627701 -15.4141
-171 2 0.222638 0.493139 9.00427 -6.20505 -6.29115 6.11619
-172 1 16.8132 2.44689 13.4524 12.1018 18.2567 -5.29927
-173 2 16.9941 2.74318 12.5312 -5.60486 -9.11594 12.8952
-174 2 16.5475 1.52939 13.4414 -4.39811 -15.2301 -8.28386
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diff --git a/examples/amoeba/dump.water_box.hippo.1 b/examples/amoeba/dump.water_box.hippo.1
deleted file mode 100644
index 33463a3a5d..0000000000
--- a/examples/amoeba/dump.water_box.hippo.1
+++ /dev/null
@@ -1,7227 +0,0 @@
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-581 2 12.2384 8.8582 1.54611 -1.5199 -14.1485 9.25757
-582 2 11.9739 7.3152 1.48261 -4.60849 0.564674 -12.802
-583 1 11.8761 14.6165 10.3364 -1.28632 -27.1744 -11.0444
-584 2 12.1004 13.7873 9.81464 -15.5434 34.4502 21.6186
-585 2 10.8993 14.6888 10.473 22.8986 -6.0814 -12.7032
-586 1 6.89524 7.05211 15.6117 2.70483 5.93472 10.8866
-587 2 7.81004 7.26536 15.3122 -19.1207 -0.823892 9.8847
-588 2 6.66676 7.54167 16.4408 15.3743 -10.0989 -25.4065
-589 1 8.00326 4.73593 13.4743 46.2088 18.1039 21.0673
-590 2 7.23337 4.7302 12.9572 -37.1051 2.19442 -26.1447
-591 2 8.40671 5.62958 13.343 -9.63909 -26.9075 5.20654
-592 1 13.4128 12.1818 14.2522 -5.46405 -2.8504 7.05596
-593 2 12.9414 11.3292 14.2657 10.1901 3.29349 -5.65079
-594 2 13.7875 12.315 13.3696 -1.58979 -2.51674 3.72795
-595 1 14.8395 9.42189 7.30548 -10.1492 -33.0314 -14.9507
-596 2 15.7087 9.765 7.42505 18.3001 17.1245 4.25051
-597 2 14.2269 10.0768 7.57319 -16.3703 19.68 11.0075
-598 1 12.6526 17.0686 3.07252 -25.5483 38.6692 13.4046
-599 2 12.8376 17.5237 3.93373 3.7914 -19.7635 -24.6942
-600 2 11.9913 17.6958 2.63477 29.3498 -30.5169 14.5322
-601 1 1.15545 7.13838 17.4647 -1.30818 10.8795 -24.4228
-602 2 0.330359 7.36323 17.9184 3.51096 -10.352 -1.0007
-603 2 1.05514 7.47868 16.5422 2.6229 -4.15873 21.1004
-604 1 12.7562 5.15096 15.6457 46.9745 -3.15458 16.4241
-605 2 13.4512 4.55662 16.0315 -23.8856 11.8204 -16.5269
-606 2 13.2414 6.00335 15.5788 -13.869 -10.6853 0.37407
-607 1 2.53993 3.38757 4.97618 -24.4059 44.0626 48.9955
-608 2 1.7609 3.18232 5.58922 29.5313 1.39757 -24.0522
-609 2 2.84154 4.31546 5.27885 -6.94106 -48.8689 -12.2378
-610 1 8.33186 11.2983 13.4548 -25.447 4.99647 44.923
-611 2 8.4244 11.0562 14.4444 7.04045 1.38295 -54.395
-612 2 8.91168 10.8786 12.8197 20.7237 -12.5345 14.2107
-613 1 12.8689 1.31514 13.3384 4.70567 59.9078 -15.5432
-614 2 13.42 1.58034 12.5659 -9.46235 -19.1343 13.2352
-615 2 12.4231 2.17844 13.5496 8.70338 -32.6779 -3.58081
-616 1 6.34008 13.7169 2.14963 -19.3306 -6.11379 22.757
-617 2 5.63978 13.877 2.82959 17.9638 4.85668 -21.8758
-618 2 6.88351 13.0442 2.56282 8.57629 -2.48731 -1.94932
-619 1 15.9206 6.61444 12.7992 -23.3103 -26.3741 2.68057
-620 2 16.3106 7.25195 12.2393 16.9755 20.6681 -18.7226
-621 2 16.4213 6.59661 13.608 7.79648 1.05266 12.4236
-622 1 16.8298 0.712824 9.59482 4.79811 -22.8344 -3.47194
-623 2 16.8791 18.3713 9.72616 -6.98639 26.8255 -1.99774
-624 2 16.5452 0.8605 8.67269 -2.39382 -2.67689 10.2173
-625 1 6.14624 11.7631 8.37671 0.189841 -56.9827 6.97012
-626 2 5.32447 11.4591 8.84151 16.7156 13.8425 -13.046
-627 2 6.64226 10.8931 8.20176 -19.0535 39.3101 2.14415
-628 1 2.88754 8.61261 0.453821 12.2401 -11.553 -23.675
-629 2 2.45212 8.04764 18.3917 -4.84247 31.247 26.7064
-630 2 2.34875 9.28564 0.895642 -13.4946 -8.81401 -13.4914
-631 1 10.1674 10.4623 6.50123 4.87464 -2.88608 -13.8248
-632 2 10.6087 9.69731 6.89122 -0.620763 2.00125 4.93232
-633 2 10.4694 10.4636 5.56932 -5.34739 2.02001 15.3519
-634 1 6.7142 15.6951 6.55167 22.995 7.84961 12.6004
-635 2 7.14328 16.1838 7.27089 -9.73558 -8.55589 0.364412
-636 2 7.21237 16.006 5.79102 -10.9792 5.43097 -10.3878
-637 1 6.445 13.1807 5.57797 -3.32019 -20.8794 2.06608
-638 2 6.7301 13.9465 6.07331 -1.80129 7.88671 5.96843
-639 2 6.09943 12.5433 6.22286 1.13913 6.90777 -2.85329
-640 1 16.8242 12.5629 9.83758 3.36613 -21.9924 0.476486
-641 2 16.9985 11.8651 9.16533 -5.29916 18.5903 6.02329
-642 2 16.5644 13.3844 9.42716 1.61266 3.35571 -10.8679
-643 1 6.03738 2.95058 2.86354 -7.51536 -24.4327 -2.00067
-644 2 6.40977 3.757 2.57075 14.9417 32.1903 -3.64532
-645 2 5.57703 2.61747 2.09059 -4.23441 -8.07329 -3.19257
-646 1 10.9114 3.33767 3.30112 3.4906 -2.16377 5.30702
-647 2 10.297 4.02722 3.58926 -1.61521 -6.66566 -5.52383
-648 2 10.5127 2.84524 2.57795 -5.77666 1.81375 -3.43243
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.68194 7.08301 17.95 -9.31723 -4.61569 5.17534
-2 2 7.78696 6.81626 18.2438 14.604 4.05464 -8.83536
-3 2 8.80373 6.759 17.0506 -2.23465 -3.10488 4.80291
-4 1 18.5422 8.2512 6.84005 -1.85374 20.2636 49.1182
-5 2 0.133718 7.9438 5.98823 13.4692 -17.0673 -32.1853
-6 2 0.402402 7.78616 7.5434 -4.29735 0.835788 -17.7519
-7 1 8.38516 18.5522 6.81414 18.1861 9.65042 -3.37417
-8 2 9.3349 0.126592 6.72298 -16.1755 -3.42506 1.43069
-9 2 7.92248 0.594936 6.31239 0.819355 -0.881225 3.09059
-10 1 6.59178 1.84314 11.71 32.0023 -4.98621 -11.2566
-11 2 5.89352 2.36713 12.0513 -24.1224 14.8358 13.0259
-12 2 6.19214 1.0378 11.3953 -8.69892 -12.638 -2.90229
-13 1 7.13386 5.75674 2.33026 -14.5408 0.616599 17.9391
-14 2 6.48306 6.1089 3.01881 22.5383 -2.3727 -34.6055
-15 2 7.09544 6.2305 1.47237 -10.8297 -1.47351 21.389
-16 1 16.2171 10.1491 16.1328 -28.1801 3.24526 14.6911
-17 2 17.0032 10.2274 15.6211 19.8027 8.68317 -10.1896
-18 2 15.8342 11.0337 16.2804 9.6716 -6.93987 -4.62354
-19 1 10.6069 15.0266 2.30703 -4.98248 -17.7421 -7.27467
-20 2 10.5595 14.4209 3.0573 0.524935 2.03122 3.93242
-21 2 11.0455 15.8043 2.63229 7.74565 12.2645 5.86516
-22 1 17.1614 8.24714 10.3877 8.07926 1.42828 6.48104
-23 2 16.5623 8.78009 10.9215 0.0316367 4.64377 2.31684
-24 2 17.9785 8.76022 10.2824 -6.97801 -4.40732 0.702868
-25 1 14.8935 15.8724 16.3278 20.2214 -7.01151 6.5945
-26 2 14.0152 16.2142 16.2283 -22.9266 5.478 3.03945
-27 2 14.9126 15.3591 17.1528 -4.85523 2.97165 -4.07838
-28 1 12.1655 13.3835 0.413391 7.36911 -14.3954 12.824
-29 2 12.1103 13.7323 18.1651 -6.85057 6.78658 -3.29346
-30 2 11.6807 13.9152 1.05851 -4.03153 8.23708 -7.75902
-31 1 9.27599 5.36662 4.05276 -29.4571 7.127 11.0843
-32 2 8.67176 5.26931 4.85064 22.4619 1.60875 -30.6294
-33 2 8.67539 5.53054 3.28716 9.26602 -4.36827 15.8404
-34 1 1.82909 4.27439 11.6483 -10.3032 26.7578 -2.81239
-35 2 1.73625 5.21877 11.9337 1.99226 -22.9368 -8.90994
-36 2 2.3645 3.83767 12.2983 6.89168 -8.93952 11.7704
-37 1 1.96701 6.83625 8.36791 0.700563 -10.6105 -3.76521
-38 2 2.46094 7.16371 9.10974 5.61647 13.7513 9.96296
-39 2 1.91553 5.8986 8.57777 -2.9792 -4.95164 -6.48224
-40 1 5.40472 4.39468 7.93775 -13.5219 -10.4794 -16.6571
-41 2 5.47247 3.43369 7.82443 4.19114 6.69916 9.09153
-42 2 4.75726 4.62849 7.24994 8.09624 5.59982 9.8174
-43 1 3.2394 2.92305 17.5474 -0.484589 33.1528 15.1222
-44 2 3.93082 3.31406 16.9898 -0.722116 -4.79924 0.441987
-45 2 2.93778 3.68549 18.1255 3.8058 -28.2307 -17.5498
-46 1 7.46921 5.27133 6.11017 -1.04832 -15.5011 48.3459
-47 2 7.90561 5.59719 6.92877 -0.90713 11.0324 -30.0179
-48 2 6.96076 4.54233 6.5205 0.0145083 12.7024 -20.8234
-49 1 9.7753 7.02229 11.9825 10.38 0.905424 28.7819
-50 2 10.3185 6.36588 11.5577 3.53671 -5.58238 -7.94156
-51 2 9.14507 7.32646 11.347 -14.6838 3.32198 -19.6076
-52 1 14.1071 3.54759 8.03608 -23.8038 4.02857 -21.7378
-53 2 13.5341 4.25359 7.68722 9.9361 -9.73972 0.838395
-54 2 14.4214 3.88758 8.85457 11.6 9.53944 21.926
-55 1 4.79933 17.2591 4.02624 -13.379 0.496236 -8.73431
-56 2 5.57386 17.851 4.10922 -16.5825 -9.69995 -7.24814
-57 2 4.20396 17.5018 3.27728 17.9024 3.63898 12.5287
-58 1 16.5033 16.6227 10.0525 8.55043 -2.52252 -17.4646
-59 2 16.0579 16.4137 10.8501 -12.2091 1.77219 28.6058
-60 2 15.9447 16.1927 9.39741 3.82195 1.69594 -5.2917
-61 1 1.95551 4.92482 0.485806 10.2127 4.96395 -0.662752
-62 2 2.54163 5.27617 1.19707 -10.7364 -3.48306 -18.9921
-63 2 1.87778 5.63364 18.4632 -0.0680824 -4.88148 10.5435
-64 1 11.8064 13.3616 16.2803 -11.2011 -32.854 -16.2783
-65 2 11.3068 12.5375 16.4476 0.201944 14.5536 10.5803
-66 2 12.2047 13.1237 15.424 4.38621 16.2025 8.43328
-67 1 10.1065 11.0626 16.9483 14.8798 -23.3813 0.89342
-68 2 10.5718 10.2022 17.1278 -15.1514 23.106 -6.44625
-69 2 9.22125 10.8281 16.6474 0.614925 -0.65596 2.44857
-70 1 11.7253 17.5378 13.4688 -9.94093 -22.0621 2.41868
-71 2 12.2582 16.9669 12.8891 0.443382 11.1567 2.15207
-72 2 12.0419 18.4322 13.3705 7.56806 8.72697 -4.32807
-73 1 6.34321 9.31538 12.2256 -11.115 -24.1278 -16.4431
-74 2 6.95505 8.9709 11.5438 -2.74015 10.4344 10.5225
-75 2 6.7633 9.99127 12.7388 17.4243 13.1424 4.46627
-76 1 16.2194 12.7233 2.70094 -4.61478 -5.953 2.95318
-77 2 17.0002 13.1906 2.44934 22.4693 3.83429 -6.00104
-78 2 15.5655 13.415 2.69545 -17.2672 7.42791 2.42646
-79 1 0.634553 12.563 5.85853 -28.5577 11.9856 -12.6208
-80 2 0.914444 12.5082 4.92832 1.43228 -1.32003 11.8657
-81 2 18.3286 12.8558 5.76638 29.2028 -10.3468 5.65715
-82 1 5.19236 16.3841 18.4962 26.3246 -0.931967 -7.14386
-83 2 5.89246 15.8922 18.0344 -14.3156 -2.38899 -1.49205
-84 2 5.72254 16.912 0.454606 -10.9177 5.22319 5.94171
-85 1 0.515157 7.6307 4.06432 40.0561 19.3507 -22.9165
-86 2 18.554 8.04388 3.41083 11.6748 -7.97607 10.9949
-87 2 1.4672 7.83805 3.73432 -48.6916 -7.92141 18.8197
-88 1 3.14333 8.89821 6.52388 -38.7347 7.47588 -5.16066
-89 2 3.55606 8.61579 7.33755 0.264066 -1.79724 4.80444
-90 2 2.15121 8.92424 6.67318 38.4004 -3.38228 -2.38687
-91 1 7.3156 10.3041 16.1747 -22.5262 4.44621 22.8692
-92 2 6.53394 10.4783 15.6406 9.03524 -0.350523 -4.2891
-93 2 6.93671 10.3234 17.0875 14.5541 -1.9474 -13.7178
-94 1 11.1094 1.06061 5.00017 -8.33223 -1.63593 -20.1003
-95 2 11.1653 1.90766 4.53999 7.02718 4.91961 9.72987
-96 2 10.7116 0.517103 4.29895 3.46448 -7.62041 12.1963
-97 1 4.44086 2.70257 13.2121 -8.76198 -6.25056 -12.8305
-98 2 4.61839 3.20254 14.0253 0.411253 -15.6801 0.294236
-99 2 4.37598 1.71769 13.3483 2.92355 28.3656 12.0639
-100 1 8.41481 10.0299 1.78755 2.58083 -12.9704 20.4417
-101 2 8.40154 10.6596 2.53141 -0.930044 -1.16348 -6.83089
-102 2 8.61337 9.15635 2.20556 -3.35942 21.7495 -11.7521
-103 1 10.5245 1.75336 15.553 -8.62776 -1.95945 -5.61675
-104 2 11.4377 1.70086 15.8172 12.2485 -3.82632 7.39579
-105 2 10.5516 1.84495 14.595 -9.16331 1.82149 -1.12185
-106 1 2.77042 12.9421 7.75317 -7.76237 -6.33315 7.0975
-107 2 3.33238 13.5624 7.27685 -2.67968 -0.352894 -3.41328
-108 2 2.03777 12.7029 7.16368 7.79305 2.46945 -1.53229
-109 1 3.64399 11.6862 5.32015 -16.8384 -12.8234 -6.75612
-110 2 3.34983 11.0669 6.0167 8.99611 10.2661 -11.4747
-111 2 2.85416 11.8487 4.76712 13.6242 -0.0526402 5.20338
-112 1 6.87773 14.4784 16.8504 -8.96924 2.55968 -2.39612
-113 2 7.58262 13.8601 16.6681 3.90388 -1.06505 3.99858
-114 2 6.56163 14.7581 15.9821 -2.66358 -1.99085 3.97159
-115 1 14.1744 14.5416 3.41044 10.3942 -0.651763 -8.74467
-116 2 13.655 15.3132 3.20132 -4.79611 11.1016 -3.67227
-117 2 13.7666 14.1672 4.18264 -6.53868 -10.5118 9.50782
-118 1 8.26761 18.1769 16.0723 60.4333 -9.62543 6.95109
-119 2 8.90915 17.473 16.3173 -32.2452 -3.35667 -3.16806
-120 2 8.92378 0.250762 16.016 -23.6515 10.2222 -7.97846
-121 1 4.73314 1.61844 4.90498 10.4838 29.1168 -20.5116
-122 2 3.92346 2.13642 5.08344 11.5633 -7.75976 -5.77828
-123 2 5.26159 2.15735 4.23518 -22.3286 -21.1319 29.8735
-124 1 15.1246 12.8394 16.4387 17.4381 -4.51065 31.9511
-125 2 14.6778 12.9897 17.2989 -1.10989 -1.43715 -21.8055
-126 2 14.5277 12.6911 15.7205 -25.4533 -1.78625 -11.0751
-127 1 15.7863 18.3852 16.7922 25.908 13.3822 31.678
-128 2 16.4574 18.6243 17.5189 -32.4234 -15.7026 -31.1655
-129 2 15.6278 17.4293 16.8067 2.01305 5.51074 5.25351
-130 1 1.13886 1.13555 16.5514 1.07915 19.6556 20.6288
-131 2 1.93696 1.57732 16.8903 -4.88731 -5.90564 -11.4186
-132 2 0.480719 1.50241 17.171 6.36092 -10.7053 -11.3623
-133 1 18.0845 4.58532 15.87 11.914 -13.2929 -3.66508
-134 2 18.5793 3.94883 15.3177 -8.66069 11.808 8.70591
-135 2 18.5822 4.70936 16.6848 -0.518448 -1.56194 -3.55701
-136 1 12.2302 16.9486 16.128 -37.9176 -11.5423 26.3029
-137 2 11.3914 16.5899 16.5469 36.4287 7.40626 -6.62059
-138 2 11.916 17.193 15.2634 5.93841 3.5336 -18.1806
-139 1 15.8788 2.54988 17.9721 5.087 5.67773 0.124923
-140 2 15.7549 3.4391 18.3687 -1.45045 -15.8437 -11.8457
-141 2 15.6801 2.58174 17.0093 2.38633 7.36977 18.7833
-142 1 6.70786 13.8001 10.254 -2.60372 -2.62943 9.53833
-143 2 6.60649 13.5148 11.1732 2.18143 10.2669 -0.00882184
-144 2 6.57676 12.9909 9.76432 1.5038 -4.69959 -12.8892
-145 1 10.141 18.2121 2.80409 9.87418 27.4677 -18.8777
-146 2 10.2555 0.291999 2.14056 -0.137226 -16.5556 14.9505
-147 2 9.2689 17.8819 2.61553 -12.127 -4.1331 -0.131977
-148 1 2.97228 17.7542 6.06181 -6.28377 0.301135 37.0401
-149 2 2.07671 17.601 5.72694 10.6784 2.25774 -14.0772
-150 2 3.63482 17.801 5.37776 -0.270923 -2.52512 -18.6151
-151 1 12.5659 17.001 7.96656 -23.415 -18.3905 24.197
-152 2 11.9071 16.2804 7.97312 11.7411 4.46809 -11.7089
-153 2 12.3405 17.4671 8.78984 12.2149 7.72109 -10.0441
-154 1 14.887 15.2779 8.2893 -14.8827 1.47652 2.73183
-155 2 14.0296 15.7117 8.25541 -5.1427 0.792443 13.0916
-156 2 15.1979 15.4906 7.42354 24.2513 -3.00083 -20.068
-157 1 17.5454 18.3111 0.374663 -13.7707 -4.14946 -2.00055
-158 2 18.2555 17.754 0.11924 20.0055 -25.3354 -15.9225
-159 2 18.0059 0.295965 0.896687 2.592 26.2966 16.2474
-160 1 0.909555 10.373 1.4127 -25.0541 -38.6286 23.1399
-161 2 0.0989843 9.87796 1.71715 28.402 10.794 -7.01331
-162 2 0.540787 11.0804 0.922273 -7.26144 30.0328 -22.846
-163 1 1.56438 12.1819 3.32547 9.10171 15.3717 9.49092
-164 2 1.376 11.5384 2.66679 -5.32309 -27.3061 -8.25977
-165 2 1.61002 12.9703 2.79202 3.36268 15.5511 3.76031
-166 1 0.549815 17.2556 4.8751 10.3167 15.4421 -19.2536
-167 2 -0.00199658 17.9163 5.26632 -10.5855 22.2192 -2.30371
-168 2 0.434878 16.519 5.43169 0.723696 -37.6018 20.4622
-169 1 1.10394 1.00198 9.3932 22.7427 9.86492 -7.57605
-170 2 1.42144 0.685439 10.2466 -8.09769 -6.36772 6.76546
-171 2 0.213433 0.697197 9.27667 -15.9263 -9.88137 4.21803
-172 1 16.7947 2.33275 13.2864 3.73194 4.84267 -27.3174
-173 2 17.0439 2.54012 12.3481 -6.98409 -4.39606 26.1758
-174 2 16.4729 1.42155 13.294 0.162444 -0.657512 2.21945
-175 1 2.4659 15.8297 12.1956 27.3811 -11.2673 13.1923
-176 2 2.9226 15.5311 13.0144 -9.82996 7.11615 -19.573
-177 2 2.93231 15.4201 11.4444 -5.86947 6.23921 4.54204
-178 1 16.4361 15.5441 5.94616 -3.08145 19.3328 -8.8947
-179 2 17.3593 15.4783 6.2724 -11.5576 7.7283 -8.52746
-180 2 16.3183 16.2893 5.29043 11.1937 -18.2696 22.1006
-181 1 5.84475 5.01999 11.7951 -3.08481 -3.45829 -4.75382
-182 2 5.52388 5.87345 12.0737 0.2772 11.9484 7.56792
-183 2 5.11411 4.43946 12.0133 1.47645 -8.9756 -0.689037
-184 1 15.224 4.86392 0.726277 -25.4938 -12.7349 25.4219
-185 2 14.7355 4.51715 1.53205 23.492 12.9767 -22.6649
-186 2 14.5328 5.02763 18.7193 1.17802 2.78752 1.94947
-187 1 16.3449 16.2967 2.11437 10.483 7.37611 -22.6614
-188 2 15.9997 16.7982 2.83675 -10.4405 6.50893 22.1211
-189 2 16.6677 16.9984 1.52582 -1.93062 -9.0043 0.169523
-190 1 0.302094 4.87802 3.79689 -13.2533 37.9479 3.00012
-191 2 0.313912 5.8808 3.95538 6.86913 -44.9842 -7.10747
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-465 2 11.6381 8.44006 8.74837 5.13859 -10.097 -12.5363
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-470 2 4.70405 18.0783 11.8789 8.35901 -0.713622 -15.9457
-471 2 4.65273 17.8196 10.3204 13.2116 10.9899 16.482
-472 1 7.5638 17.6255 1.82385 0.18941 -4.57957 5.58349
-473 2 7.78527 16.8134 1.38126 5.66428 -18.4097 -0.230917
-474 2 7.45334 18.2192 1.09148 -1.66074 15.0057 -4.75644
-475 1 1.8616 12.9257 13.6096 9.14642 8.79388 9.51824
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-477 2 2.19519 13.7677 13.9951 -8.21693 -20.1216 -3.01678
-478 1 9.73071 6.79429 14.803 -9.96431 20.7294 -5.24946
-479 2 9.965 5.93538 15.1079 4.49059 -29.2435 15.7374
-480 2 10.0131 6.81015 13.8895 1.7202 7.35701 -8.16934
-481 1 15.2073 4.3815 10.7753 5.02149 -7.87008 -1.3136
-482 2 16.102 4.07091 10.8622 12.544 -14.2164 -8.54624
-483 2 15.2461 5.11302 11.375 -14.5847 15.9831 9.57625
-484 1 11.1932 6.12384 0.161263 5.03411 2.82645 3.69768
-485 2 11.3288 5.17786 0.364595 -11.2178 11.9329 -9.49937
-486 2 10.2678 6.33084 18.566 9.25768 -12.2342 6.14633
-487 1 0.186838 11.3278 15.1363 -29.5173 30.1692 -23.1318
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-493 1 18.4462 15.4465 12.3531 0.397712 -4.42488 4.01328
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-519 2 8.04408 12.5071 7.93332 27.0995 7.32888 21.0703
-520 1 1.26609 1.94093 3.05591 2.05426 9.79258 -12.831
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-526 1 7.18021 2.17978 14.5671 7.55504 9.68183 9.47496
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-528 2 7.66352 2.97784 14.2972 -3.4628 -8.48803 0.116771
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-537 2 3.52626 8.44288 13.432 10.5553 -8.83156 6.15268
-538 1 3.22981 8.35572 3.63929 7.91603 12.3414 59.3292
-539 2 3.55022 9.08279 3.12704 6.39159 12.4302 -19.4578
-540 2 3.47038 8.64809 4.58003 -14.7797 -20.4427 -37.089
-541 1 5.63158 7.19787 8.5111 -16.5836 -10.0318 8.45115
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-543 2 4.92977 7.35667 9.15199 5.58983 12.4707 2.72685
-544 1 14.8806 1.27947 2.01044 -5.20911 -29.6221 -13.7523
-545 2 14.8531 1.98102 2.64457 3.54145 24.2946 3.1913
-546 2 15.2413 1.51873 1.14568 -0.321243 12.6895 5.96264
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-549 2 7.50349 14.6875 1.21874 4.98636 -2.78068 7.26539
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-551 2 14.9548 0.715658 6.87861 16.0521 20.279 9.35294
-552 2 15.1584 2.15623 7.4957 0.78871 -9.00488 -4.70177
-553 1 4.90948 13.0908 18.526 11.7484 -4.19917 14.2638
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-555 2 5.47193 13.6353 17.9612 2.08739 -3.03703 1.40027
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-559 1 12.072 3.0348 18.3713 9.16845 -16.043 3.97866
-560 2 11.9997 2.53228 0.532204 -11.5106 10.3924 18.501
-561 2 12.5782 2.36842 17.9104 5.62845 7.32417 -26.0863
-562 1 13.2089 12.6783 5.18015 6.63876 -6.29032 2.85699
-563 2 13.7391 11.9795 4.78379 -2.73226 -0.00342211 -8.22979
-564 2 13.3831 12.5487 6.11225 -3.40081 8.86391 8.40941
-565 1 6.04915 7.04527 0.0350485 10.8742 -21.2203 -4.52865
-566 2 6.02805 7.99092 18.6226 -5.46576 23.9499 6.727
-567 2 5.33859 6.76219 0.618839 -5.51003 3.35157 1.33709
-568 1 17.7393 16.0214 15.0094 13.9302 -13.9422 41.059
-569 2 16.9573 16.5339 15.2303 -2.65419 1.12677 -17.6965
-570 2 17.9199 15.9264 14.0844 -11.8828 6.17072 -25.9912
-571 1 13.1897 1.00209 16.5482 9.0285 -11.9403 8.82412
-572 2 14.1531 0.926941 16.6936 -12.5978 2.36886 -2.70952
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-574 1 11.1147 14.5676 7.20714 13.0879 22.2032 -16.1382
-575 2 10.392 14.3041 7.74555 -20.7251 -13.6554 17.189
-576 2 11.8256 13.9392 7.33494 4.5733 -4.90634 5.95678
-577 1 17.5119 8.63301 2.08454 0.0660302 9.5119 10.6671
-578 2 16.6736 8.51459 2.527 -7.33525 3.37542 8.64387
-579 2 17.5132 7.89769 1.49414 7.23803 -17.2019 -20.825
-580 1 12.3543 7.99739 2.01665 -2.5776 9.38468 -13.8973
-581 2 12.1955 8.87571 1.62365 2.26325 -8.37679 12.9533
-582 2 11.9634 7.39841 1.37453 -1.21895 -7.08079 -1.91625
-583 1 11.8862 14.6191 10.3431 -20.5633 -33.2885 -21.2052
-584 2 12.048 13.7971 9.8109 4.18347 28.6601 18.3667
-585 2 10.9021 14.6739 10.3387 21.4811 7.86907 3.51893
-586 1 6.88785 7.04202 15.6064 18.5625 21.2571 16.3476
-587 2 7.79496 7.28653 15.325 -16.282 -10.9681 -3.58347
-588 2 6.76913 7.58838 16.4136 -4.66142 -14.4555 -17.927
-589 1 8.00173 4.72633 13.4744 30.8534 11.0647 12.2619
-590 2 7.23536 4.76996 12.9314 -21.7993 1.23146 -17.3356
-591 2 8.43981 5.59806 13.3773 -8.25054 -18.6352 3.63378
-592 1 13.408 12.1818 14.2607 -3.38159 -13.7589 -5.77775
-593 2 13.0599 11.273 14.209 4.17969 5.9499 4.9999
-594 2 13.8015 12.3234 13.3884 0.552928 6.09909 4.73433
-595 1 14.8332 9.42219 7.30259 -3.18701 -8.441 -7.55641
-596 2 15.6639 9.86655 7.42287 15.173 5.4083 -0.0492361
-597 2 14.1987 10.0431 7.62107 -17.8235 6.30723 6.71627
-598 1 12.6528 17.0596 3.07812 -8.70602 18.4808 5.33985
-599 2 12.9496 17.4673 3.92869 -9.46791 -7.74089 -22.4319
-600 2 12.0101 17.6853 2.63014 23.5323 -19.7514 22.4129
-601 1 1.16198 7.14088 17.4585 -7.06812 8.47411 -13.2553
-602 2 0.305081 7.19087 17.9183 5.00325 -4.47293 -7.14563
-603 2 1.04973 7.54449 16.5661 0.440843 -6.25707 18.2149
-604 1 12.7703 5.1502 15.6519 20.537 -9.206 9.03076
-605 2 13.4569 4.49661 15.9358 -13.2491 19.9411 -11.3493
-606 2 13.2029 6.02791 15.5919 -0.675517 -15.6076 2.74775
-607 1 2.52973 3.39372 4.98628 -12.5021 24.9114 40.8727
-608 2 1.78336 3.12225 5.60975 27.8197 11.256 -19.0698
-609 2 2.94772 4.23746 5.36491 -19.3389 -38.1774 -13.5008
-610 1 8.3189 11.2987 13.4496 33.0028 -42.3062 59.2485
-611 2 8.52043 10.9592 14.374 -32.1909 27.8732 -26.3694
-612 2 9.06111 10.8351 13.0577 -1.72326 7.29715 -30.1092
-613 1 12.8789 1.33643 13.3362 0.40834 22.0058 -3.21803
-614 2 13.4118 1.44301 12.5159 -13.2456 3.30889 14.5055
-615 2 12.3632 2.16071 13.5095 17.0122 -18.2145 -15.4576
-616 1 6.34323 13.7037 2.15004 -8.90275 3.4942 1.01633
-617 2 5.67068 13.9831 2.80896 17.8093 -8.54249 -8.97759
-618 2 6.94017 13.0667 2.55763 -1.44693 0.407866 6.84109
-619 1 15.9207 6.60938 12.7941 -14.0219 -16.6873 -1.46208
-620 2 16.3665 7.21966 12.2297 10.4548 13.0291 -14.3606
-621 2 16.4032 6.61209 13.6164 4.57404 0.312906 11.3916
-622 1 16.837 0.713429 9.59537 -4.60186 -23.2491 -5.40047
-623 2 16.7766 18.3812 9.76009 1.861 23.059 -1.51736
-624 2 16.4539 0.846132 8.70764 2.52408 0.807103 8.64662
-625 1 6.14677 11.7538 8.37929 1.46343 -38.2042 -1.58984
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-628 1 2.89887 8.61954 0.44521 -58.0253 1.44029 -30.8084
-629 2 2.28026 8.19904 18.4406 35.2092 -5.33136 7.34884
-630 2 2.23436 9.22701 0.790296 19.604 11.6332 17.9417
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-633 2 10.4858 10.4732 5.58284 -1.09389 -1.85789 13.424
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-636 2 7.02842 16.1335 5.74515 1.47904 6.69628 7.42626
-637 1 6.44804 13.1708 5.58287 -3.43311 -13.1021 10.8705
-638 2 6.66139 13.9646 6.07673 2.2473 5.97996 0.728386
-639 2 6.06157 12.5687 6.2363 0.868112 2.44944 -5.20285
-640 1 16.8203 12.5595 9.83963 -1.29973 -13.3798 -26.0882
-641 2 16.9797 11.9255 9.1094 -0.187484 2.38257 16.1818
-642 2 16.6351 13.3676 9.36293 0.809528 9.54538 5.72824
-643 1 6.04152 2.95052 2.84999 -1.13024 -25.4835 15.2707
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-645 2 5.58314 2.5656 2.09763 0.434854 2.67004 -8.58918
-646 1 10.9107 3.32852 3.29939 -12.4238 -2.51051 -2.149
-647 2 10.2568 3.99067 3.55961 5.98057 0.0707186 3.553
-648 2 10.4887 2.88551 2.55708 3.841 -3.98893 -4.96007
-ITEM: TIMESTEP
-20
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.69334 7.07477 17.9589 0.0661907 -8.15672 -5.93801
-2 2 7.76544 6.892 18.1438 2.06168 0.344835 4.67083
-3 2 8.87494 6.58302 17.1494 0.0923072 2.18051 2.08263
-4 1 18.5724 8.27759 6.8487 9.68108 -9.0135 5.9796
-5 2 0.0748736 7.96696 5.95521 0.0469709 2.78304 -15.7461
-6 2 0.399795 7.62446 7.38749 -2.21574 6.41883 6.02377
-7 1 8.4 18.5641 6.8134 3.87483 8.82198 -0.0595031
-8 2 9.32611 0.166963 6.70047 -3.24105 -1.28376 -0.166563
-9 2 7.89494 0.641414 6.41149 2.5055 -2.76566 0.153015
-10 1 6.59225 1.83896 11.6912 -0.275689 0.302437 5.80014
-11 2 5.92509 2.27303 12.2308 -4.07131 5.9643 -4.10931
-12 2 6.1821 1.00166 11.4658 -1.55571 -7.95905 -4.17259
-13 1 7.1255 5.73378 2.34451 -23.1841 27.0209 10.5427
-14 2 6.64356 6.29382 2.99422 10.5833 -21.9235 -2.45439
-15 2 6.93596 6.23963 1.54379 8.61204 -12.4491 -6.79559
-16 1 16.2118 10.162 16.1238 9.73263 11.3036 -6.58381
-17 2 17.0956 10.2901 15.7587 -2.05967 -6.96031 3.12171
-18 2 15.9212 11.066 16.279 -7.86411 -1.51367 3.55804
-19 1 10.6155 15.0016 2.3147 2.6864 2.11515 1.56294
-20 2 10.6002 14.5314 3.15674 -2.41534 -3.03603 0.679536
-21 2 11.0785 15.8209 2.51731 -0.0195897 0.981381 0.0978469
-22 1 17.1585 8.25197 10.4305 1.44624 0.93325 5.78222
-23 2 16.6499 8.94547 10.8694 -0.557047 -3.86734 3.9084
-24 2 18.0092 8.65295 10.2197 -0.225121 0.250414 -1.13708
-25 1 14.8741 15.8852 16.3481 -7.08493 -6.82471 0.413246
-26 2 13.9679 16.1979 16.3007 -7.09092 5.8218 -2.34027
-27 2 14.8494 15.2418 17.0641 6.82868 3.48864 5.90805
-28 1 12.1588 13.3817 0.433178 -6.27467 12.7595 -4.80914
-29 2 12.0352 13.6324 18.1551 4.79076 -7.76922 -3.88045
-30 2 11.6846 14.0735 0.910169 -3.08866 -6.36125 10.7585
-31 1 9.27449 5.40778 4.04397 -13.9365 -16.0184 3.55858
-32 2 8.80012 5.02015 4.81047 7.30704 13.9384 -9.37026
-33 2 8.62496 5.33174 3.3181 9.32114 8.483 4.67507
-34 1 1.82732 4.26294 11.6464 -4.04254 -2.69427 0.93532
-35 2 1.77693 5.20244 11.8864 -0.000737327 -7.07977 -0.141665
-36 2 2.24287 3.78422 12.3753 -0.858945 2.71416 -2.4423
-37 1 1.98268 6.82933 8.36887 -4.76513 2.22844 -15.7156
-38 2 2.36253 7.23451 9.15103 4.34961 -4.46197 5.21996
-39 2 2.01952 5.87123 8.47722 1.07428 0.125821 9.68028
-40 1 5.39566 4.39684 7.93565 8.0799 8.40992 8.79829
-41 2 5.46014 3.43633 8.01893 -3.87159 0.552259 -10.4859
-42 2 4.76986 4.63893 7.2446 -2.8004 -4.28351 -0.196723
-43 1 3.26324 2.92599 17.538 -6.48526 11.4036 5.90093
-44 2 3.9521 3.41084 17.0519 -4.33162 -2.5567 2.49087
-45 2 2.74469 3.58038 18.0606 14.1441 -6.64194 -12.4081
-46 1 7.47828 5.27232 6.10849 -6.04695 1.38866 -9.34596
-47 2 7.88111 5.94624 6.68322 -4.96979 -11.9122 3.47667
-48 2 6.82246 4.73008 6.58045 9.57964 11.031 7.72945
-49 1 9.77144 7.02208 11.9904 4.73189 -1.1383 -1.06285
-50 2 10.3467 6.38126 11.5734 3.30689 -2.46386 0.831607
-51 2 9.14216 7.24941 11.3005 -7.52384 3.80108 0.31383
-52 1 14.0798 3.55416 8.05513 -3.28328 4.35009 -1.93857
-53 2 13.7004 4.26501 7.52877 0.673114 -0.544944 -0.0617854
-54 2 14.5392 3.99696 8.77439 -0.252332 -0.945414 2.55344
-55 1 4.73763 17.2389 4.01031 -0.321378 8.61877 -17.0141
-56 2 5.59566 17.6635 4.11691 -0.835388 -5.76098 7.55997
-57 2 4.38449 17.6475 3.19969 -7.45685 -7.93836 11.3283
-58 1 16.5107 16.6056 10.0759 6.54448 8.81329 9.76337
-59 2 15.9397 16.7408 10.8388 -5.01232 -5.78767 -1.53078
-60 2 15.9723 16.2069 9.3894 -4.78788 -4.31379 0.495659
-61 1 1.96746 4.90416 0.450775 -1.81832 7.5424 0.20662
-62 2 2.57813 5.33173 1.07474 -1.76589 -7.7088 -3.71938
-63 2 1.58349 5.65244 18.6136 5.80255 -6.17515 -0.843526
-64 1 11.7761 13.343 16.2841 -6.04701 8.80367 11.8739
-65 2 11.2992 12.5177 16.4849 4.5736 1.77316 -11.3497
-66 2 12.2862 13.2596 15.4658 -7.12668 -12.5479 1.29578
-67 1 10.1128 11.0591 16.9331 1.69597 -16.074 1.546
-68 2 10.529 10.1874 17.0807 -3.30995 11.3925 -3.21813
-69 2 9.18388 10.849 16.7697 3.68635 3.27029 -1.84825
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-598 1 12.6657 17.0265 3.08863 -0.499632 18.4226 10.5493
-599 2 13.0409 17.4141 3.89779 -4.03665 -9.69042 -5.1428
-600 2 12.0457 17.7132 2.78031 5.51866 -13.6109 -0.0343421
-601 1 1.16791 7.14337 17.4519 -17.3777 -0.471365 -9.17207
-602 2 0.285968 6.88879 17.7816 4.71885 8.57951 0.206219
-603 2 0.996987 7.64547 16.6337 5.09703 -7.79381 5.85561
-604 1 12.7928 5.13809 15.6672 21.9233 -6.79759 1.12632
-605 2 13.5314 4.49934 15.6812 -12.3388 3.06691 0.377185
-606 2 13.2535 5.99313 15.6546 -7.1176 -2.71451 -0.771614
-607 1 2.50804 3.40102 5.01245 -9.19737 1.42964 37.6951
-608 2 1.85734 3.08405 5.69632 14.2768 7.06331 -19.9109
-609 2 3.04485 4.07021 5.49582 -10.9118 -9.07044 -17.2872
-610 1 8.33238 11.2579 13.4651 -31.1482 13.4197 6.60268
-611 2 8.24927 11.0816 14.4232 19.8118 -8.42601 -14.5581
-612 2 9.11403 10.9307 13.0113 5.91799 -11.9552 15.0186
-613 1 12.8978 1.37199 13.3367 -3.68795 11.8567 -21.2004
-614 2 13.3586 1.33808 12.4821 5.12584 -5.42725 10.3839
-615 2 12.3812 2.18266 13.2296 0.582289 -3.8456 10.447
-616 1 6.35916 13.6786 2.13932 11.022 -2.36774 12.7417
-617 2 5.81416 14.065 2.83164 -5.92624 2.48265 -4.44044
-618 2 6.97105 13.1303 2.64934 1.90703 -2.61302 -7.4669
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-621 2 16.337 6.66123 13.6439 3.64448 2.92523 3.21919
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-623 2 16.678 18.424 9.8391 7.1202 6.86076 -6.23598
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-638 2 6.60666 13.9979 6.03098 2.95924 -2.27328 1.19215
-639 2 5.97977 12.5923 6.23705 2.74812 2.58161 1.74453
-640 1 16.8067 12.5538 9.81832 0.32671 -4.80998 5.18546
-641 2 16.9975 11.894 9.13199 -1.38663 9.72579 -2.40586
-642 2 16.8023 13.4365 9.43343 1.83869 -5.34542 -5.01893
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-646 1 10.8942 3.30264 3.28891 6.21412 -5.01644 3.41466
-647 2 10.2824 3.98758 3.58006 -2.01501 -0.119341 -5.67488
-648 2 10.543 2.90591 2.48434 -5.60317 1.35459 0.297545
-ITEM: TIMESTEP
-30
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.7097 7.05343 17.9609 20.7509 -2.32452 -4.15205
-2 2 7.78893 6.94819 18.1674 -15.0431 -3.26874 3.90688
-3 2 8.91258 6.41114 17.2706 -4.14568 0.140094 0.745653
-4 1 18.6207 8.28878 6.84456 -10.9758 14.7568 -16.4597
-5 2 0.033254 8.12327 5.87995 7.78297 -6.3031 11.7942
-6 2 0.390602 7.58629 7.343 9.14113 -10.4614 1.3502
-7 1 8.4202 18.5906 6.81681 -12.3331 6.77681 2.70587
-8 2 9.32414 0.194792 6.65918 12.4366 2.53215 -2.1327
-9 2 7.89923 0.683074 6.46691 2.1768 -2.64942 -1.08929
-10 1 6.58134 1.82408 11.6823 -18.6778 6.99539 14.5251
-11 2 5.88329 2.28495 12.2086 12.5233 -11.9933 -14.8966
-12 2 6.20729 0.949756 11.4934 -0.484037 1.974 1.03676
-13 1 7.10261 5.71907 2.36398 18.2567 -30.46 4.77574
-14 2 6.748 6.26194 3.05915 -16.1408 13.0855 0.817955
-15 2 6.89353 6.07497 1.50557 -7.56713 14.4666 -6.71064
-16 1 16.2146 10.1912 16.1045 25.8326 -16.9059 -6.28167
-17 2 17.1924 10.2614 15.9892 -26.0275 4.96146 3.01812
-18 2 15.8649 11.0425 16.3511 -1.01593 12.6392 3.03555
-19 1 10.6309 14.9782 2.32852 5.54907 12.6484 -4.66534
-20 2 10.5683 14.607 3.21596 0.623447 -1.40903 0.430751
-21 2 11.0949 15.8303 2.43151 -6.58286 -12.6372 2.6945
-22 1 17.1592 8.25618 10.4876 -10.0218 -2.97818 8.46282
-23 2 16.7485 8.99843 10.9576 2.65758 -6.15573 0.24812
-24 2 17.9939 8.575 10.1448 6.84049 6.50961 -0.847785
-25 1 14.8275 15.8902 16.3678 -10.7483 8.55828 -7.5541
-26 2 13.911 16.2262 16.382 8.40977 -5.5752 2.0788
-27 2 14.9328 15.3229 17.136 -2.68587 0.983086 7.72287
-28 1 12.1445 13.398 0.450021 7.16446 -9.51802 2.88894
-29 2 12.0254 13.4023 18.1304 -4.57533 9.09159 6.34311
-30 2 11.5749 14.0284 0.911779 -3.72154 -0.858053 -5.79964
-31 1 9.27791 5.43254 4.03115 12.5872 2.27984 -15.9713
-32 2 8.88042 5.04351 4.80522 -11.7175 -1.93285 8.71688
-33 2 8.63164 5.36398 3.31053 -0.238489 1.95718 4.1093
-34 1 1.81582 4.23406 11.6392 3.52665 -33.0533 9.77708
-35 2 1.78778 5.15359 11.8657 -3.54286 18.5189 3.84305
-36 2 2.12638 3.75505 12.4373 -4.00166 7.6753 -17.1576
-37 1 1.99877 6.82017 8.35649 4.97761 -1.46296 10.7796
-38 2 2.31944 7.23424 9.17304 -0.0326511 4.09138 -10.3959
-39 2 2.07937 5.88268 8.56766 -7.36821 -1.33929 -3.79841
-40 1 5.395 4.41162 7.94446 4.05063 -3.43427 6.53634
-41 2 5.41133 3.44966 7.94196 6.73946 -4.4132 0.768998
-42 2 4.74595 4.62804 7.28165 -7.35272 12.6119 -8.90882
-43 1 3.28409 2.93052 17.527 4.91883 3.31559 -8.51102
-44 2 3.97895 3.44036 17.0791 -2.08356 -9.03714 -1.68785
-45 2 2.70652 3.59221 17.9099 -2.28402 5.9437 7.00724
-46 1 7.47067 5.28165 6.09824 -7.47353 5.76211 -2.63966
-47 2 7.88561 6.05707 6.46631 15.843 7.70036 2.30241
-48 2 6.86027 5.05727 6.79609 -9.98425 -16.5426 3.24835
-49 1 9.77462 7.02047 11.9927 -3.16333 0.34511 -3.92757
-50 2 10.3836 6.39122 11.588 -5.90607 3.51948 -2.51732
-51 2 9.0529 7.19715 11.3548 12.4276 -3.26368 6.69514
-52 1 14.0466 3.57679 8.07144 18.6703 -0.348541 19.5758
-53 2 13.8937 4.22019 7.39343 -5.64007 13.0869 -9.16622
-54 2 14.611 4.0279 8.7381 -15.3074 -10.3909 -10.441
-55 1 4.67183 17.2138 3.98342 -17.1629 -17.7927 10.2823
-56 2 5.57476 17.4036 4.21567 13.953 12.775 -5.74716
-57 2 4.34342 17.7474 3.25626 2.59666 4.69733 -2.98879
-58 1 16.5112 16.6016 10.1232 -22.4077 14.5184 19.5552
-59 2 15.797 16.9077 10.7255 16.9762 -11.2391 -6.18282
-60 2 16.019 16.127 9.45142 2.29692 -6.2585 -6.10264
-61 1 1.96965 4.87893 0.40906 -10.7697 -8.55226 -4.93465
-62 2 2.66061 5.27529 0.941341 5.5274 3.49831 6.88318
-63 2 1.47511 5.62215 18.6951 6.32177 2.44726 -2.78863
-64 1 11.7331 13.3335 16.3023 -6.06186 -8.167 -3.78825
-65 2 11.2597 12.4992 16.3612 -10.498 -1.32756 10.0093
-66 2 12.2577 13.1697 15.5177 8.21427 7.2284 -4.69488
-67 1 10.121 11.0486 16.9167 -7.88764 10.2638 -1.90592
-68 2 10.5124 10.1783 16.9786 2.49636 -9.86729 -0.127492
-69 2 9.16626 10.9164 16.816 6.71354 -1.99355 -1.80005
-70 1 11.7161 17.4964 13.4564 0.653858 7.10726 11.4031
-71 2 12.4343 17.1488 12.9211 3.60089 1.57548 -4.57497
-72 2 11.8646 18.4589 13.5472 2.97554 -11.89 -7.13537
-73 1 6.3779 9.31416 12.2259 -8.95234 15.1635 22.3379
-74 2 6.77463 8.98312 11.4273 14.2971 -1.19702 -8.86117
-75 2 6.96666 9.97806 12.6372 -2.9053 -11.0825 -10.5803
-76 1 16.2282 12.7644 2.6938 13.255 22.6007 -2.42149
-77 2 17.0484 13.1981 2.39924 -4.54016 -10.6437 3.48813
-78 2 15.6471 13.522 2.85837 -6.5992 -7.46489 -1.32569
-79 1 0.640508 12.5852 5.88727 21.753 -1.83143 4.54161
-80 2 0.997304 12.3975 5.01963 2.04371 1.22983 -7.11515
-81 2 18.3646 12.7399 5.72186 -19.0302 3.73655 0.683884
-82 1 5.21387 16.4194 18.454 4.66732 -1.11443 8.72996
-83 2 5.89359 15.806 18.1817 0.824082 -8.56943 -13.0935
-84 2 5.59435 16.7978 0.603858 -5.48698 7.00748 3.62952
-85 1 0.548987 7.64401 4.10842 0.670348 4.32997 2.73018
-86 2 18.6015 7.92625 3.40384 -3.24873 3.72744 -1.92559
-87 2 1.36738 8.12724 3.94642 3.53853 -5.18785 -2.83474
-88 1 3.12734 8.93117 6.50347 30.4123 1.43415 3.20415
-89 2 3.68489 8.55498 7.21169 -11.4249 4.27745 -10.9708
-90 2 2.23185 8.74841 6.74202 -19.2185 -4.73256 7.28786
-91 1 7.31515 10.3274 16.2171 -7.5998 2.86538 3.08356
-92 2 6.58991 10.5191 15.6248 2.07633 0.375924 -7.53004
-93 2 6.86928 10.3012 17.0718 3.58834 -2.41696 5.50844
-94 1 11.1056 1.03439 5.00906 5.66297 2.87297 -9.25474
-95 2 11.3082 1.81468 4.47889 -2.42802 6.95123 8.17266
-96 2 10.7866 0.43271 4.33294 -5.36858 -10.0003 1.63315
-97 1 4.38851 2.75082 13.2055 -1.16421 16.6802 -23.4007
-98 2 4.78143 3.22961 13.9394 0.315345 -9.27332 13.6616
-99 2 4.20912 1.83275 13.4212 4.21877 -6.70893 11.8835
-100 1 8.39225 10.0828 1.81263 -0.204034 19.0364 -5.60934
-101 2 8.35289 10.7959 2.47026 -1.38438 -3.08289 -2.87504
-102 2 8.81547 9.35618 2.25702 3.41266 -13.1645 6.66357
-103 1 10.4926 1.73671 15.571 11.1439 -7.64614 -12.2914
-104 2 11.3949 1.40928 15.4244 -6.59208 6.73213 11.009
-105 2 10.2461 2.06593 14.699 -6.9068 1.71228 -0.826453
-106 1 2.72763 12.9186 7.78215 1.53907 -1.41162 9.17357
-107 2 3.36352 13.5565 7.43734 -3.21302 -0.65885 -4.12251
-108 2 2.22004 12.5809 7.03913 -2.76352 5.50699 -3.09439
-109 1 3.68558 11.672 5.21041 4.08504 4.36046 -3.38247
-110 2 3.45481 10.9554 5.79468 0.598863 -9.40064 6.30918
-111 2 2.92113 11.7973 4.6466 -2.33635 3.52119 -7.07475
-112 1 6.80415 14.4796 16.8864 5.34146 -11.2852 2.95693
-113 2 7.68462 14.091 16.8709 -3.70601 4.15103 0.993665
-114 2 6.49099 14.4407 15.9783 -2.62919 9.78665 -2.68056
-115 1 14.176 14.5561 3.39307 -12.5209 -3.15767 3.59597
-116 2 13.6245 15.3467 3.3085 5.15733 -4.43597 -5.06132
-117 2 13.635 13.92 3.89178 10.6994 6.10439 -0.0738324
-118 1 8.31018 18.1523 16.0453 25.0942 2.73084 1.98444
-119 2 8.89462 17.4796 16.3723 -6.95894 -25.3404 9.38217
-120 2 8.98968 0.119946 15.7574 -11.3153 21.4924 -7.69748
-121 1 4.73581 1.63729 4.92804 -12.581 -10.4736 11.5054
-122 2 3.83953 1.97889 4.8343 1.42607 1.89675 3.67103
-123 2 5.27039 2.18299 4.37483 11.2234 12.2757 -18.577
-124 1 15.0504 12.7475 16.4383 22.4341 -19.9388 -26.396
-125 2 14.708 13.1949 17.1966 -19.6268 9.49299 12.0559
-126 2 14.4413 12.6723 15.6738 0.429593 5.89098 19.3668
-127 1 15.7794 18.4162 16.8297 -23.8108 0.224717 -24.365
-128 2 16.2557 18.6157 17.6209 13.9809 -1.68 17.1984
-129 2 15.4229 17.5182 16.8969 9.44127 2.10519 2.83182
-130 1 1.1656 1.1613 16.5455 9.88565 -3.33075 -8.05438
-131 2 1.89055 1.78579 16.6066 9.02992 -0.102422 -1.61706
-132 2 0.673214 1.35844 17.3295 -13.4515 3.62078 11.8035
-133 1 18.1028 4.54571 15.8941 -4.73113 6.48399 7.96005
-134 2 18.5013 4.04336 15.196 5.27298 -10.1152 -10.2677
-135 2 18.7433 4.58481 16.606 1.22293 0.259147 -1.01212
-136 1 12.236 16.9836 16.146 14.9412 3.5391 -27.9779
-137 2 11.6416 16.3841 16.5672 -17.548 -8.54782 13.2608
-138 2 12.0887 16.8479 15.1863 -0.907912 9.23395 13.7712
-139 1 15.9498 2.53257 18.0253 10.6473 -13.6828 8.83411
-140 2 15.5627 3.24781 18.526 -5.22656 12.7326 -1.10284
-141 2 15.751 2.68965 17.0989 -3.04742 3.76351 -4.61681
-142 1 6.7038 13.8197 10.2271 2.9338 -17.2727 -3.34939
-143 2 6.61667 13.5512 11.144 -2.24755 5.72821 7.93099
-144 2 6.68776 12.9653 9.76874 -1.43812 10.35 -6.56898
-145 1 10.1318 18.2649 2.7724 -13.411 -9.16786 2.85058
-146 2 10.3828 0.244178 2.09267 2.54842 10.4954 -6.81354
-147 2 9.19143 18.056 2.59362 16.7762 1.59207 3.74676
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-150 2 3.76803 17.7869 5.51609 -16.1123 2.00349 -4.76697
-151 1 12.5756 16.9274 7.99763 -5.18448 9.92793 0.0594024
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-154 1 14.8838 15.2691 8.24901 11.9288 7.15592 -19.4456
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-156 2 15.419 15.3185 7.43747 0.964457 -9.38205 7.76842
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-162 2 0.609768 11.125 0.785047 6.92113 -8.95227 10.8017
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-165 2 1.63695 12.9742 2.77054 4.15295 9.67724 10.1418
-166 1 0.571199 17.2371 4.87124 -14.5407 6.59112 32.0774
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-175 1 2.55595 15.84 12.1915 -9.99296 7.89206 -20.2214
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-178 1 16.4223 15.613 5.98575 -3.71667 -18.1819 11.7841
-179 2 17.3247 15.5921 6.33835 -0.216171 6.69275 -4.6749
-180 2 16.2529 16.4332 5.52058 8.23488 6.69239 -4.77655
-181 1 5.80627 5.05529 11.7835 2.20346 1.03406 8.57972
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-191 2 0.500225 5.77685 3.71679 7.2244 19.9811 4.59738
-192 2 1.02077 4.40389 4.23265 -9.838 12.5034 -4.93629
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-197 2 1.89308 14.4183 9.03602 24.2615 -17.8348 -5.78778
-198 2 0.899054 13.8694 10.146 16.149 11.9497 -18.7143
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-200 2 13.2136 17.4084 11.1616 -1.58446 0.630618 -8.00902
-201 2 13.0391 15.8864 11.302 7.59245 3.60181 -7.14688
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-203 2 4.10181 2.05657 0.255283 4.3012 0.912352 -3.9516
-204 2 4.12143 0.893804 1.23429 -1.01367 -7.44934 0.356301
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-475 1 1.91036 12.9101 13.6013 -3.96045 -14.8375 -19.2024
-476 2 1.39392 12.2568 14.0828 0.939403 1.79227 7.54842
-477 2 2.06766 13.6568 14.1634 3.48639 14.3121 10.7878
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-479 2 9.86519 5.84438 15.0146 -5.66436 10.7434 4.7021
-480 2 10.1054 6.93436 13.9655 -4.91522 4.89205 -3.51643
-481 1 15.2489 4.31705 10.7696 10.3165 19.1063 17.7081
-482 2 16.2033 4.28261 10.8841 1.13215 -16.3849 -6.84609
-483 2 15.045 4.99149 11.4324 -10.9146 -3.35461 -8.40134
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-488 2 18.1083 11.5338 14.3994 8.87914 -3.31428 2.86805
-489 2 18.675 12.1405 15.6491 -0.376992 -6.76779 4.41889
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-492 2 7.92776 8.76781 7.32981 -4.82181 7.51802 -3.03552
-493 1 18.3776 15.4097 12.3582 -11.3114 -7.16639 4.00893
-494 2 0.682756 15.4096 12.2525 13.0982 4.14044 -6.05458
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-498 2 17.404 4.59908 4.81371 -8.86364 -4.80736 14.9956
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-519 2 8.11227 12.3461 8.03152 -32.7632 10.2849 9.08461
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-528 2 7.77929 2.92256 14.3836 3.82883 9.51482 -6.38734
-529 1 18.5827 14.6796 2.1698 -24.3208 -2.36026 -2.50397
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-534 2 9.23975 3.40361 12.8511 1.73763 -0.77134 6.44595
-535 1 2.86173 8.92609 13.0404 7.24036 -2.57601 -2.21085
-536 2 3.32754 9.76259 12.8684 -5.41233 -1.95407 1.34833
-537 2 3.53569 8.30272 13.3558 -0.616664 3.71534 -0.977901
-538 1 3.21505 8.40688 3.66968 15.7234 22.1036 -19.602
-539 2 3.76887 9.07341 3.20135 -16.7118 -11.852 2.14794
-540 2 3.39007 8.60458 4.57891 -0.363765 -1.98929 20.9454
-541 1 5.60252 7.19004 8.53175 5.86958 -4.86959 9.5617
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-543 2 5.1548 7.42343 9.34691 -7.32508 9.6882 0.185442
-544 1 14.8904 1.34267 1.9851 -2.44355 -11.2972 17.4528
-545 2 14.6303 2.11535 2.51846 2.91157 0.487188 -15.3266
-546 2 15.025 1.53806 1.05778 2.17575 14.4946 -4.76666
-547 1 8.30348 15.1948 0.839181 1.62975 3.11742 -15.2912
-548 2 9.05101 15.1086 1.44328 -1.42893 -5.28711 5.64984
-549 2 7.54504 14.6965 1.17349 5.50357 -4.17517 7.24781
-550 1 15.6062 1.34647 7.22998 12.9139 6.24135 5.03718
-551 2 15.0343 0.764422 6.7383 -10.7397 -5.17 -5.22658
-552 2 15.1371 2.18077 7.35367 -5.42005 -2.19365 2.65732
-553 1 4.96367 13.0608 18.5175 -8.25637 -3.65043 -17.7207
-554 2 5.34878 13.2483 0.722802 8.16177 0.261597 12.4464
-555 2 5.65153 13.2431 17.8644 -2.22894 4.298 3.81358
-556 1 15.3614 8.50445 18.1376 -9.02232 -8.38547 12.9254
-557 2 15.7319 9.00583 17.4156 5.20151 10.9324 -8.24127
-558 2 15.1687 9.14311 0.198883 4.58141 -1.82544 -4.44514
-559 1 12.0904 3.05083 18.3558 5.74067 -18.2993 3.78166
-560 2 12.2947 2.48128 0.458355 -7.48955 9.04159 13.408
-561 2 12.4465 2.47277 17.6781 -3.43414 10.0689 -17.6065
-562 1 13.2065 12.6801 5.18634 5.84251 -1.21193 6.01102
-563 2 13.6832 11.8727 4.98831 0.374712 -2.89081 -11.6293
-564 2 13.5252 12.8732 6.07674 -9.12379 3.52213 -1.02632
-565 1 6.05538 7.10808 0.0622478 7.64822 4.54905 2.96407
-566 2 5.99209 8.01824 19.0386 -2.92171 -4.08442 -8.95141
-567 2 5.21644 6.68693 0.272307 -1.20959 2.69213 5.93171
-568 1 17.7218 15.9656 14.99 27.5308 -15.6865 18.0891
-569 2 16.9388 16.4863 15.1181 -14.3434 5.91292 -14.0866
-570 2 17.911 15.7342 14.0701 -14.8265 10.2647 -3.26624
-571 1 13.1712 0.994875 16.5867 2.52549 -1.56274 -3.32645
-572 2 14.0875 0.750433 16.7652 2.07951 0.899412 2.60052
-573 2 12.7522 0.177983 16.2988 -0.931869 -3.47373 4.92885
-574 1 11.0723 14.6005 7.26575 -13.1255 -10.0571 4.65979
-575 2 10.3507 14.0428 7.62559 10.576 8.81418 -2.61622
-576 2 11.902 14.168 7.50495 -4.44994 -4.81764 -1.49609
-577 1 17.5239 8.59779 2.09084 -4.28833 -20.5194 -15.9758
-578 2 16.6824 8.33187 2.48237 1.37862 7.81735 4.46419
-579 2 17.5834 7.99355 1.32242 5.93631 9.11716 13.4418
-580 1 12.3581 7.93946 1.97566 -1.89696 -6.27914 -3.50436
-581 2 11.9505 8.79823 2.04436 -0.86405 10.6038 1.69948
-582 2 11.9097 7.53044 1.22383 5.98844 -6.29912 5.7943
-583 1 11.9176 14.6241 10.3724 -2.87076 17.8373 18.3305
-584 2 12.1889 13.9308 9.80998 14.0474 -22.5763 -16.4958
-585 2 11.017 14.792 10.1004 -10.4734 4.60408 5.02203
-586 1 6.86179 7.0045 15.5825 0.298402 -7.5032 -11.9192
-587 2 7.72978 7.09161 15.1865 4.58892 -5.83629 -5.839
-588 2 6.8806 7.68521 16.2363 -7.39186 11.3873 16.6815
-589 1 8.0061 4.66768 13.4643 -26.1906 -20.4665 -29.1007
-590 2 7.40104 4.82554 12.6933 13.2028 -5.13213 23.0799
-591 2 8.47723 5.469 13.5831 13.4856 24.6751 2.60837
-592 1 13.392 12.1682 14.29 6.21681 3.24263 -1.56593
-593 2 13.3744 11.2127 14.1772 -7.69192 -2.80185 3.02585
-594 2 13.9051 12.489 13.5384 -1.40129 2.2659 -1.62493
-595 1 14.7806 9.45441 7.28093 -11.5532 20.7697 15.955
-596 2 15.4984 10.0862 7.4818 -3.61589 -14.7511 -6.73617
-597 2 14.0294 9.75726 7.82532 9.94729 -6.45384 -10.5104
-598 1 12.6903 16.9959 3.11063 13.9021 -20.0527 -1.11079
-599 2 13.0479 17.2495 3.95961 -1.86196 6.25123 9.18833
-600 2 12.0243 17.6278 2.88206 -13.6174 14.7021 -2.85583
-601 1 1.14933 7.13689 17.4392 -10.8552 -5.82346 1.42608
-602 2 0.254324 6.85235 17.6903 1.68989 10.0465 1.1249
-603 2 1.04814 7.64429 16.6282 0.816381 -0.80389 -4.56811
-604 1 12.8311 5.11146 15.6849 -17.6595 -4.33947 -1.38663
-605 2 13.5036 4.46543 15.459 7.94947 -3.95791 3.77703
-606 2 13.2565 5.97185 15.6774 7.16 2.75079 -1.64654
-607 1 2.47852 3.39671 5.05511 -15.8601 -20.9034 -7.20071
-608 2 1.89248 3.0773 5.76599 4.829 7.89548 -3.4806
-609 2 3.06433 4.04634 5.42706 4.34046 14.9349 7.02505
-610 1 8.31182 11.2281 13.4853 12.2486 -8.92827 -7.03776
-611 2 8.34382 10.988 14.3869 -16.2376 0.866389 37.005
-612 2 9.12412 10.7865 13.2309 -0.249665 2.67206 -26.3927
-613 1 12.9087 1.417 13.3166 0.0274524 -25.355 19.3096
-614 2 13.4801 1.21198 12.5759 3.32243 8.60198 -10.444
-615 2 12.4274 2.20637 13.1188 -4.80778 18.3372 -7.59901
-616 1 6.3961 13.6531 2.14242 21.3539 -7.72513 -19.5528
-617 2 5.86296 14.1246 2.76583 -10.9825 4.85946 19.6126
-618 2 7.0399 13.1177 2.63436 -6.77103 3.35988 1.82582
-619 1 15.9312 6.57282 12.7577 9.39393 9.94387 -6.4398
-620 2 16.4454 7.11896 12.1297 -10.141 -7.43973 7.84454
-621 2 16.2972 6.7745 13.6327 -0.398164 -4.05689 -3.4507
-622 1 16.8338 0.714138 9.59622 -4.58014 7.56344 -3.36861
-623 2 16.786 18.4184 9.78234 2.45796 -8.84878 0.088887
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-625 1 6.14371 11.7069 8.36929 2.81279 3.26044 -4.5559
-626 2 5.21452 11.6136 8.62066 2.93526 -5.28935 1.80511
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-629 2 2.20875 8.30366 18.4701 -9.93413 -28.5632 -26.9968
-630 2 2.30006 9.32334 0.801848 8.26615 13.7996 15.8107
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-635 2 7.17812 16.0056 7.37746 4.55156 8.98271 2.0062
-636 2 6.84858 16.4009 5.89838 10.4548 -3.40393 4.92981
-637 1 6.44667 13.1112 5.62964 2.65073 6.32881 3.74437
-638 2 6.67596 13.9769 6.00675 -0.0120675 -6.80172 -3.34498
-639 2 5.96115 12.6448 6.31389 0.45756 -2.92263 2.45964
-640 1 16.7937 12.5442 9.80018 5.98989 11.7335 -8.95445
-641 2 16.9887 11.9765 9.05284 -0.702856 -11.4944 -2.64553
-642 2 17.0098 13.4184 9.45025 -4.64512 -2.35242 9.41775
-643 1 6.08081 2.94855 2.81201 5.81343 6.87552 13.2918
-644 2 6.21399 3.88965 2.59312 -1.02666 -12.0092 -4.68113
-645 2 5.77459 2.45978 2.03916 -1.91968 5.61369 -5.09877
-646 1 10.8797 3.26448 3.27711 -5.41025 -2.45564 -6.20574
-647 2 10.301 3.99846 3.49319 -0.0844139 2.78359 4.78679
-648 2 10.5123 2.93026 2.45079 3.61554 -5.12824 0.569032
-ITEM: TIMESTEP
-40
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.73557 7.01799 17.9607 21.964 -6.69295 -3.41675
-2 2 7.837 6.97936 18.244 -22.923 1.28376 8.03757
-3 2 8.84363 6.25859 17.3828 1.27689 0.0651665 -4.69765
-4 1 18.6647 8.30209 6.83035 -0.644058 3.99523 -48.5507
-5 2 0.211245 8.12789 5.86514 -9.60619 8.91963 25.083
-6 2 0.465598 7.58914 7.26037 9.90688 -14.2806 22.1152
-7 1 8.44495 18.6364 6.8238 -19.0399 -0.344231 6.51496
-8 2 9.34052 0.200584 6.61788 21.6732 5.78047 -4.99449
-9 2 7.92466 0.711623 6.44684 1.16681 0.183702 -1.11302
-10 1 6.56005 1.80411 11.6838 -38.7214 4.43655 14.793
-11 2 5.75321 2.272 12.0538 30.5925 -16.6996 -9.96133
-12 2 6.22943 0.898268 11.5156 6.32845 11.0599 0.0206858
-13 1 7.08366 5.68816 2.38617 22.7225 -30.9477 -12.475
-14 2 6.58152 6.21056 2.95839 -27.8787 23.1579 37.4024
-15 2 6.84697 6.04683 1.54845 0.038941 9.08719 -25.9535
-16 1 16.22 10.2137 16.0864 41.4588 -5.13522 6.23048
-17 2 17.1921 10.3703 16.208 -28.8473 -8.8876 -9.54756
-18 2 15.8271 11.0171 16.4051 -13.971 12.6367 2.51598
-19 1 10.6448 14.9575 2.33364 6.27542 19.2207 -0.856148
-20 2 10.5562 14.6084 3.22703 2.40752 -4.54155 -3.02292
-21 2 11.1101 15.8129 2.46012 -8.85901 -18.4002 -3.84051
-22 1 17.1611 8.2532 10.553 -11.2529 -0.0170881 12.6501
-23 2 16.8393 8.94572 11.1538 -1.12797 -5.57792 -5.31501
-24 2 17.9446 8.61302 10.1436 10.8511 4.56282 -2.94704
-25 1 14.7728 15.897 16.3892 -19.7826 14.9663 0.46496
-26 2 13.8411 16.2137 16.4626 21.4068 -5.53606 -7.5515
-27 2 14.9622 15.5552 17.2653 -0.403084 -10.0705 4.87845
-28 1 12.136 13.4022 0.475357 -11.3959 -2.02194 -12.751
-29 2 11.9408 13.3873 18.1673 8.9331 -2.53085 4.8524
-30 2 11.4037 13.9022 0.849725 6.62825 2.84238 11.8203
-31 1 9.29338 5.44787 4.01163 24.6694 12.616 -29.9837
-32 2 8.80858 5.1972 4.76287 -21.098 -14.9153 34.0625
-33 2 8.63435 5.49966 3.31701 -4.42724 -1.21089 -8.36553
-34 1 1.79376 4.18976 11.6282 4.46954 -46.7602 7.51249
-35 2 1.70048 5.09501 11.8512 -4.37305 32.1952 10.6933
-36 2 2.09275 3.70286 12.4334 -4.9207 12.4729 -20.4441
-37 1 2.01732 6.80615 8.34226 1.64844 10.8358 -0.647304
-38 2 2.37448 7.3471 9.0762 -2.77819 -13.6149 -8.9692
-39 2 1.92609 5.89421 8.65385 1.80745 6.26657 1.98394
-40 1 5.38901 4.42498 7.95307 14.0474 9.0477 19.097
-41 2 5.49608 3.48465 7.79451 -4.39314 -7.26091 -3.25333
-42 2 4.79389 4.80722 7.31869 -10.598 0.276841 -18.5158
-43 1 3.29732 2.94293 17.5086 17.2208 -30.0882 -17.6092
-44 2 4.02601 3.30007 16.978 -4.8938 2.423 1.99348
-45 2 2.81217 3.66256 17.8655 -12.7512 26.7583 13.4218
-46 1 7.44366 5.31542 6.10005 -2.04578 -15.3999 -38.6663
-47 2 8.07874 5.97061 6.33436 13.5587 20.8049 21.0336
-48 2 6.95124 5.08125 6.86821 -11.582 -6.53412 22.3247
-49 1 9.78574 7.01841 12.0035 -14.224 -5.31732 -23.9819
-50 2 10.3573 6.41663 11.5027 -2.93892 5.75769 9.08141
-51 2 9.02058 7.16943 11.392 19.9248 1.87014 17.2782
-52 1 14.0222 3.60384 8.07347 21.1656 -3.6634 36.3987
-53 2 13.9951 4.24089 7.37961 -2.65045 17.7741 -13.562
-54 2 14.5465 4.02482 8.8088 -19.0215 -13.1146 -21.9867
-55 1 4.60432 17.1743 3.97092 -4.17058 -8.50894 9.4345
-56 2 5.51528 17.3741 4.10719 24.7317 1.00316 8.45766
-57 2 4.31895 17.8257 3.35422 -16.1123 9.67587 -20.1592
-58 1 16.4938 16.6102 10.1803 -22.58 10.2442 28.8776
-59 2 15.6971 16.8258 10.7464 27.0105 -10.9286 -19.8859
-60 2 16.1827 15.9878 9.51957 -5.57273 -0.00226425 -4.98818
-61 1 1.9645 4.84741 0.368078 -14.0488 -12.8308 -13.2388
-62 2 2.69854 5.15593 0.879033 14.2396 9.43314 15.7095
-63 2 1.5724 5.64147 0.000503254 -0.0595591 4.00938 -5.12573
-64 1 11.6747 13.3071 16.3147 -7.05005 22.2307 18.0491
-65 2 11.0866 12.5598 16.3919 -3.1788 -17.5748 -3.92498
-66 2 12.2584 13.1709 15.5748 2.75178 -8.36686 -13.1919
-67 1 10.131 11.038 16.8986 -21.0542 26.9507 -1.58256
-68 2 10.4848 10.1706 16.8573 15.2828 -28.4038 0.505132
-69 2 9.17797 10.924 16.7712 4.48065 0.743861 -0.190366
-70 1 11.7352 17.4666 13.4614 -1.07936 25.6776 8.56908
-71 2 12.4835 17.2209 12.9203 3.02318 -9.35187 -8.63799
-72 2 11.8077 18.4454 13.5145 -0.798306 -16.7366 -1.43427
-73 1 6.39395 9.3313 12.2301 16.0138 21.1557 17.835
-74 2 6.78657 8.92292 11.474 4.59605 -10.3711 -18.9433
-75 2 7.12055 9.89522 12.5742 -21.4515 -7.31443 1.84288
-76 1 16.2436 12.8045 2.69297 9.19112 6.28957 -1.09055
-77 2 17.1119 13.1995 2.45018 -21.0084 -1.00278 4.98407
-78 2 15.5746 13.5129 2.79044 13.212 -4.74068 -2.98151
-79 1 0.66547 12.6008 5.89246 44.3801 0.278469 12.8923
-80 2 0.944588 12.4662 4.9918 4.15776 -1.70344 -11.3497
-81 2 18.3844 12.6561 5.85431 -44.3715 7.63264 -5.03051
-82 1 5.23201 16.4301 18.4413 -23.1671 11.3407 -2.74477
-83 2 5.81563 15.7669 18.0873 14.8521 -9.88299 1.40517
-84 2 5.51268 16.7513 0.656182 8.57816 -5.72834 2.04059
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-617 2 5.88722 14.0323 2.78408 -20.3944 14.637 16.9787
-618 2 7.03563 13.0797 2.67163 0.317992 1.20831 -5.89746
-619 1 15.9341 6.54969 12.734 7.51439 18.2634 -8.82177
-620 2 16.366 7.12442 12.0552 -8.93517 -14.9663 18.1444
-621 2 16.3202 6.79095 13.5987 -1.79943 -6.04596 -11.4359
-622 1 16.8134 0.715269 9.59469 1.51011 24.5111 -1.75686
-623 2 16.9773 18.4324 9.6759 -2.99022 -25.9416 6.21625
-624 2 16.4855 0.841275 8.69831 -5.26956 1.43879 -3.58435
-625 1 6.14183 11.6821 8.34851 2.12045 33.7206 2.80541
-626 2 5.25373 11.5769 8.68031 -11.2997 -2.21294 6.8592
-627 2 6.41363 10.8186 8.10997 12.8023 -29.2169 -10.6172
-628 1 2.82878 8.69633 0.366162 65.7357 7.98524 25.914
-629 2 2.25196 8.1872 18.4995 -43.1364 -19.0897 -25.1642
-630 2 2.39827 9.3921 0.850531 -20.8372 5.7472 0.329713
-631 1 10.1125 10.4546 6.55694 -3.88563 -4.31924 12.8938
-632 2 10.5628 9.81084 7.11921 -1.26662 -0.776779 -0.718706
-633 2 10.7076 10.6109 5.83303 6.58413 -0.38446 -16.1853
-634 1 6.75197 15.7318 6.59922 10.1749 2.21511 -7.15796
-635 2 7.21229 16.0038 7.38721 0.121014 2.00215 12.9298
-636 2 7.17446 16.2736 5.9175 -9.12202 -3.23328 -2.5626
-637 1 6.44006 13.071 5.66115 9.01876 9.03356 -0.68679
-638 2 6.7952 13.9213 5.9766 -6.67057 -7.15315 -1.80184
-639 2 6.02558 12.6573 6.41982 -1.29087 -3.79345 3.79648
-640 1 16.7894 12.5351 9.7661 -6.01106 14.3853 23.3751
-641 2 16.9466 11.9627 9.02496 7.22561 -5.83165 -16.8213
-642 2 17.1452 13.4178 9.59292 -0.312151 -9.66884 -5.48162
-643 1 6.11103 2.94777 2.80745 -0.0522908 21.1759 -16.381
-644 2 6.20729 3.87808 2.49328 4.01665 -19.1858 15.5438
-645 2 5.82625 2.47942 2.01203 -2.73031 -5.31149 4.59086
-646 1 10.8562 3.22295 3.2592 5.83487 -6.01133 1.10343
-647 2 10.3184 3.99141 3.45824 -8.06424 0.347936 -1.44444
-648 2 10.5285 2.8344 2.43843 -2.26863 2.18612 2.83427
-ITEM: TIMESTEP
-50
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.76267 6.9614 17.9655 18.039 1.32171 0.971735
-2 2 7.88851 7.04905 18.3237 -17.7355 -1.2272 4.07533
-3 2 8.77103 6.18416 17.4071 -1.73171 -4.43635 -4.46665
-4 1 18.7148 8.30367 6.79977 -11.0979 19.7573 -45.8218
-5 2 0.340011 8.13606 5.84126 -7.49685 -0.624375 38.3142
-6 2 0.514278 7.70743 7.38333 14.5888 -19.2797 9.57425
-7 1 8.47639 18.6969 6.83361 -13.2294 -1.25401 8.78355
-8 2 9.37315 0.218195 6.58559 19.0885 2.32763 -3.91705
-9 2 7.98208 0.748711 6.39478 -2.33131 3.58411 -1.86541
-10 1 6.52812 1.78346 11.693 -34.4751 -1.18092 9.20038
-11 2 5.67737 2.21709 12.0036 34.6116 -15.9045 -8.19534
-12 2 6.27488 0.856486 11.479 2.31906 19.7771 3.09659
-13 1 7.04596 5.66579 2.40189 46.2065 -42.3734 -14.42
-14 2 6.39782 6.00892 2.95716 -37.9245 28.3982 32.5204
-15 2 6.93615 6.04049 1.54428 -8.317 15.9019 -18.5798
-16 1 16.2302 10.236 16.0835 20.9593 -16.5275 2.4245
-17 2 17.1756 10.4542 16.2372 -23.2351 0.455296 -7.02457
-18 2 15.6872 10.9657 16.3738 0.757377 12.3052 3.78761
-19 1 10.6519 14.9414 2.32488 9.23959 14.6152 1.78567
-20 2 10.6414 14.4628 3.16471 0.797937 2.29677 -5.70575
-21 2 11.1604 15.7599 2.50148 -7.89724 -14.8548 -1.26363
-22 1 17.1653 8.24769 10.628 -7.00673 -3.15457 9.83212
-23 2 16.8168 8.85992 11.2947 -1.87186 0.196375 -6.64951
-24 2 17.9222 8.68524 10.2369 7.99899 3.60318 -1.68622
-25 1 14.7266 15.9157 16.4191 -13.8739 15.1565 -8.48964
-26 2 13.7936 16.2384 16.3951 24.1732 -8.40377 0.758561
-27 2 14.8582 15.5746 17.3097 -4.06225 -5.68183 -0.795501
-28 1 12.1165 13.3951 0.497647 12.4663 -12.7582 1.83308
-29 2 11.9617 13.3954 18.1814 -7.51799 5.11576 7.21512
-30 2 11.4424 13.8646 1.00511 -0.599491 5.86198 -7.65109
-31 1 9.3022 5.46358 3.98483 37.3 9.28522 -25.3544
-32 2 8.76176 5.25183 4.70521 -26.4917 -13.7331 37.3539
-33 2 8.69012 5.59126 3.27137 -14.2398 -0.31671 -15.324
-34 1 1.75646 4.13824 11.6126 7.13571 -34.631 6.10286
-35 2 1.57168 5.01735 11.8974 -3.49495 27.0073 7.26754
-36 2 2.15491 3.66767 12.3745 -6.50879 7.63382 -13.9832
-37 1 2.03017 6.80422 8.30837 9.29028 16.8447 12.8872
-38 2 2.52076 7.32809 8.97976 -10.1379 -7.93343 -11.4013
-39 2 1.79129 5.98703 8.76166 3.66627 -1.3648 -7.3534
-40 1 5.38278 4.45139 7.96045 1.48715 2.78745 -0.615366
-41 2 5.47525 3.53905 7.69237 2.73507 -15.0654 6.73754
-42 2 4.91072 4.84535 7.233 -11.388 9.54401 -10.9371
-43 1 3.30811 2.94776 17.4802 13.944 -42.282 -21.1312
-44 2 3.9986 3.21817 16.868 2.68053 3.29728 -0.298822
-45 2 3.01647 3.72731 17.8911 -19.397 34.8415 21.3069
-46 1 7.43048 5.35311 6.10326 -4.25319 -13.0158 -27.7806
-47 2 8.09022 5.89476 6.48364 23.034 26.3027 15.5228
-48 2 6.99872 4.97144 6.84559 -15.3695 -14.0963 19.964
-49 1 9.79676 7.01231 12.0156 -14.7328 3.59156 -15.7655
-50 2 10.3705 6.43202 11.4882 -9.23999 6.31012 5.56299
-51 2 9.04301 7.2927 11.4294 23.3546 -9.34629 13.9639
-52 1 14.0089 3.6286 8.06931 13.5755 5.11429 34.4728
-53 2 14.0074 4.36435 7.46412 -2.30693 7.62473 -7.33974
-54 2 14.3705 4.00595 8.91563 -10.4749 -13.1534 -24.8623
-55 1 4.55657 17.1558 3.95973 -9.28017 -24.3455 25.7085
-56 2 5.47914 17.3407 4.055 21.0307 11.7367 -4.03215
-57 2 4.1348 17.6911 3.31263 -3.95253 16.2794 -25.0192
-58 1 16.4751 16.614 10.2504 -32.3258 -7.85569 21.4695
-59 2 15.6275 16.6356 10.7813 29.977 2.99208 -16.9651
-60 2 16.2718 15.9944 9.53771 -1.01186 4.78751 -1.5712
-61 1 1.9619 4.81867 0.319959 -10.9755 -9.70287 -18.0846
-62 2 2.61752 5.08919 0.942567 15.1261 9.15008 18.4356
-63 2 1.74644 5.61951 -0.161427 -5.07436 5.04444 -4.19633
-64 1 11.5961 13.2841 16.3358 -4.45358 14.5896 10.2849
-65 2 11.0454 12.5131 16.3954 -10.7816 -16.1685 4.94665
-66 2 12.1536 13.1064 15.5876 11.3576 1.56581 -12.6168
-67 1 10.1325 11.0245 16.8746 -17.0839 37.329 0.881875
-68 2 10.5383 10.188 16.8005 14.1256 -36.2582 -1.95739
-69 2 9.19072 10.9065 16.7053 -0.138929 -3.60954 1.11764
-70 1 11.7656 17.449 13.475 -8.50487 25.248 2.18402
-71 2 12.3632 17.1066 12.8073 4.24528 -3.45864 -2.0733
-72 2 11.8231 18.4283 13.4081 4.57434 -16.4673 0.201387
-73 1 6.41878 9.35136 12.2283 -7.50229 14.2202 21.4939
-74 2 6.8057 8.89086 11.4896 12.6266 0.651555 -6.79619
-75 2 7.09031 9.88696 12.7035 -9.91308 -10.3657 -12.0835
-76 1 16.2619 12.8358 2.69678 7.42582 31.4023 -4.83963
-77 2 17.0939 13.3284 2.51069 -14.3032 -16.3414 4.28546
-78 2 15.5824 13.5473 2.68145 7.19887 -17.4175 4.43499
-79 1 0.698809 12.6212 5.89369 35.48 3.16674 13.5988
-80 2 0.938081 12.5288 4.97754 4.92149 -4.10163 -12.4931
-81 2 18.4194 12.7439 5.90006 -39.8609 3.63618 -4.1467
-82 1 5.237 16.4363 18.426 1.65878 -0.316472 9.22308
-83 2 5.81108 15.7548 18.0954 4.21498 -13.4949 -13.2329
-84 2 5.56972 16.5656 0.670239 -4.67124 7.34541 5.05152
-85 1 0.592121 7.69947 4.15467 -58.6061 -26.6762 36.9237
-86 2 18.6393 8.0928 3.5307 -12.7545 6.31849 -14.8448
-87 2 1.4218 7.85573 3.82511 72.6481 19.3185 -25.9209
-88 1 3.11983 8.96532 6.48794 54.6199 12.7003 -22.2767
-89 2 3.76913 8.45297 6.98254 -4.7725 1.8296 2.92636
-90 2 2.27977 8.75705 6.803 -46.0396 -12.4219 19.8369
-91 1 7.29807 10.3702 16.2638 20.6686 -0.114663 -24.6428
-92 2 6.66655 10.506 15.5642 -5.16108 2.7891 -5.34334
-93 2 6.78521 10.2638 17.0451 -10.3715 -1.64006 24.8745
-94 1 11.1174 0.987619 5.00277 -7.18116 3.53088 7.25248
-95 2 11.0089 1.86145 4.60844 7.25629 1.31859 -0.585836
-96 2 10.7387 0.391071 4.35918 -2.65397 -7.99376 -8.61355
-97 1 4.35641 2.82374 13.2083 -1.43301 42.1246 -29.6721
-98 2 4.74578 3.12447 14.0221 1.91906 -0.955597 13.0676
-99 2 4.17771 1.91012 13.264 -5.21231 -41.1093 14.0839
-100 1 8.41102 10.1748 1.81577 -7.29686 12.4487 -22.3398
-101 2 8.22152 10.8552 2.46036 0.4991 6.95458 5.373
-102 2 8.69583 9.43786 2.3232 10.7851 -24.1065 14.6426
-103 1 10.4306 1.70557 15.5491 18.4702 5.47966 -9.86629
-104 2 11.3921 1.67519 15.3716 -14.7227 -5.4908 8.94093
-105 2 10.0695 2.09393 14.7416 -3.28742 -2.92827 -1.64813
-106 1 2.67775 12.9037 7.82287 3.09642 7.69249 12.8714
-107 2 3.27779 13.5956 7.51776 -0.922255 -1.64886 -5.76029
-108 2 2.01429 12.7843 7.13996 -0.0248334 -2.64481 -5.98892
-109 1 3.74038 11.6511 5.07858 19.3958 17.4162 2.05128
-110 2 3.60589 10.7736 5.39333 -4.06789 -18.6575 13.0804
-111 2 3.07486 11.8033 4.42286 -17.2397 4.77378 -8.56343
-112 1 6.72135 14.4316 16.9296 11.8603 14.2358 -0.0778856
-113 2 7.64698 14.6853 17.0511 -5.38436 -3.23295 2.03342
-114 2 6.43726 14.8986 16.1349 -2.65892 -7.20284 -3.09426
-115 1 14.1884 14.544 3.35185 -21.8252 -0.368401 10.0779
-116 2 13.5247 15.1958 3.05461 14.5314 -4.887 4.26149
-117 2 13.7567 14.0734 4.09815 10.0173 4.52685 -16.1607
-118 1 8.41325 18.11 16.0503 -13.4237 14.7481 -2.40694
-119 2 9.01353 17.4146 16.1754 14.4883 -45.0972 12.851
-120 2 9.02228 0.139466 15.7926 3.66197 31.0187 -5.55304
-121 1 4.74026 1.68368 4.91774 -8.81747 -38.2992 48.653
-122 2 3.89365 2.07173 5.09257 -16.8489 9.86366 -0.181142
-123 2 5.05165 2.08173 4.1548 23.8621 30.7653 -48.3713
-124 1 15.012 12.6397 16.4637 21.182 -20.8114 -27.7575
-125 2 14.6363 13.1316 17.1743 -19.1608 12.2632 11.0748
-126 2 14.4002 12.4571 15.7145 4.23163 12.8017 20.733
-127 1 15.7141 18.464 16.8736 -48.8091 1.63943 -48.6642
-128 2 16.4537 18.5656 17.3974 52.451 1.55627 42.8989
-129 2 15.6088 17.527 16.6934 -4.99653 -8.13868 6.26406
-130 1 1.24245 1.19714 16.5568 -3.35795 -9.15112 -9.15157
-131 2 2.06126 1.67967 16.5955 12.2536 9.19 1.95012
-132 2 0.738255 1.56007 17.2754 -9.1343 5.49748 13.2621
-133 1 18.1403 4.48045 15.9024 -8.92064 9.41796 12.6958
-134 2 18.2534 3.91822 15.1507 3.10214 -9.7063 -13.7449
-135 2 0.333051 4.53253 16.3579 6.8431 0.540548 1.72555
-136 1 12.2576 16.9773 16.1451 24.3374 26.4028 -39.8206
-137 2 11.5235 16.7559 16.6626 -39.484 -19.8089 22.2101
-138 2 11.9275 17.1263 15.229 8.36672 -7.61232 16.8746
-139 1 16.0311 2.54163 18.1267 15.2184 -17.5558 18.8253
-140 2 15.6351 3.35325 18.4083 -9.02057 20.5203 4.48377
-141 2 15.9018 2.48695 17.1953 -7.32995 1.76863 -25.4669
-142 1 6.72575 13.8191 10.1968 -9.26978 -14.9128 -14.7006
-143 2 6.45064 13.4802 11.0509 2.35225 3.79258 9.11016
-144 2 6.47529 13.1065 9.58166 7.75573 8.69288 2.20437
-145 1 10.1667 18.3423 2.73278 -21.0918 -24.4685 17.5154
-146 2 10.3808 0.422697 2.17354 8.51297 19.7321 -20.8009
-147 2 9.25877 18.0911 2.47579 12.4496 3.13566 3.08398
-148 1 3.02618 17.7182 6.12046 9.12785 6.17449 -5.85825
-149 2 2.19895 17.4959 5.67953 0.482163 3.05546 -3.6427
-150 2 3.66706 17.9189 5.4073 -11.2068 -9.39986 11.0759
-151 1 12.5962 16.8879 7.98687 8.69067 0.386489 -7.96768
-152 2 11.911 16.2378 7.93697 -12.2796 -18.2514 -9.64148
-153 2 12.3467 17.3792 8.75804 4.49939 18.0195 12.184
-154 1 14.8895 15.2713 8.19847 3.78441 6.77747 -24.1674
-155 2 14.0908 15.8092 8.10802 0.530475 -1.70182 9.59272
-156 2 15.3507 15.4528 7.3473 -4.11878 -7.96121 22.2836
-157 1 17.7044 18.2264 0.345927 53.2191 22.2557 3.1655
-158 2 18.611 17.8064 0.306571 -34.334 1.581 -6.33561
-159 2 17.9464 0.534475 0.465882 -17.8927 -21.106 -0.514669
-160 1 0.816649 10.4426 1.34739 14.8692 48.9775 -23.6448
-161 2 0.0612409 10.0129 1.68761 -29.4632 -23.0248 11.5333
-162 2 0.465717 11.2339 0.843051 15.2672 -28.7963 15.4324
-163 1 1.72991 12.2406 3.39174 -15.9976 -2.88445 -44.3457
-164 2 1.42407 11.5936 2.70825 8.45982 5.87631 22.8389
-165 2 1.72198 13.0652 2.87637 5.68226 -3.3333 12.0496
-166 1 0.611993 17.231 4.90821 -34.3512 10.3394 53.8078
-167 2 18.7649 18.0776 4.93361 14.0145 -8.94618 -14.8948
-168 2 0.320128 16.8659 5.79609 20.9887 -2.41003 -36.5782
-169 1 1.10304 0.897417 9.42158 -11.0752 -12.4205 -5.86027
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-171 2 0.260273 0.49253 9.11811 18.1645 10.0729 11.6017
-172 1 16.7431 2.34345 13.2996 -3.12231 -7.25082 27.0749
-173 2 16.9139 2.55723 12.403 6.00909 8.65593 -29.5603
-174 2 16.479 1.41627 13.3001 1.0866 -1.80785 3.13205
-175 1 2.64585 15.864 12.1283 -21.2463 14.7527 -7.08654
-176 2 3.15605 15.3934 12.7599 11.6364 -10.3414 18.5671
-177 2 3.00262 15.6045 11.2815 4.79088 -2.17896 -11.8296
-178 1 16.4298 15.6598 6.07287 -23.7839 -45.9221 18.6798
-179 2 17.316 15.6562 6.39936 21.0579 5.20152 4.08476
-180 2 16.3078 16.3335 5.44341 2.1367 33.4546 -25.3893
-181 1 5.80337 5.0927 11.7988 -16.1764 10.2154 8.68093
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-183 2 5.28663 4.27668 11.796 1.81497 4.13117 2.00496
-184 1 15.1635 4.86687 0.779797 10.276 15.6296 -42.8981
-185 2 15.0374 4.47718 1.61189 -4.55383 -15.7546 43.9488
-186 2 14.356 5.34586 0.597493 -2.57536 1.02491 -2.93315
-187 1 16.3458 16.3763 2.04771 3.47576 3.66541 23.8501
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-189 2 16.7389 17.1226 1.58867 -0.552753 3.82143 -4.99822
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-191 2 0.347221 5.7447 3.93716 8.7619 60.1171 8.48532
-192 2 0.834328 4.39842 4.45398 2.37129 4.71095 -1.99834
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-195 2 2.48389 15.8911 15.0234 3.12674 0.885842 0.387353
-196 1 1.13777 14.6522 9.5263 -30.3315 0.106042 24.0606
-197 2 1.89024 14.3075 9.07024 17.4708 -15.5826 -4.95385
-198 2 0.933623 14.0402 10.2733 8.29602 9.54759 -23.1661
-199 1 13.5292 16.584 11.5416 25.6454 -21.6132 21.0377
-200 2 13.328 17.2834 10.9465 -13.4726 19.9213 -18.5602
-201 2 13.2496 15.765 11.1158 -9.99742 3.11837 -0.28929
-202 1 4.66126 1.44669 0.76776 24.0608 13.759 -10.2694
-203 2 4.19513 2.00271 0.14116 -5.95148 5.85957 -2.67997
-204 2 4.06121 0.755814 1.00952 -11.6339 -11.0076 11.757
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-210 2 12.4189 10.233 4.02648 37.0944 1.09916 3.99775
-211 1 8.27499 12.1796 3.66337 18.6814 -7.12196 -36.2468
-212 2 9.0689 12.5922 3.98877 11.875 7.24467 3.22649
-213 2 7.6764 12.2152 4.36849 -32.1167 2.17346 40.1921
-214 1 14.4874 4.01368 3.28039 -17.5005 -0.0616197 -21.9184
-215 2 14.9648 3.93911 4.08552 21.5727 -0.139675 21.9436
-216 2 13.7566 4.60071 3.48465 -5.84393 1.34015 1.64127
-217 1 5.62374 1.66322 7.51635 70.0554 58.4457 -44.6253
-218 2 5.02312 1.16941 7.9611 -67.4835 -53.4064 45.1295
-219 2 5.39821 1.60037 6.57846 0.425083 -1.20148 0.902483
-220 1 17.8844 1.0604 4.85627 -10.0966 -7.93422 8.12116
-221 2 18.57 1.49808 4.37578 15.6561 4.82809 -15.3219
-222 2 17.6975 1.64814 5.58583 -4.12013 1.11537 7.77052
-223 1 6.80576 9.4106 4.49942 14.9318 -4.14838 16.3077
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-225 2 7.68422 9.10473 4.22333 -4.88591 1.73472 -0.668879
-226 1 2.61188 14.876 1.98504 -6.91902 -4.93882 19.1315
-227 2 3.25848 14.7083 2.68056 -2.68924 0.660774 0.84214
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-495 2 17.812 15.8736 11.72 0.968766 1.6464 -4.64437
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-497 2 16.7942 3.98653 6.05327 18.9035 -16.7679 44.3388
-498 2 17.2936 4.55111 4.6869 -10.7937 -7.24122 14.527
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-500 2 18.5775 3.40914 11.0222 18.8337 10.6004 6.41913
-501 2 17.8312 2.27039 10.3862 -7.09349 4.4518 -2.20884
-502 1 12.3002 -0.0151335 10.1074 11.0606 -47.8945 -14.4391
-503 2 11.4203 0.251866 10.2671 -34.8312 14.3717 9.25421
-504 2 12.8296 0.729107 10.2725 26.3435 36.9272 6.71278
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-506 2 11.0349 9.79085 13.1125 14.2042 0.527855 9.4859
-507 2 10.1856 8.83311 12.286 4.63513 11.4958 0.11243
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-510 2 0.935234 1.94488 7.34043 -2.08916 10.0979 2.30791
-511 1 0.333274 15.3197 6.88029 -14.1577 45.9776 55.0939
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-518 2 9.34597 11.7249 7.45783 10.9221 9.9246 5.15013
-519 2 8.17581 12.4072 7.99758 -53.4732 7.6014 3.58329
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-522 2 1.50342 2.66138 3.33407 8.35517 -3.762 3.05283
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-525 2 5.04559 14.8362 9.90181 -11.0653 1.71965 6.05025
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-527 2 7.13921 1.65822 13.8561 -1.41133 5.62984 3.30149
-528 2 7.58548 3.05039 14.3636 5.58134 3.87352 -5.39735
-529 1 18.5311 14.6245 2.16796 -28.4168 7.73599 -0.688338
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-534 2 9.16543 3.26718 12.8794 9.24196 0.527571 1.01071
-535 1 2.93657 8.90297 13.0427 17.8365 13.1008 0.527628
-536 2 3.20967 9.8454 12.9227 -4.18066 -20.4527 0.554358
-537 2 3.74278 8.43516 13.3493 -16.2822 5.83343 -3.94486
-538 1 3.21464 8.50963 3.72772 0.0178718 14.8284 -74.1155
-539 2 3.59865 9.33251 3.32895 -6.0017 -25.5341 4.84747
-540 2 3.33657 8.62148 4.62381 5.38554 5.83243 67.2306
-541 1 5.61344 7.20035 8.58446 -2.8239 -8.19112 0.0562215
-542 2 5.53456 6.24006 8.54079 8.61958 1.67382 -4.34837
-543 2 5.04066 7.41711 9.32304 -1.21443 9.5719 0.536432
-544 1 14.8964 1.44105 1.93253 -7.61412 -10.5809 19.4064
-545 2 14.4541 2.19461 2.37874 12.2686 -5.42452 -16.4906
-546 2 15.2548 1.628 1.06483 0.86569 15.045 -4.43663
-547 1 8.4154 15.1546 0.810786 1.70028 1.58395 -11.225
-548 2 9.17382 15.0707 1.40016 -1.99176 -3.13146 6.02583
-549 2 7.70673 14.5929 1.15135 2.54266 -0.476233 4.63029
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-551 2 15.0185 0.765154 6.74682 -23.3742 -21.8939 -17.7163
-552 2 14.9729 1.99808 7.60632 -6.19001 12.1291 -0.330309
-553 1 5.0089 13.0207 18.4853 -18.4609 -5.74542 -15.9738
-554 2 5.42479 13.0864 0.690362 9.95106 2.52519 17.0862
-555 2 5.65544 13.3331 17.8473 1.85993 1.51979 0.712767
-556 1 15.3671 8.54929 18.1095 -8.15636 -15.968 22.0227
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-558 2 15.31 9.18561 0.190372 -2.38163 -0.236806 -1.34825
-559 1 12.0802 3.07221 18.3457 4.60183 -13.894 -6.42275
-560 2 12.4859 2.4 0.260392 -4.96838 8.65649 13.1594
-561 2 12.2775 2.7013 17.4791 -3.58827 6.63097 -2.22236
-562 1 13.1993 12.6855 5.15579 5.61247 -4.39703 15.9491
-563 2 13.8115 11.9693 4.94018 -5.07495 0.365899 -6.13845
-564 2 13.2564 12.743 6.12308 -1.32671 2.90452 -5.88021
-565 1 6.08204 7.19061 0.120725 -6.90673 14.7019 -8.65455
-566 2 5.87336 8.13986 -0.0835188 5.89552 -25.7895 13.7146
-567 2 5.2676 6.79179 0.465292 5.04542 5.75855 -0.526985
-568 1 17.7014 15.9063 14.9696 22.6091 -4.25312 7.62853
-569 2 16.8618 16.3646 15.0156 -4.32677 -2.50983 -14.3551
-570 2 17.9392 15.6583 14.0532 -15.4152 10.9643 9.19951
-571 1 13.1673 0.955706 16.6058 -16.4624 13.9879 0.0318296
-572 2 14.0199 0.765403 16.9805 16.2653 -3.85138 1.37902
-573 2 12.7278 0.106773 16.5459 -0.203322 -8.12911 -4.60325
-574 1 10.9967 14.5844 7.33958 -18.0316 -21.646 7.99268
-575 2 10.1705 14.1548 7.70673 29.6081 10.2394 -10.7243
-576 2 11.7328 13.9554 7.47718 -10.5059 7.23567 0.829732
-577 1 17.5629 8.52802 2.09087 -9.01192 -26.3923 -8.78708
-578 2 16.6633 8.41226 2.4486 12.6056 4.50253 0.467713
-579 2 17.6588 7.73531 1.50133 0.834193 24.7006 12.2923
-580 1 12.3809 7.87992 1.9744 6.05515 -15.9846 -5.53898
-581 2 11.7749 8.59773 2.10936 -4.35558 14.0343 4.46215
-582 2 11.9629 7.32605 1.30246 4.89043 0.565697 0.45699
-583 1 11.9793 14.6347 10.4335 18.2405 9.923 28.253
-584 2 12.2756 14.1199 9.71871 15.2703 -21.0335 -29.0838
-585 2 11.0615 14.7405 10.2767 -32.5541 7.66631 -1.56623
-586 1 6.81522 6.956 15.5295 -17.6641 -14.7432 -7.98444
-587 2 7.71149 6.86909 15.2553 24.3623 -4.30517 -12.3513
-588 2 6.87971 7.6292 16.1782 -5.40685 18.4787 21.7047
-589 1 8.03389 4.5887 13.4155 -37.171 -3.64226 -22.5123
-590 2 7.25568 4.78495 12.82 23.9185 -7.87368 18.6792
-591 2 8.43341 5.43391 13.5743 6.319 9.72574 1.79505
-592 1 13.4002 12.1853 14.3374 -4.54681 1.91445 -1.84351
-593 2 13.053 11.3082 14.1695 -1.05297 -9.08012 2.89826
-594 2 13.8525 12.4201 13.5231 2.34057 5.70396 -2.70792
-595 1 14.6576 9.49709 7.25838 9.71531 18.8932 28.1379
-596 2 15.5128 9.94191 7.46983 -15.999 -8.53149 -8.43731
-597 2 14.0596 9.76702 7.98865 8.11873 -7.0154 -18.3951
-598 1 12.7312 16.9238 3.19475 21.2814 -46.1617 -18.4213
-599 2 12.8913 17.1254 4.09275 6.71284 11.8391 31.6773
-600 2 12.0991 17.5238 2.88672 -32.0955 36.7838 -15.6883
-601 1 1.05963 7.10571 17.4007 12.4792 -13.0695 22.2141
-602 2 0.186546 7.34268 17.7101 -8.13154 -6.52047 1.59159
-603 2 1.15324 7.46505 16.5336 -1.37945 14.6986 -20.6467
-604 1 12.8789 5.0234 15.6828 -31.729 4.63914 -0.239626
-605 2 13.551 4.37036 15.6981 25.2388 -22.1242 0.0408259
-606 2 13.353 5.8465 15.7229 6.14669 17.5754 0.411177
-607 1 2.40704 3.36861 5.12193 5.52974 -41.8871 -53.5671
-608 2 1.82145 3.26591 5.8288 -30.6852 -8.64892 41.0269
-609 2 2.78115 4.20498 5.20734 26.4804 50.2953 11.9131
-610 1 8.27515 11.124 13.5771 -2.85187 11.2881 -70.0801
-611 2 8.37295 10.8581 14.431 -1.92558 -15.2628 85.0569
-612 2 8.99363 10.6344 13.1748 6.72692 3.2721 -14.9
-613 1 12.918 1.48119 13.2724 -5.46048 -28.9446 23.2516
-614 2 13.637 1.39783 12.6661 14.6279 -0.945194 -20.1211
-615 2 12.6406 2.36931 13.1901 -10.8983 31.3672 -5.19186
-616 1 6.50945 13.6334 2.15016 9.54562 -3.73103 -23.7728
-617 2 5.85792 13.9589 2.75542 -11.9505 6.96003 17.098
-618 2 7.07728 13.0286 2.63475 0.813075 1.46302 3.43305
-619 1 15.9192 6.52891 12.704 16.1802 17.7634 -8.70325
-620 2 16.3422 7.10874 12.0232 -9.40583 -17.3352 17.4966
-621 2 16.4304 6.67694 13.5293 -11.6709 -4.5663 -12.9766
-622 1 16.8012 0.7168 9.58424 5.37965 28.6432 5.104
-623 2 16.9134 18.4317 9.69441 -4.13374 -28.9785 4.85106
-624 2 16.4797 0.860059 8.69243 -6.31121 -1.15561 -8.50241
-625 1 6.13999 11.6637 8.32406 3.84263 60.0529 3.8669
-626 2 5.34748 11.493 8.80779 -22.31 -6.18549 9.45125
-627 2 6.46273 10.8378 8.08078 19.7827 -51.2376 -16.1138
-628 1 2.82548 8.7059 0.356008 25.1404 7.14145 17.7175
-629 2 2.1872 8.20684 18.5458 -21.47 -27.2684 -27.7438
-630 2 2.28201 9.37487 0.754925 -1.41085 15.0233 10.6798
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-635 2 7.15743 16.0375 7.46176 7.11582 8.10879 3.23091
-636 2 7.28529 16.1142 5.89948 -1.84538 11.4125 4.1387
-637 1 6.44197 13.0281 5.69829 11.2984 8.90971 -1.05733
-638 2 6.79679 13.8886 5.97631 -5.91305 -5.55439 0.155281
-639 2 6.12445 12.6032 6.49753 -3.74834 -3.51916 3.00547
-640 1 16.7803 12.5246 9.7433 1.48678 16.9805 10.4147
-641 2 16.9869 12.0132 8.97443 1.49858 -19.0548 -12.8116
-642 2 17.3026 13.3224 9.61445 -4.02823 0.499055 5.20393
-643 1 6.14077 2.94238 2.79674 5.90568 12.9134 -1.15866
-644 2 6.37771 3.87334 2.54509 -6.86675 -27.0997 0.367621
-645 2 5.77601 2.45475 2.03942 1.6023 9.98348 0.439644
-646 1 10.8329 3.18005 3.24633 -5.48645 -3.34604 -3.46544
-647 2 10.1887 3.87164 3.40992 -1.49044 3.74393 4.82403
-648 2 10.5052 2.73309 2.45537 3.4248 -0.0323397 2.60803
-ITEM: TIMESTEP
-60
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.78901 6.89398 17.9776 -3.5234 1.93788 3.89787
-2 2 7.91305 7.05712 18.3419 -1.4277 0.241332 2.63834
-3 2 8.67661 6.15674 17.3832 1.3639 -6.15529 -7.04239
-4 1 18.7561 8.31771 6.77309 10.5748 -7.50476 -33.4266
-5 2 0.457617 7.9886 5.89382 -17.7288 16.9324 23.762
-6 2 0.568724 7.76979 7.40723 1.86737 -7.24646 12.6232
-7 1 8.51532 18.7703 6.84705 0.662358 -5.68449 9.56329
-8 2 9.4329 0.211311 6.58737 4.53489 1.21926 -2.36791
-9 2 8.05203 0.803554 6.35578 -1.87482 6.91549 -4.54998
-10 1 6.50103 1.76445 11.707 -23.9337 -6.76257 7.94266
-11 2 5.68898 2.17855 12.0897 23.4576 -7.00878 -10.5629
-12 2 6.21872 0.874053 11.3985 3.54415 20.4784 6.13886
-13 1 7.00577 5.62696 2.40487 20.8008 -18.6778 -13.9491
-14 2 6.3381 5.93149 2.99593 -12.7158 11.2498 18.9927
-15 2 6.96044 6.19487 1.63998 -3.33571 5.44078 -9.1088
-16 1 16.2317 10.2379 16.0906 -2.65398 7.02849 4.45196
-17 2 17.1094 10.623 16.0697 3.52116 -7.47169 -6.62031
-18 2 15.6835 10.996 16.3292 -1.12895 -7.31017 -0.603728
-19 1 10.664 14.9341 2.30567 13.0251 3.56406 6.3158
-20 2 10.7336 14.2976 3.03428 -5.34804 6.23285 -3.50086
-21 2 11.2229 15.6743 2.58509 -4.07292 -1.48419 -0.585019
-22 1 17.1728 8.23947 10.7128 -1.64499 -1.99855 0.608593
-23 2 16.6728 8.84067 11.2819 0.316783 0.889357 -0.63917
-24 2 17.9322 8.74349 10.3965 1.71935 0.329185 -1.07247
-25 1 14.697 15.9473 16.4368 -13.7705 -0.197196 -7.11694
-26 2 13.7879 16.279 16.3001 13.6207 -4.8592 3.02749
-27 2 14.6438 15.4158 17.2461 5.07545 7.5417 -4.99128
-28 1 12.1134 13.367 0.528093 -6.39608 9.01831 -4.72995
-29 2 11.8173 13.4954 18.2644 6.74141 -8.66363 -5.87361
-30 2 11.5587 13.987 1.01769 3.38254 -3.71164 8.60635
-31 1 9.30318 5.47999 3.94883 35.8178 1.45581 -2.5285
-32 2 8.76671 5.2044 4.67379 -16.9173 -4.15595 18.9992
-33 2 8.71572 5.58687 3.21666 -20.2172 1.55363 -14.8227
-34 1 1.70529 4.08306 11.601 -3.00308 -9.11056 -2.97947
-35 2 1.52513 4.97184 11.9147 2.37337 9.05749 0.600173
-36 2 2.22567 3.63839 12.2786 -1.82607 -0.283286 1.9059
-37 1 2.04499 6.82744 8.26893 9.18028 14.0429 7.96475
-38 2 2.5896 7.29904 8.93262 -11.3816 -6.25496 -6.31442
-39 2 1.81536 5.98181 8.67357 4.33854 0.450625 -3.71013
-40 1 5.3656 4.4774 7.93824 1.44041 9.72132 7.59831
-41 2 5.44269 3.52851 7.84762 -1.19648 -12.0175 -6.62376
-42 2 4.92598 4.83778 7.16432 -9.0894 -3.97332 -7.9273
-43 1 3.32251 2.9413 17.4443 0.538374 -34.3486 -6.77872
-44 2 3.98642 3.24962 16.8336 8.9197 7.73227 -3.39959
-45 2 3.04976 3.68399 17.9526 -12.2781 23.4468 13.5982
-46 1 7.437 5.38423 6.13063 5.01567 -0.272219 -26.6536
-47 2 7.97737 5.94965 6.66546 10.8347 10.076 12.8667
-48 2 6.99068 4.78917 6.71033 -9.3836 -11.0864 17.8628
-49 1 9.80479 7.01238 12.0379 -9.46641 4.39554 -21.4508
-50 2 10.3276 6.40912 11.4906 -4.30802 3.34771 7.14548
-51 2 9.13044 7.38666 11.4225 10.4612 -8.54147 15.485
-52 1 14.0024 3.65677 8.07153 1.90613 10.1899 13.6881
-53 2 13.9361 4.48059 7.56554 -1.4656 -7.0627 2.39316
-54 2 14.1946 3.93561 8.9889 0.417494 -3.38136 -15.0381
-55 1 4.51888 17.1453 3.95588 7.87944 -4.67708 3.20643
-56 2 5.41436 17.4585 3.90856 16.3959 1.38908 8.05638
-57 2 4.13204 17.4705 3.15493 -16.1768 7.51082 -11.5461
-58 1 16.4506 16.6012 10.3314 -28.9812 -6.12917 4.01051
-59 2 15.5905 16.5574 10.8183 20.4446 2.48532 -11.9951
-60 2 16.2667 16.1387 9.49338 0.364513 2.67256 9.91326
-61 1 1.97065 4.79938 0.260671 -8.10245 -17.5737 -13.0373
-62 2 2.41281 5.12274 1.03667 10.218 10.6244 9.40508
-63 2 1.8267 5.54768 -0.321227 -3.59337 9.6389 -0.147197
-64 1 11.5035 13.2586 16.3577 -0.713967 20.2415 12.8794
-65 2 11.0441 12.4305 16.4814 -6.19498 -9.28579 -2.23027
-66 2 12.0754 13.1484 15.6021 5.65191 -4.41955 -9.63321
-67 1 10.1276 11.0105 16.8449 -6.46201 16.5427 1.83518
-68 2 10.5556 10.1721 16.794 12.0656 -22.7421 -1.13044
-69 2 9.20289 10.8171 16.6996 -9.212 1.56961 -0.130134
-70 1 11.787 17.4505 13.4822 -3.74088 11.88 -4.97071
-71 2 12.2373 16.9277 12.8063 6.56705 3.4706 4.72845
-72 2 12.0251 18.3805 13.3063 -1.30808 -7.68873 2.97322
-73 1 6.42132 9.37259 12.2366 13.1698 8.24141 3.19081
-74 2 6.99069 9.01867 11.5406 -12.3498 -0.982732 4.41902
-75 2 7.03807 9.88277 12.7853 -8.70879 -2.27031 0.0855326
-76 1 16.2815 12.8722 2.70224 -2.02351 7.50879 0.830271
-77 2 17.1172 13.3658 2.56775 -16.1548 -5.18742 1.80773
-78 2 15.5334 13.5108 2.69253 18.3367 -6.33955 1.64103
-79 1 0.729913 12.6587 5.89268 5.90957 5.27776 3.54404
-80 2 1.01336 12.4973 4.99287 4.32656 -0.558571 -7.43154
-81 2 18.4322 12.7877 5.81211 -15.2269 -3.44557 0.704235
-82 1 5.2582 16.4249 18.4194 -10.384 10.1199 -1.35479
-83 2 5.6864 15.6785 18.0038 6.48963 -9.24773 3.62069
-84 2 5.52942 16.4885 0.694307 6.00107 -3.50652 -0.438993
-85 1 0.618748 7.72132 4.16911 -57.0293 -28.7954 36.7096
-86 2 18.6577 8.06272 3.52122 -10.6934 7.30065 -13.2418
-87 2 1.44908 7.88182 3.83946 68.942 18.8036 -26.9673
-88 1 3.13476 8.97804 6.4725 9.50813 11.9402 -13.0637
-89 2 3.74054 8.49646 7.01761 11.8689 -6.06991 10.2621
-90 2 2.28514 8.86225 6.86989 -19.244 -2.30506 4.89646
-91 1 7.29998 10.3842 16.2581 17.8205 -0.109318 -17.8263
-92 2 6.62843 10.5749 15.608 -5.58859 2.04705 -1.34953
-93 2 6.87201 10.3756 17.1052 -6.43011 -2.48695 12.6131
-94 1 11.0863 0.954938 5.00203 0.851153 5.26347 3.05665
-95 2 11.191 1.83687 4.62341 -3.02583 0.75042 -0.451702
-96 2 10.8235 0.406956 4.25776 -2.05383 -4.79736 -1.16032
-97 1 4.33613 2.85707 13.1911 1.54519 27.1095 -5.33994
-98 2 4.57692 3.1724 14.0657 0.352889 6.79614 0.336856
-99 2 4.2364 1.93118 13.308 -7.70759 -34.1778 4.58716
-100 1 8.4203 10.2079 1.80876 2.06346 -1.14808 -20.454
-101 2 8.303 10.9031 2.4489 -3.41662 7.51624 10.9075
-102 2 8.71506 9.44854 2.30018 2.97787 -12.0816 9.03727
-103 1 10.3977 1.70625 15.5267 1.73644 2.79304 1.06494
-104 2 11.3647 1.6343 15.5026 -8.09264 -2.44943 -3.11689
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-634 1 6.80466 15.7541 6.67201 6.06476 3.31695 -2.74514
-635 2 7.12474 16.199 7.46137 -2.48244 -3.95514 6.52968
-636 2 7.21004 16.2686 5.96286 -5.79252 -2.21211 -4.39766
-637 1 6.45958 12.986 5.74076 6.97467 7.4921 0.177054
-638 2 6.67553 13.8767 6.05203 0.11849 -2.56514 -0.0944634
-639 2 6.15828 12.5051 6.51647 -3.32664 -1.56183 1.61673
-640 1 16.774 12.5213 9.71798 -12.6143 2.89661 19.2402
-641 2 17.0082 11.8947 9.03708 5.67192 -3.35034 -8.73073
-642 2 17.3962 13.2453 9.69208 4.02202 2.48097 -6.52464
-643 1 6.17384 2.92225 2.79448 3.9775 16.0199 -22.3947
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-645 2 5.69703 2.59738 2.01124 2.48224 -4.95439 10.1002
-646 1 10.7977 3.13994 3.23713 3.9771 -4.26255 2.57443
-647 2 10.0782 3.73781 3.45741 -0.0760182 2.97522 -1.01161
-648 2 10.5069 2.61778 2.47973 -3.48459 4.35709 1.40724
-ITEM: TIMESTEP
-70
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80152 6.81783 17.9876 -13.1435 8.65537 6.0931
-2 2 7.93927 7.0215 18.3978 9.39494 -6.73756 -6.11522
-3 2 8.64173 6.15327 17.319 -1.79792 -4.8767 -3.2487
-4 1 0.159104 8.33212 6.75565 -1.75886 1.86255 -0.283403
-5 2 0.400553 7.98898 5.87058 -1.56937 3.6046 13.6337
-6 2 0.532733 7.75931 7.44677 0.588181 -1.3305 -10.9259
-7 1 8.56014 0.2064 6.86713 15.1827 -2.1442 1.30375
-8 2 9.48839 0.201881 6.58247 -8.47619 -0.963055 4.35965
-9 2 8.1657 0.891093 6.32874 -5.18544 5.82437 -2.7504
-10 1 6.48158 1.74839 11.7303 -5.73112 -6.99234 -4.49671
-11 2 5.77966 2.25139 12.1582 1.03612 1.63173 -0.79005
-12 2 6.04661 0.9684 11.3341 5.10627 10.6526 7.94811
-13 1 6.96595 5.58057 2.38836 1.68885 13.6464 8.05547
-14 2 6.50498 5.94206 3.17078 2.94101 -7.34901 -12.8293
-15 2 6.93975 6.29059 1.72807 -1.07971 -9.74986 0.444847
-16 1 16.2371 10.2379 16.1019 -30.9876 -7.62323 7.88585
-17 2 17.0175 10.5802 15.7054 20.7335 11.057 -7.58035
-18 2 15.6477 10.9912 16.2983 15.508 -10.4523 -2.02188
-19 1 10.7008 14.9379 2.28795 4.31472 -8.51672 3.50984
-20 2 10.6635 14.2367 2.95607 -1.08681 7.31624 0.965
-21 2 11.2207 15.6296 2.69467 3.48557 9.19098 3.66151
-22 1 17.1795 8.23023 10.7992 8.53416 -1.59534 -8.67541
-23 2 16.5643 8.83199 11.2261 -1.39923 4.26423 7.56567
-24 2 17.9421 8.77596 10.5426 -4.34729 -3.75626 -0.741474
-25 1 14.6688 15.978 16.4285 2.33326 -11.9168 -2.20454
-26 2 13.7825 16.2968 16.2522 -6.84331 1.16869 1.85073
-27 2 14.5784 15.3806 17.1932 6.40998 12.5602 -6.81985
-28 1 12.1084 13.347 0.550082 18.7888 -12.4001 5.31554
-29 2 11.808 13.4241 18.2861 -6.00468 7.05887 -5.4437
-30 2 11.724 14.0175 1.12482 -9.88619 2.03399 -6.75529
-31 1 9.30709 5.48775 3.90966 3.41698 -5.29876 17.2174
-32 2 8.77877 5.25688 4.68667 5.61339 2.83044 3.00189
-33 2 8.64592 5.55872 3.2299 -8.10772 2.16644 -16.0449
-34 1 1.64595 4.02425 11.592 -10.9656 22.1289 -13.9701
-35 2 1.60629 4.97108 11.8395 -0.824037 -11.4025 -3.90562
-36 2 2.20491 3.59841 12.2231 10.5337 -11.1868 16.6964
-37 1 2.06621 6.87149 8.22737 1.24172 3.77126 1.52806
-38 2 2.50304 7.30143 8.97949 -2.75541 -3.2118 -2.64013
-39 2 1.97282 5.93715 8.45613 -0.171499 4.52155 4.26063
-40 1 5.3374 4.4954 7.902 -9.99384 -2.48662 -4.40208
-41 2 5.3873 3.53885 7.92862 5.32096 -10.0353 0.506932
-42 2 4.78906 4.68538 7.13029 -0.632429 8.18831 0.496784
-43 1 3.33945 2.92164 17.4119 -9.04777 -8.0172 12.2496
-44 2 4.01569 3.37904 16.9228 10.8208 5.2633 -7.4392
-45 2 2.90871 3.59334 17.9575 0.609467 0.189965 -2.29637
-46 1 7.45919 5.40741 6.16401 6.01334 0.147035 -1.33637
-47 2 7.84933 5.9815 6.83711 3.51741 -4.84398 -5.3698
-48 2 7.00259 4.70355 6.63733 -2.11297 5.93299 1.70682
-49 1 9.81228 7.01862 12.0561 -1.06857 0.870105 -3.24483
-50 2 10.2542 6.3375 11.5392 -2.78202 1.90065 -0.0845581
-51 2 9.1292 7.39963 11.4807 2.35361 -4.5728 1.86322
-52 1 13.9947 3.68643 8.08173 -5.65395 18.5094 -17.1015
-53 2 13.7843 4.54079 7.64233 1.50666 -18.9 8.64197
-54 2 14.1479 3.8993 9.00085 4.5059 2.7709 6.99075
-55 1 4.5073 17.1442 3.93435 4.48768 -12.0008 8.39889
-56 2 5.39081 17.5321 3.92633 -2.26089 2.72179 -5.35255
-57 2 4.01543 17.3459 3.13072 5.98217 13.0117 -0.399635
-58 1 16.4079 16.585 10.4121 -12.3499 -1.91652 -12.9082
-59 2 15.5551 16.5364 10.8674 2.44262 -0.34105 -1.56006
-60 2 16.2254 16.2298 9.51738 1.66683 0.349555 15.5208
-61 1 1.97926 4.78245 0.194184 -7.72676 6.8376 3.32149
-62 2 2.28164 5.2243 0.992573 8.53964 -6.59001 3.21257
-63 2 1.76914 5.52567 18.27 -2.63275 2.53007 -9.16672
-64 1 11.4134 13.2491 16.3873 0.68902 5.27402 2.7566
-65 2 10.9787 12.3908 16.4988 0.445492 6.36744 -3.52589
-66 2 11.9797 13.161 15.6117 0.593117 -3.37138 0.847423
-67 1 10.1151 10.9818 16.8138 12.4788 0.931853 3.10073
-68 2 10.558 10.1255 16.7937 -4.12284 -0.882862 -0.541555
-69 2 9.18349 10.8105 16.7424 -13.6774 -3.43657 -1.9902
-70 1 11.7994 17.4667 13.4795 12.7765 -4.5476 -2.07039
-71 2 12.3346 16.8373 12.9682 -4.67996 5.77396 2.18605
-72 2 12.2169 18.3179 13.2967 -7.11407 5.85224 3.16387
-73 1 6.41771 9.40938 12.2612 -1.11473 -8.0868 -15.4525
-74 2 7.03744 9.07449 11.5759 -13.2083 9.2101 17.4474
-75 2 6.9295 9.8935 12.9066 11.874 3.71682 2.38348
-76 1 16.2958 12.8923 2.71536 -7.68956 9.05075 5.11912
-77 2 17.1057 13.405 2.60095 0.726983 -7.0699 -1.53932
-78 2 15.5966 13.5689 2.77432 5.93986 -8.84533 -0.161974
-79 1 0.748159 12.7086 5.88144 -10.9756 -4.32923 1.80334
-80 2 1.126 12.5118 5.01571 -4.75041 4.90571 -2.30818
-81 2 18.4243 12.6438 5.75836 11.281 1.67442 1.09101
-82 1 5.27578 16.4085 18.412 4.21131 -11.5608 4.53747
-83 2 5.56823 15.5611 18.0525 -2.79743 5.31701 -3.02359
-84 2 5.61546 16.4141 0.666595 -0.372752 7.00853 0.303479
-85 1 0.645783 7.7249 4.17395 -22.5174 -18.1833 12.2453
-86 2 0.0406635 8.03244 3.50183 -6.8254 3.26088 -7.40309
-87 2 1.47404 8.07846 3.91568 30.354 9.58108 -9.75695
-88 1 3.15689 8.99663 6.46784 -29.6014 22.5811 -11.1032
-89 2 3.73467 8.6187 7.10087 15.4493 -13.4368 20.8179
-90 2 2.24881 8.95158 6.82736 13.2955 -4.68481 -5.71698
-91 1 7.31562 10.4015 16.2316 3.59442 1.76188 5.73087
-92 2 6.55849 10.6763 15.7162 -1.33577 1.2968 -0.922241
-93 2 7.0153 10.388 17.1537 0.717273 -3.98644 -9.35278
-94 1 11.0545 0.930228 4.99952 5.57476 -3.06583 5.10436
-95 2 11.2493 1.80197 4.63341 -8.70362 -0.159614 -5.22362
-96 2 10.8601 0.352804 4.24475 -0.891787 5.80331 3.4075
-97 1 4.31226 2.88036 13.174 -5.147 13.5187 -3.07305
-98 2 4.38813 3.36721 14.0053 4.89736 -4.04185 -0.502489
-99 2 4.16611 1.96327 13.4122 -1.31506 -9.67947 3.52696
-100 1 8.44169 10.2311 1.79631 7.56357 -11.9838 -1.9735
-101 2 8.31668 10.8926 2.47474 -4.45102 7.488 6.50539
-102 2 8.68604 9.43265 2.286 -2.4935 0.872154 -3.30188
-103 1 10.3613 1.71229 15.5051 2.98347 -4.15867 -5.41234
-104 2 11.2858 1.47948 15.6006 4.17674 0.252173 3.54686
-105 2 10.224 1.77346 14.5485 -4.83776 4.02156 4.39256
-106 1 2.62824 12.9587 7.89058 0.896502 -11.3927 -2.22701
-107 2 3.24219 13.4607 7.34422 -0.123332 4.88452 0.659902
-108 2 1.95928 12.6032 7.2874 1.64097 5.4786 -0.796639
-109 1 3.80872 11.636 4.95037 -11.7682 3.18495 22.2339
-110 2 3.64598 10.9456 5.61445 0.836076 6.10931 -6.44063
-111 2 2.95096 11.8687 4.56439 8.15456 -6.07271 -3.548
-112 1 6.68955 14.4669 16.969 -3.81156 3.78561 -6.36768
-113 2 7.31157 15.1356 17.2607 6.01474 -1.04117 -0.64393
-114 2 6.3928 14.7335 16.0851 0.840242 -1.58899 4.15547
-115 1 14.2051 14.5083 3.2908 -7.03725 6.3674 -0.58292
-116 2 13.7783 15.3639 3.15563 1.95336 -1.87129 -0.261548
-117 2 13.7683 14.1355 4.06228 2.52608 -4.66484 0.961916
-118 1 8.56009 18.0702 16.0712 3.20396 -8.67406 4.91505
-119 2 9.14753 17.3445 16.2475 -6.34669 -24.466 3.58587
-120 2 9.1857 0.126611 16.1642 1.87484 33.3672 -8.78222
-121 1 4.70115 1.72624 4.89274 27.4793 -6.96303 -5.48355
-122 2 3.95894 2.26041 5.13304 -17.2548 11.1403 -0.356707
-123 2 5.27782 2.26423 4.3214 -9.62564 -3.87491 4.20048
-124 1 15.0192 12.5587 16.5123 21.7041 14.8698 31.7439
-125 2 14.5985 12.983 17.2917 0.468388 -8.58398 -21.4185
-126 2 14.4797 12.5149 15.7347 -25.1252 4.80555 -9.98379
-127 1 15.7034 18.4851 16.8595 11.2428 14.4774 5.40242
-128 2 16.3726 18.3616 17.5507 -1.30019 6.81093 -3.04699
-129 2 15.2229 17.666 16.8625 -3.30988 -17.6635 -4.60623
-130 1 1.33118 1.27529 16.6047 -9.4861 0.393225 2.74141
-131 2 2.17004 1.71925 16.7831 -4.45817 3.09534 0.768406
-132 2 0.687638 1.66877 17.2201 8.28198 -2.79213 -3.95818
-133 1 18.1871 4.40384 15.9188 -4.2246 -5.6904 -13.4727
-134 2 18.0103 3.84369 15.1415 2.73285 7.2293 11.0268
-135 2 0.486098 4.58175 15.924 0.765927 0.250404 0.0527718
-136 1 12.1931 17.0307 16.1573 -7.03075 -8.39993 15.6705
-137 2 11.4402 16.4961 16.4862 10.3932 12.5123 -4.95214
-138 2 12.1197 17.0939 15.2076 -10.1529 0.179256 -12.7611
-139 1 16.106 2.59107 18.2096 -1.1157 3.6739 1.58184
-140 2 15.8464 3.51014 18.3379 -6.23469 -2.00336 3.76026
-141 2 15.8431 2.36085 17.3192 0.233798 0.882779 -7.24243
-142 1 6.71273 13.8002 10.1277 -4.97427 -8.24119 9.58999
-143 2 6.56779 13.4217 11.0085 1.93353 6.26249 -2.22943
-144 2 6.54815 13.0587 9.53715 2.49444 0.869035 -6.59786
-145 1 10.1873 18.4315 2.70955 18.3562 4.9239 2.5593
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-149 2 2.15406 17.5302 5.73662 26.1077 6.8467 16.2169
-150 2 3.64192 17.5514 5.40101 1.03601 7.77362 4.67988
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-153 2 12.3926 17.3902 8.68441 7.00662 7.84172 2.34647
-154 1 14.8855 15.2416 8.18261 -13.4645 13.8861 12.0711
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-158 2 18.5551 17.7341 -0.0636659 -20.2187 -0.580139 11.9305
-159 2 18.2144 0.43747 0.484185 -10.4644 5.54896 5.21224
-160 1 0.772309 10.5133 1.37975 -10.1333 -30.1062 6.79594
-161 2 0.0813059 9.81759 1.5081 15.2254 18.695 2.54909
-162 2 0.385285 11.1613 0.797203 -0.976125 9.32481 -5.57513
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-173 2 16.88 2.58008 12.3859 -1.48994 0.98841 16.7513
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-213 2 7.60827 12.3201 4.43288 5.90715 0.804339 0.890554
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-219 2 5.54722 1.47278 6.63267 -9.12733 -3.0122 -32.3212
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-229 1 17.2862 12.9192 13.1313 -13.4327 18.0081 -1.69868
-230 2 16.3974 13.2513 13.3936 19.5241 -4.39437 -6.93828
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-234 2 13.933 10.5609 1.67153 21.0133 3.93252 -5.34474
-235 1 5.70173 6.62264 4.58284 3.01718 2.50499 1.71703
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-237 2 6.42399 6.43452 5.20085 -6.85011 -4.70646 -2.52597
-238 1 8.0341 8.36204 10.3892 10.4405 -6.77488 -14.8808
-239 2 8.6296 8.90948 9.85447 -2.74542 2.30932 7.48232
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-241 1 13.4272 18.4528 5.67238 9.25795 -5.11499 9.49722
-242 2 12.7163 0.440246 5.56173 -10.019 1.98309 -6.96611
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-519 2 8.15954 12.512 7.86156 14.5216 4.72308 9.92056
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-523 1 4.11863 15.0886 9.98721 11.0177 -1.77256 -13.134
-524 2 4.02022 15.2012 9.03136 -3.58336 0.815549 3.23991
-525 2 5.04995 14.8741 10.1041 0.462863 -2.8957 0.615957
-526 1 7.38268 2.21023 14.7219 2.37064 11.9314 4.06902
-527 2 7.04717 1.62795 14.04 0.302375 -0.796384 -5.36483
-528 2 7.78873 2.97247 14.2654 -8.69617 -12.215 6.09363
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-533 2 10.0412 2.17732 12.096 -1.38389 3.39971 12.264
-534 2 9.25575 3.30628 12.7713 -2.15732 -0.406341 3.704
-535 1 2.9831 8.88024 13.0189 0.952466 11.8173 -3.08609
-536 2 3.31938 9.77893 12.8076 -5.04245 -14.2298 4.61688
-537 2 3.71596 8.41411 13.4449 -4.1112 -0.429279 -5.2011
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-539 2 3.76961 9.22975 3.3591 6.50161 14.1888 -13.0281
-540 2 3.15464 8.85629 4.71231 4.40411 -9.17072 -19.7321
-541 1 5.64764 7.22249 8.60582 -2.45044 -0.628932 2.27153
-542 2 5.55364 6.27099 8.49955 3.15339 -1.29251 -2.67256
-543 2 4.90409 7.47651 9.17344 9.24373 2.45699 -1.73114
-544 1 14.907 1.53023 1.85078 -7.37767 -15.1485 8.29721
-545 2 14.668 2.24872 2.45072 11.5035 7.56218 -5.89301
-546 2 15.6059 1.77377 1.2289 -9.91057 9.46649 1.95684
-547 1 8.55561 15.0845 0.759561 -2.78586 4.97755 1.3099
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-551 2 14.846 0.870461 6.73047 4.3658 -0.949999 1.00211
-552 2 15.0733 2.23713 7.35024 -3.19526 7.79987 5.63196
-553 1 4.99693 12.9582 18.4618 -8.43591 -3.95032 12.7964
-554 2 5.427 12.9558 0.691187 -3.21166 1.68806 -6.66553
-555 2 5.5701 13.4759 17.8974 6.4766 -1.03013 -3.5001
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-557 2 15.8154 9.23321 17.4587 -2.51695 -7.00562 1.90652
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-559 1 12.0334 3.10844 18.3299 11.3082 -20.8993 7.10454
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-561 2 12.3614 2.54753 17.6085 -4.58122 9.25845 0.807451
-562 1 13.192 12.7001 5.16537 5.21593 -6.7049 -2.26257
-563 2 13.6127 11.9331 4.74049 -3.39065 6.67562 5.25333
-564 2 13.2679 12.5364 6.11315 0.126366 6.17512 0.133491
-565 1 6.11282 7.21918 0.158665 1.88014 -14.5403 11.0752
-566 2 6.12514 8.17662 18.815 -2.86446 -0.617519 -0.818148
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-568 1 17.7111 15.8907 14.9544 -3.82577 1.28333 3.96962
-569 2 16.7386 15.9987 14.9233 18.3395 -0.0507343 -6.61585
-570 2 18.0408 15.7242 14.0577 -12.1828 1.42979 -0.226855
-571 1 13.1366 0.926204 16.6604 -4.9212 9.87611 -1.92759
-572 2 14.096 0.89187 16.7156 4.29984 -5.34206 5.94224
-573 2 12.8563 0.0335376 16.4436 -2.56348 -3.63873 3.02874
-574 1 10.9184 14.5253 7.38829 1.38398 -2.03118 7.00079
-575 2 10.1136 14.2278 7.85844 13.304 -1.52714 -8.95405
-576 2 11.6006 13.8396 7.51991 -9.17062 7.88742 -1.04716
-577 1 17.6363 8.46247 2.12178 -2.04395 4.31685 9.18728
-578 2 16.787 8.41765 2.58806 4.70486 1.56362 -5.63911
-579 2 17.6123 7.75928 1.47082 0.631216 -3.65047 -4.17578
-580 1 12.4375 7.79355 2.00637 -2.34281 23.5579 2.73553
-581 2 11.9501 8.63365 1.95534 8.51098 -6.49732 1.55884
-582 2 12.0343 7.24559 1.33225 -2.11395 -7.52965 -2.88654
-583 1 12.0451 14.5968 10.4885 2.58602 -10.5702 -25.2135
-584 2 12.3016 14.3716 9.56719 -0.183055 2.34539 21.1217
-585 2 11.1058 14.7694 10.4266 -10.5567 0.791778 1.58055
-586 1 6.78603 6.87835 15.4866 -3.36028 4.68136 22.1121
-587 2 7.71026 7.02894 15.2668 2.14313 -2.1467 -3.22881
-588 2 6.63472 7.41247 16.2893 -0.664868 -8.24615 -12.946
-589 1 7.99755 4.5041 13.3499 24.8278 34.1767 5.68201
-590 2 7.17338 4.66838 12.8997 -9.34484 -1.26894 -9.57598
-591 2 8.42297 5.40326 13.4231 -14.2483 -32.2403 1.51042
-592 1 13.3614 12.2059 14.3726 -2.68828 -3.01756 -2.25781
-593 2 13.124 11.2722 14.2967 -0.0467593 -0.437755 2.8377
-594 2 13.7081 12.4264 13.5024 2.10157 3.54991 -1.69903
-595 1 14.5654 9.5448 7.2719 7.4337 1.87458 1.84958
-596 2 15.4192 9.97446 7.42049 -0.421966 -1.69006 0.109976
-597 2 13.9603 9.96019 7.88547 -6.00597 1.06642 2.40823
-598 1 12.7021 16.8399 3.28406 2.1329 2.22559 -4.89416
-599 2 12.9627 17.2776 4.09814 -1.16793 0.633127 5.57798
-600 2 12.5029 17.5595 2.67417 -2.21511 -1.15635 -1.62469
-601 1 1.01088 7.06774 17.3689 20.0897 -7.47151 2.1243
-602 2 0.171968 6.83932 17.7636 -13.4375 4.7826 3.09836
-603 2 0.861358 7.69882 16.662 -3.49993 1.38105 -6.69635
-604 1 12.9265 4.90969 15.692 -1.72339 7.7777 5.20839
-605 2 13.7461 4.44088 15.8455 2.50132 -9.36464 -4.69309
-606 2 13.1831 5.83499 15.7716 0.254864 4.72294 -0.0726576
-607 1 2.3277 3.38915 5.11911 5.08689 -5.27649 -8.37414
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-609 2 2.79757 4.13118 5.49603 6.03185 12.6803 -1.33855
-610 1 8.22299 10.983 13.6596 -2.68868 6.78672 22.55
-611 2 8.37046 10.9349 14.6227 -7.71168 -0.54916 -12.6902
-612 2 9.06889 10.7219 13.2955 2.07822 -5.6604 -8.58071
-613 1 12.9566 1.54883 13.2404 -6.45532 19.0424 -4.61407
-614 2 13.4436 1.59622 12.409 4.66376 -6.5769 4.30334
-615 2 12.5511 2.44176 13.2892 3.97521 -19.3883 2.5587
-616 1 6.59697 13.6382 2.12308 -19.53 14.6785 -2.92569
-617 2 5.9569 13.9305 2.80289 7.92829 -3.31956 -9.9577
-618 2 7.23585 13.1086 2.59101 5.128 -6.56439 5.02766
-619 1 15.8657 6.47234 12.6041 4.99369 -6.06314 4.28807
-620 2 16.4551 6.98041 12.0348 -2.62867 1.80518 0.0955392
-621 2 16.3109 6.45259 13.4696 -4.62358 3.40022 -7.66147
-622 1 16.7868 0.706192 9.5524 8.10763 10.4692 12.0206
-623 2 16.4993 18.5236 9.95191 3.55616 -11.3811 -4.24312
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-629 2 2.27492 8.26466 18.2845 10.7138 4.85897 15.9492
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-633 2 10.2954 10.2785 5.66001 4.13032 2.32994 2.59513
-634 1 6.85077 15.7563 6.70738 -11.7521 -4.07497 3.77538
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-637 1 6.48958 12.9529 5.78988 1.80967 -1.32299 -1.48619
-638 2 6.5811 13.8382 6.15183 4.24501 4.33378 1.70513
-639 2 6.11675 12.413 6.49523 0.159424 2.05888 1.44919
-640 1 16.7629 12.5191 9.71336 -1.62109 -11.3708 1.97787
-641 2 17.0324 11.8284 9.09183 -7.38478 2.50021 2.06117
-642 2 17.4395 13.1763 9.61316 3.98731 12.5093 -0.628579
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-645 2 5.63039 2.60429 2.05445 8.60419 4.25286 3.07741
-646 1 10.7636 3.09526 3.23748 -2.12809 -1.19847 1.63085
-647 2 10.0581 3.70038 3.49376 4.9418 2.80865 -0.749542
-648 2 10.4122 2.60071 2.48751 -0.504171 1.44253 0.108713
-ITEM: TIMESTEP
-80
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.8014 6.74321 17.9894 -25.71 0.163943 4.88408
-2 2 7.93592 6.85831 18.4426 18.3019 -2.2716 -9.29
-3 2 8.62145 6.12739 17.2721 4.06901 -0.284928 0.869098
-4 1 0.193099 8.36013 6.75275 5.74913 -14.5769 25.1987
-5 2 0.349094 8.05034 5.86501 -0.249861 0.708817 -17.2091
-6 2 0.558161 7.64099 7.32168 -7.5605 18.9357 -7.69302
-7 1 8.61156 0.29086 6.89037 18.8351 -6.84677 1.91716
-8 2 9.54524 0.192133 6.6105 -17.2936 6.40231 3.46958
-9 2 8.24205 0.986486 6.33979 -0.485036 0.67975 -2.4356
-10 1 6.46061 1.74084 11.7563 18.0716 -9.05138 -10.6926
-11 2 5.90902 2.36746 12.1907 -18.8993 15.6687 11.8916
-12 2 5.86943 1.07894 11.3852 -0.461453 -6.159 1.34784
-13 1 6.94761 5.53992 2.37529 -6.07193 26.0011 19.9509
-14 2 6.56484 5.89454 3.23997 6.76459 -12.0871 -41.8379
-15 2 6.81469 6.2225 1.67437 0.333839 -16.9501 17.8189
-16 1 16.2464 10.2212 16.095 -30.9636 -1.96085 19.7441
-17 2 16.8891 10.4896 15.4774 30.9665 9.88757 -18.0257
-18 2 15.7638 11.031 16.3423 6.62567 -11.9253 -3.68232
-19 1 10.7594 14.9468 2.28506 -10.192 -15.3258 -5.27915
-20 2 10.552 14.3194 2.98639 5.50444 -0.296801 2.35986
-21 2 11.1642 15.6696 2.7411 11.3222 17.7739 6.10774
-22 1 17.1862 8.22111 10.8759 16.4539 0.643281 -9.91552
-23 2 16.576 8.81969 11.3105 -3.64966 6.67804 4.28607
-24 2 17.949 8.77387 10.614 -8.44523 -5.92405 1.0378
-25 1 14.6358 16.0024 16.3895 25.5058 -11.0228 4.42293
-26 2 13.7352 16.2786 16.3126 -22.3429 5.97271 0.576342
-27 2 14.7081 15.5263 17.2386 -3.54281 4.69451 -12.0743
-28 1 12.1273 13.3164 0.564829 -0.361627 4.24339 0.0908299
-29 2 11.7754 13.443 18.3303 1.85705 -5.04776 -15.4247
-30 2 11.6653 13.9884 1.07404 2.42612 -1.45379 10.2607
-31 1 9.30563 5.48822 3.87958 6.5447 0.0363683 25.4904
-32 2 8.87806 5.40536 4.77034 1.54217 -0.907852 -25.4465
-33 2 8.62277 5.52424 3.19838 -5.81373 -1.17005 3.72822
-34 1 1.59219 3.96918 11.5778 -9.84269 42.1113 -23.7424
-35 2 1.65598 4.94531 11.7448 -5.32168 -23.4604 1.30407
-36 2 2.08682 3.52502 12.2368 16.8537 -14.859 24.6718
-37 1 2.0876 6.92307 8.18563 -3.73767 -8.57072 -0.0346284
-38 2 2.39381 7.30463 9.00964 5.23298 7.68032 1.6714
-39 2 2.09597 5.97338 8.35948 -3.7573 0.82597 0.238295
-40 1 5.28961 4.49122 7.85762 -5.23337 8.41869 1.15392
-41 2 5.42981 3.54006 7.92701 -4.09922 -6.37036 -7.26013
-42 2 4.64396 4.70759 7.15783 7.0556 -5.183 4.67383
-43 1 3.36027 2.89954 17.3915 -17.4395 12.4687 22.0366
-44 2 4.05476 3.43419 17.006 5.24509 0.828911 -8.29254
-45 2 2.77379 3.5226 17.8911 18.871 -11.3769 -11.5396
-46 1 7.49453 5.42535 6.18785 1.1565 -0.337813 22.5495
-47 2 7.9164 5.96716 6.90215 -9.87324 -14.4944 -23.4171
-48 2 6.89327 4.79051 6.63979 12.0833 17.318 -7.46699
-49 1 9.81909 7.02563 12.0706 7.31099 -1.858 8.99458
-50 2 10.1534 6.27284 11.5881 4.21769 -4.6772 -1.38273
-51 2 9.09614 7.33889 11.5389 -11.6555 6.63577 -10.586
-52 1 13.987 3.72336 8.09074 -16.8343 16.962 -37.2017
-53 2 13.5442 4.52839 7.7245 12.4076 -19.615 9.33911
-54 2 14.2201 3.91921 8.97962 7.00657 7.67382 26.2916
-55 1 4.5104 17.1281 3.91533 10.7578 31.6451 -21.4766
-56 2 5.3439 17.6347 3.91183 -5.56531 -14.4645 11.3324
-57 2 4.01019 17.58 3.20396 0.717673 -14.6313 13.083
-58 1 16.3456 16.5752 10.4878 9.47486 -6.83722 -28.8723
-59 2 15.5139 16.524 10.9378 -17.3385 1.90191 12.1775
-60 2 16.1667 16.1386 9.62748 3.54118 4.50203 14.5107
-61 1 1.9669 4.78352 0.127126 -0.739304 -4.30462 13.1261
-62 2 2.4124 5.1813 0.904759 -4.07407 -0.50297 -16.3737
-63 2 1.70825 5.48663 18.1668 4.40273 7.87995 3.28325
-64 1 11.3312 13.2592 16.4181 -1.15069 -16.7597 -15.9919
-65 2 10.8158 12.4247 16.4648 10.4615 17.429 3.38388
-66 2 11.9137 13.1122 15.6483 -5.75273 4.84583 10.0297
-67 1 10.0951 10.9476 16.7865 12.4257 -21.5163 1.40398
-68 2 10.4762 10.0399 16.7888 -6.98476 25.4172 2.00859
-69 2 9.15392 10.8219 16.7533 -12.5538 0.302602 -1.38706
-70 1 11.8287 17.486 13.4829 -0.118354 -13.6364 7.15806
-71 2 12.4458 16.8683 13.0504 -5.40922 13.24 -3.88075
-72 2 12.1685 18.3769 13.3708 4.2975 6.3924 -3.60834
-73 1 6.40329 9.45666 12.3007 7.59953 -15.5921 -26.3915
-74 2 7.02951 9.14458 11.6116 -13.6176 6.52201 11.0115
-75 2 6.95635 9.88774 12.9378 9.38595 10.7935 13.1394
-76 1 16.3024 12.9052 2.74142 -15.9403 -16.7132 8.77179
-77 2 17.1501 13.3041 2.5727 9.16723 7.57391 -3.15506
-78 2 15.6647 13.6204 2.85813 1.6204 2.22565 -2.39426
-79 1 0.760847 12.751 5.87222 -24.7031 -12.948 -13.3423
-80 2 1.12648 12.6956 4.9713 -1.82207 2.12621 9.26767
-81 2 18.4428 12.5289 5.74368 26.1358 12.2861 6.31515
-82 1 5.29492 16.3822 18.4146 -5.77927 -1.1636 -2.25588
-83 2 5.45161 15.4933 18.0434 4.5004 13.3336 10.181
-84 2 5.72207 16.4863 0.6292 0.349856 -6.54957 -3.00829
-85 1 0.672446 7.71977 4.17015 11.9206 5.83738 -2.65809
-86 2 0.0599114 7.99601 3.47788 2.17241 0.0211014 0.560686
-87 2 1.51354 8.18303 3.96741 -13.409 -12.9126 0.0558484
-88 1 3.18041 9.04016 6.47644 -48.733 9.26031 0.132627
-89 2 3.67612 8.69495 7.19851 13.8171 -10.3779 15.348
-90 2 2.22175 8.86945 6.71565 32.4894 5.10639 -10.1715
-91 1 7.33809 10.425 16.1982 -13.7714 -1.76245 23.4597
-92 2 6.52669 10.798 15.8343 6.52641 -1.5478 0.375626
-93 2 7.11414 10.2397 17.1395 3.58358 2.1532 -21.3577
-94 1 11.0368 0.910412 5.00755 -5.03762 -2.37072 -20.9965
-95 2 11.0166 1.76948 4.5572 3.99116 -0.122414 9.27702
-96 2 10.8085 0.318039 4.26499 2.41704 1.78329 12.9529
-97 1 4.27055 2.90822 13.1584 -5.03414 2.69466 11.7405
-98 2 4.39065 3.48249 13.9384 2.16314 -12.4788 -5.29849
-99 2 4.11656 2.00207 13.4974 4.2297 10.0998 -5.7581
-100 1 8.47529 10.248 1.79037 -0.416679 -17.2671 7.19176
-101 2 8.23967 10.8662 2.49257 2.8179 1.08296 2.51337
-102 2 8.59639 9.37915 2.23271 0.0130336 16.1865 -5.8343
-103 1 10.3383 1.70852 15.4843 -18.7352 2.46602 -2.29408
-104 2 11.1863 1.36274 15.7269 17.9639 -3.17473 -1.31836
-105 2 10.261 1.74525 14.5183 4.02029 2.26456 4.98686
-106 1 2.61381 12.97 7.91629 0.377646 -9.00714 -10.2558
-107 2 3.20736 13.521 7.38885 -1.73045 4.27865 2.80704
-108 2 1.92972 12.6563 7.30106 5.76016 2.06086 0.889789
-109 1 3.8265 11.6489 4.94253 -18.049 0.292651 15.0893
-110 2 3.64515 11.1228 5.74952 0.240622 6.04317 -17.8646
-111 2 3.00147 11.7074 4.41136 14.7829 -0.870145 11.9003
-112 1 6.67003 14.5068 16.9871 0.195301 -8.52391 -8.20479
-113 2 7.30673 15.1853 17.2075 3.81359 1.00594 1.02421
-114 2 6.51415 14.5784 16.0351 -3.74805 4.58221 3.23833
-115 1 14.2005 14.4991 3.2542 12.2104 -4.1759 -13.149
-116 2 13.9664 15.4191 3.35064 -8.52353 7.22912 -0.280994
-117 2 13.8358 14.0368 4.00136 -6.61808 -5.66537 10.7242
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-647 2 10.1765 3.79746 3.50451 2.82785 -3.23936 -2.03517
-648 2 10.278 2.63972 2.48897 0.815959 0.513447 0.723514
-ITEM: TIMESTEP
-90
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.787 6.66827 17.9842 -16.1402 -3.16192 1.04025
-2 2 7.92621 6.66814 18.4555 15.1954 -0.455805 -12.5376
-3 2 8.71175 6.0436 17.2441 2.25338 3.19171 10.1252
-4 1 0.22099 8.38854 6.75163 1.7867 -5.58088 53.0968
-5 2 0.258391 8.22026 5.83332 5.30707 -13.3892 -38.1472
-6 2 0.61579 7.61263 7.23543 -10.6686 22.8516 -15.6901
-7 1 8.66795 0.370206 6.9239 18.6241 3.37743 -9.56875
-8 2 9.59619 0.315354 6.61478 -16.3273 1.21351 7.23111
-9 2 8.27983 1.03351 6.33448 -2.90229 -5.54848 4.92815
-10 1 6.43573 1.74596 11.7835 34.1799 -16.6044 -13.764
-11 2 5.93979 2.40996 12.1988 -27.1883 29.6469 18.8725
-12 2 5.80753 1.07598 11.5419 -8.40397 -16.9848 -5.34211
-13 1 6.95318 5.50156 2.37044 -56.4905 40.6357 15.9903
-14 2 6.31995 5.85318 3.09808 38.0444 -22.8427 -29.8317
-15 2 6.63738 6.03683 1.59693 20.7004 -19.4106 17.4304
-16 1 16.2563 10.1963 16.0713 -10.5934 -3.27458 3.94447
-17 2 16.9716 10.3961 15.4827 15.3322 4.9096 -4.70747
-18 2 15.8903 11.0434 16.3496 -2.84586 0.096923 -3.72852
-19 1 10.8156 14.9572 2.29652 -13.5477 -14.1276 -10.2117
-20 2 10.6343 14.4303 3.07787 2.79926 -3.05354 4.26547
-21 2 11.1766 15.7627 2.6355 11.3372 16.7492 6.7502
-22 1 17.2002 8.21443 10.9436 15.2126 5.40823 -8.20499
-23 2 16.6458 8.84622 11.4125 -4.33506 2.62691 -0.328418
-24 2 17.9515 8.74734 10.6145 -8.68143 -7.05886 2.54317
-25 1 14.6067 16.0259 16.3377 27.3765 -5.03456 2.51249
-26 2 13.6996 16.2768 16.4047 -22.3019 9.86517 -5.17321
-27 2 14.7963 15.6285 17.196 -1.96556 -8.36093 -2.03831
-28 1 12.1458 13.2907 0.563101 15.519 -14.4585 7.5186
-29 2 11.8598 13.3671 18.2945 -8.9445 7.51312 -6.12139
-30 2 11.6592 13.8773 1.15113 -3.3891 6.78651 -5.827
-31 1 9.32161 5.49231 3.86239 -40.7454 -0.097831 27.7
-32 2 8.82419 5.45502 4.73277 24.2157 -2.28744 -25.4595
-33 2 8.56838 5.45751 3.23664 18.1191 1.43276 -0.568008
-34 1 1.5546 3.92475 11.5547 -2.15894 45.2634 -4.40984
-35 2 1.55046 4.88574 11.8201 -3.55694 -26.3933 -6.97822
-36 2 1.92957 3.45678 12.2837 10.4321 -13.9157 16.7147
-37 1 2.10319 6.96614 8.15085 -9.44208 -8.37285 -17.308
-38 2 2.4095 7.43328 8.92365 8.57391 0.445975 10.2393
-39 2 2.10294 6.01871 8.3456 1.70875 2.69997 7.84786
-40 1 5.23855 4.482 7.82422 -14.5525 -1.69806 -15.7353
-41 2 5.37847 3.52895 7.72628 3.24739 1.15002 6.52498
-42 2 4.55634 4.7134 7.1559 12.5144 1.33119 10.811
-43 1 3.38552 2.88255 17.3879 -7.38377 33.0145 14.859
-44 2 4.08387 3.35622 16.9066 -6.09174 -4.5148 -0.339366
-45 2 2.81217 3.57956 17.8286 22.0641 -22.8641 -14.398
-46 1 7.5324 5.43864 6.19559 -6.90202 6.90038 35.1799
-47 2 8.08818 5.95892 6.84983 -22.5477 -17.4794 -25.4925
-48 2 6.78022 5.04202 6.71812 26.5249 9.35209 -13.645
-49 1 9.82024 7.03039 12.0775 19.8901 0.0780072 21.9724
-50 2 10.117 6.21395 11.6931 4.07542 -9.22938 -4.80372
-51 2 9.09589 7.30435 11.5485 -23.243 9.22364 -20.0663
-52 1 13.9806 3.7694 8.09667 -19.6388 4.31534 -31.7671
-53 2 13.3819 4.49155 7.81719 15.167 -9.87345 1.12215
-54 2 14.3046 4.00637 8.94223 9.52837 8.93591 30.7953
-55 1 4.52742 17.134 3.88467 -0.450754 13.2049 4.39156
-56 2 5.37483 17.5703 4.13521 -18.32 -2.84079 -10.9512
-57 2 3.94957 17.708 3.32475 23.4139 -10.9615 8.41036
-58 1 16.2726 16.5634 10.552 38.1711 -6.17539 -26.5181
-59 2 15.4837 16.6086 11.0514 -31.396 0.528555 16.213
-60 2 16.0986 15.9648 9.80419 -5.24542 6.81385 7.69127
-61 1 1.94125 4.78402 0.0638345 24.0582 25.3647 11.1071
-62 2 2.62474 5.1599 0.67023 -17.1428 -14.5257 -4.57865
-63 2 1.76164 5.54704 18.141 -7.28608 -7.40463 -3.41134
-64 1 11.2518 13.2771 16.4354 2.60185 -12.9515 -12.3757
-65 2 10.6918 12.4717 16.5304 19.7397 14.6013 -5.52798
-66 2 11.8919 13.1107 15.7025 -16.8897 -0.368153 14.685
-67 1 10.0575 10.919 16.7613 6.16873 -18.0385 3.66167
-68 2 10.4442 10.0133 16.8612 -13.1447 30.924 -0.515142
-69 2 9.09987 10.8482 16.7186 0.711039 -4.16381 0.34444
-70 1 11.8614 17.5086 13.5019 6.48767 -7.71286 -13.5562
-71 2 12.4999 17.0938 12.8959 -9.94411 -4.10313 8.27478
-72 2 12.0757 18.4326 13.4127 -0.0140719 16.2542 2.74368
-73 1 6.39981 9.50139 12.337 -4.6648 -8.8035 -19.3883
-74 2 6.97362 9.2422 11.6012 -0.80266 1.15987 5.77958
-75 2 6.9622 9.95325 12.9581 6.38846 6.66359 6.95977
-76 1 16.2975 12.8974 2.78222 -12.345 -27.8929 4.9875
-77 2 17.1496 13.2141 2.51749 15.349 9.48057 -2.38836
-78 2 15.7502 13.672 2.87844 -10.3717 9.81447 0.854078
-79 1 0.774 12.7819 5.86324 -32.223 -2.64552 -12.7856
-80 2 1.10971 12.9185 4.95432 -4.25214 -7.81578 11.8108
-81 2 18.4306 12.6074 5.76822 36.341 8.50215 1.05579
-82 1 5.29891 16.3721 18.4261 6.47 -16.9938 9.7884
-83 2 5.51669 15.4746 18.1046 -4.53971 18.6444 -2.10572
-84 2 5.85038 16.4657 0.570301 -5.83847 6.29943 -2.02707
-85 1 0.695227 7.70772 4.16735 36.5725 18.4792 -22.7587
-86 2 0.10368 7.96447 3.43723 6.76909 -3.37176 10.733
-87 2 1.60166 8.10351 3.91123 -45.3891 -20.8895 14.9183
-88 1 3.19365 9.10151 6.50287 -37.0597 -13.4257 3.63648
-89 2 3.6513 8.68447 7.23829 0.216969 0.250287 -1.31356
-90 2 2.24726 8.75126 6.54108 37.1121 17.8096 0.286984
-91 1 7.35199 10.4473 16.1779 -19.0362 -10.3824 27.97
-92 2 6.56517 10.9544 15.9216 9.49501 -5.7134 5.26362
-93 2 7.13832 10.0279 17.0488 0.309364 15.3336 -19.7914
-94 1 11.0163 0.890853 5.00632 -3.98909 -12.3472 3.8442
-95 2 10.8807 1.76939 4.61668 6.53092 -8.55309 -4.92776
-96 2 10.738 0.225438 4.34173 2.35985 18.608 2.04389
-97 1 4.21667 2.95093 13.149 10.2014 -19.1015 31.4776
-98 2 4.53515 3.41914 13.9504 -8.71013 -4.86526 -13.316
-99 2 4.15898 1.99936 13.4513 -0.534052 25.4454 -15.6313
-100 1 8.50322 10.2612 1.79208 -4.34668 -17.3092 21.2914
-101 2 8.27549 10.8526 2.5321 5.30441 -1.44182 -6.44774
-102 2 8.58493 9.36982 2.21324 2.85947 21.4101 -9.02924
-103 1 10.3161 1.69184 15.4745 -6.1912 0.342966 -7.58309
-104 2 11.1781 1.38278 15.7166 17.9205 -0.758309 5.87707
-105 2 10.347 1.84648 14.5196 -5.50104 2.18071 3.0962
-106 1 2.60936 12.9662 7.92592 -2.1007 2.96569 -8.82009
-107 2 3.10883 13.7131 7.55922 1.74385 -4.33572 0.675454
-108 2 1.96491 12.7329 7.23617 6.25685 -1.04193 4.90183
-109 1 3.83706 11.6816 4.96058 -22.5573 -14.4893 8.95363
-110 2 3.56827 11.1846 5.76493 10.0033 8.11351 -16.9036
-111 2 3.08816 11.5736 4.33469 10.7007 11.5305 11.906
-112 1 6.6582 14.5337 16.9912 3.19916 -10.5164 -7.18554
-113 2 7.36558 15.1576 17.1605 2.12516 -0.469731 1.77687
-114 2 6.47854 14.5937 16.0445 -2.82585 4.49818 1.60201
-115 1 14.2037 14.4903 3.21857 16.956 -7.57282 -16.8086
-116 2 13.9492 15.374 3.44691 -9.21692 15.261 -0.929302
-117 2 13.8764 13.9351 3.91269 -8.69982 -10.6193 13.7942
-118 1 8.69855 18.0357 16.1264 41.5507 -6.08144 10.5978
-119 2 9.33855 17.4056 16.5195 -30.3672 -5.67283 -6.86348
-120 2 9.34419 0.0405339 15.8183 -19.2067 16.0047 -5.03817
-121 1 4.69307 1.79842 4.89677 16.2385 30.5389 -26.6001
-122 2 3.80396 2.19318 4.80489 14.8244 -2.46841 6.40587
-123 2 5.29999 2.32882 4.27745 -28.5893 -25.5208 24.7929
-124 1 15.0277 12.5795 16.5521 32.6678 1.07726 26.51
-125 2 14.723 12.7481 17.4682 -6.07814 3.10734 -21.8061
-126 2 14.3421 12.5499 15.8992 -22.7964 0.862239 -7.92322
-127 1 15.7044 18.5089 16.8468 26.9219 -3.0014 45.6431
-128 2 16.268 18.6119 17.6883 -20.0241 -2.05323 -42.0683
-129 2 15.5234 17.5608 16.7959 -6.5303 3.1055 -1.70461
-130 1 1.37672 1.34924 16.652 -10.0314 2.12664 3.94932
-131 2 2.13238 1.94076 16.8287 -14.5592 -12.7899 -0.0819953
-132 2 0.657997 1.59844 17.2733 17.8805 -0.89879 -9.33461
-133 1 18.2331 4.34642 15.9005 -0.884234 -3.04582 -21.1642
-134 2 17.8346 3.73179 15.2509 9.01129 10.3034 11.7071
-135 2 0.449037 4.61451 15.5361 -9.49368 -5.77709 6.1071
-136 1 12.1007 17.0847 16.1341 -21.8736 -13.8645 50.4236
-137 2 11.3773 16.6353 16.6829 29.7152 15.2039 -30.2146
-138 2 11.8045 17.1565 15.2358 -4.92233 -3.24187 -16.5992
-139 1 16.1203 2.66556 18.245 -33.6191 11.8512 -24.8852
-140 2 15.5683 3.39571 18.6154 19.5646 -10.4389 -9.45588
-141 2 15.8602 2.60471 17.2935 4.4965 0.524143 22.3318
-142 1 6.68711 13.7575 10.0686 6.57394 0.780895 15.4701
-143 2 6.65896 13.3749 10.963 -3.37269 2.77311 -6.77332
-144 2 6.71723 13.0193 9.46247 -3.0919 -8.05072 -6.49535
-145 1 10.1832 18.4638 2.68288 15.4984 11.1175 -14.1442
-146 2 10.4797 0.410785 1.94548 -7.56539 -13.8801 19.3089
-147 2 9.29042 18.2071 2.48382 -12.5464 -2.66261 -5.58966
-148 1 3.06565 17.654 6.19973 -11.4817 2.82915 -15.5316
-149 2 2.17867 17.6912 5.79869 7.15707 -3.68965 15.0105
-150 2 3.60434 17.7569 5.40979 11.429 -4.57556 5.13078
-151 1 12.6359 16.7831 7.87678 -34.4323 5.42099 5.88286
-152 2 11.8215 16.2589 7.70694 19.4452 0.972157 -0.554869
-153 2 12.3283 17.4377 8.53506 12.9634 -4.48143 -6.06952
-154 1 14.8812 15.2555 8.26349 -9.13488 6.23831 13.721
-155 2 14.2179 15.9485 8.09528 6.25869 -7.42326 0.874894
-156 2 15.4123 15.1764 7.46942 0.572987 8.13089 -2.89012
-157 1 17.8363 18.2748 0.235726 -36.9104 2.14965 -2.72595
-158 2 18.5544 17.6878 0.132306 25.4932 -25.6882 -8.95291
-159 2 18.2375 0.371142 0.648791 5.78715 27.9621 12.2792
-160 1 0.76648 10.5228 1.42349 -23.6052 -44.6853 36.9297
-161 2 -0.0625164 10.0248 1.72181 36.7073 15.4552 -13.6362
-162 2 0.483164 11.1861 0.82966 -10.4498 25.872 -24.2739
-163 1 1.81496 12.3027 3.28068 4.06427 7.40541 18.1542
-164 2 1.38036 11.6556 2.74613 -8.62838 -16.0879 -14.4133
-165 2 2.12935 12.9782 2.6808 0.203437 6.54347 -1.70293
-166 1 0.715096 17.2857 4.99328 6.02973 16.9927 -22.851
-167 2 -0.0549074 17.8034 5.17132 -8.63108 24.1627 -3.07112
-168 2 0.561936 16.5317 5.51148 1.70853 -39.3498 23.4345
-169 1 1.0126 0.815092 9.34853 9.77893 1.05612 10.9097
-170 2 1.24172 0.537916 10.2451 4.93082 3.28815 4.21298
-171 2 0.133534 0.483606 9.24599 -18.3012 -2.93221 -7.23643
-172 1 16.7899 2.36695 13.4143 1.34336 11.0529 -24.546
-173 2 16.9036 2.71504 12.491 -0.235106 -7.90147 26.8103
-174 2 16.4417 1.47344 13.309 3.25474 -1.82726 5.59598
-175 1 2.66167 16.0077 12.0598 12.6303 -22.6944 6.71055
-176 2 3.01062 15.6298 12.8947 -8.01809 9.38789 -15.4913
-177 2 3.11281 15.5097 11.3415 -7.7677 12.8204 10.8964
-178 1 16.364 15.512 6.14932 19.0855 9.58845 -19.9598
-179 2 17.3177 15.4404 6.40388 -23.0707 9.20906 -7.80583
-180 2 16.2465 16.2844 5.52559 8.28806 -24.9431 19.8586
-181 1 5.77951 5.20043 11.8033 8.47507 -20.9263 -15.707
-182 2 5.6405 6.00993 12.2754 -6.27864 14.793 10.9641
-183 2 5.18835 4.5564 12.2066 -2.11002 -1.11499 -2.91817
-184 1 15.1794 4.92089 0.775894 -18.0102 -8.76269 31.4284
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-187 1 16.3975 16.4382 1.83859 15.8969 -1.83249 -31.9545
-188 2 16.3175 16.7184 2.73629 -8.02889 11.6848 21.5541
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-190 1 0.153841 4.83744 3.963 18.3567 41.8245 -8.83163
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-195 2 2.37581 15.8415 15.2342 5.36547 9.02165 -11.4736
-196 1 1.04118 14.6398 9.41517 21.0794 -20.4815 -17.0137
-197 2 1.63478 13.9208 9.06194 -19.3512 25.5288 8.96267
-198 2 0.7851 14.3144 10.2695 -7.28135 -4.68142 11.1743
-199 1 13.5343 16.512 11.5541 0.415781 17.9887 -13.1724
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-201 2 13.1525 15.7431 11.1062 -5.37134 4.1326 5.42785
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-212 2 9.08394 12.5468 4.00553 -19.5779 -3.96369 2.83586
-213 2 7.55786 12.2705 4.55735 35.1927 2.13842 -31.3906
-214 1 14.6183 4.0143 3.36201 13.432 11.2186 16.7224
-215 2 15.2472 4.27703 4.07585 -12.4329 -9.47893 -15.9273
-216 2 13.7521 4.30159 3.67007 -0.91716 0.860244 -2.07153
-217 1 5.73358 1.67843 7.60794 -24.3615 -22.8066 38.6551
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-219 2 5.4689 1.83957 6.71483 -6.40801 -4.86943 -26.9957
-220 1 17.8709 0.966847 4.84319 9.19834 18.9135 -13.8104
-221 2 18.365 1.30942 4.06688 -7.16187 -11.4028 13.2983
-222 2 17.8528 1.72071 5.45189 -4.56365 -9.98849 0.137087
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-224 2 6.61803 9.33533 5.45725 2.71524 4.28405 13.1117
-225 2 7.76963 9.02928 4.48077 0.0640272 -1.66157 1.55662
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-228 2 2.66563 14.4192 1.14611 -3.66427 9.22898 15.3942
-229 1 17.2291 12.9271 13.0675 -25.7945 34.5425 2.40746
-230 2 16.3582 13.328 13.3279 21.6203 -16.0155 -5.62376
-231 2 17.7378 13.7209 12.8173 -0.837652 -12.191 -0.563337
-232 1 14.8245 10.5613 1.47762 -19.5687 -28.1113 -12.7998
-233 2 15.3117 11.2776 1.82539 19.2978 30.1093 14.6064
-234 2 13.9052 10.723 1.70642 0.475408 2.13461 -1.67485
-235 1 5.64982 6.63563 4.55084 7.38671 -15.2963 15.0755
-236 2 5.89214 7.54949 4.44479 2.16454 16.7651 -4.4857
-237 2 6.3044 6.30345 5.19757 -6.24708 1.07556 -9.93912
-238 1 8.10845 8.3271 10.3627 -2.57156 5.78827 13.3728
-239 2 8.61892 8.85799 9.7482 5.06505 3.86155 0.738683
-240 2 7.30116 8.09886 9.91192 -6.7312 -10.1116 -10.9746
-241 1 13.4488 18.4608 5.65963 -13.3307 -19.6223 8.99938
-242 2 12.6096 0.239632 5.39678 7.81848 3.10411 6.37483
-243 2 13.1935 17.7385 6.2846 5.11891 19.4349 -8.45882
-244 1 -0.00278136 2.5625 0.408955 -12.183 35.1922 -19.112
-245 2 17.7147 2.60224 18.7259 18.9642 -9.11891 12.7486
-246 2 0.290302 3.48872 0.227759 6.22068 -26.2608 7.60118
-247 1 12.9842 10.8497 9.70117 -72.6257 27.1129 -13.2266
-248 2 11.97 10.965 9.69449 48.4921 6.31007 0.109369
-249 2 13.0048 9.91956 9.83068 16.3628 -25.292 6.36111
-250 1 0.548273 12.2593 11.2103 29.2233 3.63314 -8.31727
-251 2 18.2651 12.1894 11.4198 -11.8267 3.42799 7.99272
-252 2 1.06577 12.5175 11.9926 -12.6507 -2.71608 -2.06856
-253 1 5.24515 7.35168 13.3154 -11.9716 -5.94003 -7.6844
-254 2 5.73604 8.07931 12.9223 2.64227 5.43904 4.60776
-255 2 5.63818 7.16239 14.1672 7.7875 0.124539 4.29694
-256 1 1.16856 6.76355 12.0035 -37.5881 -40.6251 -19.8542
-257 2 0.334741 7.08942 11.6206 8.86965 -4.87383 5.4559
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-528 2 7.83793 2.94849 14.3413 -6.72155 -4.85002 1.32971
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-536 2 3.45638 9.64099 12.8192 4.11354 12.8609 -3.4499
-537 2 3.6113 8.17746 13.175 10.7686 -6.78904 5.39462
-538 1 3.18595 8.60313 3.78164 6.49512 -8.67182 57.5105
-539 2 3.58728 9.20701 3.1814 16.1034 15.9636 -13.6327
-540 2 3.51933 8.8716 4.70776 -18.429 -13.2453 -44.8458
-541 1 5.73851 7.25721 8.5964 -4.13987 -1.96532 11.6754
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-543 2 5.04632 7.51192 9.22575 1.66035 -1.11756 -5.95213
-544 1 14.9081 1.62503 1.83745 -8.73365 -28.3512 -14.8102
-545 2 15.1675 2.29904 2.4498 2.46531 19.8996 4.15138
-546 2 15.1848 1.81402 0.924567 6.2551 4.83326 15.3454
-547 1 8.63912 15.0489 0.67096 1.85438 -3.84451 5.87273
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-552 2 15.0797 2.33705 7.33252 4.46076 -6.95989 4.74521
-553 1 4.93029 12.8913 18.4644 10.9792 1.21933 18.1223
-554 2 5.27563 12.987 0.740174 -6.01723 -1.47567 -19.726
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-557 2 15.9315 9.21769 17.4147 -18.0717 -17.5644 15.7946
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-560 2 12.1001 2.9975 0.653392 -4.70819 -0.503108 -12.7749
-561 2 12.4778 2.40933 17.9385 -7.35096 7.48199 -3.86664
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-563 2 13.4958 11.8346 4.97314 2.3467 3.28367 -0.068752
-564 2 13.4618 12.8881 6.09814 -4.13789 -2.12194 -0.520265
-565 1 6.18108 7.13483 0.245639 -8.98659 -24.3205 -5.24363
-566 2 6.15368 8.0627 19.0493 5.02048 26.2765 -0.395042
-567 2 5.28324 6.84248 0.444666 1.40419 -2.69741 2.9636
-568 1 17.7469 15.8806 14.9091 -16.6307 4.82259 1.60218
-569 2 16.7811 16.0196 14.9781 16.1488 -1.66255 -6.01934
-570 2 17.9228 15.7652 13.9648 -0.217809 -0.705292 2.49903
-571 1 13.1074 0.925484 16.7107 3.18003 -6.63181 9.52558
-572 2 14.0398 0.701227 16.9047 -10.9319 3.14101 -7.94235
-573 2 12.6435 0.0729893 16.6565 6.11054 4.53406 -2.82687
-574 1 10.8779 14.5049 7.42771 23.1657 22.4115 -16.2389
-575 2 10.1426 13.9786 7.6854 -20.2069 -15.6201 11.4355
-576 2 11.6544 13.9411 7.50544 0.873985 -2.97227 1.69423
-577 1 17.7332 8.41688 2.16357 9.83329 25.3003 13.1733
-578 2 16.8474 8.49196 2.51389 -11.5025 -5.56634 1.51969
-579 2 17.684 7.86174 1.40275 -6.79002 -17.3841 -17.6814
-580 1 12.5241 7.78132 2.0423 -1.44154 17.0415 -14.1456
-581 2 12.3356 8.69211 1.74465 0.56853 -10.9135 10.1338
-582 2 12.0507 7.22418 1.41137 4.13261 -1.84431 -3.3422
-583 1 12.0402 14.5123 10.5082 -18.3289 -2.04433 -49.0296
-584 2 12.3885 14.3833 9.58045 -11.5085 2.39427 35.0464
-585 2 11.0712 14.6752 10.3612 24.5139 -2.29095 9.58119
-586 1 6.7433 6.75035 15.5111 8.69017 25.9379 21.8943
-587 2 7.64047 7.11596 15.2998 -22.3365 -16.355 4.27733
-588 2 6.42641 7.26782 16.2896 9.37622 -14.6905 -17.8302
-589 1 7.9604 4.42511 13.2728 28.7823 16.7879 24.018
-590 2 7.37747 4.63038 12.5661 -23.4436 4.48442 -18.6585
-591 2 8.25373 5.30295 13.5968 -1.99494 -17.578 -1.9241
-592 1 13.2943 12.2257 14.4027 3.56556 -5.33332 1.41443
-593 2 13.2861 11.2546 14.3815 -5.78887 6.10336 -0.82645
-594 2 13.6298 12.4878 13.5348 -0.194802 0.853385 3.24808
-595 1 14.4975 9.60743 7.32851 -1.81828 -22.5371 -11.9494
-596 2 15.283 10.0905 7.53237 20.8949 12.3364 4.94663
-597 2 13.7862 10.0745 7.73482 -16.3884 10.3496 13.6544
-598 1 12.6855 16.7955 3.35468 10.446 54.0378 -9.24021
-599 2 12.8247 17.4169 4.11373 -2.43161 -22.9959 -18.5255
-600 2 12.7287 17.4093 2.56008 -5.07923 -25.2307 27.5772
-601 1 0.985851 7.00227 17.3383 1.31889 9.4813 -6.51378
-602 2 0.174673 6.82729 17.8428 -2.72668 6.21708 -7.63644
-603 2 0.788987 7.63656 16.6124 1.43967 -10.9643 14.4702
-604 1 12.9703 4.85252 15.7444 36.7131 7.67865 -11.6648
-605 2 13.7444 4.28338 15.4912 -28.1266 12.6425 14.7219
-606 2 13.3848 5.73698 15.8318 -12.3641 -9.92719 -0.136909
-607 1 2.31739 3.41657 5.06312 -13.6796 12.8802 45.0615
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-609 2 2.67638 4.25091 5.49055 -8.69432 -27.9074 -22.1065
-610 1 8.14626 10.9014 13.7501 23.1519 -21.2188 51.9658
-611 2 8.18961 10.6456 14.7569 -3.14293 16.1916 -66.8861
-612 2 8.91613 10.442 13.3487 -9.38929 12.2654 3.7561
-613 1 12.9965 1.57692 13.2293 -13.236 30.2614 -33.2276
-614 2 13.5053 1.61767 12.3799 -8.92772 -10.8244 27.0208
-615 2 12.3556 2.33631 13.1194 22.5086 -26.9187 11.5847
-616 1 6.63966 13.684 2.03193 -11.5531 1.65982 24.7971
-617 2 6.01437 14.0711 2.69678 13.9712 -7.1585 -19.9778
-618 2 7.21702 13.1132 2.57076 -4.92077 5.61769 -6.96253
-619 1 15.813 6.37449 12.4855 -26.0384 -19.2076 5.56376
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-621 2 16.1081 6.5465 13.3734 10.1637 1.50607 12.5345
-622 1 16.7517 0.683836 9.54032 9.17465 -17.8268 3.86543
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-629 2 2.14734 8.16991 18.3384 31.254 20.3071 31.1367
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-638 2 6.75629 13.7931 6.22612 0.282518 9.70238 2.49815
-639 2 6.16516 12.4266 6.61937 1.75727 3.9196 -1.62353
-640 1 16.7395 12.5246 9.74847 -3.06854 -10.3396 -13.3378
-641 2 16.803 11.7934 9.09918 0.0574675 11.3505 13.7779
-642 2 17.2471 13.2388 9.35461 0.0307086 0.265441 4.69208
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-646 1 10.6834 2.9997 3.2493 -4.30343 6.66703 3.45031
-647 2 10.3389 3.87773 3.47337 -2.10815 -7.43082 -2.74741
-648 2 10.1644 2.67816 2.50044 1.52937 0.706493 -1.87803
-ITEM: TIMESTEP
-100
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.77244 6.59569 17.9763 -3.45079 -15.6041 -9.13306
-2 2 7.88004 6.49722 18.3444 6.65526 3.83231 -3.73646
-3 2 8.88832 5.875 17.3232 0.339998 10.7344 11.2284
-4 1 0.232197 8.43163 6.74931 6.06809 -9.75314 40.4456
-5 2 0.255717 8.25928 5.82997 0.568886 -7.03857 -37.2819
-6 2 0.690537 7.6579 7.15764 -12.6716 20.3857 -3.7924
-7 1 8.73054 0.448274 6.96197 0.757688 5.19807 -2.99354
-8 2 9.64384 0.493158 6.62895 -11.5479 0.592924 -0.0248858
-9 2 8.1978 0.998025 6.35807 9.15448 -7.13553 5.61176
-10 1 6.40593 1.75267 11.8149 38.8296 -3.08614 -8.28972
-11 2 5.81968 2.38515 12.1727 -25.8813 19.5399 13.38
-12 2 5.91601 0.958217 11.6787 -14.9693 -21.4487 -5.83463
-13 1 6.93553 5.46707 2.3717 -29.4847 3.29264 10.9289
-14 2 6.2293 5.77948 3.0367 33.3819 -5.43232 -34.2308
-15 2 6.73101 5.82483 1.47662 0.276644 1.33511 28.97
-16 1 16.2706 10.1725 16.0328 16.576 -12.0275 -13.9735
-17 2 17.1689 10.3287 15.6909 -13.6837 1.56601 5.28727
-18 2 15.9002 11.0264 16.2303 -5.40144 13.1923 2.47446
-19 1 10.8573 14.9713 2.3127 -4.53536 -0.807355 -13.4682
-20 2 10.8458 14.5197 3.15612 -3.95698 -5.41896 6.20362
-21 2 11.2908 15.8056 2.48855 3.23834 4.77246 6.19277
-22 1 17.2232 8.21136 11.0033 2.73792 2.45641 -7.11401
-23 2 16.6726 8.88418 11.4331 2.86084 -2.93597 -0.581414
-24 2 17.9525 8.69866 10.5809 -6.6523 -2.55116 4.88578
-25 1 14.5937 16.0509 16.2923 16.8919 1.55785 -12.0612
-26 2 13.6919 16.3738 16.3176 -7.99874 0.738503 2.77307
-27 2 14.7362 15.4806 17.0483 -6.38665 -4.70858 10.3974
-28 1 12.1782 13.2488 0.556058 -6.41896 9.17153 -4.9038
-29 2 11.8393 13.4134 18.3136 3.64438 -6.73296 -6.87976
-30 2 11.6781 13.8768 1.08938 4.30308 -0.940018 9.70193
-31 1 9.32636 5.50189 3.85673 -23.6707 -6.9557 11.6523
-32 2 8.85207 5.35955 4.73387 10.6863 3.91607 -36.7024
-33 2 8.65492 5.41152 3.1282 11.356 3.18621 25.5004
-34 1 1.53424 3.89903 11.544 -4.66799 23.5976 14.1629
-35 2 1.33558 4.79151 11.9229 9.77101 -18.0042 -9.49869
-36 2 1.78943 3.33535 12.2834 2.68741 0.460061 1.88957
-37 1 2.11036 6.99869 8.11066 2.48315 -17.2899 2.96853
-38 2 2.57184 7.49315 8.78305 3.29023 12.1045 5.89357
-39 2 2.1177 6.10606 8.48449 -3.4025 -1.3508 -8.01694
-40 1 5.18347 4.46977 7.78792 -2.57538 4.03359 -5.12796
-41 2 5.37117 3.51932 7.65443 -4.82345 11.4027 -0.558597
-42 2 4.53495 4.79047 7.12216 11.4175 -13.4448 8.55636
-43 1 3.42716 2.88114 17.3924 1.12201 37.8538 -2.09818
-44 2 4.03218 3.21565 16.6954 -8.80258 -2.8612 13.6459
-45 2 2.96175 3.68375 17.7714 12.3959 -28.5801 -12.8282
-46 1 7.56049 5.45137 6.19682 -11.2764 11.7759 39.3451
-47 2 8.17338 6.02323 6.733 -17.9712 -15.9787 -15.2388
-48 2 6.83707 5.19934 6.84169 25.8687 -1.03041 -23.6459
-49 1 9.81873 7.03274 12.0818 18.6926 1.80354 21.1658
-50 2 10.1168 6.17447 11.801 2.37707 -8.57843 -5.75387
-51 2 9.13705 7.28384 11.4839 -21.9155 5.9942 -18.2818
-52 1 13.9782 3.81734 8.11005 -6.38125 -7.14222 -11.0636
-53 2 13.4268 4.53125 7.77431 4.97705 1.71109 -4.47031
-54 2 14.3288 4.12395 8.93436 6.50574 7.00298 17.9277
-55 1 4.54162 17.1358 3.87887 10.9044 35.7056 -0.341992
-56 2 5.36932 17.5648 4.19271 -11.2647 -17.0231 -6.60056
-57 2 4.14672 17.8103 3.27983 -0.0256371 -21.9717 9.98561
-58 1 16.2123 16.5489 10.6095 26.1835 -5.76397 -19.4616
-59 2 15.4589 16.7003 11.1416 -23.8325 7.35421 23.2226
-60 2 15.8886 15.8767 10.0022 2.98718 1.98497 -7.14015
-61 1 1.93449 4.79928 0.00082377 17.3961 -4.98991 5.57961
-62 2 2.67896 5.07161 0.592242 -22.0191 7.26131 -10.4701
-63 2 1.68005 5.53286 18.0583 5.78187 -2.17332 10.5029
-64 1 11.1761 13.3033 16.4476 20.6858 -29.5101 -20.5449
-65 2 10.7502 12.4348 16.5818 -0.505604 15.8506 2.04497
-66 2 11.8189 13.0874 15.7254 -14.483 14.0049 15.9552
-67 1 10.0082 10.9133 16.7377 -9.76065 -12.5647 6.43928
-68 2 10.4104 10.0696 17.0143 -3.0625 14.8211 -5.5238
-69 2 9.04798 10.758 16.6751 14.6534 4.77532 0.819581
-70 1 11.8926 17.5507 13.5059 -15.5524 -14.4544 -0.25773
-71 2 12.4585 17.1847 12.8152 4.41482 5.53476 3.60851
-72 2 11.9755 18.5016 13.5139 9.00416 11.9454 -7.12981
-73 1 6.39659 9.54323 12.3526 -12.6063 6.46711 4.93213
-74 2 6.97402 9.29797 11.635 9.25294 -5.21247 -6.5221
-75 2 6.9248 10.0607 12.9773 -1.49192 -5.83682 -8.37915
-76 1 16.2827 12.8664 2.8283 0.430065 -24.2056 0.300325
-77 2 17.1271 13.2094 2.55074 10.9303 3.80489 0.0707423
-78 2 15.7284 13.6342 2.87288 -15.0446 12.1841 2.12753
-79 1 0.782434 12.8185 5.85612 -33.4557 3.27495 -26.778
-80 2 1.12737 12.9122 4.94214 -3.16706 -8.15793 13.9432
-81 2 18.4302 12.7528 5.74133 33.3816 -1.67566 5.80796
-82 1 5.29416 16.3645 18.462 -0.365113 -1.85929 1.37874
-83 2 5.65117 15.5929 17.9841 -1.41418 12.24 9.00358
-84 2 5.90904 16.5787 0.535619 -2.78951 -3.81837 -4.76209
-85 1 0.717617 7.68269 4.16298 45.78 12.5398 -25.9452
-86 2 0.140595 7.95484 3.42088 10.68 -3.85526 14.32
-87 2 1.67421 7.98176 3.89702 -61.12 -15.169 17.2669
-88 1 3.20538 9.16537 6.53153 -16.7997 -26.3462 11.633
-89 2 3.63886 8.66012 7.25517 -10.7634 14.1338 -16.8685
-90 2 2.28456 8.785 6.4428 29.8979 17.6904 5.8263
-91 1 7.3492 10.4558 16.1821 -32.1717 -5.51262 30.2531
-92 2 6.6595 11.1272 16.0448 13.9154 -6.26319 -1.99334
-93 2 7.03952 9.99344 16.9918 7.69449 10.9592 -10.5833
-94 1 10.9926 0.857119 5.02234 -5.32556 5.69944 -21.4369
-95 2 11.0071 1.72344 4.58448 5.20867 -2.07691 11.6276
-96 2 10.6449 0.320945 4.28448 4.96755 -3.65716 14.4683
-97 1 4.17972 2.99732 13.1563 8.08367 -30.8511 5.02994
-98 2 4.53886 3.3528 13.9956 -8.94088 -10.2248 -10.148
-99 2 4.12323 1.98418 13.2207 2.50903 42.0947 6.54014
-100 1 8.52337 10.2728 1.80778 10.3789 -10.908 24.8689
-101 2 8.43412 10.9106 2.54849 -2.4679 -8.46295 -11.8092
-102 2 8.72683 9.4118 2.24878 -4.48166 20.4458 -7.62428
-103 1 10.3146 1.66303 15.4651 0.0280032 6.46587 3.16016
-104 2 11.2365 1.5769 15.7049 7.71736 -2.87845 -0.628854
-105 2 10.2832 2.03916 14.5766 -0.873711 -2.30994 -1.44208
-106 1 2.60872 12.9688 7.93078 -1.0685 2.90827 1.70102
-107 2 3.08524 13.7852 7.70925 1.81136 -8.54773 -5.41906
-108 2 2.07592 12.7429 7.1537 2.1601 3.22826 4.8584
-109 1 3.84139 11.714 4.98357 -9.2182 -6.48315 2.00023
-110 2 3.59649 11.1336 5.73363 3.13206 7.92599 -15.0555
-111 2 3.08391 11.75 4.36582 7.48234 -0.753218 11.1676
-112 1 6.65636 14.539 16.9808 1.14971 -3.74934 -0.345026
-113 2 7.45699 15.0461 17.1534 0.734042 -3.82079 -1.22553
-114 2 6.35462 14.7758 16.0963 4.10604 -0.420587 -1.60546
-115 1 14.2186 14.4753 3.18712 8.31434 -1.03143 -11.3814
-116 2 13.7635 15.2982 3.34662 -3.59872 10.6386 -1.06184
-117 2 13.8465 13.8568 3.80574 -6.38377 -9.35153 11.7656
-118 1 8.76639 18.036 16.1575 -17.2352 -7.71273 4.18589
-119 2 9.29865 17.253 16.446 -1.99578 26.3863 -16.3924
-120 2 9.21082 0.13577 15.7005 10.7734 -16.3176 12.3305
-121 1 4.70057 1.84937 4.90583 -5.59427 22.8387 -36.2464
-122 2 3.793 2.25175 4.86575 28.8401 -10.2604 4.23254
-123 2 5.1801 2.18711 4.08016 -18.9233 -12.3263 38.2061
-124 1 15.0501 12.6021 16.5687 -12.0311 0.26828 5.88874
-125 2 14.6786 12.8761 17.4109 9.53333 3.55003 6.01908
-126 2 14.2645 12.5148 16.0221 4.98358 -1.43573 -15.5641
-127 1 15.7004 18.5129 16.8573 39.713 -3.42746 23.3516
-128 2 16.4681 18.7143 17.5055 -38.5977 -15.0096 -30.817
-129 2 15.6109 17.5396 16.7903 -2.54574 14.9499 6.02131
-130 1 1.36802 1.35817 16.6529 -7.19601 7.74866 13.6684
-131 2 2.15913 1.86948 16.876 -3.57304 -8.28302 -6.01627
-132 2 0.751389 1.61649 17.3659 4.93092 -7.13328 -12.7379
-133 1 18.2443 4.33431 15.8699 4.87602 -2.4936 -15.9817
-134 2 17.8369 3.63124 15.3424 2.32992 6.4949 4.25729
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diff --git a/examples/amoeba/dump.water_box.hippo.32 b/examples/amoeba/dump.water_box.hippo.32
deleted file mode 100644
index 33463a3a5d..0000000000
--- a/examples/amoeba/dump.water_box.hippo.32
+++ /dev/null
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-541 1 5.62853 7.18594 8.51094 8.63755 21.4894 2.16978
-542 2 5.46784 6.31815 8.13889 -3.95344 -9.53044 10.3317
-543 2 4.96415 7.47792 9.15047 -3.24726 -12.0183 -2.29801
-544 1 14.8757 1.26039 2.01768 8.95967 6.82752 -28.1452
-545 2 14.9353 2.01952 2.56559 -6.40438 15.8227 28.9683
-546 2 15.2784 1.60993 1.21235 -4.35761 -14.1118 -5.79377
-547 1 8.22892 15.2012 0.850139 10.8537 -12.6178 7.38979
-548 2 9.02213 14.9338 1.33488 2.38301 14.3333 -0.830013
-549 2 7.55366 14.6663 1.27665 -9.08858 2.03607 -6.2405
-550 1 15.6387 1.34587 7.23673 -38.2068 -12.1482 -8.38322
-551 2 14.9277 0.724731 6.91269 26.6184 17.4884 8.18161
-552 2 15.1173 2.1119 7.53894 10.4663 -3.86302 -4.52487
-553 1 4.90142 13.0959 18.5232 17.6249 -4.01801 23.9701
-554 2 5.32755 13.082 0.76977 -10.7656 0.632793 -19.6876
-555 2 5.44764 13.7122 18.0259 0.499955 -3.74815 -4.96885
-556 1 15.3368 8.46948 18.1479 21.2409 26.352 -19.7425
-557 2 15.8061 9.12264 17.5623 -15.5364 -21.5252 11.6976
-558 2 15.3318 8.91689 0.353875 -5.84476 0.442576 5.05054
-559 1 12.0708 3.01842 18.3809 -8.91332 38.2285 -17.9492
-560 2 11.9316 2.65996 0.60646 7.08072 -18.979 4.32412
-561 2 12.6022 2.47389 17.7995 4.78982 -18.1658 8.07002
-562 1 13.2139 12.6752 5.17768 -9.57044 10.0795 -9.57129
-563 2 13.7464 12.0348 4.69253 1.60656 -5.44915 8.62561
-564 2 13.2564 12.5123 6.11793 10.4898 -3.48459 7.66387
-565 1 6.05443 7.0356 0.031519 0.0605761 -19.9038 6.17744
-566 2 5.93935 7.95118 18.5019 3.71712 34.2187 -1.98634
-567 2 5.39095 6.86665 0.702638 -7.83388 -10.1683 0.476271
-568 1 17.7528 16.0276 15.0213 -25.9758 6.2762 6.79882
-569 2 16.9476 16.5457 15.105 3.54626 -1.67183 20.5845
-570 2 17.7479 16.0055 14.0813 22.8568 -13.146 -30.1028
-571 1 13.196 0.994907 16.5363 6.37162 1.07879 13.9702
-572 2 14.1481 0.997912 16.7614 -14.4757 -4.73392 -6.84542
-573 2 12.8833 0.094199 16.7238 3.07394 5.84273 -8.05351
-574 1 11.1253 14.5647 7.20271 13.6513 20.7581 -19.5035
-575 2 10.4007 14.3183 7.72981 -32.979 -9.13798 24.3252
-576 2 11.7186 13.8255 7.26943 15.8912 -3.80541 2.99114
-577 1 17.5081 8.62849 2.08107 17.5857 37.593 18.6886
-578 2 16.6801 8.63471 2.55495 -11.5266 -11.0229 1.73392
-579 2 17.5233 7.88242 1.516 -4.85302 -28.502 -20.2632
-580 1 12.3547 8.01168 2.02213 2.8693 7.47745 -2.1033
-581 2 12.2384 8.8582 1.54611 -1.5199 -14.1485 9.25757
-582 2 11.9739 7.3152 1.48261 -4.60849 0.564674 -12.802
-583 1 11.8761 14.6165 10.3364 -1.28632 -27.1744 -11.0444
-584 2 12.1004 13.7873 9.81464 -15.5434 34.4502 21.6186
-585 2 10.8993 14.6888 10.473 22.8986 -6.0814 -12.7032
-586 1 6.89524 7.05211 15.6117 2.70483 5.93472 10.8866
-587 2 7.81004 7.26536 15.3122 -19.1207 -0.823892 9.8847
-588 2 6.66676 7.54167 16.4408 15.3743 -10.0989 -25.4065
-589 1 8.00326 4.73593 13.4743 46.2088 18.1039 21.0673
-590 2 7.23337 4.7302 12.9572 -37.1051 2.19442 -26.1447
-591 2 8.40671 5.62958 13.343 -9.63909 -26.9075 5.20654
-592 1 13.4128 12.1818 14.2522 -5.46405 -2.8504 7.05596
-593 2 12.9414 11.3292 14.2657 10.1901 3.29349 -5.65079
-594 2 13.7875 12.315 13.3696 -1.58979 -2.51674 3.72795
-595 1 14.8395 9.42189 7.30548 -10.1492 -33.0314 -14.9507
-596 2 15.7087 9.765 7.42505 18.3001 17.1245 4.25051
-597 2 14.2269 10.0768 7.57319 -16.3703 19.68 11.0075
-598 1 12.6526 17.0686 3.07252 -25.5483 38.6692 13.4046
-599 2 12.8376 17.5237 3.93373 3.7914 -19.7635 -24.6942
-600 2 11.9913 17.6958 2.63477 29.3498 -30.5169 14.5322
-601 1 1.15545 7.13838 17.4647 -1.30818 10.8795 -24.4228
-602 2 0.330359 7.36323 17.9184 3.51096 -10.352 -1.0007
-603 2 1.05514 7.47868 16.5422 2.6229 -4.15873 21.1004
-604 1 12.7562 5.15096 15.6457 46.9745 -3.15458 16.4241
-605 2 13.4512 4.55662 16.0315 -23.8856 11.8204 -16.5269
-606 2 13.2414 6.00335 15.5788 -13.869 -10.6853 0.37407
-607 1 2.53993 3.38757 4.97618 -24.4059 44.0626 48.9955
-608 2 1.7609 3.18232 5.58922 29.5313 1.39757 -24.0522
-609 2 2.84154 4.31546 5.27885 -6.94106 -48.8689 -12.2378
-610 1 8.33186 11.2983 13.4548 -25.447 4.99647 44.923
-611 2 8.4244 11.0562 14.4444 7.04045 1.38295 -54.395
-612 2 8.91168 10.8786 12.8197 20.7237 -12.5345 14.2107
-613 1 12.8689 1.31514 13.3384 4.70567 59.9078 -15.5432
-614 2 13.42 1.58034 12.5659 -9.46235 -19.1343 13.2352
-615 2 12.4231 2.17844 13.5496 8.70338 -32.6779 -3.58081
-616 1 6.34008 13.7169 2.14963 -19.3306 -6.11379 22.757
-617 2 5.63978 13.877 2.82959 17.9638 4.85668 -21.8758
-618 2 6.88351 13.0442 2.56282 8.57629 -2.48731 -1.94932
-619 1 15.9206 6.61444 12.7992 -23.3103 -26.3741 2.68057
-620 2 16.3106 7.25195 12.2393 16.9755 20.6681 -18.7226
-621 2 16.4213 6.59661 13.608 7.79648 1.05266 12.4236
-622 1 16.8298 0.712824 9.59482 4.79811 -22.8344 -3.47194
-623 2 16.8791 18.3713 9.72616 -6.98639 26.8255 -1.99774
-624 2 16.5452 0.8605 8.67269 -2.39382 -2.67689 10.2173
-625 1 6.14624 11.7631 8.37671 0.189841 -56.9827 6.97012
-626 2 5.32447 11.4591 8.84151 16.7156 13.8425 -13.046
-627 2 6.64226 10.8931 8.20176 -19.0535 39.3101 2.14415
-628 1 2.88754 8.61261 0.453821 12.2401 -11.553 -23.675
-629 2 2.45212 8.04764 18.3917 -4.84247 31.247 26.7064
-630 2 2.34875 9.28564 0.895642 -13.4946 -8.81401 -13.4914
-631 1 10.1674 10.4623 6.50123 4.87464 -2.88608 -13.8248
-632 2 10.6087 9.69731 6.89122 -0.620763 2.00125 4.93232
-633 2 10.4694 10.4636 5.56932 -5.34739 2.02001 15.3519
-634 1 6.7142 15.6951 6.55167 22.995 7.84961 12.6004
-635 2 7.14328 16.1838 7.27089 -9.73558 -8.55589 0.364412
-636 2 7.21237 16.006 5.79102 -10.9792 5.43097 -10.3878
-637 1 6.445 13.1807 5.57797 -3.32019 -20.8794 2.06608
-638 2 6.7301 13.9465 6.07331 -1.80129 7.88671 5.96843
-639 2 6.09943 12.5433 6.22286 1.13913 6.90777 -2.85329
-640 1 16.8242 12.5629 9.83758 3.36613 -21.9924 0.476486
-641 2 16.9985 11.8651 9.16533 -5.29916 18.5903 6.02329
-642 2 16.5644 13.3844 9.42716 1.61266 3.35571 -10.8679
-643 1 6.03738 2.95058 2.86354 -7.51536 -24.4327 -2.00067
-644 2 6.40977 3.757 2.57075 14.9417 32.1903 -3.64532
-645 2 5.57703 2.61747 2.09059 -4.23441 -8.07329 -3.19257
-646 1 10.9114 3.33767 3.30112 3.4906 -2.16377 5.30702
-647 2 10.297 4.02722 3.58926 -1.61521 -6.66566 -5.52383
-648 2 10.5127 2.84524 2.57795 -5.77666 1.81375 -3.43243
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.68194 7.08301 17.95 -9.31723 -4.61569 5.17534
-2 2 7.78696 6.81626 18.2438 14.604 4.05464 -8.83536
-3 2 8.80373 6.759 17.0506 -2.23465 -3.10488 4.80291
-4 1 18.5422 8.2512 6.84005 -1.85374 20.2636 49.1182
-5 2 0.133718 7.9438 5.98823 13.4692 -17.0673 -32.1853
-6 2 0.402402 7.78616 7.5434 -4.29735 0.835788 -17.7519
-7 1 8.38516 18.5522 6.81414 18.1861 9.65042 -3.37417
-8 2 9.3349 0.126592 6.72298 -16.1755 -3.42506 1.43069
-9 2 7.92248 0.594936 6.31239 0.819355 -0.881225 3.09059
-10 1 6.59178 1.84314 11.71 32.0023 -4.98621 -11.2566
-11 2 5.89352 2.36713 12.0513 -24.1224 14.8358 13.0259
-12 2 6.19214 1.0378 11.3953 -8.69892 -12.638 -2.90229
-13 1 7.13386 5.75674 2.33026 -14.5408 0.616599 17.9391
-14 2 6.48306 6.1089 3.01881 22.5383 -2.3727 -34.6055
-15 2 7.09544 6.2305 1.47237 -10.8297 -1.47351 21.389
-16 1 16.2171 10.1491 16.1328 -28.1801 3.24526 14.6911
-17 2 17.0032 10.2274 15.6211 19.8027 8.68317 -10.1896
-18 2 15.8342 11.0337 16.2804 9.6716 -6.93987 -4.62354
-19 1 10.6069 15.0266 2.30703 -4.98248 -17.7421 -7.27467
-20 2 10.5595 14.4209 3.0573 0.524935 2.03122 3.93242
-21 2 11.0455 15.8043 2.63229 7.74565 12.2645 5.86516
-22 1 17.1614 8.24714 10.3877 8.07926 1.42828 6.48104
-23 2 16.5623 8.78009 10.9215 0.0316367 4.64377 2.31684
-24 2 17.9785 8.76022 10.2824 -6.97801 -4.40732 0.702868
-25 1 14.8935 15.8724 16.3278 20.2214 -7.01151 6.5945
-26 2 14.0152 16.2142 16.2283 -22.9266 5.478 3.03945
-27 2 14.9126 15.3591 17.1528 -4.85523 2.97165 -4.07838
-28 1 12.1655 13.3835 0.413391 7.36911 -14.3954 12.824
-29 2 12.1103 13.7323 18.1651 -6.85057 6.78658 -3.29346
-30 2 11.6807 13.9152 1.05851 -4.03153 8.23708 -7.75902
-31 1 9.27599 5.36662 4.05276 -29.4571 7.127 11.0843
-32 2 8.67176 5.26931 4.85064 22.4619 1.60875 -30.6294
-33 2 8.67539 5.53054 3.28716 9.26602 -4.36827 15.8404
-34 1 1.82909 4.27439 11.6483 -10.3032 26.7578 -2.81239
-35 2 1.73625 5.21877 11.9337 1.99226 -22.9368 -8.90994
-36 2 2.3645 3.83767 12.2983 6.89168 -8.93952 11.7704
-37 1 1.96701 6.83625 8.36791 0.700563 -10.6105 -3.76521
-38 2 2.46094 7.16371 9.10974 5.61647 13.7513 9.96296
-39 2 1.91553 5.8986 8.57777 -2.9792 -4.95164 -6.48224
-40 1 5.40472 4.39468 7.93775 -13.5219 -10.4794 -16.6571
-41 2 5.47247 3.43369 7.82443 4.19114 6.69916 9.09153
-42 2 4.75726 4.62849 7.24994 8.09624 5.59982 9.8174
-43 1 3.2394 2.92305 17.5474 -0.484589 33.1528 15.1222
-44 2 3.93082 3.31406 16.9898 -0.722116 -4.79924 0.441987
-45 2 2.93778 3.68549 18.1255 3.8058 -28.2307 -17.5498
-46 1 7.46921 5.27133 6.11017 -1.04832 -15.5011 48.3459
-47 2 7.90561 5.59719 6.92877 -0.90713 11.0324 -30.0179
-48 2 6.96076 4.54233 6.5205 0.0145083 12.7024 -20.8234
-49 1 9.7753 7.02229 11.9825 10.38 0.905424 28.7819
-50 2 10.3185 6.36588 11.5577 3.53671 -5.58238 -7.94156
-51 2 9.14507 7.32646 11.347 -14.6838 3.32198 -19.6076
-52 1 14.1071 3.54759 8.03608 -23.8038 4.02857 -21.7378
-53 2 13.5341 4.25359 7.68722 9.9361 -9.73972 0.838395
-54 2 14.4214 3.88758 8.85457 11.6 9.53944 21.926
-55 1 4.79933 17.2591 4.02624 -13.379 0.496236 -8.73431
-56 2 5.57386 17.851 4.10922 -16.5825 -9.69995 -7.24814
-57 2 4.20396 17.5018 3.27728 17.9024 3.63898 12.5287
-58 1 16.5033 16.6227 10.0525 8.55043 -2.52252 -17.4646
-59 2 16.0579 16.4137 10.8501 -12.2091 1.77219 28.6058
-60 2 15.9447 16.1927 9.39741 3.82195 1.69594 -5.2917
-61 1 1.95551 4.92482 0.485806 10.2127 4.96395 -0.662752
-62 2 2.54163 5.27617 1.19707 -10.7364 -3.48306 -18.9921
-63 2 1.87778 5.63364 18.4632 -0.0680824 -4.88148 10.5435
-64 1 11.8064 13.3616 16.2803 -11.2011 -32.854 -16.2783
-65 2 11.3068 12.5375 16.4476 0.201944 14.5536 10.5803
-66 2 12.2047 13.1237 15.424 4.38621 16.2025 8.43328
-67 1 10.1065 11.0626 16.9483 14.8798 -23.3813 0.89342
-68 2 10.5718 10.2022 17.1278 -15.1514 23.106 -6.44625
-69 2 9.22125 10.8281 16.6474 0.614925 -0.65596 2.44857
-70 1 11.7253 17.5378 13.4688 -9.94093 -22.0621 2.41868
-71 2 12.2582 16.9669 12.8891 0.443382 11.1567 2.15207
-72 2 12.0419 18.4322 13.3705 7.56806 8.72697 -4.32807
-73 1 6.34321 9.31538 12.2256 -11.115 -24.1278 -16.4431
-74 2 6.95505 8.9709 11.5438 -2.74015 10.4344 10.5225
-75 2 6.7633 9.99127 12.7388 17.4243 13.1424 4.46627
-76 1 16.2194 12.7233 2.70094 -4.61478 -5.953 2.95318
-77 2 17.0002 13.1906 2.44934 22.4693 3.83429 -6.00104
-78 2 15.5655 13.415 2.69545 -17.2672 7.42791 2.42646
-79 1 0.634553 12.563 5.85853 -28.5577 11.9856 -12.6208
-80 2 0.914444 12.5082 4.92832 1.43228 -1.32003 11.8657
-81 2 18.3286 12.8558 5.76638 29.2028 -10.3468 5.65715
-82 1 5.19236 16.3841 18.4962 26.3246 -0.931967 -7.14386
-83 2 5.89246 15.8922 18.0344 -14.3156 -2.38899 -1.49205
-84 2 5.72254 16.912 0.454606 -10.9177 5.22319 5.94171
-85 1 0.515157 7.6307 4.06432 40.0561 19.3507 -22.9165
-86 2 18.554 8.04388 3.41083 11.6748 -7.97607 10.9949
-87 2 1.4672 7.83805 3.73432 -48.6916 -7.92141 18.8197
-88 1 3.14333 8.89821 6.52388 -38.7347 7.47588 -5.16066
-89 2 3.55606 8.61579 7.33755 0.264066 -1.79724 4.80444
-90 2 2.15121 8.92424 6.67318 38.4004 -3.38228 -2.38687
-91 1 7.3156 10.3041 16.1747 -22.5262 4.44621 22.8692
-92 2 6.53394 10.4783 15.6406 9.03524 -0.350523 -4.2891
-93 2 6.93671 10.3234 17.0875 14.5541 -1.9474 -13.7178
-94 1 11.1094 1.06061 5.00017 -8.33223 -1.63593 -20.1003
-95 2 11.1653 1.90766 4.53999 7.02718 4.91961 9.72987
-96 2 10.7116 0.517103 4.29895 3.46448 -7.62041 12.1963
-97 1 4.44086 2.70257 13.2121 -8.76198 -6.25056 -12.8305
-98 2 4.61839 3.20254 14.0253 0.411253 -15.6801 0.294236
-99 2 4.37598 1.71769 13.3483 2.92355 28.3656 12.0639
-100 1 8.41481 10.0299 1.78755 2.58083 -12.9704 20.4417
-101 2 8.40154 10.6596 2.53141 -0.930044 -1.16348 -6.83089
-102 2 8.61337 9.15635 2.20556 -3.35942 21.7495 -11.7521
-103 1 10.5245 1.75336 15.553 -8.62776 -1.95945 -5.61675
-104 2 11.4377 1.70086 15.8172 12.2485 -3.82632 7.39579
-105 2 10.5516 1.84495 14.595 -9.16331 1.82149 -1.12185
-106 1 2.77042 12.9421 7.75317 -7.76237 -6.33315 7.0975
-107 2 3.33238 13.5624 7.27685 -2.67968 -0.352894 -3.41328
-108 2 2.03777 12.7029 7.16368 7.79305 2.46945 -1.53229
-109 1 3.64399 11.6862 5.32015 -16.8384 -12.8234 -6.75612
-110 2 3.34983 11.0669 6.0167 8.99611 10.2661 -11.4747
-111 2 2.85416 11.8487 4.76712 13.6242 -0.0526402 5.20338
-112 1 6.87773 14.4784 16.8504 -8.96924 2.55968 -2.39612
-113 2 7.58262 13.8601 16.6681 3.90388 -1.06505 3.99858
-114 2 6.56163 14.7581 15.9821 -2.66358 -1.99085 3.97159
-115 1 14.1744 14.5416 3.41044 10.3942 -0.651763 -8.74467
-116 2 13.655 15.3132 3.20132 -4.79611 11.1016 -3.67227
-117 2 13.7666 14.1672 4.18264 -6.53868 -10.5118 9.50782
-118 1 8.26761 18.1769 16.0723 60.4333 -9.62543 6.95109
-119 2 8.90915 17.473 16.3173 -32.2452 -3.35667 -3.16806
-120 2 8.92378 0.250762 16.016 -23.6515 10.2222 -7.97846
-121 1 4.73314 1.61844 4.90498 10.4838 29.1168 -20.5116
-122 2 3.92346 2.13642 5.08344 11.5633 -7.75976 -5.77828
-123 2 5.26159 2.15735 4.23518 -22.3286 -21.1319 29.8735
-124 1 15.1246 12.8394 16.4387 17.4381 -4.51065 31.9511
-125 2 14.6778 12.9897 17.2989 -1.10989 -1.43715 -21.8055
-126 2 14.5277 12.6911 15.7205 -25.4533 -1.78625 -11.0751
-127 1 15.7863 18.3852 16.7922 25.908 13.3822 31.678
-128 2 16.4574 18.6243 17.5189 -32.4234 -15.7026 -31.1655
-129 2 15.6278 17.4293 16.8067 2.01305 5.51074 5.25351
-130 1 1.13886 1.13555 16.5514 1.07915 19.6556 20.6288
-131 2 1.93696 1.57732 16.8903 -4.88731 -5.90564 -11.4186
-132 2 0.480719 1.50241 17.171 6.36092 -10.7053 -11.3623
-133 1 18.0845 4.58532 15.87 11.914 -13.2929 -3.66508
-134 2 18.5793 3.94883 15.3177 -8.66069 11.808 8.70591
-135 2 18.5822 4.70936 16.6848 -0.518448 -1.56194 -3.55701
-136 1 12.2302 16.9486 16.128 -37.9176 -11.5423 26.3029
-137 2 11.3914 16.5899 16.5469 36.4287 7.40626 -6.62059
-138 2 11.916 17.193 15.2634 5.93841 3.5336 -18.1806
-139 1 15.8788 2.54988 17.9721 5.087 5.67773 0.124923
-140 2 15.7549 3.4391 18.3687 -1.45045 -15.8437 -11.8457
-141 2 15.6801 2.58174 17.0093 2.38633 7.36977 18.7833
-142 1 6.70786 13.8001 10.254 -2.60372 -2.62943 9.53833
-143 2 6.60649 13.5148 11.1732 2.18143 10.2669 -0.00882184
-144 2 6.57676 12.9909 9.76432 1.5038 -4.69959 -12.8892
-145 1 10.141 18.2121 2.80409 9.87418 27.4677 -18.8777
-146 2 10.2555 0.291999 2.14056 -0.137226 -16.5556 14.9505
-147 2 9.2689 17.8819 2.61553 -12.127 -4.1331 -0.131977
-148 1 2.97228 17.7542 6.06181 -6.28377 0.301135 37.0401
-149 2 2.07671 17.601 5.72694 10.6784 2.25774 -14.0772
-150 2 3.63482 17.801 5.37776 -0.270923 -2.52512 -18.6151
-151 1 12.5659 17.001 7.96656 -23.415 -18.3905 24.197
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-478 1 9.73071 6.79429 14.803 -9.96431 20.7294 -5.24946
-479 2 9.965 5.93538 15.1079 4.49059 -29.2435 15.7374
-480 2 10.0131 6.81015 13.8895 1.7202 7.35701 -8.16934
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-482 2 16.102 4.07091 10.8622 12.544 -14.2164 -8.54624
-483 2 15.2461 5.11302 11.375 -14.5847 15.9831 9.57625
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-487 1 0.186838 11.3278 15.1363 -29.5173 30.1692 -23.1318
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-491 2 6.53932 8.3872 7.60207 7.2147 19.6305 -8.47997
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-493 1 18.4462 15.4465 12.3531 0.397712 -4.42488 4.01328
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-519 2 8.04408 12.5071 7.93332 27.0995 7.32888 21.0703
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-538 1 3.22981 8.35572 3.63929 7.91603 12.3414 59.3292
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-540 2 3.47038 8.64809 4.58003 -14.7797 -20.4427 -37.089
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-543 2 4.92977 7.35667 9.15199 5.58983 12.4707 2.72685
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-545 2 14.8531 1.98102 2.64457 3.54145 24.2946 3.1913
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-549 2 7.50349 14.6875 1.21874 4.98636 -2.78068 7.26539
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-551 2 14.9548 0.715658 6.87861 16.0521 20.279 9.35294
-552 2 15.1584 2.15623 7.4957 0.78871 -9.00488 -4.70177
-553 1 4.90948 13.0908 18.526 11.7484 -4.19917 14.2638
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-555 2 5.47193 13.6353 17.9612 2.08739 -3.03703 1.40027
-556 1 15.3444 8.47528 18.1477 10.5782 11.2904 -17.9652
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-559 1 12.072 3.0348 18.3713 9.16845 -16.043 3.97866
-560 2 11.9997 2.53228 0.532204 -11.5106 10.3924 18.501
-561 2 12.5782 2.36842 17.9104 5.62845 7.32417 -26.0863
-562 1 13.2089 12.6783 5.18015 6.63876 -6.29032 2.85699
-563 2 13.7391 11.9795 4.78379 -2.73226 -0.00342211 -8.22979
-564 2 13.3831 12.5487 6.11225 -3.40081 8.86391 8.40941
-565 1 6.04915 7.04527 0.0350485 10.8742 -21.2203 -4.52865
-566 2 6.02805 7.99092 18.6226 -5.46576 23.9499 6.727
-567 2 5.33859 6.76219 0.618839 -5.51003 3.35157 1.33709
-568 1 17.7393 16.0214 15.0094 13.9302 -13.9422 41.059
-569 2 16.9573 16.5339 15.2303 -2.65419 1.12677 -17.6965
-570 2 17.9199 15.9264 14.0844 -11.8828 6.17072 -25.9912
-571 1 13.1897 1.00209 16.5482 9.0285 -11.9403 8.82412
-572 2 14.1531 0.926941 16.6936 -12.5978 2.36886 -2.70952
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-575 2 10.392 14.3041 7.74555 -20.7251 -13.6554 17.189
-576 2 11.8256 13.9392 7.33494 4.5733 -4.90634 5.95678
-577 1 17.5119 8.63301 2.08454 0.0660302 9.5119 10.6671
-578 2 16.6736 8.51459 2.527 -7.33525 3.37542 8.64387
-579 2 17.5132 7.89769 1.49414 7.23803 -17.2019 -20.825
-580 1 12.3543 7.99739 2.01665 -2.5776 9.38468 -13.8973
-581 2 12.1955 8.87571 1.62365 2.26325 -8.37679 12.9533
-582 2 11.9634 7.39841 1.37453 -1.21895 -7.08079 -1.91625
-583 1 11.8862 14.6191 10.3431 -20.5633 -33.2885 -21.2052
-584 2 12.048 13.7971 9.8109 4.18347 28.6601 18.3667
-585 2 10.9021 14.6739 10.3387 21.4811 7.86907 3.51893
-586 1 6.88785 7.04202 15.6064 18.5625 21.2571 16.3476
-587 2 7.79496 7.28653 15.325 -16.282 -10.9681 -3.58347
-588 2 6.76913 7.58838 16.4136 -4.66142 -14.4555 -17.927
-589 1 8.00173 4.72633 13.4744 30.8534 11.0647 12.2619
-590 2 7.23536 4.76996 12.9314 -21.7993 1.23146 -17.3356
-591 2 8.43981 5.59806 13.3773 -8.25054 -18.6352 3.63378
-592 1 13.408 12.1818 14.2607 -3.38159 -13.7589 -5.77775
-593 2 13.0599 11.273 14.209 4.17969 5.9499 4.9999
-594 2 13.8015 12.3234 13.3884 0.552928 6.09909 4.73433
-595 1 14.8332 9.42219 7.30259 -3.18701 -8.441 -7.55641
-596 2 15.6639 9.86655 7.42287 15.173 5.4083 -0.0492361
-597 2 14.1987 10.0431 7.62107 -17.8235 6.30723 6.71627
-598 1 12.6528 17.0596 3.07812 -8.70602 18.4808 5.33985
-599 2 12.9496 17.4673 3.92869 -9.46791 -7.74089 -22.4319
-600 2 12.0101 17.6853 2.63014 23.5323 -19.7514 22.4129
-601 1 1.16198 7.14088 17.4585 -7.06812 8.47411 -13.2553
-602 2 0.305081 7.19087 17.9183 5.00325 -4.47293 -7.14563
-603 2 1.04973 7.54449 16.5661 0.440843 -6.25707 18.2149
-604 1 12.7703 5.1502 15.6519 20.537 -9.206 9.03076
-605 2 13.4569 4.49661 15.9358 -13.2491 19.9411 -11.3493
-606 2 13.2029 6.02791 15.5919 -0.675517 -15.6076 2.74775
-607 1 2.52973 3.39372 4.98628 -12.5021 24.9114 40.8727
-608 2 1.78336 3.12225 5.60975 27.8197 11.256 -19.0698
-609 2 2.94772 4.23746 5.36491 -19.3389 -38.1774 -13.5008
-610 1 8.3189 11.2987 13.4496 33.0028 -42.3062 59.2485
-611 2 8.52043 10.9592 14.374 -32.1909 27.8732 -26.3694
-612 2 9.06111 10.8351 13.0577 -1.72326 7.29715 -30.1092
-613 1 12.8789 1.33643 13.3362 0.40834 22.0058 -3.21803
-614 2 13.4118 1.44301 12.5159 -13.2456 3.30889 14.5055
-615 2 12.3632 2.16071 13.5095 17.0122 -18.2145 -15.4576
-616 1 6.34323 13.7037 2.15004 -8.90275 3.4942 1.01633
-617 2 5.67068 13.9831 2.80896 17.8093 -8.54249 -8.97759
-618 2 6.94017 13.0667 2.55763 -1.44693 0.407866 6.84109
-619 1 15.9207 6.60938 12.7941 -14.0219 -16.6873 -1.46208
-620 2 16.3665 7.21966 12.2297 10.4548 13.0291 -14.3606
-621 2 16.4032 6.61209 13.6164 4.57404 0.312906 11.3916
-622 1 16.837 0.713429 9.59537 -4.60186 -23.2491 -5.40047
-623 2 16.7766 18.3812 9.76009 1.861 23.059 -1.51736
-624 2 16.4539 0.846132 8.70764 2.52408 0.807103 8.64662
-625 1 6.14677 11.7538 8.37929 1.46343 -38.2042 -1.58984
-626 2 5.28119 11.5099 8.79312 19.6536 2.3972 -11.55
-627 2 6.62627 10.8955 8.13754 -23.51 30.7545 10.2414
-628 1 2.89887 8.61954 0.44521 -58.0253 1.44029 -30.8084
-629 2 2.28026 8.19904 18.4406 35.2092 -5.33136 7.34884
-630 2 2.23436 9.22701 0.790296 19.604 11.6332 17.9417
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-633 2 10.4858 10.4732 5.58284 -1.09389 -1.85789 13.424
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-636 2 7.02842 16.1335 5.74515 1.47904 6.69628 7.42626
-637 1 6.44804 13.1708 5.58287 -3.43311 -13.1021 10.8705
-638 2 6.66139 13.9646 6.07673 2.2473 5.97996 0.728386
-639 2 6.06157 12.5687 6.2363 0.868112 2.44944 -5.20285
-640 1 16.8203 12.5595 9.83963 -1.29973 -13.3798 -26.0882
-641 2 16.9797 11.9255 9.1094 -0.187484 2.38257 16.1818
-642 2 16.6351 13.3676 9.36293 0.809528 9.54538 5.72824
-643 1 6.04152 2.95052 2.84999 -1.13024 -25.4835 15.2707
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-645 2 5.58314 2.5656 2.09763 0.434854 2.67004 -8.58918
-646 1 10.9107 3.32852 3.29939 -12.4238 -2.51051 -2.149
-647 2 10.2568 3.99067 3.55961 5.98057 0.0707186 3.553
-648 2 10.4887 2.88551 2.55708 3.841 -3.98893 -4.96007
-ITEM: TIMESTEP
-20
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.69334 7.07477 17.9589 0.0661907 -8.15672 -5.93801
-2 2 7.76544 6.892 18.1438 2.06168 0.344835 4.67083
-3 2 8.87494 6.58302 17.1494 0.0923072 2.18051 2.08263
-4 1 18.5724 8.27759 6.8487 9.68108 -9.0135 5.9796
-5 2 0.0748736 7.96696 5.95521 0.0469709 2.78304 -15.7461
-6 2 0.399795 7.62446 7.38749 -2.21574 6.41883 6.02377
-7 1 8.4 18.5641 6.8134 3.87483 8.82198 -0.0595031
-8 2 9.32611 0.166963 6.70047 -3.24105 -1.28376 -0.166563
-9 2 7.89494 0.641414 6.41149 2.5055 -2.76566 0.153015
-10 1 6.59225 1.83896 11.6912 -0.275689 0.302437 5.80014
-11 2 5.92509 2.27303 12.2308 -4.07131 5.9643 -4.10931
-12 2 6.1821 1.00166 11.4658 -1.55571 -7.95905 -4.17259
-13 1 7.1255 5.73378 2.34451 -23.1841 27.0209 10.5427
-14 2 6.64356 6.29382 2.99422 10.5833 -21.9235 -2.45439
-15 2 6.93596 6.23963 1.54379 8.61204 -12.4491 -6.79559
-16 1 16.2118 10.162 16.1238 9.73263 11.3036 -6.58381
-17 2 17.0956 10.2901 15.7587 -2.05967 -6.96031 3.12171
-18 2 15.9212 11.066 16.279 -7.86411 -1.51367 3.55804
-19 1 10.6155 15.0016 2.3147 2.6864 2.11515 1.56294
-20 2 10.6002 14.5314 3.15674 -2.41534 -3.03603 0.679536
-21 2 11.0785 15.8209 2.51731 -0.0195897 0.981381 0.0978469
-22 1 17.1585 8.25197 10.4305 1.44624 0.93325 5.78222
-23 2 16.6499 8.94547 10.8694 -0.557047 -3.86734 3.9084
-24 2 18.0092 8.65295 10.2197 -0.225121 0.250414 -1.13708
-25 1 14.8741 15.8852 16.3481 -7.08493 -6.82471 0.413246
-26 2 13.9679 16.1979 16.3007 -7.09092 5.8218 -2.34027
-27 2 14.8494 15.2418 17.0641 6.82868 3.48864 5.90805
-28 1 12.1588 13.3817 0.433178 -6.27467 12.7595 -4.80914
-29 2 12.0352 13.6324 18.1551 4.79076 -7.76922 -3.88045
-30 2 11.6846 14.0735 0.910169 -3.08866 -6.36125 10.7585
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-558 2 15.168 9.07051 0.245745 1.7123 -4.50429 2.39894
-559 1 12.0892 3.02993 18.3645 -15.9576 34.4498 -4.49703
-560 2 11.9769 2.60431 0.571005 13.6468 -16.1673 -1.05926
-561 2 12.5269 2.48004 17.7153 4.47893 -15.6345 5.41851
-562 1 13.2117 12.674 5.1931 -10.339 11.1011 -13.5125
-563 2 13.668 11.9204 4.80624 6.1285 -2.92776 7.79567
-564 2 13.4681 12.7869 6.11335 2.67539 -7.97004 0.458585
-565 1 6.0506 7.06933 0.0406962 1.31452 -3.72946 4.6718
-566 2 6.04306 7.98784 18.9476 0.374235 14.6189 -4.65006
-567 2 5.24553 6.71887 0.435288 -0.866845 -3.58603 0.782556
-568 1 17.739 15.9899 15.0125 -12.5206 6.16285 -12.4036
-569 2 16.945 16.5161 15.03 -7.46495 5.1976 21.0221
-570 2 17.8264 15.955 14.0627 17.7161 -15.0875 -11.5838
-571 1 13.1794 1.00208 16.5735 3.37979 -5.34722 -6.70143
-572 2 14.139 0.860857 16.6169 -5.21536 -1.33728 6.50102
-573 2 12.8035 0.137283 16.3512 2.48828 2.22182 6.02943
-574 1 11.096 14.5828 7.22348 0.0189977 4.74793 7.83345
-575 2 10.4045 14.1614 7.73717 -8.54387 -1.14011 0.371667
-576 2 11.8979 14.1335 7.50232 3.58446 -6.30574 -4.63725
-577 1 17.5104 8.62105 2.08846 14.2737 4.97696 2.51664
-578 2 16.6904 8.42754 2.54903 -5.27316 -4.4343 -3.04137
-579 2 17.6167 7.98338 1.37729 -7.36397 -7.55614 -1.26172
-580 1 12.3515 7.96855 1.99107 6.37927 0.258975 7.77687
-581 2 12.1159 8.90068 1.90258 -3.43959 -5.51169 -5.98444
-582 2 11.9581 7.4701 1.26507 -2.67829 1.90847 0.988543
-583 1 11.8954 14.6159 10.3514 1.85125 4.19108 3.73581
-584 2 12.1615 13.856 9.81631 -7.50724 5.70574 2.33101
-585 2 10.9524 14.815 10.2079 9.27078 -9.38408 -0.682121
-586 1 6.88225 7.03081 15.6002 -4.063 -7.66118 -6.77733
-587 2 7.75096 7.17076 15.1857 -5.63662 2.89282 10.0227
-588 2 6.77779 7.6167 16.36 6.70206 0.515961 -5.66863
-589 1 8.00078 4.70171 13.472 -1.59283 -4.83357 -4.64481
-590 2 7.27623 4.81783 12.8396 5.32657 -1.99722 0.885811
-591 2 8.48998 5.527 13.4768 -0.383179 2.4117 0.469228
-592 1 13.3975 12.1709 14.2706 1.21587 3.44049 5.53322
-593 2 13.2724 11.2098 14.2197 -1.68144 4.93388 -3.39254
-594 2 13.8611 12.4606 13.4725 -0.646036 -5.76058 -0.123004
-595 1 14.8166 9.4384 7.29692 -7.31149 -4.84482 -6.71483
-596 2 15.6063 9.98387 7.39943 -3.2576 1.32409 4.65546
-597 2 14.0612 9.86586 7.70853 4.31514 4.68737 1.52589
-598 1 12.6657 17.0265 3.08863 -0.499632 18.4226 10.5493
-599 2 13.0409 17.4141 3.89779 -4.03665 -9.69042 -5.1428
-600 2 12.0457 17.7132 2.78031 5.51866 -13.6109 -0.0343421
-601 1 1.16791 7.14337 17.4519 -17.3777 -0.471365 -9.17207
-602 2 0.285968 6.88879 17.7816 4.71885 8.57951 0.206219
-603 2 0.996987 7.64547 16.6337 5.09703 -7.79381 5.85561
-604 1 12.7928 5.13809 15.6672 21.9233 -6.79759 1.12632
-605 2 13.5314 4.49934 15.6812 -12.3388 3.06691 0.377185
-606 2 13.2535 5.99313 15.6546 -7.1176 -2.71451 -0.771614
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-609 2 3.04485 4.07021 5.49582 -10.9118 -9.07044 -17.2872
-610 1 8.33238 11.2579 13.4651 -31.1482 13.4197 6.60268
-611 2 8.24927 11.0816 14.4232 19.8118 -8.42601 -14.5581
-612 2 9.11403 10.9307 13.0113 5.91799 -11.9552 15.0186
-613 1 12.8978 1.37199 13.3367 -3.68795 11.8567 -21.2004
-614 2 13.3586 1.33808 12.4821 5.12584 -5.42725 10.3839
-615 2 12.3812 2.18266 13.2296 0.582289 -3.8456 10.447
-616 1 6.35916 13.6786 2.13932 11.022 -2.36774 12.7417
-617 2 5.81416 14.065 2.83164 -5.92624 2.48265 -4.44044
-618 2 6.97105 13.1303 2.64934 1.90703 -2.61302 -7.4669
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-621 2 16.337 6.66123 13.6439 3.64448 2.92523 3.21919
-622 1 16.8436 0.710185 9.59384 -10.8386 -3.59173 0.641976
-623 2 16.678 18.424 9.8391 7.1202 6.86076 -6.23598
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-627 2 6.50048 10.8558 8.08418 -3.72877 24.3898 8.07481
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-638 2 6.60666 13.9979 6.03098 2.95924 -2.27328 1.19215
-639 2 5.97977 12.5923 6.23705 2.74812 2.58161 1.74453
-640 1 16.8067 12.5538 9.81832 0.32671 -4.80998 5.18546
-641 2 16.9975 11.894 9.13199 -1.38663 9.72579 -2.40586
-642 2 16.8023 13.4365 9.43343 1.83869 -5.34542 -5.01893
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-646 1 10.8942 3.30264 3.28891 6.21412 -5.01644 3.41466
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-648 2 10.543 2.90591 2.48434 -5.60317 1.35459 0.297545
-ITEM: TIMESTEP
-30
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.7097 7.05343 17.9609 20.7509 -2.32452 -4.15205
-2 2 7.78893 6.94819 18.1674 -15.0431 -3.26874 3.90688
-3 2 8.91258 6.41114 17.2706 -4.14568 0.140094 0.745653
-4 1 18.6207 8.28878 6.84456 -10.9758 14.7568 -16.4597
-5 2 0.033254 8.12327 5.87995 7.78297 -6.3031 11.7942
-6 2 0.390602 7.58629 7.343 9.14113 -10.4614 1.3502
-7 1 8.4202 18.5906 6.81681 -12.3331 6.77681 2.70587
-8 2 9.32414 0.194792 6.65918 12.4366 2.53215 -2.1327
-9 2 7.89923 0.683074 6.46691 2.1768 -2.64942 -1.08929
-10 1 6.58134 1.82408 11.6823 -18.6778 6.99539 14.5251
-11 2 5.88329 2.28495 12.2086 12.5233 -11.9933 -14.8966
-12 2 6.20729 0.949756 11.4934 -0.484037 1.974 1.03676
-13 1 7.10261 5.71907 2.36398 18.2567 -30.46 4.77574
-14 2 6.748 6.26194 3.05915 -16.1408 13.0855 0.817955
-15 2 6.89353 6.07497 1.50557 -7.56713 14.4666 -6.71064
-16 1 16.2146 10.1912 16.1045 25.8326 -16.9059 -6.28167
-17 2 17.1924 10.2614 15.9892 -26.0275 4.96146 3.01812
-18 2 15.8649 11.0425 16.3511 -1.01593 12.6392 3.03555
-19 1 10.6309 14.9782 2.32852 5.54907 12.6484 -4.66534
-20 2 10.5683 14.607 3.21596 0.623447 -1.40903 0.430751
-21 2 11.0949 15.8303 2.43151 -6.58286 -12.6372 2.6945
-22 1 17.1592 8.25618 10.4876 -10.0218 -2.97818 8.46282
-23 2 16.7485 8.99843 10.9576 2.65758 -6.15573 0.24812
-24 2 17.9939 8.575 10.1448 6.84049 6.50961 -0.847785
-25 1 14.8275 15.8902 16.3678 -10.7483 8.55828 -7.5541
-26 2 13.911 16.2262 16.382 8.40977 -5.5752 2.0788
-27 2 14.9328 15.3229 17.136 -2.68587 0.983086 7.72287
-28 1 12.1445 13.398 0.450021 7.16446 -9.51802 2.88894
-29 2 12.0254 13.4023 18.1304 -4.57533 9.09159 6.34311
-30 2 11.5749 14.0284 0.911779 -3.72154 -0.858053 -5.79964
-31 1 9.27791 5.43254 4.03115 12.5872 2.27984 -15.9713
-32 2 8.88042 5.04351 4.80522 -11.7175 -1.93285 8.71688
-33 2 8.63164 5.36398 3.31053 -0.238489 1.95718 4.1093
-34 1 1.81582 4.23406 11.6392 3.52665 -33.0533 9.77708
-35 2 1.78778 5.15359 11.8657 -3.54286 18.5189 3.84305
-36 2 2.12638 3.75505 12.4373 -4.00166 7.6753 -17.1576
-37 1 1.99877 6.82017 8.35649 4.97761 -1.46296 10.7796
-38 2 2.31944 7.23424 9.17304 -0.0326511 4.09138 -10.3959
-39 2 2.07937 5.88268 8.56766 -7.36821 -1.33929 -3.79841
-40 1 5.395 4.41162 7.94446 4.05063 -3.43427 6.53634
-41 2 5.41133 3.44966 7.94196 6.73946 -4.4132 0.768998
-42 2 4.74595 4.62804 7.28165 -7.35272 12.6119 -8.90882
-43 1 3.28409 2.93052 17.527 4.91883 3.31559 -8.51102
-44 2 3.97895 3.44036 17.0791 -2.08356 -9.03714 -1.68785
-45 2 2.70652 3.59221 17.9099 -2.28402 5.9437 7.00724
-46 1 7.47067 5.28165 6.09824 -7.47353 5.76211 -2.63966
-47 2 7.88561 6.05707 6.46631 15.843 7.70036 2.30241
-48 2 6.86027 5.05727 6.79609 -9.98425 -16.5426 3.24835
-49 1 9.77462 7.02047 11.9927 -3.16333 0.34511 -3.92757
-50 2 10.3836 6.39122 11.588 -5.90607 3.51948 -2.51732
-51 2 9.0529 7.19715 11.3548 12.4276 -3.26368 6.69514
-52 1 14.0466 3.57679 8.07144 18.6703 -0.348541 19.5758
-53 2 13.8937 4.22019 7.39343 -5.64007 13.0869 -9.16622
-54 2 14.611 4.0279 8.7381 -15.3074 -10.3909 -10.441
-55 1 4.67183 17.2138 3.98342 -17.1629 -17.7927 10.2823
-56 2 5.57476 17.4036 4.21567 13.953 12.775 -5.74716
-57 2 4.34342 17.7474 3.25626 2.59666 4.69733 -2.98879
-58 1 16.5112 16.6016 10.1232 -22.4077 14.5184 19.5552
-59 2 15.797 16.9077 10.7255 16.9762 -11.2391 -6.18282
-60 2 16.019 16.127 9.45142 2.29692 -6.2585 -6.10264
-61 1 1.96965 4.87893 0.40906 -10.7697 -8.55226 -4.93465
-62 2 2.66061 5.27529 0.941341 5.5274 3.49831 6.88318
-63 2 1.47511 5.62215 18.6951 6.32177 2.44726 -2.78863
-64 1 11.7331 13.3335 16.3023 -6.06186 -8.167 -3.78825
-65 2 11.2597 12.4992 16.3612 -10.498 -1.32756 10.0093
-66 2 12.2577 13.1697 15.5177 8.21427 7.2284 -4.69488
-67 1 10.121 11.0486 16.9167 -7.88764 10.2638 -1.90592
-68 2 10.5124 10.1783 16.9786 2.49636 -9.86729 -0.127492
-69 2 9.16626 10.9164 16.816 6.71354 -1.99355 -1.80005
-70 1 11.7161 17.4964 13.4564 0.653858 7.10726 11.4031
-71 2 12.4343 17.1488 12.9211 3.60089 1.57548 -4.57497
-72 2 11.8646 18.4589 13.5472 2.97554 -11.89 -7.13537
-73 1 6.3779 9.31416 12.2259 -8.95234 15.1635 22.3379
-74 2 6.77463 8.98312 11.4273 14.2971 -1.19702 -8.86117
-75 2 6.96666 9.97806 12.6372 -2.9053 -11.0825 -10.5803
-76 1 16.2282 12.7644 2.6938 13.255 22.6007 -2.42149
-77 2 17.0484 13.1981 2.39924 -4.54016 -10.6437 3.48813
-78 2 15.6471 13.522 2.85837 -6.5992 -7.46489 -1.32569
-79 1 0.640508 12.5852 5.88727 21.753 -1.83143 4.54161
-80 2 0.997304 12.3975 5.01963 2.04371 1.22983 -7.11515
-81 2 18.3646 12.7399 5.72186 -19.0302 3.73655 0.683884
-82 1 5.21387 16.4194 18.454 4.66732 -1.11443 8.72996
-83 2 5.89359 15.806 18.1817 0.824082 -8.56943 -13.0935
-84 2 5.59435 16.7978 0.603858 -5.48698 7.00748 3.62952
-85 1 0.548987 7.64401 4.10842 0.670348 4.32997 2.73018
-86 2 18.6015 7.92625 3.40384 -3.24873 3.72744 -1.92559
-87 2 1.36738 8.12724 3.94642 3.53853 -5.18785 -2.83474
-88 1 3.12734 8.93117 6.50347 30.4123 1.43415 3.20415
-89 2 3.68489 8.55498 7.21169 -11.4249 4.27745 -10.9708
-90 2 2.23185 8.74841 6.74202 -19.2185 -4.73256 7.28786
-91 1 7.31515 10.3274 16.2171 -7.5998 2.86538 3.08356
-92 2 6.58991 10.5191 15.6248 2.07633 0.375924 -7.53004
-93 2 6.86928 10.3012 17.0718 3.58834 -2.41696 5.50844
-94 1 11.1056 1.03439 5.00906 5.66297 2.87297 -9.25474
-95 2 11.3082 1.81468 4.47889 -2.42802 6.95123 8.17266
-96 2 10.7866 0.43271 4.33294 -5.36858 -10.0003 1.63315
-97 1 4.38851 2.75082 13.2055 -1.16421 16.6802 -23.4007
-98 2 4.78143 3.22961 13.9394 0.315345 -9.27332 13.6616
-99 2 4.20912 1.83275 13.4212 4.21877 -6.70893 11.8835
-100 1 8.39225 10.0828 1.81263 -0.204034 19.0364 -5.60934
-101 2 8.35289 10.7959 2.47026 -1.38438 -3.08289 -2.87504
-102 2 8.81547 9.35618 2.25702 3.41266 -13.1645 6.66357
-103 1 10.4926 1.73671 15.571 11.1439 -7.64614 -12.2914
-104 2 11.3949 1.40928 15.4244 -6.59208 6.73213 11.009
-105 2 10.2461 2.06593 14.699 -6.9068 1.71228 -0.826453
-106 1 2.72763 12.9186 7.78215 1.53907 -1.41162 9.17357
-107 2 3.36352 13.5565 7.43734 -3.21302 -0.65885 -4.12251
-108 2 2.22004 12.5809 7.03913 -2.76352 5.50699 -3.09439
-109 1 3.68558 11.672 5.21041 4.08504 4.36046 -3.38247
-110 2 3.45481 10.9554 5.79468 0.598863 -9.40064 6.30918
-111 2 2.92113 11.7973 4.6466 -2.33635 3.52119 -7.07475
-112 1 6.80415 14.4796 16.8864 5.34146 -11.2852 2.95693
-113 2 7.68462 14.091 16.8709 -3.70601 4.15103 0.993665
-114 2 6.49099 14.4407 15.9783 -2.62919 9.78665 -2.68056
-115 1 14.176 14.5561 3.39307 -12.5209 -3.15767 3.59597
-116 2 13.6245 15.3467 3.3085 5.15733 -4.43597 -5.06132
-117 2 13.635 13.92 3.89178 10.6994 6.10439 -0.0738324
-118 1 8.31018 18.1523 16.0453 25.0942 2.73084 1.98444
-119 2 8.89462 17.4796 16.3723 -6.95894 -25.3404 9.38217
-120 2 8.98968 0.119946 15.7574 -11.3153 21.4924 -7.69748
-121 1 4.73581 1.63729 4.92804 -12.581 -10.4736 11.5054
-122 2 3.83953 1.97889 4.8343 1.42607 1.89675 3.67103
-123 2 5.27039 2.18299 4.37483 11.2234 12.2757 -18.577
-124 1 15.0504 12.7475 16.4383 22.4341 -19.9388 -26.396
-125 2 14.708 13.1949 17.1966 -19.6268 9.49299 12.0559
-126 2 14.4413 12.6723 15.6738 0.429593 5.89098 19.3668
-127 1 15.7794 18.4162 16.8297 -23.8108 0.224717 -24.365
-128 2 16.2557 18.6157 17.6209 13.9809 -1.68 17.1984
-129 2 15.4229 17.5182 16.8969 9.44127 2.10519 2.83182
-130 1 1.1656 1.1613 16.5455 9.88565 -3.33075 -8.05438
-131 2 1.89055 1.78579 16.6066 9.02992 -0.102422 -1.61706
-132 2 0.673214 1.35844 17.3295 -13.4515 3.62078 11.8035
-133 1 18.1028 4.54571 15.8941 -4.73113 6.48399 7.96005
-134 2 18.5013 4.04336 15.196 5.27298 -10.1152 -10.2677
-135 2 18.7433 4.58481 16.606 1.22293 0.259147 -1.01212
-136 1 12.236 16.9836 16.146 14.9412 3.5391 -27.9779
-137 2 11.6416 16.3841 16.5672 -17.548 -8.54782 13.2608
-138 2 12.0887 16.8479 15.1863 -0.907912 9.23395 13.7712
-139 1 15.9498 2.53257 18.0253 10.6473 -13.6828 8.83411
-140 2 15.5627 3.24781 18.526 -5.22656 12.7326 -1.10284
-141 2 15.751 2.68965 17.0989 -3.04742 3.76351 -4.61681
-142 1 6.7038 13.8197 10.2271 2.9338 -17.2727 -3.34939
-143 2 6.61667 13.5512 11.144 -2.24755 5.72821 7.93099
-144 2 6.68776 12.9653 9.76874 -1.43812 10.35 -6.56898
-145 1 10.1318 18.2649 2.7724 -13.411 -9.16786 2.85058
-146 2 10.3828 0.244178 2.09267 2.54842 10.4954 -6.81354
-147 2 9.19143 18.056 2.59362 16.7762 1.59207 3.74676
-148 1 2.99108 17.7409 6.10283 23.0954 -1.76337 16.2177
-149 2 2.19234 17.7622 5.58671 -8.31269 -3.84851 -15.8536
-150 2 3.76803 17.7869 5.51609 -16.1123 2.00349 -4.76697
-151 1 12.5756 16.9274 7.99763 -5.18448 9.92793 0.0594024
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-153 2 12.3073 17.5896 8.63909 10.7698 6.45321 6.22995
-154 1 14.8838 15.2691 8.24901 11.9288 7.15592 -19.4456
-155 2 14.3219 16.0313 8.11935 -17.9047 1.82161 10.6012
-156 2 15.419 15.3185 7.43747 0.964457 -9.38205 7.76842
-157 1 17.6242 18.2515 0.369787 17.475 26.3316 2.73311
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-159 2 17.7821 0.518901 0.686034 -9.22006 -13.9572 -3.22273
-160 1 0.867554 10.3913 1.38534 13.3292 31.3771 -20.1166
-161 2 0.0708789 9.90853 1.49908 -23.2341 -17.8443 11.3974
-162 2 0.609768 11.125 0.785047 6.92113 -8.95227 10.8017
-163 1 1.63658 12.2225 3.36866 -7.99561 -17.8946 -31.9552
-164 2 1.35203 11.5128 2.74742 7.334 6.03534 21.6261
-165 2 1.63695 12.9742 2.77054 4.15295 9.67724 10.1418
-166 1 0.571199 17.2371 4.87124 -14.5407 6.59112 32.0774
-167 2 -0.059088 17.9662 4.92138 6.12201 4.50556 -13.0577
-168 2 0.445901 16.8548 5.75927 11.2459 -10.7393 -14.745
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-555 2 5.65153 13.2431 17.8644 -2.22894 4.298 3.81358
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-559 1 12.0904 3.05083 18.3558 5.74067 -18.2993 3.78166
-560 2 12.2947 2.48128 0.458355 -7.48955 9.04159 13.408
-561 2 12.4465 2.47277 17.6781 -3.43414 10.0689 -17.6065
-562 1 13.2065 12.6801 5.18634 5.84251 -1.21193 6.01102
-563 2 13.6832 11.8727 4.98831 0.374712 -2.89081 -11.6293
-564 2 13.5252 12.8732 6.07674 -9.12379 3.52213 -1.02632
-565 1 6.05538 7.10808 0.0622478 7.64822 4.54905 2.96407
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-567 2 5.21644 6.68693 0.272307 -1.20959 2.69213 5.93171
-568 1 17.7218 15.9656 14.99 27.5308 -15.6865 18.0891
-569 2 16.9388 16.4863 15.1181 -14.3434 5.91292 -14.0866
-570 2 17.911 15.7342 14.0701 -14.8265 10.2647 -3.26624
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-576 2 11.902 14.168 7.50495 -4.44994 -4.81764 -1.49609
-577 1 17.5239 8.59779 2.09084 -4.28833 -20.5194 -15.9758
-578 2 16.6824 8.33187 2.48237 1.37862 7.81735 4.46419
-579 2 17.5834 7.99355 1.32242 5.93631 9.11716 13.4418
-580 1 12.3581 7.93946 1.97566 -1.89696 -6.27914 -3.50436
-581 2 11.9505 8.79823 2.04436 -0.86405 10.6038 1.69948
-582 2 11.9097 7.53044 1.22383 5.98844 -6.29912 5.7943
-583 1 11.9176 14.6241 10.3724 -2.87076 17.8373 18.3305
-584 2 12.1889 13.9308 9.80998 14.0474 -22.5763 -16.4958
-585 2 11.017 14.792 10.1004 -10.4734 4.60408 5.02203
-586 1 6.86179 7.0045 15.5825 0.298402 -7.5032 -11.9192
-587 2 7.72978 7.09161 15.1865 4.58892 -5.83629 -5.839
-588 2 6.8806 7.68521 16.2363 -7.39186 11.3873 16.6815
-589 1 8.0061 4.66768 13.4643 -26.1906 -20.4665 -29.1007
-590 2 7.40104 4.82554 12.6933 13.2028 -5.13213 23.0799
-591 2 8.47723 5.469 13.5831 13.4856 24.6751 2.60837
-592 1 13.392 12.1682 14.29 6.21681 3.24263 -1.56593
-593 2 13.3744 11.2127 14.1772 -7.69192 -2.80185 3.02585
-594 2 13.9051 12.489 13.5384 -1.40129 2.2659 -1.62493
-595 1 14.7806 9.45441 7.28093 -11.5532 20.7697 15.955
-596 2 15.4984 10.0862 7.4818 -3.61589 -14.7511 -6.73617
-597 2 14.0294 9.75726 7.82532 9.94729 -6.45384 -10.5104
-598 1 12.6903 16.9959 3.11063 13.9021 -20.0527 -1.11079
-599 2 13.0479 17.2495 3.95961 -1.86196 6.25123 9.18833
-600 2 12.0243 17.6278 2.88206 -13.6174 14.7021 -2.85583
-601 1 1.14933 7.13689 17.4392 -10.8552 -5.82346 1.42608
-602 2 0.254324 6.85235 17.6903 1.68989 10.0465 1.1249
-603 2 1.04814 7.64429 16.6282 0.816381 -0.80389 -4.56811
-604 1 12.8311 5.11146 15.6849 -17.6595 -4.33947 -1.38663
-605 2 13.5036 4.46543 15.459 7.94947 -3.95791 3.77703
-606 2 13.2565 5.97185 15.6774 7.16 2.75079 -1.64654
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-609 2 3.06433 4.04634 5.42706 4.34046 14.9349 7.02505
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-611 2 8.34382 10.988 14.3869 -16.2376 0.866389 37.005
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-613 1 12.9087 1.417 13.3166 0.0274524 -25.355 19.3096
-614 2 13.4801 1.21198 12.5759 3.32243 8.60198 -10.444
-615 2 12.4274 2.20637 13.1188 -4.80778 18.3372 -7.59901
-616 1 6.3961 13.6531 2.14242 21.3539 -7.72513 -19.5528
-617 2 5.86296 14.1246 2.76583 -10.9825 4.85946 19.6126
-618 2 7.0399 13.1177 2.63436 -6.77103 3.35988 1.82582
-619 1 15.9312 6.57282 12.7577 9.39393 9.94387 -6.4398
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-621 2 16.2972 6.7745 13.6327 -0.398164 -4.05689 -3.4507
-622 1 16.8338 0.714138 9.59622 -4.58014 7.56344 -3.36861
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-637 1 6.44667 13.1112 5.62964 2.65073 6.32881 3.74437
-638 2 6.67596 13.9769 6.00675 -0.0120675 -6.80172 -3.34498
-639 2 5.96115 12.6448 6.31389 0.45756 -2.92263 2.45964
-640 1 16.7937 12.5442 9.80018 5.98989 11.7335 -8.95445
-641 2 16.9887 11.9765 9.05284 -0.702856 -11.4944 -2.64553
-642 2 17.0098 13.4184 9.45025 -4.64512 -2.35242 9.41775
-643 1 6.08081 2.94855 2.81201 5.81343 6.87552 13.2918
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-645 2 5.77459 2.45978 2.03916 -1.91968 5.61369 -5.09877
-646 1 10.8797 3.26448 3.27711 -5.41025 -2.45564 -6.20574
-647 2 10.301 3.99846 3.49319 -0.0844139 2.78359 4.78679
-648 2 10.5123 2.93026 2.45079 3.61554 -5.12824 0.569032
-ITEM: TIMESTEP
-40
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.73557 7.01799 17.9607 21.964 -6.69295 -3.41675
-2 2 7.837 6.97936 18.244 -22.923 1.28376 8.03757
-3 2 8.84363 6.25859 17.3828 1.27689 0.0651665 -4.69765
-4 1 18.6647 8.30209 6.83035 -0.644058 3.99523 -48.5507
-5 2 0.211245 8.12789 5.86514 -9.60619 8.91963 25.083
-6 2 0.465598 7.58914 7.26037 9.90688 -14.2806 22.1152
-7 1 8.44495 18.6364 6.8238 -19.0399 -0.344231 6.51496
-8 2 9.34052 0.200584 6.61788 21.6732 5.78047 -4.99449
-9 2 7.92466 0.711623 6.44684 1.16681 0.183702 -1.11302
-10 1 6.56005 1.80411 11.6838 -38.7214 4.43655 14.793
-11 2 5.75321 2.272 12.0538 30.5925 -16.6996 -9.96133
-12 2 6.22943 0.898268 11.5156 6.32845 11.0599 0.0206858
-13 1 7.08366 5.68816 2.38617 22.7225 -30.9477 -12.475
-14 2 6.58152 6.21056 2.95839 -27.8787 23.1579 37.4024
-15 2 6.84697 6.04683 1.54845 0.038941 9.08719 -25.9535
-16 1 16.22 10.2137 16.0864 41.4588 -5.13522 6.23048
-17 2 17.1921 10.3703 16.208 -28.8473 -8.8876 -9.54756
-18 2 15.8271 11.0171 16.4051 -13.971 12.6367 2.51598
-19 1 10.6448 14.9575 2.33364 6.27542 19.2207 -0.856148
-20 2 10.5562 14.6084 3.22703 2.40752 -4.54155 -3.02292
-21 2 11.1101 15.8129 2.46012 -8.85901 -18.4002 -3.84051
-22 1 17.1611 8.2532 10.553 -11.2529 -0.0170881 12.6501
-23 2 16.8393 8.94572 11.1538 -1.12797 -5.57792 -5.31501
-24 2 17.9446 8.61302 10.1436 10.8511 4.56282 -2.94704
-25 1 14.7728 15.897 16.3892 -19.7826 14.9663 0.46496
-26 2 13.8411 16.2137 16.4626 21.4068 -5.53606 -7.5515
-27 2 14.9622 15.5552 17.2653 -0.403084 -10.0705 4.87845
-28 1 12.136 13.4022 0.475357 -11.3959 -2.02194 -12.751
-29 2 11.9408 13.3873 18.1673 8.9331 -2.53085 4.8524
-30 2 11.4037 13.9022 0.849725 6.62825 2.84238 11.8203
-31 1 9.29338 5.44787 4.01163 24.6694 12.616 -29.9837
-32 2 8.80858 5.1972 4.76287 -21.098 -14.9153 34.0625
-33 2 8.63435 5.49966 3.31701 -4.42724 -1.21089 -8.36553
-34 1 1.79376 4.18976 11.6282 4.46954 -46.7602 7.51249
-35 2 1.70048 5.09501 11.8512 -4.37305 32.1952 10.6933
-36 2 2.09275 3.70286 12.4334 -4.9207 12.4729 -20.4441
-37 1 2.01732 6.80615 8.34226 1.64844 10.8358 -0.647304
-38 2 2.37448 7.3471 9.0762 -2.77819 -13.6149 -8.9692
-39 2 1.92609 5.89421 8.65385 1.80745 6.26657 1.98394
-40 1 5.38901 4.42498 7.95307 14.0474 9.0477 19.097
-41 2 5.49608 3.48465 7.79451 -4.39314 -7.26091 -3.25333
-42 2 4.79389 4.80722 7.31869 -10.598 0.276841 -18.5158
-43 1 3.29732 2.94293 17.5086 17.2208 -30.0882 -17.6092
-44 2 4.02601 3.30007 16.978 -4.8938 2.423 1.99348
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-576 2 11.8174 14.0391 7.44317 -4.14385 7.222 1.39489
-577 1 17.5379 8.55913 2.08836 4.35413 -11.6997 -13.5411
-578 2 16.664 8.39738 2.48219 7.20941 -2.48593 -6.20174
-579 2 17.6519 7.91106 1.34391 -7.20398 14.5397 25.454
-580 1 12.3635 7.91649 1.96817 14.6342 -23.934 -0.413214
-581 2 11.8532 8.69875 2.12901 -10.659 13.0689 -1.52352
-582 2 11.9409 7.3888 1.27378 0.548374 7.65925 3.61612
-583 1 11.9419 14.6308 10.3966 13.4402 32.5881 48.4479
-584 2 12.2905 14.0069 9.8182 12.9115 -34.2012 -37.3181
-585 2 11.0351 14.785 10.1903 -23.9611 0.860738 -9.13817
-586 1 6.84298 6.98317 15.5594 -28.1276 -29.1686 -18.0428
-587 2 7.705 6.91496 15.176 20.6419 5.27277 -3.3528
-588 2 6.85291 7.68491 16.1747 6.25697 23.8787 22.837
-589 1 8.01998 4.63032 13.4448 -35.0292 -26.7707 -36.5428
-590 2 7.42844 4.80515 12.6548 14.5268 -5.56395 32.2217
-591 2 8.43798 5.44118 13.6312 16.8653 30.885 3.99265
-592 1 13.3984 12.173 14.3104 -3.57217 10.7678 8.64565
-593 2 13.233 11.2355 14.1881 -1.19303 -4.98427 -3.70246
-594 2 13.8945 12.4998 13.5522 0.86121 -3.67781 -4.0367
-595 1 14.7231 9.47939 7.26845 -4.38272 9.59825 17.375
-596 2 15.5232 10.0108 7.49545 -18.3981 -9.5314 -3.88615
-597 2 14.0057 9.68134 7.91225 20.1628 1.06432 -13.939
-598 1 12.7179 16.9622 3.14627 23.4566 -37.2939 -10.6207
-599 2 12.9355 17.1415 4.04114 9.03221 7.6908 26.6047
-600 2 12.0213 17.5358 2.94483 -34.3001 33.1559 -14.5415
-601 1 1.10947 7.12267 17.419 -6.10821 -8.12856 16.9857
-602 2 0.178422 7.136 17.6887 4.23762 -2.5375 0.360706
-603 2 1.14096 7.54201 16.5672 -1.29203 8.00191 -14.7545
-604 1 12.8573 5.07319 15.6916 -26.4132 -0.426227 -0.347566
-605 2 13.5067 4.42508 15.4662 18.5417 -18.6841 0.103563
-606 2 13.3354 5.89586 15.6754 6.08426 15.3432 1.29959
-607 1 2.44451 3.37888 5.09109 -12.3042 -30.7639 -30.2825
-608 2 1.89914 3.20439 5.84354 -15.8924 -6.60657 16.2411
-609 2 2.9157 4.14854 5.30475 25.2943 38.046 11.4255
-610 1 8.30318 11.1757 13.537 -17.7368 31.3122 -83.5918
-611 2 8.23756 10.9827 14.4193 9.23305 -26.2584 72.471
-612 2 8.98641 10.7011 13.0548 11.9243 -7.18625 13.6047
-613 1 12.9121 1.44799 13.2982 3.17544 -30.959 19.595
-614 2 13.5829 1.31511 12.6431 13.7174 -5.57278 -14.8203
-615 2 12.5671 2.27513 13.0597 -18.9903 37.7092 -4.23536
-616 1 6.45025 13.6395 2.14169 21.7214 -12.6454 -10.4453
-617 2 5.88722 14.0323 2.78408 -20.3944 14.637 16.9787
-618 2 7.03563 13.0797 2.67163 0.317992 1.20831 -5.89746
-619 1 15.9341 6.54969 12.734 7.51439 18.2634 -8.82177
-620 2 16.366 7.12442 12.0552 -8.93517 -14.9663 18.1444
-621 2 16.3202 6.79095 13.5987 -1.79943 -6.04596 -11.4359
-622 1 16.8134 0.715269 9.59469 1.51011 24.5111 -1.75686
-623 2 16.9773 18.4324 9.6759 -2.99022 -25.9416 6.21625
-624 2 16.4855 0.841275 8.69831 -5.26956 1.43879 -3.58435
-625 1 6.14183 11.6821 8.34851 2.12045 33.7206 2.80541
-626 2 5.25373 11.5769 8.68031 -11.2997 -2.21294 6.8592
-627 2 6.41363 10.8186 8.10997 12.8023 -29.2169 -10.6172
-628 1 2.82878 8.69633 0.366162 65.7357 7.98524 25.914
-629 2 2.25196 8.1872 18.4995 -43.1364 -19.0897 -25.1642
-630 2 2.39827 9.3921 0.850531 -20.8372 5.7472 0.329713
-631 1 10.1125 10.4546 6.55694 -3.88563 -4.31924 12.8938
-632 2 10.5628 9.81084 7.11921 -1.26662 -0.776779 -0.718706
-633 2 10.7076 10.6109 5.83303 6.58413 -0.38446 -16.1853
-634 1 6.75197 15.7318 6.59922 10.1749 2.21511 -7.15796
-635 2 7.21229 16.0038 7.38721 0.121014 2.00215 12.9298
-636 2 7.17446 16.2736 5.9175 -9.12202 -3.23328 -2.5626
-637 1 6.44006 13.071 5.66115 9.01876 9.03356 -0.68679
-638 2 6.7952 13.9213 5.9766 -6.67057 -7.15315 -1.80184
-639 2 6.02558 12.6573 6.41982 -1.29087 -3.79345 3.79648
-640 1 16.7894 12.5351 9.7661 -6.01106 14.3853 23.3751
-641 2 16.9466 11.9627 9.02496 7.22561 -5.83165 -16.8213
-642 2 17.1452 13.4178 9.59292 -0.312151 -9.66884 -5.48162
-643 1 6.11103 2.94777 2.80745 -0.0522908 21.1759 -16.381
-644 2 6.20729 3.87808 2.49328 4.01665 -19.1858 15.5438
-645 2 5.82625 2.47942 2.01203 -2.73031 -5.31149 4.59086
-646 1 10.8562 3.22295 3.2592 5.83487 -6.01133 1.10343
-647 2 10.3184 3.99141 3.45824 -8.06424 0.347936 -1.44444
-648 2 10.5285 2.8344 2.43843 -2.26863 2.18612 2.83427
-ITEM: TIMESTEP
-50
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.76267 6.9614 17.9655 18.039 1.32171 0.971735
-2 2 7.88851 7.04905 18.3237 -17.7355 -1.2272 4.07533
-3 2 8.77103 6.18416 17.4071 -1.73171 -4.43635 -4.46665
-4 1 18.7148 8.30367 6.79977 -11.0979 19.7573 -45.8218
-5 2 0.340011 8.13606 5.84126 -7.49685 -0.624375 38.3142
-6 2 0.514278 7.70743 7.38333 14.5888 -19.2797 9.57425
-7 1 8.47639 18.6969 6.83361 -13.2294 -1.25401 8.78355
-8 2 9.37315 0.218195 6.58559 19.0885 2.32763 -3.91705
-9 2 7.98208 0.748711 6.39478 -2.33131 3.58411 -1.86541
-10 1 6.52812 1.78346 11.693 -34.4751 -1.18092 9.20038
-11 2 5.67737 2.21709 12.0036 34.6116 -15.9045 -8.19534
-12 2 6.27488 0.856486 11.479 2.31906 19.7771 3.09659
-13 1 7.04596 5.66579 2.40189 46.2065 -42.3734 -14.42
-14 2 6.39782 6.00892 2.95716 -37.9245 28.3982 32.5204
-15 2 6.93615 6.04049 1.54428 -8.317 15.9019 -18.5798
-16 1 16.2302 10.236 16.0835 20.9593 -16.5275 2.4245
-17 2 17.1756 10.4542 16.2372 -23.2351 0.455296 -7.02457
-18 2 15.6872 10.9657 16.3738 0.757377 12.3052 3.78761
-19 1 10.6519 14.9414 2.32488 9.23959 14.6152 1.78567
-20 2 10.6414 14.4628 3.16471 0.797937 2.29677 -5.70575
-21 2 11.1604 15.7599 2.50148 -7.89724 -14.8548 -1.26363
-22 1 17.1653 8.24769 10.628 -7.00673 -3.15457 9.83212
-23 2 16.8168 8.85992 11.2947 -1.87186 0.196375 -6.64951
-24 2 17.9222 8.68524 10.2369 7.99899 3.60318 -1.68622
-25 1 14.7266 15.9157 16.4191 -13.8739 15.1565 -8.48964
-26 2 13.7936 16.2384 16.3951 24.1732 -8.40377 0.758561
-27 2 14.8582 15.5746 17.3097 -4.06225 -5.68183 -0.795501
-28 1 12.1165 13.3951 0.497647 12.4663 -12.7582 1.83308
-29 2 11.9617 13.3954 18.1814 -7.51799 5.11576 7.21512
-30 2 11.4424 13.8646 1.00511 -0.599491 5.86198 -7.65109
-31 1 9.3022 5.46358 3.98483 37.3 9.28522 -25.3544
-32 2 8.76176 5.25183 4.70521 -26.4917 -13.7331 37.3539
-33 2 8.69012 5.59126 3.27137 -14.2398 -0.31671 -15.324
-34 1 1.75646 4.13824 11.6126 7.13571 -34.631 6.10286
-35 2 1.57168 5.01735 11.8974 -3.49495 27.0073 7.26754
-36 2 2.15491 3.66767 12.3745 -6.50879 7.63382 -13.9832
-37 1 2.03017 6.80422 8.30837 9.29028 16.8447 12.8872
-38 2 2.52076 7.32809 8.97976 -10.1379 -7.93343 -11.4013
-39 2 1.79129 5.98703 8.76166 3.66627 -1.3648 -7.3534
-40 1 5.38278 4.45139 7.96045 1.48715 2.78745 -0.615366
-41 2 5.47525 3.53905 7.69237 2.73507 -15.0654 6.73754
-42 2 4.91072 4.84535 7.233 -11.388 9.54401 -10.9371
-43 1 3.30811 2.94776 17.4802 13.944 -42.282 -21.1312
-44 2 3.9986 3.21817 16.868 2.68053 3.29728 -0.298822
-45 2 3.01647 3.72731 17.8911 -19.397 34.8415 21.3069
-46 1 7.43048 5.35311 6.10326 -4.25319 -13.0158 -27.7806
-47 2 8.09022 5.89476 6.48364 23.034 26.3027 15.5228
-48 2 6.99872 4.97144 6.84559 -15.3695 -14.0963 19.964
-49 1 9.79676 7.01231 12.0156 -14.7328 3.59156 -15.7655
-50 2 10.3705 6.43202 11.4882 -9.23999 6.31012 5.56299
-51 2 9.04301 7.2927 11.4294 23.3546 -9.34629 13.9639
-52 1 14.0089 3.6286 8.06931 13.5755 5.11429 34.4728
-53 2 14.0074 4.36435 7.46412 -2.30693 7.62473 -7.33974
-54 2 14.3705 4.00595 8.91563 -10.4749 -13.1534 -24.8623
-55 1 4.55657 17.1558 3.95973 -9.28017 -24.3455 25.7085
-56 2 5.47914 17.3407 4.055 21.0307 11.7367 -4.03215
-57 2 4.1348 17.6911 3.31263 -3.95253 16.2794 -25.0192
-58 1 16.4751 16.614 10.2504 -32.3258 -7.85569 21.4695
-59 2 15.6275 16.6356 10.7813 29.977 2.99208 -16.9651
-60 2 16.2718 15.9944 9.53771 -1.01186 4.78751 -1.5712
-61 1 1.9619 4.81867 0.319959 -10.9755 -9.70287 -18.0846
-62 2 2.61752 5.08919 0.942567 15.1261 9.15008 18.4356
-63 2 1.74644 5.61951 -0.161427 -5.07436 5.04444 -4.19633
-64 1 11.5961 13.2841 16.3358 -4.45358 14.5896 10.2849
-65 2 11.0454 12.5131 16.3954 -10.7816 -16.1685 4.94665
-66 2 12.1536 13.1064 15.5876 11.3576 1.56581 -12.6168
-67 1 10.1325 11.0245 16.8746 -17.0839 37.329 0.881875
-68 2 10.5383 10.188 16.8005 14.1256 -36.2582 -1.95739
-69 2 9.19072 10.9065 16.7053 -0.138929 -3.60954 1.11764
-70 1 11.7656 17.449 13.475 -8.50487 25.248 2.18402
-71 2 12.3632 17.1066 12.8073 4.24528 -3.45864 -2.0733
-72 2 11.8231 18.4283 13.4081 4.57434 -16.4673 0.201387
-73 1 6.41878 9.35136 12.2283 -7.50229 14.2202 21.4939
-74 2 6.8057 8.89086 11.4896 12.6266 0.651555 -6.79619
-75 2 7.09031 9.88696 12.7035 -9.91308 -10.3657 -12.0835
-76 1 16.2619 12.8358 2.69678 7.42582 31.4023 -4.83963
-77 2 17.0939 13.3284 2.51069 -14.3032 -16.3414 4.28546
-78 2 15.5824 13.5473 2.68145 7.19887 -17.4175 4.43499
-79 1 0.698809 12.6212 5.89369 35.48 3.16674 13.5988
-80 2 0.938081 12.5288 4.97754 4.92149 -4.10163 -12.4931
-81 2 18.4194 12.7439 5.90006 -39.8609 3.63618 -4.1467
-82 1 5.237 16.4363 18.426 1.65878 -0.316472 9.22308
-83 2 5.81108 15.7548 18.0954 4.21498 -13.4949 -13.2329
-84 2 5.56972 16.5656 0.670239 -4.67124 7.34541 5.05152
-85 1 0.592121 7.69947 4.15467 -58.6061 -26.6762 36.9237
-86 2 18.6393 8.0928 3.5307 -12.7545 6.31849 -14.8448
-87 2 1.4218 7.85573 3.82511 72.6481 19.3185 -25.9209
-88 1 3.11983 8.96532 6.48794 54.6199 12.7003 -22.2767
-89 2 3.76913 8.45297 6.98254 -4.7725 1.8296 2.92636
-90 2 2.27977 8.75705 6.803 -46.0396 -12.4219 19.8369
-91 1 7.29807 10.3702 16.2638 20.6686 -0.114663 -24.6428
-92 2 6.66655 10.506 15.5642 -5.16108 2.7891 -5.34334
-93 2 6.78521 10.2638 17.0451 -10.3715 -1.64006 24.8745
-94 1 11.1174 0.987619 5.00277 -7.18116 3.53088 7.25248
-95 2 11.0089 1.86145 4.60844 7.25629 1.31859 -0.585836
-96 2 10.7387 0.391071 4.35918 -2.65397 -7.99376 -8.61355
-97 1 4.35641 2.82374 13.2083 -1.43301 42.1246 -29.6721
-98 2 4.74578 3.12447 14.0221 1.91906 -0.955597 13.0676
-99 2 4.17771 1.91012 13.264 -5.21231 -41.1093 14.0839
-100 1 8.41102 10.1748 1.81577 -7.29686 12.4487 -22.3398
-101 2 8.22152 10.8552 2.46036 0.4991 6.95458 5.373
-102 2 8.69583 9.43786 2.3232 10.7851 -24.1065 14.6426
-103 1 10.4306 1.70557 15.5491 18.4702 5.47966 -9.86629
-104 2 11.3921 1.67519 15.3716 -14.7227 -5.4908 8.94093
-105 2 10.0695 2.09393 14.7416 -3.28742 -2.92827 -1.64813
-106 1 2.67775 12.9037 7.82287 3.09642 7.69249 12.8714
-107 2 3.27779 13.5956 7.51776 -0.922255 -1.64886 -5.76029
-108 2 2.01429 12.7843 7.13996 -0.0248334 -2.64481 -5.98892
-109 1 3.74038 11.6511 5.07858 19.3958 17.4162 2.05128
-110 2 3.60589 10.7736 5.39333 -4.06789 -18.6575 13.0804
-111 2 3.07486 11.8033 4.42286 -17.2397 4.77378 -8.56343
-112 1 6.72135 14.4316 16.9296 11.8603 14.2358 -0.0778856
-113 2 7.64698 14.6853 17.0511 -5.38436 -3.23295 2.03342
-114 2 6.43726 14.8986 16.1349 -2.65892 -7.20284 -3.09426
-115 1 14.1884 14.544 3.35185 -21.8252 -0.368401 10.0779
-116 2 13.5247 15.1958 3.05461 14.5314 -4.887 4.26149
-117 2 13.7567 14.0734 4.09815 10.0173 4.52685 -16.1607
-118 1 8.41325 18.11 16.0503 -13.4237 14.7481 -2.40694
-119 2 9.01353 17.4146 16.1754 14.4883 -45.0972 12.851
-120 2 9.02228 0.139466 15.7926 3.66197 31.0187 -5.55304
-121 1 4.74026 1.68368 4.91774 -8.81747 -38.2992 48.653
-122 2 3.89365 2.07173 5.09257 -16.8489 9.86366 -0.181142
-123 2 5.05165 2.08173 4.1548 23.8621 30.7653 -48.3713
-124 1 15.012 12.6397 16.4637 21.182 -20.8114 -27.7575
-125 2 14.6363 13.1316 17.1743 -19.1608 12.2632 11.0748
-126 2 14.4002 12.4571 15.7145 4.23163 12.8017 20.733
-127 1 15.7141 18.464 16.8736 -48.8091 1.63943 -48.6642
-128 2 16.4537 18.5656 17.3974 52.451 1.55627 42.8989
-129 2 15.6088 17.527 16.6934 -4.99653 -8.13868 6.26406
-130 1 1.24245 1.19714 16.5568 -3.35795 -9.15112 -9.15157
-131 2 2.06126 1.67967 16.5955 12.2536 9.19 1.95012
-132 2 0.738255 1.56007 17.2754 -9.1343 5.49748 13.2621
-133 1 18.1403 4.48045 15.9024 -8.92064 9.41796 12.6958
-134 2 18.2534 3.91822 15.1507 3.10214 -9.7063 -13.7449
-135 2 0.333051 4.53253 16.3579 6.8431 0.540548 1.72555
-136 1 12.2576 16.9773 16.1451 24.3374 26.4028 -39.8206
-137 2 11.5235 16.7559 16.6626 -39.484 -19.8089 22.2101
-138 2 11.9275 17.1263 15.229 8.36672 -7.61232 16.8746
-139 1 16.0311 2.54163 18.1267 15.2184 -17.5558 18.8253
-140 2 15.6351 3.35325 18.4083 -9.02057 20.5203 4.48377
-141 2 15.9018 2.48695 17.1953 -7.32995 1.76863 -25.4669
-142 1 6.72575 13.8191 10.1968 -9.26978 -14.9128 -14.7006
-143 2 6.45064 13.4802 11.0509 2.35225 3.79258 9.11016
-144 2 6.47529 13.1065 9.58166 7.75573 8.69288 2.20437
-145 1 10.1667 18.3423 2.73278 -21.0918 -24.4685 17.5154
-146 2 10.3808 0.422697 2.17354 8.51297 19.7321 -20.8009
-147 2 9.25877 18.0911 2.47579 12.4496 3.13566 3.08398
-148 1 3.02618 17.7182 6.12046 9.12785 6.17449 -5.85825
-149 2 2.19895 17.4959 5.67953 0.482163 3.05546 -3.6427
-150 2 3.66706 17.9189 5.4073 -11.2068 -9.39986 11.0759
-151 1 12.5962 16.8879 7.98687 8.69067 0.386489 -7.96768
-152 2 11.911 16.2378 7.93697 -12.2796 -18.2514 -9.64148
-153 2 12.3467 17.3792 8.75804 4.49939 18.0195 12.184
-154 1 14.8895 15.2713 8.19847 3.78441 6.77747 -24.1674
-155 2 14.0908 15.8092 8.10802 0.530475 -1.70182 9.59272
-156 2 15.3507 15.4528 7.3473 -4.11878 -7.96121 22.2836
-157 1 17.7044 18.2264 0.345927 53.2191 22.2557 3.1655
-158 2 18.611 17.8064 0.306571 -34.334 1.581 -6.33561
-159 2 17.9464 0.534475 0.465882 -17.8927 -21.106 -0.514669
-160 1 0.816649 10.4426 1.34739 14.8692 48.9775 -23.6448
-161 2 0.0612409 10.0129 1.68761 -29.4632 -23.0248 11.5333
-162 2 0.465717 11.2339 0.843051 15.2672 -28.7963 15.4324
-163 1 1.72991 12.2406 3.39174 -15.9976 -2.88445 -44.3457
-164 2 1.42407 11.5936 2.70825 8.45982 5.87631 22.8389
-165 2 1.72198 13.0652 2.87637 5.68226 -3.3333 12.0496
-166 1 0.611993 17.231 4.90821 -34.3512 10.3394 53.8078
-167 2 18.7649 18.0776 4.93361 14.0145 -8.94618 -14.8948
-168 2 0.320128 16.8659 5.79609 20.9887 -2.41003 -36.5782
-169 1 1.10304 0.897417 9.42158 -11.0752 -12.4205 -5.86027
-170 2 1.33193 0.471936 10.271 -7.8206 6.77035 -10.9921
-171 2 0.260273 0.49253 9.11811 18.1645 10.0729 11.6017
-172 1 16.7431 2.34345 13.2996 -3.12231 -7.25082 27.0749
-173 2 16.9139 2.55723 12.403 6.00909 8.65593 -29.5603
-174 2 16.479 1.41627 13.3001 1.0866 -1.80785 3.13205
-175 1 2.64585 15.864 12.1283 -21.2463 14.7527 -7.08654
-176 2 3.15605 15.3934 12.7599 11.6364 -10.3414 18.5671
-177 2 3.00262 15.6045 11.2815 4.79088 -2.17896 -11.8296
-178 1 16.4298 15.6598 6.07287 -23.7839 -45.9221 18.6798
-179 2 17.316 15.6562 6.39936 21.0579 5.20152 4.08476
-180 2 16.3078 16.3335 5.44341 2.1367 33.4546 -25.3893
-181 1 5.80337 5.0927 11.7988 -16.1764 10.2154 8.68093
-182 2 5.24436 5.75105 12.277 17.1169 -11.9851 -7.24057
-183 2 5.28663 4.27668 11.796 1.81497 4.13117 2.00496
-184 1 15.1635 4.86687 0.779797 10.276 15.6296 -42.8981
-185 2 15.0374 4.47718 1.61189 -4.55383 -15.7546 43.9488
-186 2 14.356 5.34586 0.597493 -2.57536 1.02491 -2.93315
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-468 2 17.1223 11.4937 6.79065 1.17945 1.22203 -15.4432
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-470 2 4.81806 17.865 11.7612 -14.4656 -7.34411 17.8618
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-479 2 9.75861 5.80832 15.0417 -6.66727 32.4051 0.0155959
-480 2 9.77461 6.83059 13.8656 0.408011 6.2359 8.07479
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-483 2 15.0846 4.9939 11.387 -3.9034 -8.13187 -14.3813
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-503 2 11.4203 0.251866 10.2671 -34.8312 14.3717 9.25421
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-525 2 5.04559 14.8362 9.90181 -11.0653 1.71965 6.05025
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-528 2 7.58548 3.05039 14.3636 5.58134 3.87352 -5.39735
-529 1 18.5311 14.6245 2.16796 -28.4168 7.73599 -0.688338
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-534 2 9.16543 3.26718 12.8794 9.24196 0.527571 1.01071
-535 1 2.93657 8.90297 13.0427 17.8365 13.1008 0.527628
-536 2 3.20967 9.8454 12.9227 -4.18066 -20.4527 0.554358
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-538 1 3.21464 8.50963 3.72772 0.0178718 14.8284 -74.1155
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-540 2 3.33657 8.62148 4.62381 5.38554 5.83243 67.2306
-541 1 5.61344 7.20035 8.58446 -2.8239 -8.19112 0.0562215
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-546 2 15.2548 1.628 1.06483 0.86569 15.045 -4.43663
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-549 2 7.70673 14.5929 1.15135 2.54266 -0.476233 4.63029
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-552 2 14.9729 1.99808 7.60632 -6.19001 12.1291 -0.330309
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-555 2 5.65544 13.3331 17.8473 1.85993 1.51979 0.712767
-556 1 15.3671 8.54929 18.1095 -8.15636 -15.968 22.0227
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-560 2 12.4859 2.4 0.260392 -4.96838 8.65649 13.1594
-561 2 12.2775 2.7013 17.4791 -3.58827 6.63097 -2.22236
-562 1 13.1993 12.6855 5.15579 5.61247 -4.39703 15.9491
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-564 2 13.2564 12.743 6.12308 -1.32671 2.90452 -5.88021
-565 1 6.08204 7.19061 0.120725 -6.90673 14.7019 -8.65455
-566 2 5.87336 8.13986 -0.0835188 5.89552 -25.7895 13.7146
-567 2 5.2676 6.79179 0.465292 5.04542 5.75855 -0.526985
-568 1 17.7014 15.9063 14.9696 22.6091 -4.25312 7.62853
-569 2 16.8618 16.3646 15.0156 -4.32677 -2.50983 -14.3551
-570 2 17.9392 15.6583 14.0532 -15.4152 10.9643 9.19951
-571 1 13.1673 0.955706 16.6058 -16.4624 13.9879 0.0318296
-572 2 14.0199 0.765403 16.9805 16.2653 -3.85138 1.37902
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-576 2 11.7328 13.9554 7.47718 -10.5059 7.23567 0.829732
-577 1 17.5629 8.52802 2.09087 -9.01192 -26.3923 -8.78708
-578 2 16.6633 8.41226 2.4486 12.6056 4.50253 0.467713
-579 2 17.6588 7.73531 1.50133 0.834193 24.7006 12.2923
-580 1 12.3809 7.87992 1.9744 6.05515 -15.9846 -5.53898
-581 2 11.7749 8.59773 2.10936 -4.35558 14.0343 4.46215
-582 2 11.9629 7.32605 1.30246 4.89043 0.565697 0.45699
-583 1 11.9793 14.6347 10.4335 18.2405 9.923 28.253
-584 2 12.2756 14.1199 9.71871 15.2703 -21.0335 -29.0838
-585 2 11.0615 14.7405 10.2767 -32.5541 7.66631 -1.56623
-586 1 6.81522 6.956 15.5295 -17.6641 -14.7432 -7.98444
-587 2 7.71149 6.86909 15.2553 24.3623 -4.30517 -12.3513
-588 2 6.87971 7.6292 16.1782 -5.40685 18.4787 21.7047
-589 1 8.03389 4.5887 13.4155 -37.171 -3.64226 -22.5123
-590 2 7.25568 4.78495 12.82 23.9185 -7.87368 18.6792
-591 2 8.43341 5.43391 13.5743 6.319 9.72574 1.79505
-592 1 13.4002 12.1853 14.3374 -4.54681 1.91445 -1.84351
-593 2 13.053 11.3082 14.1695 -1.05297 -9.08012 2.89826
-594 2 13.8525 12.4201 13.5231 2.34057 5.70396 -2.70792
-595 1 14.6576 9.49709 7.25838 9.71531 18.8932 28.1379
-596 2 15.5128 9.94191 7.46983 -15.999 -8.53149 -8.43731
-597 2 14.0596 9.76702 7.98865 8.11873 -7.0154 -18.3951
-598 1 12.7312 16.9238 3.19475 21.2814 -46.1617 -18.4213
-599 2 12.8913 17.1254 4.09275 6.71284 11.8391 31.6773
-600 2 12.0991 17.5238 2.88672 -32.0955 36.7838 -15.6883
-601 1 1.05963 7.10571 17.4007 12.4792 -13.0695 22.2141
-602 2 0.186546 7.34268 17.7101 -8.13154 -6.52047 1.59159
-603 2 1.15324 7.46505 16.5336 -1.37945 14.6986 -20.6467
-604 1 12.8789 5.0234 15.6828 -31.729 4.63914 -0.239626
-605 2 13.551 4.37036 15.6981 25.2388 -22.1242 0.0408259
-606 2 13.353 5.8465 15.7229 6.14669 17.5754 0.411177
-607 1 2.40704 3.36861 5.12193 5.52974 -41.8871 -53.5671
-608 2 1.82145 3.26591 5.8288 -30.6852 -8.64892 41.0269
-609 2 2.78115 4.20498 5.20734 26.4804 50.2953 11.9131
-610 1 8.27515 11.124 13.5771 -2.85187 11.2881 -70.0801
-611 2 8.37295 10.8581 14.431 -1.92558 -15.2628 85.0569
-612 2 8.99363 10.6344 13.1748 6.72692 3.2721 -14.9
-613 1 12.918 1.48119 13.2724 -5.46048 -28.9446 23.2516
-614 2 13.637 1.39783 12.6661 14.6279 -0.945194 -20.1211
-615 2 12.6406 2.36931 13.1901 -10.8983 31.3672 -5.19186
-616 1 6.50945 13.6334 2.15016 9.54562 -3.73103 -23.7728
-617 2 5.85792 13.9589 2.75542 -11.9505 6.96003 17.098
-618 2 7.07728 13.0286 2.63475 0.813075 1.46302 3.43305
-619 1 15.9192 6.52891 12.704 16.1802 17.7634 -8.70325
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-621 2 16.4304 6.67694 13.5293 -11.6709 -4.5663 -12.9766
-622 1 16.8012 0.7168 9.58424 5.37965 28.6432 5.104
-623 2 16.9134 18.4317 9.69441 -4.13374 -28.9785 4.85106
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-629 2 2.1872 8.20684 18.5458 -21.47 -27.2684 -27.7438
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-636 2 7.28529 16.1142 5.89948 -1.84538 11.4125 4.1387
-637 1 6.44197 13.0281 5.69829 11.2984 8.90971 -1.05733
-638 2 6.79679 13.8886 5.97631 -5.91305 -5.55439 0.155281
-639 2 6.12445 12.6032 6.49753 -3.74834 -3.51916 3.00547
-640 1 16.7803 12.5246 9.7433 1.48678 16.9805 10.4147
-641 2 16.9869 12.0132 8.97443 1.49858 -19.0548 -12.8116
-642 2 17.3026 13.3224 9.61445 -4.02823 0.499055 5.20393
-643 1 6.14077 2.94238 2.79674 5.90568 12.9134 -1.15866
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-645 2 5.77601 2.45475 2.03942 1.6023 9.98348 0.439644
-646 1 10.8329 3.18005 3.24633 -5.48645 -3.34604 -3.46544
-647 2 10.1887 3.87164 3.40992 -1.49044 3.74393 4.82403
-648 2 10.5052 2.73309 2.45537 3.4248 -0.0323397 2.60803
-ITEM: TIMESTEP
-60
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.78901 6.89398 17.9776 -3.5234 1.93788 3.89787
-2 2 7.91305 7.05712 18.3419 -1.4277 0.241332 2.63834
-3 2 8.67661 6.15674 17.3832 1.3639 -6.15529 -7.04239
-4 1 18.7561 8.31771 6.77309 10.5748 -7.50476 -33.4266
-5 2 0.457617 7.9886 5.89382 -17.7288 16.9324 23.762
-6 2 0.568724 7.76979 7.40723 1.86737 -7.24646 12.6232
-7 1 8.51532 18.7703 6.84705 0.662358 -5.68449 9.56329
-8 2 9.4329 0.211311 6.58737 4.53489 1.21926 -2.36791
-9 2 8.05203 0.803554 6.35578 -1.87482 6.91549 -4.54998
-10 1 6.50103 1.76445 11.707 -23.9337 -6.76257 7.94266
-11 2 5.68898 2.17855 12.0897 23.4576 -7.00878 -10.5629
-12 2 6.21872 0.874053 11.3985 3.54415 20.4784 6.13886
-13 1 7.00577 5.62696 2.40487 20.8008 -18.6778 -13.9491
-14 2 6.3381 5.93149 2.99593 -12.7158 11.2498 18.9927
-15 2 6.96044 6.19487 1.63998 -3.33571 5.44078 -9.1088
-16 1 16.2317 10.2379 16.0906 -2.65398 7.02849 4.45196
-17 2 17.1094 10.623 16.0697 3.52116 -7.47169 -6.62031
-18 2 15.6835 10.996 16.3292 -1.12895 -7.31017 -0.603728
-19 1 10.664 14.9341 2.30567 13.0251 3.56406 6.3158
-20 2 10.7336 14.2976 3.03428 -5.34804 6.23285 -3.50086
-21 2 11.2229 15.6743 2.58509 -4.07292 -1.48419 -0.585019
-22 1 17.1728 8.23947 10.7128 -1.64499 -1.99855 0.608593
-23 2 16.6728 8.84067 11.2819 0.316783 0.889357 -0.63917
-24 2 17.9322 8.74349 10.3965 1.71935 0.329185 -1.07247
-25 1 14.697 15.9473 16.4368 -13.7705 -0.197196 -7.11694
-26 2 13.7879 16.279 16.3001 13.6207 -4.8592 3.02749
-27 2 14.6438 15.4158 17.2461 5.07545 7.5417 -4.99128
-28 1 12.1134 13.367 0.528093 -6.39608 9.01831 -4.72995
-29 2 11.8173 13.4954 18.2644 6.74141 -8.66363 -5.87361
-30 2 11.5587 13.987 1.01769 3.38254 -3.71164 8.60635
-31 1 9.30318 5.47999 3.94883 35.8178 1.45581 -2.5285
-32 2 8.76671 5.2044 4.67379 -16.9173 -4.15595 18.9992
-33 2 8.71572 5.58687 3.21666 -20.2172 1.55363 -14.8227
-34 1 1.70529 4.08306 11.601 -3.00308 -9.11056 -2.97947
-35 2 1.52513 4.97184 11.9147 2.37337 9.05749 0.600173
-36 2 2.22567 3.63839 12.2786 -1.82607 -0.283286 1.9059
-37 1 2.04499 6.82744 8.26893 9.18028 14.0429 7.96475
-38 2 2.5896 7.29904 8.93262 -11.3816 -6.25496 -6.31442
-39 2 1.81536 5.98181 8.67357 4.33854 0.450625 -3.71013
-40 1 5.3656 4.4774 7.93824 1.44041 9.72132 7.59831
-41 2 5.44269 3.52851 7.84762 -1.19648 -12.0175 -6.62376
-42 2 4.92598 4.83778 7.16432 -9.0894 -3.97332 -7.9273
-43 1 3.32251 2.9413 17.4443 0.538374 -34.3486 -6.77872
-44 2 3.98642 3.24962 16.8336 8.9197 7.73227 -3.39959
-45 2 3.04976 3.68399 17.9526 -12.2781 23.4468 13.5982
-46 1 7.437 5.38423 6.13063 5.01567 -0.272219 -26.6536
-47 2 7.97737 5.94965 6.66546 10.8347 10.076 12.8667
-48 2 6.99068 4.78917 6.71033 -9.3836 -11.0864 17.8628
-49 1 9.80479 7.01238 12.0379 -9.46641 4.39554 -21.4508
-50 2 10.3276 6.40912 11.4906 -4.30802 3.34771 7.14548
-51 2 9.13044 7.38666 11.4225 10.4612 -8.54147 15.485
-52 1 14.0024 3.65677 8.07153 1.90613 10.1899 13.6881
-53 2 13.9361 4.48059 7.56554 -1.4656 -7.0627 2.39316
-54 2 14.1946 3.93561 8.9889 0.417494 -3.38136 -15.0381
-55 1 4.51888 17.1453 3.95588 7.87944 -4.67708 3.20643
-56 2 5.41436 17.4585 3.90856 16.3959 1.38908 8.05638
-57 2 4.13204 17.4705 3.15493 -16.1768 7.51082 -11.5461
-58 1 16.4506 16.6012 10.3314 -28.9812 -6.12917 4.01051
-59 2 15.5905 16.5574 10.8183 20.4446 2.48532 -11.9951
-60 2 16.2667 16.1387 9.49338 0.364513 2.67256 9.91326
-61 1 1.97065 4.79938 0.260671 -8.10245 -17.5737 -13.0373
-62 2 2.41281 5.12274 1.03667 10.218 10.6244 9.40508
-63 2 1.8267 5.54768 -0.321227 -3.59337 9.6389 -0.147197
-64 1 11.5035 13.2586 16.3577 -0.713967 20.2415 12.8794
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-594 2 13.789 12.4346 13.5154 0.839467 -1.50598 -4.68274
-595 1 14.6037 9.51924 7.26293 11.3016 8.32374 8.02904
-596 2 15.4883 9.92697 7.3747 -13.533 -2.89904 3.77438
-597 2 14.03 9.85877 7.96896 6.22863 -2.20078 -8.30261
-598 1 12.724 16.8794 3.24165 4.36843 -29.0517 -11.6906
-599 2 12.9143 17.2056 4.10583 4.58985 8.72699 22.0136
-600 2 12.2764 17.5776 2.79705 -13.1015 20.2627 -13.4405
-601 1 1.027 7.08618 17.3856 17.8688 -9.35062 9.83545
-602 2 0.150845 7.20834 17.7372 -11.0357 -5.72224 6.2597
-603 2 1.04228 7.56687 16.5674 -0.430665 10.2682 -15.3686
-604 1 12.9047 4.96423 15.6783 -31.9319 9.90183 -0.420667
-605 2 13.6101 4.38571 15.8945 27.3027 -16.194 0.870052
-606 2 13.2534 5.85423 15.7473 6.89498 8.57473 1.28829
-607 1 2.36359 3.37095 5.13131 13.5367 -21.0772 -51.8355
-608 2 1.78827 3.18983 5.83511 -26.0337 -9.2034 36.1161
-609 2 2.76982 4.19309 5.31063 16.9607 33.0577 11.3338
-610 1 8.25673 11.0457 13.6214 -29.0742 18.4766 -42.051
-611 2 8.3505 10.9269 14.5387 12.3752 -9.07103 37.7912
-612 2 9.04494 10.7715 13.1556 11.3248 -9.59576 5.23465
-613 1 12.933 1.51857 13.2538 -7.42773 -10.5209 16.1392
-614 2 13.555 1.47666 12.536 9.8649 3.44918 -12.9241
-615 2 12.6435 2.43109 13.2999 -2.22529 4.34734 -4.74481
-616 1 6.5593 13.6321 2.14465 -6.91915 6.53865 -12.6846
-617 2 5.89828 13.9136 2.78341 -2.94652 3.12599 2.20918
-618 2 7.14809 13.061 2.63026 6.2374 -5.23981 3.14213
-619 1 15.8933 6.50668 12.6624 16.2584 4.45316 -6.00807
-620 2 16.3963 7.03445 12.007 -8.38894 -8.88658 12.5353
-621 2 16.4415 6.50555 13.4748 -12.028 3.27562 -10.9527
-622 1 16.7983 0.717045 9.56947 3.68169 11.9749 4.12436
-623 2 16.6133 18.4601 9.81273 2.15246 -18.3954 6.85595
-624 2 16.3759 0.833391 8.71872 -3.66349 3.7587 -11.8412
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-626 2 5.40727 11.3941 8.82366 -25.1595 -10.6153 12.4164
-627 2 6.54205 10.8782 7.99323 17.2725 -41.4748 -11.5815
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-629 2 2.27105 8.19016 18.4013 -14.5977 -1.17978 -6.66412
-630 2 2.29881 9.42159 0.72289 -11.078 1.63045 0.198871
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-633 2 10.434 10.3774 5.69507 4.10481 0.747976 -4.90006
-634 1 6.80466 15.7541 6.67201 6.06476 3.31695 -2.74514
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-637 1 6.45958 12.986 5.74076 6.97467 7.4921 0.177054
-638 2 6.67553 13.8767 6.05203 0.11849 -2.56514 -0.0944634
-639 2 6.15828 12.5051 6.51647 -3.32664 -1.56183 1.61673
-640 1 16.774 12.5213 9.71798 -12.6143 2.89661 19.2402
-641 2 17.0082 11.8947 9.03708 5.67192 -3.35034 -8.73073
-642 2 17.3962 13.2453 9.69208 4.02202 2.48097 -6.52464
-643 1 6.17384 2.92225 2.79448 3.9775 16.0199 -22.3947
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-645 2 5.69703 2.59738 2.01124 2.48224 -4.95439 10.1002
-646 1 10.7977 3.13994 3.23713 3.9771 -4.26255 2.57443
-647 2 10.0782 3.73781 3.45741 -0.0760182 2.97522 -1.01161
-648 2 10.5069 2.61778 2.47973 -3.48459 4.35709 1.40724
-ITEM: TIMESTEP
-70
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.80152 6.81783 17.9876 -13.1435 8.65537 6.0931
-2 2 7.93927 7.0215 18.3978 9.39494 -6.73756 -6.11522
-3 2 8.64173 6.15327 17.319 -1.79792 -4.8767 -3.2487
-4 1 0.159104 8.33212 6.75565 -1.75886 1.86255 -0.283403
-5 2 0.400553 7.98898 5.87058 -1.56937 3.6046 13.6337
-6 2 0.532733 7.75931 7.44677 0.588181 -1.3305 -10.9259
-7 1 8.56014 0.2064 6.86713 15.1827 -2.1442 1.30375
-8 2 9.48839 0.201881 6.58247 -8.47619 -0.963055 4.35965
-9 2 8.1657 0.891093 6.32874 -5.18544 5.82437 -2.7504
-10 1 6.48158 1.74839 11.7303 -5.73112 -6.99234 -4.49671
-11 2 5.77966 2.25139 12.1582 1.03612 1.63173 -0.79005
-12 2 6.04661 0.9684 11.3341 5.10627 10.6526 7.94811
-13 1 6.96595 5.58057 2.38836 1.68885 13.6464 8.05547
-14 2 6.50498 5.94206 3.17078 2.94101 -7.34901 -12.8293
-15 2 6.93975 6.29059 1.72807 -1.07971 -9.74986 0.444847
-16 1 16.2371 10.2379 16.1019 -30.9876 -7.62323 7.88585
-17 2 17.0175 10.5802 15.7054 20.7335 11.057 -7.58035
-18 2 15.6477 10.9912 16.2983 15.508 -10.4523 -2.02188
-19 1 10.7008 14.9379 2.28795 4.31472 -8.51672 3.50984
-20 2 10.6635 14.2367 2.95607 -1.08681 7.31624 0.965
-21 2 11.2207 15.6296 2.69467 3.48557 9.19098 3.66151
-22 1 17.1795 8.23023 10.7992 8.53416 -1.59534 -8.67541
-23 2 16.5643 8.83199 11.2261 -1.39923 4.26423 7.56567
-24 2 17.9421 8.77596 10.5426 -4.34729 -3.75626 -0.741474
-25 1 14.6688 15.978 16.4285 2.33326 -11.9168 -2.20454
-26 2 13.7825 16.2968 16.2522 -6.84331 1.16869 1.85073
-27 2 14.5784 15.3806 17.1932 6.40998 12.5602 -6.81985
-28 1 12.1084 13.347 0.550082 18.7888 -12.4001 5.31554
-29 2 11.808 13.4241 18.2861 -6.00468 7.05887 -5.4437
-30 2 11.724 14.0175 1.12482 -9.88619 2.03399 -6.75529
-31 1 9.30709 5.48775 3.90966 3.41698 -5.29876 17.2174
-32 2 8.77877 5.25688 4.68667 5.61339 2.83044 3.00189
-33 2 8.64592 5.55872 3.2299 -8.10772 2.16644 -16.0449
-34 1 1.64595 4.02425 11.592 -10.9656 22.1289 -13.9701
-35 2 1.60629 4.97108 11.8395 -0.824037 -11.4025 -3.90562
-36 2 2.20491 3.59841 12.2231 10.5337 -11.1868 16.6964
-37 1 2.06621 6.87149 8.22737 1.24172 3.77126 1.52806
-38 2 2.50304 7.30143 8.97949 -2.75541 -3.2118 -2.64013
-39 2 1.97282 5.93715 8.45613 -0.171499 4.52155 4.26063
-40 1 5.3374 4.4954 7.902 -9.99384 -2.48662 -4.40208
-41 2 5.3873 3.53885 7.92862 5.32096 -10.0353 0.506932
-42 2 4.78906 4.68538 7.13029 -0.632429 8.18831 0.496784
-43 1 3.33945 2.92164 17.4119 -9.04777 -8.0172 12.2496
-44 2 4.01569 3.37904 16.9228 10.8208 5.2633 -7.4392
-45 2 2.90871 3.59334 17.9575 0.609467 0.189965 -2.29637
-46 1 7.45919 5.40741 6.16401 6.01334 0.147035 -1.33637
-47 2 7.84933 5.9815 6.83711 3.51741 -4.84398 -5.3698
-48 2 7.00259 4.70355 6.63733 -2.11297 5.93299 1.70682
-49 1 9.81228 7.01862 12.0561 -1.06857 0.870105 -3.24483
-50 2 10.2542 6.3375 11.5392 -2.78202 1.90065 -0.0845581
-51 2 9.1292 7.39963 11.4807 2.35361 -4.5728 1.86322
-52 1 13.9947 3.68643 8.08173 -5.65395 18.5094 -17.1015
-53 2 13.7843 4.54079 7.64233 1.50666 -18.9 8.64197
-54 2 14.1479 3.8993 9.00085 4.5059 2.7709 6.99075
-55 1 4.5073 17.1442 3.93435 4.48768 -12.0008 8.39889
-56 2 5.39081 17.5321 3.92633 -2.26089 2.72179 -5.35255
-57 2 4.01543 17.3459 3.13072 5.98217 13.0117 -0.399635
-58 1 16.4079 16.585 10.4121 -12.3499 -1.91652 -12.9082
-59 2 15.5551 16.5364 10.8674 2.44262 -0.34105 -1.56006
-60 2 16.2254 16.2298 9.51738 1.66683 0.349555 15.5208
-61 1 1.97926 4.78245 0.194184 -7.72676 6.8376 3.32149
-62 2 2.28164 5.2243 0.992573 8.53964 -6.59001 3.21257
-63 2 1.76914 5.52567 18.27 -2.63275 2.53007 -9.16672
-64 1 11.4134 13.2491 16.3873 0.68902 5.27402 2.7566
-65 2 10.9787 12.3908 16.4988 0.445492 6.36744 -3.52589
-66 2 11.9797 13.161 15.6117 0.593117 -3.37138 0.847423
-67 1 10.1151 10.9818 16.8138 12.4788 0.931853 3.10073
-68 2 10.558 10.1255 16.7937 -4.12284 -0.882862 -0.541555
-69 2 9.18349 10.8105 16.7424 -13.6774 -3.43657 -1.9902
-70 1 11.7994 17.4667 13.4795 12.7765 -4.5476 -2.07039
-71 2 12.3346 16.8373 12.9682 -4.67996 5.77396 2.18605
-72 2 12.2169 18.3179 13.2967 -7.11407 5.85224 3.16387
-73 1 6.41771 9.40938 12.2612 -1.11473 -8.0868 -15.4525
-74 2 7.03744 9.07449 11.5759 -13.2083 9.2101 17.4474
-75 2 6.9295 9.8935 12.9066 11.874 3.71682 2.38348
-76 1 16.2958 12.8923 2.71536 -7.68956 9.05075 5.11912
-77 2 17.1057 13.405 2.60095 0.726983 -7.0699 -1.53932
-78 2 15.5966 13.5689 2.77432 5.93986 -8.84533 -0.161974
-79 1 0.748159 12.7086 5.88144 -10.9756 -4.32923 1.80334
-80 2 1.126 12.5118 5.01571 -4.75041 4.90571 -2.30818
-81 2 18.4243 12.6438 5.75836 11.281 1.67442 1.09101
-82 1 5.27578 16.4085 18.412 4.21131 -11.5608 4.53747
-83 2 5.56823 15.5611 18.0525 -2.79743 5.31701 -3.02359
-84 2 5.61546 16.4141 0.666595 -0.372752 7.00853 0.303479
-85 1 0.645783 7.7249 4.17395 -22.5174 -18.1833 12.2453
-86 2 0.0406635 8.03244 3.50183 -6.8254 3.26088 -7.40309
-87 2 1.47404 8.07846 3.91568 30.354 9.58108 -9.75695
-88 1 3.15689 8.99663 6.46784 -29.6014 22.5811 -11.1032
-89 2 3.73467 8.6187 7.10087 15.4493 -13.4368 20.8179
-90 2 2.24881 8.95158 6.82736 13.2955 -4.68481 -5.71698
-91 1 7.31562 10.4015 16.2316 3.59442 1.76188 5.73087
-92 2 6.55849 10.6763 15.7162 -1.33577 1.2968 -0.922241
-93 2 7.0153 10.388 17.1537 0.717273 -3.98644 -9.35278
-94 1 11.0545 0.930228 4.99952 5.57476 -3.06583 5.10436
-95 2 11.2493 1.80197 4.63341 -8.70362 -0.159614 -5.22362
-96 2 10.8601 0.352804 4.24475 -0.891787 5.80331 3.4075
-97 1 4.31226 2.88036 13.174 -5.147 13.5187 -3.07305
-98 2 4.38813 3.36721 14.0053 4.89736 -4.04185 -0.502489
-99 2 4.16611 1.96327 13.4122 -1.31506 -9.67947 3.52696
-100 1 8.44169 10.2311 1.79631 7.56357 -11.9838 -1.9735
-101 2 8.31668 10.8926 2.47474 -4.45102 7.488 6.50539
-102 2 8.68604 9.43265 2.286 -2.4935 0.872154 -3.30188
-103 1 10.3613 1.71229 15.5051 2.98347 -4.15867 -5.41234
-104 2 11.2858 1.47948 15.6006 4.17674 0.252173 3.54686
-105 2 10.224 1.77346 14.5485 -4.83776 4.02156 4.39256
-106 1 2.62824 12.9587 7.89058 0.896502 -11.3927 -2.22701
-107 2 3.24219 13.4607 7.34422 -0.123332 4.88452 0.659902
-108 2 1.95928 12.6032 7.2874 1.64097 5.4786 -0.796639
-109 1 3.80872 11.636 4.95037 -11.7682 3.18495 22.2339
-110 2 3.64598 10.9456 5.61445 0.836076 6.10931 -6.44063
-111 2 2.95096 11.8687 4.56439 8.15456 -6.07271 -3.548
-112 1 6.68955 14.4669 16.969 -3.81156 3.78561 -6.36768
-113 2 7.31157 15.1356 17.2607 6.01474 -1.04117 -0.64393
-114 2 6.3928 14.7335 16.0851 0.840242 -1.58899 4.15547
-115 1 14.2051 14.5083 3.2908 -7.03725 6.3674 -0.58292
-116 2 13.7783 15.3639 3.15563 1.95336 -1.87129 -0.261548
-117 2 13.7683 14.1355 4.06228 2.52608 -4.66484 0.961916
-118 1 8.56009 18.0702 16.0712 3.20396 -8.67406 4.91505
-119 2 9.14753 17.3445 16.2475 -6.34669 -24.466 3.58587
-120 2 9.1857 0.126611 16.1642 1.87484 33.3672 -8.78222
-121 1 4.70115 1.72624 4.89274 27.4793 -6.96303 -5.48355
-122 2 3.95894 2.26041 5.13304 -17.2548 11.1403 -0.356707
-123 2 5.27782 2.26423 4.3214 -9.62564 -3.87491 4.20048
-124 1 15.0192 12.5587 16.5123 21.7041 14.8698 31.7439
-125 2 14.5985 12.983 17.2917 0.468388 -8.58398 -21.4185
-126 2 14.4797 12.5149 15.7347 -25.1252 4.80555 -9.98379
-127 1 15.7034 18.4851 16.8595 11.2428 14.4774 5.40242
-128 2 16.3726 18.3616 17.5507 -1.30019 6.81093 -3.04699
-129 2 15.2229 17.666 16.8625 -3.30988 -17.6635 -4.60623
-130 1 1.33118 1.27529 16.6047 -9.4861 0.393225 2.74141
-131 2 2.17004 1.71925 16.7831 -4.45817 3.09534 0.768406
-132 2 0.687638 1.66877 17.2201 8.28198 -2.79213 -3.95818
-133 1 18.1871 4.40384 15.9188 -4.2246 -5.6904 -13.4727
-134 2 18.0103 3.84369 15.1415 2.73285 7.2293 11.0268
-135 2 0.486098 4.58175 15.924 0.765927 0.250404 0.0527718
-136 1 12.1931 17.0307 16.1573 -7.03075 -8.39993 15.6705
-137 2 11.4402 16.4961 16.4862 10.3932 12.5123 -4.95214
-138 2 12.1197 17.0939 15.2076 -10.1529 0.179256 -12.7611
-139 1 16.106 2.59107 18.2096 -1.1157 3.6739 1.58184
-140 2 15.8464 3.51014 18.3379 -6.23469 -2.00336 3.76026
-141 2 15.8431 2.36085 17.3192 0.233798 0.882779 -7.24243
-142 1 6.71273 13.8002 10.1277 -4.97427 -8.24119 9.58999
-143 2 6.56779 13.4217 11.0085 1.93353 6.26249 -2.22943
-144 2 6.54815 13.0587 9.53715 2.49444 0.869035 -6.59786
-145 1 10.1873 18.4315 2.70955 18.3562 4.9239 2.5593
-146 2 10.5434 0.318979 1.97838 -6.6136 -2.73616 6.22508
-147 2 9.38189 18.0459 2.39836 -17.7025 -5.54205 -6.95436
-148 1 3.04496 17.7072 6.14474 -26.0897 -13.5421 -17.7616
-149 2 2.15406 17.5302 5.73662 26.1077 6.8467 16.2169
-150 2 3.64192 17.5514 5.40101 1.03601 7.77362 4.67988
-151 1 12.6273 16.8318 7.93854 -11.3452 0.662957 5.12661
-152 2 11.8845 16.2201 7.89678 1.40738 -6.80959 -10.3945
-153 2 12.3926 17.3902 8.68441 7.00662 7.84172 2.34647
-154 1 14.8855 15.2416 8.18261 -13.4645 13.8861 12.0711
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-156 2 15.2561 15.6092 7.37576 4.4997 -5.95581 -2.20609
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-158 2 18.5551 17.7341 -0.0636659 -20.2187 -0.580139 11.9305
-159 2 18.2144 0.43747 0.484185 -10.4644 5.54896 5.21224
-160 1 0.772309 10.5133 1.37975 -10.1333 -30.1062 6.79594
-161 2 0.0813059 9.81759 1.5081 15.2254 18.695 2.54909
-162 2 0.385285 11.1613 0.797203 -0.976125 9.32481 -5.57513
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-164 2 1.54035 11.6193 2.6706 -4.1225 -6.27654 2.3776
-165 2 2.05243 13.0385 2.81809 -2.70385 -1.96831 6.56166
-166 1 0.659925 17.2426 4.96586 -18.1386 9.04401 18.0738
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-168 2 0.324647 16.6226 5.62628 12.0605 -8.44774 -8.6881
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-173 2 16.88 2.58008 12.3859 -1.48994 0.98841 16.7513
-174 2 16.5792 1.4154 13.3346 -5.94985 -15.1034 2.43107
-175 1 2.68711 15.9094 12.0537 -2.04437 -0.129745 31.1177
-176 2 3.02052 15.4906 12.8711 -6.40464 9.26827 -14.3072
-177 2 3.17282 15.5129 11.3342 0.535683 -2.02659 -8.3952
-178 1 16.4208 15.6182 6.1352 -21.1289 -3.6799 -9.5135
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-180 2 16.3537 16.3493 5.49765 5.76519 -7.13598 7.22522
-181 1 5.79664 5.13529 11.8088 -4.38676 10.3557 2.90642
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-187 1 16.3977 16.3968 1.96949 3.68196 12.8197 -24.7966
-188 2 15.8359 16.7471 2.65913 3.23547 3.93446 11.4731
-189 2 16.7724 17.1777 1.4991 -6.44753 -16.1278 10.1249
-190 1 0.213933 4.82135 3.88253 -26.808 7.93653 -12.3623
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-193 1 2.96019 15.0595 15.1256 -5.74802 5.98414 7.79678
-194 2 2.74143 14.6748 15.982 5.94976 -7.2483 0.528018
-195 2 2.64636 15.9627 15.2549 -2.4967 2.40481 -11.2251
-196 1 1.11613 14.6445 9.47707 24.3082 -3.71628 -27.1602
-197 2 1.83443 14.0608 9.11052 -24.4018 17.7336 11.9542
-198 2 0.662892 14.1245 10.1216 -3.75634 -10.5151 15.6601
-199 1 13.5123 16.5361 11.5209 14.3415 8.92342 18.194
-200 2 13.0624 17.3115 11.1648 -0.833334 -0.722864 -7.66511
-201 2 12.9752 15.7809 11.2867 -3.03575 -6.70349 -11.2125
-202 1 4.68996 1.46706 0.718872 11.9134 2.33738 12.4928
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-468 2 16.8515 11.3839 6.80089 6.08197 4.8342 -8.48749
-469 1 5.2937 18.1227 10.8823 3.58086 -4.72457 -4.80722
-470 2 4.89277 17.7527 11.67 -2.28546 -3.10604 1.32943
-471 2 4.67512 17.9479 10.167 -5.31481 4.288 -3.34371
-472 1 7.59808 17.4966 1.71058 0.398559 1.64094 13.9409
-473 2 7.8828 16.705 1.25288 5.11743 -4.18927 -7.63945
-474 2 7.62118 18.2252 1.08608 -3.03358 1.0728 -8.8916
-475 1 1.91712 12.8862 13.5909 8.98798 9.32187 -3.03347
-476 2 1.48166 12.3531 14.2581 -2.09819 -2.06604 3.51643
-477 2 2.30811 13.6552 14.041 -7.16378 -5.11315 -1.13098
-478 1 9.42828 6.75322 14.7826 20.1915 -11.5504 -11.1057
-479 2 9.8277 5.94835 15.1588 -6.88663 6.02054 3.69259
-480 2 9.80073 6.79406 13.8821 -8.1098 8.28496 9.35183
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-482 2 16.2313 4.08269 10.6128 -5.94582 -2.20316 7.08238
-483 2 15.3124 5.02999 11.3646 -3.5924 -3.42311 1.83328
-484 1 11.2927 6.22318 0.123361 12.5475 12.622 0.859144
-485 2 11.5233 5.29113 18.7512 -7.74436 -5.44097 -5.24926
-486 2 10.3808 6.34995 18.4806 -0.327163 -9.85792 5.03233
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-488 2 18.105 11.7915 14.2257 -13.2839 12.4126 -20.1368
-489 2 18.4564 12.0929 15.6514 -4.79118 8.10765 5.85542
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-492 2 7.94615 9.16913 7.19167 13.4366 -2.83724 0.374421
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-499 1 17.7173 3.18772 10.7866 10.4448 7.42964 -1.18609
-500 2 18.6422 3.37989 10.9855 -1.52891 3.674 4.44234
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-519 2 8.15954 12.512 7.86156 14.5216 4.72308 9.92056
-520 1 1.18275 1.7303 2.88012 3.13258 6.74516 -6.07855
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-523 1 4.11863 15.0886 9.98721 11.0177 -1.77256 -13.134
-524 2 4.02022 15.2012 9.03136 -3.58336 0.815549 3.23991
-525 2 5.04995 14.8741 10.1041 0.462863 -2.8957 0.615957
-526 1 7.38268 2.21023 14.7219 2.37064 11.9314 4.06902
-527 2 7.04717 1.62795 14.04 0.302375 -0.796384 -5.36483
-528 2 7.78873 2.97247 14.2654 -8.69617 -12.215 6.09363
-529 1 18.4343 14.5687 2.16054 8.35658 -0.618946 0.782777
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-533 2 10.0412 2.17732 12.096 -1.38389 3.39971 12.264
-534 2 9.25575 3.30628 12.7713 -2.15732 -0.406341 3.704
-535 1 2.9831 8.88024 13.0189 0.952466 11.8173 -3.08609
-536 2 3.31938 9.77893 12.8076 -5.04245 -14.2298 4.61688
-537 2 3.71596 8.41411 13.4449 -4.1112 -0.429279 -5.2011
-538 1 3.20203 8.5912 3.76846 -11.4045 -12.6583 26.9753
-539 2 3.76961 9.22975 3.3591 6.50161 14.1888 -13.0281
-540 2 3.15464 8.85629 4.71231 4.40411 -9.17072 -19.7321
-541 1 5.64764 7.22249 8.60582 -2.45044 -0.628932 2.27153
-542 2 5.55364 6.27099 8.49955 3.15339 -1.29251 -2.67256
-543 2 4.90409 7.47651 9.17344 9.24373 2.45699 -1.73114
-544 1 14.907 1.53023 1.85078 -7.37767 -15.1485 8.29721
-545 2 14.668 2.24872 2.45072 11.5035 7.56218 -5.89301
-546 2 15.6059 1.77377 1.2289 -9.91057 9.46649 1.95684
-547 1 8.55561 15.0845 0.759561 -2.78586 4.97755 1.3099
-548 2 9.2232 15.1059 1.46635 -5.75771 -3.12613 -8.68727
-549 2 7.79979 14.5909 1.11068 3.03755 -1.08449 1.22088
-550 1 15.5064 1.39564 7.20176 -2.04619 -6.07348 -4.735
-551 2 14.846 0.870461 6.73047 4.3658 -0.949999 1.00211
-552 2 15.0733 2.23713 7.35024 -3.19526 7.79987 5.63196
-553 1 4.99693 12.9582 18.4618 -8.43591 -3.95032 12.7964
-554 2 5.427 12.9558 0.691187 -3.21166 1.68806 -6.66553
-555 2 5.5701 13.4759 17.8974 6.4766 -1.03013 -3.5001
-556 1 15.3823 8.61159 18.0651 4.42877 2.22092 -6.07372
-557 2 15.8154 9.23321 17.4587 -2.51695 -7.00562 1.90652
-558 2 15.1591 9.14089 0.186524 -1.03798 5.78876 7.10622
-559 1 12.0334 3.10844 18.3299 11.3082 -20.8993 7.10454
-560 2 12.3341 2.61645 0.471712 -7.66483 12.171 -5.21514
-561 2 12.3614 2.54753 17.6085 -4.58122 9.25845 0.807451
-562 1 13.192 12.7001 5.16537 5.21593 -6.7049 -2.26257
-563 2 13.6127 11.9331 4.74049 -3.39065 6.67562 5.25333
-564 2 13.2679 12.5364 6.11315 0.126366 6.17512 0.133491
-565 1 6.11282 7.21918 0.158665 1.88014 -14.5403 11.0752
-566 2 6.12514 8.17662 18.815 -2.86446 -0.617519 -0.818148
-567 2 5.41227 6.95692 0.781338 0.907384 -1.18964 -10.3034
-568 1 17.7111 15.8907 14.9544 -3.82577 1.28333 3.96962
-569 2 16.7386 15.9987 14.9233 18.3395 -0.0507343 -6.61585
-570 2 18.0408 15.7242 14.0577 -12.1828 1.42979 -0.226855
-571 1 13.1366 0.926204 16.6604 -4.9212 9.87611 -1.92759
-572 2 14.096 0.89187 16.7156 4.29984 -5.34206 5.94224
-573 2 12.8563 0.0335376 16.4436 -2.56348 -3.63873 3.02874
-574 1 10.9184 14.5253 7.38829 1.38398 -2.03118 7.00079
-575 2 10.1136 14.2278 7.85844 13.304 -1.52714 -8.95405
-576 2 11.6006 13.8396 7.51991 -9.17062 7.88742 -1.04716
-577 1 17.6363 8.46247 2.12178 -2.04395 4.31685 9.18728
-578 2 16.787 8.41765 2.58806 4.70486 1.56362 -5.63911
-579 2 17.6123 7.75928 1.47082 0.631216 -3.65047 -4.17578
-580 1 12.4375 7.79355 2.00637 -2.34281 23.5579 2.73553
-581 2 11.9501 8.63365 1.95534 8.51098 -6.49732 1.55884
-582 2 12.0343 7.24559 1.33225 -2.11395 -7.52965 -2.88654
-583 1 12.0451 14.5968 10.4885 2.58602 -10.5702 -25.2135
-584 2 12.3016 14.3716 9.56719 -0.183055 2.34539 21.1217
-585 2 11.1058 14.7694 10.4266 -10.5567 0.791778 1.58055
-586 1 6.78603 6.87835 15.4866 -3.36028 4.68136 22.1121
-587 2 7.71026 7.02894 15.2668 2.14313 -2.1467 -3.22881
-588 2 6.63472 7.41247 16.2893 -0.664868 -8.24615 -12.946
-589 1 7.99755 4.5041 13.3499 24.8278 34.1767 5.68201
-590 2 7.17338 4.66838 12.8997 -9.34484 -1.26894 -9.57598
-591 2 8.42297 5.40326 13.4231 -14.2483 -32.2403 1.51042
-592 1 13.3614 12.2059 14.3726 -2.68828 -3.01756 -2.25781
-593 2 13.124 11.2722 14.2967 -0.0467593 -0.437755 2.8377
-594 2 13.7081 12.4264 13.5024 2.10157 3.54991 -1.69903
-595 1 14.5654 9.5448 7.2719 7.4337 1.87458 1.84958
-596 2 15.4192 9.97446 7.42049 -0.421966 -1.69006 0.109976
-597 2 13.9603 9.96019 7.88547 -6.00597 1.06642 2.40823
-598 1 12.7021 16.8399 3.28406 2.1329 2.22559 -4.89416
-599 2 12.9627 17.2776 4.09814 -1.16793 0.633127 5.57798
-600 2 12.5029 17.5595 2.67417 -2.21511 -1.15635 -1.62469
-601 1 1.01088 7.06774 17.3689 20.0897 -7.47151 2.1243
-602 2 0.171968 6.83932 17.7636 -13.4375 4.7826 3.09836
-603 2 0.861358 7.69882 16.662 -3.49993 1.38105 -6.69635
-604 1 12.9265 4.90969 15.692 -1.72339 7.7777 5.20839
-605 2 13.7461 4.44088 15.8455 2.50132 -9.36464 -4.69309
-606 2 13.1831 5.83499 15.7716 0.254864 4.72294 -0.0726576
-607 1 2.3277 3.38915 5.11911 5.08689 -5.27649 -8.37414
-608 2 1.81648 3.03652 5.84872 -5.99705 -1.71944 1.12123
-609 2 2.79757 4.13118 5.49603 6.03185 12.6803 -1.33855
-610 1 8.22299 10.983 13.6596 -2.68868 6.78672 22.55
-611 2 8.37046 10.9349 14.6227 -7.71168 -0.54916 -12.6902
-612 2 9.06889 10.7219 13.2955 2.07822 -5.6604 -8.58071
-613 1 12.9566 1.54883 13.2404 -6.45532 19.0424 -4.61407
-614 2 13.4436 1.59622 12.409 4.66376 -6.5769 4.30334
-615 2 12.5511 2.44176 13.2892 3.97521 -19.3883 2.5587
-616 1 6.59697 13.6382 2.12308 -19.53 14.6785 -2.92569
-617 2 5.9569 13.9305 2.80289 7.92829 -3.31956 -9.9577
-618 2 7.23585 13.1086 2.59101 5.128 -6.56439 5.02766
-619 1 15.8657 6.47234 12.6041 4.99369 -6.06314 4.28807
-620 2 16.4551 6.98041 12.0348 -2.62867 1.80518 0.0955392
-621 2 16.3109 6.45259 13.4696 -4.62358 3.40022 -7.66147
-622 1 16.7868 0.706192 9.5524 8.10763 10.4692 12.0206
-623 2 16.4993 18.5236 9.95191 3.55616 -11.3811 -4.24312
-624 2 16.3059 0.843102 8.73445 -6.13335 -2.9453 -10.1224
-625 1 6.15553 11.6636 8.28166 8.04937 9.43191 -5.2183
-626 2 5.38812 11.3133 8.7152 -15.4132 0.789816 9.90132
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-628 1 2.80481 8.67956 0.357522 -16.6853 -5.97365 -15.2844
-629 2 2.27492 8.26466 18.2845 10.7138 4.85897 15.9492
-630 2 2.22127 9.36062 0.722932 4.52332 -2.29686 2.25001
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-633 2 10.2954 10.2785 5.66001 4.13032 2.32994 2.59513
-634 1 6.85077 15.7563 6.70738 -11.7521 -4.07497 3.77538
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-636 2 6.92978 16.3894 5.98454 6.68147 0.141382 -0.214337
-637 1 6.48958 12.9529 5.78988 1.80967 -1.32299 -1.48619
-638 2 6.5811 13.8382 6.15183 4.24501 4.33378 1.70513
-639 2 6.11675 12.413 6.49523 0.159424 2.05888 1.44919
-640 1 16.7629 12.5191 9.71336 -1.62109 -11.3708 1.97787
-641 2 17.0324 11.8284 9.09183 -7.38478 2.50021 2.06117
-642 2 17.4395 13.1763 9.61316 3.98731 12.5093 -0.628579
-643 1 6.20997 2.89816 2.77935 -0.0802363 -5.63791 0.773513
-644 2 6.61167 3.74714 2.54082 -9.15989 -2.58724 -3.98308
-645 2 5.63039 2.60429 2.05445 8.60419 4.25286 3.07741
-646 1 10.7636 3.09526 3.23748 -2.12809 -1.19847 1.63085
-647 2 10.0581 3.70038 3.49376 4.9418 2.80865 -0.749542
-648 2 10.4122 2.60071 2.48751 -0.504171 1.44253 0.108713
-ITEM: TIMESTEP
-80
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.8014 6.74321 17.9894 -25.71 0.163943 4.88408
-2 2 7.93592 6.85831 18.4426 18.3019 -2.2716 -9.29
-3 2 8.62145 6.12739 17.2721 4.06901 -0.284928 0.869098
-4 1 0.193099 8.36013 6.75275 5.74913 -14.5769 25.1987
-5 2 0.349094 8.05034 5.86501 -0.249861 0.708817 -17.2091
-6 2 0.558161 7.64099 7.32168 -7.5605 18.9357 -7.69302
-7 1 8.61156 0.29086 6.89037 18.8351 -6.84677 1.91716
-8 2 9.54524 0.192133 6.6105 -17.2936 6.40231 3.46958
-9 2 8.24205 0.986486 6.33979 -0.485036 0.67975 -2.4356
-10 1 6.46061 1.74084 11.7563 18.0716 -9.05138 -10.6926
-11 2 5.90902 2.36746 12.1907 -18.8993 15.6687 11.8916
-12 2 5.86943 1.07894 11.3852 -0.461453 -6.159 1.34784
-13 1 6.94761 5.53992 2.37529 -6.07193 26.0011 19.9509
-14 2 6.56484 5.89454 3.23997 6.76459 -12.0871 -41.8379
-15 2 6.81469 6.2225 1.67437 0.333839 -16.9501 17.8189
-16 1 16.2464 10.2212 16.095 -30.9636 -1.96085 19.7441
-17 2 16.8891 10.4896 15.4774 30.9665 9.88757 -18.0257
-18 2 15.7638 11.031 16.3423 6.62567 -11.9253 -3.68232
-19 1 10.7594 14.9468 2.28506 -10.192 -15.3258 -5.27915
-20 2 10.552 14.3194 2.98639 5.50444 -0.296801 2.35986
-21 2 11.1642 15.6696 2.7411 11.3222 17.7739 6.10774
-22 1 17.1862 8.22111 10.8759 16.4539 0.643281 -9.91552
-23 2 16.576 8.81969 11.3105 -3.64966 6.67804 4.28607
-24 2 17.949 8.77387 10.614 -8.44523 -5.92405 1.0378
-25 1 14.6358 16.0024 16.3895 25.5058 -11.0228 4.42293
-26 2 13.7352 16.2786 16.3126 -22.3429 5.97271 0.576342
-27 2 14.7081 15.5263 17.2386 -3.54281 4.69451 -12.0743
-28 1 12.1273 13.3164 0.564829 -0.361627 4.24339 0.0908299
-29 2 11.7754 13.443 18.3303 1.85705 -5.04776 -15.4247
-30 2 11.6653 13.9884 1.07404 2.42612 -1.45379 10.2607
-31 1 9.30563 5.48822 3.87958 6.5447 0.0363683 25.4904
-32 2 8.87806 5.40536 4.77034 1.54217 -0.907852 -25.4465
-33 2 8.62277 5.52424 3.19838 -5.81373 -1.17005 3.72822
-34 1 1.59219 3.96918 11.5778 -9.84269 42.1113 -23.7424
-35 2 1.65598 4.94531 11.7448 -5.32168 -23.4604 1.30407
-36 2 2.08682 3.52502 12.2368 16.8537 -14.859 24.6718
-37 1 2.0876 6.92307 8.18563 -3.73767 -8.57072 -0.0346284
-38 2 2.39381 7.30463 9.00964 5.23298 7.68032 1.6714
-39 2 2.09597 5.97338 8.35948 -3.7573 0.82597 0.238295
-40 1 5.28961 4.49122 7.85762 -5.23337 8.41869 1.15392
-41 2 5.42981 3.54006 7.92701 -4.09922 -6.37036 -7.26013
-42 2 4.64396 4.70759 7.15783 7.0556 -5.183 4.67383
-43 1 3.36027 2.89954 17.3915 -17.4395 12.4687 22.0366
-44 2 4.05476 3.43419 17.006 5.24509 0.828911 -8.29254
-45 2 2.77379 3.5226 17.8911 18.871 -11.3769 -11.5396
-46 1 7.49453 5.42535 6.18785 1.1565 -0.337813 22.5495
-47 2 7.9164 5.96716 6.90215 -9.87324 -14.4944 -23.4171
-48 2 6.89327 4.79051 6.63979 12.0833 17.318 -7.46699
-49 1 9.81909 7.02563 12.0706 7.31099 -1.858 8.99458
-50 2 10.1534 6.27284 11.5881 4.21769 -4.6772 -1.38273
-51 2 9.09614 7.33889 11.5389 -11.6555 6.63577 -10.586
-52 1 13.987 3.72336 8.09074 -16.8343 16.962 -37.2017
-53 2 13.5442 4.52839 7.7245 12.4076 -19.615 9.33911
-54 2 14.2201 3.91921 8.97962 7.00657 7.67382 26.2916
-55 1 4.5104 17.1281 3.91533 10.7578 31.6451 -21.4766
-56 2 5.3439 17.6347 3.91183 -5.56531 -14.4645 11.3324
-57 2 4.01019 17.58 3.20396 0.717673 -14.6313 13.083
-58 1 16.3456 16.5752 10.4878 9.47486 -6.83722 -28.8723
-59 2 15.5139 16.524 10.9378 -17.3385 1.90191 12.1775
-60 2 16.1667 16.1386 9.62748 3.54118 4.50203 14.5107
-61 1 1.9669 4.78352 0.127126 -0.739304 -4.30462 13.1261
-62 2 2.4124 5.1813 0.904759 -4.07407 -0.50297 -16.3737
-63 2 1.70825 5.48663 18.1668 4.40273 7.87995 3.28325
-64 1 11.3312 13.2592 16.4181 -1.15069 -16.7597 -15.9919
-65 2 10.8158 12.4247 16.4648 10.4615 17.429 3.38388
-66 2 11.9137 13.1122 15.6483 -5.75273 4.84583 10.0297
-67 1 10.0951 10.9476 16.7865 12.4257 -21.5163 1.40398
-68 2 10.4762 10.0399 16.7888 -6.98476 25.4172 2.00859
-69 2 9.15392 10.8219 16.7533 -12.5538 0.302602 -1.38706
-70 1 11.8287 17.486 13.4829 -0.118354 -13.6364 7.15806
-71 2 12.4458 16.8683 13.0504 -5.40922 13.24 -3.88075
-72 2 12.1685 18.3769 13.3708 4.2975 6.3924 -3.60834
-73 1 6.40329 9.45666 12.3007 7.59953 -15.5921 -26.3915
-74 2 7.02951 9.14458 11.6116 -13.6176 6.52201 11.0115
-75 2 6.95635 9.88774 12.9378 9.38595 10.7935 13.1394
-76 1 16.3024 12.9052 2.74142 -15.9403 -16.7132 8.77179
-77 2 17.1501 13.3041 2.5727 9.16723 7.57391 -3.15506
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-608 2 1.77118 2.94066 5.78541 14.4044 18.7697 -14.1923
-609 2 2.78995 4.15649 5.52715 -11.381 -10.4766 -6.15296
-610 1 8.18617 10.9369 13.7076 0.678078 1.53711 40.2692
-611 2 8.26353 10.8511 14.7174 0.0908521 -0.97824 -49.4206
-612 2 8.97116 10.5326 13.3071 -0.268246 2.83437 5.42064
-613 1 12.9797 1.57395 13.2253 -11.1668 13.2146 -3.30054
-614 2 13.4836 1.606 12.3812 -13.0456 2.80048 17.4401
-615 2 12.3844 2.37352 13.292 24.5144 -24.3843 -9.90982
-616 1 6.623 13.6575 2.08401 -19.1133 11.282 9.3836
-617 2 5.9939 13.9784 2.7781 14.9337 -6.87798 -17.2483
-618 2 7.26745 13.1178 2.55198 -2.04458 -0.845032 2.89429
-619 1 15.8406 6.42424 12.5401 -13.2713 -11.8586 11.2716
-620 2 16.4194 6.98592 12.0445 9.49352 10.2235 -13.5209
-621 2 16.1454 6.51524 13.4484 4.14662 -0.822673 1.52229
-622 1 16.7707 0.701968 9.54479 -0.33564 -15.5889 9.3319
-623 2 16.6398 18.4357 9.88026 3.64558 8.61996 -2.27841
-624 2 16.2643 0.755347 8.72872 -0.899564 4.78829 -7.90839
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-626 2 5.33846 11.3866 8.66461 9.26092 -3.17897 1.03444
-627 2 6.69681 10.8652 8.03849 -20.9756 15.4878 5.14008
-628 1 2.79271 8.6573 0.35403 -23.76 -9.02274 -22.2632
-629 2 2.25448 8.23641 18.2541 16.977 17.0562 34.1458
-630 2 2.21462 9.29512 0.821612 5.57875 -9.71134 -10.0126
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-633 2 10.3272 10.2595 5.65755 0.987804 2.37269 11.054
-634 1 6.86896 15.7547 6.74185 -9.45188 0.350857 10.5778
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-637 1 6.52554 12.9289 5.84178 -0.357514 -5.09084 -2.41361
-638 2 6.62829 13.798 6.2286 3.16894 9.75908 1.28602
-639 2 6.09212 12.3914 6.51525 3.69897 1.96572 0.733322
-640 1 16.7568 12.518 9.72465 -9.23185 -13.2632 0.47822
-641 2 16.902 11.7866 9.09243 0.130969 14.0381 8.74694
-642 2 17.3592 13.2171 9.48659 4.61146 3.47499 -3.98224
-643 1 6.24919 2.86496 2.77119 -11.0856 -12.869 -3.38869
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-645 2 5.68088 2.55654 2.04869 4.52067 -4.17334 4.94091
-646 1 10.7277 3.04594 3.24275 -5.68944 3.06595 0.875255
-647 2 10.1765 3.79746 3.50451 2.82785 -3.23936 -2.03517
-648 2 10.278 2.63972 2.48897 0.815959 0.513447 0.723514
-ITEM: TIMESTEP
-90
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.787 6.66827 17.9842 -16.1402 -3.16192 1.04025
-2 2 7.92621 6.66814 18.4555 15.1954 -0.455805 -12.5376
-3 2 8.71175 6.0436 17.2441 2.25338 3.19171 10.1252
-4 1 0.22099 8.38854 6.75163 1.7867 -5.58088 53.0968
-5 2 0.258391 8.22026 5.83332 5.30707 -13.3892 -38.1472
-6 2 0.61579 7.61263 7.23543 -10.6686 22.8516 -15.6901
-7 1 8.66795 0.370206 6.9239 18.6241 3.37743 -9.56875
-8 2 9.59619 0.315354 6.61478 -16.3273 1.21351 7.23111
-9 2 8.27983 1.03351 6.33448 -2.90229 -5.54848 4.92815
-10 1 6.43573 1.74596 11.7835 34.1799 -16.6044 -13.764
-11 2 5.93979 2.40996 12.1988 -27.1883 29.6469 18.8725
-12 2 5.80753 1.07598 11.5419 -8.40397 -16.9848 -5.34211
-13 1 6.95318 5.50156 2.37044 -56.4905 40.6357 15.9903
-14 2 6.31995 5.85318 3.09808 38.0444 -22.8427 -29.8317
-15 2 6.63738 6.03683 1.59693 20.7004 -19.4106 17.4304
-16 1 16.2563 10.1963 16.0713 -10.5934 -3.27458 3.94447
-17 2 16.9716 10.3961 15.4827 15.3322 4.9096 -4.70747
-18 2 15.8903 11.0434 16.3496 -2.84586 0.096923 -3.72852
-19 1 10.8156 14.9572 2.29652 -13.5477 -14.1276 -10.2117
-20 2 10.6343 14.4303 3.07787 2.79926 -3.05354 4.26547
-21 2 11.1766 15.7627 2.6355 11.3372 16.7492 6.7502
-22 1 17.2002 8.21443 10.9436 15.2126 5.40823 -8.20499
-23 2 16.6458 8.84622 11.4125 -4.33506 2.62691 -0.328418
-24 2 17.9515 8.74734 10.6145 -8.68143 -7.05886 2.54317
-25 1 14.6067 16.0259 16.3377 27.3765 -5.03456 2.51249
-26 2 13.6996 16.2768 16.4047 -22.3019 9.86517 -5.17321
-27 2 14.7963 15.6285 17.196 -1.96556 -8.36093 -2.03831
-28 1 12.1458 13.2907 0.563101 15.519 -14.4585 7.5186
-29 2 11.8598 13.3671 18.2945 -8.9445 7.51312 -6.12139
-30 2 11.6592 13.8773 1.15113 -3.3891 6.78651 -5.827
-31 1 9.32161 5.49231 3.86239 -40.7454 -0.097831 27.7
-32 2 8.82419 5.45502 4.73277 24.2157 -2.28744 -25.4595
-33 2 8.56838 5.45751 3.23664 18.1191 1.43276 -0.568008
-34 1 1.5546 3.92475 11.5547 -2.15894 45.2634 -4.40984
-35 2 1.55046 4.88574 11.8201 -3.55694 -26.3933 -6.97822
-36 2 1.92957 3.45678 12.2837 10.4321 -13.9157 16.7147
-37 1 2.10319 6.96614 8.15085 -9.44208 -8.37285 -17.308
-38 2 2.4095 7.43328 8.92365 8.57391 0.445975 10.2393
-39 2 2.10294 6.01871 8.3456 1.70875 2.69997 7.84786
-40 1 5.23855 4.482 7.82422 -14.5525 -1.69806 -15.7353
-41 2 5.37847 3.52895 7.72628 3.24739 1.15002 6.52498
-42 2 4.55634 4.7134 7.1559 12.5144 1.33119 10.811
-43 1 3.38552 2.88255 17.3879 -7.38377 33.0145 14.859
-44 2 4.08387 3.35622 16.9066 -6.09174 -4.5148 -0.339366
-45 2 2.81217 3.57956 17.8286 22.0641 -22.8641 -14.398
-46 1 7.5324 5.43864 6.19559 -6.90202 6.90038 35.1799
-47 2 8.08818 5.95892 6.84983 -22.5477 -17.4794 -25.4925
-48 2 6.78022 5.04202 6.71812 26.5249 9.35209 -13.645
-49 1 9.82024 7.03039 12.0775 19.8901 0.0780072 21.9724
-50 2 10.117 6.21395 11.6931 4.07542 -9.22938 -4.80372
-51 2 9.09589 7.30435 11.5485 -23.243 9.22364 -20.0663
-52 1 13.9806 3.7694 8.09667 -19.6388 4.31534 -31.7671
-53 2 13.3819 4.49155 7.81719 15.167 -9.87345 1.12215
-54 2 14.3046 4.00637 8.94223 9.52837 8.93591 30.7953
-55 1 4.52742 17.134 3.88467 -0.450754 13.2049 4.39156
-56 2 5.37483 17.5703 4.13521 -18.32 -2.84079 -10.9512
-57 2 3.94957 17.708 3.32475 23.4139 -10.9615 8.41036
-58 1 16.2726 16.5634 10.552 38.1711 -6.17539 -26.5181
-59 2 15.4837 16.6086 11.0514 -31.396 0.528555 16.213
-60 2 16.0986 15.9648 9.80419 -5.24542 6.81385 7.69127
-61 1 1.94125 4.78402 0.0638345 24.0582 25.3647 11.1071
-62 2 2.62474 5.1599 0.67023 -17.1428 -14.5257 -4.57865
-63 2 1.76164 5.54704 18.141 -7.28608 -7.40463 -3.41134
-64 1 11.2518 13.2771 16.4354 2.60185 -12.9515 -12.3757
-65 2 10.6918 12.4717 16.5304 19.7397 14.6013 -5.52798
-66 2 11.8919 13.1107 15.7025 -16.8897 -0.368153 14.685
-67 1 10.0575 10.919 16.7613 6.16873 -18.0385 3.66167
-68 2 10.4442 10.0133 16.8612 -13.1447 30.924 -0.515142
-69 2 9.09987 10.8482 16.7186 0.711039 -4.16381 0.34444
-70 1 11.8614 17.5086 13.5019 6.48767 -7.71286 -13.5562
-71 2 12.4999 17.0938 12.8959 -9.94411 -4.10313 8.27478
-72 2 12.0757 18.4326 13.4127 -0.0140719 16.2542 2.74368
-73 1 6.39981 9.50139 12.337 -4.6648 -8.8035 -19.3883
-74 2 6.97362 9.2422 11.6012 -0.80266 1.15987 5.77958
-75 2 6.9622 9.95325 12.9581 6.38846 6.66359 6.95977
-76 1 16.2975 12.8974 2.78222 -12.345 -27.8929 4.9875
-77 2 17.1496 13.2141 2.51749 15.349 9.48057 -2.38836
-78 2 15.7502 13.672 2.87844 -10.3717 9.81447 0.854078
-79 1 0.774 12.7819 5.86324 -32.223 -2.64552 -12.7856
-80 2 1.10971 12.9185 4.95432 -4.25214 -7.81578 11.8108
-81 2 18.4306 12.6074 5.76822 36.341 8.50215 1.05579
-82 1 5.29891 16.3721 18.4261 6.47 -16.9938 9.7884
-83 2 5.51669 15.4746 18.1046 -4.53971 18.6444 -2.10572
-84 2 5.85038 16.4657 0.570301 -5.83847 6.29943 -2.02707
-85 1 0.695227 7.70772 4.16735 36.5725 18.4792 -22.7587
-86 2 0.10368 7.96447 3.43723 6.76909 -3.37176 10.733
-87 2 1.60166 8.10351 3.91123 -45.3891 -20.8895 14.9183
-88 1 3.19365 9.10151 6.50287 -37.0597 -13.4257 3.63648
-89 2 3.6513 8.68447 7.23829 0.216969 0.250287 -1.31356
-90 2 2.24726 8.75126 6.54108 37.1121 17.8096 0.286984
-91 1 7.35199 10.4473 16.1779 -19.0362 -10.3824 27.97
-92 2 6.56517 10.9544 15.9216 9.49501 -5.7134 5.26362
-93 2 7.13832 10.0279 17.0488 0.309364 15.3336 -19.7914
-94 1 11.0163 0.890853 5.00632 -3.98909 -12.3472 3.8442
-95 2 10.8807 1.76939 4.61668 6.53092 -8.55309 -4.92776
-96 2 10.738 0.225438 4.34173 2.35985 18.608 2.04389
-97 1 4.21667 2.95093 13.149 10.2014 -19.1015 31.4776
-98 2 4.53515 3.41914 13.9504 -8.71013 -4.86526 -13.316
-99 2 4.15898 1.99936 13.4513 -0.534052 25.4454 -15.6313
-100 1 8.50322 10.2612 1.79208 -4.34668 -17.3092 21.2914
-101 2 8.27549 10.8526 2.5321 5.30441 -1.44182 -6.44774
-102 2 8.58493 9.36982 2.21324 2.85947 21.4101 -9.02924
-103 1 10.3161 1.69184 15.4745 -6.1912 0.342966 -7.58309
-104 2 11.1781 1.38278 15.7166 17.9205 -0.758309 5.87707
-105 2 10.347 1.84648 14.5196 -5.50104 2.18071 3.0962
-106 1 2.60936 12.9662 7.92592 -2.1007 2.96569 -8.82009
-107 2 3.10883 13.7131 7.55922 1.74385 -4.33572 0.675454
-108 2 1.96491 12.7329 7.23617 6.25685 -1.04193 4.90183
-109 1 3.83706 11.6816 4.96058 -22.5573 -14.4893 8.95363
-110 2 3.56827 11.1846 5.76493 10.0033 8.11351 -16.9036
-111 2 3.08816 11.5736 4.33469 10.7007 11.5305 11.906
-112 1 6.6582 14.5337 16.9912 3.19916 -10.5164 -7.18554
-113 2 7.36558 15.1576 17.1605 2.12516 -0.469731 1.77687
-114 2 6.47854 14.5937 16.0445 -2.82585 4.49818 1.60201
-115 1 14.2037 14.4903 3.21857 16.956 -7.57282 -16.8086
-116 2 13.9492 15.374 3.44691 -9.21692 15.261 -0.929302
-117 2 13.8764 13.9351 3.91269 -8.69982 -10.6193 13.7942
-118 1 8.69855 18.0357 16.1264 41.5507 -6.08144 10.5978
-119 2 9.33855 17.4056 16.5195 -30.3672 -5.67283 -6.86348
-120 2 9.34419 0.0405339 15.8183 -19.2067 16.0047 -5.03817
-121 1 4.69307 1.79842 4.89677 16.2385 30.5389 -26.6001
-122 2 3.80396 2.19318 4.80489 14.8244 -2.46841 6.40587
-123 2 5.29999 2.32882 4.27745 -28.5893 -25.5208 24.7929
-124 1 15.0277 12.5795 16.5521 32.6678 1.07726 26.51
-125 2 14.723 12.7481 17.4682 -6.07814 3.10734 -21.8061
-126 2 14.3421 12.5499 15.8992 -22.7964 0.862239 -7.92322
-127 1 15.7044 18.5089 16.8468 26.9219 -3.0014 45.6431
-128 2 16.268 18.6119 17.6883 -20.0241 -2.05323 -42.0683
-129 2 15.5234 17.5608 16.7959 -6.5303 3.1055 -1.70461
-130 1 1.37672 1.34924 16.652 -10.0314 2.12664 3.94932
-131 2 2.13238 1.94076 16.8287 -14.5592 -12.7899 -0.0819953
-132 2 0.657997 1.59844 17.2733 17.8805 -0.89879 -9.33461
-133 1 18.2331 4.34642 15.9005 -0.884234 -3.04582 -21.1642
-134 2 17.8346 3.73179 15.2509 9.01129 10.3034 11.7071
-135 2 0.449037 4.61451 15.5361 -9.49368 -5.77709 6.1071
-136 1 12.1007 17.0847 16.1341 -21.8736 -13.8645 50.4236
-137 2 11.3773 16.6353 16.6829 29.7152 15.2039 -30.2146
-138 2 11.8045 17.1565 15.2358 -4.92233 -3.24187 -16.5992
-139 1 16.1203 2.66556 18.245 -33.6191 11.8512 -24.8852
-140 2 15.5683 3.39571 18.6154 19.5646 -10.4389 -9.45588
-141 2 15.8602 2.60471 17.2935 4.4965 0.524143 22.3318
-142 1 6.68711 13.7575 10.0686 6.57394 0.780895 15.4701
-143 2 6.65896 13.3749 10.963 -3.37269 2.77311 -6.77332
-144 2 6.71723 13.0193 9.46247 -3.0919 -8.05072 -6.49535
-145 1 10.1832 18.4638 2.68288 15.4984 11.1175 -14.1442
-146 2 10.4797 0.410785 1.94548 -7.56539 -13.8801 19.3089
-147 2 9.29042 18.2071 2.48382 -12.5464 -2.66261 -5.58966
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-149 2 2.17867 17.6912 5.79869 7.15707 -3.68965 15.0105
-150 2 3.60434 17.7569 5.40979 11.429 -4.57556 5.13078
-151 1 12.6359 16.7831 7.87678 -34.4323 5.42099 5.88286
-152 2 11.8215 16.2589 7.70694 19.4452 0.972157 -0.554869
-153 2 12.3283 17.4377 8.53506 12.9634 -4.48143 -6.06952
-154 1 14.8812 15.2555 8.26349 -9.13488 6.23831 13.721
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-156 2 15.4123 15.1764 7.46942 0.572987 8.13089 -2.89012
-157 1 17.8363 18.2748 0.235726 -36.9104 2.14965 -2.72595
-158 2 18.5544 17.6878 0.132306 25.4932 -25.6882 -8.95291
-159 2 18.2375 0.371142 0.648791 5.78715 27.9621 12.2792
-160 1 0.76648 10.5228 1.42349 -23.6052 -44.6853 36.9297
-161 2 -0.0625164 10.0248 1.72181 36.7073 15.4552 -13.6362
-162 2 0.483164 11.1861 0.82966 -10.4498 25.872 -24.2739
-163 1 1.81496 12.3027 3.28068 4.06427 7.40541 18.1542
-164 2 1.38036 11.6556 2.74613 -8.62838 -16.0879 -14.4133
-165 2 2.12935 12.9782 2.6808 0.203437 6.54347 -1.70293
-166 1 0.715096 17.2857 4.99328 6.02973 16.9927 -22.851
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-168 2 0.561936 16.5317 5.51148 1.70853 -39.3498 23.4345
-169 1 1.0126 0.815092 9.34853 9.77893 1.05612 10.9097
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-171 2 0.133534 0.483606 9.24599 -18.3012 -2.93221 -7.23643
-172 1 16.7899 2.36695 13.4143 1.34336 11.0529 -24.546
-173 2 16.9036 2.71504 12.491 -0.235106 -7.90147 26.8103
-174 2 16.4417 1.47344 13.309 3.25474 -1.82726 5.59598
-175 1 2.66167 16.0077 12.0598 12.6303 -22.6944 6.71055
-176 2 3.01062 15.6298 12.8947 -8.01809 9.38789 -15.4913
-177 2 3.11281 15.5097 11.3415 -7.7677 12.8204 10.8964
-178 1 16.364 15.512 6.14932 19.0855 9.58845 -19.9598
-179 2 17.3177 15.4404 6.40388 -23.0707 9.20906 -7.80583
-180 2 16.2465 16.2844 5.52559 8.28806 -24.9431 19.8586
-181 1 5.77951 5.20043 11.8033 8.47507 -20.9263 -15.707
-182 2 5.6405 6.00993 12.2754 -6.27864 14.793 10.9641
-183 2 5.18835 4.5564 12.2066 -2.11002 -1.11499 -2.91817
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-187 1 16.3975 16.4382 1.83859 15.8969 -1.83249 -31.9545
-188 2 16.3175 16.7184 2.73629 -8.02889 11.6848 21.5541
-189 2 16.8259 17.1655 1.34034 -8.03244 -7.80667 10.4102
-190 1 0.153841 4.83744 3.963 18.3567 41.8245 -8.83163
-191 2 0.481764 5.78512 3.86014 -17.0028 -34.1388 7.97498
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-195 2 2.37581 15.8415 15.2342 5.36547 9.02165 -11.4736
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-197 2 1.63478 13.9208 9.06194 -19.3512 25.5288 8.96267
-198 2 0.7851 14.3144 10.2695 -7.28135 -4.68142 11.1743
-199 1 13.5343 16.512 11.5541 0.415781 17.9887 -13.1724
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-201 2 13.1525 15.7431 11.1062 -5.37134 4.1326 5.42785
-202 1 4.79073 1.57335 0.678685 -10.2425 -16.6589 -0.602312
-203 2 4.2243 2.02466 0.0269211 5.06007 -3.50169 9.95598
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-205 1 1.55169 18.6011 11.9401 -14.2618 14.3088 -13.4455
-206 2 1.54559 0.423493 12.7773 -0.760074 5.21042 2.72529
-207 2 2.10509 17.8447 12.0596 11.7149 -17.0814 4.30068
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-209 2 11.4922 10.6036 3.30306 -8.07316 -21.3073 26.3838
-210 2 12.3257 9.94393 4.45754 -25.8381 1.71308 -8.95455
-211 1 8.18732 12.2257 3.75704 -12.727 -0.351394 27.2441
-212 2 9.08394 12.5468 4.00553 -19.5779 -3.96369 2.83586
-213 2 7.55786 12.2705 4.55735 35.1927 2.13842 -31.3906
-214 1 14.6183 4.0143 3.36201 13.432 11.2186 16.7224
-215 2 15.2472 4.27703 4.07585 -12.4329 -9.47893 -15.9273
-216 2 13.7521 4.30159 3.67007 -0.91716 0.860244 -2.07153
-217 1 5.73358 1.67843 7.60794 -24.3615 -22.8066 38.6551
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-486 2 10.4171 6.41156 18.6664 16.019 -11.974 -2.10863
-487 1 18.4779 11.4738 14.9298 -4.11302 6.12113 -30.5228
-488 2 18.0937 12.0014 14.1715 8.36132 -18.8326 26.0479
-489 2 18.3027 12.0103 15.7035 0.536699 7.83234 4.13522
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-492 2 7.97664 9.07639 7.31215 4.33333 -2.45816 -2.54611
-493 1 18.3885 15.3347 12.1965 11.3664 3.9942 -3.56245
-494 2 0.676524 15.5664 11.9851 -14.9026 2.39255 4.26485
-495 2 17.8062 15.8491 11.6143 4.55299 -1.04774 1.98359
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-498 2 17.4312 4.58446 5.06774 26.2551 1.0485 -9.7407
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-504 2 13.04 0.683861 10.1001 -20.831 -28.6711 -0.571217
-505 1 10.4023 9.75891 12.5069 9.56908 10.7357 22.5843
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-537 2 3.6113 8.17746 13.175 10.7686 -6.78904 5.39462
-538 1 3.18595 8.60313 3.78164 6.49512 -8.67182 57.5105
-539 2 3.58728 9.20701 3.1814 16.1034 15.9636 -13.6327
-540 2 3.51933 8.8716 4.70776 -18.429 -13.2453 -44.8458
-541 1 5.73851 7.25721 8.5964 -4.13987 -1.96532 11.6754
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-544 1 14.9081 1.62503 1.83745 -8.73365 -28.3512 -14.8102
-545 2 15.1675 2.29904 2.4498 2.46531 19.8996 4.15138
-546 2 15.1848 1.81402 0.924567 6.2551 4.83326 15.3454
-547 1 8.63912 15.0489 0.67096 1.85438 -3.84451 5.87273
-548 2 9.43742 14.948 1.21756 -6.6173 4.03251 -1.68679
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-551 2 14.7125 0.994492 6.68707 24.0317 7.87524 16.0302
-552 2 15.0797 2.33705 7.33252 4.46076 -6.95989 4.74521
-553 1 4.93029 12.8913 18.4644 10.9792 1.21933 18.1223
-554 2 5.27563 12.987 0.740174 -6.01723 -1.47567 -19.726
-555 2 5.68015 13.1369 17.9044 -5.07302 3.16897 2.74711
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-557 2 15.9315 9.21769 17.4147 -18.0717 -17.5644 15.7946
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-560 2 12.1001 2.9975 0.653392 -4.70819 -0.503108 -12.7749
-561 2 12.4778 2.40933 17.9385 -7.35096 7.48199 -3.86664
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-563 2 13.4958 11.8346 4.97314 2.3467 3.28367 -0.068752
-564 2 13.4618 12.8881 6.09814 -4.13789 -2.12194 -0.520265
-565 1 6.18108 7.13483 0.245639 -8.98659 -24.3205 -5.24363
-566 2 6.15368 8.0627 19.0493 5.02048 26.2765 -0.395042
-567 2 5.28324 6.84248 0.444666 1.40419 -2.69741 2.9636
-568 1 17.7469 15.8806 14.9091 -16.6307 4.82259 1.60218
-569 2 16.7811 16.0196 14.9781 16.1488 -1.66255 -6.01934
-570 2 17.9228 15.7652 13.9648 -0.217809 -0.705292 2.49903
-571 1 13.1074 0.925484 16.7107 3.18003 -6.63181 9.52558
-572 2 14.0398 0.701227 16.9047 -10.9319 3.14101 -7.94235
-573 2 12.6435 0.0729893 16.6565 6.11054 4.53406 -2.82687
-574 1 10.8779 14.5049 7.42771 23.1657 22.4115 -16.2389
-575 2 10.1426 13.9786 7.6854 -20.2069 -15.6201 11.4355
-576 2 11.6544 13.9411 7.50544 0.873985 -2.97227 1.69423
-577 1 17.7332 8.41688 2.16357 9.83329 25.3003 13.1733
-578 2 16.8474 8.49196 2.51389 -11.5025 -5.56634 1.51969
-579 2 17.684 7.86174 1.40275 -6.79002 -17.3841 -17.6814
-580 1 12.5241 7.78132 2.0423 -1.44154 17.0415 -14.1456
-581 2 12.3356 8.69211 1.74465 0.56853 -10.9135 10.1338
-582 2 12.0507 7.22418 1.41137 4.13261 -1.84431 -3.3422
-583 1 12.0402 14.5123 10.5082 -18.3289 -2.04433 -49.0296
-584 2 12.3885 14.3833 9.58045 -11.5085 2.39427 35.0464
-585 2 11.0712 14.6752 10.3612 24.5139 -2.29095 9.58119
-586 1 6.7433 6.75035 15.5111 8.69017 25.9379 21.8943
-587 2 7.64047 7.11596 15.2998 -22.3365 -16.355 4.27733
-588 2 6.42641 7.26782 16.2896 9.37622 -14.6905 -17.8302
-589 1 7.9604 4.42511 13.2728 28.7823 16.7879 24.018
-590 2 7.37747 4.63038 12.5661 -23.4436 4.48442 -18.6585
-591 2 8.25373 5.30295 13.5968 -1.99494 -17.578 -1.9241
-592 1 13.2943 12.2257 14.4027 3.56556 -5.33332 1.41443
-593 2 13.2861 11.2546 14.3815 -5.78887 6.10336 -0.82645
-594 2 13.6298 12.4878 13.5348 -0.194802 0.853385 3.24808
-595 1 14.4975 9.60743 7.32851 -1.81828 -22.5371 -11.9494
-596 2 15.283 10.0905 7.53237 20.8949 12.3364 4.94663
-597 2 13.7862 10.0745 7.73482 -16.3884 10.3496 13.6544
-598 1 12.6855 16.7955 3.35468 10.446 54.0378 -9.24021
-599 2 12.8247 17.4169 4.11373 -2.43161 -22.9959 -18.5255
-600 2 12.7287 17.4093 2.56008 -5.07923 -25.2307 27.5772
-601 1 0.985851 7.00227 17.3383 1.31889 9.4813 -6.51378
-602 2 0.174673 6.82729 17.8428 -2.72668 6.21708 -7.63644
-603 2 0.788987 7.63656 16.6124 1.43967 -10.9643 14.4702
-604 1 12.9703 4.85252 15.7444 36.7131 7.67865 -11.6648
-605 2 13.7444 4.28338 15.4912 -28.1266 12.6425 14.7219
-606 2 13.3848 5.73698 15.8318 -12.3641 -9.92719 -0.136909
-607 1 2.31739 3.41657 5.06312 -13.6796 12.8802 45.0615
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-609 2 2.67638 4.25091 5.49055 -8.69432 -27.9074 -22.1065
-610 1 8.14626 10.9014 13.7501 23.1519 -21.2188 51.9658
-611 2 8.18961 10.6456 14.7569 -3.14293 16.1916 -66.8861
-612 2 8.91613 10.442 13.3487 -9.38929 12.2654 3.7561
-613 1 12.9965 1.57692 13.2293 -13.236 30.2614 -33.2276
-614 2 13.5053 1.61767 12.3799 -8.92772 -10.8244 27.0208
-615 2 12.3556 2.33631 13.1194 22.5086 -26.9187 11.5847
-616 1 6.63966 13.684 2.03193 -11.5531 1.65982 24.7971
-617 2 6.01437 14.0711 2.69678 13.9712 -7.1585 -19.9778
-618 2 7.21702 13.1132 2.57076 -4.92077 5.61769 -6.96253
-619 1 15.813 6.37449 12.4855 -26.0384 -19.2076 5.56376
-620 2 16.3133 6.94665 11.9354 17.458 16.492 -16.919
-621 2 16.1081 6.5465 13.3734 10.1637 1.50607 12.5345
-622 1 16.7517 0.683836 9.54032 9.17465 -17.8268 3.86543
-623 2 16.8312 18.3701 9.76674 -11.2714 16.7378 -3.92594
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-629 2 2.14734 8.16991 18.3384 31.254 20.3071 31.1367
-630 2 2.20011 9.24624 0.868363 16.6862 -13.9373 -14.0055
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-637 1 6.5672 12.9167 5.89107 0.597921 -4.77378 -3.41809
-638 2 6.75629 13.7931 6.22612 0.282518 9.70238 2.49815
-639 2 6.16516 12.4266 6.61937 1.75727 3.9196 -1.62353
-640 1 16.7395 12.5246 9.74847 -3.06854 -10.3396 -13.3378
-641 2 16.803 11.7934 9.09918 0.0574675 11.3505 13.7779
-642 2 17.2471 13.2388 9.35461 0.0307086 0.265441 4.69208
-643 1 6.27963 2.83254 2.76143 -4.73524 -28.0523 14.6006
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-645 2 5.79937 2.39077 2.0523 -0.657158 4.14199 -3.99187
-646 1 10.6834 2.9997 3.2493 -4.30343 6.66703 3.45031
-647 2 10.3389 3.87773 3.47337 -2.10815 -7.43082 -2.74741
-648 2 10.1644 2.67816 2.50044 1.52937 0.706493 -1.87803
-ITEM: TIMESTEP
-100
-ITEM: NUMBER OF ATOMS
-648
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-0.0000000000000000e+00 1.8643000000000001e+01
-ITEM: ATOMS id type x y z fx fy fz
-1 1 8.77244 6.59569 17.9763 -3.45079 -15.6041 -9.13306
-2 2 7.88004 6.49722 18.3444 6.65526 3.83231 -3.73646
-3 2 8.88832 5.875 17.3232 0.339998 10.7344 11.2284
-4 1 0.232197 8.43163 6.74931 6.06809 -9.75314 40.4456
-5 2 0.255717 8.25928 5.82997 0.568886 -7.03857 -37.2819
-6 2 0.690537 7.6579 7.15764 -12.6716 20.3857 -3.7924
-7 1 8.73054 0.448274 6.96197 0.757688 5.19807 -2.99354
-8 2 9.64384 0.493158 6.62895 -11.5479 0.592924 -0.0248858
-9 2 8.1978 0.998025 6.35807 9.15448 -7.13553 5.61176
-10 1 6.40593 1.75267 11.8149 38.8296 -3.08614 -8.28972
-11 2 5.81968 2.38515 12.1727 -25.8813 19.5399 13.38
-12 2 5.91601 0.958217 11.6787 -14.9693 -21.4487 -5.83463
-13 1 6.93553 5.46707 2.3717 -29.4847 3.29264 10.9289
-14 2 6.2293 5.77948 3.0367 33.3819 -5.43232 -34.2308
-15 2 6.73101 5.82483 1.47662 0.276644 1.33511 28.97
-16 1 16.2706 10.1725 16.0328 16.576 -12.0275 -13.9735
-17 2 17.1689 10.3287 15.6909 -13.6837 1.56601 5.28727
-18 2 15.9002 11.0264 16.2303 -5.40144 13.1923 2.47446
-19 1 10.8573 14.9713 2.3127 -4.53536 -0.807355 -13.4682
-20 2 10.8458 14.5197 3.15612 -3.95698 -5.41896 6.20362
-21 2 11.2908 15.8056 2.48855 3.23834 4.77246 6.19277
-22 1 17.2232 8.21136 11.0033 2.73792 2.45641 -7.11401
-23 2 16.6726 8.88418 11.4331 2.86084 -2.93597 -0.581414
-24 2 17.9525 8.69866 10.5809 -6.6523 -2.55116 4.88578
-25 1 14.5937 16.0509 16.2923 16.8919 1.55785 -12.0612
-26 2 13.6919 16.3738 16.3176 -7.99874 0.738503 2.77307
-27 2 14.7362 15.4806 17.0483 -6.38665 -4.70858 10.3974
-28 1 12.1782 13.2488 0.556058 -6.41896 9.17153 -4.9038
-29 2 11.8393 13.4134 18.3136 3.64438 -6.73296 -6.87976
-30 2 11.6781 13.8768 1.08938 4.30308 -0.940018 9.70193
-31 1 9.32636 5.50189 3.85673 -23.6707 -6.9557 11.6523
-32 2 8.85207 5.35955 4.73387 10.6863 3.91607 -36.7024
-33 2 8.65492 5.41152 3.1282 11.356 3.18621 25.5004
-34 1 1.53424 3.89903 11.544 -4.66799 23.5976 14.1629
-35 2 1.33558 4.79151 11.9229 9.77101 -18.0042 -9.49869
-36 2 1.78943 3.33535 12.2834 2.68741 0.460061 1.88957
-37 1 2.11036 6.99869 8.11066 2.48315 -17.2899 2.96853
-38 2 2.57184 7.49315 8.78305 3.29023 12.1045 5.89357
-39 2 2.1177 6.10606 8.48449 -3.4025 -1.3508 -8.01694
-40 1 5.18347 4.46977 7.78792 -2.57538 4.03359 -5.12796
-41 2 5.37117 3.51932 7.65443 -4.82345 11.4027 -0.558597
-42 2 4.53495 4.79047 7.12216 11.4175 -13.4448 8.55636
-43 1 3.42716 2.88114 17.3924 1.12201 37.8538 -2.09818
-44 2 4.03218 3.21565 16.6954 -8.80258 -2.8612 13.6459
-45 2 2.96175 3.68375 17.7714 12.3959 -28.5801 -12.8282
-46 1 7.56049 5.45137 6.19682 -11.2764 11.7759 39.3451
-47 2 8.17338 6.02323 6.733 -17.9712 -15.9787 -15.2388
-48 2 6.83707 5.19934 6.84169 25.8687 -1.03041 -23.6459
-49 1 9.81873 7.03274 12.0818 18.6926 1.80354 21.1658
-50 2 10.1168 6.17447 11.801 2.37707 -8.57843 -5.75387
-51 2 9.13705 7.28384 11.4839 -21.9155 5.9942 -18.2818
-52 1 13.9782 3.81734 8.11005 -6.38125 -7.14222 -11.0636
-53 2 13.4268 4.53125 7.77431 4.97705 1.71109 -4.47031
-54 2 14.3288 4.12395 8.93436 6.50574 7.00298 17.9277
-55 1 4.54162 17.1358 3.87887 10.9044 35.7056 -0.341992
-56 2 5.36932 17.5648 4.19271 -11.2647 -17.0231 -6.60056
-57 2 4.14672 17.8103 3.27983 -0.0256371 -21.9717 9.98561
-58 1 16.2123 16.5489 10.6095 26.1835 -5.76397 -19.4616
-59 2 15.4589 16.7003 11.1416 -23.8325 7.35421 23.2226
-60 2 15.8886 15.8767 10.0022 2.98718 1.98497 -7.14015
-61 1 1.93449 4.79928 0.00082377 17.3961 -4.98991 5.57961
-62 2 2.67896 5.07161 0.592242 -22.0191 7.26131 -10.4701
-63 2 1.68005 5.53286 18.0583 5.78187 -2.17332 10.5029
-64 1 11.1761 13.3033 16.4476 20.6858 -29.5101 -20.5449
-65 2 10.7502 12.4348 16.5818 -0.505604 15.8506 2.04497
-66 2 11.8189 13.0874 15.7254 -14.483 14.0049 15.9552
-67 1 10.0082 10.9133 16.7377 -9.76065 -12.5647 6.43928
-68 2 10.4104 10.0696 17.0143 -3.0625 14.8211 -5.5238
-69 2 9.04798 10.758 16.6751 14.6534 4.77532 0.819581
-70 1 11.8926 17.5507 13.5059 -15.5524 -14.4544 -0.25773
-71 2 12.4585 17.1847 12.8152 4.41482 5.53476 3.60851
-72 2 11.9755 18.5016 13.5139 9.00416 11.9454 -7.12981
-73 1 6.39659 9.54323 12.3526 -12.6063 6.46711 4.93213
-74 2 6.97402 9.29797 11.635 9.25294 -5.21247 -6.5221
-75 2 6.9248 10.0607 12.9773 -1.49192 -5.83682 -8.37915
-76 1 16.2827 12.8664 2.8283 0.430065 -24.2056 0.300325
-77 2 17.1271 13.2094 2.55074 10.9303 3.80489 0.0707423
-78 2 15.7284 13.6342 2.87288 -15.0446 12.1841 2.12753
-79 1 0.782434 12.8185 5.85612 -33.4557 3.27495 -26.778
-80 2 1.12737 12.9122 4.94214 -3.16706 -8.15793 13.9432
-81 2 18.4302 12.7528 5.74133 33.3816 -1.67566 5.80796
-82 1 5.29416 16.3645 18.462 -0.365113 -1.85929 1.37874
-83 2 5.65117 15.5929 17.9841 -1.41418 12.24 9.00358
-84 2 5.90904 16.5787 0.535619 -2.78951 -3.81837 -4.76209
-85 1 0.717617 7.68269 4.16298 45.78 12.5398 -25.9452
-86 2 0.140595 7.95484 3.42088 10.68 -3.85526 14.32
-87 2 1.67421 7.98176 3.89702 -61.12 -15.169 17.2669
-88 1 3.20538 9.16537 6.53153 -16.7997 -26.3462 11.633
-89 2 3.63886 8.66012 7.25517 -10.7634 14.1338 -16.8685
-90 2 2.28456 8.785 6.4428 29.8979 17.6904 5.8263
-91 1 7.3492 10.4558 16.1821 -32.1717 -5.51262 30.2531
-92 2 6.6595 11.1272 16.0448 13.9154 -6.26319 -1.99334
-93 2 7.03952 9.99344 16.9918 7.69449 10.9592 -10.5833
-94 1 10.9926 0.857119 5.02234 -5.32556 5.69944 -21.4369
-95 2 11.0071 1.72344 4.58448 5.20867 -2.07691 11.6276
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diff --git a/examples/amoeba/dump.water_dimer.amoeba.1 b/examples/amoeba/dump.water_dimer.amoeba.1
deleted file mode 100644
index ec6d3eb2cd..0000000000
--- a/examples/amoeba/dump.water_dimer.amoeba.1
+++ /dev/null
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diff --git a/examples/amoeba/dump.water_dimer.amoeba.4 b/examples/amoeba/dump.water_dimer.amoeba.4
deleted file mode 100644
index ec6d3eb2cd..0000000000
--- a/examples/amoeba/dump.water_dimer.amoeba.4
+++ /dev/null
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diff --git a/examples/amoeba/dump.water_dimer.hippo.1 b/examples/amoeba/dump.water_dimer.hippo.1
deleted file mode 100644
index 854055cac8..0000000000
--- a/examples/amoeba/dump.water_dimer.hippo.1
+++ /dev/null
@@ -1,165 +0,0 @@
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diff --git a/examples/amoeba/dump.water_dimer.hippo.4 b/examples/amoeba/dump.water_dimer.hippo.4
deleted file mode 100644
index 854055cac8..0000000000
--- a/examples/amoeba/dump.water_dimer.hippo.4
+++ /dev/null
@@ -1,165 +0,0 @@
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-6 2 -1.46222 -0.754952 2.66922 4.56597 -4.51554 1.01819
diff --git a/examples/amoeba/dump.water_hexamer.amoeba.1 b/examples/amoeba/dump.water_hexamer.amoeba.1
deleted file mode 100644
index 88e888cc45..0000000000
--- a/examples/amoeba/dump.water_hexamer.amoeba.1
+++ /dev/null
@@ -1,297 +0,0 @@
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diff --git a/examples/amoeba/dump.water_hexamer.amoeba.4 b/examples/amoeba/dump.water_hexamer.amoeba.4
deleted file mode 100644
index 88e888cc45..0000000000
--- a/examples/amoeba/dump.water_hexamer.amoeba.4
+++ /dev/null
@@ -1,297 +0,0 @@
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diff --git a/examples/amoeba/dump.water_hexamer.hippo.1 b/examples/amoeba/dump.water_hexamer.hippo.1
deleted file mode 100644
index a808eb88d8..0000000000
--- a/examples/amoeba/dump.water_hexamer.hippo.1
+++ /dev/null
@@ -1,297 +0,0 @@
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diff --git a/examples/amoeba/dump.water_hexamer.hippo.4 b/examples/amoeba/dump.water_hexamer.hippo.4
deleted file mode 100644
index a808eb88d8..0000000000
--- a/examples/amoeba/dump.water_hexamer.hippo.4
+++ /dev/null
@@ -1,297 +0,0 @@
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-1 1 -1.4951 -0.17739 1.46185 11.6291 -12.0775 13.5087
-2 2 -0.608426 -0.588808 1.60852 -19.0988 9.4339 -4.86631
-3 2 -2.01619 -0.397996 2.24676 4.77562 3.06476 -9.1756
-4 1 -1.72287 -0.352149 -1.31567 -8.10325 -4.84048 12.8242
-5 2 -1.86729 -0.479262 -0.356777 4.49726 3.58866 -11.0242
-6 2 -2.51926 -0.676876 -1.74282 3.42966 1.20159 -1.20299
-7 1 -0.581355 1.96754 -0.149521 -5.24612 -4.66563 2.71982
-8 2 -0.935394 1.51644 0.636953 2.89489 2.96603 -9.31226
-9 2 -0.942573 1.488 -0.91114 1.96254 2.34604 7.29302
-10 1 0.988651 -1.14425 1.44045 0.840008 -1.36718 -7.83612
-11 2 0.899639 -1.53136 0.543246 5.64911 9.69241 11.7913
-12 2 1.49178 -0.318235 1.33897 -3.7582 -9.86315 -4.79205
-13 1 0.974233 -1.37573 -1.35945 -3.77942 11.331 0.435153
-14 2 0.0583408 -1.08758 -1.49668 6.15796 -3.89994 -0.197074
-15 2 1.48764 -0.558876 -1.24121 -3.14566 -8.24544 0.525665
-16 1 1.97883 1.01496 -0.10404 -9.03485 15.6667 -0.929518
-17 2 1.11471 1.47883 -0.106249 11.9101 -8.77208 -0.858699
-18 2 2.63671 1.70526 -0.232286 -1.57994 -5.55972 1.09694
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index a7f540cc52..205a2430ad 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -41,8 +41,8 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 9c46f9d5c8..9963e8926b 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -32,8 +32,8 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 03d8118eb4..07010960a8 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -32,8 +32,8 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index 47a2edc193..fb6a83a305 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -32,8 +32,8 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index 21d13512e6..19304c159c 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -32,8 +32,8 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index 24211065c9..7fb857b4b8 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -32,8 +32,8 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index c56c938ce8..2de7e3207f 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -32,8 +32,8 @@ compute         virial all pressure NULL virial
 thermo_style    custom step temp epair ebond eangle edihed eimp &
                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
diff --git a/examples/amoeba/log.5Jul22.ubiquitin.g++.1 b/examples/amoeba/log.5Jul22.ubiquitin.g++.1
new file mode 100644
index 0000000000..fa4a577590
--- /dev/null
+++ b/examples/amoeba/log.5Jul22.ubiquitin.g++.1
@@ -0,0 +1,162 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+# read data file
+
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
+Reading data file ...
+  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9737 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  scanning impropers ...
+  3 = max impropers/atom
+  reading bonds ...
+  6908 bonds
+  reading angles ...
+  5094 angles
+  reading dihedrals ...
+  3297 dihedrals
+  reading impropers ...
+  651 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.003 seconds
+  read_data CPU = 0.042 seconds
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+Skipping section:   AMOEBA Protein Force Field Atom Classes  
+Skipping section:   Torsion-Torsion Parameters  
+Skipping section:   Biopolymer Atom Type Conversions  
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    58 = max # of 1-5 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.004 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            5
+AMOEBA force field settings
+  hal: cut 12 taper 10.8 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 8 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 3196
+Per MPI rank memory allocation (min/avg/max) = 258.3 | 258.3 | 258.3 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
+         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
+         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
+         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
+         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
+         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
+Loop time of 6.52854 on 1 procs for 5 steps with 9737 atoms
+
+Performance: 0.066 ns/day, 362.697 hours/ns, 0.766 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0100839      0.15%
+  Hal     time: 1.54573       23.70%
+  Mpole   time: 0.806911      12.37%
+  Induce  time: 2.63878       40.46%
+  Polar   time: 1.51971       23.30%
+  Total   time: 6.52122     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 6.5212     | 6.5212     | 6.5212     |   0.0 | 99.89
+Bond    | 0.0049597  | 0.0049597  | 0.0049597  |   0.0 |  0.08
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0010627  | 0.0010627  | 0.0010627  |   0.0 |  0.02
+Output  | 0.00032106 | 0.00032106 | 0.00032106 |   0.0 |  0.00
+Modify  | 0.00083249 | 0.00083249 | 0.00083249 |   0.0 |  0.01
+Other   |            | 0.0001265  |            |       |  0.00
+
+Nlocal:           9737 ave        9737 max        9737 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          31511 ave       31511 max       31511 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:     5.6393e+06 ave  5.6393e+06 max  5.6393e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 5639296
+Ave neighs/atom = 579.16155
+Ave special neighs/atom = 3.1364897
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:08
diff --git a/examples/amoeba/log.5Jul22.ubiquitin.g++.4 b/examples/amoeba/log.5Jul22.ubiquitin.g++.4
new file mode 100644
index 0000000000..057fdb5f82
--- /dev/null
+++ b/examples/amoeba/log.5Jul22.ubiquitin.g++.4
@@ -0,0 +1,162 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+# read data file
+
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
+Reading data file ...
+  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  9737 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  scanning impropers ...
+  3 = max impropers/atom
+  reading bonds ...
+  6908 bonds
+  reading angles ...
+  5094 angles
+  reading dihedrals ...
+  3297 dihedrals
+  reading impropers ...
+  651 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.049 seconds
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+Skipping section:   AMOEBA Protein Force Field Atom Classes  
+Skipping section:   Torsion-Torsion Parameters  
+Skipping section:   Biopolymer Atom Type Conversions  
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    58 = max # of 1-5 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            5
+AMOEBA force field settings
+  hal: cut 12 taper 10.8 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 8 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 3196
+Per MPI rank memory allocation (min/avg/max) = 144.2 | 144.7 | 145.4 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
+         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
+         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
+         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
+         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
+         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
+Loop time of 2.20325 on 4 procs for 5 steps with 9737 atoms
+
+Performance: 0.196 ns/day, 122.403 hours/ns, 2.269 timesteps/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0117181      0.53%
+  Hal     time: 0.442973      20.14%
+  Mpole   time: 0.287778      13.09%
+  Induce  time: 0.94261       42.86%
+  Polar   time: 0.514081      23.38%
+  Total   time: 2.19916     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.1991     | 2.1992     | 2.1996     |   0.0 | 99.82
+Bond    | 0.0011873  | 0.0014547  | 0.0016743  |   0.5 |  0.07
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0014371  | 0.0018264  | 0.0020772  |   0.6 |  0.08
+Output  | 0.0002413  | 0.00029218 | 0.00037812 |   0.0 |  0.01
+Modify  | 0.0002694  | 0.00029873 | 0.00032365 |   0.0 |  0.01
+Other   |            | 0.000135   |            |       |  0.01
+
+Nlocal:        2434.25 ave        2498 max        2390 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+Nghost:        16683.2 ave       16765 max       16568 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs:    1.40982e+06 ave 1.52088e+06 max 1.30717e+06 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+
+Total # of neighbors = 5639296
+Ave neighs/atom = 579.16155
+Ave special neighs/atom = 3.1364897
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1 b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
new file mode 100644
index 0000000000..3837b067f7
--- /dev/null
+++ b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
@@ -0,0 +1,150 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# replicate water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 7 taper 6 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 216
+Per MPI rank memory allocation (min/avg/max) = 56.94 | 56.94 | 56.94 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2172.0637      166.82637      83.732524      0              0              250.5589      -1921.5048     -6181.4178     -4772.1682     -6954.8414     -6817.2437     -272.19967      3173.3481      2229.9454    
+        10   105.50186     -2373.7036      136.67877      106.86833      0              0              243.5471      -1926.6873     -8440.8076     -10450.396     -9513.7369     -9664.6007     -301.7395       322.28511      1917.0314    
+        20   143.89822     -2358.363       70.950306      76.775658      0              0              147.72596     -1933.1172     -7370.2083     -7728.5515     -11580.39      -8675.2341     -806.78779      780.67516      2096.34      
+        30   157.22465     -2375.4739      50.393531      87.108003      0              0              137.50153     -1934.7514     -4449.577      -6946.7795     -7865.2165     -4954.2358     -417.69587     -1004.2877     -36.388669    
+        40   150.92481     -2354.1892      78.482464      53.798462      0              0              132.28093     -1930.8371      353.42948     -939.14353     -4636.5062      475.58057     -1073.8523     -1583.9471     -574.21807    
+        50   153.0181      -2388.7322      100.20232      65.813823      0              0              166.01614     -1927.6078      3975.1981      1368.1361      425.64533      3886.0124     -1806.8586     -2534.5272     -2118.2395    
+        60   155.01494     -2364.3168      92.946192      44.248949      0              0              137.19514     -1928.1623      5793.7546      3524.7523      1420.4096      6108.7958     -1536.5261     -2558.8204     -1501.5292    
+        70   166.70755     -2383.503       76.491199      55.01988       0              0              131.51108     -1930.4824      4744.1583      1919.3954      2838.7666      2669.745      -169.21643     -188.08678     -2256.4142    
+        80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
+        90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
+       100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
+Loop time of 9.20176 on 1 procs for 100 steps with 648 atoms
+
+Performance: 0.939 ns/day, 25.560 hours/ns, 10.867 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0197604      0.22%
+  Hal     time: 0.384028       4.18%
+  Mpole   time: 0.939829      10.23%
+  Induce  time: 6.03232       65.64%
+  Polar   time: 1.81401       19.74%
+  Total   time: 9.18998     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.1903     | 9.1903     | 9.1903     |   0.0 | 99.88
+Bond    | 0.0024644  | 0.0024644  | 0.0024644  |   0.0 |  0.03
+Neigh   | 0.0045623  | 0.0045623  | 0.0045623  |   0.0 |  0.05
+Comm    | 0.0024492  | 0.0024492  | 0.0024492  |   0.0 |  0.03
+Output  | 0.00046866 | 0.00046866 | 0.00046866 |   0.0 |  0.01
+Modify  | 0.00071308 | 0.00071308 | 0.00071308 |   0.0 |  0.01
+Other   |            | 0.000819   |            |       |  0.01
+
+Nlocal:            648 ave         648 max         648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4290 ave        4290 max        4290 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          98545 ave       98545 max       98545 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 98545
+Ave neighs/atom = 152.07562
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:09
diff --git a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4 b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
new file mode 100644
index 0000000000..a42f463747
--- /dev/null
+++ b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
@@ -0,0 +1,150 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# replicate water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 7 taper 6 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 216
+Per MPI rank memory allocation (min/avg/max) = 56.38 | 56.38 | 56.38 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2172.0637      166.82637      83.732524      0              0              250.5589      -1921.5048     -6181.4178     -4772.1682     -6954.8414     -6817.2437     -272.19967      3173.3481      2229.9454    
+        10   105.50186     -2373.7036      136.67877      106.86833      0              0              243.5471      -1926.6873     -8440.8076     -10450.396     -9513.7369     -9664.6007     -301.7395       322.28511      1917.0314    
+        20   143.89822     -2358.363       70.950306      76.775658      0              0              147.72596     -1933.1172     -7370.2083     -7728.5515     -11580.39      -8675.2341     -806.78779      780.67516      2096.34      
+        30   157.22465     -2375.4739      50.393531      87.108003      0              0              137.50153     -1934.7514     -4449.577      -6946.7795     -7865.2165     -4954.2358     -417.69587     -1004.2877     -36.388669    
+        40   150.92481     -2354.1892      78.482464      53.798462      0              0              132.28093     -1930.8371      353.42948     -939.14353     -4636.5062      475.58057     -1073.8523     -1583.9471     -574.21807    
+        50   153.0181      -2388.7322      100.20232      65.813823      0              0              166.01614     -1927.6078      3975.1981      1368.1361      425.64533      3886.0124     -1806.8586     -2534.5272     -2118.2395    
+        60   155.01494     -2364.3168      92.946192      44.248949      0              0              137.19514     -1928.1623      5793.7546      3524.7523      1420.4096      6108.7958     -1536.5261     -2558.8204     -1501.5292    
+        70   166.70755     -2383.503       76.491199      55.01988       0              0              131.51108     -1930.4824      4744.1583      1919.3954      2838.7666      2669.745      -169.21643     -188.08678     -2256.4142    
+        80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
+        90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
+       100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
+Loop time of 3.56288 on 4 procs for 100 steps with 648 atoms
+
+Performance: 2.425 ns/day, 9.897 hours/ns, 28.067 timesteps/s
+99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0211994      0.60%
+  Hal     time: 0.112106       3.15%
+  Mpole   time: 0.321265       9.04%
+  Induce  time: 2.48321       69.88%
+  Polar   time: 0.61587       17.33%
+  Total   time: 3.55367     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.5543     | 3.5544     | 3.5544     |   0.0 | 99.76
+Bond    | 0.00084867 | 0.0008661  | 0.00088053 |   0.0 |  0.02
+Neigh   | 0.0014115  | 0.0014132  | 0.0014157  |   0.0 |  0.04
+Comm    | 0.0044654  | 0.0045745  | 0.004671   |   0.1 |  0.13
+Output  | 0.00037263 | 0.00042347 | 0.00054242 |   0.0 |  0.01
+Modify  | 0.00035262 | 0.00036625 | 0.00037678 |   0.0 |  0.01
+Other   |            | 0.0008691  |            |       |  0.02
+
+Nlocal:            162 ave         164 max         159 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+Nghost:         2568.5 ave        2585 max        2544 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Neighs:        24636.2 ave       25226 max       23891 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+
+Total # of neighbors = 98545
+Ave neighs/atom = 152.07562
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/amoeba/log.5Jul22.water_box.hippo.g++.1 b/examples/amoeba/log.5Jul22.water_box.hippo.g++.1
new file mode 100644
index 0000000000..60b16d39c1
--- /dev/null
+++ b/examples/amoeba/log.5Jul22.water_box.hippo.g++.1
@@ -0,0 +1,149 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          1
+run             5
+HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 56.46 | 56.46 | 56.46 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+         1   29.599499     -2189.0009      110.80903      70.640769      0              0              181.4498      -1950.466      -9781.8027     -8491.8338     -11237.523     -10824.225     -316.85579      2724.3099      2103.706     
+         2   77.782401     -2189.0806      26.465487      53.091297      0              0              79.556784     -1959.5139     -5674.5913     -4709.6895     -8454.6227     -7034.3366     -270.02397      1600.8009      1104.5782    
+         3   83.751912     -2189.1561      36.936027      32.349803      0              0              69.285831     -1958.3477      1505.3642      2789.4989     -1919.6532      227.71216      3.4467207      240.18575     -91.250567    
+         4   59.186129     -2195.3882      116.40559      17.314099      0              0              133.71969     -1947.5231      7666.6109      9441.7634      4355.1915      6787.0543      329.33631     -768.83277     -966.66638    
+         5   70.911532     -2215.1422      115.71443      14.75745       0              0              130.47188     -1947.9114      7292.9034      8506.6309      4019.0295      6458.6256      348.80878     -911.32703     -1060.6123    
+Loop time of 0.328811 on 1 procs for 5 steps with 648 atoms
+
+Performance: 1.314 ns/day, 18.267 hours/ns, 15.206 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.000849843    0.26%
+  Repulse time: 0.0386964     11.79%
+  Disp    time: 0.0176955      5.39%
+  Mpole   time: 0.0625716     19.06%
+  Induce  time: 0.122108      37.20%
+  Polar   time: 0.0762897     23.24%
+  Qxfer   time: 0.010031       3.06%
+  Total   time: 0.328242    
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.32826    | 0.32826    | 0.32826    |   0.0 | 99.83
+Bond    | 0.00014786 | 0.00014786 | 0.00014786 |   0.0 |  0.04
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 9.3603e-05 | 9.3603e-05 | 9.3603e-05 |   0.0 |  0.03
+Output  | 0.00022715 | 0.00022715 | 0.00022715 |   0.0 |  0.07
+Modify  | 5.5594e-05 | 5.5594e-05 | 5.5594e-05 |   0.0 |  0.02
+Other   |            | 2.723e-05  |            |       |  0.01
+
+Nlocal:            648 ave         648 max         648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4302 ave        4302 max        4302 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          98585 ave       98585 max       98585 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 98585
+Ave neighs/atom = 152.13735
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.5Jul22.water_box.hippo.g++.4 b/examples/amoeba/log.5Jul22.water_box.hippo.g++.4
new file mode 100644
index 0000000000..a17781a2b5
--- /dev/null
+++ b/examples/amoeba/log.5Jul22.water_box.hippo.g++.4
@@ -0,0 +1,149 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# zero step run
+
+#run             0
+
+# dynamics
+
+fix             1 all nve
+
+thermo          1
+run             5
+HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 55.94 | 55.94 | 55.94 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+         1   29.599499     -2189.0009      110.80903      70.640769      0              0              181.4498      -1950.466      -9781.8027     -8491.8338     -11237.523     -10824.225     -316.85579      2724.3099      2103.706     
+         2   77.782401     -2189.0806      26.465487      53.091297      0              0              79.556784     -1959.5139     -5674.5913     -4709.6895     -8454.6227     -7034.3366     -270.02397      1600.8009      1104.5782    
+         3   83.751912     -2189.1561      36.936027      32.349803      0              0              69.285831     -1958.3477      1505.3642      2789.4989     -1919.6532      227.71216      3.4467207      240.18575     -91.250567    
+         4   59.186129     -2195.3882      116.40559      17.314099      0              0              133.71969     -1947.5231      7666.6109      9441.7634      4355.1915      6787.0543      329.33631     -768.83277     -966.66638    
+         5   70.911532     -2215.1422      115.71443      14.75745       0              0              130.47188     -1947.9114      7292.9034      8506.6309      4019.0295      6458.6256      348.80878     -911.32703     -1060.6123    
+Loop time of 0.122174 on 4 procs for 5 steps with 648 atoms
+
+Performance: 3.536 ns/day, 6.787 hours/ns, 40.925 timesteps/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.00112002     0.93%
+  Repulse time: 0.0120679      9.97%
+  Disp    time: 0.00648732     5.36%
+  Mpole   time: 0.0211822     17.50%
+  Induce  time: 0.0497719     41.12%
+  Polar   time: 0.0274737     22.70%
+  Qxfer   time: 0.00294446     2.43%
+  Total   time: 0.121048    
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.12105    | 0.12112    | 0.12123    |   0.0 | 99.14
+Bond    | 5.27e-05   | 5.9124e-05 | 6.5605e-05 |   0.0 |  0.05
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00038065 | 0.0005645  | 0.00066198 |   0.0 |  0.46
+Output  | 0.00030705 | 0.00035011 | 0.00042646 |   0.0 |  0.29
+Modify  | 2.8994e-05 | 3.163e-05  | 3.6394e-05 |   0.0 |  0.03
+Other   |            | 4.464e-05  |            |       |  0.04
+
+Nlocal:            162 ave         166 max         159 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:        2582.75 ave        2600 max        2559 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs:        24646.2 ave       25106 max       23932 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+
+Total # of neighbors = 98585
+Ave neighs/atom = 152.13735
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.water_dimer.amoeba.1 b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
similarity index 50%
rename from examples/amoeba/log.water_dimer.amoeba.1
rename to examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
index c982de2d9d..f06e3e9380 100644
--- a/examples/amoeba/log.water_dimer.amoeba.1
+++ b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
@@ -1,4 +1,6 @@
-LAMMPS (24 Mar 2022)
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
 # water dimer with AMOEBA or HIPPO
 
 units           real
@@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
+  read_data CPU = 0.003 seconds
 
 # force field
 
@@ -63,8 +65,8 @@ compute         virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
@@ -74,15 +76,15 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
+thermo          1
+run             5
+AMOEBA force field settings
   hal: cut 10 taper 8 vscale 0 0 1 1
   multipole: cut 10 aewald 0 mscale 0 0 0.4 1
   polar: cut 10 aewald 0
          pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
   precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -95,44 +97,39 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 49.59 | 49.59 | 49.59 Mbytes
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+  AMOEBA group count: 2
+Per MPI rank memory allocation (min/avg/max) = 48.33 | 48.33 | 48.33 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
-        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
-        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
-        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
-        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
-        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
-        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
-        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
-        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
-        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
-       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
-Loop time of 0.00655818 on 1 procs for 100 steps with 6 atoms
+         1   3.4764991     -5.1500622      0.021865831    0.65347737     0              0              0.67534321    -4.4229051     -8987.9108     -37684.452      39410.243     -29356.236     -80.130511     -27322.706     -69.79235     
+         2   12.286735     -5.1147506      0.014370337    0.49051077     0              0              0.50488111    -4.4267474     -865.99299     -23430.467      38420.372     -19944.197     -66.155435     -24835.896     -60.583907    
+         3   22.599529     -5.0641035      0.0093422156   0.28736734     0              0              0.29670956    -4.4305695      7832.024      -6436.638       34275.274     -8676.6339     -46.038158     -20245.105     -46.202354    
+         4   30.447598     -5.0072832      0.0076827791   0.11282886     0              0              0.12051164    -4.432979       12374.854      6652.5061      24658.364     -25.4576       -23.025707     -13137.295     -27.801932    
+         5   33.189086     -4.9523094      0.0086012541   0.015399005    0              0              0.024000259   -4.4336573      10023.674      11810.883      8754.5769      3140.658       0.25267021    -3546.6216     -6.83205      
+Loop time of 0.000286908 on 1 procs for 5 steps with 6 atoms
 
-Performance: 1317.439 ns/day, 0.018 hours/ns, 15248.138 timesteps/s
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 1505.709 ns/day, 0.016 hours/ns, 17427.189 timesteps/s
+98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
 
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000126483 0.0233682
-  Hal     time: 0.000471055 8.70292
-  Mpole   time: 0.000619314 11.4421
-  Induce  time: 0.00270856 50.0417
-  Polar   time: 0.00147122 27.1814
-  Total   time: 0.00541261
+AMOEBA timing breakdown:
+  Init    time: 7.417e-06      4.75%
+  Hal     time: 8.458e-06      5.42%
+  Mpole   time: 2.2734e-05    14.57%
+  Induce  time: 7.4016e-05    47.43%
+  Polar   time: 4.2972e-05    27.54%
+  Total   time: 0.00015604  
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.005443   | 0.005443   | 0.005443   |   0.0 | 83.00
-Bond    | 9.6579e-05 | 9.6579e-05 | 9.6579e-05 |   0.0 |  1.47
+Pair    | 0.00015922 | 0.00015922 | 0.00015922 |   0.0 | 55.49
+Bond    | 5.034e-06  | 5.034e-06  | 5.034e-06  |   0.0 |  1.75
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.7434e-05 | 1.7434e-05 | 1.7434e-05 |   0.0 |  0.27
-Output  | 0.0008951  | 0.0008951  | 0.0008951  |   0.0 | 13.65
-Modify  | 5.161e-05  | 5.161e-05  | 5.161e-05  |   0.0 |  0.79
-Other   |            | 5.444e-05  |            |       |  0.83
+Comm    | 8.49e-07   | 8.49e-07   | 8.49e-07   |   0.0 |  0.30
+Output  | 0.00011336 | 0.00011336 | 0.00011336 |   0.0 | 39.51
+Modify  | 2.093e-06  | 2.093e-06  | 2.093e-06  |   0.0 |  0.73
+Other   |            | 6.355e-06  |            |       |  2.21
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_dimer.amoeba.4 b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
similarity index 50%
rename from examples/amoeba/log.water_dimer.amoeba.4
rename to examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
index 026fcfdbcc..285d3512bf 100644
--- a/examples/amoeba/log.water_dimer.amoeba.4
+++ b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
@@ -1,4 +1,6 @@
-LAMMPS (24 Mar 2022)
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
 # water dimer with AMOEBA or HIPPO
 
 units           real
@@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.009 seconds
+  read_data CPU = 0.004 seconds
 
 # force field
 
@@ -63,8 +65,8 @@ compute         virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
@@ -74,15 +76,15 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
+thermo          1
+run             5
+AMOEBA force field settings
   hal: cut 10 taper 8 vscale 0 0 1 1
   multipole: cut 10 aewald 0 mscale 0 0 0.4 1
   polar: cut 10 aewald 0
          pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
   precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -95,44 +97,39 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 49.61 | 49.75 | 49.88 Mbytes
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+  AMOEBA group count: 2
+Per MPI rank memory allocation (min/avg/max) = 48.35 | 48.48 | 48.62 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
-        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
-        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
-        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
-        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
-        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
-        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
-        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
-        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
-        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
-       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
-Loop time of 0.0167554 on 4 procs for 100 steps with 6 atoms
+         1   3.4764991     -5.1500622      0.021865831    0.65347737     0              0              0.67534321    -4.4229051     -8987.9108     -37684.452      39410.243     -29356.236     -80.130511     -27322.706     -69.79235     
+         2   12.286735     -5.1147506      0.014370337    0.49051077     0              0              0.50488111    -4.4267474     -865.99299     -23430.467      38420.372     -19944.197     -66.155435     -24835.896     -60.583907    
+         3   22.599529     -5.0641035      0.0093422156   0.28736734     0              0              0.29670956    -4.4305695      7832.024      -6436.638       34275.274     -8676.6339     -46.038158     -20245.105     -46.202354    
+         4   30.447598     -5.0072832      0.0076827791   0.11282886     0              0              0.12051164    -4.432979       12374.854      6652.5061      24658.364     -25.4576       -23.025707     -13137.295     -27.801932    
+         5   33.189086     -4.9523094      0.0086012541   0.015399005    0              0              0.024000259   -4.4336573      10023.674      11810.883      8754.5769      3140.658       0.25267021    -3546.6216     -6.83205      
+Loop time of 0.000582267 on 4 procs for 5 steps with 6 atoms
 
-Performance: 515.654 ns/day, 0.047 hours/ns, 5968.213 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 741.928 ns/day, 0.032 hours/ns, 8587.130 timesteps/s
+99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
 
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000555846 0.0390251
-  Hal     time: 0.000129733 0.910835
-  Mpole   time: 0.000783914 5.50375
-  Induce  time: 0.0115771 81.2811
-  Polar   time: 0.00118294 8.30522
-  Total   time: 0.0142433
+AMOEBA timing breakdown:
+  Init    time: 1.3264e-05     3.71%
+  Hal     time: 3.16275e-06    0.88%
+  Mpole   time: 2.35955e-05    6.60%
+  Induce  time: 0.000290896   81.33%
+  Polar   time: 2.62723e-05    7.34%
+  Total   time: 0.000357696 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.013911   | 0.014439   | 0.0147     |   0.3 | 86.18
-Bond    | 1.196e-05  | 4.4667e-05 | 8.5848e-05 |   0.0 |  0.27
+Pair    | 0.00036015 | 0.00038587 | 0.00040555 |   0.0 | 66.27
+Bond    | 1.441e-06  | 3.3365e-06 | 5.265e-06  |   0.0 |  0.57
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00060682 | 0.00082002 | 0.001342   |   0.0 |  4.89
-Output  | 0.00098235 | 0.0010281  | 0.0011458  |   0.2 |  6.14
-Modify  | 2.2946e-05 | 3.473e-05  | 4.2983e-05 |   0.0 |  0.21
-Other   |            | 0.0003885  |            |       |  2.32
+Comm    | 2.1512e-05 | 3.3761e-05 | 4.9368e-05 |   0.0 |  5.80
+Output  | 0.00012269 | 0.00014666 | 0.00017989 |   0.0 | 25.19
+Modify  | 1.659e-06  | 2.0448e-06 | 2.275e-06  |   0.0 |  0.35
+Other   |            | 1.059e-05  |            |       |  1.82
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.water_dimer.hippo.1 b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
similarity index 50%
rename from examples/amoeba/log.water_dimer.hippo.1
rename to examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
index 7ec0d856e7..1248c00290 100644
--- a/examples/amoeba/log.water_dimer.hippo.1
+++ b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
@@ -1,4 +1,6 @@
-LAMMPS (24 Mar 2022)
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
 # water dimer with AMOEBA or HIPPO
 
 units           real
@@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
+  read_data CPU = 0.003 seconds
 
 # force field
 
@@ -63,8 +65,8 @@ compute         virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
@@ -74,9 +76,9 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
+thermo          1
+run             5
+HIPPO force field settings
   repulsion: cut 10 taper 8 rscale 0 0 1 1
   qxfer: cut 10 taper 8 mscale 0 0 0.4 1
   dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
@@ -84,7 +86,7 @@ AMOEBA/HIPPO force field settings
   polar: cut 10 aewald 0
          pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
   precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -97,46 +99,41 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 49.15 | 49.15 | 49.15 Mbytes
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+  HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 47.9 | 47.9 | 47.9 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
-        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
-        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
-        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
-        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
-        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
-        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
-        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
-        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
-        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
-       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
-Loop time of 0.00568827 on 1 procs for 100 steps with 6 atoms
+         1   2.8239917     -5.0023563      0.021919009    0.46718        0              0              0.48909901    -4.4711684     -8777.4654     -33285.75       30332.24      -23920.463     -67.159404     -23940.605     -56.913519    
+         2   9.9359188     -4.9806071      0.014704278    0.34344685     0              0              0.35815113    -4.4743705     -1094.2989     -20777.766      32507.918     -16918.53      -57.217298     -21702.479     -51.827962    
+         3   18.15288      -4.9496234      0.010334146    0.19125791     0              0              0.20159205    -4.47748        7115.3453     -5853.149       32274.916     -8557.0355     -41.982111     -17374.865     -42.455978    
+         4   24.248994     -4.9153331      0.0093063079   0.065238074    0              0              0.074544382   -4.4793805      11356.801      5716.9586      25838.412     -2135.3667     -22.820662     -10495.224     -28.045156    
+         5   26.136423     -4.8829114      0.0095061937   0.0039834608   0              0              0.013489654   -4.4798832      9044.3732      10498.874      11345.536      276.34491     -1.1467483     -1185.8556     -8.820154     
+Loop time of 0.000211279 on 1 procs for 5 steps with 6 atoms
 
-Performance: 1518.916 ns/day, 0.016 hours/ns, 17580.041 timesteps/s
-76.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 2044.690 ns/day, 0.012 hours/ns, 23665.390 timesteps/s
+98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
 
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.00011293 0.024348
-  Repulse time: 0.000604058 13.0236
-  Disp    time: 0.000336908 7.26382
-  Mpole   time: 0.000853828 18.4087
-  Induce  time: 0.00158723 34.2211
-  Polar   time: 0.000996193 21.4782
-  Qxfer   time: 0.000142246 3.06686
-  Total   time: 0.00463817
+HIPPO timing breakdown:
+  Init    time: 4.768e-06      4.20%
+  Repulse time: 1.3408e-05    11.81%
+  Disp    time: 9.476e-06      8.35%
+  Mpole   time: 2.1547e-05    18.98%
+  Induce  time: 3.7631e-05    33.14%
+  Polar   time: 2.4333e-05    21.43%
+  Qxfer   time: 2.244e-06      1.98%
+  Total   time: 0.000113542 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0046663  | 0.0046663  | 0.0046663  |   0.0 | 82.03
-Bond    | 7.8168e-05 | 7.8168e-05 | 7.8168e-05 |   0.0 |  1.37
+Pair    | 0.00011535 | 0.00011535 | 0.00011535 |   0.0 | 54.60
+Bond    | 3.239e-06  | 3.239e-06  | 3.239e-06  |   0.0 |  1.53
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.3206e-05 | 1.3206e-05 | 1.3206e-05 |   0.0 |  0.23
-Output  | 0.00084402 | 0.00084402 | 0.00084402 |   0.0 | 14.84
-Modify  | 3.8896e-05 | 3.8896e-05 | 3.8896e-05 |   0.0 |  0.68
-Other   |            | 4.77e-05   |            |       |  0.84
+Comm    | 6.41e-07   | 6.41e-07   | 6.41e-07   |   0.0 |  0.30
+Output  | 8.5752e-05 | 8.5752e-05 | 8.5752e-05 |   0.0 | 40.59
+Modify  | 1.55e-06   | 1.55e-06   | 1.55e-06   |   0.0 |  0.73
+Other   |            | 4.744e-06  |            |       |  2.25
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_dimer.hippo.4 b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
similarity index 51%
rename from examples/amoeba/log.water_dimer.hippo.4
rename to examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
index cd0767ae54..f25f4bed91 100644
--- a/examples/amoeba/log.water_dimer.hippo.4
+++ b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
@@ -1,4 +1,6 @@
-LAMMPS (24 Mar 2022)
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
 # water dimer with AMOEBA or HIPPO
 
 units           real
@@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.009 seconds
+  read_data CPU = 0.004 seconds
 
 # force field
 
@@ -55,7 +57,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
+  special bonds CPU = 0.000 seconds
 
 # thermo output
 
@@ -63,8 +65,8 @@ compute         virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
@@ -74,9 +76,9 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
+thermo          1
+run             5
+HIPPO force field settings
   repulsion: cut 10 taper 8 rscale 0 0 1 1
   qxfer: cut 10 taper 8 mscale 0 0 0.4 1
   dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
@@ -84,7 +86,7 @@ AMOEBA/HIPPO force field settings
   polar: cut 10 aewald 0
          pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
   precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -97,46 +99,41 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 2
-Per MPI rank memory allocation (min/avg/max) = 49.18 | 49.31 | 49.44 Mbytes
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+  HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 47.91 | 48.04 | 48.18 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
-        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
-        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
-        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
-        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
-        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
-        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
-        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
-        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
-        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
-       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
-Loop time of 0.0133873 on 4 procs for 100 steps with 6 atoms
+         1   2.8239917     -5.0023563      0.021919009    0.46718        0              0              0.48909901    -4.4711684     -8777.4654     -33285.75       30332.24      -23920.463     -67.159404     -23940.605     -56.913519    
+         2   9.9359188     -4.9806071      0.014704278    0.34344685     0              0              0.35815113    -4.4743705     -1094.2989     -20777.766      32507.918     -16918.53      -57.217298     -21702.479     -51.827962    
+         3   18.15288      -4.9496234      0.010334146    0.19125791     0              0              0.20159205    -4.47748        7115.3453     -5853.149       32274.916     -8557.0355     -41.982111     -17374.865     -42.455978    
+         4   24.248994     -4.9153331      0.0093063079   0.065238074    0              0              0.074544382   -4.4793805      11356.801      5716.9586      25838.412     -2135.3667     -22.820662     -10495.224     -28.045156    
+         5   26.136423     -4.8829114      0.0095061937   0.0039834608   0              0              0.013489654   -4.4798832      9044.3732      10498.874      11345.536      276.34491     -1.1467483     -1185.8556     -8.820154     
+Loop time of 0.000515971 on 4 procs for 5 steps with 6 atoms
 
-Performance: 645.386 ns/day, 0.037 hours/ns, 7469.744 timesteps/s
-98.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 837.257 ns/day, 0.029 hours/ns, 9690.472 timesteps/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
 
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000581606 0.0545512
-  Repulse time: 0.000622984 5.84322
-  Disp    time: 0.000115637 1.0846
-  Mpole   time: 0.000994723 9.32991
-  Induce  time: 0.00737161 69.1413
-  Polar   time: 0.00091816 8.61179
-  Qxfer   time: 5.1997e-05 0.487701
-  Total   time: 0.0106617
+HIPPO timing breakdown:
+  Init    time: 1.26765e-05    4.09%
+  Repulse time: 1.99082e-05    6.43%
+  Disp    time: 3.16825e-06    1.02%
+  Mpole   time: 3.4956e-05    11.29%
+  Induce  time: 0.000205268   66.29%
+  Polar   time: 3.1924e-05    10.31%
+  Qxfer   time: 1.5545e-06     0.50%
+  Total   time: 0.000309632 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.010579   | 0.010896   | 0.011085   |   0.2 | 81.39
-Bond    | 1.3578e-05 | 4.3855e-05 | 7.6592e-05 |   0.0 |  0.33
+Pair    | 0.0003033  | 0.00032943 | 0.00034747 |   0.0 | 63.85
+Bond    | 1.237e-06  | 2.778e-06  | 4.775e-06  |   0.0 |  0.54
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00058533 | 0.00080957 | 0.0011064  |   0.0 |  6.05
-Output  | 0.0011175  | 0.0011761  | 0.0013051  |   0.2 |  8.78
-Modify  | 2.4304e-05 | 3.4805e-05 | 4.2149e-05 |   0.0 |  0.26
-Other   |            | 0.0004266  |            |       |  3.19
+Comm    | 1.2356e-05 | 3.1848e-05 | 4.3553e-05 |   0.0 |  6.17
+Output  | 0.00012443 | 0.0001412  | 0.00015698 |   0.0 | 27.37
+Modify  | 1.428e-06  | 2.0447e-06 | 2.545e-06  |   0.0 |  0.40
+Other   |            | 8.678e-06  |            |       |  1.68
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.water_hexamer.amoeba.1 b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
similarity index 50%
rename from examples/amoeba/log.water_hexamer.amoeba.1
rename to examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
index 5cfdcf9338..9182a054c6 100644
--- a/examples/amoeba/log.water_hexamer.amoeba.1
+++ b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
@@ -1,4 +1,6 @@
-LAMMPS (24 Mar 2022)
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
 # water hexamer with AMOEBA or HIPPO
 
 units           real
@@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.009 seconds
+  read_data CPU = 0.003 seconds
 
 # force field
 
@@ -63,8 +65,8 @@ compute         virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
@@ -74,15 +76,15 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
+thermo          1
+run             5
+AMOEBA force field settings
   hal: cut 10 taper 8 vscale 0 0 1 1
   multipole: cut 10 aewald 0 mscale 0 0 0.4 1
   polar: cut 10 aewald 0
          pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
   precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -95,43 +97,38 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-  AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 49.53 | 49.53 | 49.53 Mbytes
+  AMOEBA group count: 6
+Per MPI rank memory allocation (min/avg/max) = 48.28 | 48.28 | 48.28 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
-        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
-        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
-        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
-        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
-        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
-        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
-        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
-        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
-        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
-       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
-Loop time of 0.0438592 on 1 procs for 100 steps with 18 atoms
+         1   5.318656      -48.202382      1.5369859      2.1322394      0              0              3.6692253     -44.26364      -20236.446     -20385.617     -23104.961     -17727.152      417.52781      2728.2976      3750.7708    
+         2   14.415671     -47.491537      0.6389772      1.8136212      0              0              2.4525984     -44.308442     -4127.4968      1051.8436     -10980.156     -3832.1256     -2285.3376      2991.8274      2945.888     
+         3   15.996484     -46.59119       0.087228651    1.3862662      0              0              1.4734948     -44.307093      15705.166      28374.161      4124.662       13087.621     -6242.1769      3159.6508      1787.4159    
+         4   10.888785     -45.839064      0.062461924    0.96598997     0              0              1.0284519     -44.258837      30226.38       48920.372      15666.108      25051.837     -9443.9251      2603.8275      435.5257     
+         5   10.58575      -45.503287      0.071817565    0.64254674     0              0              0.71436431    -44.252503      31899.04       51066.283      18170.57       25448.409     -9478.6752      638.72265     -1011.7679    
+Loop time of 0.00100021 on 1 procs for 5 steps with 18 atoms
 
-Performance: 196.994 ns/day, 0.122 hours/ns, 2280.022 timesteps/s
-95.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 431.907 ns/day, 0.056 hours/ns, 4998.925 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000324764 0.00770058
-  Hal     time: 0.00500441 11.8661
-  Mpole   time: 0.00442974 10.5035
-  Induce  time: 0.0210286 49.8617
-  Polar   time: 0.0113696 26.9588
-  Total   time: 0.042174
+AMOEBA timing breakdown:
+  Init    time: 1.2295e-05     1.38%
+  Hal     time: 6.2308e-05     6.98%
+  Mpole   time: 0.000124591   13.97%
+  Induce  time: 0.000432719   48.51%
+  Polar   time: 0.000259676   29.11%
+  Total   time: 0.000892068 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.042221   | 0.042221   | 0.042221   |   0.0 | 96.26
-Bond    | 0.00021632 | 0.00021632 | 0.00021632 |   0.0 |  0.49
+Pair    | 0.00089392 | 0.00089392 | 0.00089392 |   0.0 | 89.37
+Bond    | 6.685e-06  | 6.685e-06  | 6.685e-06  |   0.0 |  0.67
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.6322e-05 | 1.6322e-05 | 1.6322e-05 |   0.0 |  0.04
-Output  | 0.0012472  | 0.0012472  | 0.0012472  |   0.0 |  2.84
-Modify  | 7.9638e-05 | 7.9638e-05 | 7.9638e-05 |   0.0 |  0.18
-Other   |            | 7.889e-05  |            |       |  0.18
+Comm    | 6.67e-07   | 6.67e-07   | 6.67e-07   |   0.0 |  0.07
+Output  | 9.0869e-05 | 9.0869e-05 | 9.0869e-05 |   0.0 |  9.08
+Modify  | 2.517e-06  | 2.517e-06  | 2.517e-06  |   0.0 |  0.25
+Other   |            | 5.561e-06  |            |       |  0.56
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_hexamer.amoeba.4 b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
similarity index 50%
rename from examples/amoeba/log.water_hexamer.amoeba.4
rename to examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
index 3a27656e78..5d1e55ed04 100644
--- a/examples/amoeba/log.water_hexamer.amoeba.4
+++ b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
@@ -1,4 +1,6 @@
-LAMMPS (24 Mar 2022)
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
 # water hexamer with AMOEBA or HIPPO
 
 units           real
@@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
+  read_data CPU = 0.004 seconds
 
 # force field
 
@@ -63,8 +65,8 @@ compute         virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
@@ -74,15 +76,15 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
+thermo          1
+run             5
+AMOEBA force field settings
   hal: cut 10 taper 8 vscale 0 0 1 1
   multipole: cut 10 aewald 0 mscale 0 0 0.4 1
   polar: cut 10 aewald 0
          pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
   precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -95,44 +97,39 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 49.56 | 49.56 | 49.56 Mbytes
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+  AMOEBA group count: 6
+Per MPI rank memory allocation (min/avg/max) = 48.3 | 48.3 | 48.3 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
-        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
-        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
-        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
-        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
-        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
-        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
-        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
-        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
-        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
-       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
-Loop time of 0.0405754 on 4 procs for 100 steps with 18 atoms
+         1   5.318656      -48.202382      1.5369859      2.1322394      0              0              3.6692253     -44.26364      -20236.446     -20385.617     -23104.961     -17727.152      417.52781      2728.2976      3750.7708    
+         2   14.415671     -47.491537      0.6389772      1.8136212      0              0              2.4525984     -44.308442     -4127.4968      1051.8436     -10980.156     -3832.1256     -2285.3376      2991.8274      2945.888     
+         3   15.996484     -46.59119       0.087228651    1.3862662      0              0              1.4734948     -44.307093      15705.166      28374.161      4124.662       13087.621     -6242.1769      3159.6508      1787.4159    
+         4   10.888785     -45.839064      0.062461924    0.96598997     0              0              1.0284519     -44.258837      30226.38       48920.372      15666.108      25051.837     -9443.9251      2603.8275      435.5257     
+         5   10.58575      -45.503287      0.071817565    0.64254674     0              0              0.71436431    -44.252503      31899.04       51066.283      18170.57       25448.409     -9478.6752      638.72265     -1011.7679    
+Loop time of 0.0015204 on 4 procs for 5 steps with 18 atoms
 
-Performance: 212.937 ns/day, 0.113 hours/ns, 2464.547 timesteps/s
-98.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 284.136 ns/day, 0.084 hours/ns, 3288.611 timesteps/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
 
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000756446 0.0198927
-  Hal     time: 0.00120064 3.15739
-  Mpole   time: 0.00338295 8.89637
-  Induce  time: 0.0273688 71.9733
-  Polar   time: 0.00530425 13.9489
-  Total   time: 0.0380263
+AMOEBA timing breakdown:
+  Init    time: 2.00392e-05    1.57%
+  Hal     time: 2.58605e-05    2.02%
+  Mpole   time: 0.000137192   10.74%
+  Induce  time: 0.000858714   67.22%
+  Polar   time: 0.00023507    18.40%
+  Total   time: 0.00127742  
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.03816    | 0.038221   | 0.038312   |   0.0 | 94.20
-Bond    | 7.0759e-05 | 8.5222e-05 | 0.00010449 |   0.0 |  0.21
+Pair    | 0.0012876  | 0.0012913  | 0.0012951  |   0.0 | 84.93
+Bond    | 4.076e-06  | 6.434e-06  | 1.0051e-05 |   0.0 |  0.42
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00065721 | 0.00081724 | 0.00093857 |   0.0 |  2.01
-Output  | 0.0010275  | 0.0010663  | 0.0011758  |   0.2 |  2.63
-Modify  | 3.3884e-05 | 4.422e-05  | 5.7037e-05 |   0.0 |  0.11
-Other   |            | 0.000341   |            |       |  0.84
+Comm    | 1.4924e-05 | 5.9337e-05 | 8.3417e-05 |   0.0 |  3.90
+Output  | 0.00012796 | 0.00014846 | 0.00018928 |   0.0 |  9.76
+Modify  | 2.066e-06  | 2.5358e-06 | 3.07e-06   |   0.0 |  0.17
+Other   |            | 1.236e-05  |            |       |  0.81
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/amoeba/log.water_hexamer.hippo.1 b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
similarity index 51%
rename from examples/amoeba/log.water_hexamer.hippo.1
rename to examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
index 15d107a11b..d2a70d817d 100644
--- a/examples/amoeba/log.water_hexamer.hippo.1
+++ b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
@@ -1,4 +1,6 @@
-LAMMPS (24 Mar 2022)
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
 # water hexamer with AMOEBA or HIPPO
 
 units           real
@@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.007 seconds
+  read_data CPU = 0.004 seconds
 
 # force field
 
@@ -63,8 +65,8 @@ compute         virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
@@ -74,9 +76,9 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
+thermo          1
+run             5
+HIPPO force field settings
   repulsion: cut 10 taper 8 rscale 0 0 1 1
   qxfer: cut 10 taper 8 mscale 0 0 0.4 1
   dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
@@ -84,7 +86,7 @@ AMOEBA/HIPPO force field settings
   polar: cut 10 aewald 0
          pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
   precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -97,45 +99,40 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-  AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 49.1 | 49.1 | 49.1 Mbytes
+  HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 47.84 | 47.84 | 47.84 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
-        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
-        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
-        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
-        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
-        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
-        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
-        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
-        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
-        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
-       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
-Loop time of 0.0399433 on 1 procs for 100 steps with 18 atoms
+         1   7.1819351     -47.135822      1.4553325      1.5620463      0              0              3.0173788     -43.754508     -26763.923     -32046.377     -25919.73      -23012.16       1848.028       3578.5744      5396.0234    
+         2   18.776762     -46.526843      0.46636815     1.2906982      0              0              1.7570664     -43.818287     -6352.6601     -4602.4631     -11460.465     -4789.8629     -1296.5558      3625.7641      4391.7607    
+         3   19.013509     -45.750445      0.043880608    0.9336078      0              0              0.97748841    -43.809471      18351.549      29896.314      6275.5012      17065.39      -6055.8639      3664.6024      3015.6633    
+         4   11.017518     -45.12347       0.24124811     0.58878104     0              0              0.83002915    -43.735142      35358.63       54252.632      19050.919      31719.21      -9822.7607      3160.7845      1520.1368    
+         5   12.143149     -44.904245      0.22320916     0.3270434      0              0              0.55025256    -43.738653      35160.919      53395.572      20272.979      30653.482     -9511.0241      1392.4959      35.692826    
+Loop time of 0.00117792 on 1 procs for 5 steps with 18 atoms
 
-Performance: 216.307 ns/day, 0.111 hours/ns, 2503.548 timesteps/s
-92.6% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 366.749 ns/day, 0.065 hours/ns, 4244.778 timesteps/s
+95.2% CPU use with 1 MPI tasks x 1 OpenMP threads
 
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000295019 0.00770171
-  Repulse time: 0.00594736 15.5261
-  Disp    time: 0.00261218 6.81931
-  Mpole   time: 0.0069314 18.095
-  Induce  time: 0.013694 35.7492
-  Polar   time: 0.00744631 19.4392
-  Qxfer   time: 0.001375 3.58954
-  Total   time: 0.0383057
+HIPPO timing breakdown:
+  Init    time: 1.5876e-05     1.52%
+  Repulse time: 0.000160405   15.32%
+  Disp    time: 5.1301e-05     4.90%
+  Mpole   time: 0.000219996   21.01%
+  Induce  time: 0.000352821   33.70%
+  Polar   time: 0.000218541   20.87%
+  Qxfer   time: 2.7842e-05     2.66%
+  Total   time: 0.00104695  
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.038344   | 0.038344   | 0.038344   |   0.0 | 96.00
-Bond    | 0.00017707 | 0.00017707 | 0.00017707 |   0.0 |  0.44
+Pair    | 0.0010494  | 0.0010494  | 0.0010494  |   0.0 | 89.09
+Bond    | 7.408e-06  | 7.408e-06  | 7.408e-06  |   0.0 |  0.63
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.5549e-05 | 1.5549e-05 | 1.5549e-05 |   0.0 |  0.04
-Output  | 0.0012682  | 0.0012682  | 0.0012682  |   0.0 |  3.18
-Modify  | 7.0869e-05 | 7.0869e-05 | 7.0869e-05 |   0.0 |  0.18
-Other   |            | 6.745e-05  |            |       |  0.17
+Comm    | 1.032e-06  | 1.032e-06  | 1.032e-06  |   0.0 |  0.09
+Output  | 0.00011139 | 0.00011139 | 0.00011139 |   0.0 |  9.46
+Modify  | 2.647e-06  | 2.647e-06  | 2.647e-06  |   0.0 |  0.22
+Other   |            | 6.086e-06  |            |       |  0.52
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.water_hexamer.hippo.4 b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
similarity index 50%
rename from examples/amoeba/log.water_hexamer.hippo.4
rename to examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
index 4b0d913edd..b33c89a1d0 100644
--- a/examples/amoeba/log.water_hexamer.hippo.4
+++ b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
@@ -1,4 +1,6 @@
-LAMMPS (24 Mar 2022)
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
 # water hexamer with AMOEBA or HIPPO
 
 units           real
@@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
+  read_data CPU = 0.003 seconds
 
 # force field
 
@@ -63,8 +65,8 @@ compute         virial all pressure NULL virial
 
 thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
 
-dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
-dump_modify     1 sort id
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
 
 # zero step run
 
@@ -74,9 +76,9 @@ dump_modify     1 sort id
 
 fix             1 all nve
 
-thermo          10
-run             100
-AMOEBA/HIPPO force field settings
+thermo          1
+run             5
+HIPPO force field settings
   repulsion: cut 10 taper 8 rscale 0 0 1 1
   qxfer: cut 10 taper 8 mscale 0 0 0.4 1
   dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
@@ -84,7 +86,7 @@ AMOEBA/HIPPO force field settings
   polar: cut 10 aewald 0
          pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
   precondition: cut 4.5
-  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -97,46 +99,41 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974)
-  AMOEBA/HIPPO group count: 6
-Per MPI rank memory allocation (min/avg/max) = 49.13 | 49.13 | 49.13 Mbytes
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+  HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 47.86 | 47.86 | 47.86 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
-        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
-        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
-        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
-        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
-        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
-        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
-        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
-        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
-        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
-       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
-Loop time of 0.033787 on 4 procs for 100 steps with 18 atoms
+         1   7.1819351     -47.135822      1.4553325      1.5620463      0              0              3.0173788     -43.754508     -26763.923     -32046.377     -25919.73      -23012.16       1848.028       3578.5744      5396.0234    
+         2   18.776762     -46.526843      0.46636815     1.2906982      0              0              1.7570664     -43.818287     -6352.6601     -4602.4631     -11460.465     -4789.8629     -1296.5558      3625.7641      4391.7607    
+         3   19.013509     -45.750445      0.043880608    0.9336078      0              0              0.97748841    -43.809471      18351.549      29896.314      6275.5012      17065.39      -6055.8639      3664.6024      3015.6633    
+         4   11.017518     -45.12347       0.24124811     0.58878104     0              0              0.83002915    -43.735142      35358.63       54252.632      19050.919      31719.21      -9822.7607      3160.7845      1520.1368    
+         5   12.143149     -44.904245      0.22320916     0.3270434      0              0              0.55025256    -43.738653      35160.919      53395.572      20272.979      30653.482     -9511.0241      1392.4959      35.692826    
+Loop time of 0.000850973 on 4 procs for 5 steps with 18 atoms
 
-Performance: 255.719 ns/day, 0.094 hours/ns, 2959.715 timesteps/s
-99.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 507.654 ns/day, 0.047 hours/ns, 5875.629 timesteps/s
+99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
 
-AMEOBA/HIPPO timing breakdown:
-  Init    time: 0.000724905 0.0236438
-  Repulse time: 0.00306516 9.99746
-  Disp    time: 0.000637502 2.07931
-  Mpole   time: 0.00397577 12.9676
-  Induce  time: 0.0181268 59.123
-  Polar   time: 0.00377543 12.3141
-  Qxfer   time: 0.000349256 1.13915
-  Total   time: 0.0306594
+HIPPO timing breakdown:
+  Init    time: 1.6627e-05     2.46%
+  Repulse time: 9.88147e-05   14.60%
+  Disp    time: 1.35375e-05    2.00%
+  Mpole   time: 0.000103418   15.28%
+  Induce  time: 0.000343719   50.80%
+  Polar   time: 9.3749e-05    13.85%
+  Qxfer   time: 6.64925e-06    0.98%
+  Total   time: 0.000676665 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.030576   | 0.030875   | 0.031306   |   0.2 | 91.38
-Bond    | 6.4191e-05 | 7.956e-05  | 0.0001014  |   0.0 |  0.24
+Pair    | 0.00068159 | 0.00068738 | 0.00069496 |   0.0 | 80.78
+Bond    | 3.506e-06  | 3.8025e-06 | 4.338e-06  |   0.0 |  0.45
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00072972 | 0.0012341  | 0.0015501  |   1.0 |  3.65
-Output  | 0.0011293  | 0.0011806  | 0.0012922  |   0.2 |  3.49
-Modify  | 4.0541e-05 | 4.5677e-05 | 5.4304e-05 |   0.0 |  0.14
-Other   |            | 0.0003717  |            |       |  1.10
+Comm    | 1.1451e-05 | 4.4141e-05 | 5.7694e-05 |   0.0 |  5.19
+Output  | 9.6072e-05 | 0.00010517 | 0.00013106 |   0.0 | 12.36
+Modify  | 1.799e-06  | 1.9772e-06 | 2.149e-06  |   0.0 |  0.23
+Other   |            | 8.507e-06  |            |       |  1.00
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1

From 89e09895227e12e3c254d6803f7e9dfc4646a585 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Jul 2022 07:11:09 -0400
Subject: [PATCH 531/585] add UNITS: and DATA: metadata tags to force field
 files

---
 examples/amoeba/amoeba_ubiquitin.prm          |  1 +
 examples/amoeba/amoeba_water.prm              |  1 +
 examples/amoeba/hippo_water.prm               |  1 +
 examples/amoeba/log.5Jul22.ubiquitin.g++.1    | 33 +++++++++--------
 examples/amoeba/log.5Jul22.ubiquitin.g++.4    | 33 +++++++++--------
 .../amoeba/log.5Jul22.water_box.amoeba.g++.1  | 37 ++++++++++---------
 .../amoeba/log.5Jul22.water_box.amoeba.g++.4  | 33 +++++++++--------
 .../amoeba/log.5Jul22.water_box.hippo.g++.1   | 35 +++++++++---------
 .../amoeba/log.5Jul22.water_box.hippo.g++.4   | 35 +++++++++---------
 .../log.5Jul22.water_dimer.amoeba.g++.1       | 31 ++++++++--------
 .../log.5Jul22.water_dimer.amoeba.g++.4       | 31 ++++++++--------
 .../amoeba/log.5Jul22.water_dimer.hippo.g++.1 | 33 +++++++++--------
 .../amoeba/log.5Jul22.water_dimer.hippo.g++.4 | 35 +++++++++---------
 .../log.5Jul22.water_hexamer.amoeba.g++.1     | 29 ++++++++-------
 .../log.5Jul22.water_hexamer.amoeba.g++.4     | 31 ++++++++--------
 .../log.5Jul22.water_hexamer.hippo.g++.1      | 37 ++++++++++---------
 .../log.5Jul22.water_hexamer.hippo.g++.4      | 37 ++++++++++---------
 17 files changed, 245 insertions(+), 228 deletions(-)

diff --git a/examples/amoeba/amoeba_ubiquitin.prm b/examples/amoeba/amoeba_ubiquitin.prm
index 1ada1036ef..79cd9e37df 100644
--- a/examples/amoeba/amoeba_ubiquitin.prm
+++ b/examples/amoeba/amoeba_ubiquitin.prm
@@ -1,3 +1,4 @@
+!! DATE: 2022-07-05  UNITS: real
 
       ##############################
       ##                          ##
diff --git a/examples/amoeba/amoeba_water.prm b/examples/amoeba/amoeba_water.prm
index 7e46d4dbb9..5cb5a757d8 100644
--- a/examples/amoeba/amoeba_water.prm
+++ b/examples/amoeba/amoeba_water.prm
@@ -1,3 +1,4 @@
+!! DATE: 2022-07-05  UNITS: real
 
       ##############################
       ##                          ##
diff --git a/examples/amoeba/hippo_water.prm b/examples/amoeba/hippo_water.prm
index 4962dc1758..8cd658b4f3 100644
--- a/examples/amoeba/hippo_water.prm
+++ b/examples/amoeba/hippo_water.prm
@@ -1,3 +1,4 @@
+!! DATE: 2022-07-05  UNITS: real
 
       ##############################
       ##                          ##
diff --git a/examples/amoeba/log.5Jul22.ubiquitin.g++.1 b/examples/amoeba/log.5Jul22.ubiquitin.g++.1
index fa4a577590..74019ccdf9 100644
--- a/examples/amoeba/log.5Jul22.ubiquitin.g++.1
+++ b/examples/amoeba/log.5Jul22.ubiquitin.g++.1
@@ -57,10 +57,11 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     21 = max # of special neighbors
   special bonds CPU = 0.003 seconds
-  read_data CPU = 0.042 seconds
+  read_data CPU = 0.077 seconds
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+Reading potential file amoeba_ubiquitin.prm with DATE: 2022-07-05
 Skipping section:   AMOEBA Protein Force Field Atom Classes  
 Skipping section:   Torsion-Torsion Parameters  
 Skipping section:   Biopolymer Atom Type Conversions  
@@ -74,7 +75,7 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     58 = max # of 1-5 neighbors
     21 = max # of special neighbors
-  special bonds CPU = 0.004 seconds
+  special bonds CPU = 0.005 seconds
 
 # thermo output
 
@@ -123,29 +124,29 @@ Per MPI rank memory allocation (min/avg/max) = 258.3 | 258.3 | 258.3 Mbytes
          3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
          4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
          5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
-Loop time of 6.52854 on 1 procs for 5 steps with 9737 atoms
+Loop time of 6.65546 on 1 procs for 5 steps with 9737 atoms
 
-Performance: 0.066 ns/day, 362.697 hours/ns, 0.766 timesteps/s
+Performance: 0.065 ns/day, 369.748 hours/ns, 0.751 timesteps/s
 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0100839      0.15%
-  Hal     time: 1.54573       23.70%
-  Mpole   time: 0.806911      12.37%
-  Induce  time: 2.63878       40.46%
-  Polar   time: 1.51971       23.30%
-  Total   time: 6.52122     
+  Init    time: 0.0105468      0.16%
+  Hal     time: 1.57051       23.62%
+  Mpole   time: 0.805631      12.12%
+  Induce  time: 2.69099       40.48%
+  Polar   time: 1.57015       23.62%
+  Total   time: 6.64783     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 6.5212     | 6.5212     | 6.5212     |   0.0 | 99.89
-Bond    | 0.0049597  | 0.0049597  | 0.0049597  |   0.0 |  0.08
+Pair    | 6.6478     | 6.6478     | 6.6478     |   0.0 | 99.89
+Bond    | 0.0052138  | 0.0052138  | 0.0052138  |   0.0 |  0.08
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0010627  | 0.0010627  | 0.0010627  |   0.0 |  0.02
-Output  | 0.00032106 | 0.00032106 | 0.00032106 |   0.0 |  0.00
-Modify  | 0.00083249 | 0.00083249 | 0.00083249 |   0.0 |  0.01
-Other   |            | 0.0001265  |            |       |  0.00
+Comm    | 0.0010535  | 0.0010535  | 0.0010535  |   0.0 |  0.02
+Output  | 0.00033674 | 0.00033674 | 0.00033674 |   0.0 |  0.01
+Modify  | 0.00085639 | 0.00085639 | 0.00085639 |   0.0 |  0.01
+Other   |            | 0.000145   |            |       |  0.00
 
 Nlocal:           9737 ave        9737 max        9737 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.ubiquitin.g++.4 b/examples/amoeba/log.5Jul22.ubiquitin.g++.4
index 057fdb5f82..fed3f9896e 100644
--- a/examples/amoeba/log.5Jul22.ubiquitin.g++.4
+++ b/examples/amoeba/log.5Jul22.ubiquitin.g++.4
@@ -57,10 +57,11 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     21 = max # of special neighbors
   special bonds CPU = 0.001 seconds
-  read_data CPU = 0.049 seconds
+  read_data CPU = 0.036 seconds
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+Reading potential file amoeba_ubiquitin.prm with DATE: 2022-07-05
 Skipping section:   AMOEBA Protein Force Field Atom Classes  
 Skipping section:   Torsion-Torsion Parameters  
 Skipping section:   Biopolymer Atom Type Conversions  
@@ -123,29 +124,29 @@ Per MPI rank memory allocation (min/avg/max) = 144.2 | 144.7 | 145.4 Mbytes
          3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
          4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
          5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
-Loop time of 2.20325 on 4 procs for 5 steps with 9737 atoms
+Loop time of 2.1516 on 4 procs for 5 steps with 9737 atoms
 
-Performance: 0.196 ns/day, 122.403 hours/ns, 2.269 timesteps/s
-99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.201 ns/day, 119.533 hours/ns, 2.324 timesteps/s
+99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0117181      0.53%
-  Hal     time: 0.442973      20.14%
-  Mpole   time: 0.287778      13.09%
-  Induce  time: 0.94261       42.86%
-  Polar   time: 0.514081      23.38%
-  Total   time: 2.19916     
+  Init    time: 0.0116891      0.54%
+  Hal     time: 0.423411      19.72%
+  Mpole   time: 0.269917      12.57%
+  Induce  time: 0.929983      43.30%
+  Polar   time: 0.512586      23.87%
+  Total   time: 2.14759     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.1991     | 2.1992     | 2.1996     |   0.0 | 99.82
-Bond    | 0.0011873  | 0.0014547  | 0.0016743  |   0.5 |  0.07
+Pair    | 2.1477     | 2.1477     | 2.1477     |   0.0 | 99.82
+Bond    | 0.001184   | 0.0014529  | 0.0016771  |   0.5 |  0.07
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0014371  | 0.0018264  | 0.0020772  |   0.6 |  0.08
-Output  | 0.0002413  | 0.00029218 | 0.00037812 |   0.0 |  0.01
-Modify  | 0.0002694  | 0.00029873 | 0.00032365 |   0.0 |  0.01
-Other   |            | 0.000135   |            |       |  0.01
+Comm    | 0.0015356  | 0.0017027  | 0.001922   |   0.4 |  0.08
+Output  | 0.00027025 | 0.0003219  | 0.00040484 |   0.0 |  0.01
+Modify  | 0.00028633 | 0.00030716 | 0.00032386 |   0.0 |  0.01
+Other   |            | 0.0001328  |            |       |  0.01
 
 Nlocal:        2434.25 ave        2498 max        2390 min
 Histogram: 1 1 0 0 1 0 0 0 0 1
diff --git a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1 b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
index 3837b067f7..23b9fee06f 100644
--- a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
+++ b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
@@ -40,13 +40,14 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.004 seconds
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.012 seconds
 
 # force field
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -57,7 +58,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
+  special bonds CPU = 0.001 seconds
 
 # thermo output
 
@@ -111,29 +112,29 @@ Per MPI rank memory allocation (min/avg/max) = 56.94 | 56.94 | 56.94 Mbytes
         80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
         90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
        100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
-Loop time of 9.20176 on 1 procs for 100 steps with 648 atoms
+Loop time of 9.23157 on 1 procs for 100 steps with 648 atoms
 
-Performance: 0.939 ns/day, 25.560 hours/ns, 10.867 timesteps/s
+Performance: 0.936 ns/day, 25.643 hours/ns, 10.832 timesteps/s
 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0197604      0.22%
-  Hal     time: 0.384028       4.18%
-  Mpole   time: 0.939829      10.23%
-  Induce  time: 6.03232       65.64%
-  Polar   time: 1.81401       19.74%
-  Total   time: 9.18998     
+  Init    time: 0.0194993      0.21%
+  Hal     time: 0.383028       4.15%
+  Mpole   time: 0.935775      10.15%
+  Induce  time: 6.06306       65.76%
+  Polar   time: 1.81839       19.72%
+  Total   time: 9.21978     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 9.1903     | 9.1903     | 9.1903     |   0.0 | 99.88
-Bond    | 0.0024644  | 0.0024644  | 0.0024644  |   0.0 |  0.03
-Neigh   | 0.0045623  | 0.0045623  | 0.0045623  |   0.0 |  0.05
-Comm    | 0.0024492  | 0.0024492  | 0.0024492  |   0.0 |  0.03
-Output  | 0.00046866 | 0.00046866 | 0.00046866 |   0.0 |  0.01
-Modify  | 0.00071308 | 0.00071308 | 0.00071308 |   0.0 |  0.01
-Other   |            | 0.000819   |            |       |  0.01
+Pair    | 9.2201     | 9.2201     | 9.2201     |   0.0 | 99.88
+Bond    | 0.0024949  | 0.0024949  | 0.0024949  |   0.0 |  0.03
+Neigh   | 0.0046051  | 0.0046051  | 0.0046051  |   0.0 |  0.05
+Comm    | 0.0023611  | 0.0023611  | 0.0023611  |   0.0 |  0.03
+Output  | 0.00045516 | 0.00045516 | 0.00045516 |   0.0 |  0.00
+Modify  | 0.00070554 | 0.00070554 | 0.00070554 |   0.0 |  0.01
+Other   |            | 0.0008327  |            |       |  0.01
 
 Nlocal:            648 ave         648 max         648 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4 b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
index a42f463747..1db1f9abee 100644
--- a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
+++ b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
@@ -41,12 +41,13 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.004 seconds
+  read_data CPU = 0.005 seconds
 
 # force field
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -111,29 +112,29 @@ Per MPI rank memory allocation (min/avg/max) = 56.38 | 56.38 | 56.38 Mbytes
         80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
         90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
        100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
-Loop time of 3.56288 on 4 procs for 100 steps with 648 atoms
+Loop time of 3.62992 on 4 procs for 100 steps with 648 atoms
 
-Performance: 2.425 ns/day, 9.897 hours/ns, 28.067 timesteps/s
+Performance: 2.380 ns/day, 10.083 hours/ns, 27.549 timesteps/s
 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0211994      0.60%
-  Hal     time: 0.112106       3.15%
-  Mpole   time: 0.321265       9.04%
-  Induce  time: 2.48321       69.88%
-  Polar   time: 0.61587       17.33%
-  Total   time: 3.55367     
+  Init    time: 0.0211291      0.58%
+  Hal     time: 0.114718       3.17%
+  Mpole   time: 0.329891       9.11%
+  Induce  time: 2.5339        69.99%
+  Polar   time: 0.620639      17.14%
+  Total   time: 3.6203      
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.5543     | 3.5544     | 3.5544     |   0.0 | 99.76
-Bond    | 0.00084867 | 0.0008661  | 0.00088053 |   0.0 |  0.02
-Neigh   | 0.0014115  | 0.0014132  | 0.0014157  |   0.0 |  0.04
-Comm    | 0.0044654  | 0.0045745  | 0.004671   |   0.1 |  0.13
-Output  | 0.00037263 | 0.00042347 | 0.00054242 |   0.0 |  0.01
-Modify  | 0.00035262 | 0.00036625 | 0.00037678 |   0.0 |  0.01
-Other   |            | 0.0008691  |            |       |  0.02
+Pair    | 3.6209     | 3.621      | 3.6211     |   0.0 | 99.75
+Bond    | 0.00085544 | 0.00087038 | 0.00090469 |   0.0 |  0.02
+Neigh   | 0.0014354  | 0.0014405  | 0.0014453  |   0.0 |  0.04
+Comm    | 0.004823   | 0.0048746  | 0.0049092  |   0.0 |  0.13
+Output  | 0.00038727 | 0.00043628 | 0.00055233 |   0.0 |  0.01
+Modify  | 0.00033814 | 0.0003491  | 0.00037267 |   0.0 |  0.01
+Other   |            | 0.0009691  |            |       |  0.03
 
 Nlocal:            162 ave         164 max         159 min
 Histogram: 1 0 0 0 0 0 1 0 1 1
diff --git a/examples/amoeba/log.5Jul22.water_box.hippo.g++.1 b/examples/amoeba/log.5Jul22.water_box.hippo.g++.1
index 60b16d39c1..1c998687f4 100644
--- a/examples/amoeba/log.5Jul22.water_box.hippo.g++.1
+++ b/examples/amoeba/log.5Jul22.water_box.hippo.g++.1
@@ -47,6 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water_box.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -108,31 +109,31 @@ Per MPI rank memory allocation (min/avg/max) = 56.46 | 56.46 | 56.46 Mbytes
          3   83.751912     -2189.1561      36.936027      32.349803      0              0              69.285831     -1958.3477      1505.3642      2789.4989     -1919.6532      227.71216      3.4467207      240.18575     -91.250567    
          4   59.186129     -2195.3882      116.40559      17.314099      0              0              133.71969     -1947.5231      7666.6109      9441.7634      4355.1915      6787.0543      329.33631     -768.83277     -966.66638    
          5   70.911532     -2215.1422      115.71443      14.75745       0              0              130.47188     -1947.9114      7292.9034      8506.6309      4019.0295      6458.6256      348.80878     -911.32703     -1060.6123    
-Loop time of 0.328811 on 1 procs for 5 steps with 648 atoms
+Loop time of 0.326218 on 1 procs for 5 steps with 648 atoms
 
-Performance: 1.314 ns/day, 18.267 hours/ns, 15.206 timesteps/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 1.324 ns/day, 18.123 hours/ns, 15.327 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 0.000849843    0.26%
-  Repulse time: 0.0386964     11.79%
-  Disp    time: 0.0176955      5.39%
-  Mpole   time: 0.0625716     19.06%
-  Induce  time: 0.122108      37.20%
-  Polar   time: 0.0762897     23.24%
-  Qxfer   time: 0.010031       3.06%
-  Total   time: 0.328242    
+  Init    time: 0.000842282    0.26%
+  Repulse time: 0.0383544     11.78%
+  Disp    time: 0.0173558      5.33%
+  Mpole   time: 0.0613861     18.85%
+  Induce  time: 0.121337      37.26%
+  Polar   time: 0.0763061     23.43%
+  Qxfer   time: 0.0101016      3.10%
+  Total   time: 0.325683    
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.32826    | 0.32826    | 0.32826    |   0.0 | 99.83
-Bond    | 0.00014786 | 0.00014786 | 0.00014786 |   0.0 |  0.04
+Pair    | 0.3257     | 0.3257     | 0.3257     |   0.0 | 99.84
+Bond    | 0.00013737 | 0.00013737 | 0.00013737 |   0.0 |  0.04
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 9.3603e-05 | 9.3603e-05 | 9.3603e-05 |   0.0 |  0.03
-Output  | 0.00022715 | 0.00022715 | 0.00022715 |   0.0 |  0.07
-Modify  | 5.5594e-05 | 5.5594e-05 | 5.5594e-05 |   0.0 |  0.02
-Other   |            | 2.723e-05  |            |       |  0.01
+Comm    | 0.0001122  | 0.0001122  | 0.0001122  |   0.0 |  0.03
+Output  | 0.00020981 | 0.00020981 | 0.00020981 |   0.0 |  0.06
+Modify  | 3.4058e-05 | 3.4058e-05 | 3.4058e-05 |   0.0 |  0.01
+Other   |            | 2.595e-05  |            |       |  0.01
 
 Nlocal:            648 ave         648 max         648 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_box.hippo.g++.4 b/examples/amoeba/log.5Jul22.water_box.hippo.g++.4
index a17781a2b5..80730c0301 100644
--- a/examples/amoeba/log.5Jul22.water_box.hippo.g++.4
+++ b/examples/amoeba/log.5Jul22.water_box.hippo.g++.4
@@ -47,6 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water_box.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -108,31 +109,31 @@ Per MPI rank memory allocation (min/avg/max) = 55.94 | 55.94 | 55.94 Mbytes
          3   83.751912     -2189.1561      36.936027      32.349803      0              0              69.285831     -1958.3477      1505.3642      2789.4989     -1919.6532      227.71216      3.4467207      240.18575     -91.250567    
          4   59.186129     -2195.3882      116.40559      17.314099      0              0              133.71969     -1947.5231      7666.6109      9441.7634      4355.1915      6787.0543      329.33631     -768.83277     -966.66638    
          5   70.911532     -2215.1422      115.71443      14.75745       0              0              130.47188     -1947.9114      7292.9034      8506.6309      4019.0295      6458.6256      348.80878     -911.32703     -1060.6123    
-Loop time of 0.122174 on 4 procs for 5 steps with 648 atoms
+Loop time of 0.122 on 4 procs for 5 steps with 648 atoms
 
-Performance: 3.536 ns/day, 6.787 hours/ns, 40.925 timesteps/s
-98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 3.541 ns/day, 6.778 hours/ns, 40.984 timesteps/s
+98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 0.00112002     0.93%
-  Repulse time: 0.0120679      9.97%
-  Disp    time: 0.00648732     5.36%
-  Mpole   time: 0.0211822     17.50%
-  Induce  time: 0.0497719     41.12%
-  Polar   time: 0.0274737     22.70%
-  Qxfer   time: 0.00294446     2.43%
-  Total   time: 0.121048    
+  Init    time: 0.000810221    0.67%
+  Repulse time: 0.0125366     10.36%
+  Disp    time: 0.00623213     5.15%
+  Mpole   time: 0.0210595     17.40%
+  Induce  time: 0.0506279     41.83%
+  Polar   time: 0.026832      22.17%
+  Qxfer   time: 0.00292863     2.42%
+  Total   time: 0.121027    
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.12105    | 0.12112    | 0.12123    |   0.0 | 99.14
-Bond    | 5.27e-05   | 5.9124e-05 | 6.5605e-05 |   0.0 |  0.05
+Pair    | 0.12089    | 0.12109    | 0.12131    |   0.0 | 99.25
+Bond    | 4.8642e-05 | 5.2114e-05 | 6.0555e-05 |   0.0 |  0.04
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00038065 | 0.0005645  | 0.00066198 |   0.0 |  0.46
-Output  | 0.00030705 | 0.00035011 | 0.00042646 |   0.0 |  0.29
-Modify  | 2.8994e-05 | 3.163e-05  | 3.6394e-05 |   0.0 |  0.03
-Other   |            | 4.464e-05  |            |       |  0.04
+Comm    | 0.00035781 | 0.00058015 | 0.00076608 |   0.0 |  0.48
+Output  | 0.0001878  | 0.00022879 | 0.00026441 |   0.0 |  0.19
+Modify  | 1.7668e-05 | 1.8481e-05 | 1.9751e-05 |   0.0 |  0.02
+Other   |            | 3.389e-05  |            |       |  0.03
 
 Nlocal:            162 ave         166 max         159 min
 Histogram: 2 0 0 0 0 0 0 1 0 1
diff --git a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1 b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
index f06e3e9380..c9aa2ba0a1 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
+++ b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
@@ -47,6 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -107,29 +108,29 @@ Per MPI rank memory allocation (min/avg/max) = 48.33 | 48.33 | 48.33 Mbytes
          3   22.599529     -5.0641035      0.0093422156   0.28736734     0              0              0.29670956    -4.4305695      7832.024      -6436.638       34275.274     -8676.6339     -46.038158     -20245.105     -46.202354    
          4   30.447598     -5.0072832      0.0076827791   0.11282886     0              0              0.12051164    -4.432979       12374.854      6652.5061      24658.364     -25.4576       -23.025707     -13137.295     -27.801932    
          5   33.189086     -4.9523094      0.0086012541   0.015399005    0              0              0.024000259   -4.4336573      10023.674      11810.883      8754.5769      3140.658       0.25267021    -3546.6216     -6.83205      
-Loop time of 0.000286908 on 1 procs for 5 steps with 6 atoms
+Loop time of 0.000214688 on 1 procs for 5 steps with 6 atoms
 
-Performance: 1505.709 ns/day, 0.016 hours/ns, 17427.189 timesteps/s
-98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 2012.222 ns/day, 0.012 hours/ns, 23289.611 timesteps/s
+65.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 7.417e-06      4.75%
-  Hal     time: 8.458e-06      5.42%
-  Mpole   time: 2.2734e-05    14.57%
-  Induce  time: 7.4016e-05    47.43%
-  Polar   time: 4.2972e-05    27.54%
-  Total   time: 0.00015604  
+  Init    time: 5.306e-06      4.54%
+  Hal     time: 6.681e-06      5.72%
+  Mpole   time: 1.6221e-05    13.88%
+  Induce  time: 5.6723e-05    48.54%
+  Polar   time: 3.1532e-05    26.98%
+  Total   time: 0.000116854 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00015922 | 0.00015922 | 0.00015922 |   0.0 | 55.49
-Bond    | 5.034e-06  | 5.034e-06  | 5.034e-06  |   0.0 |  1.75
+Pair    | 0.00011888 | 0.00011888 | 0.00011888 |   0.0 | 55.37
+Bond    | 3.797e-06  | 3.797e-06  | 3.797e-06  |   0.0 |  1.77
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 8.49e-07   | 8.49e-07   | 8.49e-07   |   0.0 |  0.30
-Output  | 0.00011336 | 0.00011336 | 0.00011336 |   0.0 | 39.51
-Modify  | 2.093e-06  | 2.093e-06  | 2.093e-06  |   0.0 |  0.73
-Other   |            | 6.355e-06  |            |       |  2.21
+Comm    | 7.24e-07   | 7.24e-07   | 7.24e-07   |   0.0 |  0.34
+Output  | 8.4738e-05 | 8.4738e-05 | 8.4738e-05 |   0.0 | 39.47
+Modify  | 1.53e-06   | 1.53e-06   | 1.53e-06   |   0.0 |  0.71
+Other   |            | 5.022e-06  |            |       |  2.34
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4 b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
index 285d3512bf..94901fdf24 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
+++ b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
@@ -47,6 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -107,29 +108,29 @@ Per MPI rank memory allocation (min/avg/max) = 48.35 | 48.48 | 48.62 Mbytes
          3   22.599529     -5.0641035      0.0093422156   0.28736734     0              0              0.29670956    -4.4305695      7832.024      -6436.638       34275.274     -8676.6339     -46.038158     -20245.105     -46.202354    
          4   30.447598     -5.0072832      0.0076827791   0.11282886     0              0              0.12051164    -4.432979       12374.854      6652.5061      24658.364     -25.4576       -23.025707     -13137.295     -27.801932    
          5   33.189086     -4.9523094      0.0086012541   0.015399005    0              0              0.024000259   -4.4336573      10023.674      11810.883      8754.5769      3140.658       0.25267021    -3546.6216     -6.83205      
-Loop time of 0.000582267 on 4 procs for 5 steps with 6 atoms
+Loop time of 0.000598353 on 4 procs for 5 steps with 6 atoms
 
-Performance: 741.928 ns/day, 0.032 hours/ns, 8587.130 timesteps/s
-99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 721.982 ns/day, 0.033 hours/ns, 8356.278 timesteps/s
+98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 1.3264e-05     3.71%
-  Hal     time: 3.16275e-06    0.88%
-  Mpole   time: 2.35955e-05    6.60%
-  Induce  time: 0.000290896   81.33%
-  Polar   time: 2.62723e-05    7.34%
-  Total   time: 0.000357696 
+  Init    time: 1.3678e-05     3.81%
+  Hal     time: 3.5045e-06     0.97%
+  Mpole   time: 2.3748e-05     6.61%
+  Induce  time: 0.000284514   79.15%
+  Polar   time: 3.3521e-05     9.33%
+  Total   time: 0.000359445 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00036015 | 0.00038587 | 0.00040555 |   0.0 | 66.27
-Bond    | 1.441e-06  | 3.3365e-06 | 5.265e-06  |   0.0 |  0.57
+Pair    | 0.00035282 | 0.00038565 | 0.00040584 |   0.0 | 64.45
+Bond    | 1.637e-06  | 3.2485e-06 | 4.816e-06  |   0.0 |  0.54
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 2.1512e-05 | 3.3761e-05 | 4.9368e-05 |   0.0 |  5.80
-Output  | 0.00012269 | 0.00014666 | 0.00017989 |   0.0 | 25.19
-Modify  | 1.659e-06  | 2.0448e-06 | 2.275e-06  |   0.0 |  0.35
-Other   |            | 1.059e-05  |            |       |  1.82
+Comm    | 1.4157e-05 | 3.2696e-05 | 5.1431e-05 |   0.0 |  5.46
+Output  | 0.00014589 | 0.0001627  | 0.00018978 |   0.0 | 27.19
+Modify  | 1.649e-06  | 2.0097e-06 | 2.209e-06  |   0.0 |  0.34
+Other   |            | 1.205e-05  |            |       |  2.01
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1 b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
index 1248c00290..dccb8dee21 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
+++ b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
@@ -47,6 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -109,31 +110,31 @@ Per MPI rank memory allocation (min/avg/max) = 47.9 | 47.9 | 47.9 Mbytes
          3   18.15288      -4.9496234      0.010334146    0.19125791     0              0              0.20159205    -4.47748        7115.3453     -5853.149       32274.916     -8557.0355     -41.982111     -17374.865     -42.455978    
          4   24.248994     -4.9153331      0.0093063079   0.065238074    0              0              0.074544382   -4.4793805      11356.801      5716.9586      25838.412     -2135.3667     -22.820662     -10495.224     -28.045156    
          5   26.136423     -4.8829114      0.0095061937   0.0039834608   0              0              0.013489654   -4.4798832      9044.3732      10498.874      11345.536      276.34491     -1.1467483     -1185.8556     -8.820154     
-Loop time of 0.000211279 on 1 procs for 5 steps with 6 atoms
+Loop time of 0.000210439 on 1 procs for 5 steps with 6 atoms
 
-Performance: 2044.690 ns/day, 0.012 hours/ns, 23665.390 timesteps/s
+Performance: 2052.851 ns/day, 0.012 hours/ns, 23759.854 timesteps/s
 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 4.768e-06      4.20%
-  Repulse time: 1.3408e-05    11.81%
-  Disp    time: 9.476e-06      8.35%
-  Mpole   time: 2.1547e-05    18.98%
-  Induce  time: 3.7631e-05    33.14%
-  Polar   time: 2.4333e-05    21.43%
-  Qxfer   time: 2.244e-06      1.98%
-  Total   time: 0.000113542 
+  Init    time: 5.006e-06      4.58%
+  Repulse time: 1.3587e-05    12.42%
+  Disp    time: 5.471e-06      5.00%
+  Mpole   time: 2.1321e-05    19.49%
+  Induce  time: 3.7665e-05    34.43%
+  Polar   time: 2.3919e-05    21.87%
+  Qxfer   time: 2.295e-06      2.10%
+  Total   time: 0.000109391 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00011535 | 0.00011535 | 0.00011535 |   0.0 | 54.60
-Bond    | 3.239e-06  | 3.239e-06  | 3.239e-06  |   0.0 |  1.53
+Pair    | 0.00011125 | 0.00011125 | 0.00011125 |   0.0 | 52.86
+Bond    | 3.062e-06  | 3.062e-06  | 3.062e-06  |   0.0 |  1.46
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 6.41e-07   | 6.41e-07   | 6.41e-07   |   0.0 |  0.30
-Output  | 8.5752e-05 | 8.5752e-05 | 8.5752e-05 |   0.0 | 40.59
-Modify  | 1.55e-06   | 1.55e-06   | 1.55e-06   |   0.0 |  0.73
-Other   |            | 4.744e-06  |            |       |  2.25
+Comm    | 6.3e-07    | 6.3e-07    | 6.3e-07    |   0.0 |  0.30
+Output  | 8.8087e-05 | 8.8087e-05 | 8.8087e-05 |   0.0 | 41.86
+Modify  | 1.664e-06  | 1.664e-06  | 1.664e-06  |   0.0 |  0.79
+Other   |            | 5.749e-06  |            |       |  2.73
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4 b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
index f25f4bed91..3758759b7a 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
+++ b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
@@ -47,6 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -109,31 +110,31 @@ Per MPI rank memory allocation (min/avg/max) = 47.91 | 48.04 | 48.18 Mbytes
          3   18.15288      -4.9496234      0.010334146    0.19125791     0              0              0.20159205    -4.47748        7115.3453     -5853.149       32274.916     -8557.0355     -41.982111     -17374.865     -42.455978    
          4   24.248994     -4.9153331      0.0093063079   0.065238074    0              0              0.074544382   -4.4793805      11356.801      5716.9586      25838.412     -2135.3667     -22.820662     -10495.224     -28.045156    
          5   26.136423     -4.8829114      0.0095061937   0.0039834608   0              0              0.013489654   -4.4798832      9044.3732      10498.874      11345.536      276.34491     -1.1467483     -1185.8556     -8.820154     
-Loop time of 0.000515971 on 4 procs for 5 steps with 6 atoms
+Loop time of 0.000488464 on 4 procs for 5 steps with 6 atoms
 
-Performance: 837.257 ns/day, 0.029 hours/ns, 9690.472 timesteps/s
-99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 884.405 ns/day, 0.027 hours/ns, 10236.169 timesteps/s
+70.9% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 1.26765e-05    4.09%
-  Repulse time: 1.99082e-05    6.43%
-  Disp    time: 3.16825e-06    1.02%
-  Mpole   time: 3.4956e-05    11.29%
-  Induce  time: 0.000205268   66.29%
-  Polar   time: 3.1924e-05    10.31%
-  Qxfer   time: 1.5545e-06     0.50%
-  Total   time: 0.000309632 
+  Init    time: 1.2924e-05     4.50%
+  Repulse time: 2.01283e-05    7.01%
+  Disp    time: 3.04475e-06    1.06%
+  Mpole   time: 3.51807e-05   12.25%
+  Induce  time: 0.000183034   63.71%
+  Polar   time: 3.13832e-05   10.92%
+  Qxfer   time: 1.44475e-06    0.50%
+  Total   time: 0.000287298 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0003033  | 0.00032943 | 0.00034747 |   0.0 | 63.85
-Bond    | 1.237e-06  | 2.778e-06  | 4.775e-06  |   0.0 |  0.54
+Pair    | 0.00028193 | 0.00030553 | 0.00032173 |   0.0 | 62.55
+Bond    | 1.317e-06  | 2.7712e-06 | 4.847e-06  |   0.0 |  0.57
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.2356e-05 | 3.1848e-05 | 4.3553e-05 |   0.0 |  6.17
-Output  | 0.00012443 | 0.0001412  | 0.00015698 |   0.0 | 27.37
-Modify  | 1.428e-06  | 2.0447e-06 | 2.545e-06  |   0.0 |  0.40
-Other   |            | 8.678e-06  |            |       |  1.68
+Comm    | 1.3015e-05 | 3.0698e-05 | 4.1342e-05 |   0.0 |  6.28
+Output  | 0.00012315 | 0.00013964 | 0.00015356 |   0.0 | 28.59
+Modify  | 1.445e-06  | 1.881e-06  | 2.366e-06  |   0.0 |  0.39
+Other   |            | 7.949e-06  |            |       |  1.63
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1 b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
index 9182a054c6..03224a076e 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
+++ b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
@@ -47,6 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -106,29 +107,29 @@ Per MPI rank memory allocation (min/avg/max) = 48.28 | 48.28 | 48.28 Mbytes
          3   15.996484     -46.59119       0.087228651    1.3862662      0              0              1.4734948     -44.307093      15705.166      28374.161      4124.662       13087.621     -6242.1769      3159.6508      1787.4159    
          4   10.888785     -45.839064      0.062461924    0.96598997     0              0              1.0284519     -44.258837      30226.38       48920.372      15666.108      25051.837     -9443.9251      2603.8275      435.5257     
          5   10.58575      -45.503287      0.071817565    0.64254674     0              0              0.71436431    -44.252503      31899.04       51066.283      18170.57       25448.409     -9478.6752      638.72265     -1011.7679    
-Loop time of 0.00100021 on 1 procs for 5 steps with 18 atoms
+Loop time of 0.00100127 on 1 procs for 5 steps with 18 atoms
 
-Performance: 431.907 ns/day, 0.056 hours/ns, 4998.925 timesteps/s
+Performance: 431.450 ns/day, 0.056 hours/ns, 4993.633 timesteps/s
 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 1.2295e-05     1.38%
-  Hal     time: 6.2308e-05     6.98%
-  Mpole   time: 0.000124591   13.97%
-  Induce  time: 0.000432719   48.51%
-  Polar   time: 0.000259676   29.11%
-  Total   time: 0.000892068 
+  Init    time: 1.2944e-05     1.45%
+  Hal     time: 6.4578e-05     7.21%
+  Mpole   time: 0.000124703   13.93%
+  Induce  time: 0.000435232   48.60%
+  Polar   time: 0.000257613   28.77%
+  Total   time: 0.000895454 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00089392 | 0.00089392 | 0.00089392 |   0.0 | 89.37
-Bond    | 6.685e-06  | 6.685e-06  | 6.685e-06  |   0.0 |  0.67
+Pair    | 0.00089735 | 0.00089735 | 0.00089735 |   0.0 | 89.62
+Bond    | 6.783e-06  | 6.783e-06  | 6.783e-06  |   0.0 |  0.68
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 6.67e-07   | 6.67e-07   | 6.67e-07   |   0.0 |  0.07
-Output  | 9.0869e-05 | 9.0869e-05 | 9.0869e-05 |   0.0 |  9.08
-Modify  | 2.517e-06  | 2.517e-06  | 2.517e-06  |   0.0 |  0.25
-Other   |            | 5.561e-06  |            |       |  0.56
+Comm    | 6.36e-07   | 6.36e-07   | 6.36e-07   |   0.0 |  0.06
+Output  | 8.9119e-05 | 8.9119e-05 | 8.9119e-05 |   0.0 |  8.90
+Modify  | 2.385e-06  | 2.385e-06  | 2.385e-06  |   0.0 |  0.24
+Other   |            | 4.998e-06  |            |       |  0.50
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4 b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
index 5d1e55ed04..1f5aff9134 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
+++ b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
@@ -47,6 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -107,29 +108,29 @@ Per MPI rank memory allocation (min/avg/max) = 48.3 | 48.3 | 48.3 Mbytes
          3   15.996484     -46.59119       0.087228651    1.3862662      0              0              1.4734948     -44.307093      15705.166      28374.161      4124.662       13087.621     -6242.1769      3159.6508      1787.4159    
          4   10.888785     -45.839064      0.062461924    0.96598997     0              0              1.0284519     -44.258837      30226.38       48920.372      15666.108      25051.837     -9443.9251      2603.8275      435.5257     
          5   10.58575      -45.503287      0.071817565    0.64254674     0              0              0.71436431    -44.252503      31899.04       51066.283      18170.57       25448.409     -9478.6752      638.72265     -1011.7679    
-Loop time of 0.0015204 on 4 procs for 5 steps with 18 atoms
+Loop time of 0.00124102 on 4 procs for 5 steps with 18 atoms
 
-Performance: 284.136 ns/day, 0.084 hours/ns, 3288.611 timesteps/s
-98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 348.100 ns/day, 0.069 hours/ns, 4028.938 timesteps/s
+99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 2.00392e-05    1.57%
-  Hal     time: 2.58605e-05    2.02%
-  Mpole   time: 0.000137192   10.74%
-  Induce  time: 0.000858714   67.22%
-  Polar   time: 0.00023507    18.40%
-  Total   time: 0.00127742  
+  Init    time: 1.93587e-05    1.89%
+  Hal     time: 2.20198e-05    2.15%
+  Mpole   time: 0.0001019      9.94%
+  Induce  time: 0.000717017   69.95%
+  Polar   time: 0.000164237   16.02%
+  Total   time: 0.00102505  
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0012876  | 0.0012913  | 0.0012951  |   0.0 | 84.93
-Bond    | 4.076e-06  | 6.434e-06  | 1.0051e-05 |   0.0 |  0.42
+Pair    | 0.0010331  | 0.0010362  | 0.0010375  |   0.0 | 83.50
+Bond    | 3.723e-06  | 5.0355e-06 | 5.6e-06    |   0.0 |  0.41
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.4924e-05 | 5.9337e-05 | 8.3417e-05 |   0.0 |  3.90
-Output  | 0.00012796 | 0.00014846 | 0.00018928 |   0.0 |  9.76
-Modify  | 2.066e-06  | 2.5358e-06 | 3.07e-06   |   0.0 |  0.17
-Other   |            | 1.236e-05  |            |       |  0.81
+Comm    | 1.7872e-05 | 4.1093e-05 | 6.4155e-05 |   0.0 |  3.31
+Output  | 0.00012756 | 0.00014764 | 0.00016933 |   0.0 | 11.90
+Modify  | 1.808e-06  | 2.4647e-06 | 2.74e-06   |   0.0 |  0.20
+Other   |            | 8.565e-06  |            |       |  0.69
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1 b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
index d2a70d817d..e6a765c0e8 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
+++ b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
@@ -41,12 +41,13 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.004 seconds
+  read_data CPU = 0.003 seconds
 
 # force field
 
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -108,31 +109,31 @@ Per MPI rank memory allocation (min/avg/max) = 47.84 | 47.84 | 47.84 Mbytes
          3   19.013509     -45.750445      0.043880608    0.9336078      0              0              0.97748841    -43.809471      18351.549      29896.314      6275.5012      17065.39      -6055.8639      3664.6024      3015.6633    
          4   11.017518     -45.12347       0.24124811     0.58878104     0              0              0.83002915    -43.735142      35358.63       54252.632      19050.919      31719.21      -9822.7607      3160.7845      1520.1368    
          5   12.143149     -44.904245      0.22320916     0.3270434      0              0              0.55025256    -43.738653      35160.919      53395.572      20272.979      30653.482     -9511.0241      1392.4959      35.692826    
-Loop time of 0.00117792 on 1 procs for 5 steps with 18 atoms
+Loop time of 0.000984386 on 1 procs for 5 steps with 18 atoms
 
-Performance: 366.749 ns/day, 0.065 hours/ns, 4244.778 timesteps/s
-95.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 438.852 ns/day, 0.055 hours/ns, 5079.308 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 1.5876e-05     1.52%
-  Repulse time: 0.000160405   15.32%
-  Disp    time: 5.1301e-05     4.90%
-  Mpole   time: 0.000219996   21.01%
-  Induce  time: 0.000352821   33.70%
-  Polar   time: 0.000218541   20.87%
-  Qxfer   time: 2.7842e-05     2.66%
-  Total   time: 0.00104695  
+  Init    time: 1.2669e-05     1.45%
+  Repulse time: 0.000132325   15.15%
+  Disp    time: 4.2534e-05     4.87%
+  Mpole   time: 0.000177341   20.30%
+  Induce  time: 0.000303723   34.77%
+  Polar   time: 0.000179318   20.53%
+  Qxfer   time: 2.5413e-05     2.91%
+  Total   time: 0.000873466 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0010494  | 0.0010494  | 0.0010494  |   0.0 | 89.09
-Bond    | 7.408e-06  | 7.408e-06  | 7.408e-06  |   0.0 |  0.63
+Pair    | 0.00087559 | 0.00087559 | 0.00087559 |   0.0 | 88.95
+Bond    | 6.455e-06  | 6.455e-06  | 6.455e-06  |   0.0 |  0.66
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.032e-06  | 1.032e-06  | 1.032e-06  |   0.0 |  0.09
-Output  | 0.00011139 | 0.00011139 | 0.00011139 |   0.0 |  9.46
-Modify  | 2.647e-06  | 2.647e-06  | 2.647e-06  |   0.0 |  0.22
-Other   |            | 6.086e-06  |            |       |  0.52
+Comm    | 7.87e-07   | 7.87e-07   | 7.87e-07   |   0.0 |  0.08
+Output  | 9.3142e-05 | 9.3142e-05 | 9.3142e-05 |   0.0 |  9.46
+Modify  | 2.351e-06  | 2.351e-06  | 2.351e-06  |   0.0 |  0.24
+Other   |            | 6.065e-06  |            |       |  0.62
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4 b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
index b33c89a1d0..02d9b0f6f2 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
+++ b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
@@ -41,12 +41,13 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.003 seconds
+  read_data CPU = 0.004 seconds
 
 # force field
 
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -109,31 +110,31 @@ Per MPI rank memory allocation (min/avg/max) = 47.86 | 47.86 | 47.86 Mbytes
          3   19.013509     -45.750445      0.043880608    0.9336078      0              0              0.97748841    -43.809471      18351.549      29896.314      6275.5012      17065.39      -6055.8639      3664.6024      3015.6633    
          4   11.017518     -45.12347       0.24124811     0.58878104     0              0              0.83002915    -43.735142      35358.63       54252.632      19050.919      31719.21      -9822.7607      3160.7845      1520.1368    
          5   12.143149     -44.904245      0.22320916     0.3270434      0              0              0.55025256    -43.738653      35160.919      53395.572      20272.979      30653.482     -9511.0241      1392.4959      35.692826    
-Loop time of 0.000850973 on 4 procs for 5 steps with 18 atoms
+Loop time of 0.00126451 on 4 procs for 5 steps with 18 atoms
 
-Performance: 507.654 ns/day, 0.047 hours/ns, 5875.629 timesteps/s
-99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 341.634 ns/day, 0.070 hours/ns, 3954.096 timesteps/s
+92.2% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 1.6627e-05     2.46%
-  Repulse time: 9.88147e-05   14.60%
-  Disp    time: 1.35375e-05    2.00%
-  Mpole   time: 0.000103418   15.28%
-  Induce  time: 0.000343719   50.80%
-  Polar   time: 9.3749e-05    13.85%
-  Qxfer   time: 6.64925e-06    0.98%
-  Total   time: 0.000676665 
+  Init    time: 1.75712e-05    1.72%
+  Repulse time: 0.000116156   11.39%
+  Disp    time: 1.69788e-05    1.66%
+  Mpole   time: 0.000178714   17.52%
+  Induce  time: 0.000515806   50.57%
+  Polar   time: 0.0001659     16.27%
+  Qxfer   time: 8.64975e-06    0.85%
+  Total   time: 0.00101993  
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00068159 | 0.00068738 | 0.00069496 |   0.0 | 80.78
-Bond    | 3.506e-06  | 3.8025e-06 | 4.338e-06  |   0.0 |  0.45
+Pair    | 0.0010223  | 0.0010316  | 0.001045   |   0.0 | 81.58
+Bond    | 3.062e-06  | 4.3805e-06 | 5.123e-06  |   0.0 |  0.35
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.1451e-05 | 4.4141e-05 | 5.7694e-05 |   0.0 |  5.19
-Output  | 9.6072e-05 | 0.00010517 | 0.00013106 |   0.0 | 12.36
-Modify  | 1.799e-06  | 1.9772e-06 | 2.149e-06  |   0.0 |  0.23
-Other   |            | 8.507e-06  |            |       |  1.00
+Comm    | 1.4853e-05 | 6.5245e-05 | 9.2753e-05 |   0.0 |  5.16
+Output  | 0.0001294  | 0.00014959 | 0.00018927 |   0.0 | 11.83
+Modify  | 1.595e-06  | 2.2495e-06 | 2.798e-06  |   0.0 |  0.18
+Other   |            | 1.145e-05  |            |       |  0.91
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1

From 212048d4cca7ef3c1b6f30dc8b7ae73aa6df477d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Jul 2022 08:02:34 -0400
Subject: [PATCH 532/585] modernize tinker2lmp scripts so they run with both
 python2.7 and python3.x

---
 tools/tinker/data.py       | 146 ++++++++++++++++++-------------------
 tools/tinker/tinker2lmp.py | 113 ++++++++++++++--------------
 2 files changed, 130 insertions(+), 129 deletions(-)

diff --git a/tools/tinker/data.py b/tools/tinker/data.py
index 40d6582814..b75536da93 100644
--- a/tools/tinker/data.py
+++ b/tools/tinker/data.py
@@ -3,16 +3,17 @@
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-# certain rights in this software.  This software is distributed under 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # data tool
 
+from __future__ import print_function
 oneline = "Read, write, manipulate LAMMPS data files"
 
 docstr = """
 d = data("data.poly")            read a LAMMPS data file, can be gzipped
-d = data()			 create an empty data file
+d = data()           create an empty data file
 
 d.map(1,"id",3,"x")              assign names to atom columns (1-N)
 
@@ -26,17 +27,17 @@ d.reorder("Atoms",1,3,2,4,5)     reorder columns (1-N) in a data file section
 
   1,3,2,4,5 = new order of previous columns, can delete columns this way
 
-d.title = "My LAMMPS data file"	 set title of the data file
+d.title = "My LAMMPS data file"  set title of the data file
 d.headers["atoms"] = 1500        set a header value
 d.sections["Bonds"] = lines      set a section to list of lines (with newlines)
-d.delete("bonds")		 delete a keyword or section of data file
+d.delete("bonds")        delete a keyword or section of data file
 d.delete("Bonds")
-d.replace("Atoms",5,vec)      	 replace Nth column of section with vector
-d.newxyz(dmp,1000)		 replace xyz in Atoms with xyz of snapshot N
+d.replace("Atoms",5,vec)         replace Nth column of section with vector
+d.newxyz(dmp,1000)       replace xyz in Atoms with xyz of snapshot N
 
   newxyz assumes id,x,y,z are defined in both data and dump files
     also replaces ix,iy,iz if they are defined
-  
+
 index,time,flag = d.iterator(0/1)          loop over single data file snapshot
 time,box,atoms,bonds,tris,lines = d.viz(index)   return list of viz objects
 
@@ -53,7 +54,7 @@ time,box,atoms,bonds,tris,lines = d.viz(index)   return list of viz objects
       NULL if bonds do not exist
     tris = NULL
     lines = NULL
-    
+
 d.write("data.new")             write a LAMMPS data file
 """
 
@@ -65,7 +66,7 @@ d.write("data.new")             write a LAMMPS data file
 
 # Variables
 #   title = 1st line of data file
-#   names = dictionary with atom attributes as keys, col #s as values 
+#   names = dictionary with atom attributes as keys, col #s as values
 #   headers = dictionary with header name as key, value or tuple as values
 #   sections = dictionary with section name as key, array of lines as values
 #   nselect = 1 = # of snapshots
@@ -79,13 +80,13 @@ except: PIZZA_GUNZIP = "gunzip"
 
 # Class definition
 
-class data:
+class data(object):
 
   # --------------------------------------------------------------------
 
   def __init__(self,*list):
     self.nselect = 1
-    
+
     if len(list) == 0:
       self.title = "LAMMPS data file"
       self.names = {}
@@ -99,7 +100,7 @@ class data:
 
     self.title = f.readline()
     self.names = {}
-    
+
     headers = {}
     while 1:
       line = f.readline()
@@ -109,16 +110,16 @@ class data:
       found = 0
       for keyword in hkeywords:
         if line.find(keyword) >= 0:
-	  found = 1
-	  words = line.split()
-	  if keyword == "xlo xhi" or keyword == "ylo yhi" or \
-	    keyword == "zlo zhi":
-	    headers[keyword] = (float(words[0]),float(words[1]))
-	  elif keyword == "xy xz yz":
-	    headers[keyword] = \
+          found = 1
+          words = line.split()
+          if keyword == "xlo xhi" or keyword == "ylo yhi" or \
+            keyword == "zlo zhi":
+            headers[keyword] = (float(words[0]),float(words[1]))
+          elif keyword == "xy xz yz":
+            headers[keyword] = \
               (float(words[0]),float(words[1]),float(words[2]))
           else:
-	    headers[keyword] = int(words[0])
+            headers[keyword] = int(words[0])
       if not found:
         break
 
@@ -128,22 +129,21 @@ class data:
       for pair in skeywords:
         keyword,length = pair[0],pair[1]
         if keyword == line:
-	  found = 1
-          if not headers.has_key(length):
-            raise StandardError, \
-                  "data section %s has no matching header value" % line
-	  f.readline()
+          found = 1
+          if length not in headers:
+            raise (Exception, "data section %s has no matching header value" % line)
+          f.readline()
           list = []
-          for i in xrange(headers[length]): list.append(f.readline())
+          for i in range(headers[length]): list.append(f.readline())
           sections[keyword] = list
       if not found:
-        raise StandardError,"invalid section %s in data file" % line
+        raise (Exception,"invalid section %s in data file" % line)
       f.readline()
       line = f.readline()
       if not line:
         break
       line = line.strip()
-      
+
     f.close()
     self.headers = headers
     self.sections = sections
@@ -153,7 +153,7 @@ class data:
 
   def map(self,*pairs):
     if len(pairs) % 2 != 0:
-      raise StandardError, "data map() requires pairs of mappings"
+      raise Exception("data map() requires pairs of mappings")
     for i in range(0,len(pairs),2):
       j = i + 1
       self.names[pairs[j]] = pairs[i]-1
@@ -168,7 +168,7 @@ class data:
       lines = self.sections[field]
       for line in lines:
         words = line.split()
-        values = map(float,words)
+        values = list(map(float,words))
         array.append(values)
       return array
     elif len(list) == 2:
@@ -181,7 +181,7 @@ class data:
         vec.append(float(words[n]))
       return vec
     else:
-      raise StandardError, "invalid arguments for data.get()"
+      raise Exception("invalid arguments for data.get()")
 
   # --------------------------------------------------------------------
   # reorder columns in a data file field
@@ -192,10 +192,10 @@ class data:
     oldlines = self.sections[name]
     newlines = natoms*[""]
     for index in order:
-      for i in xrange(len(newlines)):
+      for i in range(len(newlines)):
         words = oldlines[i].split()
         newlines[i] += words[index-1] + " "
-    for i in xrange(len(newlines)):
+    for i in range(len(newlines)):
       newlines[i] += "\n"
     self.sections[name] = newlines
 
@@ -206,7 +206,7 @@ class data:
     lines = self.sections[name]
     newlines = []
     j = icol - 1
-    for i in xrange(len(lines)):
+    for i in range(len(lines)):
       line = lines[i]
       words = line.split()
       words[j] = str(vector[i])
@@ -228,48 +228,48 @@ class data:
     self.replace("Atoms",self.names['x']+1,x)
     self.replace("Atoms",self.names['y']+1,y)
     self.replace("Atoms",self.names['z']+1,z)
-    
-    if dm.names.has_key("ix") and self.names.has_key("ix"):
+
+    if "ix" in dm.names and "ix" in self.names:
       ix,iy,iz = dm.vecs(ntime,"ix","iy","iz")
       self.replace("Atoms",self.names['ix']+1,ix)
       self.replace("Atoms",self.names['iy']+1,iy)
       self.replace("Atoms",self.names['iz']+1,iz)
-      
+
   # --------------------------------------------------------------------
   # delete header value or section from data file
 
   def delete(self,keyword):
 
-    if self.headers.has_key(keyword): del self.headers[keyword]
-    elif self.sections.has_key(keyword): del self.sections[keyword]
-    else: raise StandardError, "keyword not found in data object"
+    if keyword in self.headers: del self.headers[keyword]
+    elif keyword in self.sections: del self.sections[keyword]
+    else: raise Exception("keyword not found in data object")
 
   # --------------------------------------------------------------------
   # write out a LAMMPS data file
 
   def write(self,file):
     f = open(file,"w")
-    print >>f,self.title
- 
+    print(self.title, file=f)
+
     # write any keywords in standard list hkeywords
     #   in the order they are in hkeywords
     # then write any extra keywords at end of header section
-   
+
     for keyword in hkeywords:
-      if self.headers.has_key(keyword):
+      if keyword in self.headers:
         if keyword == "xlo xhi" or keyword == "ylo yhi" or \
                keyword == "zlo zhi":
-	  pair = self.headers[keyword]
-	  print >>f,pair[0],pair[1],keyword
+          pair = self.headers[keyword]
+          print(pair[0],pair[1],keyword, file=f)
         elif keyword == "xy xz yz":
-	  triple = self.headers[keyword]
-	  print >>f,triple[0],triple[1],triple[2],keyword
+          triple = self.headers[keyword]
+          print(triple[0],triple[1],triple[2],keyword, file=f)
         else:
-	  print >>f,self.headers[keyword],keyword
+          print(self.headers[keyword],keyword, file=f)
 
-    for keyword in self.headers.keys():
+    for keyword in list(self.headers.keys()):
       if keyword not in hkeywords:
-        print >>f,self.headers[keyword],keyword
+        print(self.headers[keyword],keyword, file=f)
 
     # write any sections in standard list skeywords
     #   in the order they are in skeywords
@@ -277,18 +277,18 @@ class data:
 
     for pair in skeywords:
       keyword = pair[0]
-      if self.sections.has_key(keyword):
-        print >>f,"\n%s\n" % keyword
+      if keyword in self.sections:
+        print("\n%s\n" % keyword, file=f)
         for line in self.sections[keyword]:
-	  print >>f,line,
+          print(line, end='', file=f)
 
     skeyfirst = [pair[0] for pair in skeywords]
-    
-    for keyword in self.sections.keys():
+
+    for keyword in list(self.sections.keys()):
       if keyword not in skeyfirst:
-        print >>f,"\n%s\n" % keyword
+        print("\n%s\n" % keyword, file=f)
         for line in self.sections[keyword]:
-	  print >>f,line,
+          print(line, end='', file=f)
 
     f.close()
 
@@ -304,20 +304,20 @@ class data:
 
   def findtime(self,n):
     if n == 0: return 0
-    raise StandardError, "no step %d exists" % (n)
-   
+    raise(Exception, "no step %d exists" % (n))
+
   # --------------------------------------------------------------------
   # return list of atoms and bonds to viz for data object
 
   def viz(self,isnap):
-    if isnap: raise StandardError, "cannot call data.viz() with isnap != 0"
-    
+    if isnap: raise Exception("cannot call data.viz() with isnap != 0")
+
     id = self.names["id"]
     type = self.names["type"]
     x = self.names["x"]
     y = self.names["y"]
     z = self.names["z"]
-    
+
     xlohi = self.headers["xlo xhi"]
     ylohi = self.headers["ylo yhi"]
     zlohi = self.headers["zlo zhi"]
@@ -336,7 +336,7 @@ class data:
     # assumes atoms are sorted so can lookup up the 2 atoms in each bond
 
     bonds = []
-    if self.sections.has_key("Bonds"):
+    if "Bonds" in self.sections:
       bondlines = self.sections["Bonds"]
       for line in bondlines:
         words = line.split()
@@ -349,8 +349,8 @@ class data:
                       float(atom1words[z]),
                       float(atom2words[x]),float(atom2words[y]),
                       float(atom2words[z]),
-		      float(atom1words[type]),float(atom2words[type])])
-      
+                      float(atom1words[type]),float(atom2words[type])])
+
     tris = []
     lines = []
     return 0,box,atoms,bonds,tris,lines
@@ -375,8 +375,8 @@ class data:
 
 hkeywords = ["atoms","ellipsoids","lines","triangles","bodies",
              "bonds","angles","dihedrals","impropers",
-	     "atom types","bond types","angle types","dihedral types",
-	     "improper types",
+             "atom types","bond types","angle types","dihedral types",
+             "improper types",
              "xlo xhi","ylo yhi","zlo zhi","xy xz yz"]
 
 skeywords = [["Masses","atom types"],
@@ -384,14 +384,14 @@ skeywords = [["Masses","atom types"],
              ["Lines","lines"],["Triangles","triangles"],["Bodies","bodies"],
              ["Velocities","atoms"],
              ["Bonds","bonds"],
-	     ["Angles","angles"],
+             ["Angles","angles"],
              ["Dihedrals","dihedrals"],
-	     ["Impropers","impropers"],
+             ["Impropers","impropers"],
              ["Pair Coeffs","atom types"],
-	     ["Bond Coeffs","bond types"],
+             ["Bond Coeffs","bond types"],
              ["Angle Coeffs","angle types"],
-	     ["Dihedral Coeffs","dihedral types"],
-	     ["Improper Coeffs","improper types"],
+             ["Dihedral Coeffs","dihedral types"],
+             ["Improper Coeffs","improper types"],
              ["BondBond Coeffs","angle types"],
              ["BondAngle Coeffs","angle types"],
              ["MiddleBondTorsion Coeffs","dihedral types"],
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index 565d3f23fe..fe80be9a14 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -15,6 +15,7 @@
 
 # Author: Steve Plimpton
 
+from __future__ import print_function
 import sys,os,math
 from data import data
 
@@ -29,20 +30,20 @@ DELTA = 0.001     # delta on LAMMPS shrink-wrap box size, in Angstroms
 
 def error(txt=""):
   if not txt:
-    print "Syntax: tinker2lmp.py -switch args ..."
-    print "  -xyz file"
-    print "  -amoeba file"
-    print "  -hippo file"
-    print "  -data file"
-    print "  -bitorsion file"
-    print "  -nopbc"
-    print "  -pbc xhi yhi zhi"
-  else: print "ERROR:",txt
+    print("Syntax: tinker2lmp.py -switch args ...")
+    print("  -xyz file")
+    print("  -amoeba file")
+    print("  -hippo file")
+    print("  -data file")
+    print("  -bitorsion file")
+    print("  -nopbc")
+    print("  -pbc xhi yhi zhi")
+  else: print("ERROR:",txt)
   #sys.exit()
 
 # read and store values from a Tinker xyz file
 
-class XYZfile:
+class XYZfile(object):
   def __init__(self,file):
     lines = open(file,'r').readlines()
     header = lines[0]
@@ -212,7 +213,7 @@ class XYZfile:
   def output(self,outfile):
     fp = open(outfile,'w')
     words = self.header.split()
-    print >>fp,self.natoms,"replicated",' '.join(words[1:])
+    print(self.natoms,"replicated",' '.join(words[1:]), file=fp)
 
     id = self.id
     label = self.label
@@ -225,9 +226,9 @@ class XYZfile:
     # NOTE: worry about formatting of line
     
     for i in range(self.natoms):
-      print >>fp,i+1,label[i],x[i],y[i],z[i],type[i],
-      for j in bonds[i]: print >>fp,j,
-      print >>fp
+      print(i+1,label[i],x[i],y[i],z[i],type[i], end=' ', file=fp)
+      for j in bonds[i]: print(j, end=' ', file=fp)
+      print(file=fp)
     
     fp.close()
     
@@ -255,7 +256,7 @@ class XYZfile:
 # scalar force field params in Force Field Definition section
 # bond, angle, dihedral coeffs indexed by Tinker classes
 
-class PRMfile:
+class PRMfile(object):
   def __init__(self,file):
     lines = open(file,'r').readlines()
     self.nlines = len(lines)
@@ -519,7 +520,7 @@ class PRMfile:
             error("torsion does not have triplets of params: %d %d %d %d" % \
                   (class1,class2,class3,class4))
 
-          mfourier = (len(words)-5) / 3
+          mfourier = int((len(words)-5)/3)
           oneparams = [class1,class2,class3,class4,mfourier]
 
           for iset in range(mfourier):
@@ -743,7 +744,7 @@ if pbcflag:
 else:
   xlo = ylo = zlo = BIG
   xhi = yhi = zhi = -BIG
-  for i in xrange(natoms):
+  for i in range(natoms):
     xlo = min(xlo,float(x[i]))
     ylo = min(ylo,float(y[i]))
     zlo = min(zlo,float(z[i]))
@@ -1097,11 +1098,11 @@ for i,one in enumerate(alist):
       nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
       
       if nbonds != 3: 
-        print "Center angle atom has wrong bond count"
-        print "  angle atom IDs:",atom1,atom2,atom3
-        print "  angle atom classes:",c1,c2,c3
-        print "  Tinker FF file param options:",len(params[3])
-        print "  Nbonds and hydrogen count:",nbonds,hcount
+        print("Center angle atom has wrong bond count")
+        print("  angle atom IDs:",atom1,atom2,atom3)
+        print("  angle atom classes:",c1,c2,c3)
+        print("  Tinker FF file param options:",len(params[3]))
+        print("  Nbonds and hydrogen count:",nbonds,hcount)
         #sys.exit()      NOTE: allow this for now
 
       if hcount == 0: which = 1
@@ -1109,22 +1110,22 @@ for i,one in enumerate(alist):
         which = 2
         m += 1
 
-      print "3-bond angle"
-      print "  angle atom IDs:",atom1,atom2,atom3
-      print "  angle atom classes:",c1,c2,c3
-      print "  Tinker FF file param options:",len(params[3])
-      print "  Nbonds and hydrogen count:",nbonds,hcount
-      print "  which:",which,m
+      print("3-bond angle")
+      print("  angle atom IDs:",atom1,atom2,atom3)
+      print("  angle atom classes:",c1,c2,c3)
+      print("  Tinker FF file param options:",len(params[3]))
+      print("  Nbonds and hydrogen count:",nbonds,hcount)
+      print("  which:",which,m)
 
     elif len(params[3]) == 3:
       nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
       
       if nbonds != 4: 
-        print "Center angle atom has wrong bond count"
-        print "  angle atom IDs:",atom1,atom2,atom3
-        print "  angle atom classes:",c1,c2,c3
-        print "  Tinker FF file param options:",len(params[3])
-        print "  Nbonds and hydrogen count:",nbonds,hcount
+        print("Center angle atom has wrong bond count")
+        print("  angle atom IDs:",atom1,atom2,atom3)
+        print("  angle atom classes:",c1,c2,c3)
+        print("  Tinker FF file param options:",len(params[3]))
+        print("  Nbonds and hydrogen count:",nbonds,hcount)
         #sys.exit()     NOTE: allow this for now
         
       if hcount == 0: which = 1
@@ -1170,7 +1171,7 @@ for itype in range(len(aparams)):
   elif (c3,c2,c1) in badict:
     n1,n2,r1,r2 = badict[(c3,c2,c1)]
   else:
-    print "Bond-stretch angle triplet not found: %d %d %d" % (c1,c2,c3)
+    print("Bond-stretch angle triplet not found: %d %d %d" % (c1,c2,c3))
     n1,n2,r1,r2 = 4*[0.0]
     
   baparams.append((n1,n2,r1,r2))
@@ -1600,17 +1601,17 @@ if nbitorsions:
           nbitorsions)
 
   fp = open(bitorsionfile,'w')
-  print >>fp,"Tinker BiTorsion parameter file for fix bitorsion\n"
-  print >>fp,"%d bitorsion types" % len(bitorsionparams)
+  print("Tinker BiTorsion parameter file for fix bitorsion\n", file=fp)
+  print("%d bitorsion types" % len(bitorsionparams), file=fp)
   itype = 0
   for nx,ny,array in bitorsionparams:
     itype += 1
-    print >>fp
-    print >>fp,itype,nx,ny
+    print(file=fp)
+    print(itype,nx,ny, file=fp)
     for ix in range(nx):
       for iy in range(ny):
         xgrid,ygrid,value = array[ix][iy]
-        print >>fp," ",xgrid,ygrid,value
+        print(" ",xgrid,ygrid,value, file=fp)
   fp.close()
   
   lines = [] 
@@ -1624,21 +1625,21 @@ d.write(datafile)
 
 # print stats to screen
 
-print "Natoms =",natoms
-print "Ntypes =",ntypes
-print "Tinker XYZ types =",len(tink2lmp)
-print "Tinker PRM types =",prm.ntypes
+print("Natoms =",natoms)
+print("Ntypes =",ntypes)
+print("Tinker XYZ types =",len(tink2lmp))
+print("Tinker PRM types =",prm.ntypes)
 #print "Tinker groups =",ngroups
-print "Nmol =",nmol
-print "Nbonds =",nbonds
-print "Nangles =",nangles
-print "Ndihedrals =",ndihedrals
-print "Nimpropers =",nimpropers
-print "Npitorsions =",npitorsions
-print "Nbitorsions =",nbitorsions
-print "Nbondtypes =",len(bparams)
-print "Nangletypes =",len(aparams)
-print "Ndihedraltypes =",len(dparams)
-print "Nimpropertypes =",len(oparams)
-print "Npitorsiontypes =",len(pitorsionparams)
-print "Nbitorsiontypes =",len(bitorsionparams)
+print("Nmol =",nmol)
+print("Nbonds =",nbonds)
+print("Nangles =",nangles)
+print("Ndihedrals =",ndihedrals)
+print("Nimpropers =",nimpropers)
+print("Npitorsions =",npitorsions)
+print("Nbitorsions =",nbitorsions)
+print("Nbondtypes =",len(bparams))
+print("Nangletypes =",len(aparams))
+print("Ndihedraltypes =",len(dparams))
+print("Nimpropertypes =",len(oparams))
+print("Npitorsiontypes =",len(pitorsionparams))
+print("Nbitorsiontypes =",len(bitorsionparams))

From 378c5c168793e23cf585ab5eee8aea4c43908540 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Jul 2022 11:03:48 -0400
Subject: [PATCH 533/585] silence compiler warnings

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

diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index 77ea3ed774..ebedbc13d5 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -847,7 +847,7 @@ void PairAmoeba::file_ffield(const std::vector<std::string> &words, int nline)
 
 /* ---------------------------------------------------------------------- */
 
-void PairAmoeba::file_literature(const std::vector<std::string> &words, int /*nline*/)
+void PairAmoeba::file_literature(const std::vector<std::string> & /*words*/, int /*nline*/)
 {
   // do nothing, this section is skipped
 }
@@ -1185,7 +1185,7 @@ void PairAmoeba::file_charge_penetration(const std::vector<std::string> &words,
 
 void PairAmoeba::file_dippolar(const std::vector<std::string> &words, int nline)
 {
-  const int ndipparams = amoeba ? 4 : 3;
+  const std::size_t ndipparams = amoeba ? 4 : 3;
   if (words[0] != "polarize")
     error->all(FLERR, "{} PRM file dipole polariability line {} has invalid format: {}",
                utils::uppercase(mystyle), nline, utils::join_words(words, " "));

From 67e29fc76683dc9cc846d47b89df8b6835f3e352 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Jul 2022 11:20:15 -0400
Subject: [PATCH 534/585] add metadata tags to the .key files too.

---
 examples/amoeba/amoeba_ubiquitin.key          |  1 +
 examples/amoeba/amoeba_water.key              |  5 ++-
 examples/amoeba/amoeba_water_box.key          |  4 +-
 examples/amoeba/hippo_water.key               |  5 ++-
 examples/amoeba/hippo_water_box.key           |  4 +-
 examples/amoeba/log.5Jul22.ubiquitin.g++.1    | 33 +++++++++--------
 examples/amoeba/log.5Jul22.ubiquitin.g++.4    | 31 ++++++++--------
 .../amoeba/log.5Jul22.water_box.amoeba.g++.1  | 37 ++++++++++---------
 .../amoeba/log.5Jul22.water_box.amoeba.g++.4  | 33 +++++++++--------
 .../amoeba/log.5Jul22.water_box.hippo.g++.1   | 33 +++++++++--------
 .../amoeba/log.5Jul22.water_box.hippo.g++.4   | 37 ++++++++++---------
 .../log.5Jul22.water_dimer.amoeba.g++.1       | 31 ++++++++--------
 .../log.5Jul22.water_dimer.amoeba.g++.4       | 33 +++++++++--------
 .../amoeba/log.5Jul22.water_dimer.hippo.g++.1 | 35 +++++++++---------
 .../amoeba/log.5Jul22.water_dimer.hippo.g++.4 | 35 +++++++++---------
 .../log.5Jul22.water_hexamer.amoeba.g++.1     | 31 ++++++++--------
 .../log.5Jul22.water_hexamer.amoeba.g++.4     | 29 ++++++++-------
 .../log.5Jul22.water_hexamer.hippo.g++.1      | 35 +++++++++---------
 .../log.5Jul22.water_hexamer.hippo.g++.4      | 35 +++++++++---------
 19 files changed, 252 insertions(+), 235 deletions(-)

diff --git a/examples/amoeba/amoeba_ubiquitin.key b/examples/amoeba/amoeba_ubiquitin.key
index db0a23c950..2870d071d4 100644
--- a/examples/amoeba/amoeba_ubiquitin.key
+++ b/examples/amoeba/amoeba_ubiquitin.key
@@ -1,3 +1,4 @@
+!! DATE: 2022-07-05  UNITS: real
 parameters    ./amoeba.prm
 verbose
 neighbor-list
diff --git a/examples/amoeba/amoeba_water.key b/examples/amoeba/amoeba_water.key
index 8222179c52..9cfe063db1 100644
--- a/examples/amoeba/amoeba_water.key
+++ b/examples/amoeba/amoeba_water.key
@@ -1,4 +1,5 @@
-parameters	./amoeba.prm
+!! DATE: 2022-07-05  UNITS: real
+parameters      ./amoeba.prm
 
 digits 8
 
@@ -6,4 +7,4 @@ cutoff 10
 taper 8
 
 polar-eps 1e-5
-usolve-diag 1.0
\ No newline at end of file
+usolve-diag 1.0
diff --git a/examples/amoeba/amoeba_water_box.key b/examples/amoeba/amoeba_water_box.key
index b74edf324a..94c9808875 100644
--- a/examples/amoeba/amoeba_water_box.key
+++ b/examples/amoeba/amoeba_water_box.key
@@ -1,4 +1,5 @@
-parameters	./amoeba.prm
+!! DATE: 2022-07-05  UNITS: real
+parameters      ./amoeba.prm
 
 digits 10
 openmp-threads 1
@@ -16,4 +17,3 @@ taper 6
 
 polar-eps 1e-5
 usolve-diag 1.0
-
diff --git a/examples/amoeba/hippo_water.key b/examples/amoeba/hippo_water.key
index a61b83875b..1b509c2276 100644
--- a/examples/amoeba/hippo_water.key
+++ b/examples/amoeba/hippo_water.key
@@ -1,4 +1,5 @@
-parameters	./hippo.prm
+!! DATE: 2022-07-05  UNITS: real
+parameters      ./hippo.prm
 
 digits 8
 
@@ -6,4 +7,4 @@ cutoff 10
 taper 8
 
 polar-eps 1e-5
-usolve-diag 1.0
\ No newline at end of file
+usolve-diag 1.0
diff --git a/examples/amoeba/hippo_water_box.key b/examples/amoeba/hippo_water_box.key
index 1dd89919ed..24710cb465 100644
--- a/examples/amoeba/hippo_water_box.key
+++ b/examples/amoeba/hippo_water_box.key
@@ -1,4 +1,5 @@
-parameters	./hippo.prm
+!! DATE: 2022-07-05  UNITS: real
+parameters      ./hippo.prm
 
 digits 8
 verbose
@@ -19,4 +20,3 @@ taper 6
 
 polar-eps 1e-5
 usolve-diag 1.0
-
diff --git a/examples/amoeba/log.5Jul22.ubiquitin.g++.1 b/examples/amoeba/log.5Jul22.ubiquitin.g++.1
index 74019ccdf9..161b74167c 100644
--- a/examples/amoeba/log.5Jul22.ubiquitin.g++.1
+++ b/examples/amoeba/log.5Jul22.ubiquitin.g++.1
@@ -57,7 +57,7 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     21 = max # of special neighbors
   special bonds CPU = 0.003 seconds
-  read_data CPU = 0.077 seconds
+  read_data CPU = 0.040 seconds
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
@@ -65,6 +65,7 @@ Reading potential file amoeba_ubiquitin.prm with DATE: 2022-07-05
 Skipping section:   AMOEBA Protein Force Field Atom Classes  
 Skipping section:   Torsion-Torsion Parameters  
 Skipping section:   Biopolymer Atom Type Conversions  
+Reading potential file amoeba_ubiquitin.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -75,7 +76,7 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     58 = max # of 1-5 neighbors
     21 = max # of special neighbors
-  special bonds CPU = 0.005 seconds
+  special bonds CPU = 0.004 seconds
 
 # thermo output
 
@@ -124,29 +125,29 @@ Per MPI rank memory allocation (min/avg/max) = 258.3 | 258.3 | 258.3 Mbytes
          3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
          4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
          5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
-Loop time of 6.65546 on 1 procs for 5 steps with 9737 atoms
+Loop time of 6.44802 on 1 procs for 5 steps with 9737 atoms
 
-Performance: 0.065 ns/day, 369.748 hours/ns, 0.751 timesteps/s
+Performance: 0.067 ns/day, 358.224 hours/ns, 0.775 timesteps/s
 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0105468      0.16%
-  Hal     time: 1.57051       23.62%
-  Mpole   time: 0.805631      12.12%
-  Induce  time: 2.69099       40.48%
-  Polar   time: 1.57015       23.62%
-  Total   time: 6.64783     
+  Init    time: 0.0102334      0.16%
+  Hal     time: 1.53439       23.82%
+  Mpole   time: 0.799674      12.42%
+  Induce  time: 2.57766       40.02%
+  Polar   time: 1.51886       23.58%
+  Total   time: 6.44082     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 6.6478     | 6.6478     | 6.6478     |   0.0 | 99.89
-Bond    | 0.0052138  | 0.0052138  | 0.0052138  |   0.0 |  0.08
+Pair    | 6.4408     | 6.4408     | 6.4408     |   0.0 | 99.89
+Bond    | 0.0049681  | 0.0049681  | 0.0049681  |   0.0 |  0.08
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0010535  | 0.0010535  | 0.0010535  |   0.0 |  0.02
-Output  | 0.00033674 | 0.00033674 | 0.00033674 |   0.0 |  0.01
-Modify  | 0.00085639 | 0.00085639 | 0.00085639 |   0.0 |  0.01
-Other   |            | 0.000145   |            |       |  0.00
+Comm    | 0.00097251 | 0.00097251 | 0.00097251 |   0.0 |  0.02
+Output  | 0.00031789 | 0.00031789 | 0.00031789 |   0.0 |  0.00
+Modify  | 0.00080532 | 0.00080532 | 0.00080532 |   0.0 |  0.01
+Other   |            | 0.0001288  |            |       |  0.00
 
 Nlocal:           9737 ave        9737 max        9737 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.ubiquitin.g++.4 b/examples/amoeba/log.5Jul22.ubiquitin.g++.4
index fed3f9896e..b337dae759 100644
--- a/examples/amoeba/log.5Jul22.ubiquitin.g++.4
+++ b/examples/amoeba/log.5Jul22.ubiquitin.g++.4
@@ -57,7 +57,7 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     21 = max # of special neighbors
   special bonds CPU = 0.001 seconds
-  read_data CPU = 0.036 seconds
+  read_data CPU = 0.062 seconds
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
@@ -65,6 +65,7 @@ Reading potential file amoeba_ubiquitin.prm with DATE: 2022-07-05
 Skipping section:   AMOEBA Protein Force Field Atom Classes  
 Skipping section:   Torsion-Torsion Parameters  
 Skipping section:   Biopolymer Atom Type Conversions  
+Reading potential file amoeba_ubiquitin.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -124,29 +125,29 @@ Per MPI rank memory allocation (min/avg/max) = 144.2 | 144.7 | 145.4 Mbytes
          3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
          4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
          5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
-Loop time of 2.1516 on 4 procs for 5 steps with 9737 atoms
+Loop time of 2.1567 on 4 procs for 5 steps with 9737 atoms
 
-Performance: 0.201 ns/day, 119.533 hours/ns, 2.324 timesteps/s
+Performance: 0.200 ns/day, 119.817 hours/ns, 2.318 timesteps/s
 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0116891      0.54%
-  Hal     time: 0.423411      19.72%
-  Mpole   time: 0.269917      12.57%
-  Induce  time: 0.929983      43.30%
-  Polar   time: 0.512586      23.87%
-  Total   time: 2.14759     
+  Init    time: 0.0115153      0.53%
+  Hal     time: 0.445713      20.70%
+  Mpole   time: 0.282302      13.11%
+  Induce  time: 0.90538       42.06%
+  Polar   time: 0.507821      23.59%
+  Total   time: 2.15273     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.1477     | 2.1477     | 2.1477     |   0.0 | 99.82
-Bond    | 0.001184   | 0.0014529  | 0.0016771  |   0.5 |  0.07
+Pair    | 2.1527     | 2.1528     | 2.1529     |   0.0 | 99.82
+Bond    | 0.0012019  | 0.0014482  | 0.0016726  |   0.4 |  0.07
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0015356  | 0.0017027  | 0.001922   |   0.4 |  0.08
-Output  | 0.00027025 | 0.0003219  | 0.00040484 |   0.0 |  0.01
-Modify  | 0.00028633 | 0.00030716 | 0.00032386 |   0.0 |  0.01
-Other   |            | 0.0001328  |            |       |  0.01
+Comm    | 0.0015211  | 0.0016953  | 0.0019541  |   0.4 |  0.08
+Output  | 0.00024653 | 0.00030686 | 0.0003922  |   0.0 |  0.01
+Modify  | 0.00028632 | 0.00030747 | 0.00033879 |   0.0 |  0.01
+Other   |            | 0.0001387  |            |       |  0.01
 
 Nlocal:        2434.25 ave        2498 max        2390 min
 Histogram: 1 1 0 0 1 0 0 0 0 1
diff --git a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1 b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
index 23b9fee06f..acf5cd5dba 100644
--- a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
+++ b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
@@ -40,14 +40,15 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-  read_data CPU = 0.012 seconds
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
 
 # force field
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water_box.key
 Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water_box.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -58,7 +59,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
+  special bonds CPU = 0.000 seconds
 
 # thermo output
 
@@ -112,29 +113,29 @@ Per MPI rank memory allocation (min/avg/max) = 56.94 | 56.94 | 56.94 Mbytes
         80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
         90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
        100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
-Loop time of 9.23157 on 1 procs for 100 steps with 648 atoms
+Loop time of 9.13006 on 1 procs for 100 steps with 648 atoms
 
-Performance: 0.936 ns/day, 25.643 hours/ns, 10.832 timesteps/s
+Performance: 0.946 ns/day, 25.361 hours/ns, 10.953 timesteps/s
 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0194993      0.21%
-  Hal     time: 0.383028       4.15%
-  Mpole   time: 0.935775      10.15%
-  Induce  time: 6.06306       65.76%
-  Polar   time: 1.81839       19.72%
-  Total   time: 9.21978     
+  Init    time: 0.0195637      0.21%
+  Hal     time: 0.383019       4.20%
+  Mpole   time: 0.942757      10.34%
+  Induce  time: 5.97653       65.54%
+  Polar   time: 1.79658       19.70%
+  Total   time: 9.11849     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 9.2201     | 9.2201     | 9.2201     |   0.0 | 99.88
-Bond    | 0.0024949  | 0.0024949  | 0.0024949  |   0.0 |  0.03
-Neigh   | 0.0046051  | 0.0046051  | 0.0046051  |   0.0 |  0.05
-Comm    | 0.0023611  | 0.0023611  | 0.0023611  |   0.0 |  0.03
-Output  | 0.00045516 | 0.00045516 | 0.00045516 |   0.0 |  0.00
-Modify  | 0.00070554 | 0.00070554 | 0.00070554 |   0.0 |  0.01
-Other   |            | 0.0008327  |            |       |  0.01
+Pair    | 9.1188     | 9.1188     | 9.1188     |   0.0 | 99.88
+Bond    | 0.0025049  | 0.0025049  | 0.0025049  |   0.0 |  0.03
+Neigh   | 0.0045289  | 0.0045289  | 0.0045289  |   0.0 |  0.05
+Comm    | 0.0022625  | 0.0022625  | 0.0022625  |   0.0 |  0.02
+Output  | 0.00044299 | 0.00044299 | 0.00044299 |   0.0 |  0.00
+Modify  | 0.00069998 | 0.00069998 | 0.00069998 |   0.0 |  0.01
+Other   |            | 0.0008232  |            |       |  0.01
 
 Nlocal:            648 ave         648 max         648 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4 b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
index 1db1f9abee..a4ddd2f637 100644
--- a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
+++ b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
@@ -41,13 +41,14 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.005 seconds
+  read_data CPU = 0.008 seconds
 
 # force field
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water_box.key
 Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water_box.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -112,29 +113,29 @@ Per MPI rank memory allocation (min/avg/max) = 56.38 | 56.38 | 56.38 Mbytes
         80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
         90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
        100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
-Loop time of 3.62992 on 4 procs for 100 steps with 648 atoms
+Loop time of 3.55068 on 4 procs for 100 steps with 648 atoms
 
-Performance: 2.380 ns/day, 10.083 hours/ns, 27.549 timesteps/s
+Performance: 2.433 ns/day, 9.863 hours/ns, 28.164 timesteps/s
 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0211291      0.58%
-  Hal     time: 0.114718       3.17%
-  Mpole   time: 0.329891       9.11%
-  Induce  time: 2.5339        69.99%
-  Polar   time: 0.620639      17.14%
-  Total   time: 3.6203      
+  Init    time: 0.0212328      0.60%
+  Hal     time: 0.112487       3.18%
+  Mpole   time: 0.322738       9.11%
+  Induce  time: 2.47321       69.83%
+  Polar   time: 0.611925      17.28%
+  Total   time: 3.54162     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.6209     | 3.621      | 3.6211     |   0.0 | 99.75
-Bond    | 0.00085544 | 0.00087038 | 0.00090469 |   0.0 |  0.02
-Neigh   | 0.0014354  | 0.0014405  | 0.0014453  |   0.0 |  0.04
-Comm    | 0.004823   | 0.0048746  | 0.0049092  |   0.0 |  0.13
-Output  | 0.00038727 | 0.00043628 | 0.00055233 |   0.0 |  0.01
-Modify  | 0.00033814 | 0.0003491  | 0.00037267 |   0.0 |  0.01
-Other   |            | 0.0009691  |            |       |  0.03
+Pair    | 3.5421     | 3.5423     | 3.5425     |   0.0 | 99.76
+Bond    | 0.00080566 | 0.00088074 | 0.00099188 |   0.0 |  0.02
+Neigh   | 0.0014246  | 0.0014359  | 0.0014469  |   0.0 |  0.04
+Comm    | 0.0043463  | 0.0045083  | 0.0046393  |   0.2 |  0.13
+Output  | 0.00035535 | 0.00039745 | 0.00051597 |   0.0 |  0.01
+Modify  | 0.00034241 | 0.00035548 | 0.00036576 |   0.0 |  0.01
+Other   |            | 0.0008093  |            |       |  0.02
 
 Nlocal:            162 ave         164 max         159 min
 Histogram: 1 0 0 0 0 0 1 0 1 1
diff --git a/examples/amoeba/log.5Jul22.water_box.hippo.g++.1 b/examples/amoeba/log.5Jul22.water_box.hippo.g++.1
index 1c998687f4..c398031b24 100644
--- a/examples/amoeba/log.5Jul22.water_box.hippo.g++.1
+++ b/examples/amoeba/log.5Jul22.water_box.hippo.g++.1
@@ -48,6 +48,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water_box.key
 Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water_box.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -109,31 +110,31 @@ Per MPI rank memory allocation (min/avg/max) = 56.46 | 56.46 | 56.46 Mbytes
          3   83.751912     -2189.1561      36.936027      32.349803      0              0              69.285831     -1958.3477      1505.3642      2789.4989     -1919.6532      227.71216      3.4467207      240.18575     -91.250567    
          4   59.186129     -2195.3882      116.40559      17.314099      0              0              133.71969     -1947.5231      7666.6109      9441.7634      4355.1915      6787.0543      329.33631     -768.83277     -966.66638    
          5   70.911532     -2215.1422      115.71443      14.75745       0              0              130.47188     -1947.9114      7292.9034      8506.6309      4019.0295      6458.6256      348.80878     -911.32703     -1060.6123    
-Loop time of 0.326218 on 1 procs for 5 steps with 648 atoms
+Loop time of 0.328535 on 1 procs for 5 steps with 648 atoms
 
-Performance: 1.324 ns/day, 18.123 hours/ns, 15.327 timesteps/s
+Performance: 1.315 ns/day, 18.252 hours/ns, 15.219 timesteps/s
 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 0.000842282    0.26%
-  Repulse time: 0.0383544     11.78%
-  Disp    time: 0.0173558      5.33%
-  Mpole   time: 0.0613861     18.85%
-  Induce  time: 0.121337      37.26%
-  Polar   time: 0.0763061     23.43%
-  Qxfer   time: 0.0101016      3.10%
-  Total   time: 0.325683    
+  Init    time: 0.000827146    0.25%
+  Repulse time: 0.0383201     11.68%
+  Disp    time: 0.0174221      5.31%
+  Mpole   time: 0.0612574     18.67%
+  Induce  time: 0.123563      37.67%
+  Polar   time: 0.076967      23.46%
+  Qxfer   time: 0.00966432     2.95%
+  Total   time: 0.328021    
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.3257     | 0.3257     | 0.3257     |   0.0 | 99.84
-Bond    | 0.00013737 | 0.00013737 | 0.00013737 |   0.0 |  0.04
+Pair    | 0.32803    | 0.32803    | 0.32803    |   0.0 | 99.85
+Bond    | 0.00013553 | 0.00013553 | 0.00013553 |   0.0 |  0.04
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0001122  | 0.0001122  | 0.0001122  |   0.0 |  0.03
-Output  | 0.00020981 | 0.00020981 | 0.00020981 |   0.0 |  0.06
-Modify  | 3.4058e-05 | 3.4058e-05 | 3.4058e-05 |   0.0 |  0.01
-Other   |            | 2.595e-05  |            |       |  0.01
+Comm    | 8.9842e-05 | 8.9842e-05 | 8.9842e-05 |   0.0 |  0.03
+Output  | 0.00021433 | 0.00021433 | 0.00021433 |   0.0 |  0.07
+Modify  | 3.4997e-05 | 3.4997e-05 | 3.4997e-05 |   0.0 |  0.01
+Other   |            | 2.511e-05  |            |       |  0.01
 
 Nlocal:            648 ave         648 max         648 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_box.hippo.g++.4 b/examples/amoeba/log.5Jul22.water_box.hippo.g++.4
index 80730c0301..35b8e2bd9b 100644
--- a/examples/amoeba/log.5Jul22.water_box.hippo.g++.4
+++ b/examples/amoeba/log.5Jul22.water_box.hippo.g++.4
@@ -41,13 +41,14 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.007 seconds
+  read_data CPU = 0.005 seconds
 
 # force field
 
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water_box.key
 Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water_box.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -109,31 +110,31 @@ Per MPI rank memory allocation (min/avg/max) = 55.94 | 55.94 | 55.94 Mbytes
          3   83.751912     -2189.1561      36.936027      32.349803      0              0              69.285831     -1958.3477      1505.3642      2789.4989     -1919.6532      227.71216      3.4467207      240.18575     -91.250567    
          4   59.186129     -2195.3882      116.40559      17.314099      0              0              133.71969     -1947.5231      7666.6109      9441.7634      4355.1915      6787.0543      329.33631     -768.83277     -966.66638    
          5   70.911532     -2215.1422      115.71443      14.75745       0              0              130.47188     -1947.9114      7292.9034      8506.6309      4019.0295      6458.6256      348.80878     -911.32703     -1060.6123    
-Loop time of 0.122 on 4 procs for 5 steps with 648 atoms
+Loop time of 0.122575 on 4 procs for 5 steps with 648 atoms
 
-Performance: 3.541 ns/day, 6.778 hours/ns, 40.984 timesteps/s
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 3.524 ns/day, 6.810 hours/ns, 40.792 timesteps/s
+99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 0.000810221    0.67%
-  Repulse time: 0.0125366     10.36%
-  Disp    time: 0.00623213     5.15%
-  Mpole   time: 0.0210595     17.40%
-  Induce  time: 0.0506279     41.83%
-  Polar   time: 0.026832      22.17%
-  Qxfer   time: 0.00292863     2.42%
-  Total   time: 0.121027    
+  Init    time: 0.000860363    0.71%
+  Repulse time: 0.0125286     10.32%
+  Disp    time: 0.00643959     5.30%
+  Mpole   time: 0.0212485     17.50%
+  Induce  time: 0.0494722     40.74%
+  Polar   time: 0.0278425     22.93%
+  Qxfer   time: 0.00305419     2.51%
+  Total   time: 0.121446    
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.12089    | 0.12109    | 0.12131    |   0.0 | 99.25
-Bond    | 4.8642e-05 | 5.2114e-05 | 6.0555e-05 |   0.0 |  0.04
+Pair    | 0.12142    | 0.12151    | 0.12158    |   0.0 | 99.13
+Bond    | 6.0063e-05 | 6.7176e-05 | 7.9312e-05 |   0.0 |  0.05
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00035781 | 0.00058015 | 0.00076608 |   0.0 |  0.48
-Output  | 0.0001878  | 0.00022879 | 0.00026441 |   0.0 |  0.19
-Modify  | 1.7668e-05 | 1.8481e-05 | 1.9751e-05 |   0.0 |  0.02
-Other   |            | 3.389e-05  |            |       |  0.03
+Comm    | 0.00042855 | 0.00057228 | 0.00067923 |   0.0 |  0.47
+Output  | 0.00031594 | 0.00036048 | 0.0004471  |   0.0 |  0.29
+Modify  | 3.0303e-05 | 3.1698e-05 | 3.2468e-05 |   0.0 |  0.03
+Other   |            | 3.774e-05  |            |       |  0.03
 
 Nlocal:            162 ave         166 max         159 min
 Histogram: 2 0 0 0 0 0 0 1 0 1
diff --git a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1 b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
index c9aa2ba0a1..a6f5fd1f0d 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
+++ b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
@@ -48,6 +48,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -108,29 +109,29 @@ Per MPI rank memory allocation (min/avg/max) = 48.33 | 48.33 | 48.33 Mbytes
          3   22.599529     -5.0641035      0.0093422156   0.28736734     0              0              0.29670956    -4.4305695      7832.024      -6436.638       34275.274     -8676.6339     -46.038158     -20245.105     -46.202354    
          4   30.447598     -5.0072832      0.0076827791   0.11282886     0              0              0.12051164    -4.432979       12374.854      6652.5061      24658.364     -25.4576       -23.025707     -13137.295     -27.801932    
          5   33.189086     -4.9523094      0.0086012541   0.015399005    0              0              0.024000259   -4.4336573      10023.674      11810.883      8754.5769      3140.658       0.25267021    -3546.6216     -6.83205      
-Loop time of 0.000214688 on 1 procs for 5 steps with 6 atoms
+Loop time of 0.000215006 on 1 procs for 5 steps with 6 atoms
 
-Performance: 2012.222 ns/day, 0.012 hours/ns, 23289.611 timesteps/s
-65.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 2009.246 ns/day, 0.012 hours/ns, 23255.165 timesteps/s
+78.1% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 5.306e-06      4.54%
-  Hal     time: 6.681e-06      5.72%
-  Mpole   time: 1.6221e-05    13.88%
-  Induce  time: 5.6723e-05    48.54%
-  Polar   time: 3.1532e-05    26.98%
-  Total   time: 0.000116854 
+  Init    time: 5.213e-06      4.42%
+  Hal     time: 6.546e-06      5.55%
+  Mpole   time: 1.5909e-05    13.48%
+  Induce  time: 5.8305e-05    49.39%
+  Polar   time: 3.1695e-05    26.85%
+  Total   time: 0.000118041 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00011888 | 0.00011888 | 0.00011888 |   0.0 | 55.37
-Bond    | 3.797e-06  | 3.797e-06  | 3.797e-06  |   0.0 |  1.77
+Pair    | 0.00011999 | 0.00011999 | 0.00011999 |   0.0 | 55.81
+Bond    | 3.429e-06  | 3.429e-06  | 3.429e-06  |   0.0 |  1.59
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 7.24e-07   | 7.24e-07   | 7.24e-07   |   0.0 |  0.34
-Output  | 8.4738e-05 | 8.4738e-05 | 8.4738e-05 |   0.0 | 39.47
-Modify  | 1.53e-06   | 1.53e-06   | 1.53e-06   |   0.0 |  0.71
-Other   |            | 5.022e-06  |            |       |  2.34
+Comm    | 6.69e-07   | 6.69e-07   | 6.69e-07   |   0.0 |  0.31
+Output  | 8.4574e-05 | 8.4574e-05 | 8.4574e-05 |   0.0 | 39.34
+Modify  | 1.595e-06  | 1.595e-06  | 1.595e-06  |   0.0 |  0.74
+Other   |            | 4.744e-06  |            |       |  2.21
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4 b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
index 94901fdf24..965cc5f5e5 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
+++ b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
@@ -41,13 +41,14 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.004 seconds
+  read_data CPU = 0.003 seconds
 
 # force field
 
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -108,29 +109,29 @@ Per MPI rank memory allocation (min/avg/max) = 48.35 | 48.48 | 48.62 Mbytes
          3   22.599529     -5.0641035      0.0093422156   0.28736734     0              0              0.29670956    -4.4305695      7832.024      -6436.638       34275.274     -8676.6339     -46.038158     -20245.105     -46.202354    
          4   30.447598     -5.0072832      0.0076827791   0.11282886     0              0              0.12051164    -4.432979       12374.854      6652.5061      24658.364     -25.4576       -23.025707     -13137.295     -27.801932    
          5   33.189086     -4.9523094      0.0086012541   0.015399005    0              0              0.024000259   -4.4336573      10023.674      11810.883      8754.5769      3140.658       0.25267021    -3546.6216     -6.83205      
-Loop time of 0.000598353 on 4 procs for 5 steps with 6 atoms
+Loop time of 0.000514756 on 4 procs for 5 steps with 6 atoms
 
-Performance: 721.982 ns/day, 0.033 hours/ns, 8356.278 timesteps/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 839.232 ns/day, 0.029 hours/ns, 9713.335 timesteps/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 1.3678e-05     3.81%
-  Hal     time: 3.5045e-06     0.97%
-  Mpole   time: 2.3748e-05     6.61%
-  Induce  time: 0.000284514   79.15%
-  Polar   time: 3.3521e-05     9.33%
-  Total   time: 0.000359445 
+  Init    time: 1.1899e-05     3.41%
+  Hal     time: 2.53025e-06    0.73%
+  Mpole   time: 1.78605e-05    5.12%
+  Induce  time: 0.000291075   83.49%
+  Polar   time: 2.47857e-05    7.11%
+  Total   time: 0.000348626 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00035282 | 0.00038565 | 0.00040584 |   0.0 | 64.45
-Bond    | 1.637e-06  | 3.2485e-06 | 4.816e-06  |   0.0 |  0.54
+Pair    | 0.00034972 | 0.00037431 | 0.00039297 |   0.0 | 72.72
+Bond    | 1.243e-06  | 2.7775e-06 | 4.618e-06  |   0.0 |  0.54
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.4157e-05 | 3.2696e-05 | 5.1431e-05 |   0.0 |  5.46
-Output  | 0.00014589 | 0.0001627  | 0.00018978 |   0.0 | 27.19
-Modify  | 1.649e-06  | 2.0097e-06 | 2.209e-06  |   0.0 |  0.34
-Other   |            | 1.205e-05  |            |       |  2.01
+Comm    | 1.4468e-05 | 2.4821e-05 | 4.155e-05  |   0.0 |  4.82
+Output  | 9.2384e-05 | 0.00010253 | 0.0001268  |   0.0 | 19.92
+Modify  | 1.439e-06  | 1.7457e-06 | 2.12e-06   |   0.0 |  0.34
+Other   |            | 8.573e-06  |            |       |  1.67
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1 b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
index dccb8dee21..137b6f4123 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
+++ b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
@@ -48,6 +48,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
 Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -110,31 +111,31 @@ Per MPI rank memory allocation (min/avg/max) = 47.9 | 47.9 | 47.9 Mbytes
          3   18.15288      -4.9496234      0.010334146    0.19125791     0              0              0.20159205    -4.47748        7115.3453     -5853.149       32274.916     -8557.0355     -41.982111     -17374.865     -42.455978    
          4   24.248994     -4.9153331      0.0093063079   0.065238074    0              0              0.074544382   -4.4793805      11356.801      5716.9586      25838.412     -2135.3667     -22.820662     -10495.224     -28.045156    
          5   26.136423     -4.8829114      0.0095061937   0.0039834608   0              0              0.013489654   -4.4798832      9044.3732      10498.874      11345.536      276.34491     -1.1467483     -1185.8556     -8.820154     
-Loop time of 0.000210439 on 1 procs for 5 steps with 6 atoms
+Loop time of 0.000212779 on 1 procs for 5 steps with 6 atoms
 
-Performance: 2052.851 ns/day, 0.012 hours/ns, 23759.854 timesteps/s
-98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 2030.276 ns/day, 0.012 hours/ns, 23498.560 timesteps/s
+98.2% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 5.006e-06      4.58%
-  Repulse time: 1.3587e-05    12.42%
-  Disp    time: 5.471e-06      5.00%
-  Mpole   time: 2.1321e-05    19.49%
-  Induce  time: 3.7665e-05    34.43%
-  Polar   time: 2.3919e-05    21.87%
-  Qxfer   time: 2.295e-06      2.10%
-  Total   time: 0.000109391 
+  Init    time: 4.362e-06      3.79%
+  Repulse time: 1.3969e-05    12.14%
+  Disp    time: 5.254e-06      4.57%
+  Mpole   time: 2.6047e-05    22.64%
+  Induce  time: 3.9053e-05    33.95%
+  Polar   time: 2.3991e-05    20.86%
+  Qxfer   time: 2.22e-06       1.93%
+  Total   time: 0.000115031 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00011125 | 0.00011125 | 0.00011125 |   0.0 | 52.86
-Bond    | 3.062e-06  | 3.062e-06  | 3.062e-06  |   0.0 |  1.46
+Pair    | 0.00011699 | 0.00011699 | 0.00011699 |   0.0 | 54.98
+Bond    | 3.135e-06  | 3.135e-06  | 3.135e-06  |   0.0 |  1.47
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 6.3e-07    | 6.3e-07    | 6.3e-07    |   0.0 |  0.30
-Output  | 8.8087e-05 | 8.8087e-05 | 8.8087e-05 |   0.0 | 41.86
-Modify  | 1.664e-06  | 1.664e-06  | 1.664e-06  |   0.0 |  0.79
-Other   |            | 5.749e-06  |            |       |  2.73
+Comm    | 5.59e-07   | 5.59e-07   | 5.59e-07   |   0.0 |  0.26
+Output  | 8.5468e-05 | 8.5468e-05 | 8.5468e-05 |   0.0 | 40.17
+Modify  | 1.509e-06  | 1.509e-06  | 1.509e-06  |   0.0 |  0.71
+Other   |            | 5.117e-06  |            |       |  2.40
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4 b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
index 3758759b7a..0b1142db34 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
+++ b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
@@ -48,6 +48,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
 Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -110,31 +111,31 @@ Per MPI rank memory allocation (min/avg/max) = 47.91 | 48.04 | 48.18 Mbytes
          3   18.15288      -4.9496234      0.010334146    0.19125791     0              0              0.20159205    -4.47748        7115.3453     -5853.149       32274.916     -8557.0355     -41.982111     -17374.865     -42.455978    
          4   24.248994     -4.9153331      0.0093063079   0.065238074    0              0              0.074544382   -4.4793805      11356.801      5716.9586      25838.412     -2135.3667     -22.820662     -10495.224     -28.045156    
          5   26.136423     -4.8829114      0.0095061937   0.0039834608   0              0              0.013489654   -4.4798832      9044.3732      10498.874      11345.536      276.34491     -1.1467483     -1185.8556     -8.820154     
-Loop time of 0.000488464 on 4 procs for 5 steps with 6 atoms
+Loop time of 0.000517582 on 4 procs for 5 steps with 6 atoms
 
-Performance: 884.405 ns/day, 0.027 hours/ns, 10236.169 timesteps/s
-70.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 834.650 ns/day, 0.029 hours/ns, 9660.305 timesteps/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 1.2924e-05     4.50%
-  Repulse time: 2.01283e-05    7.01%
-  Disp    time: 3.04475e-06    1.06%
-  Mpole   time: 3.51807e-05   12.25%
-  Induce  time: 0.000183034   63.71%
-  Polar   time: 3.13832e-05   10.92%
-  Qxfer   time: 1.44475e-06    0.50%
-  Total   time: 0.000287298 
+  Init    time: 1.2878e-05     4.19%
+  Repulse time: 1.95775e-05    6.37%
+  Disp    time: 3.19075e-06    1.04%
+  Mpole   time: 3.54465e-05   11.54%
+  Induce  time: 0.000202696   65.99%
+  Polar   time: 3.1646e-05    10.30%
+  Qxfer   time: 1.54075e-06    0.50%
+  Total   time: 0.000307141 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00028193 | 0.00030553 | 0.00032173 |   0.0 | 62.55
-Bond    | 1.317e-06  | 2.7712e-06 | 4.847e-06  |   0.0 |  0.57
+Pair    | 0.00030206 | 0.00032867 | 0.00034858 |   0.0 | 63.50
+Bond    | 1.25e-06   | 2.9003e-06 | 5.069e-06  |   0.0 |  0.56
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.3015e-05 | 3.0698e-05 | 4.1342e-05 |   0.0 |  6.28
-Output  | 0.00012315 | 0.00013964 | 0.00015356 |   0.0 | 28.59
-Modify  | 1.445e-06  | 1.881e-06  | 2.366e-06  |   0.0 |  0.39
-Other   |            | 7.949e-06  |            |       |  1.63
+Comm    | 1.2972e-05 | 3.2595e-05 | 4.1932e-05 |   0.0 |  6.30
+Output  | 0.00012571 | 0.00014253 | 0.000161   |   0.0 | 27.54
+Modify  | 1.414e-06  | 2.006e-06  | 2.581e-06  |   0.0 |  0.39
+Other   |            | 8.876e-06  |            |       |  1.71
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1 b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
index 03224a076e..210672e638 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
+++ b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
@@ -48,6 +48,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -107,29 +108,29 @@ Per MPI rank memory allocation (min/avg/max) = 48.28 | 48.28 | 48.28 Mbytes
          3   15.996484     -46.59119       0.087228651    1.3862662      0              0              1.4734948     -44.307093      15705.166      28374.161      4124.662       13087.621     -6242.1769      3159.6508      1787.4159    
          4   10.888785     -45.839064      0.062461924    0.96598997     0              0              1.0284519     -44.258837      30226.38       48920.372      15666.108      25051.837     -9443.9251      2603.8275      435.5257     
          5   10.58575      -45.503287      0.071817565    0.64254674     0              0              0.71436431    -44.252503      31899.04       51066.283      18170.57       25448.409     -9478.6752      638.72265     -1011.7679    
-Loop time of 0.00100127 on 1 procs for 5 steps with 18 atoms
+Loop time of 0.00102528 on 1 procs for 5 steps with 18 atoms
 
-Performance: 431.450 ns/day, 0.056 hours/ns, 4993.633 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 421.350 ns/day, 0.057 hours/ns, 4876.736 timesteps/s
+97.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 1.2944e-05     1.45%
-  Hal     time: 6.4578e-05     7.21%
-  Mpole   time: 0.000124703   13.93%
-  Induce  time: 0.000435232   48.60%
-  Polar   time: 0.000257613   28.77%
-  Total   time: 0.000895454 
+  Init    time: 1.233e-05      1.38%
+  Hal     time: 6.1298e-05     6.86%
+  Mpole   time: 0.000124989   13.99%
+  Induce  time: 0.000435176   48.70%
+  Polar   time: 0.000259279   29.02%
+  Total   time: 0.000893503 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00089735 | 0.00089735 | 0.00089735 |   0.0 | 89.62
-Bond    | 6.783e-06  | 6.783e-06  | 6.783e-06  |   0.0 |  0.68
+Pair    | 0.0008955  | 0.0008955  | 0.0008955  |   0.0 | 87.34
+Bond    | 6.723e-06  | 6.723e-06  | 6.723e-06  |   0.0 |  0.66
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 6.36e-07   | 6.36e-07   | 6.36e-07   |   0.0 |  0.06
-Output  | 8.9119e-05 | 8.9119e-05 | 8.9119e-05 |   0.0 |  8.90
-Modify  | 2.385e-06  | 2.385e-06  | 2.385e-06  |   0.0 |  0.24
-Other   |            | 4.998e-06  |            |       |  0.50
+Comm    | 7.36e-07   | 7.36e-07   | 7.36e-07   |   0.0 |  0.07
+Output  | 0.00011472 | 0.00011472 | 0.00011472 |   0.0 | 11.19
+Modify  | 2.387e-06  | 2.387e-06  | 2.387e-06  |   0.0 |  0.23
+Other   |            | 5.206e-06  |            |       |  0.51
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4 b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
index 1f5aff9134..d0813a0677 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
+++ b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
@@ -48,6 +48,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 pair_style      amoeba
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -108,29 +109,29 @@ Per MPI rank memory allocation (min/avg/max) = 48.3 | 48.3 | 48.3 Mbytes
          3   15.996484     -46.59119       0.087228651    1.3862662      0              0              1.4734948     -44.307093      15705.166      28374.161      4124.662       13087.621     -6242.1769      3159.6508      1787.4159    
          4   10.888785     -45.839064      0.062461924    0.96598997     0              0              1.0284519     -44.258837      30226.38       48920.372      15666.108      25051.837     -9443.9251      2603.8275      435.5257     
          5   10.58575      -45.503287      0.071817565    0.64254674     0              0              0.71436431    -44.252503      31899.04       51066.283      18170.57       25448.409     -9478.6752      638.72265     -1011.7679    
-Loop time of 0.00124102 on 4 procs for 5 steps with 18 atoms
+Loop time of 0.00142392 on 4 procs for 5 steps with 18 atoms
 
-Performance: 348.100 ns/day, 0.069 hours/ns, 4028.938 timesteps/s
+Performance: 303.388 ns/day, 0.079 hours/ns, 3511.433 timesteps/s
 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 1.93587e-05    1.89%
-  Hal     time: 2.20198e-05    2.15%
-  Mpole   time: 0.0001019      9.94%
-  Induce  time: 0.000717017   69.95%
-  Polar   time: 0.000164237   16.02%
-  Total   time: 0.00102505  
+  Init    time: 1.91963e-05    1.62%
+  Hal     time: 2.47003e-05    2.08%
+  Mpole   time: 0.000133592   11.24%
+  Induce  time: 0.000773552   65.10%
+  Polar   time: 0.000236616   19.91%
+  Total   time: 0.00118822  
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0010331  | 0.0010362  | 0.0010375  |   0.0 | 83.50
-Bond    | 3.723e-06  | 5.0355e-06 | 5.6e-06    |   0.0 |  0.41
+Pair    | 0.0011966  | 0.0012002  | 0.0012035  |   0.0 | 84.29
+Bond    | 3.666e-06  | 5.2103e-06 | 6.517e-06  |   0.0 |  0.37
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.7872e-05 | 4.1093e-05 | 6.4155e-05 |   0.0 |  3.31
-Output  | 0.00012756 | 0.00014764 | 0.00016933 |   0.0 | 11.90
-Modify  | 1.808e-06  | 2.4647e-06 | 2.74e-06   |   0.0 |  0.20
-Other   |            | 8.565e-06  |            |       |  0.69
+Comm    | 1.5056e-05 | 5.6462e-05 | 7.9185e-05 |   0.0 |  3.97
+Output  | 0.00012635 | 0.00014701 | 0.00018782 |   0.0 | 10.32
+Modify  | 2.376e-06  | 2.7202e-06 | 3.086e-06  |   0.0 |  0.19
+Other   |            | 1.237e-05  |            |       |  0.87
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1 b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
index e6a765c0e8..ab074128a4 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
+++ b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
@@ -48,6 +48,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
 Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -109,31 +110,31 @@ Per MPI rank memory allocation (min/avg/max) = 47.84 | 47.84 | 47.84 Mbytes
          3   19.013509     -45.750445      0.043880608    0.9336078      0              0              0.97748841    -43.809471      18351.549      29896.314      6275.5012      17065.39      -6055.8639      3664.6024      3015.6633    
          4   11.017518     -45.12347       0.24124811     0.58878104     0              0              0.83002915    -43.735142      35358.63       54252.632      19050.919      31719.21      -9822.7607      3160.7845      1520.1368    
          5   12.143149     -44.904245      0.22320916     0.3270434      0              0              0.55025256    -43.738653      35160.919      53395.572      20272.979      30653.482     -9511.0241      1392.4959      35.692826    
-Loop time of 0.000984386 on 1 procs for 5 steps with 18 atoms
+Loop time of 0.000973993 on 1 procs for 5 steps with 18 atoms
 
-Performance: 438.852 ns/day, 0.055 hours/ns, 5079.308 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 443.535 ns/day, 0.054 hours/ns, 5133.507 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 1.2669e-05     1.45%
-  Repulse time: 0.000132325   15.15%
-  Disp    time: 4.2534e-05     4.87%
-  Mpole   time: 0.000177341   20.30%
-  Induce  time: 0.000303723   34.77%
-  Polar   time: 0.000179318   20.53%
-  Qxfer   time: 2.5413e-05     2.91%
-  Total   time: 0.000873466 
+  Init    time: 1.2301e-05     1.42%
+  Repulse time: 0.000131627   15.20%
+  Disp    time: 4.2386e-05     4.89%
+  Mpole   time: 0.000181895   21.00%
+  Induce  time: 0.000295778   34.15%
+  Polar   time: 0.000178781   20.64%
+  Qxfer   time: 2.3214e-05     2.68%
+  Total   time: 0.00086611  
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00087559 | 0.00087559 | 0.00087559 |   0.0 | 88.95
-Bond    | 6.455e-06  | 6.455e-06  | 6.455e-06  |   0.0 |  0.66
+Pair    | 0.0008683  | 0.0008683  | 0.0008683  |   0.0 | 89.15
+Bond    | 5.954e-06  | 5.954e-06  | 5.954e-06  |   0.0 |  0.61
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 7.87e-07   | 7.87e-07   | 7.87e-07   |   0.0 |  0.08
-Output  | 9.3142e-05 | 9.3142e-05 | 9.3142e-05 |   0.0 |  9.46
-Modify  | 2.351e-06  | 2.351e-06  | 2.351e-06  |   0.0 |  0.24
-Other   |            | 6.065e-06  |            |       |  0.62
+Comm    | 6.69e-07   | 6.69e-07   | 6.69e-07   |   0.0 |  0.07
+Output  | 9.1764e-05 | 9.1764e-05 | 9.1764e-05 |   0.0 |  9.42
+Modify  | 2.34e-06   | 2.34e-06   | 2.34e-06   |   0.0 |  0.24
+Other   |            | 4.965e-06  |            |       |  0.51
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4 b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
index 02d9b0f6f2..cea8fe5b53 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
+++ b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
@@ -48,6 +48,7 @@ Finding 1-2 1-3 1-4 neighbors ...
 pair_style      hippo
 pair_coeff      * * hippo_water.prm hippo_water.key
 Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
 Finding 1-2 1-3 1-4 neighbors ...
@@ -110,31 +111,31 @@ Per MPI rank memory allocation (min/avg/max) = 47.86 | 47.86 | 47.86 Mbytes
          3   19.013509     -45.750445      0.043880608    0.9336078      0              0              0.97748841    -43.809471      18351.549      29896.314      6275.5012      17065.39      -6055.8639      3664.6024      3015.6633    
          4   11.017518     -45.12347       0.24124811     0.58878104     0              0              0.83002915    -43.735142      35358.63       54252.632      19050.919      31719.21      -9822.7607      3160.7845      1520.1368    
          5   12.143149     -44.904245      0.22320916     0.3270434      0              0              0.55025256    -43.738653      35160.919      53395.572      20272.979      30653.482     -9511.0241      1392.4959      35.692826    
-Loop time of 0.00126451 on 4 procs for 5 steps with 18 atoms
+Loop time of 0.0010879 on 4 procs for 5 steps with 18 atoms
 
-Performance: 341.634 ns/day, 0.070 hours/ns, 3954.096 timesteps/s
-92.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 397.096 ns/day, 0.060 hours/ns, 4596.020 timesteps/s
+97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 1.75712e-05    1.72%
-  Repulse time: 0.000116156   11.39%
-  Disp    time: 1.69788e-05    1.66%
-  Mpole   time: 0.000178714   17.52%
-  Induce  time: 0.000515806   50.57%
-  Polar   time: 0.0001659     16.27%
-  Qxfer   time: 8.64975e-06    0.85%
-  Total   time: 0.00101993  
+  Init    time: 1.85215e-05    2.13%
+  Repulse time: 9.38538e-05   10.79%
+  Disp    time: 1.49635e-05    1.72%
+  Mpole   time: 0.000126348   14.53%
+  Induce  time: 0.000481476   55.36%
+  Polar   time: 0.000126323   14.53%
+  Qxfer   time: 8.01125e-06    0.92%
+  Total   time: 0.000869664 
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0010223  | 0.0010316  | 0.001045   |   0.0 | 81.58
-Bond    | 3.062e-06  | 4.3805e-06 | 5.123e-06  |   0.0 |  0.35
+Pair    | 0.00087311 | 0.00088213 | 0.00088962 |   0.0 | 81.09
+Bond    | 3.358e-06  | 4.3378e-06 | 4.915e-06  |   0.0 |  0.40
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.4853e-05 | 6.5245e-05 | 9.2753e-05 |   0.0 |  5.16
-Output  | 0.0001294  | 0.00014959 | 0.00018927 |   0.0 | 11.83
-Modify  | 1.595e-06  | 2.2495e-06 | 2.798e-06  |   0.0 |  0.18
-Other   |            | 1.145e-05  |            |       |  0.91
+Comm    | 2.4495e-05 | 4.3727e-05 | 6.9446e-05 |   0.0 |  4.02
+Output  | 0.00012885 | 0.00014625 | 0.00016056 |   0.0 | 13.44
+Modify  | 2.162e-06  | 2.5343e-06 | 2.766e-06  |   0.0 |  0.23
+Other   |            | 8.911e-06  |            |       |  0.82
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1

From 1599afc623bf6083e9d5bac6c7be10de21b07879 Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jrgiss05@gmail.com>
Date: Wed, 6 Jul 2022 00:45:36 -0400
Subject: [PATCH 535/585] clarify how reaxff/species decides when to reneighbor

---
 doc/src/fix_reaxff_species.rst | 19 ++++++++++++-------
 1 file changed, 12 insertions(+), 7 deletions(-)

diff --git a/doc/src/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst
index 208ee31009..11f0e7b7e7 100644
--- a/doc/src/fix_reaxff_species.rst
+++ b/doc/src/fix_reaxff_species.rst
@@ -68,13 +68,18 @@ the first line.
 .. warning::
 
    In order to compute averaged data, it is required that there are no
-   neighbor list rebuilds between the *Nfreq* steps. For that reason, fix
-   *reaxff/species* may change your neighbor list settings.  There will
-   be a warning message showing the new settings. Having an *Nfreq*
-   setting that is larger than what is required for correct computation
-   of the ReaxFF force field interactions can thus lead to incorrect
-   results.  For typical ReaxFF calculations a value of 100 is already
-   quite large.
+   neighbor list rebuilds for at least Nrepeat\*Nevery steps preceding
+   each *Nfreq* step.  For that reason, fix *reaxff/species* may
+   change your neighbor list settings.  Reneighboring will occur no
+   more frequently than every Nrepeat\*Nevery timesteps, and will
+   occur less frequently if *Nfreq* is not a multiple of
+   Nrepeat\*Nevery.  There will be a warning message showing the new
+   settings.  Having a *Nfreq* setting that is larger than what is
+   required for correct computation of the ReaxFF force field
+   interactions, in combination with certain *Nrepeat* and *Nevery*
+   settings, can thus lead to incorrect results.  For typical ReaxFF
+   calculations, reneighboring only every 100 steps is already quite a
+   low frequency.
 
 If the filename ends with ".gz", the output file is written in gzipped
 format.  A gzipped dump file will be about 3x smaller than the text version,

From 14299b36ba3b5a1bc390c913b9c24277cb9718b8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Jul 2022 08:59:08 -0400
Subject: [PATCH 536/585] correct force and energy for excluded pairs

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

diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
index 65619f0f65..7351c2a493 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp
+++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
@@ -124,7 +124,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
           slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda)));
           prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r;
           forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
-          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term);
 
         fpair = forcecoul * r2inv;
 
@@ -139,7 +139,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
 
         if (eflag) {
             ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
-          if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda));
         }
 
         if (evflag) ev_tally(i,j,nlocal,newton_pair,

From fc508bc7b1b244689d72108808663491d00e6353 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Jul 2022 08:59:49 -0400
Subject: [PATCH 537/585] apply clang-format

---
 src/EXTRA-PAIR/pair_coul_slater_long.cpp | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
index 7351c2a493..6662ae3721 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp
+++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
@@ -116,14 +116,14 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
 
       if (rsq < cut_coulsq) {
         r2inv = 1.0/rsq;
-          r = sqrt(rsq);
-          grij = g_ewald * r;
-          expm2 = exp(-grij*grij);
-          t = 1.0 / (1.0 + EWALD_P*grij);
-          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-          slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda)));
-          prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r;
-          forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
+        r = sqrt(rsq);
+        grij = g_ewald * r;
+        expm2 = exp(-grij*grij);
+        t = 1.0 / (1.0 + EWALD_P*grij);
+        erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+        slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda)));
+        prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r;
+        forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
         if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term);
 
         fpair = forcecoul * r2inv;
@@ -138,7 +138,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
         }
 
         if (eflag) {
-            ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
+          ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
           if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda));
         }
 

From 66c1d8bbca60809c452714dc13d5726cd1c33118 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Jul 2022 09:01:16 -0400
Subject: [PATCH 538/585] update unit test

---
 .../tests/mol-pair-coul_slater_long.yaml      | 128 +++++++++---------
 1 file changed, 64 insertions(+), 64 deletions(-)

diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
index becaaddacb..52efdaa52d 100644
--- a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:29 2022
+lammps_version: 23 Jun 2022
+date_generated: Thu Jul  7 09:00:39 2022
 epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
@@ -21,71 +21,71 @@ extract: ! |
   cut_coul 0
 natoms: 29
 init_vdwl: 0
-init_coul: 531.6959978948178
+init_coul: 254.5592842067175
 init_stress: ! |2-
-   2.5972486027624825e+02  1.6017698793801901e+02  2.4137753464923463e+02  1.1278136362375312e+02  7.5965726957592040e+01  4.3719482306226765e-01
+   1.1708139667614163e-01 -2.1626456898855512e+01 -1.2229635861086752e+01  1.1761975361937868e+01 -9.4490379133316071e-01  7.0303045871968024e+00
 init_forces: ! |2
-    1 -1.4505459775863072e+01 -1.3044138972612792e+01  2.1164399702389403e+01
-    2  1.7223357637414050e+01  1.1196601670721074e+01 -2.1963333681835362e+01
-    3  1.9690750992824077e-01  8.4027350365370912e-01  3.2676598741321244e-01
-    4 -4.1823205578686712e-01 -4.8034612329946474e-01 -6.2465767147804363e-01
-    5 -8.1067146840659532e-01 -7.0419963313519196e-01  1.0662874339675656e-01
-    6 -1.5369327833513578e+01  1.5524058497083976e+01  2.0805079862911210e+01
-    7  2.5724194203247794e+00 -6.5060840392199450e+00 -2.5818209750744270e+01
-    8  5.4989014023099685e+00 -1.3233615378795388e+01 -1.9749310147567481e+01
-    9  6.7810825735410649e+00  2.9735670644350400e+00  2.9299979326310858e+01
-   10  1.5690354534134865e+00 -3.8317369465722124e+00 -4.6200627486826261e-02
-   11 -3.3949224827476737e-01  6.3351363413160511e-01  4.2844876717729496e-01
-   12  3.5635170964422114e-01 -1.4508136789019890e+00  3.4423369459456787e+00
-   13  3.1047049296276570e+00 -1.3699917700047379e+00 -1.9294387191193760e-01
-   14 -1.8808718796901713e+00  4.5935276633752392e-01 -3.4319894559470154e+00
-   15  5.0373263520628020e-01  3.2293151135885791e+00  1.4501551118828643e-01
-   16  9.3153064058538995e+00 -7.2444035690649828e+00 -2.8031955215690214e+01
-   17 -1.2854116750038774e+01  1.2711581809604329e+01  2.2641980278104416e+01
-   18 -4.3096955761758995e+00 -1.9223912022853014e+01  7.9000623254438963e+01
-   19 -3.6557250488749723e+01 -2.4008797712603496e+01 -4.6906379653253587e+01
-   20  4.0430244682537058e+01  4.3367408075615103e+01 -3.0568173216213165e+01
-   21 -2.2233648415360879e+01 -2.5175462230434459e+01  7.7556799814543822e+01
-   22 -3.2896290497889161e+01 -7.4008238647922955e+00 -5.6779521143055455e+01
-   23  5.4738206511131686e+01  3.2962897136082404e+01 -2.0302232663948129e+01
-   24  1.6836507718223405e+01 -6.8988891903011790e+01  4.0189734824880482e+01
-   25 -4.9788824311046007e+01  1.0298368296372720e+01 -4.2822722831087503e+01
-   26  3.2480024672491567e+01  5.8484108401966807e+01  2.1410689331760921e+00
-   27  1.0631780570743651e+01 -7.5812252190257794e+01  2.6785237094554518e+01
-   28 -5.1807337133621779e+01  2.4969152478376095e+01 -3.5819948334944876e+01
-   29  4.1532654602026298e+01  5.0825271587590592e+01  9.0234792187328665e+00
+    1  1.0123638170253564e+00 -1.2509301778440569e+00  2.1945424754579066e+00
+    2  1.2954585046924219e+00 -1.6338868361150480e+00 -3.0887376983421388e+00
+    3  2.5466335168114949e-02 -1.3139527326988556e-02  3.5569205669245270e-02
+    4 -1.2001437337468715e-01 -5.6411226640158199e-02 -2.7885583471425601e-01
+    5 -5.1442751513887475e-01  3.3619784208637826e-01 -5.8612509036156044e-02
+    6  2.0722678070474260e-01 -2.0158659756241346e+00  1.2290591371946380e-01
+    7  1.2567425258842402e-01  1.6224546679223717e-01  1.2761543372504829e+00
+    8 -1.0885715086892622e+00  2.7631213623524755e+00 -1.1767360015218493e-01
+    9  1.4894653246735305e+00 -3.7617960133817596e+00  3.1053923325311867e+00
+   10 -7.1355785210118067e-02  3.1060808027765684e-02 -1.9612261171752393e-01
+   11 -6.7234571380736030e-01  7.7973238090172237e-01 -4.0949779264856478e-01
+   12  2.3138844234286426e+00 -4.3745924070374187e-01  1.4448078371866295e+00
+   13  1.4660368459556450e-01 -1.5128217536790745e-01 -1.4303100577311031e-01
+   14 -8.0170764963523022e-01  2.5412749138723761e-01 -3.4566627523769955e-01
+   15  3.3139749151276299e-01  7.0760705097098225e-02 -7.8854914191841807e-01
+   16  1.6259331841614227e-01 -9.7505266997933193e-01 -1.0324909305416741e+00
+   17 -2.8980837212603436e+00  5.6015117342873459e+00 -3.2180999995572175e+00
+   18 -1.9982604761757349e-02  2.3277591984645070e+00  5.7125759352746586e-01
+   19 -9.3976757841446423e-01 -2.1798221084742129e+00  4.9912918497113157e-01
+   20  5.2304880078763782e-01 -1.3238749831696685e-02  4.5568360647359851e-01
+   21 -4.8423714829029962e-01  1.3829719239752545e+00 -2.9605371449607998e-01
+   22 -5.7875171427304151e-01 -7.4682110680773817e-01  1.1868729457280150e-01
+   23  6.7125646044497977e-01 -2.4953977631185778e-01  6.5241242746355066e-01
+   24  2.4761790219940844e-01  1.3513641756258139e+00 -5.1709840925954764e-01
+   25 -1.1849995949271324e+00 -1.0312698215846192e+00 -5.7625135838985497e-01
+   26  4.6508977239668642e-01 -5.2650955871347083e-01  6.0143069461846999e-01
+   27 -7.4501807019330935e-01  1.4539167477546999e+00 -6.3344271356143678e-01
+   28 -2.3479546881246116e-01 -1.0024440823389091e+00  1.1214449785783520e-01
+   29  1.3369115781539251e+00 -4.6930078970690337e-01  5.1006619404609643e-01
 run_vdwl: 0
-run_coul: 531.6316938435255
+run_coul: 254.55391272325517
 run_stress: ! |2-
-   2.6009236274938775e+02  1.6019149935649892e+02  2.4091972549720990e+02  1.1287278205291214e+02  7.6421249875941328e+01  1.0477154416076908e+00
+   1.0507664945308685e-01 -2.1621055562665443e+01 -1.2221091005466242e+01  1.1755690602099170e+01 -9.5887133975896877e-01  7.0291169104254232e+00
 run_forces: ! |2
-    1 -1.4505263340624662e+01 -1.3069826884538898e+01  2.1092273240232334e+01
-    2  1.7216929699569594e+01  1.1222653354918181e+01 -2.1892026658892760e+01
-    3  1.9689659133582163e-01  8.4089709839905469e-01  3.2691229507601138e-01
-    4 -4.1534123724459276e-01 -4.7942040205303499e-01 -6.2372283685814967e-01
-    5 -8.0983629907930077e-01 -7.0364522896705939e-01  1.0613059784230094e-01
-    6 -1.5349604856791370e+01  1.5522546924799940e+01  2.0756281297832874e+01
-    7  2.5720205395173057e+00 -6.5136694191526150e+00 -2.5754699982146299e+01
-    8  5.4783011177980798e+00 -1.3193790377127209e+01 -1.9732158944509290e+01
-    9  6.7823956616450456e+00  2.9328643102381267e+00  2.9267293877977238e+01
-   10  1.5701490834675309e+00 -3.8293776378819531e+00 -4.4681502716367193e-02
-   11 -3.4080685500280089e-01  6.3394138301719993e-01  4.2521300521638838e-01
-   12  3.6335920149821210e-01 -1.4542882227067147e+00  3.4250588402471536e+00
-   13  3.1021896119350991e+00 -1.3629775427304498e+00 -1.9236601260012270e-01
-   14 -1.8791529231416744e+00  4.5416896729772194e-01 -3.4214086468019449e+00
-   15  4.9947705909602841e-01  3.2294681516348525e+00  1.5065456540899641e-01
-   16  9.3152895494380115e+00 -7.2584606007912740e+00 -2.8037105174417249e+01
-   17 -1.2853807315028448e+01  1.2730457404190695e+01  2.2646649542757135e+01
-   18 -3.8896274444740597e+00 -1.8742984005196448e+01  7.8575622292818892e+01
-   19 -3.6657681210304887e+01 -2.4147367233205287e+01 -4.6880920994817359e+01
-   20  4.0110836482195197e+01  4.3026017430590635e+01 -3.0166674909873894e+01
-   21 -2.2266717418800365e+01 -2.5007792207614962e+01  7.7439548112199361e+01
-   22 -3.2986424583514150e+01 -7.4943575521934962e+00 -5.6719145374965272e+01
-   23  5.4861504180702049e+01  3.2888028352139067e+01 -2.0245497429195499e+01
-   24  1.6994333620812245e+01 -6.9071608975734406e+01  4.0281992417369800e+01
-   25 -5.0022578934028282e+01  1.0236526699813956e+01 -4.3029340089682030e+01
-   26  3.2556772729625038e+01  5.8630191330865074e+01  2.2575959885742858e+00
-   27  1.0740675179027832e+01 -7.5810812405906574e+01  2.6655288241835144e+01
-   28 -5.1859214575097845e+01  2.4967730720910470e+01 -3.5779461664571272e+01
-   29  4.1474926685469335e+01  5.0824886566985427e+01  9.1126959066595141e+00
+    1  1.0112873572811580e+00 -1.2530276549384933e+00  2.1914171798830568e+00
+    2  1.2910756618724584e+00 -1.6320587244040410e+00 -3.0856670933130275e+00
+    3  2.5417581409305202e-02 -1.3319027044403169e-02  3.5458204071365587e-02
+    4 -1.1903572341057568e-01 -5.6295979790903755e-02 -2.7900490837896463e-01
+    5 -5.1384628561765300e-01  3.3652540945011555e-01 -5.8862099577371089e-02
+    6  2.0557510022365150e-01 -2.0123835505068053e+00  1.2614266602622692e-01
+    7  1.2735793319460478e-01  1.5853467760283904e-01  1.2701822406914272e+00
+    8 -1.0845932144371644e+00  2.7620784785572590e+00 -1.1812899137169540e-01
+    9  1.4885988571079642e+00 -3.7664983214134815e+00  3.1092838634072559e+00
+   10 -7.1576372143287825e-02  3.0962708284801813e-02 -1.9638669006856277e-01
+   11 -6.7233593581762241e-01  7.8020791757188945e-01 -4.0861239677017752e-01
+   12  2.3142942085570231e+00 -4.3672211901097824e-01  1.4445175637184764e+00
+   13  1.4585640919457624e-01 -1.5151491185814414e-01 -1.4301903387021225e-01
+   14 -8.0211823601348731e-01  2.5440367515238671e-01 -3.4418722798600709e-01
+   15  3.3243392757719303e-01  6.9345316666666712e-02 -7.8979319762464939e-01
+   16  1.6228153766652689e-01 -9.7649864654379481e-01 -1.0325498581820041e+00
+   17 -2.8985741606086464e+00  5.6081200657787251e+00 -3.2210360520327095e+00
+   18 -2.4779821561789064e-02  2.3252812699411116e+00  5.7548476355559375e-01
+   19 -9.3073282073812136e-01 -2.1761428427184564e+00  5.0466585562048227e-01
+   20  5.1962859124254412e-01 -1.3823144408831962e-02  4.4616022167444958e-01
+   21 -4.8279265992792930e-01  1.3791791897341579e+00 -2.9615403241565003e-01
+   22 -5.7432971719583037e-01 -7.4279690320955927e-01  1.2017370691438947e-01
+   23  6.6583750391632179e-01 -2.5085912738116967e-01  6.5043205083268785e-01
+   24  2.4365888962669718e-01  1.3544800679852296e+00 -5.2159886075913586e-01
+   25 -1.1794061912936245e+00 -1.0316188106119735e+00 -5.6975657126355306e-01
+   26  4.6484502577860515e-01 -5.2739147192840230e-01  6.0227258976224862e-01
+   27 -7.4688344945317542e-01  1.4562803511493001e+00 -6.3143583726328756e-01
+   28 -2.3319583763082030e-01 -1.0037908986220945e+00  1.1105104982326264e-01
+   29  1.3360518412010989e+00 -4.7065699348295009e-01  5.0895089489608403e-01
 ...

From 0bae7108b503bf194fdabea13a9c57da78a8a92c Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 11:09:10 -0600
Subject: [PATCH 539/585] Whitespace and format

---
 lammps                       |   1 +
 src/ML-SNAP/compute_snap.cpp | 144 ++++++++++++++++++-----------------
 src/ML-SNAP/compute_snap.h   |   1 -
 3 files changed, 75 insertions(+), 71 deletions(-)
 create mode 120000 lammps

diff --git a/lammps b/lammps
new file mode 120000
index 0000000000..6ce10c039d
--- /dev/null
+++ b/lammps
@@ -0,0 +1 @@
+python/lammps/
\ No newline at end of file
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 5b935320ee..dca3fd3c01 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -24,7 +24,6 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
-#include "universe.h" // For MPI
 
 #include <cstring>
 
@@ -268,9 +267,9 @@ void ComputeSnap::init()
   // allocate memory for global array
 
   memory->create(snap,size_array_rows,size_array_cols,
-		 "snap:snap");
+                 "snap:snap");
   memory->create(snapall,size_array_rows,size_array_cols,
-		 "snap:snapall");
+                 "snap:snapall");
   array = snapall;
 
   // find compute for reference energy
@@ -321,6 +320,7 @@ void ComputeSnap::compute_array()
   }
 
   // clear global array
+
   for (int irow = 0; irow < size_array_rows; irow++){
     for (int icoeff = 0; icoeff < size_array_cols; icoeff++){
       snap[irow][icoeff] = 0.0;
@@ -371,7 +371,9 @@ void ComputeSnap::compute_array()
       const int typeoffset_global = nvalues*(itype-1);
 
       if (dgradflag){
+
         // dBi/dRi tags
+
         snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
         snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = atom->tag[i]-1;
         snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
@@ -381,7 +383,9 @@ void ComputeSnap::compute_array()
         snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
         snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = atom->tag[i]-1;
         snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
+
         // dBi/dRj tags
+
         for (int j=0; j<natoms; j++){
           snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
           snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = j;
@@ -451,72 +455,72 @@ void ComputeSnap::compute_array()
 
         // accumulate dBi/dRi, -dBi/dRj
 
-	      if (!dgradflag) {
+              if (!dgradflag) {
 
-	         double *snadi = snap_peratom[i]+typeoffset_local;
-	         double *snadj = snap_peratom[j]+typeoffset_local;
+                 double *snadi = snap_peratom[i]+typeoffset_local;
+                 double *snadj = snap_peratom[j]+typeoffset_local;
 
-	         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+                 for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
-	           snadi[icoeff] += snaptr->dblist[icoeff][0];
-	           snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
-	           snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
+                   snadi[icoeff] += snaptr->dblist[icoeff][0];
+                   snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
+                   snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
 
-	           snadj[icoeff] -= snaptr->dblist[icoeff][0];
-	           snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
-	           snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
-	         }
+                   snadj[icoeff] -= snaptr->dblist[icoeff][0];
+                   snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
+                   snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
+                 }
 
-	         if (quadraticflag) {
-	           const int quadraticoffset = ncoeff;
-	           snadi += quadraticoffset;
-	           snadj += quadraticoffset;
-	           int ncount = 0;
-	           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-	             double bi = snaptr->blist[icoeff];
-	             double bix = snaptr->dblist[icoeff][0];
-	             double biy = snaptr->dblist[icoeff][1];
-	             double biz = snaptr->dblist[icoeff][2];
+                 if (quadraticflag) {
+                   const int quadraticoffset = ncoeff;
+                   snadi += quadraticoffset;
+                   snadj += quadraticoffset;
+                   int ncount = 0;
+                   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+                     double bi = snaptr->blist[icoeff];
+                     double bix = snaptr->dblist[icoeff][0];
+                     double biy = snaptr->dblist[icoeff][1];
+                     double biz = snaptr->dblist[icoeff][2];
 
-	             // diagonal elements of quadratic matrix
+                     // diagonal elements of quadratic matrix
 
-	             double dbxtmp = bi*bix;
-	             double dbytmp = bi*biy;
-	             double dbztmp = bi*biz;
+                     double dbxtmp = bi*bix;
+                     double dbytmp = bi*biy;
+                     double dbztmp = bi*biz;
 
-	             snadi[ncount] +=         dbxtmp;
-	             snadi[ncount+yoffset] += dbytmp;
-	             snadi[ncount+zoffset] += dbztmp;
-	             snadj[ncount] -=         dbxtmp;
-	             snadj[ncount+yoffset] -= dbytmp;
-	             snadj[ncount+zoffset] -= dbztmp;
+                     snadi[ncount] +=         dbxtmp;
+                     snadi[ncount+yoffset] += dbytmp;
+                     snadi[ncount+zoffset] += dbztmp;
+                     snadj[ncount] -=         dbxtmp;
+                     snadj[ncount+yoffset] -= dbytmp;
+                     snadj[ncount+zoffset] -= dbztmp;
 
-	             ncount++;
+                     ncount++;
 
-	             // upper-triangular elements of quadratic matrix
+                     // upper-triangular elements of quadratic matrix
 
-	             for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-		             double dbxtmp = bi*snaptr->dblist[jcoeff][0]
-		                           + bix*snaptr->blist[jcoeff];
-		             double dbytmp = bi*snaptr->dblist[jcoeff][1]
-		                           + biy*snaptr->blist[jcoeff];
-		             double dbztmp = bi*snaptr->dblist[jcoeff][2]
-		                           + biz*snaptr->blist[jcoeff];
+                     for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+                             double dbxtmp = bi*snaptr->dblist[jcoeff][0]
+                                           + bix*snaptr->blist[jcoeff];
+                             double dbytmp = bi*snaptr->dblist[jcoeff][1]
+                                           + biy*snaptr->blist[jcoeff];
+                             double dbztmp = bi*snaptr->dblist[jcoeff][2]
+                                           + biz*snaptr->blist[jcoeff];
 
-		             snadi[ncount] +=         dbxtmp;
-		             snadi[ncount+yoffset] += dbytmp;
-		             snadi[ncount+zoffset] += dbztmp;
-		             snadj[ncount] -=         dbxtmp;
-		             snadj[ncount+yoffset] -= dbytmp;
-		             snadj[ncount+zoffset] -= dbztmp;
+                             snadi[ncount] +=         dbxtmp;
+                             snadi[ncount+yoffset] += dbytmp;
+                             snadi[ncount+zoffset] += dbztmp;
+                             snadj[ncount] -=         dbxtmp;
+                             snadj[ncount+yoffset] -= dbytmp;
+                             snadj[ncount+zoffset] -= dbztmp;
 
-		             ncount++;
-	             }
-	           }
-	         }
-	       } else {
+                             ncount++;
+                     }
+                   }
+                 }
+               } else {
 
-	         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+                 for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
              // add to snap array for this proc
 
@@ -531,9 +535,9 @@ void ComputeSnap::compute_array()
              snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
              snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
              snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
-	         }
+                 }
 
-	       }
+               }
 
       } // loop over jj inside
 
@@ -541,30 +545,30 @@ void ComputeSnap::compute_array()
 
       if (!dgradflag) {
 
-	      // linear contributions
+              // linear contributions
 
         int k = typeoffset_global;
         for (int icoeff = 0; icoeff < ncoeff; icoeff++)
           snap[irow][k++] += snaptr->blist[icoeff];
 
-	      // quadratic contributions
+              // quadratic contributions
 
-	      if (quadraticflag) {
-  	      for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-  	        double bveci = snaptr->blist[icoeff];
-  	        snap[irow][k++] += 0.5*bveci*bveci;
-  	        for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-  	          double bvecj = snaptr->blist[jcoeff];
-  	          snap[irow][k++] += bveci*bvecj;
-  	        }
-  	      }
-	      }
+              if (quadraticflag) {
+              for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+                double bveci = snaptr->blist[icoeff];
+                snap[irow][k++] += 0.5*bveci*bveci;
+                for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+                  double bvecj = snaptr->blist[jcoeff];
+                  snap[irow][k++] += bveci*bvecj;
+                }
+              }
+              }
 
       } else {
           int k = 3;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++)
             snap[irow][k++] += snaptr->blist[icoeff];
-  	      numneigh_sum += ninside;
+              numneigh_sum += ninside;
         }
 
     } // if (mask[i] & groupbit)
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index 7f7252eaa8..4ef714190c 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -53,7 +53,6 @@ class ComputeSnap : public Compute {
   double cutmax;
   int quadraticflag;
   int bikflag, bik_rows, dgradflag, dgrad_rows;
-  int rank;
 
   Compute *c_pe;
   Compute *c_virial;

From c838c9da6f2751520c9d1e574a0c0ae43ef039d1 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 7 Jul 2022 11:43:39 -0600
Subject: [PATCH 540/585] Cleaned up language

---
 doc/src/compute_sna_atom.rst | 83 ++++++++++++++++++++----------------
 1 file changed, 47 insertions(+), 36 deletions(-)

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index fdff250e24..04f9501d1f 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -68,9 +68,6 @@ Syntax
        *wselfallflag* value = *0* or *1*
           *0* = self-contribution only for element of central atom
           *1* = self-contribution for all elements
-       *bikflag* value = *0* or *1* (only implemented for compute snap)
-          *0* = per-atom bispectrum descriptors are summed over atoms
-          *1* = per-atom bispectrum descriptors are not summed over atoms
        *switchinnerflag* value = *0* or *1*
           *0* = do not use inner switching function
           *1* = use inner switching function
@@ -78,9 +75,12 @@ Syntax
           *sinnerlist* = *ntypes* values of *Sinner* (distance units)
        *dinner* values = *dinnerlist*
           *dinnerlist* = *ntypes* values of *Dinner* (distance units)
-       *dgradflag* value = *0* or *1*
-          *0* = bispectrum descriptor gradients are summed over neighbors
-          *1* = bispectrum descriptor gradients are not summed over neighbors
+       *bikflag* value = *0* or *1* (only implemented for compute snap)
+          *0* = descriptors are summed over atoms of each type
+          *1* = descriptors are listed separately for each atom 
+       *dgradflag* value = *0* or *1* (only implemented for compute snap)
+          *0* = descriptor gradients are summed over atoms of each type
+          *1* = descriptor gradients are listed separately for each atom pair
 
 Examples
 """"""""
@@ -363,15 +363,6 @@ This option is typically used in conjunction with the *chem* keyword,
 and LAMMPS will generate a warning if both *chem* and *bnormflag*
 are not both set or not both unset.
 
-The keyword *bikflag* determines whether or not to expand the bispectrum
-rows of the global array returned by compute snap. If *bikflag* is set
-to *1* then the bispectrum row, which is typically the per-atom bispectrum
-descriptors :math:`B_{i,k}` summed over all atoms *i* to produce
-:math:`B_k`, becomes bispectrum rows equal to the number of atoms. Thus,
-the resulting bispectrum rows are :math:`B_{i,k}` instead of just
-:math:`B_k`. In this case, the entries in the final column for these rows
-are set to zero.
-
 The keyword *switchinnerflag* with value 1
 activates an additional radial switching
 function similar to :math:`f_c(r)` above, but acting to switch off
@@ -396,16 +387,36 @@ When the central atom and the neighbor atom have different types,
 the values of :math:`S_{inner}` and :math:`D_{inner}` are
 the arithmetic means of the values for both types.
 
-The keyword *dgradflag* determines whether or not to sum the bispectrum
-descriptor gradients over neighboring atoms *i'* as explained with *snad/atom*
-above. If *dgradflag* is set to 1 then the descriptor gradient rows of the
-global snap array are not summed over atoms *i'*. Instead, each row corresponds
+The keywords *bikflag* and *dgradflag* are only used by compute *snap*.
+The keyword *bikflag* determines whether or not to list the descriptors
+of each atom separately, or sum them together and list in a single row.
+If *bikflag* is set
+to *0* then a single bispectrum row is used, which contains the per-atom bispectrum
+descriptors :math:`B_{i,k}` summed over all atoms *i* to produce
+:math:`B_k`.  If *bikflag* is set
+to *1* this is replaced by a separate bispectrum row equal for each atom.
+In this case, the entries in the final column for these rows
+are set to zero.
+
+The keyword *dgradflag* determines whether to sum atom gradients or list
+them separately. If *dgradflag* is set to 0, the bispectrum
+descriptor gradients w.r.t. atom *j* are summed over all atoms *i'*
+of type *I* (similar to *snad/atom* above).
+If *dgradflag* is set to 1, gradients are listed separately for each pair of atoms.
+Each row corresponds
 to a single term :math:`\frac{\partial {B_{i,k}  }}{\partial {r}^a_j}`
-where :math:`a` is the Cartesian direction for the gradient. This also changes
+where :math:`{r}^a_j` is the *a-th* position coordinate of the atom with global
+index *j*. This also changes
 the number of columns to be equal to the number of bispectrum components, with 3
 additional columns representing the indices :math:`i`, :math:`j`, and :math:`a`,
 as explained more in the Output info section below. The option *dgradflag=1*
-must be used with *bikflag=1*.
+requires that  *bikflag=1*.[APT: This does not make any sense, since dgradflag
+produces its own custom output with no bikflag output]
+
+.. note::
+
+   Using *dgradflag* = 1 produces a global array with :math:`N + 3N^2 + 1` rows
+   which becomes expensive for systems with more than 1000 atoms.
 
 .. note::
 
@@ -517,31 +528,31 @@ components. For the purposes of handling contributions to force, virial,
 and quadratic combinations, these :math:`N_{elem}^3` sub-blocks are
 treated as a single block of :math:`K N_{elem}^3` columns.
 
-If the *bik* keyword is set to 1, then the first :math:`N` rows of the snap array
-correspond to :math:`B_{i,k}` instead of the sum over atoms :math:`i`. In this case, the entries in the final column for these rows
-are set to zero.
+If the *bik* keyword is set to 1, the structure of the snap array is expanded.
+The first :math:`N` rows of the snap array
+correspond to :math:`B_{i,k}` instead of a single row summed over atoms :math:`i`.
+In this case, the entries in the final column for these rows
+are set to zero. Also, each row contains only non-zero entries for the
+columns corresponding to the type of that atom.
 
-If the *dgradflag* keyword is set to 1, this changes the structure of the snap array completely.
-Here the *snad/atom* quantities are replaced with rows corresponding to descriptor
-gradient components
+If the *dgradflag* keyword is set to 1, this changes the structure of the
+snap array completely.
+Here the *snad/atom* quantities are replaced with rows corresponding to
+descriptor gradient components on single atoms:
 
 .. math::
 
   \frac{\partial {B_{i,k}  }}{\partial {r}^a_j}
 
-where :math:`a` is the Cartesian direction for the gradient. The rows are
+where :math:`{r}^a_j` is the *a-th* position coordinate of the atom with global
+index *j*. The rows are
 organized in chunks, where each chunk corresponds to an atom :math:`j` in the
 system of :math:`N` atoms. The rows in an atom :math:`j` chunk correspond to
 atoms :math:`i` in the system of :math:`N` atoms. The total number of rows for
 these descriptor gradients is therefore :math:`3N^2`.
-
-For *dgradflag=1*, the number of columns is equal to the number of bispectrum components,
-plus 3 additional columns representing the indices :math:`i`, :math:`j`, and :math:`a` which
-identify the atoms :math:`i` and :math:`j`, and Cartesian direction :math:`a` for which
-a particular gradient :math:`\frac{\partial {B_{i,k}  }}{\partial {r}^a_j}` belongs to.
-For the descriptor gradient rows, the first 3 columns contain the indices
-:math:`i`, :math:`j`, and :math:`a`, and the remaining columns contain gradients
-of different descriptors indexed by :math:`k`.
+The number of columns is equal to the number of bispectrum components,
+plus 3 additional columns representing the global atom indices :math:`i`, :math:`j`,
+and Cartesian direction :math:`a`  (0, 1, 2, for x, y, z).
 The first 3 columns of the first :math:`N` rows belong to the reference
 potential force components. The first column of the last row, after the first
 :math:`N + 3N^2` rows, contains the reference potential

From b47e5a8d5b79b9780b6ae24940005980c5eca9d4 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 7 Jul 2022 13:36:22 -0600
Subject: [PATCH 541/585] Finalized doc page

---
 doc/src/compute_sna_atom.rst |  24 +-
 src/ML-SNAP/compute_snap.cpp | 720 -----------------------------------
 2 files changed, 14 insertions(+), 730 deletions(-)
 delete mode 100644 src/ML-SNAP/compute_snap.cpp

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 04f9501d1f..f4d2983997 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -394,7 +394,7 @@ If *bikflag* is set
 to *0* then a single bispectrum row is used, which contains the per-atom bispectrum
 descriptors :math:`B_{i,k}` summed over all atoms *i* to produce
 :math:`B_k`.  If *bikflag* is set
-to *1* this is replaced by a separate bispectrum row equal for each atom.
+to *1* this is replaced by a separate per-atom bispectrum row for each atom.
 In this case, the entries in the final column for these rows
 are set to zero.
 
@@ -410,8 +410,7 @@ index *j*. This also changes
 the number of columns to be equal to the number of bispectrum components, with 3
 additional columns representing the indices :math:`i`, :math:`j`, and :math:`a`,
 as explained more in the Output info section below. The option *dgradflag=1*
-requires that  *bikflag=1*.[APT: This does not make any sense, since dgradflag
-produces its own custom output with no bikflag output]
+requires that *bikflag=1*.
 
 .. note::
 
@@ -533,10 +532,11 @@ The first :math:`N` rows of the snap array
 correspond to :math:`B_{i,k}` instead of a single row summed over atoms :math:`i`.
 In this case, the entries in the final column for these rows
 are set to zero. Also, each row contains only non-zero entries for the
-columns corresponding to the type of that atom.
+columns corresponding to the type of that atom. This is not true in the case
+of *dgradflag* keyword = 1 (see below).
 
 If the *dgradflag* keyword is set to 1, this changes the structure of the
-snap array completely.
+gloabl array completely.
 Here the *snad/atom* quantities are replaced with rows corresponding to
 descriptor gradient components on single atoms:
 
@@ -546,15 +546,19 @@ descriptor gradient components on single atoms:
 
 where :math:`{r}^a_j` is the *a-th* position coordinate of the atom with global
 index *j*. The rows are
-organized in chunks, where each chunk corresponds to an atom :math:`j` in the
-system of :math:`N` atoms. The rows in an atom :math:`j` chunk correspond to
-atoms :math:`i` in the system of :math:`N` atoms. The total number of rows for
+organized in chunks, where each chunk corresponds to an atom with global index
+:math:`j`. The rows in an atom :math:`j` chunk correspond to
+atoms with global index :math:`i`. The total number of rows for
 these descriptor gradients is therefore :math:`3N^2`.
 The number of columns is equal to the number of bispectrum components,
-plus 3 additional columns representing the global atom indices :math:`i`, :math:`j`,
+plus 3 additional left-most columns representing the global atom indices
+:math:`i`, :math:`j`,
 and Cartesian direction :math:`a`  (0, 1, 2, for x, y, z).
 The first 3 columns of the first :math:`N` rows belong to the reference
-potential force components. The first column of the last row, after the first
+potential force components. The remaining K columns contain the
+:math:`B_{i,k}` per-atom descriptors corresponding to the non-zero entries
+obtained when *bikflag* = 1.
+The first column of the last row, after the first
 :math:`N + 3N^2` rows, contains the reference potential
 energy. The virial components are not used with this option. The total number of
 rows is therefore :math:`N + 3N^2 + 1` and the number of columns is :math:`K + 3`.
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
deleted file mode 100644
index dca3fd3c01..0000000000
--- a/src/ML-SNAP/compute_snap.cpp
+++ /dev/null
@@ -1,720 +0,0 @@
-// clang-format off
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "compute_snap.h"
-#include "sna.h"
-#include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "force.h"
-#include "pair.h"
-#include "comm.h"
-#include "memory.h"
-#include "error.h"
-
-#include <cstring>
-
-using namespace LAMMPS_NS;
-
-enum{SCALAR,VECTOR,ARRAY};
-
-ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snap(nullptr),
-  snapall(nullptr), snap_peratom(nullptr), radelem(nullptr), wjelem(nullptr),
-  sinnerelem(nullptr), dinnerelem(nullptr), snaptr(nullptr)
-{
-
-  array_flag = 1;
-  extarray = 0;
-
-  // begin code common to all SNAP computes
-
-  double rfac0, rmin0;
-  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
-
-  int ntypes = atom->ntypes;
-  int nargmin = 6 + 2 * ntypes;
-
-  if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style);
-
-  // default values
-
-  rmin0 = 0.0;
-  switchflag = 1;
-  bzeroflag = 1;
-  quadraticflag = 0;
-  bikflag = 0;
-  dgradflag = 0;
-  chemflag = 0;
-  bnormflag = 0;
-  wselfallflag = 0;
-  switchinnerflag = 0;
-  nelements = 1;
-
-  // process required arguments
-
-  memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem, ntypes + 1, "sna/atom:wjelem");
-
-  rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
-  rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
-  twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
-
-  for (int i = 0; i < ntypes; i++)
-    radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
-  for (int i = 0; i < ntypes; i++)
-    wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
-
-  // construct cutsq
-
-  double cut;
-  cutmax = 0.0;
-  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/atom:cutsq");
-  for (int i = 1; i <= ntypes; i++) {
-    cut = 2.0 * radelem[i] * rcutfac;
-    if (cut > cutmax) cutmax = cut;
-    cutsq[i][i] = cut * cut;
-    for (int j = i + 1; j <= ntypes; j++) {
-      cut = (radelem[i] + radelem[j]) * rcutfac;
-      cutsq[i][j] = cutsq[j][i] = cut * cut;
-    }
-  }
-
-  // set local input checks
-
-  int sinnerflag = 0;
-  int dinnerflag = 0;
-
-  // process optional args
-
-  int iarg = nargmin;
-
-  while (iarg < narg) {
-    if (strcmp(arg[iarg], "rmin0") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
-      rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
-      iarg += 2;
-    } else if (strcmp(arg[iarg], "switchflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
-      switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      iarg += 2;
-    } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
-      bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      iarg += 2;
-    } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
-      quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      iarg += 2;
-    } else if (strcmp(arg[iarg], "chem") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
-      chemflag = 1;
-      memory->create(map, ntypes + 1, "compute_sna_grid:map");
-      nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      for (int i = 0; i < ntypes; i++) {
-        int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
-        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute {} command", style);
-        map[i + 1] = jelem;
-      }
-      iarg += 2 + ntypes;
-    } else if (strcmp(arg[iarg], "bnormflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
-      bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      iarg += 2;
-    } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
-      wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      iarg += 2;
-    } else if (strcmp(arg[iarg], "bikflag") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
-      bikflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"dgradflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      dgradflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
-      switchinnerflag = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg], "sinner") == 0) {
-      iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
-      memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
-      for (int i = 0; i < ntypes; i++)
-        sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
-      sinnerflag = 1;
-      iarg += ntypes;
-    } else if (strcmp(arg[iarg], "dinner") == 0) {
-      iarg++;
-      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
-      memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
-      for (int i = 0; i < ntypes; i++)
-        dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
-      dinnerflag = 1;
-      iarg += ntypes;
-    } else
-      error->all(FLERR, "Illegal compute {} command", style);
-  }
-
-  if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
-        style);
-
-  if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
-        style);
-
-  if (dgradflag && !bikflag)
-    error->all(FLERR,"Illegal compute snap command: dgradflag=1 requires bikflag=1");
-
-  if (dgradflag && quadraticflag)
-    error->all(FLERR,"Illegal compute snap command: dgradflag=1 not implemented for quadratic SNAP");
-
-  snaptr = new SNA(lmp, rfac0, twojmax,
-                   rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag,
-                   nelements, switchinnerflag);
-
-  ncoeff = snaptr->ncoeff;
-  nvalues = ncoeff;
-  if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
-
-  // end code common to all SNAP computes
-
-  ndims_force = 3;
-  ndims_virial = 6;
-  yoffset = nvalues;
-  zoffset = 2 * nvalues;
-  natoms = atom->natoms;
-  bik_rows = 1;
-  if (bikflag) bik_rows = natoms;
-  dgrad_rows = ndims_force*natoms;
-  size_array_rows = bik_rows+dgrad_rows + ndims_virial;
-  if (dgradflag){
-    size_array_rows = bik_rows + 3*natoms*natoms + 1;
-    size_array_cols = nvalues + 3;
-    error->warning(FLERR,"dgradflag=1 creates a N^2 array, beware of large systems.");
-  }
-  else size_array_cols = nvalues*atom->ntypes + 1;
-  lastcol = size_array_cols-1;
-
-  ndims_peratom = ndims_force;
-  size_peratom = ndims_peratom*nvalues*atom->ntypes;
-
-  nmax = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputeSnap::~ComputeSnap()
-{
-
-  memory->destroy(snap);
-  memory->destroy(snapall);
-  memory->destroy(snap_peratom);
-  memory->destroy(radelem);
-  memory->destroy(wjelem);
-  memory->destroy(cutsq);
-  delete snaptr;
-  if (chemflag) memory->destroy(map);
-
-  if (switchinnerflag) {
-    memory->destroy(sinnerelem);
-    memory->destroy(dinnerelem);
-  }
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeSnap::init()
-{
-  if (force->pair == nullptr)
-    error->all(FLERR,"Compute snap requires a pair style be defined");
-
-  if (cutmax > force->pair->cutforce){
-    error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff");
-  }
-
-  // need an occasional full neighbor list
-
-  neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
-
-  if (modify->get_compute_by_style("snap").size() > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute snap");
-  snaptr->init();
-
-  // allocate memory for global array
-
-  memory->create(snap,size_array_rows,size_array_cols,
-                 "snap:snap");
-  memory->create(snapall,size_array_rows,size_array_cols,
-                 "snap:snapall");
-  array = snapall;
-
-  // find compute for reference energy
-
-  std::string id_pe = std::string("thermo_pe");
-  int ipe = modify->find_compute(id_pe);
-  if (ipe == -1)
-    error->all(FLERR,"compute thermo_pe does not exist.");
-  c_pe = modify->compute[ipe];
-
-  // add compute for reference virial tensor
-
-  std::string id_virial = std::string("snap_press");
-  std::string pcmd = id_virial + " all pressure NULL virial";
-  modify->add_compute(pcmd);
-
-  int ivirial = modify->find_compute(id_virial);
-  if (ivirial == -1)
-    error->all(FLERR,"compute snap_press does not exist.");
-  c_virial = modify->compute[ivirial];
-
-}
-
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
-{
-  list = ptr;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeSnap::compute_array()
-{
-
-  int ntotal = atom->nlocal + atom->nghost;
-
-  invoked_array = update->ntimestep;
-
-  // grow snap_peratom array if necessary
-
-  if (atom->nmax > nmax) {
-    memory->destroy(snap_peratom);
-    nmax = atom->nmax;
-    memory->create(snap_peratom,nmax,size_peratom,
-                   "snap:snap_peratom");
-  }
-
-  // clear global array
-
-  for (int irow = 0; irow < size_array_rows; irow++){
-    for (int icoeff = 0; icoeff < size_array_cols; icoeff++){
-      snap[irow][icoeff] = 0.0;
-    }
-  }
-
-  // clear local peratom array
-  for (int i = 0; i < ntotal; i++)
-    for (int icoeff = 0; icoeff < size_peratom; icoeff++) {
-      snap_peratom[i][icoeff] = 0.0;
-    }
-
-  // invoke full neighbor list (will copy or build if necessary)
-
-  neighbor->build_one(list);
-
-  const int inum = list->inum;
-  const int* const ilist = list->ilist;
-  const int* const numneigh = list->numneigh;
-  int** const firstneigh = list->firstneigh;
-  int * const type = atom->type;
-
-  // compute sna derivatives for each atom in group
-  // use full neighbor list to count atoms less than cutoff
-
-  double** const x = atom->x;
-  const int* const mask = atom->mask;
-  int ninside;
-  int numneigh_sum = 0;
-  int dgrad_row_indx;
-  for (int ii = 0; ii < inum; ii++) {
-    int irow = 0;
-    if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
-    const int i = ilist[ii];
-    if (mask[i] & groupbit) {
-
-      const double xtmp = x[i][0];
-      const double ytmp = x[i][1];
-      const double ztmp = x[i][2];
-      const int itype = type[i];
-      int ielem = 0;
-      if (chemflag)
-        ielem = map[itype];
-      const double radi = radelem[itype];
-      const int* const jlist = firstneigh[i];
-      const int jnum = numneigh[i];
-      const int typeoffset_local = ndims_peratom*nvalues*(itype-1);
-      const int typeoffset_global = nvalues*(itype-1);
-
-      if (dgradflag){
-
-        // dBi/dRi tags
-
-        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
-        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = atom->tag[i]-1;
-        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
-        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
-        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = atom->tag[i]-1;
-        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
-        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
-        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = atom->tag[i]-1;
-        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
-
-        // dBi/dRj tags
-
-        for (int j=0; j<natoms; j++){
-          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
-          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = j;
-          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
-          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
-          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = j;
-          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
-          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
-          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = j;
-          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
-        }
-      }
-
-      // insure rij, inside, and typej  are of size jnum
-
-      snaptr->grow_rij(jnum);
-
-      // rij[][3] = displacements between atom I and those neighbors
-      // inside = indices of neighbors of I within cutoff
-      // typej = types of neighbors of I within cutoff
-      // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
-
-      // assign quantities in snaptr
-
-      ninside=0;
-      for (int jj = 0; jj < jnum; jj++) {
-        int j = jlist[jj];
-        j &= NEIGHMASK;
-
-        const double delx = x[j][0] - xtmp;
-        const double dely = x[j][1] - ytmp;
-        const double delz = x[j][2] - ztmp;
-        const double rsq = delx*delx + dely*dely + delz*delz;
-        int jtype = type[j];
-        int jelem = 0;
-        if (chemflag)
-          jelem = map[jtype];
-        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-          snaptr->rij[ninside][0] = delx;
-          snaptr->rij[ninside][1] = dely;
-          snaptr->rij[ninside][2] = delz;
-          snaptr->inside[ninside] = j;
-          snaptr->wj[ninside] = wjelem[jtype];
-          snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
-          if (switchinnerflag) {
-            snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]);
-            snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]);
-          }
-          if (chemflag) snaptr->element[ninside] = jelem;
-          ninside++;
-        }
-      }
-
-      // compute bispectrum for atom i
-
-      snaptr->compute_ui(ninside, ielem);
-      snaptr->compute_zi();
-      snaptr->compute_bi(ielem);
-
-      // loop over neighbors for descriptors derivatives
-
-      for (int jj = 0; jj < ninside; jj++) {
-        const int j = snaptr->inside[jj];
-
-        snaptr->compute_duidrj(jj);
-        snaptr->compute_dbidrj();
-
-        // accumulate dBi/dRi, -dBi/dRj
-
-              if (!dgradflag) {
-
-                 double *snadi = snap_peratom[i]+typeoffset_local;
-                 double *snadj = snap_peratom[j]+typeoffset_local;
-
-                 for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-
-                   snadi[icoeff] += snaptr->dblist[icoeff][0];
-                   snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
-                   snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
-
-                   snadj[icoeff] -= snaptr->dblist[icoeff][0];
-                   snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
-                   snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
-                 }
-
-                 if (quadraticflag) {
-                   const int quadraticoffset = ncoeff;
-                   snadi += quadraticoffset;
-                   snadj += quadraticoffset;
-                   int ncount = 0;
-                   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-                     double bi = snaptr->blist[icoeff];
-                     double bix = snaptr->dblist[icoeff][0];
-                     double biy = snaptr->dblist[icoeff][1];
-                     double biz = snaptr->dblist[icoeff][2];
-
-                     // diagonal elements of quadratic matrix
-
-                     double dbxtmp = bi*bix;
-                     double dbytmp = bi*biy;
-                     double dbztmp = bi*biz;
-
-                     snadi[ncount] +=         dbxtmp;
-                     snadi[ncount+yoffset] += dbytmp;
-                     snadi[ncount+zoffset] += dbztmp;
-                     snadj[ncount] -=         dbxtmp;
-                     snadj[ncount+yoffset] -= dbytmp;
-                     snadj[ncount+zoffset] -= dbztmp;
-
-                     ncount++;
-
-                     // upper-triangular elements of quadratic matrix
-
-                     for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-                             double dbxtmp = bi*snaptr->dblist[jcoeff][0]
-                                           + bix*snaptr->blist[jcoeff];
-                             double dbytmp = bi*snaptr->dblist[jcoeff][1]
-                                           + biy*snaptr->blist[jcoeff];
-                             double dbztmp = bi*snaptr->dblist[jcoeff][2]
-                                           + biz*snaptr->blist[jcoeff];
-
-                             snadi[ncount] +=         dbxtmp;
-                             snadi[ncount+yoffset] += dbytmp;
-                             snadi[ncount+zoffset] += dbztmp;
-                             snadj[ncount] -=         dbxtmp;
-                             snadj[ncount+yoffset] -= dbytmp;
-                             snadj[ncount+zoffset] -= dbztmp;
-
-                             ncount++;
-                     }
-                   }
-                 }
-               } else {
-
-                 for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-
-             // add to snap array for this proc
-
-             // dBi/dRj
-
-             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
-             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
-             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
-
-             // dBi/dRi
-
-             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
-             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
-             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
-                 }
-
-               }
-
-      } // loop over jj inside
-
-      // accumulate Bi
-
-      if (!dgradflag) {
-
-              // linear contributions
-
-        int k = typeoffset_global;
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-          snap[irow][k++] += snaptr->blist[icoeff];
-
-              // quadratic contributions
-
-              if (quadraticflag) {
-              for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-                double bveci = snaptr->blist[icoeff];
-                snap[irow][k++] += 0.5*bveci*bveci;
-                for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-                  double bvecj = snaptr->blist[jcoeff];
-                  snap[irow][k++] += bveci*bvecj;
-                }
-              }
-              }
-
-      } else {
-          int k = 3;
-          for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-            snap[irow][k++] += snaptr->blist[icoeff];
-              numneigh_sum += ninside;
-        }
-
-    } // if (mask[i] & groupbit)
-
-  } // for (int ii = 0; ii < inum; ii++) {
-
-  // accumulate bispectrum force contributions to global array
-
-  if (!dgradflag) {
-
-    for (int itype = 0; itype < atom->ntypes; itype++) {
-      const int typeoffset_local = ndims_peratom*nvalues*itype;
-      const int typeoffset_global = nvalues*itype;
-      for (int icoeff = 0; icoeff < nvalues; icoeff++) {
-        for (int i = 0; i < ntotal; i++) {
-          double *snadi = snap_peratom[i]+typeoffset_local;
-          int iglobal = atom->tag[i];
-          int irow = 3*(iglobal-1)+bik_rows;
-          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff];
-          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
-          snap[irow][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
-        }
-      }
-    }
-
-  }
-
- // accumulate forces to global array
-
-  if (!dgradflag) {
-    for (int i = 0; i < atom->nlocal; i++) {
-      int iglobal = atom->tag[i];
-      int irow = 3*(iglobal-1)+bik_rows;
-      snap[irow++][lastcol] = atom->f[i][0];
-      snap[irow++][lastcol] = atom->f[i][1];
-      snap[irow][lastcol] = atom->f[i][2];
-    }
-
-  } else {
-
-    // for dgradflag=1, put forces at first 3 columns of bik rows
-
-    for (int i=0; i<atom->nlocal; i++){
-      int iglobal = atom->tag[i];
-      snap[iglobal-1][0+0] = atom->f[i][0];
-      snap[iglobal-1][0+1] = atom->f[i][1];
-      snap[iglobal-1][0+2] = atom->f[i][2];
-    }
-  }
-
-  // accumulate bispectrum virial contributions to global array
-
-  dbdotr_compute();
-
-  // sum up over all processes
-
-  MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
-
-  // assign energy to last column
-
-  if (!dgradflag) {
-    for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
-    int irow = 0;
-    double reference_energy = c_pe->compute_scalar();
-    snapall[irow][lastcol] = reference_energy;
-
-  } else {
-
-    // assign reference energy right after the dgrad rows, first column
-
-    int irow = bik_rows + 3*natoms*natoms;
-    double reference_energy = c_pe->compute_scalar();
-    snapall[irow][0] = reference_energy;
-  }
-
-  // assign virial stress to last column
-  // switch to Voigt notation
-
-  if (!dgradflag) {
-    c_virial->compute_vector();
-    int irow = 3*natoms+bik_rows;
-    snapall[irow++][lastcol] = c_virial->vector[0];
-    snapall[irow++][lastcol] = c_virial->vector[1];
-    snapall[irow++][lastcol] = c_virial->vector[2];
-    snapall[irow++][lastcol] = c_virial->vector[5];
-    snapall[irow++][lastcol] = c_virial->vector[4];
-    snapall[irow][lastcol] = c_virial->vector[3];
-  }
-
-}
-
-/* ----------------------------------------------------------------------
-   compute global virial contributions via summing r_i.dB^j/dr_i over
-   own & ghost atoms
-------------------------------------------------------------------------- */
-
-void ComputeSnap::dbdotr_compute()
-{
-
-  // no virial terms for dgrad yet
-
-  if (dgradflag) return;
-
-  double **x = atom->x;
-
-  int irow0 = bik_rows+ndims_force*natoms;
-
-  // sum over bispectrum contributions to forces
-  // on all particles including ghosts
-
-  int nall = atom->nlocal + atom->nghost;
-  for (int i = 0; i < nall; i++)
-    for (int itype = 0; itype < atom->ntypes; itype++) {
-      const int typeoffset_local = ndims_peratom*nvalues*itype;
-      const int typeoffset_global = nvalues*itype;
-      double *snadi = snap_peratom[i]+typeoffset_local;
-      for (int icoeff = 0; icoeff < nvalues; icoeff++) {
-        double dbdx = snadi[icoeff];
-        double dbdy = snadi[icoeff+yoffset];
-        double dbdz = snadi[icoeff+zoffset];
-        int irow = irow0;
-        snap[irow++][icoeff+typeoffset_global] += dbdx*x[i][0];
-        snap[irow++][icoeff+typeoffset_global] += dbdy*x[i][1];
-        snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][2];
-        snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][1];
-        snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][0];
-        snap[irow][icoeff+typeoffset_global] += dbdy*x[i][0];
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   memory usage
-------------------------------------------------------------------------- */
-
-double ComputeSnap::memory_usage()
-{
-
-  double bytes = (double)size_array_rows*size_array_cols *
-    sizeof(double);                                     // snap
-  bytes += (double)size_array_rows*size_array_cols *
-    sizeof(double);                                     // snapall
-  bytes += (double)nmax*size_peratom * sizeof(double);  // snap_peratom
-  bytes += snaptr->memory_usage();                      // SNA object
-  int n = atom->ntypes+1;
-  bytes += (double)n*sizeof(int);        // map
-
-  return bytes;
-}

From 9aa819d91e6107acb49d601cff703bd99db76103 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 13:46:01 -0600
Subject: [PATCH 542/585] Put compute_snap back

---
 src/ML-SNAP/compute_snap.cpp | 720 +++++++++++++++++++++++++++++++++++
 1 file changed, 720 insertions(+)
 create mode 100644 src/ML-SNAP/compute_snap.cpp

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
new file mode 100644
index 0000000000..dca3fd3c01
--- /dev/null
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -0,0 +1,720 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_snap.h"
+#include "sna.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "force.h"
+#include "pair.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+enum{SCALAR,VECTOR,ARRAY};
+
+ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snap(nullptr),
+  snapall(nullptr), snap_peratom(nullptr), radelem(nullptr), wjelem(nullptr),
+  sinnerelem(nullptr), dinnerelem(nullptr), snaptr(nullptr)
+{
+
+  array_flag = 1;
+  extarray = 0;
+
+  // begin code common to all SNAP computes
+
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+
+  int ntypes = atom->ntypes;
+  int nargmin = 6 + 2 * ntypes;
+
+  if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style);
+
+  // default values
+
+  rmin0 = 0.0;
+  switchflag = 1;
+  bzeroflag = 1;
+  quadraticflag = 0;
+  bikflag = 0;
+  dgradflag = 0;
+  chemflag = 0;
+  bnormflag = 0;
+  wselfallflag = 0;
+  switchinnerflag = 0;
+  nelements = 1;
+
+  // process required arguments
+
+  memory->create(radelem, ntypes + 1, "sna/atom:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem, ntypes + 1, "sna/atom:wjelem");
+
+  rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
+  rfac0 = utils::numeric(FLERR, arg[4], false, lmp);
+  twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
+
+  for (int i = 0; i < ntypes; i++)
+    radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
+  for (int i = 0; i < ntypes; i++)
+    wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
+
+  // construct cutsq
+
+  double cut;
+  cutmax = 0.0;
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "sna/atom:cutsq");
+  for (int i = 1; i <= ntypes; i++) {
+    cut = 2.0 * radelem[i] * rcutfac;
+    if (cut > cutmax) cutmax = cut;
+    cutsq[i][i] = cut * cut;
+    for (int j = i + 1; j <= ntypes; j++) {
+      cut = (radelem[i] + radelem[j]) * rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut * cut;
+    }
+  }
+
+  // set local input checks
+
+  int sinnerflag = 0;
+  int dinnerflag = 0;
+
+  // process optional args
+
+  int iarg = nargmin;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg], "rmin0") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
+      rmin0 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "switchflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
+      switchflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "bzeroflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
+      bzeroflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "quadraticflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
+      quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "chem") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
+      chemflag = 1;
+      memory->create(map, ntypes + 1, "compute_sna_grid:map");
+      nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      for (int i = 0; i < ntypes; i++) {
+        int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp);
+        if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute {} command", style);
+        map[i + 1] = jelem;
+      }
+      iarg += 2 + ntypes;
+    } else if (strcmp(arg[iarg], "bnormflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
+      bnormflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "wselfallflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
+      wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "bikflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
+      bikflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"dgradflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      dgradflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      switchinnerflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "sinner") == 0) {
+      iarg++;
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
+      memory->create(sinnerelem, ntypes + 1, "snap:sinnerelem");
+      for (int i = 0; i < ntypes; i++)
+        sinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
+      sinnerflag = 1;
+      iarg += ntypes;
+    } else if (strcmp(arg[iarg], "dinner") == 0) {
+      iarg++;
+      if (iarg + ntypes > narg) error->all(FLERR, "Illegal compute {} command", style);
+      memory->create(dinnerelem, ntypes + 1, "snap:dinnerelem");
+      for (int i = 0; i < ntypes; i++)
+        dinnerelem[i + 1] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
+      dinnerflag = 1;
+      iarg += ntypes;
+    } else
+      error->all(FLERR, "Illegal compute {} command", style);
+  }
+
+  if (switchinnerflag && !(sinnerflag && dinnerflag))
+    error->all(
+        FLERR,
+        "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
+        style);
+
+  if (!switchinnerflag && (sinnerflag || dinnerflag))
+    error->all(
+        FLERR,
+        "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
+        style);
+
+  if (dgradflag && !bikflag)
+    error->all(FLERR,"Illegal compute snap command: dgradflag=1 requires bikflag=1");
+
+  if (dgradflag && quadraticflag)
+    error->all(FLERR,"Illegal compute snap command: dgradflag=1 not implemented for quadratic SNAP");
+
+  snaptr = new SNA(lmp, rfac0, twojmax,
+                   rmin0, switchflag, bzeroflag,
+                   chemflag, bnormflag, wselfallflag,
+                   nelements, switchinnerflag);
+
+  ncoeff = snaptr->ncoeff;
+  nvalues = ncoeff;
+  if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
+
+  // end code common to all SNAP computes
+
+  ndims_force = 3;
+  ndims_virial = 6;
+  yoffset = nvalues;
+  zoffset = 2 * nvalues;
+  natoms = atom->natoms;
+  bik_rows = 1;
+  if (bikflag) bik_rows = natoms;
+  dgrad_rows = ndims_force*natoms;
+  size_array_rows = bik_rows+dgrad_rows + ndims_virial;
+  if (dgradflag){
+    size_array_rows = bik_rows + 3*natoms*natoms + 1;
+    size_array_cols = nvalues + 3;
+    error->warning(FLERR,"dgradflag=1 creates a N^2 array, beware of large systems.");
+  }
+  else size_array_cols = nvalues*atom->ntypes + 1;
+  lastcol = size_array_cols-1;
+
+  ndims_peratom = ndims_force;
+  size_peratom = ndims_peratom*nvalues*atom->ntypes;
+
+  nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeSnap::~ComputeSnap()
+{
+
+  memory->destroy(snap);
+  memory->destroy(snapall);
+  memory->destroy(snap_peratom);
+  memory->destroy(radelem);
+  memory->destroy(wjelem);
+  memory->destroy(cutsq);
+  delete snaptr;
+  if (chemflag) memory->destroy(map);
+
+  if (switchinnerflag) {
+    memory->destroy(sinnerelem);
+    memory->destroy(dinnerelem);
+  }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSnap::init()
+{
+  if (force->pair == nullptr)
+    error->all(FLERR,"Compute snap requires a pair style be defined");
+
+  if (cutmax > force->pair->cutforce){
+    error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff");
+  }
+
+  // need an occasional full neighbor list
+
+  neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
+
+  if (modify->get_compute_by_style("snap").size() > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute snap");
+  snaptr->init();
+
+  // allocate memory for global array
+
+  memory->create(snap,size_array_rows,size_array_cols,
+                 "snap:snap");
+  memory->create(snapall,size_array_rows,size_array_cols,
+                 "snap:snapall");
+  array = snapall;
+
+  // find compute for reference energy
+
+  std::string id_pe = std::string("thermo_pe");
+  int ipe = modify->find_compute(id_pe);
+  if (ipe == -1)
+    error->all(FLERR,"compute thermo_pe does not exist.");
+  c_pe = modify->compute[ipe];
+
+  // add compute for reference virial tensor
+
+  std::string id_virial = std::string("snap_press");
+  std::string pcmd = id_virial + " all pressure NULL virial";
+  modify->add_compute(pcmd);
+
+  int ivirial = modify->find_compute(id_virial);
+  if (ivirial == -1)
+    error->all(FLERR,"compute snap_press does not exist.");
+  c_virial = modify->compute[ivirial];
+
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSnap::compute_array()
+{
+
+  int ntotal = atom->nlocal + atom->nghost;
+
+  invoked_array = update->ntimestep;
+
+  // grow snap_peratom array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(snap_peratom);
+    nmax = atom->nmax;
+    memory->create(snap_peratom,nmax,size_peratom,
+                   "snap:snap_peratom");
+  }
+
+  // clear global array
+
+  for (int irow = 0; irow < size_array_rows; irow++){
+    for (int icoeff = 0; icoeff < size_array_cols; icoeff++){
+      snap[irow][icoeff] = 0.0;
+    }
+  }
+
+  // clear local peratom array
+  for (int i = 0; i < ntotal; i++)
+    for (int icoeff = 0; icoeff < size_peratom; icoeff++) {
+      snap_peratom[i][icoeff] = 0.0;
+    }
+
+  // invoke full neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+
+  const int inum = list->inum;
+  const int* const ilist = list->ilist;
+  const int* const numneigh = list->numneigh;
+  int** const firstneigh = list->firstneigh;
+  int * const type = atom->type;
+
+  // compute sna derivatives for each atom in group
+  // use full neighbor list to count atoms less than cutoff
+
+  double** const x = atom->x;
+  const int* const mask = atom->mask;
+  int ninside;
+  int numneigh_sum = 0;
+  int dgrad_row_indx;
+  for (int ii = 0; ii < inum; ii++) {
+    int irow = 0;
+    if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
+    const int i = ilist[ii];
+    if (mask[i] & groupbit) {
+
+      const double xtmp = x[i][0];
+      const double ytmp = x[i][1];
+      const double ztmp = x[i][2];
+      const int itype = type[i];
+      int ielem = 0;
+      if (chemflag)
+        ielem = map[itype];
+      const double radi = radelem[itype];
+      const int* const jlist = firstneigh[i];
+      const int jnum = numneigh[i];
+      const int typeoffset_local = ndims_peratom*nvalues*(itype-1);
+      const int typeoffset_global = nvalues*(itype-1);
+
+      if (dgradflag){
+
+        // dBi/dRi tags
+
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
+
+        // dBi/dRj tags
+
+        for (int j=0; j<natoms; j++){
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = j;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = j;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = j;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
+        }
+      }
+
+      // insure rij, inside, and typej  are of size jnum
+
+      snaptr->grow_rij(jnum);
+
+      // rij[][3] = displacements between atom I and those neighbors
+      // inside = indices of neighbors of I within cutoff
+      // typej = types of neighbors of I within cutoff
+      // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
+
+      // assign quantities in snaptr
+
+      ninside=0;
+      for (int jj = 0; jj < jnum; jj++) {
+        int j = jlist[jj];
+        j &= NEIGHMASK;
+
+        const double delx = x[j][0] - xtmp;
+        const double dely = x[j][1] - ytmp;
+        const double delz = x[j][2] - ztmp;
+        const double rsq = delx*delx + dely*dely + delz*delz;
+        int jtype = type[j];
+        int jelem = 0;
+        if (chemflag)
+          jelem = map[jtype];
+        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
+          snaptr->rij[ninside][0] = delx;
+          snaptr->rij[ninside][1] = dely;
+          snaptr->rij[ninside][2] = delz;
+          snaptr->inside[ninside] = j;
+          snaptr->wj[ninside] = wjelem[jtype];
+          snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
+          if (switchinnerflag) {
+            snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]);
+            snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]);
+          }
+          if (chemflag) snaptr->element[ninside] = jelem;
+          ninside++;
+        }
+      }
+
+      // compute bispectrum for atom i
+
+      snaptr->compute_ui(ninside, ielem);
+      snaptr->compute_zi();
+      snaptr->compute_bi(ielem);
+
+      // loop over neighbors for descriptors derivatives
+
+      for (int jj = 0; jj < ninside; jj++) {
+        const int j = snaptr->inside[jj];
+
+        snaptr->compute_duidrj(jj);
+        snaptr->compute_dbidrj();
+
+        // accumulate dBi/dRi, -dBi/dRj
+
+              if (!dgradflag) {
+
+                 double *snadi = snap_peratom[i]+typeoffset_local;
+                 double *snadj = snap_peratom[j]+typeoffset_local;
+
+                 for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+
+                   snadi[icoeff] += snaptr->dblist[icoeff][0];
+                   snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
+                   snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
+
+                   snadj[icoeff] -= snaptr->dblist[icoeff][0];
+                   snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
+                   snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
+                 }
+
+                 if (quadraticflag) {
+                   const int quadraticoffset = ncoeff;
+                   snadi += quadraticoffset;
+                   snadj += quadraticoffset;
+                   int ncount = 0;
+                   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+                     double bi = snaptr->blist[icoeff];
+                     double bix = snaptr->dblist[icoeff][0];
+                     double biy = snaptr->dblist[icoeff][1];
+                     double biz = snaptr->dblist[icoeff][2];
+
+                     // diagonal elements of quadratic matrix
+
+                     double dbxtmp = bi*bix;
+                     double dbytmp = bi*biy;
+                     double dbztmp = bi*biz;
+
+                     snadi[ncount] +=         dbxtmp;
+                     snadi[ncount+yoffset] += dbytmp;
+                     snadi[ncount+zoffset] += dbztmp;
+                     snadj[ncount] -=         dbxtmp;
+                     snadj[ncount+yoffset] -= dbytmp;
+                     snadj[ncount+zoffset] -= dbztmp;
+
+                     ncount++;
+
+                     // upper-triangular elements of quadratic matrix
+
+                     for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+                             double dbxtmp = bi*snaptr->dblist[jcoeff][0]
+                                           + bix*snaptr->blist[jcoeff];
+                             double dbytmp = bi*snaptr->dblist[jcoeff][1]
+                                           + biy*snaptr->blist[jcoeff];
+                             double dbztmp = bi*snaptr->dblist[jcoeff][2]
+                                           + biz*snaptr->blist[jcoeff];
+
+                             snadi[ncount] +=         dbxtmp;
+                             snadi[ncount+yoffset] += dbytmp;
+                             snadi[ncount+zoffset] += dbztmp;
+                             snadj[ncount] -=         dbxtmp;
+                             snadj[ncount+yoffset] -= dbytmp;
+                             snadj[ncount+zoffset] -= dbztmp;
+
+                             ncount++;
+                     }
+                   }
+                 }
+               } else {
+
+                 for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+
+             // add to snap array for this proc
+
+             // dBi/dRj
+
+             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
+             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
+             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
+
+             // dBi/dRi
+
+             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
+             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
+             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
+                 }
+
+               }
+
+      } // loop over jj inside
+
+      // accumulate Bi
+
+      if (!dgradflag) {
+
+              // linear contributions
+
+        int k = typeoffset_global;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+          snap[irow][k++] += snaptr->blist[icoeff];
+
+              // quadratic contributions
+
+              if (quadraticflag) {
+              for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+                double bveci = snaptr->blist[icoeff];
+                snap[irow][k++] += 0.5*bveci*bveci;
+                for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+                  double bvecj = snaptr->blist[jcoeff];
+                  snap[irow][k++] += bveci*bvecj;
+                }
+              }
+              }
+
+      } else {
+          int k = 3;
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+            snap[irow][k++] += snaptr->blist[icoeff];
+              numneigh_sum += ninside;
+        }
+
+    } // if (mask[i] & groupbit)
+
+  } // for (int ii = 0; ii < inum; ii++) {
+
+  // accumulate bispectrum force contributions to global array
+
+  if (!dgradflag) {
+
+    for (int itype = 0; itype < atom->ntypes; itype++) {
+      const int typeoffset_local = ndims_peratom*nvalues*itype;
+      const int typeoffset_global = nvalues*itype;
+      for (int icoeff = 0; icoeff < nvalues; icoeff++) {
+        for (int i = 0; i < ntotal; i++) {
+          double *snadi = snap_peratom[i]+typeoffset_local;
+          int iglobal = atom->tag[i];
+          int irow = 3*(iglobal-1)+bik_rows;
+          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff];
+          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
+          snap[irow][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
+        }
+      }
+    }
+
+  }
+
+ // accumulate forces to global array
+
+  if (!dgradflag) {
+    for (int i = 0; i < atom->nlocal; i++) {
+      int iglobal = atom->tag[i];
+      int irow = 3*(iglobal-1)+bik_rows;
+      snap[irow++][lastcol] = atom->f[i][0];
+      snap[irow++][lastcol] = atom->f[i][1];
+      snap[irow][lastcol] = atom->f[i][2];
+    }
+
+  } else {
+
+    // for dgradflag=1, put forces at first 3 columns of bik rows
+
+    for (int i=0; i<atom->nlocal; i++){
+      int iglobal = atom->tag[i];
+      snap[iglobal-1][0+0] = atom->f[i][0];
+      snap[iglobal-1][0+1] = atom->f[i][1];
+      snap[iglobal-1][0+2] = atom->f[i][2];
+    }
+  }
+
+  // accumulate bispectrum virial contributions to global array
+
+  dbdotr_compute();
+
+  // sum up over all processes
+
+  MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
+
+  // assign energy to last column
+
+  if (!dgradflag) {
+    for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
+    int irow = 0;
+    double reference_energy = c_pe->compute_scalar();
+    snapall[irow][lastcol] = reference_energy;
+
+  } else {
+
+    // assign reference energy right after the dgrad rows, first column
+
+    int irow = bik_rows + 3*natoms*natoms;
+    double reference_energy = c_pe->compute_scalar();
+    snapall[irow][0] = reference_energy;
+  }
+
+  // assign virial stress to last column
+  // switch to Voigt notation
+
+  if (!dgradflag) {
+    c_virial->compute_vector();
+    int irow = 3*natoms+bik_rows;
+    snapall[irow++][lastcol] = c_virial->vector[0];
+    snapall[irow++][lastcol] = c_virial->vector[1];
+    snapall[irow++][lastcol] = c_virial->vector[2];
+    snapall[irow++][lastcol] = c_virial->vector[5];
+    snapall[irow++][lastcol] = c_virial->vector[4];
+    snapall[irow][lastcol] = c_virial->vector[3];
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   compute global virial contributions via summing r_i.dB^j/dr_i over
+   own & ghost atoms
+------------------------------------------------------------------------- */
+
+void ComputeSnap::dbdotr_compute()
+{
+
+  // no virial terms for dgrad yet
+
+  if (dgradflag) return;
+
+  double **x = atom->x;
+
+  int irow0 = bik_rows+ndims_force*natoms;
+
+  // sum over bispectrum contributions to forces
+  // on all particles including ghosts
+
+  int nall = atom->nlocal + atom->nghost;
+  for (int i = 0; i < nall; i++)
+    for (int itype = 0; itype < atom->ntypes; itype++) {
+      const int typeoffset_local = ndims_peratom*nvalues*itype;
+      const int typeoffset_global = nvalues*itype;
+      double *snadi = snap_peratom[i]+typeoffset_local;
+      for (int icoeff = 0; icoeff < nvalues; icoeff++) {
+        double dbdx = snadi[icoeff];
+        double dbdy = snadi[icoeff+yoffset];
+        double dbdz = snadi[icoeff+zoffset];
+        int irow = irow0;
+        snap[irow++][icoeff+typeoffset_global] += dbdx*x[i][0];
+        snap[irow++][icoeff+typeoffset_global] += dbdy*x[i][1];
+        snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][2];
+        snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][1];
+        snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][0];
+        snap[irow][icoeff+typeoffset_global] += dbdy*x[i][0];
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double ComputeSnap::memory_usage()
+{
+
+  double bytes = (double)size_array_rows*size_array_cols *
+    sizeof(double);                                     // snap
+  bytes += (double)size_array_rows*size_array_cols *
+    sizeof(double);                                     // snapall
+  bytes += (double)nmax*size_peratom * sizeof(double);  // snap_peratom
+  bytes += snaptr->memory_usage();                      // SNA object
+  int n = atom->ntypes+1;
+  bytes += (double)n*sizeof(int);        // map
+
+  return bytes;
+}

From 79620c5303b0259ca5bf15efe106fe47d3db96de Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 7 Jul 2022 13:53:46 -0600
Subject: [PATCH 543/585] Whitespace

---
 src/ML-SNAP/compute_snap.cpp | 162 +++++++++++++++++------------------
 1 file changed, 81 insertions(+), 81 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index dca3fd3c01..4c30aa4caa 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -455,89 +455,89 @@ void ComputeSnap::compute_array()
 
         // accumulate dBi/dRi, -dBi/dRj
 
-              if (!dgradflag) {
+	if (!dgradflag) {
 
-                 double *snadi = snap_peratom[i]+typeoffset_local;
-                 double *snadj = snap_peratom[j]+typeoffset_local;
+	  double *snadi = snap_peratom[i]+typeoffset_local;
+	  double *snadj = snap_peratom[j]+typeoffset_local;
 
-                 for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
-                   snadi[icoeff] += snaptr->dblist[icoeff][0];
-                   snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
-                   snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
+	    snadi[icoeff] += snaptr->dblist[icoeff][0];
+	    snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
+	    snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
 
-                   snadj[icoeff] -= snaptr->dblist[icoeff][0];
-                   snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
-                   snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
-                 }
+	    snadj[icoeff] -= snaptr->dblist[icoeff][0];
+	    snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
+	    snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
+	  }
 
-                 if (quadraticflag) {
-                   const int quadraticoffset = ncoeff;
-                   snadi += quadraticoffset;
-                   snadj += quadraticoffset;
-                   int ncount = 0;
-                   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-                     double bi = snaptr->blist[icoeff];
-                     double bix = snaptr->dblist[icoeff][0];
-                     double biy = snaptr->dblist[icoeff][1];
-                     double biz = snaptr->dblist[icoeff][2];
+	  if (quadraticflag) {
+	    const int quadraticoffset = ncoeff;
+	    snadi += quadraticoffset;
+	    snadj += quadraticoffset;
+	    int ncount = 0;
+	    for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	      double bi = snaptr->blist[icoeff];
+	      double bix = snaptr->dblist[icoeff][0];
+	      double biy = snaptr->dblist[icoeff][1];
+	      double biz = snaptr->dblist[icoeff][2];
 
-                     // diagonal elements of quadratic matrix
+	      // diagonal elements of quadratic matrix
 
-                     double dbxtmp = bi*bix;
-                     double dbytmp = bi*biy;
-                     double dbztmp = bi*biz;
+	      double dbxtmp = bi*bix;
+	      double dbytmp = bi*biy;
+	      double dbztmp = bi*biz;
 
-                     snadi[ncount] +=         dbxtmp;
-                     snadi[ncount+yoffset] += dbytmp;
-                     snadi[ncount+zoffset] += dbztmp;
-                     snadj[ncount] -=         dbxtmp;
-                     snadj[ncount+yoffset] -= dbytmp;
-                     snadj[ncount+zoffset] -= dbztmp;
+	      snadi[ncount] +=         dbxtmp;
+	      snadi[ncount+yoffset] += dbytmp;
+	      snadi[ncount+zoffset] += dbztmp;
+	      snadj[ncount] -=         dbxtmp;
+	      snadj[ncount+yoffset] -= dbytmp;
+	      snadj[ncount+zoffset] -= dbztmp;
 
-                     ncount++;
+	      ncount++;
 
-                     // upper-triangular elements of quadratic matrix
+	      // upper-triangular elements of quadratic matrix
 
-                     for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-                             double dbxtmp = bi*snaptr->dblist[jcoeff][0]
-                                           + bix*snaptr->blist[jcoeff];
-                             double dbytmp = bi*snaptr->dblist[jcoeff][1]
-                                           + biy*snaptr->blist[jcoeff];
-                             double dbztmp = bi*snaptr->dblist[jcoeff][2]
-                                           + biz*snaptr->blist[jcoeff];
+	      for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+		double dbxtmp = bi*snaptr->dblist[jcoeff][0]
+		  + bix*snaptr->blist[jcoeff];
+		double dbytmp = bi*snaptr->dblist[jcoeff][1]
+		  + biy*snaptr->blist[jcoeff];
+		double dbztmp = bi*snaptr->dblist[jcoeff][2]
+		  + biz*snaptr->blist[jcoeff];
 
-                             snadi[ncount] +=         dbxtmp;
-                             snadi[ncount+yoffset] += dbytmp;
-                             snadi[ncount+zoffset] += dbztmp;
-                             snadj[ncount] -=         dbxtmp;
-                             snadj[ncount+yoffset] -= dbytmp;
-                             snadj[ncount+zoffset] -= dbztmp;
+		snadi[ncount] +=         dbxtmp;
+		snadi[ncount+yoffset] += dbytmp;
+		snadi[ncount+zoffset] += dbztmp;
+		snadj[ncount] -=         dbxtmp;
+		snadj[ncount+yoffset] -= dbytmp;
+		snadj[ncount+zoffset] -= dbztmp;
 
-                             ncount++;
-                     }
-                   }
-                 }
-               } else {
+		ncount++;
+	      }
+	    }
+	  }
+	} else {
 
-                 for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
-             // add to snap array for this proc
+	    // add to snap array for this proc
 
-             // dBi/dRj
+	    // dBi/dRj
 
-             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
-             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
-             snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
+	    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
+	    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
+	    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
 
-             // dBi/dRi
+	    // dBi/dRi
 
-             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
-             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
-             snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
-                 }
+	    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
+	    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
+	    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
+	  }
 
-               }
+	}
 
       } // loop over jj inside
 
@@ -545,31 +545,31 @@ void ComputeSnap::compute_array()
 
       if (!dgradflag) {
 
-              // linear contributions
+	// linear contributions
 
-        int k = typeoffset_global;
+	int k = typeoffset_global;
         for (int icoeff = 0; icoeff < ncoeff; icoeff++)
           snap[irow][k++] += snaptr->blist[icoeff];
 
-              // quadratic contributions
+	// quadratic contributions
 
-              if (quadraticflag) {
-              for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-                double bveci = snaptr->blist[icoeff];
-                snap[irow][k++] += 0.5*bveci*bveci;
-                for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-                  double bvecj = snaptr->blist[jcoeff];
-                  snap[irow][k++] += bveci*bvecj;
-                }
-              }
-              }
+	if (quadraticflag) {
+	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+	    double bveci = snaptr->blist[icoeff];
+	    snap[irow][k++] += 0.5*bveci*bveci;
+	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+	      double bvecj = snaptr->blist[jcoeff];
+	      snap[irow][k++] += bveci*bvecj;
+	    }
+	  }
+	}
 
       } else {
-          int k = 3;
-          for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-            snap[irow][k++] += snaptr->blist[icoeff];
-              numneigh_sum += ninside;
-        }
+	int k = 3;
+	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+	  snap[irow][k++] += snaptr->blist[icoeff];
+	numneigh_sum += ninside;
+      }
 
     } // if (mask[i] & groupbit)
 

From 6100e1fafb1fb3093cc775ada4fcfa5bfe95b9ad Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 7 Jul 2022 14:33:19 -0600
Subject: [PATCH 544/585] code tweaks and update of examples

---
 examples/amoeba/Test.sh                       |  34 ----
 examples/amoeba/in.ubiquitin                  |   8 +-
 examples/amoeba/in.water_box.amoeba           |   4 -
 examples/amoeba/in.water_box.hippo            |   8 +-
 examples/amoeba/in.water_dimer.amoeba         |   8 +-
 examples/amoeba/in.water_dimer.hippo          |   8 +-
 examples/amoeba/in.water_hexamer.amoeba       |   8 +-
 examples/amoeba/in.water_hexamer.hippo        |   8 +-
 .../amoeba/log.5Jul22.water_box.hippo.g++.4   | 150 ------------------
 ...uitin.g++.1 => log.7Jul22.ubiquitin.g++.1} |  49 +++---
 ...uitin.g++.4 => log.7Jul22.ubiquitin.g++.4} |  51 +++---
 ...++.1 => log.7Jul22.water_box.amoeba.g++.1} |  44 +++--
 ...++.4 => log.7Jul22.water_box.amoeba.g++.4} |  46 +++---
 ...g++.1 => log.7Jul22.water_box.hippo.g++.1} |  79 +++++----
 .../amoeba/log.7Jul22.water_box.hippo.g++.4   | 149 +++++++++++++++++
 ....1 => log.7Jul22.water_dimer.amoeba.g++.1} |  59 ++++---
 ....4 => log.7Jul22.water_dimer.amoeba.g++.4} |  61 ++++---
 ...+.1 => log.7Jul22.water_dimer.hippo.g++.1} |  63 ++++----
 ...+.4 => log.7Jul22.water_dimer.hippo.g++.4} |  63 ++++----
 ... => log.7Jul22.water_hexamer.amoeba.g++.1} |  57 ++++---
 ... => log.7Jul22.water_hexamer.amoeba.g++.4} |  59 ++++---
 ...1 => log.7Jul22.water_hexamer.hippo.g++.1} |  61 ++++---
 ...4 => log.7Jul22.water_hexamer.hippo.g++.4} |  65 ++++----
 src/AMOEBA/amoeba_induce.cpp                  |   3 +-
 src/AMOEBA/amoeba_utils.cpp                   |   2 +-
 src/AMOEBA/fix_amoeba_bitorsion.cpp           |   2 +-
 src/AMOEBA/pair_amoeba.cpp                    |  12 +-
 src/CLASS2/bond_class2.cpp                    |  20 ---
 src/CLASS2/bond_class2.h                      |   2 -
 src/EXTRA-MOLECULE/dihedral_fourier.cpp       |  20 ---
 src/EXTRA-MOLECULE/dihedral_fourier.h         |   2 -
 31 files changed, 543 insertions(+), 662 deletions(-)
 delete mode 100755 examples/amoeba/Test.sh
 delete mode 100644 examples/amoeba/log.5Jul22.water_box.hippo.g++.4
 rename examples/amoeba/{log.5Jul22.ubiquitin.g++.1 => log.7Jul22.ubiquitin.g++.1} (74%)
 rename examples/amoeba/{log.5Jul22.ubiquitin.g++.4 => log.7Jul22.ubiquitin.g++.4} (73%)
 rename examples/amoeba/{log.5Jul22.water_box.amoeba.g++.1 => log.7Jul22.water_box.amoeba.g++.1} (85%)
 rename examples/amoeba/{log.5Jul22.water_box.amoeba.g++.4 => log.7Jul22.water_box.amoeba.g++.4} (84%)
 rename examples/amoeba/{log.5Jul22.water_box.hippo.g++.1 => log.7Jul22.water_box.hippo.g++.1} (50%)
 create mode 100644 examples/amoeba/log.7Jul22.water_box.hippo.g++.4
 rename examples/amoeba/{log.5Jul22.water_dimer.amoeba.g++.1 => log.7Jul22.water_dimer.amoeba.g++.1} (55%)
 rename examples/amoeba/{log.5Jul22.water_dimer.amoeba.g++.4 => log.7Jul22.water_dimer.amoeba.g++.4} (55%)
 rename examples/amoeba/{log.5Jul22.water_dimer.hippo.g++.1 => log.7Jul22.water_dimer.hippo.g++.1} (55%)
 rename examples/amoeba/{log.5Jul22.water_dimer.hippo.g++.4 => log.7Jul22.water_dimer.hippo.g++.4} (55%)
 rename examples/amoeba/{log.5Jul22.water_hexamer.amoeba.g++.1 => log.7Jul22.water_hexamer.amoeba.g++.1} (55%)
 rename examples/amoeba/{log.5Jul22.water_hexamer.amoeba.g++.4 => log.7Jul22.water_hexamer.amoeba.g++.4} (55%)
 rename examples/amoeba/{log.5Jul22.water_hexamer.hippo.g++.1 => log.7Jul22.water_hexamer.hippo.g++.1} (55%)
 rename examples/amoeba/{log.5Jul22.water_hexamer.hippo.g++.4 => log.7Jul22.water_hexamer.hippo.g++.4} (55%)

diff --git a/examples/amoeba/Test.sh b/examples/amoeba/Test.sh
deleted file mode 100755
index 30912a54f5..0000000000
--- a/examples/amoeba/Test.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-#!/bin/sh
-# run test problems.
-EXE=${1-../../src/lmp_mpi}
-DATE=$(date +%1d%b%y)
-
-# dimer
-
-${EXE} -in in.water_dimer.amoeba -log log.${DATE}.water_dimer.amoeba.g++.1
-mpirun -np 4 ${EXE} -in in.water_dimer.amoeba -log log.${DATE}.water_dimer.amoeba.g++.4
-
-${EXE} -in in.water_dimer.hippo -log log.${DATE}.water_dimer.hippo.g++.1
-mpirun -np 4 ${EXE} -in in.water_dimer.hippo -log log.${DATE}.water_dimer.hippo.g++.4
-
-# hexamer
-
-${EXE} -in in.water_hexamer.amoeba -log log.${DATE}.water_hexamer.amoeba.g++.1
-mpirun -np 4 ${EXE} -in in.water_hexamer.amoeba -log log.${DATE}.water_hexamer.amoeba.g++.4
-
-${EXE} -in in.water_hexamer.hippo -log log.${DATE}.water_hexamer.hippo.g++.1
-mpirun -np 4 ${EXE} -in in.water_hexamer.hippo -log log.${DATE}.water_hexamer.hippo.g++.4
-
-# water box
-
-${EXE} -in in.water_box.amoeba -log log.${DATE}.water_box.amoeba.g++.1
-mpirun -np 4 ${EXE} -in in.water_box.amoeba -log log.${DATE}.water_box.amoeba.g++.4
-
-${EXE} -in in.water_box.hippo -log log.${DATE}.water_box.hippo.g++.1
-mpirun -np 4 ${EXE} -in in.water_box.hippo -log log.${DATE}.water_box.hippo.g++.4
-
-# ubiquitin
-
-${EXE} -in in.ubiquitin -log log.${DATE}.ubiquitin.g++.1
-mpirun -np 4 ${EXE} -in in.ubiquitin -log log.${DATE}.ubiquitin.g++.4
-
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 205a2430ad..21ce73bb25 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -44,13 +44,9 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 #dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix            1 all nve
 
-thermo         1
-run            5
+thermo         10
+run            100
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
index 9963e8926b..d01368c4b4 100644
--- a/examples/amoeba/in.water_box.amoeba
+++ b/examples/amoeba/in.water_box.amoeba
@@ -35,10 +35,6 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 #dump            1 all custom 10 dump.water_box id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
index 07010960a8..85e804068d 100644
--- a/examples/amoeba/in.water_box.hippo
+++ b/examples/amoeba/in.water_box.hippo
@@ -35,13 +35,9 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 #dump            1 all custom 10 dump.water_box id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
index fb6a83a305..b48ae9f7a9 100644
--- a/examples/amoeba/in.water_dimer.amoeba
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -35,13 +35,9 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 #dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
index 19304c159c..154656049a 100644
--- a/examples/amoeba/in.water_dimer.hippo
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -35,13 +35,9 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 #dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
index 7fb857b4b8..91642854ff 100644
--- a/examples/amoeba/in.water_hexamer.amoeba
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -35,13 +35,9 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 #dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
index 2de7e3207f..f0d7c0ab97 100644
--- a/examples/amoeba/in.water_hexamer.hippo
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -35,13 +35,9 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 #dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
diff --git a/examples/amoeba/log.5Jul22.water_box.hippo.g++.4 b/examples/amoeba/log.5Jul22.water_box.hippo.g++.4
deleted file mode 100644
index 80730c0301..0000000000
--- a/examples/amoeba/log.5Jul22.water_box.hippo.g++.4
+++ /dev/null
@@ -1,150 +0,0 @@
-LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# water box with AMOEBA or HIPPO
-
-units           real
-boundary        p p p
-
-atom_style      amoeba
-bond_style      class2
-angle_style     amoeba
-dihedral_style  none
-
-# per-atom properties required by AMOEBA or HIPPO
-
-fix             amtype all property/atom i_amtype ghost yes
-fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
-fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
-
-# read data file
-
-read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
-Reading data file ...
-  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  648 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  432 bonds
-  reading angles ...
-  216 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.007 seconds
-
-# force field
-
-pair_style      hippo
-pair_coeff      * * hippo_water.prm hippo_water_box.key
-Reading potential file hippo_water.prm with DATE: 2022-07-05
-
-special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0.5      0.5      0.5     
-  special bond factors coul:  0.5      0.5      0.5     
-     2 = max # of 1-2 neighbors
-     1 = max # of 1-3 neighbors
-     1 = max # of 1-4 neighbors
-     2 = max # of 1-5 neighbors
-     2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# thermo output
-
-compute         virial all pressure NULL virial
-
-thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
-
-#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
-#dump_modify     1 sort id
-
-# zero step run
-
-#run             0
-
-# dynamics
-
-fix             1 all nve
-
-thermo          1
-run             5
-HIPPO force field settings
-  repulsion: cut 7 taper 6 rscale 0 0 1 1
-  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
-  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
-  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
-  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
-         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
-  precondition: cut 4.5
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 9
-  ghost atom cutoff = 9
-  binsize = 4.5, bins = 5 5 5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair hippo, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  HIPPO group count: 216
-Per MPI rank memory allocation (min/avg/max) = 55.94 | 55.94 | 55.94 Mbytes
-   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
-         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
-         1   29.599499     -2189.0009      110.80903      70.640769      0              0              181.4498      -1950.466      -9781.8027     -8491.8338     -11237.523     -10824.225     -316.85579      2724.3099      2103.706     
-         2   77.782401     -2189.0806      26.465487      53.091297      0              0              79.556784     -1959.5139     -5674.5913     -4709.6895     -8454.6227     -7034.3366     -270.02397      1600.8009      1104.5782    
-         3   83.751912     -2189.1561      36.936027      32.349803      0              0              69.285831     -1958.3477      1505.3642      2789.4989     -1919.6532      227.71216      3.4467207      240.18575     -91.250567    
-         4   59.186129     -2195.3882      116.40559      17.314099      0              0              133.71969     -1947.5231      7666.6109      9441.7634      4355.1915      6787.0543      329.33631     -768.83277     -966.66638    
-         5   70.911532     -2215.1422      115.71443      14.75745       0              0              130.47188     -1947.9114      7292.9034      8506.6309      4019.0295      6458.6256      348.80878     -911.32703     -1060.6123    
-Loop time of 0.122 on 4 procs for 5 steps with 648 atoms
-
-Performance: 3.541 ns/day, 6.778 hours/ns, 40.984 timesteps/s
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-HIPPO timing breakdown:
-  Init    time: 0.000810221    0.67%
-  Repulse time: 0.0125366     10.36%
-  Disp    time: 0.00623213     5.15%
-  Mpole   time: 0.0210595     17.40%
-  Induce  time: 0.0506279     41.83%
-  Polar   time: 0.026832      22.17%
-  Qxfer   time: 0.00292863     2.42%
-  Total   time: 0.121027    
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.12089    | 0.12109    | 0.12131    |   0.0 | 99.25
-Bond    | 4.8642e-05 | 5.2114e-05 | 6.0555e-05 |   0.0 |  0.04
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00035781 | 0.00058015 | 0.00076608 |   0.0 |  0.48
-Output  | 0.0001878  | 0.00022879 | 0.00026441 |   0.0 |  0.19
-Modify  | 1.7668e-05 | 1.8481e-05 | 1.9751e-05 |   0.0 |  0.02
-Other   |            | 3.389e-05  |            |       |  0.03
-
-Nlocal:            162 ave         166 max         159 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost:        2582.75 ave        2600 max        2559 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-Neighs:        24646.2 ave       25106 max       23932 min
-Histogram: 1 0 0 0 0 0 1 0 1 1
-
-Total # of neighbors = 98585
-Ave neighs/atom = 152.13735
-Ave special neighs/atom = 2
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/amoeba/log.5Jul22.ubiquitin.g++.1 b/examples/amoeba/log.7Jul22.ubiquitin.g++.1
similarity index 74%
rename from examples/amoeba/log.5Jul22.ubiquitin.g++.1
rename to examples/amoeba/log.7Jul22.ubiquitin.g++.1
index 74019ccdf9..8924eb8e70 100644
--- a/examples/amoeba/log.5Jul22.ubiquitin.g++.1
+++ b/examples/amoeba/log.7Jul22.ubiquitin.g++.1
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # solvated ubiquitin molecule with AMOEBA force field
 
 units           real
@@ -56,7 +54,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      9 = max # of 1-3 neighbors
     19 = max # of 1-4 neighbors
     21 = max # of special neighbors
-  special bonds CPU = 0.003 seconds
+  special bonds CPU = 0.004 seconds
   read_data CPU = 0.077 seconds
 
 pair_style      amoeba
@@ -75,7 +73,7 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     58 = max # of 1-5 neighbors
     21 = max # of special neighbors
-  special bonds CPU = 0.005 seconds
+  special bonds CPU = 0.006 seconds
 
 # thermo output
 
@@ -86,16 +84,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix            1 all nve
 
 thermo         1
-run            5
+run            10
 AMOEBA force field settings
   hal: cut 12 taper 10.8 vscale 0 0 1 1
   multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
@@ -124,29 +118,34 @@ Per MPI rank memory allocation (min/avg/max) = 258.3 | 258.3 | 258.3 Mbytes
          3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
          4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
          5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
-Loop time of 6.65546 on 1 procs for 5 steps with 9737 atoms
+         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
+         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
+         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
+         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
+        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
+Loop time of 24.1308 on 1 procs for 10 steps with 9737 atoms
 
-Performance: 0.065 ns/day, 369.748 hours/ns, 0.751 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.036 ns/day, 670.300 hours/ns, 0.414 timesteps/s
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0105468      0.16%
-  Hal     time: 1.57051       23.62%
-  Mpole   time: 0.805631      12.12%
-  Induce  time: 2.69099       40.48%
-  Polar   time: 1.57015       23.62%
-  Total   time: 6.64783     
+  Init    time: 0.0307243      0.13%
+  Hal     time: 7.7896        32.31%
+  Mpole   time: 2.35085        9.75%
+  Induce  time: 9.19392       38.14%
+  Polar   time: 4.74032       19.66%
+  Total   time: 24.1054     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 6.6478     | 6.6478     | 6.6478     |   0.0 | 99.89
-Bond    | 0.0052138  | 0.0052138  | 0.0052138  |   0.0 |  0.08
+Pair    | 24.105     | 24.105     | 24.105     |   0.0 | 99.90
+Bond    | 0.016307   | 0.016307   | 0.016307   |   0.0 |  0.07
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0010535  | 0.0010535  | 0.0010535  |   0.0 |  0.02
-Output  | 0.00033674 | 0.00033674 | 0.00033674 |   0.0 |  0.01
-Modify  | 0.00085639 | 0.00085639 | 0.00085639 |   0.0 |  0.01
-Other   |            | 0.000145   |            |       |  0.00
+Comm    | 0.0039483  | 0.0039483  | 0.0039483  |   0.0 |  0.02
+Output  | 0.001034   | 0.001034   | 0.001034   |   0.0 |  0.00
+Modify  | 0.0032551  | 0.0032551  | 0.0032551  |   0.0 |  0.01
+Other   |            | 0.00076    |            |       |  0.00
 
 Nlocal:           9737 ave        9737 max        9737 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -160,4 +159,4 @@ Ave neighs/atom = 579.16155
 Ave special neighs/atom = 3.1364897
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:08
+Total wall time: 0:00:27
diff --git a/examples/amoeba/log.5Jul22.ubiquitin.g++.4 b/examples/amoeba/log.7Jul22.ubiquitin.g++.4
similarity index 73%
rename from examples/amoeba/log.5Jul22.ubiquitin.g++.4
rename to examples/amoeba/log.7Jul22.ubiquitin.g++.4
index fed3f9896e..cc9acfe1aa 100644
--- a/examples/amoeba/log.5Jul22.ubiquitin.g++.4
+++ b/examples/amoeba/log.7Jul22.ubiquitin.g++.4
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # solvated ubiquitin molecule with AMOEBA force field
 
 units           real
@@ -56,8 +54,8 @@ Finding 1-2 1-3 1-4 neighbors ...
      9 = max # of 1-3 neighbors
     19 = max # of 1-4 neighbors
     21 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-  read_data CPU = 0.036 seconds
+  special bonds CPU = 0.002 seconds
+  read_data CPU = 0.100 seconds
 
 pair_style      amoeba
 pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
@@ -75,7 +73,7 @@ Finding 1-2 1-3 1-4 neighbors ...
     19 = max # of 1-4 neighbors
     58 = max # of 1-5 neighbors
     21 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
+  special bonds CPU = 0.002 seconds
 
 # thermo output
 
@@ -86,16 +84,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix            1 all nve
 
 thermo         1
-run            5
+run            10
 AMOEBA force field settings
   hal: cut 12 taper 10.8 vscale 0 0 1 1
   multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
@@ -124,29 +118,34 @@ Per MPI rank memory allocation (min/avg/max) = 144.2 | 144.7 | 145.4 Mbytes
          3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
          4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
          5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
-Loop time of 2.1516 on 4 procs for 5 steps with 9737 atoms
+         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
+         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
+         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
+         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
+        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
+Loop time of 6.07676 on 4 procs for 10 steps with 9737 atoms
 
-Performance: 0.201 ns/day, 119.533 hours/ns, 2.324 timesteps/s
-99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.142 ns/day, 168.799 hours/ns, 1.646 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0116891      0.54%
-  Hal     time: 0.423411      19.72%
-  Mpole   time: 0.269917      12.57%
-  Induce  time: 0.929983      43.30%
-  Polar   time: 0.512586      23.87%
-  Total   time: 2.14759     
+  Init    time: 0.0182673      0.30%
+  Hal     time: 1.89506       31.24%
+  Mpole   time: 0.649816      10.71%
+  Induce  time: 2.27346       37.48%
+  Polar   time: 1.22947       20.27%
+  Total   time: 6.06608     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.1477     | 2.1477     | 2.1477     |   0.0 | 99.82
-Bond    | 0.001184   | 0.0014529  | 0.0016771  |   0.5 |  0.07
+Pair    | 6.0656     | 6.0662     | 6.067      |   0.0 | 99.83
+Bond    | 0.0030706  | 0.0035014  | 0.0039085  |   0.5 |  0.06
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0015356  | 0.0017027  | 0.001922   |   0.4 |  0.08
-Output  | 0.00027025 | 0.0003219  | 0.00040484 |   0.0 |  0.01
-Modify  | 0.00028633 | 0.00030716 | 0.00032386 |   0.0 |  0.01
-Other   |            | 0.0001328  |            |       |  0.01
+Comm    | 0.0045136  | 0.0052483  | 0.0058373  |   0.7 |  0.09
+Output  | 0.00065752 | 0.0007782  | 0.00099256 |   0.0 |  0.01
+Modify  | 0.00065468 | 0.0007142  | 0.00077861 |   0.0 |  0.01
+Other   |            | 0.0003323  |            |       |  0.01
 
 Nlocal:        2434.25 ave        2498 max        2390 min
 Histogram: 1 1 0 0 1 0 0 0 0 1
@@ -160,4 +159,4 @@ Ave neighs/atom = 579.16155
 Ave special neighs/atom = 3.1364897
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:02
+Total wall time: 0:00:07
diff --git a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1 b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.1
similarity index 85%
rename from examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
rename to examples/amoeba/log.7Jul22.water_box.amoeba.g++.1
index 23b9fee06f..0950951e2a 100644
--- a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1
+++ b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.1
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # replicate water box with AMOEBA or HIPPO
 
 units           real
@@ -40,8 +38,8 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-  read_data CPU = 0.012 seconds
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.011 seconds
 
 # force field
 
@@ -69,10 +67,6 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_box id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
@@ -112,29 +106,29 @@ Per MPI rank memory allocation (min/avg/max) = 56.94 | 56.94 | 56.94 Mbytes
         80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
         90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
        100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
-Loop time of 9.23157 on 1 procs for 100 steps with 648 atoms
+Loop time of 13.2332 on 1 procs for 100 steps with 648 atoms
 
-Performance: 0.936 ns/day, 25.643 hours/ns, 10.832 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.653 ns/day, 36.759 hours/ns, 7.557 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0194993      0.21%
-  Hal     time: 0.383028       4.15%
-  Mpole   time: 0.935775      10.15%
-  Induce  time: 6.06306       65.76%
-  Polar   time: 1.81839       19.72%
-  Total   time: 9.21978     
+  Init    time: 0.020242       0.15%
+  Hal     time: 0.900253       6.81%
+  Mpole   time: 1.29931        9.83%
+  Induce  time: 8.37539       63.35%
+  Polar   time: 2.62525       19.86%
+  Total   time: 13.2205     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 9.2201     | 9.2201     | 9.2201     |   0.0 | 99.88
-Bond    | 0.0024949  | 0.0024949  | 0.0024949  |   0.0 |  0.03
-Neigh   | 0.0046051  | 0.0046051  | 0.0046051  |   0.0 |  0.05
-Comm    | 0.0023611  | 0.0023611  | 0.0023611  |   0.0 |  0.03
-Output  | 0.00045516 | 0.00045516 | 0.00045516 |   0.0 |  0.00
-Modify  | 0.00070554 | 0.00070554 | 0.00070554 |   0.0 |  0.01
-Other   |            | 0.0008327  |            |       |  0.01
+Pair    | 13.221     | 13.221     | 13.221     |   0.0 | 99.90
+Bond    | 0.0027476  | 0.0027476  | 0.0027476  |   0.0 |  0.02
+Neigh   | 0.0055619  | 0.0055619  | 0.0055619  |   0.0 |  0.04
+Comm    | 0.002464   | 0.002464   | 0.002464   |   0.0 |  0.02
+Output  | 0.00041636 | 0.00041636 | 0.00041636 |   0.0 |  0.00
+Modify  | 0.00068882 | 0.00068882 | 0.00068882 |   0.0 |  0.01
+Other   |            | 0.0007637  |            |       |  0.01
 
 Nlocal:            648 ave         648 max         648 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -148,4 +142,4 @@ Ave neighs/atom = 152.07562
 Ave special neighs/atom = 2
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:09
+Total wall time: 0:00:13
diff --git a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4 b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.4
similarity index 84%
rename from examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
rename to examples/amoeba/log.7Jul22.water_box.amoeba.g++.4
index 1db1f9abee..8f0f096317 100644
--- a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4
+++ b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.4
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # replicate water box with AMOEBA or HIPPO
 
 units           real
@@ -40,8 +38,8 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.005 seconds
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.014 seconds
 
 # force field
 
@@ -58,7 +56,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
+  special bonds CPU = 0.001 seconds
 
 # thermo output
 
@@ -69,10 +67,6 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_box id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
@@ -112,29 +106,29 @@ Per MPI rank memory allocation (min/avg/max) = 56.38 | 56.38 | 56.38 Mbytes
         80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
         90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
        100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
-Loop time of 3.62992 on 4 procs for 100 steps with 648 atoms
+Loop time of 5.51861 on 4 procs for 100 steps with 648 atoms
 
-Performance: 2.380 ns/day, 10.083 hours/ns, 27.549 timesteps/s
-99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 1.566 ns/day, 15.329 hours/ns, 18.120 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 0.0211291      0.58%
-  Hal     time: 0.114718       3.17%
-  Mpole   time: 0.329891       9.11%
-  Induce  time: 2.5339        69.99%
-  Polar   time: 0.620639      17.14%
-  Total   time: 3.6203      
+  Init    time: 0.0236604      0.43%
+  Hal     time: 0.257977       4.69%
+  Mpole   time: 0.530078       9.63%
+  Induce  time: 3.72129       67.60%
+  Polar   time: 0.972013      17.66%
+  Total   time: 5.50503     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.6209     | 3.621      | 3.6211     |   0.0 | 99.75
-Bond    | 0.00085544 | 0.00087038 | 0.00090469 |   0.0 |  0.02
-Neigh   | 0.0014354  | 0.0014405  | 0.0014453  |   0.0 |  0.04
-Comm    | 0.004823   | 0.0048746  | 0.0049092  |   0.0 |  0.13
-Output  | 0.00038727 | 0.00043628 | 0.00055233 |   0.0 |  0.01
-Modify  | 0.00033814 | 0.0003491  | 0.00037267 |   0.0 |  0.01
-Other   |            | 0.0009691  |            |       |  0.03
+Pair    | 5.5047     | 5.5054     | 5.5063     |   0.0 | 99.76
+Bond    | 0.00080214 | 0.00087764 | 0.00092311 |   0.0 |  0.02
+Neigh   | 0.0016691  | 0.001675   | 0.0016849  |   0.0 |  0.03
+Comm    | 0.0083938  | 0.0092735  | 0.010026   |   0.7 |  0.17
+Output  | 0.000358   | 0.00041667 | 0.00056168 |   0.0 |  0.01
+Modify  | 0.00022011 | 0.00024519 | 0.00025818 |   0.0 |  0.00
+Other   |            | 0.0007611  |            |       |  0.01
 
 Nlocal:            162 ave         164 max         159 min
 Histogram: 1 0 0 0 0 0 1 0 1 1
@@ -148,4 +142,4 @@ Ave neighs/atom = 152.07562
 Ave special neighs/atom = 2
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:03
+Total wall time: 0:00:05
diff --git a/examples/amoeba/log.5Jul22.water_box.hippo.g++.1 b/examples/amoeba/log.7Jul22.water_box.hippo.g++.1
similarity index 50%
rename from examples/amoeba/log.5Jul22.water_box.hippo.g++.1
rename to examples/amoeba/log.7Jul22.water_box.hippo.g++.1
index 1c998687f4..32ba65389f 100644
--- a/examples/amoeba/log.5Jul22.water_box.hippo.g++.1
+++ b/examples/amoeba/log.7Jul22.water_box.hippo.g++.1
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # water box with AMOEBA or HIPPO
 
 units           real
@@ -40,8 +38,8 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.004 seconds
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.012 seconds
 
 # force field
 
@@ -58,7 +56,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
+  special bonds CPU = 0.001 seconds
 
 # thermo output
 
@@ -69,16 +67,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_box id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
 HIPPO force field settings
   repulsion: cut 7 taper 6 rscale 0 0 1 1
   qxfer: cut 7 taper 6 mscale 0 0 0.4 1
@@ -104,47 +98,52 @@ Neighbor list info ...
 Per MPI rank memory allocation (min/avg/max) = 56.46 | 56.46 | 56.46 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
-         1   29.599499     -2189.0009      110.80903      70.640769      0              0              181.4498      -1950.466      -9781.8027     -8491.8338     -11237.523     -10824.225     -316.85579      2724.3099      2103.706     
-         2   77.782401     -2189.0806      26.465487      53.091297      0              0              79.556784     -1959.5139     -5674.5913     -4709.6895     -8454.6227     -7034.3366     -270.02397      1600.8009      1104.5782    
-         3   83.751912     -2189.1561      36.936027      32.349803      0              0              69.285831     -1958.3477      1505.3642      2789.4989     -1919.6532      227.71216      3.4467207      240.18575     -91.250567    
-         4   59.186129     -2195.3882      116.40559      17.314099      0              0              133.71969     -1947.5231      7666.6109      9441.7634      4355.1915      6787.0543      329.33631     -768.83277     -966.66638    
-         5   70.911532     -2215.1422      115.71443      14.75745       0              0              130.47188     -1947.9114      7292.9034      8506.6309      4019.0295      6458.6256      348.80878     -911.32703     -1060.6123    
-Loop time of 0.326218 on 1 procs for 5 steps with 648 atoms
+        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
+        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
+        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
+        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
+        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
+        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
+        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
+        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
+        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
+       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
+Loop time of 10.7228 on 1 procs for 100 steps with 648 atoms
 
-Performance: 1.324 ns/day, 18.123 hours/ns, 15.327 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.806 ns/day, 29.786 hours/ns, 9.326 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 0.000842282    0.26%
-  Repulse time: 0.0383544     11.78%
-  Disp    time: 0.0173558      5.33%
-  Mpole   time: 0.0613861     18.85%
-  Induce  time: 0.121337      37.26%
-  Polar   time: 0.0763061     23.43%
-  Qxfer   time: 0.0101016      3.10%
-  Total   time: 0.325683    
+  Init    time: 0.0153975      0.14%
+  Repulse time: 1.2388        11.57%
+  Disp    time: 0.693631       6.48%
+  Mpole   time: 2.01598       18.83%
+  Induce  time: 3.8747        36.19%
+  Polar   time: 2.52726       23.60%
+  Qxfer   time: 0.341839       3.19%
+  Total   time: 10.7076     
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.3257     | 0.3257     | 0.3257     |   0.0 | 99.84
-Bond    | 0.00013737 | 0.00013737 | 0.00013737 |   0.0 |  0.04
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0001122  | 0.0001122  | 0.0001122  |   0.0 |  0.03
-Output  | 0.00020981 | 0.00020981 | 0.00020981 |   0.0 |  0.06
-Modify  | 3.4058e-05 | 3.4058e-05 | 3.4058e-05 |   0.0 |  0.01
-Other   |            | 2.595e-05  |            |       |  0.01
+Pair    | 10.708     | 10.708     | 10.708     |   0.0 | 99.86
+Bond    | 0.0028607  | 0.0028607  | 0.0028607  |   0.0 |  0.03
+Neigh   | 0.0073977  | 0.0073977  | 0.0073977  |   0.0 |  0.07
+Comm    | 0.0026424  | 0.0026424  | 0.0026424  |   0.0 |  0.02
+Output  | 0.00048358 | 0.00048358 | 0.00048358 |   0.0 |  0.00
+Modify  | 0.00077694 | 0.00077694 | 0.00077694 |   0.0 |  0.01
+Other   |            | 0.0008999  |            |       |  0.01
 
 Nlocal:            648 ave         648 max         648 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:           4302 ave        4302 max        4302 min
+Nghost:           4282 ave        4282 max        4282 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          98585 ave       98585 max       98585 min
+Neighs:          98490 ave       98490 max       98490 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 98585
-Ave neighs/atom = 152.13735
+Total # of neighbors = 98490
+Ave neighs/atom = 151.99074
 Ave special neighs/atom = 2
-Neighbor list builds = 0
+Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:00
+Total wall time: 0:00:10
diff --git a/examples/amoeba/log.7Jul22.water_box.hippo.g++.4 b/examples/amoeba/log.7Jul22.water_box.hippo.g++.4
new file mode 100644
index 0000000000..456d58d23d
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_box.hippo.g++.4
@@ -0,0 +1,149 @@
+LAMMPS (23 Jun 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.012 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 55.94 | 55.94 | 55.94 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
+        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
+        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
+        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
+        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
+        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
+        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
+        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
+        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
+       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
+Loop time of 3.56341 on 4 procs for 100 steps with 648 atoms
+
+Performance: 2.425 ns/day, 9.898 hours/ns, 28.063 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.0164761      0.47%
+  Repulse time: 0.329025       9.29%
+  Disp    time: 0.240825       6.80%
+  Mpole   time: 0.631085      17.81%
+  Induce  time: 1.43692       40.56%
+  Polar   time: 0.807046      22.78%
+  Qxfer   time: 0.081509       2.30%
+  Total   time: 3.5429      
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.5358     | 3.5432     | 3.5499     |   0.3 | 99.43
+Bond    | 0.00065586 | 0.00073446 | 0.00079512 |   0.0 |  0.02
+Neigh   | 0.0016222  | 0.0016303  | 0.0016397  |   0.0 |  0.05
+Comm    | 0.0098332  | 0.016538   | 0.023936   |   4.9 |  0.46
+Output  | 0.00030555 | 0.00034729 | 0.00046611 |   0.0 |  0.01
+Modify  | 0.00020015 | 0.00022223 | 0.00025815 |   0.0 |  0.01
+Other   |            | 0.0007117  |            |       |  0.02
+
+Nlocal:            162 ave         166 max         160 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:        2563.25 ave        2589 max        2535 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Neighs:        24622.5 ave       25210 max       24056 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+
+Total # of neighbors = 98490
+Ave neighs/atom = 151.99074
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1 b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.1
similarity index 55%
rename from examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
rename to examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.1
index c9aa2ba0a1..7186a5ed9f 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1
+++ b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.1
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # water dimer with AMOEBA or HIPPO
 
 units           real
@@ -41,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.003 seconds
+  read_data CPU = 0.007 seconds
 
 # force field
 
@@ -69,16 +67,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
 AMOEBA force field settings
   hal: cut 10 taper 8 vscale 0 0 1 1
   multipole: cut 10 aewald 0 mscale 0 0 0.4 1
@@ -98,39 +92,44 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
   AMOEBA group count: 2
 Per MPI rank memory allocation (min/avg/max) = 48.33 | 48.33 | 48.33 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
-         1   3.4764991     -5.1500622      0.021865831    0.65347737     0              0              0.67534321    -4.4229051     -8987.9108     -37684.452      39410.243     -29356.236     -80.130511     -27322.706     -69.79235     
-         2   12.286735     -5.1147506      0.014370337    0.49051077     0              0              0.50488111    -4.4267474     -865.99299     -23430.467      38420.372     -19944.197     -66.155435     -24835.896     -60.583907    
-         3   22.599529     -5.0641035      0.0093422156   0.28736734     0              0              0.29670956    -4.4305695      7832.024      -6436.638       34275.274     -8676.6339     -46.038158     -20245.105     -46.202354    
-         4   30.447598     -5.0072832      0.0076827791   0.11282886     0              0              0.12051164    -4.432979       12374.854      6652.5061      24658.364     -25.4576       -23.025707     -13137.295     -27.801932    
-         5   33.189086     -4.9523094      0.0086012541   0.015399005    0              0              0.024000259   -4.4336573      10023.674      11810.883      8754.5769      3140.658       0.25267021    -3546.6216     -6.83205      
-Loop time of 0.000214688 on 1 procs for 5 steps with 6 atoms
+        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
+        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
+        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
+        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
+        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
+        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
+        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
+        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
+        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
+       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
+Loop time of 0.0054238 on 1 procs for 100 steps with 6 atoms
 
-Performance: 2012.222 ns/day, 0.012 hours/ns, 23289.611 timesteps/s
-65.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 1592.978 ns/day, 0.015 hours/ns, 18437.244 timesteps/s
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 5.306e-06      4.54%
-  Hal     time: 6.681e-06      5.72%
-  Mpole   time: 1.6221e-05    13.88%
-  Induce  time: 5.6723e-05    48.54%
-  Polar   time: 3.1532e-05    26.98%
-  Total   time: 0.000116854 
+  Init    time: 0.000115142    2.36%
+  Hal     time: 0.000417554    8.56%
+  Mpole   time: 0.000572556   11.74%
+  Induce  time: 0.00241105    49.43%
+  Polar   time: 0.0013468     27.61%
+  Total   time: 0.00487742  
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00011888 | 0.00011888 | 0.00011888 |   0.0 | 55.37
-Bond    | 3.797e-06  | 3.797e-06  | 3.797e-06  |   0.0 |  1.77
+Pair    | 0.0049078  | 0.0049078  | 0.0049078  |   0.0 | 90.49
+Bond    | 8.5639e-05 | 8.5639e-05 | 8.5639e-05 |   0.0 |  1.58
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 7.24e-07   | 7.24e-07   | 7.24e-07   |   0.0 |  0.34
-Output  | 8.4738e-05 | 8.4738e-05 | 8.4738e-05 |   0.0 | 39.47
-Modify  | 1.53e-06   | 1.53e-06   | 1.53e-06   |   0.0 |  0.71
-Other   |            | 5.022e-06  |            |       |  2.34
+Comm    | 1.3462e-05 | 1.3462e-05 | 1.3462e-05 |   0.0 |  0.25
+Output  | 0.00032702 | 0.00032702 | 0.00032702 |   0.0 |  6.03
+Modify  | 4.1776e-05 | 4.1776e-05 | 4.1776e-05 |   0.0 |  0.77
+Other   |            | 4.812e-05  |            |       |  0.89
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4 b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.4
similarity index 55%
rename from examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
rename to examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.4
index 94901fdf24..24526ad8cf 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4
+++ b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.4
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # water dimer with AMOEBA or HIPPO
 
 units           real
@@ -41,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.004 seconds
+  read_data CPU = 0.009 seconds
 
 # force field
 
@@ -58,7 +56,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
+  special bonds CPU = 0.001 seconds
 
 # thermo output
 
@@ -69,16 +67,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
 AMOEBA force field settings
   hal: cut 10 taper 8 vscale 0 0 1 1
   multipole: cut 10 aewald 0 mscale 0 0 0.4 1
@@ -98,39 +92,44 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
   AMOEBA group count: 2
 Per MPI rank memory allocation (min/avg/max) = 48.35 | 48.48 | 48.62 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
-         1   3.4764991     -5.1500622      0.021865831    0.65347737     0              0              0.67534321    -4.4229051     -8987.9108     -37684.452      39410.243     -29356.236     -80.130511     -27322.706     -69.79235     
-         2   12.286735     -5.1147506      0.014370337    0.49051077     0              0              0.50488111    -4.4267474     -865.99299     -23430.467      38420.372     -19944.197     -66.155435     -24835.896     -60.583907    
-         3   22.599529     -5.0641035      0.0093422156   0.28736734     0              0              0.29670956    -4.4305695      7832.024      -6436.638       34275.274     -8676.6339     -46.038158     -20245.105     -46.202354    
-         4   30.447598     -5.0072832      0.0076827791   0.11282886     0              0              0.12051164    -4.432979       12374.854      6652.5061      24658.364     -25.4576       -23.025707     -13137.295     -27.801932    
-         5   33.189086     -4.9523094      0.0086012541   0.015399005    0              0              0.024000259   -4.4336573      10023.674      11810.883      8754.5769      3140.658       0.25267021    -3546.6216     -6.83205      
-Loop time of 0.000598353 on 4 procs for 5 steps with 6 atoms
+        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
+        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
+        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
+        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
+        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
+        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
+        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
+        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
+        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
+       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
+Loop time of 0.0160572 on 4 procs for 100 steps with 6 atoms
 
-Performance: 721.982 ns/day, 0.033 hours/ns, 8356.278 timesteps/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 538.077 ns/day, 0.045 hours/ns, 6227.743 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 1.3678e-05     3.81%
-  Hal     time: 3.5045e-06     0.97%
-  Mpole   time: 2.3748e-05     6.61%
-  Induce  time: 0.000284514   79.15%
-  Polar   time: 3.3521e-05     9.33%
-  Total   time: 0.000359445 
+  Init    time: 0.000593411    4.20%
+  Hal     time: 0.000115521    0.82%
+  Mpole   time: 0.000734892    5.20%
+  Induce  time: 0.0115567     81.83%
+  Polar   time: 0.00110812     7.85%
+  Total   time: 0.0141227   
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00035282 | 0.00038565 | 0.00040584 |   0.0 | 64.45
-Bond    | 1.637e-06  | 3.2485e-06 | 4.816e-06  |   0.0 |  0.54
+Pair    | 0.013932   | 0.014334   | 0.014559   |   0.2 | 89.27
+Bond    | 1.1551e-05 | 4.3997e-05 | 8.2514e-05 |   0.0 |  0.27
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.4157e-05 | 3.2696e-05 | 5.1431e-05 |   0.0 |  5.46
-Output  | 0.00014589 | 0.0001627  | 0.00018978 |   0.0 | 27.19
-Modify  | 1.649e-06  | 2.0097e-06 | 2.209e-06  |   0.0 |  0.34
-Other   |            | 1.205e-05  |            |       |  2.01
+Comm    | 0.00064766 | 0.00080925 | 0.0012349  |   0.0 |  5.04
+Output  | 0.00037674 | 0.00043125 | 0.0005388  |   0.0 |  2.69
+Modify  | 2.9613e-05 | 3.9056e-05 | 4.4592e-05 |   0.0 |  0.24
+Other   |            | 0.0003995  |            |       |  2.49
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1 b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.1
similarity index 55%
rename from examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
rename to examples/amoeba/log.7Jul22.water_dimer.hippo.g++.1
index dccb8dee21..8689c5963e 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1
+++ b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.1
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # water dimer with AMOEBA or HIPPO
 
 units           real
@@ -41,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.003 seconds
+  read_data CPU = 0.007 seconds
 
 # force field
 
@@ -69,16 +67,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
 HIPPO force field settings
   repulsion: cut 10 taper 8 rscale 0 0 1 1
   qxfer: cut 10 taper 8 mscale 0 0 0.4 1
@@ -100,41 +94,46 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
   HIPPO group count: 2
 Per MPI rank memory allocation (min/avg/max) = 47.9 | 47.9 | 47.9 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
-         1   2.8239917     -5.0023563      0.021919009    0.46718        0              0              0.48909901    -4.4711684     -8777.4654     -33285.75       30332.24      -23920.463     -67.159404     -23940.605     -56.913519    
-         2   9.9359188     -4.9806071      0.014704278    0.34344685     0              0              0.35815113    -4.4743705     -1094.2989     -20777.766      32507.918     -16918.53      -57.217298     -21702.479     -51.827962    
-         3   18.15288      -4.9496234      0.010334146    0.19125791     0              0              0.20159205    -4.47748        7115.3453     -5853.149       32274.916     -8557.0355     -41.982111     -17374.865     -42.455978    
-         4   24.248994     -4.9153331      0.0093063079   0.065238074    0              0              0.074544382   -4.4793805      11356.801      5716.9586      25838.412     -2135.3667     -22.820662     -10495.224     -28.045156    
-         5   26.136423     -4.8829114      0.0095061937   0.0039834608   0              0              0.013489654   -4.4798832      9044.3732      10498.874      11345.536      276.34491     -1.1467483     -1185.8556     -8.820154     
-Loop time of 0.000210439 on 1 procs for 5 steps with 6 atoms
+        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
+        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
+        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
+        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
+        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
+        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
+        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
+        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
+        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
+       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
+Loop time of 0.00549002 on 1 procs for 100 steps with 6 atoms
 
-Performance: 2052.851 ns/day, 0.012 hours/ns, 23759.854 timesteps/s
-98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 1573.763 ns/day, 0.015 hours/ns, 18214.853 timesteps/s
+98.3% CPU use with 1 MPI tasks x no OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 5.006e-06      4.58%
-  Repulse time: 1.3587e-05    12.42%
-  Disp    time: 5.471e-06      5.00%
-  Mpole   time: 2.1321e-05    19.49%
-  Induce  time: 3.7665e-05    34.43%
-  Polar   time: 2.3919e-05    21.87%
-  Qxfer   time: 2.295e-06      2.10%
-  Total   time: 0.000109391 
+  Init    time: 0.000118122    2.43%
+  Repulse time: 0.000596081   12.26%
+  Disp    time: 0.000298407    6.14%
+  Mpole   time: 0.000966546   19.89%
+  Induce  time: 0.00167417    34.45%
+  Polar   time: 0.00105479    21.70%
+  Qxfer   time: 0.000147142    3.03%
+  Total   time: 0.00486031  
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00011125 | 0.00011125 | 0.00011125 |   0.0 | 52.86
-Bond    | 3.062e-06  | 3.062e-06  | 3.062e-06  |   0.0 |  1.46
+Pair    | 0.0048915  | 0.0048915  | 0.0048915  |   0.0 | 89.10
+Bond    | 7.8835e-05 | 7.8835e-05 | 7.8835e-05 |   0.0 |  1.44
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 6.3e-07    | 6.3e-07    | 6.3e-07    |   0.0 |  0.30
-Output  | 8.8087e-05 | 8.8087e-05 | 8.8087e-05 |   0.0 | 41.86
-Modify  | 1.664e-06  | 1.664e-06  | 1.664e-06  |   0.0 |  0.79
-Other   |            | 5.749e-06  |            |       |  2.73
+Comm    | 1.3993e-05 | 1.3993e-05 | 1.3993e-05 |   0.0 |  0.25
+Output  | 0.00039472 | 0.00039472 | 0.00039472 |   0.0 |  7.19
+Modify  | 4.5208e-05 | 4.5208e-05 | 4.5208e-05 |   0.0 |  0.82
+Other   |            | 6.581e-05  |            |       |  1.20
 
 Nlocal:              6 ave           6 max           6 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4 b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.4
similarity index 55%
rename from examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
rename to examples/amoeba/log.7Jul22.water_dimer.hippo.g++.4
index 3758759b7a..21daef15a9 100644
--- a/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4
+++ b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.4
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # water dimer with AMOEBA or HIPPO
 
 units           real
@@ -41,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.004 seconds
+  read_data CPU = 0.007 seconds
 
 # force field
 
@@ -69,16 +67,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
 HIPPO force field settings
   repulsion: cut 10 taper 8 rscale 0 0 1 1
   qxfer: cut 10 taper 8 mscale 0 0 0.4 1
@@ -100,41 +94,46 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
   HIPPO group count: 2
 Per MPI rank memory allocation (min/avg/max) = 47.91 | 48.04 | 48.18 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
-         1   2.8239917     -5.0023563      0.021919009    0.46718        0              0              0.48909901    -4.4711684     -8777.4654     -33285.75       30332.24      -23920.463     -67.159404     -23940.605     -56.913519    
-         2   9.9359188     -4.9806071      0.014704278    0.34344685     0              0              0.35815113    -4.4743705     -1094.2989     -20777.766      32507.918     -16918.53      -57.217298     -21702.479     -51.827962    
-         3   18.15288      -4.9496234      0.010334146    0.19125791     0              0              0.20159205    -4.47748        7115.3453     -5853.149       32274.916     -8557.0355     -41.982111     -17374.865     -42.455978    
-         4   24.248994     -4.9153331      0.0093063079   0.065238074    0              0              0.074544382   -4.4793805      11356.801      5716.9586      25838.412     -2135.3667     -22.820662     -10495.224     -28.045156    
-         5   26.136423     -4.8829114      0.0095061937   0.0039834608   0              0              0.013489654   -4.4798832      9044.3732      10498.874      11345.536      276.34491     -1.1467483     -1185.8556     -8.820154     
-Loop time of 0.000488464 on 4 procs for 5 steps with 6 atoms
+        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
+        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
+        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
+        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
+        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
+        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
+        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
+        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
+        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
+       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
+Loop time of 0.0111155 on 4 procs for 100 steps with 6 atoms
 
-Performance: 884.405 ns/day, 0.027 hours/ns, 10236.169 timesteps/s
-70.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 777.294 ns/day, 0.031 hours/ns, 8996.461 timesteps/s
+98.1% CPU use with 4 MPI tasks x no OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 1.2924e-05     4.50%
-  Repulse time: 2.01283e-05    7.01%
-  Disp    time: 3.04475e-06    1.06%
-  Mpole   time: 3.51807e-05   12.25%
-  Induce  time: 0.000183034   63.71%
-  Polar   time: 3.13832e-05   10.92%
-  Qxfer   time: 1.44475e-06    0.50%
-  Total   time: 0.000287298 
+  Init    time: 0.000522591    5.56%
+  Repulse time: 0.000518986    5.52%
+  Disp    time: 7.85217e-05    0.84%
+  Mpole   time: 0.000799739    8.51%
+  Induce  time: 0.00666551    70.95%
+  Polar   time: 0.000761531    8.11%
+  Qxfer   time: 4.34115e-05    0.46%
+  Total   time: 0.00939447  
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00028193 | 0.00030553 | 0.00032173 |   0.0 | 62.55
-Bond    | 1.317e-06  | 2.7712e-06 | 4.847e-06  |   0.0 |  0.57
+Pair    | 0.0093886  | 0.0095904  | 0.009719   |   0.1 | 86.28
+Bond    | 1.1102e-05 | 3.5048e-05 | 6.4101e-05 |   0.0 |  0.32
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.3015e-05 | 3.0698e-05 | 4.1342e-05 |   0.0 |  6.28
-Output  | 0.00012315 | 0.00013964 | 0.00015356 |   0.0 | 28.59
-Modify  | 1.445e-06  | 1.881e-06  | 2.366e-06  |   0.0 |  0.39
-Other   |            | 7.949e-06  |            |       |  1.63
+Comm    | 0.00058179 | 0.0007073  | 0.00089017 |   0.0 |  6.36
+Output  | 0.00033655 | 0.00038862 | 0.00047709 |   0.0 |  3.50
+Modify  | 2.5893e-05 | 3.3791e-05 | 3.9341e-05 |   0.0 |  0.30
+Other   |            | 0.0003603  |            |       |  3.24
 
 Nlocal:            1.5 ave           3 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1 b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.1
similarity index 55%
rename from examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
rename to examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.1
index 03224a076e..6e197a02fc 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1
+++ b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.1
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # water hexamer with AMOEBA or HIPPO
 
 units           real
@@ -41,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.003 seconds
+  read_data CPU = 0.007 seconds
 
 # force field
 
@@ -69,16 +67,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
 AMOEBA force field settings
   hal: cut 10 taper 8 vscale 0 0 1 1
   multipole: cut 10 aewald 0 mscale 0 0 0.4 1
@@ -102,34 +96,39 @@ Neighbor list info ...
 Per MPI rank memory allocation (min/avg/max) = 48.28 | 48.28 | 48.28 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
-         1   5.318656      -48.202382      1.5369859      2.1322394      0              0              3.6692253     -44.26364      -20236.446     -20385.617     -23104.961     -17727.152      417.52781      2728.2976      3750.7708    
-         2   14.415671     -47.491537      0.6389772      1.8136212      0              0              2.4525984     -44.308442     -4127.4968      1051.8436     -10980.156     -3832.1256     -2285.3376      2991.8274      2945.888     
-         3   15.996484     -46.59119       0.087228651    1.3862662      0              0              1.4734948     -44.307093      15705.166      28374.161      4124.662       13087.621     -6242.1769      3159.6508      1787.4159    
-         4   10.888785     -45.839064      0.062461924    0.96598997     0              0              1.0284519     -44.258837      30226.38       48920.372      15666.108      25051.837     -9443.9251      2603.8275      435.5257     
-         5   10.58575      -45.503287      0.071817565    0.64254674     0              0              0.71436431    -44.252503      31899.04       51066.283      18170.57       25448.409     -9478.6752      638.72265     -1011.7679    
-Loop time of 0.00100127 on 1 procs for 5 steps with 18 atoms
+        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
+        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
+        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
+        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
+        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
+        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
+        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
+        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
+        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
+       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
+Loop time of 0.0422729 on 1 procs for 100 steps with 18 atoms
 
-Performance: 431.450 ns/day, 0.056 hours/ns, 4993.633 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 204.386 ns/day, 0.117 hours/ns, 2365.584 timesteps/s
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 1.2944e-05     1.45%
-  Hal     time: 6.4578e-05     7.21%
-  Mpole   time: 0.000124703   13.93%
-  Induce  time: 0.000435232   48.60%
-  Polar   time: 0.000257613   28.77%
-  Total   time: 0.000895454 
+  Init    time: 0.000326361    0.79%
+  Hal     time: 0.00514709    12.41%
+  Mpole   time: 0.00443325    10.69%
+  Induce  time: 0.0203454     49.05%
+  Polar   time: 0.0112122     27.03%
+  Total   time: 0.0414795   
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00089735 | 0.00089735 | 0.00089735 |   0.0 | 89.62
-Bond    | 6.783e-06  | 6.783e-06  | 6.783e-06  |   0.0 |  0.68
+Pair    | 0.041518   | 0.041518   | 0.041518   |   0.0 | 98.21
+Bond    | 0.00021732 | 0.00021732 | 0.00021732 |   0.0 |  0.51
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 6.36e-07   | 6.36e-07   | 6.36e-07   |   0.0 |  0.06
-Output  | 8.9119e-05 | 8.9119e-05 | 8.9119e-05 |   0.0 |  8.90
-Modify  | 2.385e-06  | 2.385e-06  | 2.385e-06  |   0.0 |  0.24
-Other   |            | 4.998e-06  |            |       |  0.50
+Comm    | 1.4363e-05 | 1.4363e-05 | 1.4363e-05 |   0.0 |  0.03
+Output  | 0.00037904 | 0.00037904 | 0.00037904 |   0.0 |  0.90
+Modify  | 7.8692e-05 | 7.8692e-05 | 7.8692e-05 |   0.0 |  0.19
+Other   |            | 6.519e-05  |            |       |  0.15
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4 b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.4
similarity index 55%
rename from examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
rename to examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.4
index 1f5aff9134..0c3ad2a657 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4
+++ b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.4
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # water hexamer with AMOEBA or HIPPO
 
 units           real
@@ -41,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.004 seconds
+  read_data CPU = 0.008 seconds
 
 # force field
 
@@ -69,16 +67,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
 AMOEBA force field settings
   hal: cut 10 taper 8 vscale 0 0 1 1
   multipole: cut 10 aewald 0 mscale 0 0 0.4 1
@@ -98,39 +92,44 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
   AMOEBA group count: 6
 Per MPI rank memory allocation (min/avg/max) = 48.3 | 48.3 | 48.3 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
-         1   5.318656      -48.202382      1.5369859      2.1322394      0              0              3.6692253     -44.26364      -20236.446     -20385.617     -23104.961     -17727.152      417.52781      2728.2976      3750.7708    
-         2   14.415671     -47.491537      0.6389772      1.8136212      0              0              2.4525984     -44.308442     -4127.4968      1051.8436     -10980.156     -3832.1256     -2285.3376      2991.8274      2945.888     
-         3   15.996484     -46.59119       0.087228651    1.3862662      0              0              1.4734948     -44.307093      15705.166      28374.161      4124.662       13087.621     -6242.1769      3159.6508      1787.4159    
-         4   10.888785     -45.839064      0.062461924    0.96598997     0              0              1.0284519     -44.258837      30226.38       48920.372      15666.108      25051.837     -9443.9251      2603.8275      435.5257     
-         5   10.58575      -45.503287      0.071817565    0.64254674     0              0              0.71436431    -44.252503      31899.04       51066.283      18170.57       25448.409     -9478.6752      638.72265     -1011.7679    
-Loop time of 0.00124102 on 4 procs for 5 steps with 18 atoms
+        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
+        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
+        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
+        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
+        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
+        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
+        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
+        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
+        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
+       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
+Loop time of 0.0414203 on 4 procs for 100 steps with 18 atoms
 
-Performance: 348.100 ns/day, 0.069 hours/ns, 4028.938 timesteps/s
-99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 208.593 ns/day, 0.115 hours/ns, 2414.273 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
 
 AMOEBA timing breakdown:
-  Init    time: 1.93587e-05    1.89%
-  Hal     time: 2.20198e-05    2.15%
-  Mpole   time: 0.0001019      9.94%
-  Induce  time: 0.000717017   69.95%
-  Polar   time: 0.000164237   16.02%
-  Total   time: 0.00102505  
+  Init    time: 0.000755971    1.92%
+  Hal     time: 0.00126807     3.22%
+  Mpole   time: 0.00372714     9.45%
+  Induce  time: 0.0278954     70.76%
+  Polar   time: 0.00576419    14.62%
+  Total   time: 0.0394242   
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0010331  | 0.0010362  | 0.0010375  |   0.0 | 83.50
-Bond    | 3.723e-06  | 5.0355e-06 | 5.6e-06    |   0.0 |  0.41
+Pair    | 0.039586   | 0.039644   | 0.039746   |   0.0 | 95.71
+Bond    | 6.0994e-05 | 8.2233e-05 | 9.988e-05  |   0.0 |  0.20
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.7872e-05 | 4.1093e-05 | 6.4155e-05 |   0.0 |  3.31
-Output  | 0.00012756 | 0.00014764 | 0.00016933 |   0.0 | 11.90
-Modify  | 1.808e-06  | 2.4647e-06 | 2.74e-06   |   0.0 |  0.20
-Other   |            | 8.565e-06  |            |       |  0.69
+Comm    | 0.00069921 | 0.00087777 | 0.001002   |   0.0 |  2.12
+Output  | 0.00035764 | 0.00040122 | 0.00052238 |   0.0 |  0.97
+Modify  | 4.6185e-05 | 5.6938e-05 | 6.2738e-05 |   0.0 |  0.14
+Other   |            | 0.0003586  |            |       |  0.87
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1 b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.1
similarity index 55%
rename from examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
rename to examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.1
index e6a765c0e8..fc6704c681 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1
+++ b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.1
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # water hexamer with AMOEBA or HIPPO
 
 units           real
@@ -41,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.003 seconds
+  read_data CPU = 0.007 seconds
 
 # force field
 
@@ -69,16 +67,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
 HIPPO force field settings
   repulsion: cut 10 taper 8 rscale 0 0 1 1
   qxfer: cut 10 taper 8 mscale 0 0 0.4 1
@@ -104,36 +98,41 @@ Neighbor list info ...
 Per MPI rank memory allocation (min/avg/max) = 47.84 | 47.84 | 47.84 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
-         1   7.1819351     -47.135822      1.4553325      1.5620463      0              0              3.0173788     -43.754508     -26763.923     -32046.377     -25919.73      -23012.16       1848.028       3578.5744      5396.0234    
-         2   18.776762     -46.526843      0.46636815     1.2906982      0              0              1.7570664     -43.818287     -6352.6601     -4602.4631     -11460.465     -4789.8629     -1296.5558      3625.7641      4391.7607    
-         3   19.013509     -45.750445      0.043880608    0.9336078      0              0              0.97748841    -43.809471      18351.549      29896.314      6275.5012      17065.39      -6055.8639      3664.6024      3015.6633    
-         4   11.017518     -45.12347       0.24124811     0.58878104     0              0              0.83002915    -43.735142      35358.63       54252.632      19050.919      31719.21      -9822.7607      3160.7845      1520.1368    
-         5   12.143149     -44.904245      0.22320916     0.3270434      0              0              0.55025256    -43.738653      35160.919      53395.572      20272.979      30653.482     -9511.0241      1392.4959      35.692826    
-Loop time of 0.000984386 on 1 procs for 5 steps with 18 atoms
+        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
+        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
+        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
+        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
+        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
+        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
+        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
+        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
+        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
+       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
+Loop time of 0.0380494 on 1 procs for 100 steps with 18 atoms
 
-Performance: 438.852 ns/day, 0.055 hours/ns, 5079.308 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 227.073 ns/day, 0.106 hours/ns, 2628.163 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 1.2669e-05     1.45%
-  Repulse time: 0.000132325   15.15%
-  Disp    time: 4.2534e-05     4.87%
-  Mpole   time: 0.000177341   20.30%
-  Induce  time: 0.000303723   34.77%
-  Polar   time: 0.000179318   20.53%
-  Qxfer   time: 2.5413e-05     2.91%
-  Total   time: 0.000873466 
+  Init    time: 0.000298991    0.80%
+  Repulse time: 0.00610364    16.36%
+  Disp    time: 0.00215934     5.79%
+  Mpole   time: 0.00717983    19.24%
+  Induce  time: 0.0128706     34.49%
+  Polar   time: 0.00726207    19.46%
+  Qxfer   time: 0.00143879     3.86%
+  Total   time: 0.0373178   
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.00087559 | 0.00087559 | 0.00087559 |   0.0 | 88.95
-Bond    | 6.455e-06  | 6.455e-06  | 6.455e-06  |   0.0 |  0.66
+Pair    | 0.037354   | 0.037354   | 0.037354   |   0.0 | 98.17
+Bond    | 0.0001712  | 0.0001712  | 0.0001712  |   0.0 |  0.45
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 7.87e-07   | 7.87e-07   | 7.87e-07   |   0.0 |  0.08
-Output  | 9.3142e-05 | 9.3142e-05 | 9.3142e-05 |   0.0 |  9.46
-Modify  | 2.351e-06  | 2.351e-06  | 2.351e-06  |   0.0 |  0.24
-Other   |            | 6.065e-06  |            |       |  0.62
+Comm    | 1.5977e-05 | 1.5977e-05 | 1.5977e-05 |   0.0 |  0.04
+Output  | 0.00036487 | 0.00036487 | 0.00036487 |   0.0 |  0.96
+Modify  | 6.9428e-05 | 6.9428e-05 | 6.9428e-05 |   0.0 |  0.18
+Other   |            | 7.438e-05  |            |       |  0.20
 
 Nlocal:             18 ave          18 max          18 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4 b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.4
similarity index 55%
rename from examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
rename to examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.4
index 02d9b0f6f2..99730d3da4 100644
--- a/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4
+++ b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.4
@@ -1,6 +1,4 @@
 LAMMPS (23 Jun 2022)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
 # water hexamer with AMOEBA or HIPPO
 
 units           real
@@ -41,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.004 seconds
+  read_data CPU = 0.008 seconds
 
 # force field
 
@@ -58,7 +56,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-4 neighbors
      2 = max # of 1-5 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
+  special bonds CPU = 0.001 seconds
 
 # thermo output
 
@@ -69,16 +67,12 @@ thermo_style    custom step temp epair ebond eangle edihed eimp
 #dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
 #dump_modify     1 sort id
 
-# zero step run
-
-#run             0
-
 # dynamics
 
 fix             1 all nve
 
-thermo          1
-run             5
+thermo          10
+run             100
 HIPPO force field settings
   repulsion: cut 10 taper 8 rscale 0 0 1 1
   qxfer: cut 10 taper 8 mscale 0 0 0.4 1
@@ -100,41 +94,46 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
-WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
   HIPPO group count: 6
 Per MPI rank memory allocation (min/avg/max) = 47.86 | 47.86 | 47.86 Mbytes
    Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
          0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
-         1   7.1819351     -47.135822      1.4553325      1.5620463      0              0              3.0173788     -43.754508     -26763.923     -32046.377     -25919.73      -23012.16       1848.028       3578.5744      5396.0234    
-         2   18.776762     -46.526843      0.46636815     1.2906982      0              0              1.7570664     -43.818287     -6352.6601     -4602.4631     -11460.465     -4789.8629     -1296.5558      3625.7641      4391.7607    
-         3   19.013509     -45.750445      0.043880608    0.9336078      0              0              0.97748841    -43.809471      18351.549      29896.314      6275.5012      17065.39      -6055.8639      3664.6024      3015.6633    
-         4   11.017518     -45.12347       0.24124811     0.58878104     0              0              0.83002915    -43.735142      35358.63       54252.632      19050.919      31719.21      -9822.7607      3160.7845      1520.1368    
-         5   12.143149     -44.904245      0.22320916     0.3270434      0              0              0.55025256    -43.738653      35160.919      53395.572      20272.979      30653.482     -9511.0241      1392.4959      35.692826    
-Loop time of 0.00126451 on 4 procs for 5 steps with 18 atoms
+        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
+        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
+        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
+        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
+        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
+        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
+        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
+        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
+        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
+       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
+Loop time of 0.0319956 on 4 procs for 100 steps with 18 atoms
 
-Performance: 341.634 ns/day, 0.070 hours/ns, 3954.096 timesteps/s
-92.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 270.038 ns/day, 0.089 hours/ns, 3125.434 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
 
 HIPPO timing breakdown:
-  Init    time: 1.75712e-05    1.72%
-  Repulse time: 0.000116156   11.39%
-  Disp    time: 1.69788e-05    1.66%
-  Mpole   time: 0.000178714   17.52%
-  Induce  time: 0.000515806   50.57%
-  Polar   time: 0.0001659     16.27%
-  Qxfer   time: 8.64975e-06    0.85%
-  Total   time: 0.00101993  
+  Init    time: 0.000692588    2.32%
+  Repulse time: 0.00294464     9.88%
+  Disp    time: 0.000526361    1.77%
+  Mpole   time: 0.00377225    12.66%
+  Induce  time: 0.0178884     60.04%
+  Polar   time: 0.00361349    12.13%
+  Qxfer   time: 0.000349507    1.17%
+  Total   time: 0.0297917   
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0010223  | 0.0010316  | 0.001045   |   0.0 | 81.58
-Bond    | 3.062e-06  | 4.3805e-06 | 5.123e-06  |   0.0 |  0.35
+Pair    | 0.029692   | 0.029996   | 0.030382   |   0.2 | 93.75
+Bond    | 5.5693e-05 | 6.9151e-05 | 8.2812e-05 |   0.0 |  0.22
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.4853e-05 | 6.5245e-05 | 9.2753e-05 |   0.0 |  5.16
-Output  | 0.0001294  | 0.00014959 | 0.00018927 |   0.0 | 11.83
-Modify  | 1.595e-06  | 2.2495e-06 | 2.798e-06  |   0.0 |  0.18
-Other   |            | 1.145e-05  |            |       |  0.91
+Comm    | 0.00066534 | 0.0011191  | 0.0014774  |   1.0 |  3.50
+Output  | 0.00036537 | 0.00040732 | 0.00052168 |   0.0 |  1.27
+Modify  | 4.6407e-05 | 5.1041e-05 | 5.4068e-05 |   0.0 |  0.16
+Other   |            | 0.0003526  |            |       |  1.10
 
 Nlocal:            4.5 ave           6 max           3 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 12baf440e1..3723050326 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -388,7 +388,8 @@ void PairAmoeba::induce()
     // NOTE: could make this an error
 
     if (iter >= maxiter || eps > epsold)
-      if (comm->me == 0) error->warning(FLERR,"AMOEBA induced dipoles did not converge");
+      if (comm->me == 0) 
+        error->warning(FLERR,"AMOEBA induced dipoles did not converge");
   }
 
   // update the lists of previous induced dipole values
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index c96f7f305c..b01b9f11b6 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -74,7 +74,7 @@ void PairAmoeba::kmpole()
 
     // create a sorted version of bond/angle neighs from special[][]
     // NOTE: this is to try and do it identically to Tinker
-    //   b/c I think in Tinker, atom order matters as to which case is seen fist
+    //   b/c I think in Tinker, which case is seen first can depend on atom order
 
     for (j = 0; j < nspecial[i][0]; j++)
       bondneigh[j] = special[i][j];
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
index 0996a37cfd..711ac7e05d 100644
--- a/src/AMOEBA/fix_amoeba_bitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -778,7 +778,7 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
     memory->create(tty[itype],ny,"bitorsion:tty");
     memory->create(tbf[itype],nx*ny,"bitorsion:tbf");
 
-    // NOTE: should read this chunk of lines with utils in single read
+    // NOTE: could read this chunk of lines with utils in single read?
 
     if (me == 0) {
       for (int iy = 0; iy < ny; iy++) {
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 4dd8ba16be..be5f9c73df 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -552,11 +552,14 @@ void PairAmoeba::allocate()
 
 /* ----------------------------------------------------------------------
    global settings
+   NOTE: these undocumented args are only for debugging
 ------------------------------------------------------------------------- */
 
 void PairAmoeba::settings(int narg, char **arg)
 {
   // turn on all FF components by default
+  // first 4 lines are non-bonded terms
+  // last 2 lines are bonded terms
 
   hal_flag = repulse_flag = qxfer_flag = 1;
   disp_rspace_flag = disp_kspace_flag = 1;
@@ -616,6 +619,12 @@ void PairAmoeba::settings(int narg, char **arg)
     else if (strcmp(arg[iarg],"bitorsion") == 0) bitorsion_flag = newvalue;
     else error->all(FLERR,"Illegal pair_style command");
   }
+
+  // cannot disable bond and dihedral terms b/c those classes not in AMOEBA pkg
+
+  if ((bond_flag == 0 || dihedral_flag == 0) && comm->me == 0)
+    error->warning(FLERR,"Cannot disable AMOEBA bonds or dihedrals - "
+                   "use bond_style or dihedral_style none instead");
 }
 
 /* ----------------------------------------------------------------------
@@ -1757,7 +1766,7 @@ void PairAmoeba::precond_neigh()
   //   rather all interactions in the precond neigh list are
   //   used every step until the neighbor list is rebuilt,
   //   this means the cutoff distance is not exactly enforced,
-  //   on a later step atoms outside may contribute, atoms inside may not
+  //   on later steps atoms outside may contribute, atoms inside may not
 
   choose(USOLV);
 
@@ -2067,6 +2076,7 @@ void *PairAmoeba::extract(const char *str, int &dim)
   if (strcmp(str,"opbend_quartic") == 0) return (void *) &opbend_quartic;
   if (strcmp(str,"opbend_pentic") == 0) return (void *) &opbend_pentic;
   if (strcmp(str,"opbend_sextic") == 0) return (void *) &opbend_sextic;
+
   return nullptr;
 }
 
diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp
index 79d1484768..8aec47c394 100644
--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@@ -53,8 +53,6 @@ BondClass2::~BondClass2()
 
 void BondClass2::compute(int eflag, int vflag)
 {
-  if (disable) return;
-
   int i1,i2,n,type;
   double delx,dely,delz,ebond,fbond;
   double rsq,r,dr,dr2,dr3,dr4,de_bond;
@@ -157,24 +155,6 @@ void BondClass2::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients");
 }
 
-/* ---------------------------------------------------------------------- */
-
-void BondClass2::init_style()
-{
-  // check if PairAmoeba or PairHippo disabled bond terms
-
-  Pair *pair = NULL;
-  pair = force->pair_match("amoeba",1,0);
-  if (!pair) pair = force->pair_match("hippo",1,0);
-
-  if (!pair) disable = 0;
-  else {
-    int tmp;
-    int flag = *((int *) pair->extract("bond_flag",tmp));
-    disable = flag ? 0 : 1;
-  }
-}
-
 /* ----------------------------------------------------------------------
    return an equilbrium bond length
 ------------------------------------------------------------------------- */
diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h
index 799ac8ca5f..1ca65a8628 100644
--- a/src/CLASS2/bond_class2.h
+++ b/src/CLASS2/bond_class2.h
@@ -30,7 +30,6 @@ class BondClass2 : public Bond {
   ~BondClass2() override;
   void compute(int, int) override;
   void coeff(int, char **) override;
-  void init_style() override;
   double equilibrium_distance(int) override;
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
@@ -40,7 +39,6 @@ class BondClass2 : public Bond {
 
  protected:
   double *r0, *k2, *k3, *k4;
-  int disable;
 
   void allocate();
 };
diff --git a/src/EXTRA-MOLECULE/dihedral_fourier.cpp b/src/EXTRA-MOLECULE/dihedral_fourier.cpp
index 625a9b8e31..666b5e91a1 100644
--- a/src/EXTRA-MOLECULE/dihedral_fourier.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_fourier.cpp
@@ -69,8 +69,6 @@ DihedralFourier::~DihedralFourier()
 
 void DihedralFourier::compute(int eflag, int vflag)
 {
-  if (disable) return;
-
   int i1,i2,i3,i4,i,j,m,n,type;
   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
   double edihedral,f1[3],f2[3],f3[3],f4[3];
@@ -328,24 +326,6 @@ void DihedralFourier::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients");
 }
 
-/* ---------------------------------------------------------------------- */
-
-void DihedralFourier::init_style()
-{
-  // check if PairAmoeba or PairHippo disabled dihedral terms
-
-  Pair *pair = NULL;
-  pair = force->pair_match("amoeba",1,0);
-  if (!pair) pair = force->pair_match("hippo",1,0);
-
-  if (!pair) disable = 0;
-  else {
-    int tmp;
-    int flag = *((int *) pair->extract("dihedral_flag",tmp));
-    disable = flag ? 0 : 1;
-  }
-}
-
 /* ----------------------------------------------------------------------
    proc 0 writes out coeffs to restart file
 ------------------------------------------------------------------------- */
diff --git a/src/EXTRA-MOLECULE/dihedral_fourier.h b/src/EXTRA-MOLECULE/dihedral_fourier.h
index 660e5083aa..18116af25c 100644
--- a/src/EXTRA-MOLECULE/dihedral_fourier.h
+++ b/src/EXTRA-MOLECULE/dihedral_fourier.h
@@ -30,7 +30,6 @@ class DihedralFourier : public Dihedral {
   ~DihedralFourier() override;
   void compute(int, int) override;
   void coeff(int, char **) override;
-  void init_style() override;
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
   void write_data(FILE *) override;
@@ -40,7 +39,6 @@ class DihedralFourier : public Dihedral {
   int **multiplicity;
   int *nterms;
   int implicit, weightflag;
-  int disable;
 
   void allocate();
 };

From b2b0704648403fe31203d85db883fd87ee632231 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 7 Jul 2022 15:01:55 -0600
Subject: [PATCH 545/585] new log files

---
 examples/amoeba/log.7Jul22.ubiquitin.g++.1    | 163 ++++++++++++++++++
 examples/amoeba/log.7Jul22.ubiquitin.g++.4    | 163 ++++++++++++++++++
 .../amoeba/log.7Jul22.water_box.amoeba.g++.1  | 146 ++++++++++++++++
 .../amoeba/log.7Jul22.water_box.amoeba.g++.4  | 146 ++++++++++++++++
 .../amoeba/log.7Jul22.water_box.hippo.g++.1   | 150 ++++++++++++++++
 .../amoeba/log.7Jul22.water_box.hippo.g++.4   | 150 ++++++++++++++++
 .../log.7Jul22.water_dimer.amoeba.g++.1       | 147 ++++++++++++++++
 .../log.7Jul22.water_dimer.amoeba.g++.4       | 147 ++++++++++++++++
 .../amoeba/log.7Jul22.water_dimer.hippo.g++.1 | 151 ++++++++++++++++
 .../amoeba/log.7Jul22.water_dimer.hippo.g++.4 | 151 ++++++++++++++++
 .../log.7Jul22.water_hexamer.amoeba.g++.1     | 146 ++++++++++++++++
 .../log.7Jul22.water_hexamer.amoeba.g++.4     | 147 ++++++++++++++++
 .../log.7Jul22.water_hexamer.hippo.g++.1      | 150 ++++++++++++++++
 .../log.7Jul22.water_hexamer.hippo.g++.4      | 151 ++++++++++++++++
 14 files changed, 2108 insertions(+)
 create mode 100644 examples/amoeba/log.7Jul22.ubiquitin.g++.1
 create mode 100644 examples/amoeba/log.7Jul22.ubiquitin.g++.4
 create mode 100644 examples/amoeba/log.7Jul22.water_box.amoeba.g++.1
 create mode 100644 examples/amoeba/log.7Jul22.water_box.amoeba.g++.4
 create mode 100644 examples/amoeba/log.7Jul22.water_box.hippo.g++.1
 create mode 100644 examples/amoeba/log.7Jul22.water_box.hippo.g++.4
 create mode 100644 examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.1
 create mode 100644 examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.4
 create mode 100644 examples/amoeba/log.7Jul22.water_dimer.hippo.g++.1
 create mode 100644 examples/amoeba/log.7Jul22.water_dimer.hippo.g++.4
 create mode 100644 examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.1
 create mode 100644 examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.4
 create mode 100644 examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.1
 create mode 100644 examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.4

diff --git a/examples/amoeba/log.7Jul22.ubiquitin.g++.1 b/examples/amoeba/log.7Jul22.ubiquitin.g++.1
new file mode 100644
index 0000000000..d10a114126
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.ubiquitin.g++.1
@@ -0,0 +1,163 @@
+LAMMPS (23 Jun 2022)
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+# read data file
+
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
+Reading data file ...
+  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9737 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  scanning impropers ...
+  3 = max impropers/atom
+  reading bonds ...
+  6908 bonds
+  reading angles ...
+  5094 angles
+  reading dihedrals ...
+  3297 dihedrals
+  reading impropers ...
+  651 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.004 seconds
+  read_data CPU = 0.091 seconds
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+Reading potential file amoeba_ubiquitin.prm with DATE: 2022-07-05
+Skipping section:   AMOEBA Protein Force Field Atom Classes  
+Skipping section:   Torsion-Torsion Parameters  
+Skipping section:   Biopolymer Atom Type Conversions  
+Reading potential file amoeba_ubiquitin.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    58 = max # of 1-5 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.007 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            10
+AMOEBA force field settings
+  hal: cut 12 taper 10.8 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 8 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 3196
+Per MPI rank memory allocation (min/avg/max) = 258.3 | 258.3 | 258.3 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
+         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
+         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
+         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
+         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
+         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
+         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
+         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
+         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
+         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
+        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
+Loop time of 24.2102 on 1 procs for 10 steps with 9737 atoms
+
+Performance: 0.036 ns/day, 672.507 hours/ns, 0.413 timesteps/s
+97.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0401664      0.17%
+  Hal     time: 7.62094       31.51%
+  Mpole   time: 2.44622       10.12%
+  Induce  time: 9.28925       38.41%
+  Polar   time: 4.78631       19.79%
+  Total   time: 24.1829     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 24.183     | 24.183     | 24.183     |   0.0 | 99.89
+Bond    | 0.016031   | 0.016031   | 0.016031   |   0.0 |  0.07
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.004396   | 0.004396   | 0.004396   |   0.0 |  0.02
+Output  | 0.0011692  | 0.0011692  | 0.0011692  |   0.0 |  0.00
+Modify  | 0.0044765  | 0.0044765  | 0.0044765  |   0.0 |  0.02
+Other   |            | 0.001194   |            |       |  0.00
+
+Nlocal:           9737 ave        9737 max        9737 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          31511 ave       31511 max       31511 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:     5.6393e+06 ave  5.6393e+06 max  5.6393e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 5639296
+Ave neighs/atom = 579.16155
+Ave special neighs/atom = 3.1364897
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:27
diff --git a/examples/amoeba/log.7Jul22.ubiquitin.g++.4 b/examples/amoeba/log.7Jul22.ubiquitin.g++.4
new file mode 100644
index 0000000000..50bbd6ce03
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.ubiquitin.g++.4
@@ -0,0 +1,163 @@
+LAMMPS (23 Jun 2022)
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+# read data file
+
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
+Reading data file ...
+  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  9737 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  scanning impropers ...
+  3 = max impropers/atom
+  reading bonds ...
+  6908 bonds
+  reading angles ...
+  5094 angles
+  reading dihedrals ...
+  3297 dihedrals
+  reading impropers ...
+  651 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.072 seconds
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+Reading potential file amoeba_ubiquitin.prm with DATE: 2022-07-05
+Skipping section:   AMOEBA Protein Force Field Atom Classes  
+Skipping section:   Torsion-Torsion Parameters  
+Skipping section:   Biopolymer Atom Type Conversions  
+Reading potential file amoeba_ubiquitin.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    58 = max # of 1-5 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            10
+AMOEBA force field settings
+  hal: cut 12 taper 10.8 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 8 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 3196
+Per MPI rank memory allocation (min/avg/max) = 144.2 | 144.7 | 145.4 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
+         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
+         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
+         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
+         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
+         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
+         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
+         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
+         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
+         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
+        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
+Loop time of 6.03244 on 4 procs for 10 steps with 9737 atoms
+
+Performance: 0.143 ns/day, 167.568 hours/ns, 1.658 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0192504      0.32%
+  Hal     time: 1.86975       31.05%
+  Mpole   time: 0.633256      10.52%
+  Induce  time: 2.26029       37.54%
+  Polar   time: 1.23884       20.57%
+  Total   time: 6.02139     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 6.0202     | 6.0215     | 6.0228     |   0.0 | 99.82
+Bond    | 0.0029895  | 0.0033805  | 0.0036579  |   0.4 |  0.06
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0044978  | 0.0059188  | 0.0070446  |   1.5 |  0.10
+Output  | 0.00055049 | 0.00062352 | 0.00079826 |   0.0 |  0.01
+Modify  | 0.00067451 | 0.00071394 | 0.00074612 |   0.0 |  0.01
+Other   |            | 0.0003294  |            |       |  0.01
+
+Nlocal:        2434.25 ave        2498 max        2390 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+Nghost:        16683.2 ave       16765 max       16568 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs:    1.40982e+06 ave 1.52088e+06 max 1.30717e+06 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+
+Total # of neighbors = 5639296
+Ave neighs/atom = 579.16155
+Ave special neighs/atom = 3.1364897
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:07
diff --git a/examples/amoeba/log.7Jul22.water_box.amoeba.g++.1 b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.1
new file mode 100644
index 0000000000..f0b1ed83e5
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.1
@@ -0,0 +1,146 @@
+LAMMPS (23 Jun 2022)
+# replicate water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.010 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water_box.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 7 taper 6 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 216
+Per MPI rank memory allocation (min/avg/max) = 56.94 | 56.94 | 56.94 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2172.0637      166.82637      83.732524      0              0              250.5589      -1921.5048     -6181.4178     -4772.1682     -6954.8414     -6817.2437     -272.19967      3173.3481      2229.9454    
+        10   105.50186     -2373.7036      136.67877      106.86833      0              0              243.5471      -1926.6873     -8440.8076     -10450.396     -9513.7369     -9664.6007     -301.7395       322.28511      1917.0314    
+        20   143.89822     -2358.363       70.950306      76.775658      0              0              147.72596     -1933.1172     -7370.2083     -7728.5515     -11580.39      -8675.2341     -806.78779      780.67516      2096.34      
+        30   157.22465     -2375.4739      50.393531      87.108003      0              0              137.50153     -1934.7514     -4449.577      -6946.7795     -7865.2165     -4954.2358     -417.69587     -1004.2877     -36.388669    
+        40   150.92481     -2354.1892      78.482464      53.798462      0              0              132.28093     -1930.8371      353.42948     -939.14353     -4636.5062      475.58057     -1073.8523     -1583.9471     -574.21807    
+        50   153.0181      -2388.7322      100.20232      65.813823      0              0              166.01614     -1927.6078      3975.1981      1368.1361      425.64533      3886.0124     -1806.8586     -2534.5272     -2118.2395    
+        60   155.01494     -2364.3168      92.946192      44.248949      0              0              137.19514     -1928.1623      5793.7546      3524.7523      1420.4096      6108.7958     -1536.5261     -2558.8204     -1501.5292    
+        70   166.70755     -2383.503       76.491199      55.01988       0              0              131.51108     -1930.4824      4744.1583      1919.3954      2838.7666      2669.745      -169.21643     -188.08678     -2256.4142    
+        80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
+        90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
+       100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
+Loop time of 14.5572 on 1 procs for 100 steps with 648 atoms
+
+Performance: 0.594 ns/day, 40.437 hours/ns, 6.869 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0224497      0.15%
+  Hal     time: 1.00248        6.90%
+  Mpole   time: 1.42229        9.78%
+  Induce  time: 9.23983       63.55%
+  Polar   time: 2.8515        19.61%
+  Total   time: 14.5386     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 14.539     | 14.539     | 14.539     |   0.0 | 99.87
+Bond    | 0.0029302  | 0.0029302  | 0.0029302  |   0.0 |  0.02
+Neigh   | 0.010789   | 0.010789   | 0.010789   |   0.0 |  0.07
+Comm    | 0.0027888  | 0.0027888  | 0.0027888  |   0.0 |  0.02
+Output  | 0.00040039 | 0.00040039 | 0.00040039 |   0.0 |  0.00
+Modify  | 0.0007305  | 0.0007305  | 0.0007305  |   0.0 |  0.01
+Other   |            | 0.0008703  |            |       |  0.01
+
+Nlocal:            648 ave         648 max         648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4290 ave        4290 max        4290 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          98545 ave       98545 max       98545 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 98545
+Ave neighs/atom = 152.07562
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:14
diff --git a/examples/amoeba/log.7Jul22.water_box.amoeba.g++.4 b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.4
new file mode 100644
index 0000000000..f813feadb9
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.4
@@ -0,0 +1,146 @@
+LAMMPS (23 Jun 2022)
+# replicate water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.011 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water_box.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 7 taper 6 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 216
+Per MPI rank memory allocation (min/avg/max) = 56.38 | 56.38 | 56.38 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2172.0637      166.82637      83.732524      0              0              250.5589      -1921.5048     -6181.4178     -4772.1682     -6954.8414     -6817.2437     -272.19967      3173.3481      2229.9454    
+        10   105.50186     -2373.7036      136.67877      106.86833      0              0              243.5471      -1926.6873     -8440.8076     -10450.396     -9513.7369     -9664.6007     -301.7395       322.28511      1917.0314    
+        20   143.89822     -2358.363       70.950306      76.775658      0              0              147.72596     -1933.1172     -7370.2083     -7728.5515     -11580.39      -8675.2341     -806.78779      780.67516      2096.34      
+        30   157.22465     -2375.4739      50.393531      87.108003      0              0              137.50153     -1934.7514     -4449.577      -6946.7795     -7865.2165     -4954.2358     -417.69587     -1004.2877     -36.388669    
+        40   150.92481     -2354.1892      78.482464      53.798462      0              0              132.28093     -1930.8371      353.42948     -939.14353     -4636.5062      475.58057     -1073.8523     -1583.9471     -574.21807    
+        50   153.0181      -2388.7322      100.20232      65.813823      0              0              166.01614     -1927.6078      3975.1981      1368.1361      425.64533      3886.0124     -1806.8586     -2534.5272     -2118.2395    
+        60   155.01494     -2364.3168      92.946192      44.248949      0              0              137.19514     -1928.1623      5793.7546      3524.7523      1420.4096      6108.7958     -1536.5261     -2558.8204     -1501.5292    
+        70   166.70755     -2383.503       76.491199      55.01988       0              0              131.51108     -1930.4824      4744.1583      1919.3954      2838.7666      2669.745      -169.21643     -188.08678     -2256.4142    
+        80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
+        90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
+       100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
+Loop time of 5.22237 on 4 procs for 100 steps with 648 atoms
+
+Performance: 1.654 ns/day, 14.507 hours/ns, 19.148 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0217547      0.42%
+  Hal     time: 0.246901       4.74%
+  Mpole   time: 0.489975       9.41%
+  Induce  time: 3.54999       68.15%
+  Polar   time: 0.900374      17.28%
+  Total   time: 5.20901     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.2084     | 5.2093     | 5.2114     |   0.1 | 99.75
+Bond    | 0.00074127 | 0.00080769 | 0.00084525 |   0.0 |  0.02
+Neigh   | 0.0014801  | 0.001481   | 0.0014832  |   0.0 |  0.03
+Comm    | 0.007438   | 0.0095884  | 0.010526   |   1.3 |  0.18
+Output  | 0.00028866 | 0.00033051 | 0.00044509 |   0.0 |  0.01
+Modify  | 0.00020399 | 0.00020969 | 0.00021248 |   0.0 |  0.00
+Other   |            | 0.000658   |            |       |  0.01
+
+Nlocal:            162 ave         164 max         159 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+Nghost:         2568.5 ave        2585 max        2544 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Neighs:        24636.2 ave       25226 max       23891 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+
+Total # of neighbors = 98545
+Ave neighs/atom = 152.07562
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/amoeba/log.7Jul22.water_box.hippo.g++.1 b/examples/amoeba/log.7Jul22.water_box.hippo.g++.1
new file mode 100644
index 0000000000..0c4d2a2ebf
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_box.hippo.g++.1
@@ -0,0 +1,150 @@
+LAMMPS (23 Jun 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.011 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water_box.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 56.46 | 56.46 | 56.46 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
+        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
+        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
+        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
+        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
+        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
+        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
+        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
+        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
+       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
+Loop time of 9.10254 on 1 procs for 100 steps with 648 atoms
+
+Performance: 0.949 ns/day, 25.285 hours/ns, 10.986 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.0131104      0.14%
+  Repulse time: 1.06663       11.73%
+  Disp    time: 0.585678       6.44%
+  Mpole   time: 1.7162        18.88%
+  Induce  time: 3.27504       36.03%
+  Polar   time: 2.14366       23.58%
+  Qxfer   time: 0.289804       3.19%
+  Total   time: 9.09012     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.0902     | 9.0902     | 9.0902     |   0.0 | 99.86
+Bond    | 0.0024561  | 0.0024561  | 0.0024561  |   0.0 |  0.03
+Neigh   | 0.005878   | 0.005878   | 0.005878   |   0.0 |  0.06
+Comm    | 0.0023344  | 0.0023344  | 0.0023344  |   0.0 |  0.03
+Output  | 0.00036107 | 0.00036107 | 0.00036107 |   0.0 |  0.00
+Modify  | 0.00062368 | 0.00062368 | 0.00062368 |   0.0 |  0.01
+Other   |            | 0.0006736  |            |       |  0.01
+
+Nlocal:            648 ave         648 max         648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4282 ave        4282 max        4282 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          98490 ave       98490 max       98490 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 98490
+Ave neighs/atom = 151.99074
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:09
diff --git a/examples/amoeba/log.7Jul22.water_box.hippo.g++.4 b/examples/amoeba/log.7Jul22.water_box.hippo.g++.4
new file mode 100644
index 0000000000..0cb1e8a934
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_box.hippo.g++.4
@@ -0,0 +1,150 @@
+LAMMPS (23 Jun 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.013 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water_box.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 55.94 | 55.94 | 55.94 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
+        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
+        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
+        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
+        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
+        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
+        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
+        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
+        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
+       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
+Loop time of 3.60321 on 4 procs for 100 steps with 648 atoms
+
+Performance: 2.398 ns/day, 10.009 hours/ns, 27.753 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.0162772      0.45%
+  Repulse time: 0.329178       9.19%
+  Disp    time: 0.244602       6.83%
+  Mpole   time: 0.640969      17.89%
+  Induce  time: 1.44984       40.47%
+  Polar   time: 0.821061      22.92%
+  Qxfer   time: 0.0804381      2.25%
+  Total   time: 3.58237     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.5752     | 3.5827     | 3.59       |   0.4 | 99.43
+Bond    | 0.00065212 | 0.00072305 | 0.00075673 |   0.0 |  0.02
+Neigh   | 0.0015663  | 0.0015681  | 0.00157    |   0.0 |  0.04
+Comm    | 0.0097453  | 0.017024   | 0.024558   |   5.5 |  0.47
+Output  | 0.00030331 | 0.0003444  | 0.00045896 |   0.0 |  0.01
+Modify  | 0.00018335 | 0.00020346 | 0.00021611 |   0.0 |  0.01
+Other   |            | 0.0006822  |            |       |  0.02
+
+Nlocal:            162 ave         166 max         160 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:        2563.25 ave        2589 max        2535 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Neighs:        24622.5 ave       25210 max       24056 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+
+Total # of neighbors = 98490
+Ave neighs/atom = 151.99074
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.1 b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.1
new file mode 100644
index 0000000000..824e1df844
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.1
@@ -0,0 +1,147 @@
+LAMMPS (23 Jun 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  AMOEBA group count: 2
+Per MPI rank memory allocation (min/avg/max) = 48.33 | 48.33 | 48.33 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
+        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
+        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
+        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
+        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
+        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
+        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
+        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
+        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
+        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
+       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
+Loop time of 0.00539351 on 1 procs for 100 steps with 6 atoms
+
+Performance: 1601.925 ns/day, 0.015 hours/ns, 18540.802 timesteps/s
+97.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.000111932    2.32%
+  Hal     time: 0.00045057     9.33%
+  Mpole   time: 0.00055958    11.59%
+  Induce  time: 0.00238881    49.46%
+  Polar   time: 0.0013042     27.00%
+  Total   time: 0.00482974  
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0048575  | 0.0048575  | 0.0048575  |   0.0 | 90.06
+Bond    | 9.4036e-05 | 9.4036e-05 | 9.4036e-05 |   0.0 |  1.74
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.3435e-05 | 1.3435e-05 | 1.3435e-05 |   0.0 |  0.25
+Output  | 0.00034323 | 0.00034323 | 0.00034323 |   0.0 |  6.36
+Modify  | 3.5435e-05 | 3.5435e-05 | 3.5435e-05 |   0.0 |  0.66
+Other   |            | 4.986e-05  |            |       |  0.92
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.4 b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.4
new file mode 100644
index 0000000000..f4ec45928d
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.4
@@ -0,0 +1,147 @@
+LAMMPS (23 Jun 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.009 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  AMOEBA group count: 2
+Per MPI rank memory allocation (min/avg/max) = 48.35 | 48.48 | 48.62 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
+        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
+        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
+        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
+        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
+        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
+        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
+        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
+        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
+        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
+       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
+Loop time of 0.0160927 on 4 procs for 100 steps with 6 atoms
+
+Performance: 536.891 ns/day, 0.045 hours/ns, 6214.012 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.000643833    4.58%
+  Hal     time: 0.000105979    0.75%
+  Mpole   time: 0.00070704     5.03%
+  Induce  time: 0.0115637     82.32%
+  Polar   time: 0.00101148     7.20%
+  Total   time: 0.0140469   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.014163   | 0.014289   | 0.01443    |   0.1 | 88.79
+Bond    | 1.3072e-05 | 4.8341e-05 | 8.4206e-05 |   0.0 |  0.30
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00071242 | 0.00081499 | 0.0010064  |   0.0 |  5.06
+Output  | 0.00041395 | 0.00049646 | 0.0005516  |   0.0 |  3.08
+Modify  | 2.5768e-05 | 3.3385e-05 | 4.7843e-05 |   0.0 |  0.21
+Other   |            | 0.0004106  |            |       |  2.55
+
+Nlocal:            1.5 ave           3 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            4.5 ave           6 max           3 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:           3.75 ave          12 max           0 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.1 b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.1
new file mode 100644
index 0000000000..5eaf8cf8a5
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.1
@@ -0,0 +1,151 @@
+LAMMPS (23 Jun 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 47.9 | 47.9 | 47.9 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
+        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
+        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
+        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
+        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
+        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
+        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
+        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
+        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
+        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
+       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
+Loop time of 0.00554871 on 1 procs for 100 steps with 6 atoms
+
+Performance: 1557.118 ns/day, 0.015 hours/ns, 18022.197 timesteps/s
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.000115545    2.34%
+  Repulse time: 0.000625219   12.67%
+  Disp    time: 0.000296056    6.00%
+  Mpole   time: 0.000954451   19.35%
+  Induce  time: 0.00169706    34.40%
+  Polar   time: 0.001079      21.87%
+  Qxfer   time: 0.000160858    3.26%
+  Total   time: 0.0049333   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0049642  | 0.0049642  | 0.0049642  |   0.0 | 89.47
+Bond    | 8.7687e-05 | 8.7687e-05 | 8.7687e-05 |   0.0 |  1.58
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.8012e-05 | 1.8012e-05 | 1.8012e-05 |   0.0 |  0.32
+Output  | 0.00037567 | 0.00037567 | 0.00037567 |   0.0 |  6.77
+Modify  | 4.1717e-05 | 4.1717e-05 | 4.1717e-05 |   0.0 |  0.75
+Other   |            | 6.144e-05  |            |       |  1.11
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.4 b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.4
new file mode 100644
index 0000000000..cccd71a5d6
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.4
@@ -0,0 +1,151 @@
+LAMMPS (23 Jun 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.008 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 47.91 | 48.04 | 48.18 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
+        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
+        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
+        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
+        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
+        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
+        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
+        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
+        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
+        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
+       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
+Loop time of 0.0121417 on 4 procs for 100 steps with 6 atoms
+
+Performance: 711.596 ns/day, 0.034 hours/ns, 8236.062 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.000597179    5.89%
+  Repulse time: 0.000498881    4.92%
+  Disp    time: 8.8931e-05     0.88%
+  Mpole   time: 0.000837487    8.26%
+  Induce  time: 0.00727381    71.77%
+  Polar   time: 0.000785393    7.75%
+  Qxfer   time: 4.87313e-05    0.48%
+  Total   time: 0.0101354   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.010257   | 0.010374   | 0.01049    |   0.1 | 85.44
+Bond    | 1.2833e-05 | 4.7018e-05 | 8.6931e-05 |   0.0 |  0.39
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0006916  | 0.00076578 | 0.00092404 |   0.0 |  6.31
+Output  | 0.00040685 | 0.00049547 | 0.00057258 |   0.0 |  4.08
+Modify  | 3.3096e-05 | 3.6004e-05 | 4.4046e-05 |   0.0 |  0.30
+Other   |            | 0.0004238  |            |       |  3.49
+
+Nlocal:            1.5 ave           3 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            4.5 ave           6 max           3 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:           3.75 ave          12 max           0 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.1 b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.1
new file mode 100644
index 0000000000..ba9d7c5391
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.1
@@ -0,0 +1,146 @@
+LAMMPS (23 Jun 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 6
+Per MPI rank memory allocation (min/avg/max) = 48.28 | 48.28 | 48.28 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
+        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
+        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
+        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
+        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
+        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
+        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
+        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
+        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
+        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
+       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
+Loop time of 0.0418011 on 1 procs for 100 steps with 18 atoms
+
+Performance: 206.693 ns/day, 0.116 hours/ns, 2392.284 timesteps/s
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.000326312    0.80%
+  Hal     time: 0.0050371     12.28%
+  Mpole   time: 0.00454501    11.08%
+  Induce  time: 0.0200157     48.79%
+  Polar   time: 0.0110863     27.02%
+  Total   time: 0.0410272   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.041065   | 0.041065   | 0.041065   |   0.0 | 98.24
+Bond    | 0.00019979 | 0.00019979 | 0.00019979 |   0.0 |  0.48
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.5617e-05 | 1.5617e-05 | 1.5617e-05 |   0.0 |  0.04
+Output  | 0.00037937 | 0.00037937 | 0.00037937 |   0.0 |  0.91
+Modify  | 6.5901e-05 | 6.5901e-05 | 6.5901e-05 |   0.0 |  0.16
+Other   |            | 7.527e-05  |            |       |  0.18
+
+Nlocal:             18 ave          18 max          18 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            153 ave         153 max         153 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.4 b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.4
new file mode 100644
index 0000000000..1cbc7797e9
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.4
@@ -0,0 +1,147 @@
+LAMMPS (23 Jun 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.008 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  AMOEBA group count: 6
+Per MPI rank memory allocation (min/avg/max) = 48.3 | 48.3 | 48.3 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
+        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
+        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
+        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
+        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
+        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
+        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
+        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
+        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
+        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
+       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
+Loop time of 0.0397428 on 4 procs for 100 steps with 18 atoms
+
+Performance: 217.398 ns/day, 0.110 hours/ns, 2516.180 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.000772875    2.05%
+  Hal     time: 0.00114925     3.04%
+  Mpole   time: 0.00316129     8.37%
+  Induce  time: 0.0278156     73.61%
+  Polar   time: 0.0048762     12.90%
+  Total   time: 0.0377876   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.03793    | 0.038002   | 0.038115   |   0.0 | 95.62
+Bond    | 6.3821e-05 | 8.0969e-05 | 9.9652e-05 |   0.0 |  0.20
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00067584 | 0.00085989 | 0.0009896  |   0.0 |  2.16
+Output  | 0.00035407 | 0.00040202 | 0.00051789 |   0.0 |  1.01
+Modify  | 3.6589e-05 | 4.0916e-05 | 4.417e-05  |   0.0 |  0.10
+Other   |            | 0.0003569  |            |       |  0.90
+
+Nlocal:            4.5 ave           6 max           3 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:           13.5 ave          15 max          12 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:          38.25 ave          77 max           9 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.1 b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.1
new file mode 100644
index 0000000000..b94be8930b
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.1
@@ -0,0 +1,150 @@
+LAMMPS (23 Jun 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 47.84 | 47.84 | 47.84 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
+        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
+        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
+        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
+        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
+        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
+        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
+        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
+        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
+        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
+       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
+Loop time of 0.0384281 on 1 procs for 100 steps with 18 atoms
+
+Performance: 224.836 ns/day, 0.107 hours/ns, 2602.266 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.000296169    0.79%
+  Repulse time: 0.00605807    16.08%
+  Disp    time: 0.00222186     5.90%
+  Mpole   time: 0.00734879    19.51%
+  Induce  time: 0.0128126     34.02%
+  Polar   time: 0.00749189    19.89%
+  Qxfer   time: 0.00142542     3.78%
+  Total   time: 0.0376635   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.037703   | 0.037703   | 0.037703   |   0.0 | 98.11
+Bond    | 0.00016755 | 0.00016755 | 0.00016755 |   0.0 |  0.44
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.4711e-05 | 2.4711e-05 | 2.4711e-05 |   0.0 |  0.06
+Output  | 0.00038288 | 0.00038288 | 0.00038288 |   0.0 |  1.00
+Modify  | 6.4863e-05 | 6.4863e-05 | 6.4863e-05 |   0.0 |  0.17
+Other   |            | 8.521e-05  |            |       |  0.22
+
+Nlocal:             18 ave          18 max          18 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            153 ave         153 max         153 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.4 b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.4
new file mode 100644
index 0000000000..aeb3bd7420
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.4
@@ -0,0 +1,151 @@
+LAMMPS (23 Jun 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.008 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 47.86 | 47.86 | 47.86 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
+        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
+        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
+        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
+        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
+        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
+        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
+        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
+        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
+        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
+       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
+Loop time of 0.0332539 on 4 procs for 100 steps with 18 atoms
+
+Performance: 259.819 ns/day, 0.092 hours/ns, 3007.165 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.000776397    2.52%
+  Repulse time: 0.00298646     9.69%
+  Disp    time: 0.000570048    1.85%
+  Mpole   time: 0.00370735    12.02%
+  Induce  time: 0.0186844     60.59%
+  Polar   time: 0.00372843    12.09%
+  Qxfer   time: 0.000377474    1.22%
+  Total   time: 0.0308356   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.030832   | 0.031056   | 0.031379   |   0.1 | 93.39
+Bond    | 7.9467e-05 | 9.2634e-05 | 0.00010651 |   0.0 |  0.28
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00073586 | 0.0011119  | 0.001379   |   0.8 |  3.34
+Output  | 0.00045718 | 0.00052546 | 0.00061508 |   0.0 |  1.58
+Modify  | 3.7723e-05 | 5.1869e-05 | 6.5238e-05 |   0.0 |  0.16
+Other   |            | 0.000416   |            |       |  1.25
+
+Nlocal:            4.5 ave           6 max           3 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:           13.5 ave          15 max          12 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:          38.25 ave          77 max           9 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00

From f4ece2e82815d4db663ee12ec7e836274da87ca7 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 7 Jul 2022 15:02:48 -0600
Subject: [PATCH 546/585] change length of ubi run

---
 examples/amoeba/in.ubiquitin | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
index 21ce73bb25..4c47edfcfc 100644
--- a/examples/amoeba/in.ubiquitin
+++ b/examples/amoeba/in.ubiquitin
@@ -48,5 +48,5 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 fix            1 all nve
 
-thermo         10
-run            100
+thermo         1
+run            10

From 87acd69b7126643b009d5fa5ad19248818c67160 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 16:44:57 -0600
Subject: [PATCH 547/585] More whitespace fixes

---
 src/ML-SNAP/compute_snap.cpp | 165 +++++++++++++++++------------------
 1 file changed, 82 insertions(+), 83 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 4c30aa4caa..515af28360 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -399,7 +399,7 @@ void ComputeSnap::compute_array()
         }
       }
 
-      // insure rij, inside, and typej  are of size jnum
+      // insure rij, inside, and typej are of size jnum
 
       snaptr->grow_rij(jnum);
 
@@ -455,89 +455,88 @@ void ComputeSnap::compute_array()
 
         // accumulate dBi/dRi, -dBi/dRj
 
-	if (!dgradflag) {
+        if (!dgradflag) {
 
-	  double *snadi = snap_peratom[i]+typeoffset_local;
-	  double *snadj = snap_peratom[j]+typeoffset_local;
+          double *snadi = snap_peratom[i]+typeoffset_local;
+          double *snadj = snap_peratom[j]+typeoffset_local;
 
-	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
-	    snadi[icoeff] += snaptr->dblist[icoeff][0];
-	    snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
-	    snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
+            snadi[icoeff] += snaptr->dblist[icoeff][0];
+            snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
+            snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
 
-	    snadj[icoeff] -= snaptr->dblist[icoeff][0];
-	    snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
-	    snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
-	  }
+            snadj[icoeff] -= snaptr->dblist[icoeff][0];
+            snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
+            snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
+          }
 
-	  if (quadraticflag) {
-	    const int quadraticoffset = ncoeff;
-	    snadi += quadraticoffset;
-	    snadj += quadraticoffset;
-	    int ncount = 0;
-	    for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-	      double bi = snaptr->blist[icoeff];
-	      double bix = snaptr->dblist[icoeff][0];
-	      double biy = snaptr->dblist[icoeff][1];
-	      double biz = snaptr->dblist[icoeff][2];
+          if (quadraticflag) {
+            const int quadraticoffset = ncoeff;
+            snadi += quadraticoffset;
+            snadj += quadraticoffset;
+            int ncount = 0;
+            for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+              double bi = snaptr->blist[icoeff];
+              double bix = snaptr->dblist[icoeff][0];
+              double biy = snaptr->dblist[icoeff][1];
+              double biz = snaptr->dblist[icoeff][2];
 
-	      // diagonal elements of quadratic matrix
+              // diagonal elements of quadratic matrix
 
-	      double dbxtmp = bi*bix;
-	      double dbytmp = bi*biy;
-	      double dbztmp = bi*biz;
+              double dbxtmp = bi*bix;
+              double dbytmp = bi*biy;
+              double dbztmp = bi*biz;
 
-	      snadi[ncount] +=         dbxtmp;
-	      snadi[ncount+yoffset] += dbytmp;
-	      snadi[ncount+zoffset] += dbztmp;
-	      snadj[ncount] -=         dbxtmp;
-	      snadj[ncount+yoffset] -= dbytmp;
-	      snadj[ncount+zoffset] -= dbztmp;
+              snadi[ncount] +=         dbxtmp;
+              snadi[ncount+yoffset] += dbytmp;
+              snadi[ncount+zoffset] += dbztmp;
+              snadj[ncount] -=         dbxtmp;
+              snadj[ncount+yoffset] -= dbytmp;
+              snadj[ncount+zoffset] -= dbztmp;
 
-	      ncount++;
+              ncount++;
 
-	      // upper-triangular elements of quadratic matrix
+              // upper-triangular elements of quadratic matrix
 
-	      for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-		double dbxtmp = bi*snaptr->dblist[jcoeff][0]
-		  + bix*snaptr->blist[jcoeff];
-		double dbytmp = bi*snaptr->dblist[jcoeff][1]
-		  + biy*snaptr->blist[jcoeff];
-		double dbztmp = bi*snaptr->dblist[jcoeff][2]
-		  + biz*snaptr->blist[jcoeff];
+              for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+                double dbxtmp = bi*snaptr->dblist[jcoeff][0]
+                              + bix*snaptr->blist[jcoeff];
+                double dbytmp = bi*snaptr->dblist[jcoeff][1]
+                              + biy*snaptr->blist[jcoeff];
+                double dbztmp = bi*snaptr->dblist[jcoeff][2]
+                              + biz*snaptr->blist[jcoeff];
 
-		snadi[ncount] +=         dbxtmp;
-		snadi[ncount+yoffset] += dbytmp;
-		snadi[ncount+zoffset] += dbztmp;
-		snadj[ncount] -=         dbxtmp;
-		snadj[ncount+yoffset] -= dbytmp;
-		snadj[ncount+zoffset] -= dbztmp;
+                snadi[ncount] +=         dbxtmp;
+                snadi[ncount+yoffset] += dbytmp;
+                snadi[ncount+zoffset] += dbztmp;
+                snadj[ncount] -=         dbxtmp;
+                snadj[ncount+yoffset] -= dbytmp;
+                snadj[ncount+zoffset] -= dbztmp;
 
-		ncount++;
-	      }
-	    }
-	  }
-	} else {
+                ncount++;
+              }
+            }
+          }
+        } else {
 
-	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+            for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
-	    // add to snap array for this proc
+            // add to snap array for this proc
 
-	    // dBi/dRj
+            // dBi/dRj
 
-	    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
-	    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
-	    snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
+            snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
+            snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
+            snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
 
-	    // dBi/dRi
+            // dBi/dRi
 
-	    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
-	    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
-	    snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
-	  }
-
-	}
+            snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
+            snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
+            snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
+          }
+        }
 
       } // loop over jj inside
 
@@ -545,31 +544,31 @@ void ComputeSnap::compute_array()
 
       if (!dgradflag) {
 
-	// linear contributions
+        // linear contributions
 
-	int k = typeoffset_global;
+        int k = typeoffset_global;
         for (int icoeff = 0; icoeff < ncoeff; icoeff++)
           snap[irow][k++] += snaptr->blist[icoeff];
 
-	// quadratic contributions
+          // quadratic contributions
 
-	if (quadraticflag) {
-	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-	    double bveci = snaptr->blist[icoeff];
-	    snap[irow][k++] += 0.5*bveci*bveci;
-	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-	      double bvecj = snaptr->blist[jcoeff];
-	      snap[irow][k++] += bveci*bvecj;
-	    }
-	  }
-	}
+          if (quadraticflag) {
+            for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+              double bveci = snaptr->blist[icoeff];
+              snap[irow][k++] += 0.5*bveci*bveci;
+              for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+                double bvecj = snaptr->blist[jcoeff];
+                snap[irow][k++] += bveci*bvecj;
+              }
+            }
+          }
 
       } else {
-	int k = 3;
-	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-	  snap[irow][k++] += snaptr->blist[icoeff];
-	numneigh_sum += ninside;
-      }
+          int k = 3;
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+          snap[irow][k++] += snaptr->blist[icoeff];
+          numneigh_sum += ninside;
+        }
 
     } // if (mask[i] & groupbit)
 

From de274cddefe36a87d7ef92248870b451af429c0a Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 7 Jul 2022 16:48:03 -0600
Subject: [PATCH 548/585] Add pair_modify option to allow separate cutoffs for
 each neigh list with pair hybrid/overlay

---
 doc/src/pair_modify.rst              |  25 +++-
 src/KOKKOS/Install.sh                |   2 +
 src/KOKKOS/npair_halffull_kokkos.cpp |  54 ++++++--
 src/KOKKOS/npair_halffull_kokkos.h   | 147 +++++++++++++++++---
 src/KOKKOS/npair_trim_kokkos.cpp     | 196 +++++++++++++++++++++++++++
 src/KOKKOS/npair_trim_kokkos.h       |  70 ++++++++++
 src/neigh_list.cpp                   |   5 +-
 src/neigh_list.h                     |   1 +
 src/neigh_request.cpp                |   1 +
 src/neigh_request.h                  |   1 +
 src/neighbor.cpp                     | 150 +++++++++++++++-----
 src/neighbor.h                       |   8 +-
 src/npair_halffull_newtoff_trim.cpp  | 101 ++++++++++++++
 src/npair_halffull_newtoff_trim.h    |  54 ++++++++
 src/npair_halffull_newton_trim.cpp   | 108 +++++++++++++++
 src/npair_halffull_newton_trim.h     |  44 ++++++
 src/npair_trim.cpp                   |  92 +++++++++++++
 src/npair_trim.h                     |  38 ++++++
 src/pair.cpp                         |   4 +
 src/pair.h                           |   1 +
 src/pair_hybrid.cpp                  |  30 +++-
 src/pair_hybrid.h                    |  10 +-
 22 files changed, 1069 insertions(+), 73 deletions(-)
 create mode 100644 src/KOKKOS/npair_trim_kokkos.cpp
 create mode 100644 src/KOKKOS/npair_trim_kokkos.h
 create mode 100644 src/npair_halffull_newtoff_trim.cpp
 create mode 100644 src/npair_halffull_newtoff_trim.h
 create mode 100644 src/npair_halffull_newton_trim.cpp
 create mode 100644 src/npair_halffull_newton_trim.h
 create mode 100644 src/npair_trim.cpp
 create mode 100644 src/npair_trim.h

diff --git a/doc/src/pair_modify.rst b/doc/src/pair_modify.rst
index 4941693fbd..506867f2a3 100644
--- a/doc/src/pair_modify.rst
+++ b/doc/src/pair_modify.rst
@@ -13,7 +13,7 @@ Syntax
 * one or more keyword/value pairs may be listed
 * keyword = *pair* or *shift* or *mix* or *table* or *table/disp* or *tabinner*
   or *tabinner/disp* or *tail* or *compute* or *nofdotr* or *special* or
-  *compute/tally*
+  *compute/tally* or *neigh/trim*
 
   .. parsed-literal::
 
@@ -37,6 +37,7 @@ Syntax
           which = *lj/coul* or *lj* or *coul*
           w1,w2,w3 = 1-2, 1-3, 1-4 weights from 0.0 to 1.0 inclusive
        *compute/tally* value = *yes* or *no*
+       *neigh/trim* value = *yes* or *no*
 
 Examples
 """"""""
@@ -283,6 +284,26 @@ the *pair* keyword.  Use *no* to disable, or *yes* to enable.
    The "pair_modify pair compute/tally" command must be issued
    **before** the corresponding compute style is defined.
 
+The *neigh/trim* keyword controls whether an explicit cutoff is set
+for each neighbor list requested by the individual pair sub-styles
+when using :doc:`pair hybrid\*/overlay <pair_hybrid_overlay>`.  When
+this keyword is set to *no*, then the cutoff of the pair sub-style
+neighbor will be set to the master list distance, and if possible the
+neighbor list will be copied directly from another list. When this
+keyword is set to *yes* then the cutoff of the neighbor list will be
+explicitly set to the value requested by the pair sub-style, and if
+possible the list will be created by trimming from another list with a
+longer cutoff, otherwise a new neighbor list will be created with the
+specified cutoff.  The *yes* option can be faster when there are
+multiple pair styles with different cutoffs since the number of
+pair-wise distance checks between neighbors is reduced (but the time
+required to build the neighbor lists is increased).
+
+.. note::
+
+   The "pair_modify neigh/trim" command only applies when there are
+   multiple pair sub-styles, i.e. when using pair hybrid/overlay
+
 ----------
 
 Restrictions
@@ -304,7 +325,7 @@ Default
 """""""
 
 The option defaults are mix = geometric, shift = no, table = 12,
-tabinner = sqrt(2.0), tail = no, and compute = yes.
+tabinner = sqrt(2.0), tail = no, compute = yes, and neigh/trim no.
 
 Note that some pair styles perform mixing, but only a certain style of
 mixing.  See the doc pages for individual pair styles for details.
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 314205ea3e..6ad96be466 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -204,6 +204,8 @@ action npair_halffull_kokkos.cpp
 action npair_halffull_kokkos.h
 action npair_skip_kokkos.cpp
 action npair_skip_kokkos.h
+action npair_trim_kokkos.cpp
+action npair_trim_kokkos.h
 action npair_kokkos.cpp
 action npair_kokkos.h
 action npair_ssa_kokkos.cpp npair_half_bin_newton_ssa.cpp
diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp
index 53bd132cac..3005f0e463 100644
--- a/src/KOKKOS/npair_halffull_kokkos.cpp
+++ b/src/KOKKOS/npair_halffull_kokkos.cpp
@@ -26,8 +26,8 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-template<class DeviceType, int NEWTON>
-NPairHalffullKokkos<DeviceType,NEWTON>::NPairHalffullKokkos(LAMMPS *lmp) : NPair(lmp) {
+template<class DeviceType, int NEWTON, int TRIM>
+NPairHalffullKokkos<DeviceType,NEWTON,TRIM>::NPairHalffullKokkos(LAMMPS *lmp) : NPair(lmp) {
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
 }
@@ -41,15 +41,17 @@ NPairHalffullKokkos<DeviceType,NEWTON>::NPairHalffullKokkos(LAMMPS *lmp) : NPair
    if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
 ------------------------------------------------------------------------- */
 
-template<class DeviceType, int NEWTON>
-void NPairHalffullKokkos<DeviceType,NEWTON>::build(NeighList *list)
+template<class DeviceType, int NEWTON, int TRIM>
+void NPairHalffullKokkos<DeviceType,NEWTON,TRIM>::build(NeighList *list)
 {
-  if (NEWTON) {
+  if (NEWTON || TRIM) {
     x = atomKK->k_x.view<DeviceType>();
     atomKK->sync(execution_space,X_MASK);
   }
   nlocal = atom->nlocal;
 
+  cutsq_custom = cutoff_custom*cutoff_custom;
+
   NeighListKokkos<DeviceType>* k_list_full = static_cast<NeighListKokkos<DeviceType>*>(list->listfull);
   d_ilist_full = k_list_full->d_ilist;
   d_numneigh_full = k_list_full->d_numneigh;
@@ -76,14 +78,14 @@ void NPairHalffullKokkos<DeviceType,NEWTON>::build(NeighList *list)
   k_list->k_ilist.template modify<DeviceType>();
 }
 
-template<class DeviceType, int NEWTON>
+template<class DeviceType, int NEWTON, int TRIM>
 KOKKOS_INLINE_FUNCTION
-void NPairHalffullKokkos<DeviceType,NEWTON>::operator()(TagNPairHalffullCompute, const int &ii) const {
+void NPairHalffullKokkos<DeviceType,NEWTON,TRIM>::operator()(TagNPairHalffullCompute, const int &ii) const {
   int n = 0;
 
   const int i = d_ilist_full(ii);
   F_FLOAT xtmp,ytmp,ztmp;
-  if (NEWTON) {
+  if (NEWTON || TRIM) {
     xtmp = x(i,0);
     ytmp = x(i,1);
     ztmp = x(i,2);
@@ -108,9 +110,29 @@ void NPairHalffullKokkos<DeviceType,NEWTON>::operator()(TagNPairHalffullCompute,
           if (x(j,1) == ytmp && x(j,0) < xtmp) continue;
         }
       }
+
+      if (TRIM) {
+        const double delx = xtmp - x(j,0);
+        const double dely = ytmp - x(j,1);
+        const double delz = ztmp - x(j,2);
+        const double rsq = delx*delx + dely*dely + delz*delz;
+
+        if (rsq > cutsq_custom) continue;
+      }
+
+      neighbors_i(n++) = joriginal;
+    } else if (j > i) {
+
+      if (TRIM) {
+        const double delx = xtmp - x(j,0);
+        const double dely = ytmp - x(j,1);
+        const double delz = ztmp - x(j,2);
+        const double rsq = delx*delx + dely*dely + delz*delz;
+
+        if (rsq > cutsq_custom) continue;
+      }
+
       neighbors_i(n++) = joriginal;
-    } else {
-      if (j > i) neighbors_i(n++) = joriginal;
     }
   }
 
@@ -119,10 +141,14 @@ void NPairHalffullKokkos<DeviceType,NEWTON>::operator()(TagNPairHalffullCompute,
 }
 
 namespace LAMMPS_NS {
-template class NPairHalffullKokkos<LMPDeviceType,0>;
-template class NPairHalffullKokkos<LMPDeviceType,1>;
+template class NPairHalffullKokkos<LMPDeviceType,0,0>;
+template class NPairHalffullKokkos<LMPDeviceType,0,1>;
+template class NPairHalffullKokkos<LMPDeviceType,1,0>;
+template class NPairHalffullKokkos<LMPDeviceType,1,1>;
 #ifdef LMP_KOKKOS_GPU
-template class NPairHalffullKokkos<LMPHostType,0>;
-template class NPairHalffullKokkos<LMPHostType,1>;
+template class NPairHalffullKokkos<LMPHostType,0,0>;
+template class NPairHalffullKokkos<LMPHostType,0,1>;
+template class NPairHalffullKokkos<LMPHostType,1,0>;
+template class NPairHalffullKokkos<LMPHostType,1,1>;
 #endif
 }
diff --git a/src/KOKKOS/npair_halffull_kokkos.h b/src/KOKKOS/npair_halffull_kokkos.h
index 6d4e722098..ce2321f6fd 100644
--- a/src/KOKKOS/npair_halffull_kokkos.h
+++ b/src/KOKKOS/npair_halffull_kokkos.h
@@ -13,27 +13,30 @@
 
 #ifdef NPAIR_CLASS
 // clang-format off
+
+// Trim off
+
 // Newton
 
-typedef NPairHalffullKokkos<LMPDeviceType,1> NPairKokkosHalffullNewtonDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,1,0> NPairKokkosHalffullNewtonDevice;
 NPairStyle(halffull/newton/kk/device,
            NPairKokkosHalffullNewtonDevice,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,1> NPairKokkosHalffullNewtonHost;
+typedef NPairHalffullKokkos<LMPHostType,1,0> NPairKokkosHalffullNewtonHost;
 NPairStyle(halffull/newton/kk/host,
            NPairKokkosHalffullNewtonHost,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_KOKKOS_HOST);
 
-typedef NPairHalffullKokkos<LMPDeviceType,1> NPairKokkosHalffullNewtonDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,1,0> NPairKokkosHalffullNewtonDevice;
 NPairStyle(halffull/newton/skip/kk/device,
            NPairKokkosHalffullNewtonDevice,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,1> NPairKokkosHalffullNewtonHost;
+typedef NPairHalffullKokkos<LMPHostType,1,0> NPairKokkosHalffullNewtonHost;
 NPairStyle(halffull/newton/skip/kk/host,
            NPairKokkosHalffullNewtonHost,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@@ -41,25 +44,25 @@ NPairStyle(halffull/newton/skip/kk/host,
 
 // Newtoff
 
-typedef NPairHalffullKokkos<LMPDeviceType,0> NPairKokkosHalffullNewtoffDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,0,0> NPairKokkosHalffullNewtoffDevice;
 NPairStyle(halffull/newtoff/kk/device,
            NPairKokkosHalffullNewtoffDevice,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,0> NPairKokkosHalffullNewtoffHost;
+typedef NPairHalffullKokkos<LMPHostType,0,0> NPairKokkosHalffullNewtoffHost;
 NPairStyle(halffull/newtoff/kk/host,
            NPairKokkosHalffullNewtoffHost,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_KOKKOS_HOST);
 
-typedef NPairHalffullKokkos<LMPDeviceType,0> NPairKokkosHalffullNewtoffDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,0,0> NPairKokkosHalffullNewtoffDevice;
 NPairStyle(halffull/newtoff/skip/kk/device,
            NPairKokkosHalffullNewtoffDevice,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,0> NPairKokkosHalffullNewtoffHost;
+typedef NPairHalffullKokkos<LMPHostType,0,0> NPairKokkosHalffullNewtoffHost;
 NPairStyle(halffull/newtoff/skip/kk/host,
            NPairKokkosHalffullNewtoffHost,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@@ -69,25 +72,25 @@ NPairStyle(halffull/newtoff/skip/kk/host,
 
 // Newton
 
-typedef NPairHalffullKokkos<LMPDeviceType,1> NPairKokkosHalffullNewtonGhostDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,1,0> NPairKokkosHalffullNewtonGhostDevice;
 NPairStyle(halffull/newton/ghost/kk/device,
            NPairKokkosHalffullNewtonGhostDevice,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,1> NPairKokkosHalffullNewtonHost;
+typedef NPairHalffullKokkos<LMPHostType,1,0> NPairKokkosHalffullNewtonHost;
 NPairStyle(halffull/newton/ghost/kk/host,
            NPairKokkosHalffullNewtonHost,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST);
 
-typedef NPairHalffullKokkos<LMPDeviceType,1> NPairKokkosHalffullNewtonGhostDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,1,0> NPairKokkosHalffullNewtonGhostDevice;
 NPairStyle(halffull/newton/skip/ghost/kk/device,
            NPairKokkosHalffullNewtonGhostDevice,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,1> NPairKokkosHalffullNewtonHost;
+typedef NPairHalffullKokkos<LMPHostType,1,0> NPairKokkosHalffullNewtonHost;
 NPairStyle(halffull/newton/skip/ghost/kk/host,
            NPairKokkosHalffullNewtonHost,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@@ -95,29 +98,138 @@ NPairStyle(halffull/newton/skip/ghost/kk/host,
 
 // Newtoff
 
-typedef NPairHalffullKokkos<LMPDeviceType,0> NPairKokkosHalffullNewtoffGhostDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,0,0> NPairKokkosHalffullNewtoffGhostDevice;
 NPairStyle(halffull/newtoff/ghost/kk/device,
            NPairKokkosHalffullNewtoffGhostDevice,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,0> NPairKokkosHalffullNewtoffHost;
+typedef NPairHalffullKokkos<LMPHostType,0,0> NPairKokkosHalffullNewtoffHost;
 NPairStyle(halffull/newtoff/ghost/kk/host,
            NPairKokkosHalffullNewtoffHost,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST);
 
-typedef NPairHalffullKokkos<LMPDeviceType,0> NPairKokkosHalffullNewtoffGhostDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,0,0> NPairKokkosHalffullNewtoffGhostDevice;
 NPairStyle(halffull/newtoff/skip/ghost/kk/device,
            NPairKokkosHalffullNewtoffGhostDevice,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,0> NPairKokkosHalffullNewtoffHost;
+typedef NPairHalffullKokkos<LMPHostType,0,0> NPairKokkosHalffullNewtoffHost;
 NPairStyle(halffull/newtoff/skip/ghost/kk/host,
            NPairKokkosHalffullNewtoffHost,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_HOST);
+
+
+//************ Trim **************
+
+// Newton
+
+typedef NPairHalffullKokkos<LMPDeviceType,1,1> NPairKokkosHalffullNewtonTrimDevice;
+NPairStyle(halffull/newton/trim/kk/device,
+           NPairKokkosHalffullNewtonTrimDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,1,1> NPairKokkosHalffullNewtonTrimHost;
+NPairStyle(halffull/newton/trim/kk/host,
+           NPairKokkosHalffullNewtonTrimHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_HOST);
+
+typedef NPairHalffullKokkos<LMPDeviceType,1,1> NPairKokkosHalffullNewtonTrimDevice;
+NPairStyle(halffull/newton/skip/trim/kk/device,
+           NPairKokkosHalffullNewtonTrimDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,1,1> NPairKokkosHalffullNewtonTrimHost;
+NPairStyle(halffull/newton/skip/trim/kk/host,
+           NPairKokkosHalffullNewtonTrimHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_KOKKOS_HOST);
+
+// Newtoff
+
+typedef NPairHalffullKokkos<LMPDeviceType,0,1> NPairKokkosHalffullNewtoffTrimDevice;
+NPairStyle(halffull/newtoff/trim/kk/device,
+           NPairKokkosHalffullNewtoffTrimDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,0,1> NPairKokkosHalffullNewtoffTrimHost;
+NPairStyle(halffull/newtoff/trim/kk/host,
+           NPairKokkosHalffullNewtoffTrimHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_HOST);
+
+typedef NPairHalffullKokkos<LMPDeviceType,0,1> NPairKokkosHalffullNewtoffTrimDevice;
+NPairStyle(halffull/newtoff/skip/trim/kk/device,
+           NPairKokkosHalffullNewtoffTrimDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,0,1> NPairKokkosHalffullNewtoffTrimHost;
+NPairStyle(halffull/newtoff/skip/trim/kk/host,
+           NPairKokkosHalffullNewtoffTrimHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP |  NP_TRIM | NP_KOKKOS_HOST);
+
+//************ Ghost **************
+
+// Newton
+
+typedef NPairHalffullKokkos<LMPDeviceType,1,1> NPairKokkosHalffullNewtonGhostTrimDevice;
+NPairStyle(halffull/newton/ghost/trim/kk/device,
+           NPairKokkosHalffullNewtonGhostTrimDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,1,1> NPairKokkosHalffullNewtonTrimHost;
+NPairStyle(halffull/newton/ghost/trim/kk/host,
+           NPairKokkosHalffullNewtonTrimHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_HOST);
+
+typedef NPairHalffullKokkos<LMPDeviceType,1,1> NPairKokkosHalffullNewtonGhostTrimDevice;
+NPairStyle(halffull/newton/skip/ghost/trim/kk/device,
+           NPairKokkosHalffullNewtonGhostTrimDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,1,1> NPairKokkosHalffullNewtonTrimHost;
+NPairStyle(halffull/newton/skip/ghost/trim/kk/host,
+           NPairKokkosHalffullNewtonTrimHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_HOST);
+
+// Newtoff
+
+typedef NPairHalffullKokkos<LMPDeviceType,0,1> NPairKokkosHalffullNewtoffGhostTrimDevice;
+NPairStyle(halffull/newtoff/ghost/trim/kk/device,
+           NPairKokkosHalffullNewtoffGhostTrimDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,0,1> NPairKokkosHalffullNewtoffTrimHost;
+NPairStyle(halffull/newtoff/ghost/trim/kk/host,
+           NPairKokkosHalffullNewtoffTrimHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_HOST);
+
+typedef NPairHalffullKokkos<LMPDeviceType,0,1> NPairKokkosHalffullNewtoffGhostTrimDevice;
+NPairStyle(halffull/newtoff/skip/ghost/trim/kk/device,
+           NPairKokkosHalffullNewtoffGhostTrimDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,0,1> NPairKokkosHalffullNewtoffTrimHost;
+NPairStyle(halffull/newtoff/skip/ghost/trim/kk/host,
+           NPairKokkosHalffullNewtoffTrimHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_HOST);
 // clang-format on
 #else
 
@@ -132,7 +244,7 @@ namespace LAMMPS_NS {
 
 struct TagNPairHalffullCompute{};
 
-template<class DeviceType, int NEWTON>
+template<class DeviceType, int NEWTON, int TRIM>
 class NPairHalffullKokkos : public NPair {
  public:
   typedef DeviceType device_type;
@@ -146,6 +258,7 @@ class NPairHalffullKokkos : public NPair {
 
  private:
   int nlocal;
+  double cutsq_custom;
 
   typename AT::t_x_array_randomread x;
 
diff --git a/src/KOKKOS/npair_trim_kokkos.cpp b/src/KOKKOS/npair_trim_kokkos.cpp
new file mode 100644
index 0000000000..bd2761f40c
--- /dev/null
+++ b/src/KOKKOS/npair_trim_kokkos.cpp
@@ -0,0 +1,196 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Trimright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_trim_kokkos.h"
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "neigh_list_kokkos.h"
+#include "my_page.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+NPairTrimKokkos<DeviceType>::NPairTrimKokkos(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   create list which is simply a copy of parent list
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NPairTrimKokkos<DeviceType>::build(NeighList *list)
+{
+  NeighList *listcopy = list->listcopy;
+
+  cutsq_custom = cutoff_custom*cutoff_custom;
+
+  if (list->kokkos) {
+    if (!listcopy->kokkos)
+      error->all(FLERR,"Cannot trim non-Kokkos neighbor list to Kokkos neighbor list");
+    trim_to_kokkos(list);
+  } else {
+    if (!listcopy->kokkos)
+      error->all(FLERR,"Missing Kokkos neighbor list for trim");
+    trim_to_cpu(list);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NPairTrimKokkos<DeviceType>::trim_to_kokkos(NeighList *list)
+{
+  x = atomKK->k_x.view<DeviceType>();
+  atomKK->sync(execution_space,X_MASK);
+
+  cutsq_custom = cutoff_custom*cutoff_custom;
+
+  NeighListKokkos<DeviceType>* k_list_copy = static_cast<NeighListKokkos<DeviceType>*>(list->listcopy);
+  d_ilist_copy = k_list_copy->d_ilist;
+  d_numneigh_copy = k_list_copy->d_numneigh;
+  d_neighbors_copy = k_list_copy->d_neighbors;
+  int inum_copy = list->listcopy->inum;
+  if (list->ghost) inum_copy += list->listcopy->gnum;
+
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  k_list->maxneighs = k_list_copy->maxneighs; // simple, but could be made more memory efficient
+  k_list->grow(atom->nmax);
+  d_ilist = k_list->d_ilist;
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+
+  // loop over parent list and trim
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagNPairTrim>(0,inum_copy),*this);
+  copymode = 0;
+
+  list->inum = k_list_copy->inum;
+  list->gnum = k_list_copy->gnum;
+
+  k_list->k_ilist.template modify<DeviceType>();
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NPairTrimKokkos<DeviceType>::operator()(TagNPairTrim, const int &ii) const {
+  int n = 0;
+
+  const int i = d_ilist_copy(ii);
+  const double xtmp = x(i,0);
+  const double ytmp = x(i,1);
+  const double ztmp = x(i,2);
+
+  // loop over copy neighbor list
+
+  const int jnum = d_numneigh_copy(i);
+  const AtomNeighbors neighbors_i = AtomNeighbors(&d_neighbors(i,0),d_numneigh(i),
+                                                  &d_neighbors(i,1)-&d_neighbors(i,0));
+
+  for (int jj = 0; jj < jnum; jj++) {
+    const int joriginal = d_neighbors_copy(i,jj);
+    const int j = joriginal & NEIGHMASK;
+
+    const double delx = xtmp - x(j,0);
+    const double dely = ytmp - x(j,1);
+    const double delz = ztmp - x(j,2);
+    const double rsq = delx*delx + dely*dely + delz*delz;
+
+    if (rsq > cutsq_custom) continue;
+
+    neighbors_i(n++) = joriginal;
+  }
+
+  d_numneigh(i) = n;
+  d_ilist(ii) = i;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NPairTrimKokkos<DeviceType>::trim_to_cpu(NeighList *list)
+{
+  NeighList *listcopy = list->listcopy;
+  NeighListKokkos<DeviceType>* listcopy_kk = (NeighListKokkos<DeviceType>*) listcopy;
+
+  listcopy_kk->k_ilist.template sync<LMPHostType>();
+
+  double** x = atom->x;
+
+  int inum = listcopy->inum;
+  int gnum = listcopy->gnum;
+  int inum_all = inum;
+  if (list->ghost) inum_all += gnum;
+  auto h_ilist = listcopy_kk->k_ilist.h_view;
+  auto h_numneigh = Kokkos::create_mirror_view_and_copy(LMPHostType(),listcopy_kk->d_numneigh);
+  auto h_neighbors = Kokkos::create_mirror_view_and_copy(LMPHostType(),listcopy_kk->d_neighbors);
+
+  list->inum = inum;
+  list->gnum = gnum;
+  auto ilist = list->ilist;
+  auto numneigh = list->numneigh;
+
+  // Kokkos neighbor data is stored differently than regular CPU,
+  //  must loop over lists
+
+  int *neighptr;
+  int **firstneigh = list->firstneigh;
+  MyPage<int> *ipage = list->ipage;
+  ipage->reset();
+
+  for (int ii = 0; ii < inum_all; ii++) {
+    int n = 0;
+    neighptr = ipage->vget();
+
+    const int i = h_ilist[ii];
+    ilist[ii] = i;
+    const double xtmp = x[i][0];
+    const double ytmp = x[i][1];
+    const double ztmp = x[i][2];
+
+    // loop over Kokkos neighbor list
+
+    const int jnum = h_numneigh[i];
+
+    for (int jj = 0; jj < jnum; jj++) {
+      const int joriginal = h_neighbors(i,jj);
+
+      const int j = joriginal & NEIGHMASK;
+
+      const double delx = xtmp - x[j][0];
+      const double dely = ytmp - x[j][1];
+      const double delz = ztmp - x[j][2];
+      const double rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq > cutsq_custom) continue;
+
+      neighptr[n++] = joriginal;
+    }
+
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage->vgot(n);
+    if (ipage->status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+}
+
+namespace LAMMPS_NS {
+template class NPairTrimKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class NPairTrimKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/npair_trim_kokkos.h b/src/KOKKOS/npair_trim_kokkos.h
new file mode 100644
index 0000000000..67b60f7337
--- /dev/null
+++ b/src/KOKKOS/npair_trim_kokkos.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Trimright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(trim/kk/device,
+           NPairTrimKokkos<LMPDeviceType>,
+           NP_COPY | NP_TRIM | NP_KOKKOS_DEVICE);
+
+NPairStyle(trim/kk/host,
+           NPairTrimKokkos<LMPHostType>,
+           NP_COPY | NP_TRIM | NP_KOKKOS_HOST);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_NPAIR_TRIM_KOKKOS_H
+#define LMP_NPAIR_TRIM_KOKKOS_H
+
+#include "npair.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagNPairTrim{};
+
+template<class DeviceType>
+class NPairTrimKokkos : public NPair {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  NPairTrimKokkos(class LAMMPS *);
+  void build(class NeighList *) override;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNPairTrim, const int&) const;
+
+ private:
+  double cutsq_custom;
+
+  typename AT::t_x_array_randomread x;
+
+  typename AT::t_neighbors_2d_const d_neighbors_copy;
+  typename AT::t_int_1d_const d_ilist_copy;
+  typename AT::t_int_1d_const d_numneigh_copy;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d d_ilist;
+  typename AT::t_int_1d d_numneigh;
+
+  void trim_to_kokkos(class NeighList *);
+  void trim_to_cpu(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index dc76b242e9..3fbbd81d2e 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -48,6 +48,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
   respamiddle = 0;
   respainner = 0;
   copy = 0;
+  trim = 0;
   copymode = 0;
 
   // ptrs
@@ -97,7 +98,8 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
 NeighList::~NeighList()
 {
   if (copymode) return;
-  if (!copy) {
+
+  if (!copy || trim || kk2cpu) {
     memory->destroy(ilist);
     memory->destroy(numneigh);
     memory->sfree(firstneigh);
@@ -144,6 +146,7 @@ void NeighList::post_constructor(NeighRequest *nq)
   respamiddle = nq->respamiddle;
   respainner = nq->respainner;
   copy = nq->copy;
+  trim = nq->trim;
   id = nq->id;
 
   if (nq->copy) {
diff --git a/src/neigh_list.h b/src/neigh_list.h
index abd9b8205e..9b1bc238e6 100644
--- a/src/neigh_list.h
+++ b/src/neigh_list.h
@@ -42,6 +42,7 @@ class NeighList : protected Pointers {
   int respamiddle;    // 1 if there is also a rRespa middle list
   int respainner;     // 1 if there is also a rRespa inner list
   int copy;           // 1 if this list is copied from another list
+  int trim;           // 1 if this list is trimmed from another list
   int kk2cpu;         // 1 if this list is copied from Kokkos to CPU
   int copymode;       // 1 if this is a Kokkos on-device copy
   int id;             // copied from neighbor list request
diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp
index f859ca0fd4..37da50eaea 100644
--- a/src/neigh_request.cpp
+++ b/src/neigh_request.cpp
@@ -86,6 +86,7 @@ NeighRequest::NeighRequest(LAMMPS *_lmp) : Pointers(_lmp)
   skiplist = -1;
   off2on = 0;
   copy = 0;
+  trim = 0;
   copylist = -1;
   halffull = 0;
   halffulllist = -1;
diff --git a/src/neigh_request.h b/src/neigh_request.h
index 71c5987dbe..9dfc03f7f0 100644
--- a/src/neigh_request.h
+++ b/src/neigh_request.h
@@ -102,6 +102,7 @@ class NeighRequest : protected Pointers {
   int off2on;      // 1 if this is newton on list, but skips from off list
 
   int copy;        // 1 if this list copied from another list
+  int trim;        // 1 if this list copied from another list and then trimmed
   int copylist;    // index of list to copy from
 
   int halffull;        // 1 if half list computed from another full list
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 560392ae6d..d5b4915f82 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -162,6 +162,7 @@ pairclass(nullptr), pairnames(nullptr), pairmasks(nullptr)
 
   nrequest = maxrequest = 0;
   requests = nullptr;
+  j_sorted = nullptr;
 
   old_nrequest = 0;
   old_requests = nullptr;
@@ -254,6 +255,8 @@ Neighbor::~Neighbor()
     if (old_requests[i]) delete old_requests[i];
   memory->sfree(old_requests);
 
+  delete[] j_sorted;
+
   delete[] binclass;
   delete[] binnames;
   delete[] binmasks;
@@ -827,6 +830,10 @@ int Neighbor::init_pair()
                    "with ghost info");
   }
 
+  // sort requests by cutoff distance for trimming
+
+  sort_requests();
+
   // morph requests in various ways
   // purpose is to avoid duplicate or inefficient builds
   // may add new requests if a needed request to derive from does not exist
@@ -840,7 +847,7 @@ int Neighbor::init_pair()
   //   (3) after (2), b/c it adjusts lists created by (2)
   //   (4) after (2) and (3),
   //       b/c (2) may create new full lists, (3) may change them
-  //   (5) last, after all lists are finalized, so all possible copies found
+  //   (5) last, after all lists are finalized, so all possible copies/trims found
 
   int nrequest_original = nrequest;
 
@@ -848,7 +855,7 @@ int Neighbor::init_pair()
   morph_skip();
   morph_granular();     // this method can change flags set by requestor
   morph_halffull();
-  morph_copy();
+  morph_copy_trim();
 
   // create new lists, one per request including added requests
   // wait to allocate initial pages until copy lists are detected
@@ -1007,8 +1014,8 @@ int Neighbor::init_pair()
   // allocate initial pages for each list, except if copy flag set
 
   for (i = 0; i < nlist; i++) {
-    if (lists[i]->copy && !lists[i]->kk2cpu)
-        continue;
+    if (lists[i]->copy && !lists[i]->trim && !lists[i]->kk2cpu)
+      continue;
     lists[i]->setup_pages(pgsize,oneatom);
   }
 
@@ -1020,7 +1027,7 @@ int Neighbor::init_pair()
 
   int maxatom = atom->nmax;
   for (i = 0; i < nlist; i++) {
-    if (neigh_pair[i] && (!lists[i]->copy || lists[i]->kk2cpu))
+    if (neigh_pair[i] && (!lists[i]->copy || lists[i]->trim || lists[i]->kk2cpu))
       lists[i]->grow(maxatom,maxatom);
   }
 
@@ -1092,6 +1099,42 @@ int Neighbor::init_pair()
   return same;
 }
 
+/* ----------------------------------------------------------------------
+   sort NeighRequests by cutoff distance
+    to find smallest list for trimming
+------------------------------------------------------------------------- */
+
+void Neighbor::sort_requests()
+{
+  NeighRequest *jrq;
+  int i,j,jmin;
+  double jcut;
+
+  delete[] j_sorted;
+  j_sorted = new int[nrequest];
+
+  for (i = 0; i < nrequest; i++)
+    j_sorted[i] = i;
+
+  for (i = 0; i < nrequest; i++) {
+    double cutoff_min = cutneighmax;
+
+    for (j = i; j < nrequest; j++) {
+      jrq = requests[j_sorted[j]];
+      if (jrq->cut) jcut = jrq->cutoff;
+      else jcut = cutneighmax;
+
+      if (jcut <= cutoff_min) {
+        cutoff_min = jcut;
+        jmin = j;
+      }
+    }
+    int tmp = j_sorted[i];
+    j_sorted[i] = jmin;
+    j_sorted[jmin] = tmp;
+  }
+}
+
 /* ----------------------------------------------------------------------
    scan NeighRequests to set additional flags:
    custom cutoff lists and accelerator lists
@@ -1104,10 +1147,23 @@ void Neighbor::morph_unique()
   for (int i = 0; i < nrequest; i++) {
     irq = requests[i];
 
-    // if cut flag set by requestor, set unique flag
+    // if cut flag set by requestor and cutoff is different than default,
+    //  set unique flag, otherwise unset cut flag
     // this forces Pair,Stencil,Bin styles to be instantiated separately
+    // also add skin to cutoff of perpetual lists
 
-    if (irq->cut) irq->unique = 1;
+    if (irq->cut) {
+      if (!irq->occasional)
+        irq->cutoff += skin;
+
+      if (irq->cutoff != cutneighmax) {
+        irq->unique = 1;
+
+      } else {
+        irq->cut = 0;
+        irq->cutoff = 0.0;
+      } 
+    }
 
     // avoid flagging a neighbor list as both INTEL and OPENMP
 
@@ -1292,8 +1348,9 @@ void Neighbor::morph_granular()
 
 void Neighbor::morph_halffull()
 {
-  int i,j;
+  int i,j,jj,jmin;
   NeighRequest *irq,*jrq;
+  double icut,jcut;
 
   for (i = 0; i < nrequest; i++) {
     irq = requests[i];
@@ -1309,8 +1366,10 @@ void Neighbor::morph_halffull()
 
     // check all other lists
 
-    for (j = 0; j < nrequest; j++) {
-      if (i == j) continue;
+    for (jj = 0; jj < nrequest; jj++) {
+      if (irq->cut) j = j_sorted[jj];
+      else j = jj;
+
       jrq = requests[j];
 
       // can only derive from a perpetual full list
@@ -1319,10 +1378,20 @@ void Neighbor::morph_halffull()
       if (jrq->occasional) continue;
       if (!jrq->full) continue;
 
+      // trim a list with longer cutoff
+
+      if (irq->cut) icut = irq->cutoff;
+      else icut = cutneighmax;
+
+      if (jrq->cut) jcut = jrq->cutoff;
+      else jcut = cutneighmax;
+
+      if (icut > jcut) continue;
+      else if (icut != jcut) irq->trim = 1;
+
       // these flags must be same,
       //   else 2 lists do not store same pairs
       //   or their data structures are different
-      // this includes custom cutoff set by requestor
 
       if (irq->ghost != jrq->ghost) continue;
       if (irq->size != jrq->size) continue;
@@ -1333,8 +1402,6 @@ void Neighbor::morph_halffull()
       if (irq->kokkos_host != jrq->kokkos_host) continue;
       if (irq->kokkos_device != jrq->kokkos_device) continue;
       if (irq->ssa != jrq->ssa) continue;
-      if (irq->cut != jrq->cut) continue;
-      if (irq->cutoff != jrq->cutoff) continue;
 
       // skip flag must be same
       // if both are skip lists, skip info must match
@@ -1349,22 +1416,23 @@ void Neighbor::morph_halffull()
 
     // if matching list exists, point to it
 
-    if (j < nrequest) {
+    if (jj < nrequest) {
       irq->halffull = 1;
       irq->halffulllist = j;
-    }
+    } else irq->trim = 0;
   }
 }
 
 /* ----------------------------------------------------------------------
-   scan NeighRequests for possible copies
-   if 2 requests match, turn one into a copy of the other
+   scan NeighRequests for possible copies or trims
+   if 2 requests match, turn one into a copy or trim of the other
 ------------------------------------------------------------------------- */
 
-void Neighbor::morph_copy()
+void Neighbor::morph_copy_trim()
 {
-  int i,j,inewton,jnewton;
+  int i,j,jj,jmin,inewton,jnewton;
   NeighRequest *irq,*jrq;
+  double icut,jcut;
 
   for (i = 0; i < nrequest; i++) {
     irq = requests[i];
@@ -1375,7 +1443,10 @@ void Neighbor::morph_copy()
 
     // check all other lists
 
-    for (j = 0; j < nrequest; j++) {
+    for (jj = 0; jj < nrequest; jj++) {
+      if (irq->cut) j = j_sorted[jj];
+      else j = jj;
+
       if (i == j) continue;
       jrq = requests[j];
 
@@ -1383,13 +1454,24 @@ void Neighbor::morph_copy()
 
       if (jrq->copy && jrq->copylist == i) continue;
 
+      // trim a list with longer cutoff
+
+      if (irq->cut) icut = irq->cutoff;
+      else icut = cutneighmax;
+
+      if (jrq->cut) jcut = jrq->cutoff;
+      else jcut = cutneighmax;
+
+      if (icut > jcut) continue;
+      else if (icut != jcut) irq->trim = 1;
+
       // other list (jrq) to copy from must be perpetual
       // list that becomes a copy list (irq) can be perpetual or occasional
       // if both lists are perpetual, require j < i
       //   to prevent circular dependence with 3 or more copies of a list
 
       if (jrq->occasional) continue;
-      if (!irq->occasional && j > i) continue;
+      if (!irq->occasional && !irq->cut && j > i) continue;
 
       // both lists must be half, or both full
 
@@ -1418,7 +1500,6 @@ void Neighbor::morph_copy()
       // these flags must be same,
       //   else 2 lists do not store same pairs
       //   or their data structures are different
-      // this includes custom cutoff set by requestor
       // no need to check omp b/c it stores same pairs
       // NOTE: need check for 2 Kokkos flags?
 
@@ -1429,8 +1510,6 @@ void Neighbor::morph_copy()
       if (irq->kokkos_host && !jrq->kokkos_host) continue;
       if (irq->kokkos_device && !jrq->kokkos_device) continue;
       if (irq->ssa != jrq->ssa) continue;
-      if (irq->cut != jrq->cut) continue;
-      if (irq->cutoff != jrq->cutoff) continue;
 
       // skip flag must be same
       // if both are skip lists, skip info must match
@@ -1446,11 +1525,11 @@ void Neighbor::morph_copy()
     // turn list I into a copy of list J
     // do not copy a list from another copy list, but from its parent list
 
-    if (j < nrequest) {
+    if (jj < nrequest) {
       irq->copy = 1;
       if (jrq->copy) irq->copylist = jrq->copylist;
       else irq->copylist = j;
-    }
+    } else irq->trim = 0;
   }
 }
 
@@ -1664,9 +1743,12 @@ void Neighbor::print_pairwise_info()
 
     // order these to get single output of most relevant
 
-    if (rq->copy)
-      out += fmt::format(", copy from ({})",rq->copylist+1);
-    else if (rq->halffull)
+    if (rq->copy) {
+      if (rq->trim)
+        out += fmt::format(", trim from ({})",rq->copylist+1);
+      else
+        out += fmt::format(", copy from ({})",rq->copylist+1);
+    } else if (rq->halffull)
       out += fmt::format(", half/full from ({})",rq->halffulllist+1);
     else if (rq->skip)
       out += fmt::format(", skip from ({})",rq->skiplist+1);
@@ -1968,10 +2050,12 @@ int Neighbor::choose_pair(NeighRequest *rq)
     //       pairnames[i],pairmasks[i]);
 
     // if copy request, no further checks needed, just return or continue
-    // Kokkos device/host flags must also match in order to copy
+    // Trim and Kokkos device/host flags must also match in order to copy
 
     if (rq->copy) {
       if (!(mask & NP_COPY)) continue;
+      if (rq->trim)
+        if (!rq->trim != !(mask & NP_TRIM)) continue;
       if (rq->kokkos_device || rq->kokkos_host) {
         if (!rq->kokkos_device != !(mask & NP_KOKKOS_DEVICE)) continue;
         if (!rq->kokkos_host != !(mask & NP_KOKKOS_HOST)) continue;
@@ -2023,6 +2107,8 @@ int Neighbor::choose_pair(NeighRequest *rq)
 
     if (!rq->skip != !(mask & NP_SKIP)) continue;
 
+    if (!rq->trim != !(mask & NP_TRIM)) continue;
+
     if (!rq->halffull != !(mask & NP_HALF_FULL)) continue;
     if (!rq->off2on != !(mask & NP_OFF2ON)) continue;
 
@@ -2327,7 +2413,7 @@ void Neighbor::build(int topoflag)
 
   for (i = 0; i < npair_perpetual; i++) {
     m = plist[i];
-    if (!lists[m]->copy || lists[m]->kk2cpu)
+    if (!lists[m]->copy || lists[m]->trim || lists[m]->kk2cpu)
       lists[m]->grow(nlocal,nall);
     neigh_pair[m]->build_setup();
     neigh_pair[m]->build(lists[m]);
@@ -2418,7 +2504,7 @@ void Neighbor::build_one(class NeighList *mylist, int preflag)
 
   // build the list
 
-  if (!mylist->copy || mylist->kk2cpu)
+  if (!mylist->copy || mylist->trim || mylist->kk2cpu)
     mylist->grow(atom->nlocal,atom->nlocal+atom->nghost);
   np->build_setup();
   np->build(mylist);
diff --git a/src/neighbor.h b/src/neighbor.h
index 3492693766..7d1711c149 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -94,6 +94,7 @@ class Neighbor : protected Pointers {
   NeighList **lists;
   NeighRequest **requests;        // from Pair,Fix,Compute,Command classes
   NeighRequest **old_requests;    // copy of requests to compare to
+  int* j_sorted;                  // index of requests sorted by cutoff distance
 
   // data from topology neighbor lists
 
@@ -245,11 +246,13 @@ class Neighbor : protected Pointers {
   int init_pair();
   virtual void init_topology();
 
+  void sort_requests();
+
   void morph_unique();
   void morph_skip();
   void morph_granular();
   void morph_halffull();
-  void morph_copy();
+  void morph_copy_trim();
 
   void print_pairwise_info();
   void requests_new2old();
@@ -323,7 +326,8 @@ namespace NeighConst {
     NP_SKIP = 1 << 22,
     NP_HALF_FULL = 1 << 23,
     NP_OFF2ON = 1 << 24,
-    NP_MULTI_OLD = 1 << 25
+    NP_MULTI_OLD = 1 << 25,
+    NP_TRIM = 1 << 26
   };
 
   enum {
diff --git a/src/npair_halffull_newtoff_trim.cpp b/src/npair_halffull_newtoff_trim.cpp
new file mode 100644
index 0000000000..28b285ddf3
--- /dev/null
+++ b/src/npair_halffull_newtoff_trim.cpp
@@ -0,0 +1,101 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_halffull_newtoff_trim.h"
+
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalffullNewtoffTrim::NPairHalffullNewtoffTrim(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   build half list from full list
+   pair stored once if i,j are both owned and i < j
+   pair stored by me if j is ghost (also stored by proc owning j)
+   works if full list is a skip list
+   works for owned (non-ghost) list, also for ghost list
+   if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
+------------------------------------------------------------------------- */
+
+void NPairHalffullNewtoffTrim::build(NeighList *list)
+{
+  int i, j, ii, jj, n, jnum, joriginal;
+  int *neighptr, *jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  MyPage<int> *ipage = list->ipage;
+
+  int *ilist_full = list->listfull->ilist;
+  int *numneigh_full = list->listfull->numneigh;
+  int **firstneigh_full = list->listfull->firstneigh;
+  int inum_full = list->listfull->inum;
+  if (list->ghost) inum_full += list->listfull->gnum;
+
+  int inum = 0;
+  ipage->reset();
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  // loop over atoms in full list
+
+  for (ii = 0; ii < inum_full; ii++) {
+    n = 0;
+    neighptr = ipage->vget();
+
+    // loop over parent full list
+
+    i = ilist_full[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    jlist = firstneigh_full[i];
+    jnum = numneigh_full[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+      if (j > i) {
+        delx = xtmp - x[j][0];
+        dely = ytmp - x[j][1];
+        delz = ztmp - x[j][2];
+        rsq = delx * delx + dely * dely + delz * delz;
+
+        if (rsq > cutsq_custom) continue;
+
+        neighptr[n++] = joriginal;
+      }
+    }
+
+    ilist[inum++] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage->vgot(n);
+    if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
+  }
+
+  list->inum = inum;
+  if (list->ghost) list->gnum = list->listfull->gnum;
+}
diff --git a/src/npair_halffull_newtoff_trim.h b/src/npair_halffull_newtoff_trim.h
new file mode 100644
index 0000000000..a5e39e4800
--- /dev/null
+++ b/src/npair_halffull_newtoff_trim.h
@@ -0,0 +1,54 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newtoff/trim,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_TRIM);
+
+NPairStyle(halffull/newtoff/skip/trim,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM);
+
+NPairStyle(halffull/newtoff/ghost/trim,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM);
+
+NPairStyle(halffull/newtoff/skip/ghost/trim,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_TRIM);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_NEWTOFF_TRIM_H
+#define LMP_NPAIR_HALFFULL_NEWTOFF_TRIM_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalffullNewtoffTrim : public NPair {
+ public:
+  NPairHalffullNewtoffTrim(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/npair_halffull_newton_trim.cpp b/src/npair_halffull_newton_trim.cpp
new file mode 100644
index 0000000000..89a28e81ae
--- /dev/null
+++ b/src/npair_halffull_newton_trim.cpp
@@ -0,0 +1,108 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_halffull_newton_trim.h"
+
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalffullNewtonTrim::NPairHalffullNewtonTrim(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   build half list from full list
+   pair stored once if i,j are both owned and i < j
+   if j is ghost, only store if j coords are "above and to the right" of i
+   works if full list is a skip list
+------------------------------------------------------------------------- */
+
+void NPairHalffullNewtonTrim::build(NeighList *list)
+{
+  int i,j,ii,jj,n,jnum,joriginal;
+  int *neighptr,*jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  MyPage<int> *ipage = list->ipage;
+
+  int *ilist_full = list->listfull->ilist;
+  int *numneigh_full = list->listfull->numneigh;
+  int **firstneigh_full = list->listfull->firstneigh;
+  int inum_full = list->listfull->inum;
+
+  int inum = 0;
+  ipage->reset();
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  // loop over parent full list
+
+  for (ii = 0; ii < inum_full; ii++) {
+    n = 0;
+    neighptr = ipage->vget();
+
+    i = ilist_full[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    // loop over full neighbor list
+
+    jlist = firstneigh_full[i];
+    jnum = numneigh_full[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+      if (j < nlocal) {
+        if (i > j) continue;
+      } else {
+        if (x[j][2] < ztmp) continue;
+        if (x[j][2] == ztmp) {
+          if (x[j][1] < ytmp) continue;
+          if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
+        }
+      }
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq > cutsq_custom) continue;      
+
+      neighptr[n++] = joriginal;
+    }
+
+    ilist[inum++] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage->vgot(n);
+    if (ipage->status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+
+  list->inum = inum;
+}
diff --git a/src/npair_halffull_newton_trim.h b/src/npair_halffull_newton_trim.h
new file mode 100644
index 0000000000..344ed618a8
--- /dev/null
+++ b/src/npair_halffull_newton_trim.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newton/trim,
+           NPairHalffullNewtonTrim,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
+           NP_ORTHO | NP_TRI | NP_TRIM);
+
+NPairStyle(halffull/newton/skip/trim,
+           NPairHalffullNewtonTrim,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_NEWTON_TRIM_H
+#define LMP_NPAIR_HALFFULL_NEWTON_TRIM_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalffullNewtonTrim : public NPair {
+ public:
+  NPairHalffullNewtonTrim(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/npair_trim.cpp b/src/npair_trim.cpp
new file mode 100644
index 0000000000..5d854b745e
--- /dev/null
+++ b/src/npair_trim.cpp
@@ -0,0 +1,92 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Trimright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_trim.h"
+#include "neigh_list.h"
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairTrim::NPairTrim(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   create list which is a trimmed version of parent list
+------------------------------------------------------------------------- */
+
+void NPairTrim::build(NeighList *list)
+{
+  NeighList *listcopy = list->listcopy;
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  int i,j,ii,jj,n,jnum,joriginal;
+  int *neighptr,*jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  MyPage<int> *ipage = list->ipage;
+  ipage->reset();
+
+  int *ilist_copy = listcopy->ilist;
+  int *numneigh_copy = listcopy->numneigh;
+  int **firstneigh_copy = listcopy->firstneigh;
+  int inum = listcopy->inum;
+
+  list->inum = inum;
+  list->gnum = listcopy->gnum;
+
+  for (ii = 0; ii < inum; ii++) {
+    n = 0;
+    neighptr = ipage->vget();
+
+    const int i = ilist_copy[ii];
+    ilist[i] = i;
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    // loop over copy list with larger cutoff and trim to shorter cutoff
+
+    jlist = firstneigh_copy[i];
+    jnum = numneigh_copy[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq > cutsq_custom) continue;
+
+      neighptr[n++] = joriginal;
+    }
+
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage->vgot(n);
+    if (ipage->status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+}
diff --git a/src/npair_trim.h b/src/npair_trim.h
new file mode 100644
index 0000000000..d8510051c8
--- /dev/null
+++ b/src/npair_trim.h
@@ -0,0 +1,38 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Trimright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(trim,
+           NPairTrim,
+           NP_COPY | NP_TRIM);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_TRIM_H
+#define LMP_NPAIR_TRIM_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairTrim : public NPair {
+ public:
+  NPairTrim(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/pair.cpp b/src/pair.cpp
index 5ce4dc2d32..d41e7b706c 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -204,6 +204,10 @@ void Pair::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg],"nofdotr") == 0) {
       no_virial_fdotr_compute = 1;
       ++iarg;
+    } else if (strcmp(arg[iarg],"neigh/trim") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      trim_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
     } else error->all(FLERR,"Illegal pair_modify command");
   }
 }
diff --git a/src/pair.h b/src/pair.h
index 5bad9e14a3..4a997addb6 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -82,6 +82,7 @@ class Pair : protected Pointers {
   int tail_flag;          // pair_modify flag for LJ tail correction
   double etail, ptail;    // energy/pressure tail corrections
   double etail_ij, ptail_ij;
+  int trim_flag;          // pair_modify flag for trimming neigh list
 
   int evflag;    // energy,virial settings
   int eflag_either, eflag_global, eflag_atom;
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index f4043bcdf9..3af497ca15 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -35,12 +35,13 @@ using namespace LAMMPS_NS;
 
 PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
   styles(nullptr), keywords(nullptr), multiple(nullptr), nmap(nullptr),
-  map(nullptr), special_lj(nullptr), special_coul(nullptr), compute_tally(nullptr)
+  map(nullptr), special_lj(nullptr), special_coul(nullptr), compute_tally(nullptr), cutmax_style(nullptr)
 {
   nstyles = 0;
 
   outerflag = 0;
   respaflag = 0;
+  style_cutoff_flag = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -56,6 +57,8 @@ PairHybrid::~PairHybrid()
     }
   }
   delete[] styles;
+  if (style_cutoff_flag)
+    delete[] cutmax_style;
   delete[] keywords;
   delete[] multiple;
 
@@ -298,6 +301,10 @@ void PairHybrid::settings(int narg, char **arg)
   // allocate list of sub-styles as big as possibly needed if no extra args
 
   styles = new Pair *[narg];
+  if (style_cutoff_flag) {
+    cutmax_style = new double[narg];
+    memset(cutmax_style, 0.0, narg*sizeof(double));
+  }
   keywords = new char *[narg];
   multiple = new int[narg];
 
@@ -716,6 +723,23 @@ double PairHybrid::init_one(int i, int j)
       ptail_ij += styles[map[i][j][k]]->ptail_ij;
     }
     cutmax = MAX(cutmax,cut);
+
+    if (style_cutoff_flag) {
+      int istyle;
+      for (istyle = 0; istyle < nstyles; istyle++)
+        if (styles[istyle] == styles[map[i][j][k]]) break;
+
+      if (cut > cutmax_style[istyle]) {
+        cutmax_style[istyle] = cut;
+
+        for (auto &request : neighbor->get_pair_requests()) {
+          if (styles[istyle] == request->get_requestor() && styles[istyle]->trim_flag) {
+            request->set_cutoff(cutmax_style[istyle]);
+            break;
+          }
+        }
+      }
+    }
   }
 
   return cutmax;
@@ -778,6 +802,10 @@ void PairHybrid::read_restart(FILE *fp)
   delete[] compute_tally;
 
   styles = new Pair*[nstyles];
+  if (style_cutoff_flag) {
+    cutmax_style = new double[nstyles];
+    memset(cutmax_style, 0.0, nstyles*sizeof(double));
+  }
   keywords = new char*[nstyles];
   multiple = new int[nstyles];
 
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 84056f1e79..97bb01d8e7 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -68,10 +68,12 @@ class PairHybrid : public Pair {
   double radii2cut(double, double) override;
 
  protected:
-  int nstyles;        // # of sub-styles
-  Pair **styles;      // list of Pair style classes
-  char **keywords;    // style name of each Pair style
-  int *multiple;      // 0 if style used once, else Mth instance
+  int nstyles;           // # of sub-styles
+  Pair **styles;         // list of Pair style classes
+  int style_cutoff_flag; // 1 if build a separate neigh list for each style
+  double *cutmax_style;  // max cutoff for each style
+  char **keywords;       // style name of each Pair style
+  int *multiple;         // 0 if style used once, else Mth instance
 
   int outerflag;    // toggle compute() when invoked by outer()
   int respaflag;    // 1 if different substyles are assigned to

From fcb60588116499e5e89249f25088a85e5cdb7943 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 16:51:11 -0600
Subject: [PATCH 549/585] More formatting

---
 src/ML-SNAP/compute_snap.cpp | 21 ++++++++++-----------
 1 file changed, 10 insertions(+), 11 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 515af28360..3200ecd756 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -522,21 +522,21 @@ void ComputeSnap::compute_array()
 
             for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 
-            // add to snap array for this proc
+              // add to snap array for this proc
 
-            // dBi/dRj
+              // dBi/dRj
 
-            snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
-            snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
-            snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
+              snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
+              snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
+              snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
 
-            // dBi/dRi
+              // dBi/dRi
 
-            snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
-            snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
-            snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
+              snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
+              snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
+              snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
+            }
           }
-        }
 
       } // loop over jj inside
 
@@ -592,7 +592,6 @@ void ComputeSnap::compute_array()
         }
       }
     }
-
   }
 
  // accumulate forces to global array

From ae615eb81552b3a342b69b572d93cd840beb736f Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 16:53:20 -0600
Subject: [PATCH 550/585] More whitespace in docs

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

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index f4d2983997..5efecd6738 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -77,7 +77,7 @@ Syntax
           *dinnerlist* = *ntypes* values of *Dinner* (distance units)
        *bikflag* value = *0* or *1* (only implemented for compute snap)
           *0* = descriptors are summed over atoms of each type
-          *1* = descriptors are listed separately for each atom 
+          *1* = descriptors are listed separately for each atom
        *dgradflag* value = *0* or *1* (only implemented for compute snap)
           *0* = descriptor gradients are summed over atoms of each type
           *1* = descriptor gradients are listed separately for each atom pair

From 5bca3fd0b013955c05f871ec9f1259267b6fbf57 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 17:00:52 -0600
Subject: [PATCH 551/585] Remove an output file

---
 examples/mliap/Ta06A.mliap.pytorch.model.pt | Bin 2087 -> 0 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 delete mode 100644 examples/mliap/Ta06A.mliap.pytorch.model.pt

diff --git a/examples/mliap/Ta06A.mliap.pytorch.model.pt b/examples/mliap/Ta06A.mliap.pytorch.model.pt
deleted file mode 100644
index fc2e10398ec6fae4978e37c11ac899615096ef7d..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

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From 3747a28774d2e66cff8410a71e13eedf619e25ef Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 17:04:20 -0600
Subject: [PATCH 552/585] Remove symbolic link directory

---
 python/lammps/__init__.py       |   49 -
 python/lammps/constants.py      |   48 -
 python/lammps/core.py           | 2097 -------------------------------
 python/lammps/data.py           |   92 --
 python/lammps/formats.py        |  227 ----
 python/lammps/mliap/__init__.py |   20 -
 python/lammps/mliap/loader.py   |   52 -
 python/lammps/mliap/pytorch.py  |  326 -----
 python/lammps/numpy_wrapper.py  |  483 -------
 python/lammps/pylammps.py       |  990 ---------------
 10 files changed, 4384 deletions(-)
 delete mode 100644 python/lammps/__init__.py
 delete mode 100644 python/lammps/constants.py
 delete mode 100644 python/lammps/core.py
 delete mode 100644 python/lammps/data.py
 delete mode 100644 python/lammps/formats.py
 delete mode 100644 python/lammps/mliap/__init__.py
 delete mode 100644 python/lammps/mliap/loader.py
 delete mode 100644 python/lammps/mliap/pytorch.py
 delete mode 100644 python/lammps/numpy_wrapper.py
 delete mode 100644 python/lammps/pylammps.py

diff --git a/python/lammps/__init__.py b/python/lammps/__init__.py
deleted file mode 100644
index fc35e45225..0000000000
--- a/python/lammps/__init__.py
+++ /dev/null
@@ -1,49 +0,0 @@
-"""
-LAMMPS module global members:
-
-.. data:: __version__
-
-   Numerical representation of the LAMMPS version this
-   module was taken from.  Has the same format as the
-   result of :py:func:`lammps.version`.
-"""
-
-from .constants import *                # lgtm [py/polluting-import]
-from .core import *                     # lgtm [py/polluting-import]
-from .data import *                     # lgtm [py/polluting-import]
-from .pylammps import *                 # lgtm [py/polluting-import]
-
-# convert installed module string version to numeric version
-def get_version_number():
-    import time
-    from os.path import join
-    from sys import version_info
-
-    # must report 0 when inside LAMMPS source tree
-    if __file__.find(join('python', 'lammps', '__init__.py')) > 0:
-        return 0
-
-    vstring = None
-    if version_info.major == 3 and version_info.minor >= 8:
-        from importlib.metadata import version, PackageNotFoundError
-        try:
-            vstring = version('lammps')
-        except PackageNotFoundError:
-            # nothing to do, ignore
-            pass
-
-    else:
-        from pkg_resources import get_distribution, DistributionNotFound
-        try:
-            vstring = get_distribution('lammps').version
-        except DistributionNotFound:
-            # nothing to do, ignore
-            pass
-
-    if not vstring:
-        return 0
-
-    t = time.strptime(vstring, "%Y.%m.%d")
-    return t.tm_year*10000 + t.tm_mon*100 + t.tm_mday
-
-__version__ = get_version_number()
diff --git a/python/lammps/constants.py b/python/lammps/constants.py
deleted file mode 100644
index a50d58b28f..0000000000
--- a/python/lammps/constants.py
+++ /dev/null
@@ -1,48 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-# various symbolic constants to be used
-# in certain calls to select data formats
-LAMMPS_AUTODETECT = None
-LAMMPS_INT    = 0
-LAMMPS_INT_2D  = 1
-LAMMPS_DOUBLE = 2
-LAMMPS_DOUBLE_2D = 3
-LAMMPS_INT64 = 4
-LAMMPS_INT64_2D = 5
-LAMMPS_STRING = 6
-
-# these must be kept in sync with the enums in library.h
-LMP_STYLE_GLOBAL = 0
-LMP_STYLE_ATOM   = 1
-LMP_STYLE_LOCAL  = 2
-
-LMP_TYPE_SCALAR  = 0
-LMP_TYPE_VECTOR  = 1
-LMP_TYPE_ARRAY   = 2
-LMP_SIZE_VECTOR  = 3
-LMP_SIZE_ROWS    = 4
-LMP_SIZE_COLS    = 5
-
-LMP_VAR_EQUAL = 0
-LMP_VAR_ATOM  = 1
-
-# -------------------------------------------------------------------------
-
-def get_ctypes_int(size):
-  from ctypes import c_int, c_int32, c_int64
-  if size == 4:
-    return c_int32
-  elif size == 8:
-    return c_int64
-  return c_int
diff --git a/python/lammps/core.py b/python/lammps/core.py
deleted file mode 100644
index 930a40a4b0..0000000000
--- a/python/lammps/core.py
+++ /dev/null
@@ -1,2097 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-# Python wrapper for the LAMMPS library via ctypes
-
-# for python2/3 compatibility
-
-from __future__ import print_function
-
-import os
-import sys
-from ctypes import *                    # lgtm [py/polluting-import]
-from os.path import dirname,abspath,join
-from inspect import getsourcefile
-
-from .constants import *                # lgtm [py/polluting-import]
-from .data import *                     # lgtm [py/polluting-import]
-
-# -------------------------------------------------------------------------
-
-class MPIAbortException(Exception):
-  def __init__(self, message):
-    self.message = message
-
-  def __str__(self):
-    return repr(self.message)
-
-# -------------------------------------------------------------------------
-
-class ExceptionCheck:
-  """Utility class to rethrow LAMMPS C++ exceptions as Python exceptions"""
-  def __init__(self, lmp):
-    self.lmp = lmp
-
-  def __enter__(self):
-    pass
-
-  def __exit__(self, exc_type, exc_value, traceback):
-    if self.lmp.has_exceptions and self.lmp.lib.lammps_has_error(self.lmp.lmp):
-      raise self.lmp._lammps_exception
-
-# -------------------------------------------------------------------------
-
-class lammps(object):
-  """Create an instance of the LAMMPS Python class.
-
-  .. _mpi4py_docs: https://mpi4py.readthedocs.io/
-
-  This is a Python wrapper class that exposes the LAMMPS C-library
-  interface to Python.  It either requires that LAMMPS has been compiled
-  as shared library which is then dynamically loaded via the ctypes
-  Python module or that this module called from a Python function that
-  is called from a Python interpreter embedded into a LAMMPS executable,
-  for example through the :doc:`python invoke <python>` command.
-  When the class is instantiated it calls the :cpp:func:`lammps_open`
-  function of the LAMMPS C-library interface, which in
-  turn will create an instance of the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>`
-  C++ class.  The handle to this C++ class is stored internally
-  and automatically passed to the calls to the C library interface.
-
-  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
-  :type  name: string
-  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
-  :type  cmdargs: list
-  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
-  :type  ptr: pointer
-  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
-  :type  comm: MPI_Comm
-  """
-
-  # -------------------------------------------------------------------------
-  # create an instance of LAMMPS
-
-  def __init__(self,name='',cmdargs=None,ptr=None,comm=None):
-    self.comm = comm
-    self.opened = 0
-
-    # determine module file location
-
-    modpath = dirname(abspath(getsourcefile(lambda:0)))
-    # for windows installers the shared library is in a different folder
-    winpath = abspath(os.path.join(modpath,'..','..','bin'))
-    # allow override for running tests on Windows
-    if (os.environ.get("LAMMPSDLLPATH")):
-      winpath = os.environ.get("LAMMPSDLLPATH")
-    self.lib = None
-    self.lmp = None
-
-    # if a pointer to a LAMMPS object is handed in
-    # when being called from a Python interpreter
-    # embedded into a LAMMPS executable, all library
-    # symbols should already be available so we do not
-    # load a shared object.
-
-    try:
-      if ptr is not None: self.lib = CDLL("",RTLD_GLOBAL)
-    except OSError:
-      self.lib = None
-
-    # load liblammps.so unless name is given
-    #   if name = "g++", load liblammps_g++.so
-    # try loading the LAMMPS shared object from the location
-    #   of the lammps package with an absolute path,
-    #   so that LD_LIBRARY_PATH does not need to be set for regular install
-    # fall back to loading with a relative path,
-    #   typically requires LD_LIBRARY_PATH to be set appropriately
-    # guess shared library extension based on OS, if not inferred from actual file
-
-    if any([f.startswith('liblammps') and f.endswith('.dylib')
-            for f in os.listdir(modpath)]):
-      lib_ext = ".dylib"
-    elif any([f.startswith('liblammps') and f.endswith('.dll')
-              for f in os.listdir(modpath)]):
-      lib_ext = ".dll"
-    elif os.path.exists(winpath) and any([f.startswith('liblammps') and f.endswith('.dll')
-                  for f in os.listdir(winpath)]):
-      lib_ext = ".dll"
-      modpath = winpath
-    elif any([f.startswith('liblammps') and f.endswith('.so')
-              for f in os.listdir(modpath)]):
-      lib_ext = ".so"
-    else:
-      import platform
-      if platform.system() == "Darwin":
-        lib_ext = ".dylib"
-      elif platform.system() == "Windows":
-        lib_ext = ".dll"
-      else:
-        lib_ext = ".so"
-
-    if not self.lib:
-      if name:
-        libpath = join(modpath,"liblammps_%s" % name + lib_ext)
-      else:
-        libpath = join(modpath,"liblammps" + lib_ext)
-      if not os.path.isfile(libpath):
-        if name:
-          libpath = "liblammps_%s" % name + lib_ext
-        else:
-          libpath = "liblammps" + lib_ext
-      self.lib = CDLL(libpath,RTLD_GLOBAL)
-
-    # declare all argument and return types for all library methods here.
-    # exceptions are where the arguments depend on certain conditions and
-    # then are defined where the functions are used.
-    self.lib.lammps_extract_setting.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_extract_setting.restype = c_int
-
-    # set default types
-    # needed in later declarations
-    self.c_bigint = get_ctypes_int(self.extract_setting("bigint"))
-    self.c_tagint = get_ctypes_int(self.extract_setting("tagint"))
-    self.c_imageint = get_ctypes_int(self.extract_setting("imageint"))
-
-    self.lib.lammps_open.restype = c_void_p
-    self.lib.lammps_open_no_mpi.restype = c_void_p
-    self.lib.lammps_close.argtypes = [c_void_p]
-    self.lib.lammps_flush_buffers.argtypes = [c_void_p]
-    self.lib.lammps_free.argtypes = [c_void_p]
-
-    self.lib.lammps_file.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_file.restype = None
-
-    self.lib.lammps_command.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_command.restype = c_char_p
-    self.lib.lammps_commands_list.restype = None
-    self.lib.lammps_commands_string.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_commands_string.restype = None
-
-    self.lib.lammps_get_natoms.argtypes = [c_void_p]
-    self.lib.lammps_get_natoms.restype = c_double
-    self.lib.lammps_extract_box.argtypes = \
-      [c_void_p,POINTER(c_double),POINTER(c_double),
-       POINTER(c_double),POINTER(c_double),POINTER(c_double),
-       POINTER(c_int),POINTER(c_int)]
-    self.lib.lammps_extract_box.restype = None
-
-    self.lib.lammps_reset_box.argtypes = \
-      [c_void_p,POINTER(c_double),POINTER(c_double),c_double,c_double,c_double]
-    self.lib.lammps_reset_box.restype = None
-
-    self.lib.lammps_gather_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_gather_atoms.restype = None
-
-    self.lib.lammps_gather_atoms_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_gather_atoms_concat.restype = None
-
-    self.lib.lammps_gather_atoms_subset.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
-    self.lib.lammps_gather_atoms_subset.restype = None
-
-    self.lib.lammps_scatter_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_scatter_atoms.restype = None
-
-    self.lib.lammps_scatter_atoms_subset.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
-    self.lib.lammps_scatter_atoms_subset.restype = None
-
-    self.lib.lammps_gather_bonds.argtypes = [c_void_p,c_void_p]
-    self.lib.lammps_gather_bonds.restype = None
-
-    self.lib.lammps_gather.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_gather.restype = None
-
-    self.lib.lammps_gather_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_gather_concat.restype = None
-
-    self.lib.lammps_gather_subset.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
-    self.lib.lammps_gather_subset.restype = None
-
-    self.lib.lammps_scatter.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_scatter.restype = None
-
-    self.lib.lammps_scatter_subset.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
-    self.lib.lammps_scatter_subset.restype = None
-
-
-    self.lib.lammps_find_pair_neighlist.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int]
-    self.lib.lammps_find_pair_neighlist.restype  = c_int
-
-    self.lib.lammps_find_fix_neighlist.argtypes = [c_void_p, c_char_p, c_int]
-    self.lib.lammps_find_fix_neighlist.restype  = c_int
-
-    self.lib.lammps_find_compute_neighlist.argtypes = [c_void_p, c_char_p, c_int]
-    self.lib.lammps_find_compute_neighlist.restype  = c_int
-
-    self.lib.lammps_neighlist_num_elements.argtypes = [c_void_p, c_int]
-    self.lib.lammps_neighlist_num_elements.restype  = c_int
-
-    self.lib.lammps_neighlist_element_neighbors.argtypes = \
-      [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))]
-    self.lib.lammps_neighlist_element_neighbors.restype  = None
-
-    self.lib.lammps_is_running.argtypes = [c_void_p]
-    self.lib.lammps_is_running.restype = c_int
-
-    self.lib.lammps_force_timeout.argtypes = [c_void_p]
-
-    self.lib.lammps_has_error.argtypes = [c_void_p]
-    self.lib.lammps_has_error.restype = c_int
-
-    self.lib.lammps_get_last_error_message.argtypes = [c_void_p, c_char_p, c_int]
-    self.lib.lammps_get_last_error_message.restype = c_int
-
-    self.lib.lammps_extract_global.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_extract_global_datatype.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_extract_global_datatype.restype = c_int
-    self.lib.lammps_extract_compute.argtypes = [c_void_p, c_char_p, c_int, c_int]
-
-    self.lib.lammps_get_thermo.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_get_thermo.restype = c_double
-
-    self.lib.lammps_encode_image_flags.restype = self.c_imageint
-
-    self.lib.lammps_config_package_name.argtypes = [c_int, c_char_p, c_int]
-    self.lib.lammps_config_accelerator.argtypes = [c_char_p, c_char_p, c_char_p]
-
-    self.lib.lammps_set_variable.argtypes = [c_void_p, c_char_p, c_char_p]
-
-    self.lib.lammps_has_style.argtypes = [c_void_p, c_char_p, c_char_p]
-
-    self.lib.lammps_style_count.argtypes = [c_void_p, c_char_p]
-
-    self.lib.lammps_style_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int]
-
-    self.lib.lammps_has_id.argtypes = [c_void_p, c_char_p, c_char_p]
-
-    self.lib.lammps_id_count.argtypes = [c_void_p, c_char_p]
-
-    self.lib.lammps_id_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int]
-
-    self.lib.lammps_plugin_count.argtypes = [ ]
-    self.lib.lammps_plugin_name.argtypes = [c_int, c_char_p, c_char_p, c_int]
-
-    self.lib.lammps_version.argtypes = [c_void_p]
-
-    self.lib.lammps_get_os_info.argtypes = [c_char_p, c_int]
-    self.lib.lammps_get_gpu_device_info.argtypes = [c_char_p, c_int]
-
-    self.lib.lammps_get_mpi_comm.argtypes = [c_void_p]
-
-    self.lib.lammps_decode_image_flags.argtypes = [self.c_imageint, POINTER(c_int*3)]
-
-    self.lib.lammps_extract_atom.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_extract_atom_datatype.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_extract_atom_datatype.restype = c_int
-
-    self.lib.lammps_extract_fix.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int, c_int]
-
-    self.lib.lammps_extract_variable.argtypes = [c_void_p, c_char_p, c_char_p]
-
-    self.lib.lammps_fix_external_get_force.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_fix_external_get_force.restype = POINTER(POINTER(c_double))
-
-    self.lib.lammps_fix_external_set_energy_global.argtypes = [c_void_p, c_char_p, c_double]
-    self.lib.lammps_fix_external_set_virial_global.argtypes = [c_void_p, c_char_p, POINTER(c_double)]
-    self.lib.lammps_fix_external_set_energy_peratom.argtypes = [c_void_p, c_char_p, POINTER(c_double)]
-    self.lib.lammps_fix_external_set_virial_peratom.argtypes = [c_void_p, c_char_p, POINTER(POINTER(c_double))]
-
-    self.lib.lammps_fix_external_set_vector_length.argtypes = [c_void_p, c_char_p, c_int]
-    self.lib.lammps_fix_external_set_vector.argtypes = [c_void_p, c_char_p, c_int, c_double]
-
-    # detect if Python is using a version of mpi4py that can pass communicators
-    # only needed if LAMMPS has been compiled with MPI support.
-    self.has_mpi4py = False
-    if self.has_mpi_support:
-      try:
-        from mpi4py import __version__ as mpi4py_version
-        # tested to work with mpi4py versions 2 and 3
-        self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
-      except ImportError:
-        # ignore failing import
-        pass
-
-    # if no ptr provided, create an instance of LAMMPS
-    #   we can pass an MPI communicator from mpi4py v2.0.0 and later
-    #   no_mpi call lets LAMMPS use MPI_COMM_WORLD
-    #   cargs = array of C strings from args
-    # if ptr, then are embedding Python in LAMMPS input script
-    #   ptr is the desired instance of LAMMPS
-    #   just convert it to ctypes ptr and store in self.lmp
-
-    if ptr is None:
-
-      # with mpi4py v2+, we can pass MPI communicators to LAMMPS
-      # need to adjust for type of MPI communicator object
-      # allow for int (like MPICH) or void* (like OpenMPI)
-      if self.has_mpi_support and self.has_mpi4py:
-        from mpi4py import MPI
-        self.MPI = MPI
-
-      if comm is not None:
-        if not self.has_mpi_support:
-          raise Exception('LAMMPS not compiled with real MPI library')
-        if not self.has_mpi4py:
-          raise Exception('Python mpi4py version is not 2 or 3')
-        if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int):
-          MPI_Comm = c_int
-        else:
-          MPI_Comm = c_void_p
-
-        # Detect whether LAMMPS and mpi4py definitely use different MPI libs
-        if sizeof(MPI_Comm) != self.lib.lammps_config_has_mpi_support():
-          raise Exception('Inconsistent MPI library in LAMMPS and mpi4py')
-
-        narg = 0
-        cargs = None
-        if cmdargs is not None:
-          cmdargs.insert(0,"lammps")
-          narg = len(cmdargs)
-          for i in range(narg):
-            if type(cmdargs[i]) is str:
-              cmdargs[i] = cmdargs[i].encode()
-          cargs = (c_char_p*narg)(*cmdargs)
-          self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, MPI_Comm, c_void_p]
-        else:
-          self.lib.lammps_open.argtypes = [c_int, c_char_p, MPI_Comm, c_void_p]
-
-        self.opened = 1
-        comm_ptr = self.MPI._addressof(comm)
-        comm_val = MPI_Comm.from_address(comm_ptr)
-        self.lmp = c_void_p(self.lib.lammps_open(narg,cargs,comm_val,None))
-
-      else:
-        if self.has_mpi4py and self.has_mpi_support:
-          self.comm = self.MPI.COMM_WORLD
-        self.opened = 1
-        if cmdargs is not None:
-          cmdargs.insert(0,"lammps")
-          narg = len(cmdargs)
-          for i in range(narg):
-            if type(cmdargs[i]) is str:
-              cmdargs[i] = cmdargs[i].encode()
-          cargs = (c_char_p*narg)(*cmdargs)
-          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, c_void_p]
-          self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None))
-        else:
-          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p, c_void_p]
-          self.lmp = c_void_p(self.lib.lammps_open_no_mpi(0,None,None))
-
-    else:
-      # magic to convert ptr to ctypes ptr
-      if sys.version_info >= (3, 0):
-        # Python 3 (uses PyCapsule API)
-        pythonapi.PyCapsule_GetPointer.restype = c_void_p
-        pythonapi.PyCapsule_GetPointer.argtypes = [py_object, c_char_p]
-        self.lmp = c_void_p(pythonapi.PyCapsule_GetPointer(ptr, None))
-      else:
-        # Python 2 (uses PyCObject API)
-        pythonapi.PyCObject_AsVoidPtr.restype = c_void_p
-        pythonapi.PyCObject_AsVoidPtr.argtypes = [py_object]
-        self.lmp = c_void_p(pythonapi.PyCObject_AsVoidPtr(ptr))
-
-    # check if library initilialization failed
-    if not self.lmp:
-      raise(RuntimeError("Failed to initialize LAMMPS object"))
-
-    # optional numpy support (lazy loading)
-    self._numpy = None
-
-    self._installed_packages = None
-    self._available_styles = None
-
-    # check if liblammps version matches the installed python module version
-    # but not for in-place usage, i.e. when the version is 0
-    import lammps
-    if lammps.__version__ > 0 and lammps.__version__ != self.lib.lammps_version(self.lmp):
-        raise(AttributeError("LAMMPS Python module installed for LAMMPS version %d, but shared library is version %d" \
-                % (lammps.__version__, self.lib.lammps_version(self.lmp))))
-
-    # add way to insert Python callback for fix external
-    self.callback = {}
-    self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, py_object, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double)))
-    self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, py_object]
-    self.lib.lammps_set_fix_external_callback.restype = None
-
-  # -------------------------------------------------------------------------
-  # shut-down LAMMPS instance
-
-  def __del__(self):
-    self.close()
-
-  # -------------------------------------------------------------------------
-  # context manager implementation
-
-  def __enter__(self):
-    return self
-
-  def __exit__(self, ex_type, ex_value, ex_traceback):
-    self.close()
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def numpy(self):
-    """ Return object to access numpy versions of API
-
-    It provides alternative implementations of API functions that
-    return numpy arrays instead of ctypes pointers. If numpy is not installed,
-    accessing this property will lead to an ImportError.
-
-    :return: instance of numpy wrapper object
-    :rtype: numpy_wrapper
-    """
-    if not self._numpy:
-      from .numpy_wrapper import numpy_wrapper
-      self._numpy = numpy_wrapper(self)
-    return self._numpy
-
-  # -------------------------------------------------------------------------
-
-  def close(self):
-    """Explicitly delete a LAMMPS instance through the C-library interface.
-
-    This is a wrapper around the :cpp:func:`lammps_close` function of the C-library interface.
-    """
-    if self.lmp and self.opened:
-      self.lib.lammps_close(self.lmp)
-    self.lmp = None
-    self.opened = 0
-
-  # -------------------------------------------------------------------------
-
-  def finalize(self):
-    """Shut down the MPI communication and Kokkos environment (if active) through the
-       library interface by  calling :cpp:func:`lammps_mpi_finalize` and
-       :cpp:func:`lammps_kokkos_finalize`.
-
-       You cannot create or use any LAMMPS instances after this function is called
-       unless LAMMPS was compiled without MPI and without Kokkos support.
-    """
-    self.close()
-    self.lib.lammps_kokkos_finalize()
-    self.lib.lammps_mpi_finalize()
-
-  # -------------------------------------------------------------------------
-
-  def version(self):
-    """Return a numerical representation of the LAMMPS version in use.
-
-    This is a wrapper around the :cpp:func:`lammps_version` function of the C-library interface.
-
-    :return: version number
-    :rtype:  int
-    """
-    return self.lib.lammps_version(self.lmp)
-
-  # -------------------------------------------------------------------------
-
-  def get_os_info(self):
-    """Return a string with information about the OS and compiler runtime
-
-    This is a wrapper around the :cpp:func:`lammps_get_os_info` function of the C-library interface.
-
-    :return: OS info string
-    :rtype:  string
-    """
-
-    sb = create_string_buffer(512)
-    self.lib.lammps_get_os_info(sb,512)
-    return sb.value.decode()
-
-  # -------------------------------------------------------------------------
-
-  def get_mpi_comm(self):
-    """Get the MPI communicator in use by the current LAMMPS instance
-
-    This is a wrapper around the :cpp:func:`lammps_get_mpi_comm` function
-    of the C-library interface.  It will return ``None`` if either the
-    LAMMPS library was compiled without MPI support or the mpi4py
-    Python module is not available.
-
-    :return: MPI communicator
-    :rtype:  MPI_Comm
-    """
-
-    if self.has_mpi4py and self.has_mpi_support:
-        from mpi4py import MPI
-        f_comm = self.lib.lammps_get_mpi_comm(self.lmp)
-        c_comm = MPI.Comm.f2py(f_comm)
-        return c_comm
-    else:
-        return None
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def _lammps_exception(self):
-    sb = create_string_buffer(100)
-    error_type = self.lib.lammps_get_last_error_message(self.lmp, sb, 100)
-    error_msg = sb.value.decode().strip()
-
-    if error_type == 2:
-      return MPIAbortException(error_msg)
-    return Exception(error_msg)
-
-  # -------------------------------------------------------------------------
-
-  def file(self, path):
-    """Read LAMMPS commands from a file.
-
-    This is a wrapper around the :cpp:func:`lammps_file` function of the C-library interface.
-    It will open the file with the name/path `file` and process the LAMMPS commands line by line until
-    the end. The function will return when the end of the file is reached.
-
-    :param path: Name of the file/path with LAMMPS commands
-    :type path:  string
-    """
-    if path: path = path.encode()
-    else: return
-
-    with ExceptionCheck(self):
-      self.lib.lammps_file(self.lmp, path)
-
-  # -------------------------------------------------------------------------
-
-  def command(self,cmd):
-    """Process a single LAMMPS input command from a string.
-
-    This is a wrapper around the :cpp:func:`lammps_command`
-    function of the C-library interface.
-
-    :param cmd: a single lammps command
-    :type cmd:  string
-    """
-    if cmd: cmd = cmd.encode()
-    else: return
-
-    with ExceptionCheck(self):
-      self.lib.lammps_command(self.lmp,cmd)
-
-  # -------------------------------------------------------------------------
-
-  def commands_list(self,cmdlist):
-    """Process multiple LAMMPS input commands from a list of strings.
-
-    This is a wrapper around the
-    :cpp:func:`lammps_commands_list` function of
-    the C-library interface.
-
-    :param cmdlist: a single lammps command
-    :type cmdlist:  list of strings
-    """
-    cmds = [x.encode() for x in cmdlist if type(x) is str]
-    narg = len(cmdlist)
-    args = (c_char_p * narg)(*cmds)
-    self.lib.lammps_commands_list.argtypes = [c_void_p, c_int, c_char_p * narg]
-
-    with ExceptionCheck(self):
-      self.lib.lammps_commands_list(self.lmp,narg,args)
-
-  # -------------------------------------------------------------------------
-
-  def commands_string(self,multicmd):
-    """Process a block of LAMMPS input commands from a string.
-
-    This is a wrapper around the
-    :cpp:func:`lammps_commands_string`
-    function of the C-library interface.
-
-    :param multicmd: text block of lammps commands
-    :type multicmd:  string
-    """
-    if type(multicmd) is str: multicmd = multicmd.encode()
-
-    with ExceptionCheck(self):
-      self.lib.lammps_commands_string(self.lmp,c_char_p(multicmd))
-
-  # -------------------------------------------------------------------------
-
-  def get_natoms(self):
-    """Get the total number of atoms in the LAMMPS instance.
-
-    Will be precise up to 53-bit signed integer due to the
-    underlying :cpp:func:`lammps_get_natoms` function returning a double.
-
-    :return: number of atoms
-    :rtype: int
-    """
-    return int(self.lib.lammps_get_natoms(self.lmp))
-
-  # -------------------------------------------------------------------------
-
-  def extract_box(self):
-    """Extract simulation box parameters
-
-    This is a wrapper around the :cpp:func:`lammps_extract_box` function
-    of the C-library interface.  Unlike in the C function, the result is
-    returned as a list.
-
-    :return: list of the extracted data: boxlo, boxhi, xy, yz, xz, periodicity, box_change
-    :rtype: [ 3*double, 3*double, double, double, 3*int, int]
-    """
-    boxlo = (3*c_double)()
-    boxhi = (3*c_double)()
-    xy = c_double()
-    yz = c_double()
-    xz = c_double()
-    periodicity = (3*c_int)()
-    box_change = c_int()
-
-    with ExceptionCheck(self):
-      self.lib.lammps_extract_box(self.lmp,boxlo,boxhi,
-                                  byref(xy),byref(yz),byref(xz),
-                                  periodicity,byref(box_change))
-
-    boxlo = boxlo[:3]
-    boxhi = boxhi[:3]
-    xy = xy.value
-    yz = yz.value
-    xz = xz.value
-    periodicity = periodicity[:3]
-    box_change = box_change.value
-
-    return boxlo,boxhi,xy,yz,xz,periodicity,box_change
-
-  # -------------------------------------------------------------------------
-
-  def reset_box(self,boxlo,boxhi,xy,yz,xz):
-    """Reset simulation box parameters
-
-    This is a wrapper around the :cpp:func:`lammps_reset_box` function
-    of the C-library interface.
-
-    :param boxlo: new lower box boundaries
-    :type boxlo: list of 3 floating point numbers
-    :param boxhi: new upper box boundaries
-    :type boxhi: list of 3 floating point numbers
-    :param xy: xy tilt factor
-    :type xy: float
-    :param yz: yz tilt factor
-    :type yz: float
-    :param xz: xz tilt factor
-    :type xz: float
-    """
-    cboxlo = (3*c_double)(*boxlo)
-    cboxhi = (3*c_double)(*boxhi)
-    with ExceptionCheck(self):
-      self.lib.lammps_reset_box(self.lmp,cboxlo,cboxhi,xy,yz,xz)
-
-  # -------------------------------------------------------------------------
-
-  def get_thermo(self,name):
-    """Get current value of a thermo keyword
-
-    This is a wrapper around the :cpp:func:`lammps_get_thermo`
-    function of the C-library interface.
-
-    :param name: name of thermo keyword
-    :type name: string
-    :return: value of thermo keyword
-    :rtype: double or None
-    """
-    if name: name = name.encode()
-    else: return None
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_get_thermo(self.lmp,name)
-
-  # -------------------------------------------------------------------------
-
-  def extract_setting(self, name):
-    """Query LAMMPS about global settings that can be expressed as an integer.
-
-    This is a wrapper around the :cpp:func:`lammps_extract_setting`
-    function of the C-library interface.  Its documentation includes
-    a list of the supported keywords.
-
-    :param name: name of the setting
-    :type name:  string
-    :return: value of the setting
-    :rtype: int
-    """
-    if name: name = name.encode()
-    else: return None
-    return int(self.lib.lammps_extract_setting(self.lmp,name))
-
-  # -------------------------------------------------------------------------
-  # extract global info datatype
-
-  def extract_global_datatype(self, name):
-    """Retrieve global property datatype from LAMMPS
-
-    This is a wrapper around the :cpp:func:`lammps_extract_global_datatype`
-    function of the C-library interface. Its documentation includes a
-    list of the supported keywords.
-    This function returns ``None`` if the keyword is not
-    recognized. Otherwise it will return a positive integer value that
-    corresponds to one of the :ref:`data type <py_datatype_constants>`
-    constants define in the :py:mod:`lammps` module.
-
-    :param name: name of the property
-    :type name:  string
-    :return: data type of global property, see :ref:`py_datatype_constants`
-    :rtype: int
-    """
-    if name: name = name.encode()
-    else: return None
-    return self.lib.lammps_extract_global_datatype(self.lmp, name)
-
-  # -------------------------------------------------------------------------
-  # extract global info
-
-  def extract_global(self, name, dtype=LAMMPS_AUTODETECT):
-    """Query LAMMPS about global settings of different types.
-
-    This is a wrapper around the :cpp:func:`lammps_extract_global` function
-    of the C-library interface.  Since there are no pointers in Python, this
-    method will - unlike the C function - return the value or a list of
-    values.  The :cpp:func:`lammps_extract_global` documentation includes a
-    list of the supported keywords and their data types.
-    Since Python needs to know the data type to be able to interpret
-    the result, by default, this function will try to auto-detect the data type
-    by asking the library. You can also force a specific data type.  For that
-    purpose the :py:mod:`lammps` module contains :ref:`data type <py_datatype_constants>`
-    constants. This function returns ``None`` if either the keyword is not recognized,
-    or an invalid data type constant is used.
-
-    :param name: name of the property
-    :type name:  string
-    :param dtype: data type of the returned data (see :ref:`py_datatype_constants`)
-    :type dtype:  int, optional
-    :return: value of the property or list of values or None
-    :rtype: int, float, list, or NoneType
-    """
-
-    if dtype == LAMMPS_AUTODETECT:
-      dtype = self.extract_global_datatype(name)
-
-    # set length of vector for items that are not a scalar
-    vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3,
-                 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3 }
-    if name in vec_dict:
-      veclen = vec_dict[name]
-    elif name == 'respa_dt':
-      veclen = self.extract_global('respa_levels',LAMMPS_INT)
-    else:
-      veclen = 1
-
-    if name: name = name.encode()
-    else: return None
-
-    if dtype == LAMMPS_INT:
-      self.lib.lammps_extract_global.restype = POINTER(c_int32)
-      target_type = int
-    elif dtype == LAMMPS_INT64:
-      self.lib.lammps_extract_global.restype = POINTER(c_int64)
-      target_type = int
-    elif dtype == LAMMPS_DOUBLE:
-      self.lib.lammps_extract_global.restype = POINTER(c_double)
-      target_type = float
-    elif dtype == LAMMPS_STRING:
-      self.lib.lammps_extract_global.restype = c_char_p
-      target_type = str
-    else:
-      target_type = None
-
-    ptr = self.lib.lammps_extract_global(self.lmp, name)
-    if ptr:
-      if dtype == LAMMPS_STRING:
-        return ptr.decode('utf-8')
-      if veclen > 1:
-        result = []
-        for i in range(0,veclen):
-          result.append(target_type(ptr[i]))
-        return result
-      else: return target_type(ptr[0])
-    return None
-
-  # -------------------------------------------------------------------------
-  # extract per-atom info datatype
-
-  def extract_atom_datatype(self, name):
-    """Retrieve per-atom property datatype from LAMMPS
-
-    This is a wrapper around the :cpp:func:`lammps_extract_atom_datatype`
-    function of the C-library interface. Its documentation includes a
-    list of the supported keywords.
-    This function returns ``None`` if the keyword is not
-    recognized. Otherwise it will return an integer value that
-    corresponds to one of the :ref:`data type <py_datatype_constants>` constants
-    defined in the :py:mod:`lammps` module.
-
-    :param name: name of the property
-    :type name:  string
-    :return: data type of per-atom property (see :ref:`py_datatype_constants`)
-    :rtype: int
-    """
-    if name: name = name.encode()
-    else: return None
-    return self.lib.lammps_extract_atom_datatype(self.lmp, name)
-
-  # -------------------------------------------------------------------------
-  # extract per-atom info
-
-  def extract_atom(self, name, dtype=LAMMPS_AUTODETECT):
-    """Retrieve per-atom properties from LAMMPS
-
-    This is a wrapper around the :cpp:func:`lammps_extract_atom`
-    function of the C-library interface. Its documentation includes a
-    list of the supported keywords and their data types.
-    Since Python needs to know the data type to be able to interpret
-    the result, by default, this function will try to auto-detect the data type
-    by asking the library. You can also force a specific data type by setting ``dtype``
-    to one of the :ref:`data type <py_datatype_constants>` constants defined in the
-    :py:mod:`lammps` module.
-    This function returns ``None`` if either the keyword is not
-    recognized, or an invalid data type constant is used.
-
-    .. note::
-
-       While the returned arrays of per-atom data are dimensioned
-       for the range [0:nmax] - as is the underlying storage -
-       the data is usually only valid for the range of [0:nlocal],
-       unless the property of interest is also updated for ghost
-       atoms.  In some cases, this depends on a LAMMPS setting, see
-       for example :doc:`comm_modify vel yes <comm_modify>`.
-
-    :param name: name of the property
-    :type name:  string
-    :param dtype: data type of the returned data (see :ref:`py_datatype_constants`)
-    :type dtype:  int, optional
-    :return: requested data or ``None``
-    :rtype: ctypes.POINTER(ctypes.c_int32), ctypes.POINTER(ctypes.POINTER(ctypes.c_int32)),
-            ctypes.POINTER(ctypes.c_int64), ctypes.POINTER(ctypes.POINTER(ctypes.c_int64)),
-            ctypes.POINTER(ctypes.c_double), ctypes.POINTER(ctypes.POINTER(ctypes.c_double)),
-            or NoneType
-    """
-    if dtype == LAMMPS_AUTODETECT:
-      dtype = self.extract_atom_datatype(name)
-
-    if name: name = name.encode()
-    else: return None
-
-    if dtype == LAMMPS_INT:
-      self.lib.lammps_extract_atom.restype = POINTER(c_int32)
-    elif dtype == LAMMPS_INT_2D:
-      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int32))
-    elif dtype == LAMMPS_DOUBLE:
-      self.lib.lammps_extract_atom.restype = POINTER(c_double)
-    elif dtype == LAMMPS_DOUBLE_2D:
-      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_double))
-    elif dtype == LAMMPS_INT64:
-      self.lib.lammps_extract_atom.restype = POINTER(c_int64)
-    elif dtype == LAMMPS_INT64_2D:
-      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int64))
-    else: return None
-
-    ptr = self.lib.lammps_extract_atom(self.lmp, name)
-    if ptr: return ptr
-    else:   return None
-
-
-  # -------------------------------------------------------------------------
-
-  def extract_compute(self,cid,cstyle,ctype):
-    """Retrieve data from a LAMMPS compute
-
-    This is a wrapper around the :cpp:func:`lammps_extract_compute`
-    function of the C-library interface.
-    This function returns ``None`` if either the compute id is not
-    recognized, or an invalid combination of :ref:`cstyle <py_style_constants>`
-    and :ref:`ctype <py_type_constants>` constants is used. The
-    names and functionality of the constants are the same as for
-    the corresponding C-library function.  For requests to return
-    a scalar or a size, the value is returned, otherwise a pointer.
-
-    :param cid: compute ID
-    :type cid:  string
-    :param cstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
-    :type cstyle:  int
-    :param ctype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
-    :type ctype:  int
-    :return: requested data as scalar, pointer to 1d or 2d double array, or None
-    :rtype: c_double, ctypes.POINTER(c_double), ctypes.POINTER(ctypes.POINTER(c_double)), or NoneType
-    """
-    if cid: cid = cid.encode()
-    else: return None
-
-    if ctype == LMP_TYPE_SCALAR:
-      if cstyle == LMP_STYLE_GLOBAL:
-        self.lib.lammps_extract_compute.restype = POINTER(c_double)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-        return ptr[0]
-      elif cstyle == LMP_STYLE_ATOM:
-        return None
-      elif cstyle == LMP_STYLE_LOCAL:
-        self.lib.lammps_extract_compute.restype = POINTER(c_int)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-        return ptr[0]
-
-    elif ctype == LMP_TYPE_VECTOR:
-      self.lib.lammps_extract_compute.restype = POINTER(c_double)
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-      return ptr
-
-    elif ctype == LMP_TYPE_ARRAY:
-      self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double))
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-      return ptr
-
-    elif ctype == LMP_SIZE_COLS:
-      if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_ATOM or cstyle == LMP_STYLE_LOCAL:
-        self.lib.lammps_extract_compute.restype = POINTER(c_int)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-        return ptr[0]
-
-    elif ctype == LMP_SIZE_VECTOR or ctype == LMP_SIZE_ROWS:
-      if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_LOCAL:
-        self.lib.lammps_extract_compute.restype = POINTER(c_int)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-        return ptr[0]
-
-    return None
-
-  # -------------------------------------------------------------------------
-  # extract fix info
-  # in case of global data, free memory for 1 double via lammps_free()
-  # double was allocated by library interface function
-
-  def extract_fix(self,fid,fstyle,ftype,nrow=0,ncol=0):
-    """Retrieve data from a LAMMPS fix
-
-    This is a wrapper around the :cpp:func:`lammps_extract_fix`
-    function of the C-library interface.
-    This function returns ``None`` if either the fix id is not
-    recognized, or an invalid combination of :ref:`fstyle <py_style_constants>`
-    and :ref:`ftype <py_type_constants>` constants is used. The
-    names and functionality of the constants are the same as for
-    the corresponding C-library function.  For requests to return
-    a scalar or a size, the value is returned, also when accessing
-    global vectors or arrays, otherwise a pointer.
-
-    :param fid: fix ID
-    :type fid:  string
-    :param fstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
-    :type fstyle:  int
-    :param ftype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
-    :type ftype:  int
-    :param nrow: index of global vector element or row index of global array element
-    :type nrow:  int
-    :param ncol: column index of global array element
-    :type ncol:  int
-    :return: requested data or None
-    :rtype: c_double, ctypes.POINTER(c_double), ctypes.POINTER(ctypes.POINTER(c_double)), or NoneType
-
-    """
-    if fid: fid = fid.encode()
-    else: return None
-
-    if fstyle == LMP_STYLE_GLOBAL:
-      if ftype in (LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
-        self.lib.lammps_extract_fix.restype = POINTER(c_double)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
-        result = ptr[0]
-        self.lib.lammps_free(ptr)
-        return result
-      elif ftype in (LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS):
-        self.lib.lammps_extract_fix.restype = POINTER(c_int)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
-        return ptr[0]
-      else:
-        return None
-
-    elif fstyle == LMP_STYLE_ATOM:
-      if ftype == LMP_TYPE_VECTOR:
-        self.lib.lammps_extract_fix.restype = POINTER(c_double)
-      elif ftype == LMP_TYPE_ARRAY:
-        self.lib.lammps_extract_fix.restype = POINTER(POINTER(c_double))
-      elif ftype == LMP_SIZE_COLS:
-        self.lib.lammps_extract_fix.restype = POINTER(c_int)
-      else:
-        return None
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
-      if ftype == LMP_SIZE_COLS:
-        return ptr[0]
-      else:
-        return ptr
-
-    elif fstyle == LMP_STYLE_LOCAL:
-      if ftype == LMP_TYPE_VECTOR:
-        self.lib.lammps_extract_fix.restype = POINTER(c_double)
-      elif ftype == LMP_TYPE_ARRAY:
-        self.lib.lammps_extract_fix.restype = POINTER(POINTER(c_double))
-      elif ftype in (LMP_TYPE_SCALAR, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS):
-        self.lib.lammps_extract_fix.restype = POINTER(c_int)
-      else:
-        return None
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
-      if ftype in (LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
-        return ptr
-      else:
-        return ptr[0]
-    else:
-      return None
-
-  # -------------------------------------------------------------------------
-  # extract variable info
-  # free memory for 1 double or 1 vector of doubles via lammps_free()
-  # for vector, must copy nlocal returned values to local c_double vector
-  # memory was allocated by library interface function
-
-  def extract_variable(self, name, group=None, vartype=LMP_VAR_EQUAL):
-    """ Evaluate a LAMMPS variable and return its data
-
-    This function is a wrapper around the function
-    :cpp:func:`lammps_extract_variable` of the C-library interface,
-    evaluates variable name and returns a copy of the computed data.
-    The memory temporarily allocated by the C-interface is deleted
-    after the data is copied to a Python variable or list.
-    The variable must be either an equal-style (or equivalent)
-    variable or an atom-style variable. The variable type has to
-    provided as ``vartype`` parameter which may be one of two constants:
-    ``LMP_VAR_EQUAL`` or ``LMP_VAR_ATOM``; it defaults to
-    equal-style variables.
-    The group parameter is only used for atom-style variables and
-    defaults to the group "all" if set to ``None``, which is the default.
-
-    :param name: name of the variable to execute
-    :type name: string
-    :param group: name of group for atom-style variable
-    :type group: string, only for atom-style variables
-    :param vartype: type of variable, see :ref:`py_vartype_constants`
-    :type vartype: int
-    :return: the requested data
-    :rtype: c_double, (c_double), or NoneType
-    """
-    if name: name = name.encode()
-    else: return None
-    if group: group = group.encode()
-    if vartype == LMP_VAR_EQUAL:
-      self.lib.lammps_extract_variable.restype = POINTER(c_double)
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
-      if ptr: result = ptr[0]
-      else: return None
-      self.lib.lammps_free(ptr)
-      return result
-    elif vartype == LMP_VAR_ATOM:
-      nlocal = self.extract_global("nlocal")
-      result = (c_double*nlocal)()
-      self.lib.lammps_extract_variable.restype = POINTER(c_double)
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
-      if ptr:
-        for i in range(nlocal): result[i] = ptr[i]
-        self.lib.lammps_free(ptr)
-      else: return None
-      return result
-    return None
-
-  # -------------------------------------------------------------------------
-
-  def flush_buffers(self):
-    """Flush output buffers
-
-    This is a wrapper around the :cpp:func:`lammps_flush_buffers`
-    function of the C-library interface.
-    """
-    self.lib.lammps_flush_buffers(self.lmp)
-
-  # -------------------------------------------------------------------------
-
-  def set_variable(self,name,value):
-    """Set a new value for a LAMMPS string style variable
-
-    This is a wrapper around the :cpp:func:`lammps_set_variable`
-    function of the C-library interface.
-
-    :param name: name of the variable
-    :type name: string
-    :param value: new variable value
-    :type value: any. will be converted to a string
-    :return: either 0 on success or -1 on failure
-    :rtype: int
-    """
-    if name: name = name.encode()
-    else: return -1
-    if value: value = str(value).encode()
-    else: return -1
-    with ExceptionCheck(self):
-      return self.lib.lammps_set_variable(self.lmp,name,value)
-
-  # -------------------------------------------------------------------------
-
-  # return vector of atom properties gathered across procs
-  # 3 variants to match src/library.cpp
-  # name = atom property recognized by LAMMPS in atom->extract()
-  # dtype = 0 for integer values, 1 for double values
-  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
-  # returned data is a 1d vector - doc how it is ordered?
-  # NOTE: need to insure are converting to/from correct Python type
-  #   e.g. for Python list or NumPy or ctypes
-
-  def gather_atoms(self,name,dtype,count):
-    if name: name = name.encode()
-    natoms = self.get_natoms()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*natoms)*c_int)()
-        self.lib.lammps_gather_atoms(self.lmp,name,dtype,count,data)
-      elif dtype == 1:
-        data = ((count*natoms)*c_double)()
-        self.lib.lammps_gather_atoms(self.lmp,name,dtype,count,data)
-      else:
-        return None
-    return data
-
-  # -------------------------------------------------------------------------
-
-  def gather_atoms_concat(self,name,dtype,count):
-    if name: name = name.encode()
-    natoms = self.get_natoms()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*natoms)*c_int)()
-        self.lib.lammps_gather_atoms_concat(self.lmp,name,dtype,count,data)
-      elif dtype == 1:
-        data = ((count*natoms)*c_double)()
-        self.lib.lammps_gather_atoms_concat(self.lmp,name,dtype,count,data)
-      else:
-          return None
-    return data
-
-  def gather_atoms_subset(self,name,dtype,count,ndata,ids):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*ndata)*c_int)()
-        self.lib.lammps_gather_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
-      elif dtype == 1:
-        data = ((count*ndata)*c_double)()
-        self.lib.lammps_gather_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
-      else:
-        return None
-    return data
-
-  # -------------------------------------------------------------------------
-
-  # scatter vector of atom properties across procs
-  # 2 variants to match src/library.cpp
-  # name = atom property recognized by LAMMPS in atom->extract()
-  # type = 0 for integer values, 1 for double values
-  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
-  # assume data is of correct type and length, as created by gather_atoms()
-  # NOTE: need to insure are converting to/from correct Python type
-  #   e.g. for Python list or NumPy or ctypes
-
-  def scatter_atoms(self,name,dtype,count,data):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      self.lib.lammps_scatter_atoms(self.lmp,name,dtype,count,data)
-
-  # -------------------------------------------------------------------------
-
-  def scatter_atoms_subset(self,name,dtype,count,ndata,ids,data):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      self.lib.lammps_scatter_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
-
-
-  # -------------------------------------------------------------------------
-
-  def gather_bonds(self):
-    """Retrieve global list of bonds
-
-    This is a wrapper around the :cpp:func:`lammps_gather_bonds`
-    function of the C-library interface.
-
-    This function returns a tuple with the number of bonds and a
-    flat list of ctypes integer values with the bond type, bond atom1,
-    bond atom2 for each bond.
-
-    .. versionadded:: 28Jul2021
-
-    :return: a tuple with the number of bonds and a list of c_int or c_long
-    :rtype: (int, 3*nbonds*c_tagint)
-    """
-    nbonds = self.extract_global("nbonds")
-    with ExceptionCheck(self):
-        data = ((3*nbonds)*self.c_tagint)()
-        self.lib.lammps_gather_bonds(self.lmp,data)
-        return nbonds,data
-
-  # -------------------------------------------------------------------------
-
-  # return vector of atom/compute/fix properties gathered across procs
-  # 3 variants to match src/library.cpp
-  # name = atom property recognized by LAMMPS in atom->extract()
-  # type = 0 for integer values, 1 for double values
-  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
-  # returned data is a 1d vector - doc how it is ordered?
-  # NOTE: need to insure are converting to/from correct Python type
-  #   e.g. for Python list or NumPy or ctypes
-  def gather(self,name,dtype,count):
-    if name: name = name.encode()
-    natoms = self.get_natoms()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*natoms)*c_int)()
-        self.lib.lammps_gather(self.lmp,name,dtype,count,data)
-      elif dtype == 1:
-        data = ((count*natoms)*c_double)()
-        self.lib.lammps_gather(self.lmp,name,dtype,count,data)
-      else:
-        return None
-    return data
-
-  def gather_concat(self,name,dtype,count):
-    if name: name = name.encode()
-    natoms = self.get_natoms()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*natoms)*c_int)()
-        self.lib.lammps_gather_concat(self.lmp,name,dtype,count,data)
-      elif dtype == 1:
-        data = ((count*natoms)*c_double)()
-        self.lib.lammps_gather_concat(self.lmp,name,dtype,count,data)
-      else:
-        return None
-    return data
-
-  def gather_subset(self,name,dtype,count,ndata,ids):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*ndata)*c_int)()
-        self.lib.lammps_gather_subset(self.lmp,name,dtype,count,ndata,ids,data)
-      elif dtype == 1:
-        data = ((count*ndata)*c_double)()
-        self.lib.lammps_gather_subset(self.lmp,name,dtype,count,ndata,ids,data)
-      else:
-        return None
-    return data
-
-  # scatter vector of atom/compute/fix properties across procs
-  # 2 variants to match src/library.cpp
-  # name = atom property recognized by LAMMPS in atom->extract()
-  # type = 0 for integer values, 1 for double values
-  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
-  # assume data is of correct type and length, as created by gather_atoms()
-  # NOTE: need to insure are converting to/from correct Python type
-  #   e.g. for Python list or NumPy or ctypes
-
-  def scatter(self,name,dtype,count,data):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      self.lib.lammps_scatter(self.lmp,name,dtype,count,data)
-
-  def scatter_subset(self,name,dtype,count,ndata,ids,data):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      self.lib.lammps_scatter_subset(self.lmp,name,dtype,count,ndata,ids,data)
-
-   # -------------------------------------------------------------------------
-
-  def encode_image_flags(self,ix,iy,iz):
-    """ convert 3 integers with image flags for x-, y-, and z-direction
-    into a single integer like it is used internally in LAMMPS
-
-    This method is a wrapper around the :cpp:func:`lammps_encode_image_flags`
-    function of library interface.
-
-    :param ix: x-direction image flag
-    :type  ix: int
-    :param iy: y-direction image flag
-    :type  iy: int
-    :param iz: z-direction image flag
-    :type  iz: int
-    :return: encoded image flags
-    :rtype: lammps.c_imageint
-    """
-    return self.lib.lammps_encode_image_flags(ix,iy,iz)
-
-  # -------------------------------------------------------------------------
-
-  def decode_image_flags(self,image):
-    """ Convert encoded image flag integer into list of three regular integers.
-
-    This method is a wrapper around the :cpp:func:`lammps_decode_image_flags`
-    function of library interface.
-
-    :param image: encoded image flags
-    :type image:  lammps.c_imageint
-    :return: list of three image flags in x-, y-, and z- direction
-    :rtype: list of 3 int
-    """
-
-    flags = (c_int*3)()
-    self.lib.lammps_decode_image_flags(image,byref(flags))
-
-    return [int(i) for i in flags]
-
-  # -------------------------------------------------------------------------
-
-  # create N atoms on all procs
-  # N = global number of atoms
-  # id = ID of each atom (optional, can be None)
-  # type = type of each atom (1 to Ntypes) (required)
-  # x = coords of each atom as (N,3) array (required)
-  # v = velocity of each atom as (N,3) array (optional, can be None)
-  # NOTE: how could we insure are passing correct type to LAMMPS
-  #   e.g. for Python list or NumPy, etc
-  #   ditto for gather_atoms() above
-
-  def create_atoms(self,n,id,type,x,v=None,image=None,shrinkexceed=False):
-    """
-    Create N atoms from list of coordinates and properties
-
-    This function is a wrapper around the :cpp:func:`lammps_create_atoms`
-    function of the C-library interface, and the behavior is similar except
-    that the *v*, *image*, and *shrinkexceed* arguments are optional and
-    default to *None*, *None*, and *False*, respectively. With *None* being
-    equivalent to a ``NULL`` pointer in C.
-
-    The lists of coordinates, types, atom IDs, velocities, image flags can
-    be provided in any format that may be converted into the required
-    internal data types.  Also the list may contain more than *N* entries,
-    but not fewer.  In the latter case, the function will return without
-    attempting to create atoms.  You may use the :py:func:`encode_image_flags
-    <lammps.encode_image_flags>` method to properly combine three integers
-    with image flags into a single integer.
-
-    :param n: number of atoms for which data is provided
-    :type n: int
-    :param id: list of atom IDs with at least n elements or None
-    :type id: list of lammps.tagint
-    :param type: list of atom types
-    :type type: list of int
-    :param x: list of coordinates for x-, y-, and z (flat list of 3n entries)
-    :type x: list of float
-    :param v: list of velocities for x-, y-, and z (flat list of 3n entries) or None (optional)
-    :type v: list of float
-    :param image: list of encoded image flags (optional)
-    :type image: list of lammps.imageint
-    :param shrinkexceed: whether to expand shrink-wrap boundaries if atoms are outside the box (optional)
-    :type shrinkexceed: bool
-    :return: number of atoms created. 0 if insufficient or invalid data
-    :rtype: int
-    """
-    if id is not None:
-      id_lmp = (self.c_tagint*n)()
-      try:
-        id_lmp[:] = id[0:n]
-      except ValueError:
-        return 0
-    else:
-      id_lmp = None
-
-    type_lmp = (c_int*n)()
-    try:
-      type_lmp[:] = type[0:n]
-    except ValueError:
-      return 0
-
-    three_n = 3*n
-    x_lmp = (c_double*three_n)()
-    try:
-      x_lmp[:] = x[0:three_n]
-    except ValueError:
-      return 0
-
-    if v is not None:
-      v_lmp = (c_double*(three_n))()
-      try:
-        v_lmp[:] = v[0:three_n]
-      except ValueError:
-        return 0
-    else:
-      v_lmp = None
-
-    if image is not None:
-      img_lmp = (self.c_imageint*n)()
-      try:
-        img_lmp[:] = image[0:n]
-      except ValueError:
-        return 0
-    else:
-      img_lmp = None
-
-    if shrinkexceed:
-      se_lmp = 1
-    else:
-      se_lmp = 0
-
-    self.lib.lammps_create_atoms.argtypes = [c_void_p, c_int, POINTER(self.c_tagint*n),
-                                     POINTER(c_int*n), POINTER(c_double*three_n),
-                                     POINTER(c_double*three_n),
-                                     POINTER(self.c_imageint*n), c_int]
-    with ExceptionCheck(self):
-      return self.lib.lammps_create_atoms(self.lmp, n, id_lmp, type_lmp, x_lmp, v_lmp, img_lmp, se_lmp)
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_mpi_support(self):
-    """ Report whether the LAMMPS shared library was compiled with a
-    real MPI library or in serial.
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_mpi_support`
-    function of the library interface.
-
-    :return: False when compiled with MPI STUBS, otherwise True
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_mpi_support() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def is_running(self):
-    """ Report whether being called from a function during a run or a minimization
-
-    Various LAMMPS commands must not be called during an ongoing
-    run or minimization.  This property allows to check for that.
-    This is a wrapper around the :cpp:func:`lammps_is_running`
-    function of the library interface.
-
-    .. versionadded:: 9Oct2020
-
-    :return: True when called during a run otherwise false
-    :rtype: bool
-    """
-    return self.lib.lammps_is_running(self.lmp) == 1
-
-  # -------------------------------------------------------------------------
-
-  def force_timeout(self):
-    """ Trigger an immediate timeout, i.e. a "soft stop" of a run.
-
-    This function allows to cleanly stop an ongoing run or minimization
-    at the next loop iteration.
-    This is a wrapper around the :cpp:func:`lammps_force_timeout`
-    function of the library interface.
-
-    .. versionadded:: 9Oct2020
-    """
-    self.lib.lammps_force_timeout(self.lmp)
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_exceptions(self):
-    """ Report whether the LAMMPS shared library was compiled with C++
-    exceptions handling enabled
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_exceptions`
-    function of the library interface.
-
-    :return: state of C++ exception support
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_exceptions() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_gzip_support(self):
-    """ Report whether the LAMMPS shared library was compiled with support
-    for reading and writing compressed files through ``gzip``.
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_gzip_support`
-    function of the library interface.
-
-    :return: state of gzip support
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_gzip_support() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_png_support(self):
-    """ Report whether the LAMMPS shared library was compiled with support
-    for writing images in PNG format.
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_png_support`
-    function of the library interface.
-
-    :return: state of PNG support
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_png_support() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_jpeg_support(self):
-    """ Report whether the LAMMPS shared library was compiled with support
-    for writing images in JPEG format.
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_jpeg_support`
-    function of the library interface.
-
-    :return: state of JPEG support
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_jpeg_support() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_ffmpeg_support(self):
-    """ State of support for writing movies with ``ffmpeg`` in the LAMMPS shared library
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_ffmpeg_support`
-    function of the library interface.
-
-    :return: state of ffmpeg support
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_ffmpeg_support() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def accelerator_config(self):
-    """ Return table with available accelerator configuration settings.
-
-    This is a wrapper around the :cpp:func:`lammps_config_accelerator`
-    function of the library interface which loops over all known packages
-    and categories and returns enabled features as a nested dictionary
-    with all enabled settings as list of strings.
-
-    :return: nested dictionary with all known enabled settings as list of strings
-    :rtype: dictionary
-    """
-
-    result = {}
-    for p in ['GPU', 'KOKKOS', 'INTEL', 'OPENMP']:
-      result[p] = {}
-      c = 'api'
-      result[p][c] = []
-      for s in ['cuda', 'hip', 'phi', 'pthreads', 'opencl', 'openmp', 'serial']:
-        if self.lib.lammps_config_accelerator(p.encode(),c.encode(),s.encode()):
-          result[p][c].append(s)
-      c = 'precision'
-      result[p][c] = []
-      for s in ['double', 'mixed', 'single']:
-        if self.lib.lammps_config_accelerator(p.encode(),c.encode(),s.encode()):
-          result[p][c].append(s)
-    return result
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_gpu_device(self):
-    """ Availability of GPU package compatible device
-
-    This is a wrapper around the :cpp:func:`lammps_has_gpu_device`
-    function of the C library interface.
-
-    :return: True if a GPU package compatible device is present, otherwise False
-    :rtype: bool
-    """
-    return self.lib.lammps_has_gpu_device() != 0
-
-  # -------------------------------------------------------------------------
-
-  def get_gpu_device_info(self):
-    """Return a string with detailed information about any devices that are
-    usable by the GPU package.
-
-    This is a wrapper around the :cpp:func:`lammps_get_gpu_device_info` 
-    function of the C-library interface. 
-
-    :return: GPU device info string
-    :rtype:  string
-    """
-
-    sb = create_string_buffer(8192)
-    self.lib.lammps_get_gpu_device_info(sb,8192)
-    return sb.value.decode()
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def installed_packages(self):
-    """ List of the names of enabled packages in the LAMMPS shared library
-
-    This is a wrapper around the functions :cpp:func:`lammps_config_package_count`
-    and :cpp:func`lammps_config_package_name` of the library interface.
-
-    :return
-    """
-    if self._installed_packages is None:
-      self._installed_packages = []
-      npackages = self.lib.lammps_config_package_count()
-      sb = create_string_buffer(100)
-      for idx in range(npackages):
-        self.lib.lammps_config_package_name(idx, sb, 100)
-        self._installed_packages.append(sb.value.decode())
-    return self._installed_packages
-
-  # -------------------------------------------------------------------------
-
-  def has_style(self, category, name):
-    """Returns whether a given style name is available in a given category
-
-    This is a wrapper around the function :cpp:func:`lammps_has_style`
-    of the library interface.
-
-    :param category: name of category
-    :type  category: string
-    :param name: name of the style
-    :type  name: string
-
-    :return: true if style is available in given category
-    :rtype:  bool
-    """
-    return self.lib.lammps_has_style(self.lmp, category.encode(), name.encode()) != 0
-
-  # -------------------------------------------------------------------------
-
-  def available_styles(self, category):
-    """Returns a list of styles available for a given category
-
-    This is a wrapper around the functions :cpp:func:`lammps_style_count()`
-    and :cpp:func:`lammps_style_name()` of the library interface.
-
-    :param category: name of category
-    :type  category: string
-
-    :return: list of style names in given category
-    :rtype:  list
-    """
-    if self._available_styles is None:
-      self._available_styles = {}
-
-    if category not in self._available_styles:
-      self._available_styles[category] = []
-      with ExceptionCheck(self):
-        nstyles = self.lib.lammps_style_count(self.lmp, category.encode())
-      sb = create_string_buffer(100)
-      for idx in range(nstyles):
-        with ExceptionCheck(self):
-          self.lib.lammps_style_name(self.lmp, category.encode(), idx, sb, 100)
-        self._available_styles[category].append(sb.value.decode())
-    return self._available_styles[category]
-
-  # -------------------------------------------------------------------------
-
-  def has_id(self, category, name):
-    """Returns whether a given ID name is available in a given category
-
-    This is a wrapper around the function :cpp:func:`lammps_has_id`
-    of the library interface.
-
-    .. versionadded:: 9Oct2020
-
-    :param category: name of category
-    :type  category: string
-    :param name: name of the ID
-    :type  name: string
-
-    :return: true if ID is available in given category
-    :rtype:  bool
-    """
-    return self.lib.lammps_has_id(self.lmp, category.encode(), name.encode()) != 0
-
-  # -------------------------------------------------------------------------
-
-  def available_ids(self, category):
-    """Returns a list of IDs available for a given category
-
-    This is a wrapper around the functions :cpp:func:`lammps_id_count()`
-    and :cpp:func:`lammps_id_name()` of the library interface.
-
-    .. versionadded:: 9Oct2020
-
-    :param category: name of category
-    :type  category: string
-
-    :return: list of id names in given category
-    :rtype:  list
-    """
-
-    categories = ['compute','dump','fix','group','molecule','region','variable']
-    available_ids = []
-    if category in categories:
-      num = self.lib.lammps_id_count(self.lmp, category.encode())
-      sb = create_string_buffer(100)
-      for idx in range(num):
-        self.lib.lammps_id_name(self.lmp, category.encode(), idx, sb, 100)
-        available_ids.append(sb.value.decode())
-    return available_ids
-
-  # -------------------------------------------------------------------------
-
-  def available_plugins(self, category):
-    """Returns a list of plugins available for a given category
-
-    This is a wrapper around the functions :cpp:func:`lammps_plugin_count()`
-    and :cpp:func:`lammps_plugin_name()` of the library interface.
-
-    .. versionadded:: 10Mar2021
-
-    :return: list of style/name pairs of loaded plugins
-    :rtype:  list
-    """
-
-    available_plugins = []
-    num = self.lib.lammps_plugin_count(self.lmp)
-    sty = create_string_buffer(100)
-    nam = create_string_buffer(100)
-    for idx in range(num):
-      self.lib.lammps_plugin_name(idx, sty, nam, 100)
-      available_plugins.append([sty.value.decode(), nam.value.decode()])
-    return available_plugins
-
-  # -------------------------------------------------------------------------
-
-  def set_fix_external_callback(self, fix_id, callback, caller=None):
-    """Set the callback function for a fix external instance with a given fix ID.
-
-    Optionally also set a reference to the calling object.
-
-    This is a wrapper around the :cpp:func:`lammps_set_fix_external_callback` function
-    of the C-library interface.  However this is set up to call a Python function with
-    the following arguments.
-
-    .. code-block: python
-
-       def func(object, ntimestep, nlocal, tag, x, f):
-
-    - object is the value of the "caller" argument
-    - ntimestep is the current timestep
-    - nlocal is the number of local atoms on the current MPI process
-    - tag is a 1d NumPy array of integers representing the atom IDs of the local atoms
-    - x is a 2d NumPy array of doubles of the coordinates of the local atoms
-    - f is a 2d NumPy array of doubles of the forces on the local atoms that will be added
-
-    .. versionchanged:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param callback: Python function that will be called from fix external
-    :type: function
-    :param caller: reference to some object passed to the callback function
-    :type: object, optional
-    """
-    import numpy as np
-
-    def callback_wrapper(caller, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr):
-      tag = self.numpy.iarray(self.c_tagint, tag_ptr, nlocal, 1)
-      x   = self.numpy.darray(x_ptr, nlocal, 3)
-      f   = self.numpy.darray(fext_ptr, nlocal, 3)
-      callback(caller, ntimestep, nlocal, tag, x, f)
-
-    cFunc   = self.FIX_EXTERNAL_CALLBACK_FUNC(callback_wrapper)
-    cCaller = caller
-
-    self.callback[fix_id] = { 'function': cFunc, 'caller': caller }
-    with ExceptionCheck(self):
-      self.lib.lammps_set_fix_external_callback(self.lmp, fix_id.encode(), cFunc, cCaller)
-
-  # -------------------------------------------------------------------------
-
-  def fix_external_get_force(self, fix_id):
-    """Get access to the array with per-atom forces of a fix external instance with a given fix ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_get_force` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :return: requested data
-    :rtype: ctypes.POINTER(ctypes.POINTER(ctypes.double))
-    """
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_get_force(self.lmp, fix_id.encode())
-
-  # -------------------------------------------------------------------------
-
-  def fix_external_set_energy_global(self, fix_id, eng):
-    """Set the global energy contribution for a fix external instance with the given ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_global` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param eng:     potential energy value to be added by fix external
-    :type: float
-    """
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_energy_global(self.lmp, fix_id.encode(), eng)
-
-  # -------------------------------------------------------------------------
-
-  def fix_external_set_virial_global(self, fix_id, virial):
-    """Set the global virial contribution for a fix external instance with the given ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_global` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param eng:     list of 6 floating point numbers with the virial to be added by fix external
-    :type: float
-    """
-
-    cvirial = (6*c_double)(*virial)
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_virial_global(self.lmp, fix_id.encode(), cvirial)
-
-  # -------------------------------------------------------------------------
-
-  def fix_external_set_energy_peratom(self, fix_id, eatom):
-    """Set the per-atom energy contribution for a fix external instance with the given ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_peratom` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param eatom:   list of potential energy values for local atoms to be added by fix external
-    :type: float
-    """
-
-    nlocal = self.extract_setting('nlocal')
-    if len(eatom) < nlocal:
-      raise Exception('per-atom energy list length must be at least nlocal')
-    ceatom = (nlocal*c_double)(*eatom)
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_energy_peratom(self.lmp, fix_id.encode(), ceatom)
-
-  # -------------------------------------------------------------------------
-
-  def fix_external_set_virial_peratom(self, fix_id, vatom):
-    """Set the per-atom virial contribution for a fix external instance with the given ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_peratom` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param vatom:     list of natoms lists with 6 floating point numbers to be added by fix external
-    :type: float
-    """
-
-    # copy virial data to C compatible buffer
-    nlocal = self.extract_setting('nlocal')
-    if len(vatom) < nlocal:
-      raise Exception('per-atom virial first dimension must be at least nlocal')
-    if len(vatom[0]) != 6:
-      raise Exception('per-atom virial second dimension must be 6')
-    vbuf = (c_double * 6)
-    vptr = POINTER(c_double)
-    c_virial = (vptr * nlocal)()
-    for i in range(nlocal):
-        c_virial[i] = vbuf()
-        for j in range(6):
-          c_virial[i][j] = vatom[i][j]
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_virial_peratom(self.lmp, fix_id.encode(), c_virial)
-
-  # -------------------------------------------------------------------------
-  def fix_external_set_vector_length(self, fix_id, length):
-    """Set the vector length for a global vector stored with fix external for analysis
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector_length` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param length:  length of the global vector
-    :type: int
-    """
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_vector_length(self.lmp, fix_id.encode(), length)
-
-  # -------------------------------------------------------------------------
-  def fix_external_set_vector(self, fix_id, idx, val):
-    """Store a global vector value for a fix external instance with the given ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param idx:     1-based index of the value in the global vector
-    :type: int
-    :param val:     value to be stored in the global vector
-    :type: float
-    """
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_vector(self.lmp, fix_id.encode(), idx, val)
-
-  # -------------------------------------------------------------------------
-
-  def get_neighlist(self, idx):
-    """Returns an instance of :class:`NeighList` which wraps access to the neighbor list with the given index
-
-    See :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist()>` if you want to use
-    NumPy arrays instead of ``c_int`` pointers.
-
-    :param idx: index of neighbor list
-    :type  idx: int
-    :return: an instance of :class:`NeighList` wrapping access to neighbor list data
-    :rtype:  NeighList
-    """
-    if idx < 0:
-        return None
-    return NeighList(self, idx)
-
-  # -------------------------------------------------------------------------
-
-  def get_neighlist_size(self, idx):
-    """Return the number of elements in neighbor list with the given index
-
-    :param idx: neighbor list index
-    :type  idx: int
-    :return: number of elements in neighbor list with index idx
-    :rtype:  int
-     """
-    return self.lib.lammps_neighlist_num_elements(self.lmp, idx)
-
-  # -------------------------------------------------------------------------
-
-  def get_neighlist_element_neighbors(self, idx, element):
-    """Return data of neighbor list entry
-
-    :param element: neighbor list index
-    :type  element: int
-    :param element: neighbor list element index
-    :type  element: int
-    :return: tuple with atom local index, number of neighbors and array of neighbor local atom indices
-    :rtype:  (int, int, POINTER(c_int))
-    """
-    c_iatom = c_int()
-    c_numneigh = c_int()
-    c_neighbors = POINTER(c_int)()
-    self.lib.lammps_neighlist_element_neighbors(self.lmp, idx, element, byref(c_iatom), byref(c_numneigh), byref(c_neighbors))
-    return c_iatom.value, c_numneigh.value, c_neighbors
-
-  # -------------------------------------------------------------------------
-
-  def find_pair_neighlist(self, style, exact=True, nsub=0, reqid=0):
-    """Find neighbor list index of pair style neighbor list
-
-    Search for a neighbor list requested by a pair style instance that
-    matches "style".  If exact is True, the pair style name must match
-    exactly. If exact is False, the pair style name is matched against
-    "style" as regular expression or sub-string. If the pair style is a
-    hybrid pair style, the style is instead matched against the hybrid
-    sub-styles. If the same pair style is used as sub-style multiple
-    types, you must set nsub to a value n > 0 which indicates the nth
-    instance of that sub-style to be used (same as for the pair_coeff
-    command). The default value of 0 will fail to match in that case.
-
-    Once the pair style instance has been identified, it may have
-    requested multiple neighbor lists. Those are uniquely identified by
-    a request ID > 0 as set by the pair style. Otherwise the request
-    ID is 0.
-
-    :param style: name of pair style that should be searched for
-    :type  style: string
-    :param exact: controls whether style should match exactly or only must be contained in pair style name, defaults to True
-    :type  exact: bool, optional
-    :param nsub:  match nsub-th hybrid sub-style, defaults to 0
-    :type  nsub:  int, optional
-    :param reqid: list request id, > 0 in case there are more than one, defaults to 0
-    :type  reqid:   int, optional
-    :return: neighbor list index if found, otherwise -1
-    :rtype:  int
-
-    """
-    style = style.encode()
-    exact = int(exact)
-    idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, exact, nsub, reqid)
-    return idx
-
-  # -------------------------------------------------------------------------
-
-  def find_fix_neighlist(self, fixid, reqid=0):
-    """Find neighbor list index of fix neighbor list
-
-    The fix instance requesting the neighbor list is uniquely identified
-    by the fix ID.  In case the fix has requested multiple neighbor
-    lists, those are uniquely identified by a request ID > 0 as set by
-    the fix.  Otherwise the request ID is 0 (the default).
-
-    :param fixid: name of fix
-    :type  fixid: string
-    :param reqid:   id of neighbor list request, in case there are more than one request, defaults to 0
-    :type  reqid:   int, optional
-    :return: neighbor list index if found, otherwise -1
-    :rtype:  int
-
-    """
-    fixid = fixid.encode()
-    idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, reqid)
-    return idx
-
-  # -------------------------------------------------------------------------
-
-  def find_compute_neighlist(self, computeid, reqid=0):
-    """Find neighbor list index of compute neighbor list
-
-    The compute instance requesting the neighbor list is uniquely
-    identified by the compute ID.  In case the compute has requested
-    multiple neighbor lists, those are uniquely identified by a request
-    ID > 0 as set by the compute.  Otherwise the request ID is 0 (the
-    default).
-
-    :param computeid: name of compute
-    :type  computeid: string
-    :param reqid:   index of neighbor list request, in case there are more than one request, defaults to 0
-    :type  reqid:   int, optional
-    :return: neighbor list index if found, otherwise -1
-    :rtype:  int
-
-    """
-    computeid = computeid.encode()
-    idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, reqid)
-    return idx
diff --git a/python/lammps/data.py b/python/lammps/data.py
deleted file mode 100644
index 731a8c514a..0000000000
--- a/python/lammps/data.py
+++ /dev/null
@@ -1,92 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-################################################################################
-# LAMMPS data structures
-# Written by Richard Berger <richard.berger@temple.edu>
-################################################################################
-
-class NeighList(object):
-    """This is a wrapper class that exposes the contents of a neighbor list.
-
-    It can be used like a regular Python list. Each element is a tuple of:
-
-    * the atom local index
-    * its number of neighbors
-    * and a pointer to an c_int array containing local atom indices of its
-      neighbors
-
-    Internally it uses the lower-level LAMMPS C-library interface.
-
-    :param lmp: reference to instance of :py:class:`lammps`
-    :type  lmp: lammps
-    :param idx: neighbor list index
-    :type  idx: int
-    """
-    def __init__(self, lmp, idx):
-        self.lmp = lmp
-        self.idx = idx
-
-    def __str__(self):
-        return "Neighbor List ({} atoms)".format(self.size)
-
-    def __repr__(self):
-        return self.__str__()
-
-    @property
-    def size(self):
-        """
-        :return: number of elements in neighbor list
-        """
-        return self.lmp.get_neighlist_size(self.idx)
-
-    def get(self, element):
-        """
-        Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list
-
-        :return: tuple with atom local index, number of neighbors and ctypes pointer to neighbor's local atom indices
-        :rtype:  (int, int, ctypes.POINTER(c_int))
-        """
-        iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element)
-        return iatom, numneigh, neighbors
-
-    # the methods below implement the iterator interface, so NeighList can be used like a regular Python list
-
-    def __getitem__(self, element):
-        return self.get(element)
-
-    def __len__(self):
-        return self.size
-
-    def __iter__(self):
-        inum = self.size
-
-        for ii in range(inum):
-            yield self.get(ii)
-
-    def find(self, iatom):
-        """
-        Find the neighbor list for a specific (local) atom iatom.
-        If there is no list for iatom, (-1, None) is returned.
-
-        :return: tuple with number of neighbors and ctypes pointer to neighbor's local atom indices
-        :rtype:  (int, ctypes.POINTER(c_int))
-        """
-
-        inum = self.size
-        for ii in range(inum):
-            idx, numneigh, neighbors = self.get(ii)
-            if idx == iatom:
-                return numneigh, neighbors
-
-        return -1, None
diff --git a/python/lammps/formats.py b/python/lammps/formats.py
deleted file mode 100644
index b7c267466f..0000000000
--- a/python/lammps/formats.py
+++ /dev/null
@@ -1,227 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-################################################################################
-# LAMMPS output formats
-# Written by Richard Berger <richard.berger@temple.edu>
-# and Axel Kohlmeyer <akohlmey@gmail.com>
-################################################################################
-
-import re
-
-has_yaml = False
-try:
-  import yaml
-  has_yaml = True
-  try:
-    from yaml import CSafeLoader as Loader
-  except ImportError:
-    from yaml import SafeLoader as Loader
-except ImportError:
-  # ignore here, raise an exception when trying to parse yaml instead
-  pass
-
-class LogFile:
-  """Reads LAMMPS log files and extracts the thermo information
-
-  It supports the line, multi, and yaml thermo output styles.
-
-  :param filename: path to log file
-  :type  filename: str
-
-  :ivar runs: List of LAMMPS runs in log file. Each run is a dictionary with
-              thermo fields as keys, storing the values over time
-  :ivar errors: List of error lines in log file
-  """
-
-  STYLE_DEFAULT = 0
-  STYLE_MULTI   = 1
-  STYLE_YAML    = 2
-
-  def __init__(self, filename):
-    alpha = re.compile(r'[a-df-zA-DF-Z]') # except e or E for floating-point numbers
-    kvpairs = re.compile(r'([a-zA-Z_0-9]+)\s+=\s*([0-9\.eE\-]+)')
-    style = LogFile.STYLE_DEFAULT
-    yamllog = ""
-    self.runs = []
-    self.errors = []
-    with open(filename, 'rt') as f:
-        in_thermo = False
-        in_data_section = False
-        for line in f:
-            if "ERROR" in line or "exited on signal" in line:
-                self.errors.append(line)
-
-            elif re.match(r'^ *Step ', line):
-                in_thermo = True
-                in_data_section = True
-                keys = line.split()
-                current_run = {}
-                for k in keys:
-                    current_run[k] = []
-
-            elif re.match(r'^(keywords:.*$|data:$|---$|  - \[.*\]$)', line):
-                if not has_yaml:
-                  raise Exception('Cannot process YAML format logs without the PyYAML Python module')
-                style = LogFile.STYLE_YAML
-                yamllog += line;
-                current_run = {}
-
-            elif re.match(r'^\.\.\.$', line):
-                thermo = yaml.load(yamllog, Loader=Loader)
-                for k in thermo['keywords']:
-                    current_run[k] = []
-                for step in thermo['data']:
-                    icol = 0
-                    for k in thermo['keywords']:
-                        current_run[k].append(step[icol])
-                        icol += 1
-                self.runs.append(current_run)
-                yamllog = ""
-
-            elif re.match(r'^------* Step ', line):
-                if not in_thermo:
-                   current_run = {'Step': [], 'CPU': []}
-                in_thermo = True
-                in_data_section = True
-                style = LogFile.STYLE_MULTI
-                str_step, str_cpu = line.strip('-\n').split('-----')
-                step = float(str_step.split()[1])
-                cpu  = float(str_cpu.split('=')[1].split()[0])
-                current_run["Step"].append(step)
-                current_run["CPU"].append(cpu)
-
-            elif line.startswith('Loop time of'):
-                in_thermo = False
-                if style != LogFile.STYLE_YAML:
-                    self.runs.append(current_run)
-
-            elif in_thermo and in_data_section:
-                if style == LogFile.STYLE_DEFAULT:
-                    if alpha.search(line):
-                        continue
-                    for k, v in zip(keys, map(float, line.split())):
-                        current_run[k].append(v)
-
-                elif style == LogFile.STYLE_MULTI:
-                    if '=' not in line:
-                        in_data_section = False
-                        continue
-                    for k,v in kvpairs.findall(line):
-                        if k not in current_run:
-                            current_run[k] = [float(v)]
-                        else:
-                            current_run[k].append(float(v))
-
-class AvgChunkFile:
-  """Reads files generated by fix ave/chunk
-
-  :param filename: path to ave/chunk file
-  :type  filename: str
-
-  :ivar timesteps: List of timesteps stored in file
-  :ivar total_count: total count over time
-  :ivar chunks: List of chunks. Each chunk is a dictionary containing its ID, the coordinates, and the averaged quantities
-  """
-  def __init__(self, filename):
-    with open(filename, 'rt') as f:
-      timestep = None
-      chunks_read = 0
-
-      self.timesteps = []
-      self.total_count = []
-      self.chunks = []
-
-      for lineno, line in enumerate(f):
-        if lineno == 0:
-          if not line.startswith("# Chunk-averaged data for fix"):
-            raise Exception("Chunk data reader only supports default avg/chunk headers!")
-          parts = line.split()
-          self.fix_name = parts[5]
-          self.group_name = parts[8]
-          continue
-        elif lineno == 1:
-          if not line.startswith("# Timestep Number-of-chunks Total-count"):
-            raise Exception("Chunk data reader only supports default avg/chunk headers!")
-          continue
-        elif lineno == 2:
-          if not line.startswith("#"):
-            raise Exception("Chunk data reader only supports default avg/chunk headers!")
-          columns = line.split()[1:]
-          ndim = line.count("Coord")
-          compress = 'OrigID' in line
-          if ndim > 0:
-            coord_start = columns.index("Coord1")
-            coord_end   = columns.index("Coord%d" % ndim)
-            ncount_start = coord_end + 1
-            data_start = ncount_start + 1
-          else:
-            coord_start = None
-            coord_end = None
-            ncount_start = 2
-            data_start = 3
-          continue
-
-        parts = line.split()
-
-        if timestep is None:
-          timestep = int(parts[0])
-          num_chunks = int(parts[1])
-          total_count = float(parts[2])
-
-          self.timesteps.append(timestep)
-          self.total_count.append(total_count)
-
-          for i in range(num_chunks):
-            self.chunks.append({
-              'coord' : [],
-              'ncount' : []
-            })
-        elif chunks_read < num_chunks:
-          chunk = int(parts[0])
-          ncount = float(parts[ncount_start])
-
-          if compress:
-            chunk_id = int(parts[1])
-          else:
-            chunk_id = chunk
-
-          current = self.chunks[chunk_id - 1]
-          current['id'] = chunk_id
-          current['ncount'].append(ncount)
-
-          if ndim > 0:
-            coord = tuple(map(float, parts[coord_start:coord_end+1]))
-            current['coord'].append(coord)
-
-          for i, data_column in list(enumerate(columns))[data_start:]:
-            value = float(parts[i])
-
-            if data_column in current:
-              current[data_column].append(value)
-            else:
-              current[data_column] = [value]
-
-          chunks_read += 1
-          assert chunk == chunks_read
-        else:
-          # do not support changing number of chunks
-          if not (num_chunks == int(parts[1])):
-            raise Exception("Currently, changing numbers of chunks are not supported.")
-
-          timestep = int(parts[0])
-          total_count = float(parts[2])
-          chunks_read = 0
-
-          self.timesteps.append(timestep)
-          self.total_count.append(total_count)
diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
deleted file mode 100644
index 57fe97d803..0000000000
--- a/python/lammps/mliap/__init__.py
+++ /dev/null
@@ -1,20 +0,0 @@
-
-# Check compatiblity of this build with the python shared library.
-# If this fails, lammps will segfault because its library will
-# try to improperly start up a new interpreter.
-import sysconfig
-import ctypes
-library = sysconfig.get_config_vars('INSTSONAME')[0]
-try:
-    pylib = ctypes.CDLL(library)
-except OSError as e:
-    if pylib.endswith(".a"):
-        pylib.strip(".a") + ".so"
-        pylib = ctypes.CDLL(library)
-    else:
-        raise e
-if not pylib.Py_IsInitialized():
-    raise RuntimeError("This interpreter is not compatible with python-based mliap for LAMMPS.")
-del sysconfig, ctypes, library, pylib
-
-from .loader import load_model, activate_mliappy
diff --git a/python/lammps/mliap/loader.py b/python/lammps/mliap/loader.py
deleted file mode 100644
index dff791bfc1..0000000000
--- a/python/lammps/mliap/loader.py
+++ /dev/null
@@ -1,52 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-# ----------------------------------------------------------------------
-#   Contributing author: Nicholas Lubbers (LANL)
-# -------------------------------------------------------------------------
-
-
-import sys
-import importlib.util
-import importlib.machinery
-
-def activate_mliappy(lmp):
-    try:
-        # Begin Importlib magic to find the embedded python module
-        # This is needed because the filename for liblammps does not
-        # match the spec for normal python modules, wherein
-        # file names match with PyInit function names.
-        # Also, python normally doesn't look for extensions besides '.so'
-        # We fix both of these problems by providing an explict
-        # path to the extension module 'mliap_model_python_couple' in
-
-        path = lmp.lib._name
-        loader = importlib.machinery.ExtensionFileLoader('mliap_model_python_couple', path)
-        spec = importlib.util.spec_from_loader('mliap_model_python_couple', loader)
-        module = importlib.util.module_from_spec(spec)
-        sys.modules['mliap_model_python_couple'] = module
-        spec.loader.exec_module(module)
-        # End Importlib magic to find the embedded python module
-
-    except Exception as ee:
-        raise ImportError("Could not load ML-IAP python coupling module.") from ee
-
-def load_model(model):
-    try:
-        import mliap_model_python_couple
-    except ImportError as ie:
-        raise ImportError("ML-IAP python module must be activated before loading\n"
-                          "the pair style. Call lammps.mliap.activate_mliappy(lmp)."
-                          ) from ie
-    mliap_model_python_couple.load_from_python(model)
-
diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py
deleted file mode 100644
index 9aa2da80f4..0000000000
--- a/python/lammps/mliap/pytorch.py
+++ /dev/null
@@ -1,326 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-# ----------------------------------------------------------------------
-#   Contributing author: Nicholas Lubbers (LANL)
-# -------------------------------------------------------------------------
-
-import numpy as np
-import torch
-
-def calc_n_params(model):
-    """
-    Returns the sum of two decimal numbers in binary digits.
-
-        Parameters:
-                model (torch.nn.Module): Network model that maps descriptors to a per atom attribute
-
-        Returns:
-                n_params (int): Number of NN model parameters
-    """
-    return sum(p.nelement() for p in model.parameters())
-
-class TorchWrapper(torch.nn.Module):
-    """
-    A class to wrap Modules to ensure lammps mliap compatability.
-
-    ...
-
-    Attributes
-    ----------
-    model : torch.nn.Module
-        Network model that maps descriptors to a per atom attribute
-
-    device : torch.nn.Module (None)
-        Accelerator device
-
-    dtype : torch.dtype (torch.float64)
-        Dtype to use on device
-
-    n_params : torch.nn.Module (None)
-        Number of NN model parameters
-
-    n_descriptors : int
-        Max number of per atom descriptors
-
-    n_elements : int
-        Max number of elements
-
-
-    Methods
-    -------
-    forward(descriptors, elems):
-        Feeds descriptors to network model to produce per atom energies and forces.
-    """
-
-    def __init__(self, model, n_descriptors, n_elements, n_params=None, device=None, dtype=torch.float64):
-        """
-        Constructs all the necessary attributes for the network module.
-
-        Parameters
-        ----------
-            model : torch.nn.Module
-                Network model that maps descriptors to a per atom attribute
-
-            n_descriptors : int
-                Max number of per atom descriptors
-
-            n_elements : int
-                Max number of elements
-
-            n_params : torch.nn.Module (None)
-                Number of NN model parameters
-            
-            device : torch.nn.Module (None)
-                Accelerator device
-            
-            dtype : torch.dtype (torch.float64)
-                Dtype to use on device
-        """
-
-        super().__init__()
-
-        self.model = model
-        self.device = device
-        self.dtype = dtype
-
-        # Put model on device and convert to dtype
-        self.to(self.dtype)
-        self.to(self.device)
-
-        if n_params is None:
-            n_params = calc_n_params(model)
-
-        self.n_params = n_params
-        self.n_descriptors = n_descriptors
-        self.n_elements = n_elements
-
-    def forward(self, elems, descriptors, beta, energy):
-        """
-        Takes element types and descriptors calculated via lammps and
-        calculates the per atom energies and forces.
-
-        Parameters
-        ----------
-        elems : numpy.array
-            Per atom element types
-
-        descriptors : numpy.array
-            Per atom descriptors
-
-        beta : numpy.array
-            Expired beta array to be filled with new betas
-
-        energy : numpy.array
-            Expired per atom energy array to be filled with new per atom energy
-            (Note: This is a pointer to the lammps per atom energies)
-
-
-        Returns
-        -------
-        None
-        """
-
-        descriptors = torch.from_numpy(descriptors).to(dtype=self.dtype, device=self.device).requires_grad_(True)
-        elems = torch.from_numpy(elems).to(dtype=torch.long, device=self.device) - 1
-
-        with torch.autograd.enable_grad():
-
-            energy_nn = self.model(descriptors, elems)
-            if energy_nn.ndim > 1:
-                energy_nn = energy_nn.flatten()
-
-            beta_nn = torch.autograd.grad(energy_nn.sum(), descriptors)[0]
-
-        beta[:] = beta_nn.detach().cpu().numpy().astype(np.float64)
-        energy[:] = energy_nn.detach().cpu().numpy().astype(np.float64)
-
-
-class IgnoreElems(torch.nn.Module):
-    """
-    A class to represent a NN model agnostic of element typing.
-
-    ...
-
-    Attributes
-    ----------
-    subnet : torch.nn.Module
-        Network model that maps descriptors to a per atom attribute
-
-    Methods
-    -------
-    forward(descriptors, elems):
-        Feeds descriptors to network model
-    """
-
-    def __init__(self, subnet):
-        """
-        Constructs all the necessary attributes for the network module.
-
-        Parameters
-        ----------
-            subnet : torch.nn.Module
-                Network model that maps descriptors to a per atom attribute
-        """
-
-        super().__init__()
-        self.subnet = subnet
-
-    def forward(self, descriptors, elems):
-        """
-        Feeds descriptors to network model
-
-        Parameters
-        ----------
-        descriptors : torch.tensor
-            Per atom descriptors
-
-        elems : torch.tensor
-            Per atom element types
-
-        Returns
-        -------
-        self.subnet(descriptors) : torch.tensor
-            Per atom attribute computed by the network model
-        """
-
-        return self.subnet(descriptors)
-
-
-class UnpackElems(torch.nn.Module):
-    """
-    A class to represent a NN model pseudo-agnostic of element typing for
-    systems with multiple element typings.
-
-    ...
-
-    Attributes
-    ----------
-    subnet : torch.nn.Module
-        Network model that maps descriptors to a per atom attribute
-
-    n_types : int
-        Number of atom types used in training the NN model.
-
-    Methods
-    -------
-    forward(descriptors, elems):
-        Feeds descriptors to network model after adding zeros into
-        descriptor columns relating to different atom types
-    """
-
-    def __init__(self, subnet, n_types):
-        """
-        Constructs all the necessary attributes for the network module.
-
-        Parameters
-        ----------
-            subnet : torch.nn.Module
-                Network model that maps descriptors to a per atom attribute.
-
-            n_types : int
-                Number of atom types used in training the NN model.
-        """
-        super().__init__()
-        self.subnet = subnet
-        self.n_types = n_types
-
-    def forward(self, descriptors, elems):
-        """
-        Feeds descriptors to network model after adding zeros into
-        descriptor columns relating to different atom types
-
-        Parameters
-        ----------
-        descriptors : torch.tensor
-            Per atom descriptors
-
-        elems : torch.tensor
-            Per atom element types
-
-        Returns
-        -------
-        self.subnet(descriptors) : torch.tensor
-            Per atom attribute computed by the network model
-        """
-
-        unpacked_descriptors = torch.zeros(elems.shape[0], self.n_types, descriptors.shape[1], dtype=torch.float64)
-        for i, ind in enumerate(elems):
-            unpacked_descriptors[i, ind, :] = descriptors[i]
-        return self.subnet(torch.reshape(unpacked_descriptors, (elems.shape[0], -1)), elems)
-
-
-class ElemwiseModels(torch.nn.Module):
-    """
-    A class to represent a NN model dependent on element typing.
-
-    ...
-
-    Attributes
-    ----------
-    subnets : list of torch.nn.Modules
-        Per element type network models that maps per element type
-        descriptors to a per atom attribute.
-
-    n_types : int
-        Number of atom types used in training the NN model.
-
-    Methods
-    -------
-    forward(descriptors, elems):
-        Feeds descriptors to network model after adding zeros into
-        descriptor columns relating to different atom types
-    """
-
-    def __init__(self, subnets, n_types):
-        """
-        Constructs all the necessary attributes for the network module.
-
-        Parameters
-        ----------
-            subnets : list of torch.nn.Modules
-                Per element type network models that maps per element
-                type descriptors to a per atom attribute.
-
-            n_types : int
-                Number of atom types used in training the NN model.
-        """
-
-        super().__init__()
-        self.subnets = subnets
-        self.n_types = n_types
-
-    def forward(self, descriptors, elems):
-        """
-        Feeds descriptors to network model after adding zeros into
-        descriptor columns relating to different atom types
-
-        Parameters
-        ----------
-        descriptors : torch.tensor
-            Per atom descriptors
-
-        elems : torch.tensor
-            Per atom element types
-
-        Returns
-        -------
-        self.subnets(descriptors) : torch.tensor
-            Per atom attribute computed by the network model
-        """
-
-        per_atom_attributes = torch.zeros(elems.size[0])
-        given_elems, elem_indices = torch.unique(elems, return_inverse=True)
-        for i, elem in enumerate(given_elems):
-            per_atom_attribute[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i])
-        return per_atom_attributes
diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py
deleted file mode 100644
index ce0cb35e47..0000000000
--- a/python/lammps/numpy_wrapper.py
+++ /dev/null
@@ -1,483 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-################################################################################
-# NumPy additions
-# Written by Richard Berger <richard.berger@temple.edu>
-################################################################################
-
-import warnings
-from ctypes import POINTER, c_void_p, c_char_p, c_double, c_int, c_int32, c_int64, cast
-
-
-from .constants import *                # lgtm [py/polluting-import]
-from .data import NeighList
-
-
-class numpy_wrapper:
-  """lammps API NumPy Wrapper
-
-  This is a wrapper class that provides additional methods on top of an
-  existing :py:class:`lammps` instance. The methods transform raw ctypes
-  pointers into NumPy arrays, which give direct access to the
-  original data while protecting against out-of-bounds accesses.
-
-  There is no need to explicitly instantiate this class. Each instance
-  of :py:class:`lammps` has a :py:attr:`numpy <lammps.numpy>` property
-  that returns an instance.
-
-  :param lmp: instance of the :py:class:`lammps` class
-  :type  lmp: lammps
-  """
-  def __init__(self, lmp):
-    self.lmp = lmp
-
-  # -------------------------------------------------------------------------
-
-  def _ctype_to_numpy_int(self, ctype_int):
-    import numpy as np
-    if ctype_int == c_int32:
-      return np.int32
-    elif ctype_int == c_int64:
-      return np.int64
-    return np.intc
-
-  # -------------------------------------------------------------------------
-
-  def extract_atom(self, name, dtype=LAMMPS_AUTODETECT, nelem=LAMMPS_AUTODETECT, dim=LAMMPS_AUTODETECT):
-    """Retrieve per-atom properties from LAMMPS as NumPy arrays
-
-    This is a wrapper around the :py:meth:`lammps.extract_atom()` method.
-    It behaves the same as the original method, but returns NumPy arrays
-    instead of ``ctypes`` pointers.
-
-    .. note::
-
-       While the returned arrays of per-atom data are dimensioned
-       for the range [0:nmax] - as is the underlying storage -
-       the data is usually only valid for the range of [0:nlocal],
-       unless the property of interest is also updated for ghost
-       atoms.  In some cases, this depends on a LAMMPS setting, see
-       for example :doc:`comm_modify vel yes <comm_modify>`.
-
-    :param name: name of the property
-    :type name:  string
-    :param dtype: type of the returned data (see :ref:`py_datatype_constants`)
-    :type dtype:  int, optional
-    :param nelem: number of elements in array
-    :type nelem:  int, optional
-    :param dim: dimension of each element
-    :type dim:  int, optional
-    :return: requested data as NumPy array with direct access to C data or None
-    :rtype: numpy.array or NoneType
-    """
-    if dtype == LAMMPS_AUTODETECT:
-      dtype = self.lmp.extract_atom_datatype(name)
-
-    if nelem == LAMMPS_AUTODETECT:
-      if name == "mass":
-        nelem = self.lmp.extract_global("ntypes") + 1
-      else:
-        nelem = self.lmp.extract_global("nlocal")
-    if dim == LAMMPS_AUTODETECT:
-      if dtype in (LAMMPS_INT_2D, LAMMPS_DOUBLE_2D, LAMMPS_INT64_2D):
-        # TODO add other fields
-        if name in ("x", "v", "f", "x0","omega", "angmom", "torque", "csforce", "vforce", "vest"):
-          dim = 3
-        elif name == "smd_data_9":
-          dim = 9
-        elif name == "smd_stress":
-          dim = 6
-        else:
-          dim = 2
-      else:
-        dim = 1
-
-    raw_ptr = self.lmp.extract_atom(name, dtype)
-
-    if dtype in (LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D):
-      return self.darray(raw_ptr, nelem, dim)
-    elif dtype in (LAMMPS_INT, LAMMPS_INT_2D):
-      return self.iarray(c_int32, raw_ptr, nelem, dim)
-    elif dtype in (LAMMPS_INT64, LAMMPS_INT64_2D):
-      return self.iarray(c_int64, raw_ptr, nelem, dim)
-    return raw_ptr
-
-  # -------------------------------------------------------------------------
-
-  def extract_atom_iarray(self, name, nelem, dim=1):
-    warnings.warn("deprecated, use extract_atom instead", DeprecationWarning)
-
-    if name in ['id', 'molecule']:
-      c_int_type = self.lmp.c_tagint
-    elif name in ['image']:
-      c_int_type = self.lmp.c_imageint
-    else:
-      c_int_type = c_int
-
-    if dim == 1:
-      raw_ptr = self.lmp.extract_atom(name, LAMMPS_INT)
-    else:
-      raw_ptr = self.lmp.extract_atom(name, LAMMPS_INT_2D)
-
-    return self.iarray(c_int_type, raw_ptr, nelem, dim)
-
-  # -------------------------------------------------------------------------
-
-  def extract_atom_darray(self, name, nelem, dim=1):
-    warnings.warn("deprecated, use extract_atom instead", DeprecationWarning)
-
-    if dim == 1:
-      raw_ptr = self.lmp.extract_atom(name, LAMMPS_DOUBLE)
-    else:
-      raw_ptr = self.lmp.extract_atom(name, LAMMPS_DOUBLE_2D)
-
-    return self.darray(raw_ptr, nelem, dim)
-
-  # -------------------------------------------------------------------------
-
-  def extract_compute(self, cid, cstyle, ctype):
-    """Retrieve data from a LAMMPS compute
-
-    This is a wrapper around the
-    :py:meth:`lammps.extract_compute() <lammps.lammps.extract_compute()>` method.
-    It behaves the same as the original method, but returns NumPy arrays
-    instead of ``ctypes`` pointers.
-
-    :param cid: compute ID
-    :type cid:  string
-    :param cstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
-    :type cstyle:  int
-    :param ctype: type of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
-    :type ctype:  int
-    :return: requested data either as float, as NumPy array with direct access to C data, or None
-    :rtype: float, numpy.array, or NoneType
-    """
-    value = self.lmp.extract_compute(cid, cstyle, ctype)
-
-    if cstyle == LMP_STYLE_GLOBAL:
-      if ctype == LMP_TYPE_VECTOR:
-        nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_VECTOR)
-        return self.darray(value, nrows)
-      elif ctype == LMP_TYPE_ARRAY:
-        nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS)
-        ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
-        return self.darray(value, nrows, ncols)
-    elif cstyle == LMP_STYLE_LOCAL:
-      nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS)
-      ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
-      if ncols == 0:
-        return self.darray(value, nrows)
-      else:
-        return self.darray(value, nrows, ncols)
-    elif cstyle == LMP_STYLE_ATOM:
-      if ctype == LMP_TYPE_VECTOR:
-        nlocal = self.lmp.extract_global("nlocal")
-        return self.darray(value, nlocal)
-      elif ctype == LMP_TYPE_ARRAY:
-        nlocal = self.lmp.extract_global("nlocal")
-        ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
-        return self.darray(value, nlocal, ncols)
-    return value
-
-  # -------------------------------------------------------------------------
-
-  def extract_fix(self, fid, fstyle, ftype, nrow=0, ncol=0):
-    """Retrieve data from a LAMMPS fix
-
-    This is a wrapper around the :py:meth:`lammps.extract_fix() <lammps.lammps.extract_fix()>` method.
-    It behaves the same as the original method, but returns NumPy arrays
-    instead of ``ctypes`` pointers.
-
-    :param fid: fix ID
-    :type fid:  string
-    :param fstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
-    :type fstyle:  int
-    :param ftype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
-    :type ftype:  int
-    :param nrow: index of global vector element or row index of global array element
-    :type nrow:  int
-    :param ncol: column index of global array element
-    :type ncol:  int
-    :return: requested data
-    :rtype: integer or double value, pointer to 1d or 2d double array  or None
-
-    """
-    value = self.lmp.extract_fix(fid, fstyle, ftype, nrow, ncol)
-    if fstyle == LMP_STYLE_ATOM:
-      if ftype == LMP_TYPE_VECTOR:
-        nlocal = self.lmp.extract_global("nlocal")
-        return self.darray(value, nlocal)
-      elif ftype == LMP_TYPE_ARRAY:
-        nlocal = self.lmp.extract_global("nlocal")
-        ncols = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_COLS, 0, 0)
-        return self.darray(value, nlocal, ncols)
-    elif fstyle == LMP_STYLE_LOCAL:
-      if ftype == LMP_TYPE_VECTOR:
-        nrows = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_ROWS, 0, 0)
-        return self.darray(value, nrows)
-      elif ftype == LMP_TYPE_ARRAY:
-        nrows = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_ROWS, 0, 0)
-        ncols = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_COLS, 0, 0)
-        return self.darray(value, nrows, ncols)
-    return value
-
-  # -------------------------------------------------------------------------
-
-  def extract_variable(self, name, group=None, vartype=LMP_VAR_EQUAL):
-    """ Evaluate a LAMMPS variable and return its data
-
-    This function is a wrapper around the function
-    :py:meth:`lammps.extract_variable() <lammps.lammps.extract_variable()>`
-    method. It behaves the same as the original method, but returns NumPy arrays
-    instead of ``ctypes`` pointers.
-
-    :param name: name of the variable to execute
-    :type name: string
-    :param group: name of group for atom-style variable (ignored for equal-style variables)
-    :type group: string
-    :param vartype: type of variable, see :ref:`py_vartype_constants`
-    :type vartype: int
-    :return: the requested data or None
-    :rtype: c_double, numpy.array, or NoneType
-    """
-    import numpy as np
-    value = self.lmp.extract_variable(name, group, vartype)
-    if vartype == LMP_VAR_ATOM:
-      return np.ctypeslib.as_array(value)
-    return value
-
-    # -------------------------------------------------------------------------
-
-  def gather_bonds(self):
-    """Retrieve global list of bonds as NumPy array
-
-    This is a wrapper around :py:meth:`lammps.gather_bonds() <lammps.lammps.gather_bonds()>`
-    It behaves the same as the original method, but returns a NumPy array instead
-    of a ``ctypes`` list.
-
-    .. versionadded:: 28Jul2021
-
-    :return: the requested data as a 2d-integer numpy array
-    :rtype: numpy.array(nbonds,3)
-    """
-    import numpy as np
-    nbonds, value = self.lmp.gather_bonds()
-    return np.ctypeslib.as_array(value).reshape(nbonds,3)
-
-    # -------------------------------------------------------------------------
-
-  def fix_external_get_force(self, fix_id):
-    """Get access to the array with per-atom forces of a fix external instance with a given fix ID.
-
-    This function is a wrapper around the
-    :py:meth:`lammps.fix_external_get_force() <lammps.lammps.fix_external_get_force()>`
-    method.  It behaves the same as the original method, but returns a NumPy array instead
-    of a ``ctypes`` pointer.
-
-    .. versionchanged:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :return: requested data
-    :rtype: numpy.array
-    """
-    import numpy as np
-    nlocal = self.lmp.extract_setting('nlocal')
-    value = self.lmp.fix_external_get_force(fix_id)
-    return self.darray(value,nlocal,3)
-
-    # -------------------------------------------------------------------------
-
-  def fix_external_set_energy_peratom(self, fix_id, eatom):
-    """Set the per-atom energy contribution for a fix external instance with the given ID.
-
-    This function is an alternative to
-    :py:meth:`lammps.fix_external_set_energy_peratom() <lammps.lammps.fix_external_set_energy_peratom()>`
-    method.  It behaves the same as the original method, but accepts a NumPy array
-    instead of a list as argument.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param eatom:   per-atom potential energy
-    :type: numpy.array
-    """
-    import numpy as np
-    nlocal = self.lmp.extract_setting('nlocal')
-    if len(eatom) < nlocal:
-      raise Exception('per-atom energy dimension must be at least nlocal')
-
-    c_double_p = POINTER(c_double)
-    value = eatom.astype(np.double)
-    return self.lmp.lib.lammps_fix_external_set_energy_peratom(self.lmp.lmp, fix_id.encode(),
-                                                               value.ctypes.data_as(c_double_p))
-
-    # -------------------------------------------------------------------------
-
-  def fix_external_set_virial_peratom(self, fix_id, vatom):
-    """Set the per-atom virial contribution for a fix external instance with the given ID.
-
-    This function is an alternative to
-    :py:meth:`lammps.fix_external_set_virial_peratom() <lammps.lammps.fix_external_set_virial_peratom()>`
-    method.  It behaves the same as the original method, but accepts a NumPy array
-    instead of a list as argument.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param eatom:   per-atom potential energy
-    :type: numpy.array
-    """
-    import numpy as np
-    nlocal = self.lmp.extract_setting('nlocal')
-    if len(vatom) < nlocal:
-      raise Exception('per-atom virial first dimension must be at least nlocal')
-    if len(vatom[0]) != 6:
-      raise Exception('per-atom virial second dimension must be 6')
-
-    c_double_pp = np.ctypeslib.ndpointer(dtype=np.uintp, ndim=1, flags='C')
-
-    # recast numpy array to be compatible with library interface
-    value = (vatom.__array_interface__['data'][0]
-                   + np.arange(vatom.shape[0])*vatom.strides[0]).astype(np.uintp)
-
-    # change prototype to our custom type
-    self.lmp.lib.lammps_fix_external_set_virial_peratom.argtypes = [ c_void_p, c_char_p, c_double_pp ]
-
-    self.lmp.lib.lammps_fix_external_set_virial_peratom(self.lmp.lmp, fix_id.encode(), value)
-
-    # -------------------------------------------------------------------------
-
-  def get_neighlist(self, idx):
-    """Returns an instance of :class:`NumPyNeighList` which wraps access to the neighbor list with the given index
-
-    :param idx: index of neighbor list
-    :type  idx: int
-    :return: an instance of :class:`NumPyNeighList` wrapping access to neighbor list data
-    :rtype:  NumPyNeighList
-    """
-    if idx < 0:
-        return None
-    return NumPyNeighList(self.lmp, idx)
-
-  # -------------------------------------------------------------------------
-
-  def get_neighlist_element_neighbors(self, idx, element):
-    """Return data of neighbor list entry
-
-    This function is a wrapper around the function
-    :py:meth:`lammps.get_neighlist_element_neighbors() <lammps.lammps.get_neighlist_element_neighbors()>`
-    method. It behaves the same as the original method, but returns a NumPy array containing the neighbors
-    instead of a ``ctypes`` pointer.
-
-    :param element: neighbor list index
-    :type  element: int
-    :param element: neighbor list element index
-    :type  element: int
-    :return: tuple with atom local index and numpy array of neighbor local atom indices
-    :rtype:  (int, numpy.array)
-    """
-    iatom, numneigh, c_neighbors = self.lmp.get_neighlist_element_neighbors(idx, element)
-    neighbors = self.iarray(c_int, c_neighbors, numneigh, 1)
-    return iatom, neighbors
-
-  # -------------------------------------------------------------------------
-
-  def iarray(self, c_int_type, raw_ptr, nelem, dim=1):
-    if raw_ptr is None:
-      return None
-
-    import numpy as np
-    np_int_type = self._ctype_to_numpy_int(c_int_type)
-
-    if dim == 1:
-      ptr = cast(raw_ptr, POINTER(c_int_type * nelem))
-    else:
-      ptr = cast(raw_ptr[0], POINTER(c_int_type * nelem * dim))
-
-    a = np.frombuffer(ptr.contents, dtype=np_int_type)
-
-    if dim > 1:
-      a.shape = (nelem, dim)
-    else:
-      a.shape = (nelem)
-    return a
-
-  # -------------------------------------------------------------------------
-
-  def darray(self, raw_ptr, nelem, dim=1):
-    if raw_ptr is None:
-      return None
-
-    import numpy as np
-
-    if dim == 1:
-      ptr = cast(raw_ptr, POINTER(c_double * nelem))
-    else:
-      ptr = cast(raw_ptr[0], POINTER(c_double * nelem * dim))
-
-    a = np.frombuffer(ptr.contents)
-
-    if dim > 1:
-      a.shape = (nelem, dim)
-    else:
-      a.shape = (nelem)
-    return a
-
-# -------------------------------------------------------------------------
-
-class NumPyNeighList(NeighList):
-    """This is a wrapper class that exposes the contents of a neighbor list.
-
-    It can be used like a regular Python list. Each element is a tuple of:
-
-    * the atom local index
-    * a NumPy array containing the local atom indices of its neighbors
-
-    Internally it uses the lower-level LAMMPS C-library interface.
-
-    :param lmp: reference to instance of :py:class:`lammps`
-    :type  lmp: lammps
-    :param idx: neighbor list index
-    :type  idx: int
-    """
-    def __init__(self, lmp, idx):
-      super(NumPyNeighList, self).__init__(lmp, idx)
-
-    def get(self, element):
-        """
-        Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list
-
-        :return: tuple with atom local index, numpy array of neighbor local atom indices
-        :rtype:  (int, numpy.array)
-        """
-        iatom, neighbors = self.lmp.numpy.get_neighlist_element_neighbors(self.idx, element)
-        return iatom, neighbors
-
-    def find(self, iatom):
-        """
-        Find the neighbor list for a specific (local) atom iatom.
-        If there is no list for iatom, None is returned.
-
-        :return: numpy array of neighbor local atom indices
-        :rtype:  numpy.array or None
-        """
-        inum = self.size
-        for ii in range(inum):
-          idx, neighbors = self.get(ii)
-          if idx == iatom:
-            return neighbors
-        return None
diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
deleted file mode 100644
index 1fe1f2452b..0000000000
--- a/python/lammps/pylammps.py
+++ /dev/null
@@ -1,990 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-################################################################################
-# Alternative Python Wrapper
-# Written by Richard Berger <richard.berger@temple.edu>
-################################################################################
-
-# for python2/3 compatibility
-
-from __future__ import print_function
-
-import io
-import os
-import re
-import sys
-import tempfile
-from collections import namedtuple
-
-from .core import lammps
-
-# -------------------------------------------------------------------------
-
-class OutputCapture(object):
-  """ Utility class to capture LAMMPS library output """
-  def __init__(self):
-    self.stdout_fd = 1
-    self.captured_output = ""
-
-  def __enter__(self):
-    self.tmpfile = tempfile.TemporaryFile(mode='w+b')
-
-    sys.stdout.flush()
-
-    # make copy of original stdout
-    self.stdout_orig = os.dup(self.stdout_fd)
-
-    # replace stdout and redirect to temp file
-    os.dup2(self.tmpfile.fileno(), self.stdout_fd)
-    return self
-
-  def __exit__(self, exc_type, exc_value, traceback):
-    os.dup2(self.stdout_orig, self.stdout_fd)
-    os.close(self.stdout_orig)
-    self.tmpfile.close()
-
-  @property
-  def output(self):
-    sys.stdout.flush()
-    self.tmpfile.flush()
-    self.tmpfile.seek(0, io.SEEK_SET)
-    self.captured_output = self.tmpfile.read().decode('utf-8')
-    return self.captured_output
-
-# -------------------------------------------------------------------------
-
-class Variable(object):
-  def __init__(self, pylammps_instance, name, style, definition):
-    self._pylmp = pylammps_instance
-    self.name = name
-    self.style = style
-    self.definition = definition.split()
-
-  @property
-  def value(self):
-    if self.style == 'atom':
-      return list(self._pylmp.lmp.extract_variable(self.name, "all", 1))
-    else:
-      value = self._pylmp.lmp_print('"${%s}"' % self.name).strip()
-      try:
-        return float(value)
-      except ValueError:
-        return value
-
-# -------------------------------------------------------------------------
-
-class AtomList(object):
-  """
-  A dynamic list of atoms that returns either an :py:class:`Atom` or
-  :py:class:`Atom2D` instance for each atom. Instances are only allocated
-  when accessed.
-
-  :ivar natoms: total number of atoms
-  :ivar dimensions: number of dimensions in system
-  """
-  def __init__(self, pylammps_instance):
-    self._pylmp = pylammps_instance
-    self.natoms = self._pylmp.system.natoms
-    self.dimensions = self._pylmp.system.dimensions
-    self._loaded = {}
-
-  def __getitem__(self, index):
-    """
-    Return Atom with given local index
-
-    :param index: Local index of atom
-    :type index: int
-    :rtype: Atom or Atom2D
-    """
-    if index not in self._loaded:
-        if self.dimensions == 2:
-            atom = Atom2D(self._pylmp, index)
-        else:
-            atom = Atom(self._pylmp, index)
-        self._loaded[index] = atom
-    return self._loaded[index]
-
-  def __len__(self):
-    return self.natoms
-
-
-# -------------------------------------------------------------------------
-
-class Atom(object):
-  """
-  A wrapper class then represents a single atom inside of LAMMPS
-
-  It provides access to properties of the atom and allows you to change some of them.
-  """
-  def __init__(self, pylammps_instance, index):
-    self._pylmp = pylammps_instance
-    self.index = index
-
-  def __dir__(self):
-    return [k for k in super().__dir__() if not k.startswith('_')]
-
-  def get(self, name, index):
-    prop = self._pylmp.lmp.numpy.extract_atom(name)
-    if prop is not None:
-      return prop[index]
-    return None
-
-  @property
-  def id(self):
-    """
-    Return the atom ID
-
-    :type: int
-    """
-    return self.get("id", self.index)
-
-  @property
-  def type(self):
-    """
-    Return the atom type
-
-    :type: int
-    """
-    return self.get("type", self.index)
-
-  @property
-  def mol(self):
-    """
-    Return the atom molecule index
-
-    :type: int
-    """
-    return self.get("mol", self.index)
-
-  @property
-  def mass(self):
-    """
-    Return the atom mass
-
-    :type: float
-    """
-    return self.get("mass", self.index)
-
-  @property
-  def radius(self):
-    """
-    Return the particle radius
-
-    :type: float
-    """
-    return self.get("radius", self.index)
-
-  @property
-  def position(self):
-    """
-    :getter: Return position of atom
-    :setter: Set position of atom
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("x", self.index)
-
-  @position.setter
-  def position(self, value):
-    current = self.position
-    current[:] = value
-
-  @property
-  def velocity(self):
-    """
-    :getter: Return velocity of atom
-    :setter: Set velocity of atom
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("v", self.index)
-
-  @velocity.setter
-  def velocity(self, value):
-    current = self.velocity
-    current[:] = value
-
-  @property
-  def force(self):
-    """
-    Return the total force acting on the atom
-
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("f", self.index)
-
-  @force.setter
-  def force(self, value):
-    current = self.force
-    current[:] = value
-
-  @property
-  def torque(self):
-    """
-    Return the total torque acting on the atom
-
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("torque", self.index)
-
-  @force.setter
-  def torque(self, value):
-    current = self.torque
-    current[:] = value
-
-  @property
-  def omega(self):
-    """
-    Return the rotational velocity of the particle
-
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("torque", self.index)
-
-  @omega.setter
-  def omega(self, value):
-    current = self.torque
-    current[:] = value
-
-  @property
-  def torque(self):
-    """
-    Return the total torque acting on the particle
-
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("torque", self.index)
-
-  @torque.setter
-  def torque(self, value):
-    current = self.torque
-    current[:] = value
-
-  @property
-  def angular_momentum(self):
-    """
-    Return the angular momentum of the particle
-
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("angmom", self.index)
-
-  @angular_momentum.setter
-  def angular_momentum(self, value):
-    current = self.angular_momentum
-    current[:] = value
-
-  @property
-  def charge(self):
-    """
-    Return the atom charge
-
-    :type: float
-    """
-    return self.get("q", self.index)
-
-# -------------------------------------------------------------------------
-
-class Atom2D(Atom):
-  """
-  A wrapper class then represents a single 2D atom inside of LAMMPS
-
-  Inherits all properties from the :py:class:`Atom` class, but returns 2D versions
-  of position, velocity, and force.
-
-  It provides access to properties of the atom and allows you to change some of them.
-  """
-  def __init__(self, pylammps_instance, index):
-    super(Atom2D, self).__init__(pylammps_instance, index)
-
-  @property
-  def position(self):
-    """Access to coordinates of an atom
-
-    :getter: Return position of atom
-    :setter: Set position of atom
-    :type: numpy.array (float, float)
-    """
-    return super(Atom2D, self).position[0:2]
-
-  @position.setter
-  def position(self, value):
-    current = self.position
-    current[:] = value
-
-  @property
-  def velocity(self):
-    """Access to velocity of an atom
-    :getter: Return velocity of atom
-    :setter: Set velocity of atom
-    :type: numpy.array (float, float)
-    """
-    return super(Atom2D, self).velocity[0:2]
-
-  @velocity.setter
-  def velocity(self, value):
-    current = self.velocity
-    current[:] = value
-
-  @property
-  def force(self):
-    """Access to force of an atom
-    :getter: Return force of atom
-    :setter: Set force of atom
-    :type: numpy.array (float, float)
-    """
-    return super(Atom2D, self).force[0:2]
-
-  @force.setter
-  def force(self, value):
-    current = self.force
-    current[:] = value
-
-# -------------------------------------------------------------------------
-
-class variable_set:
-    def __init__(self, name, variable_dict):
-        self._name = name
-        array_pattern = re.compile(r"(?P<arr>.+)\[(?P<index>[0-9]+)\]")
-
-        for key, value in variable_dict.items():
-            m = array_pattern.match(key)
-            if m:
-                g = m.groupdict()
-                varname = g['arr']
-                idx = int(g['index'])
-                if varname not in self.__dict__:
-                    self.__dict__[varname] = {}
-                self.__dict__[varname][idx] = value
-            else:
-                self.__dict__[key] = value
-
-    def __str__(self):
-        return "{}({})".format(self._name, ','.join(["{}={}".format(k, self.__dict__[k]) for k in self.__dict__.keys() if not k.startswith('_')]))
-
-    def __dir__(self):
-        return [k for k in self.__dict__.keys() if not k.startswith('_')]
-
-    def __repr__(self):
-        return self.__str__()
-
-# -------------------------------------------------------------------------
-
-def get_thermo_data(output):
-    """ traverse output of runs and extract thermo data columns """
-    if isinstance(output, str):
-        lines = output.splitlines()
-    else:
-        lines = output
-
-    runs = []
-    columns = []
-    in_run = False
-    current_run = {}
-
-    for line in lines:
-        if line.startswith("Per MPI rank memory allocation"):
-            in_run = True
-        elif in_run and len(columns) == 0:
-            # first line after memory usage are column names
-            columns = line.split()
-
-            current_run = {}
-
-            for col in columns:
-                current_run[col] = []
-
-        elif line.startswith("Loop time of "):
-            in_run = False
-            columns = []
-            thermo_data = variable_set('ThermoData', current_run)
-            r = {'thermo' : thermo_data }
-            runs.append(namedtuple('Run', list(r.keys()))(*list(r.values())))
-        elif in_run and len(columns) > 0:
-            items = line.split()
-            # Convert thermo output and store it.
-            # It must have the same number of columns and
-            # all of them must be convertible to floats.
-            # Otherwise we ignore the line
-            if len(items) == len(columns):
-                try:
-                    values = [float(x) for x in items]
-                    for i, col in enumerate(columns):
-                        current_run[col].append(values[i])
-                except ValueError:
-                  # cannot convert. must be a non-thermo output. ignore.
-                  pass
-
-    return runs
-
-# -------------------------------------------------------------------------
-# -------------------------------------------------------------------------
-
-class PyLammps(object):
-  """
-  This is a Python wrapper class around the lower-level
-  :py:class:`lammps` class, exposing a more Python-like,
-  object-oriented interface for prototyping system inside of IPython and
-  Jupyter notebooks.
-
-  It either creates its own instance of :py:class:`lammps` or can be
-  initialized with an existing instance. The arguments are the same of the
-  lower-level interface. The original interface can still be accessed via
-  :py:attr:`PyLammps.lmp`.
-
-  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
-  :type  name: string
-  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
-  :type  cmdargs: list
-  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
-  :type  ptr: pointer
-  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
-  :type  comm: MPI_Comm
-  :param verbose: print all LAMMPS output to stdout
-  :type  verbose: bool
-
-  :ivar lmp:  instance of original LAMMPS Python interface
-  :vartype lmp: :py:class:`lammps`
-
-  :ivar runs:  list of completed runs, each storing the thermo output
-  :vartype run: list
-  """
-
-  def __init__(self, name="", cmdargs=None, ptr=None, comm=None, verbose=False):
-    self.has_echo = False
-    self.verbose = verbose
-
-    if cmdargs:
-      if '-echo' in cmdargs:
-        idx = cmdargs.index('-echo')
-        # ensures that echo line is ignored during output capture
-        self.has_echo = idx+1 < len(cmdargs) and cmdargs[idx+1] in ('screen', 'both')
-
-    if ptr:
-      if isinstance(ptr,PyLammps):
-        self.lmp = ptr.lmp
-      elif isinstance(ptr,lammps):
-        self.lmp = ptr
-      else:
-        self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=ptr,comm=comm)
-    else:
-      self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=None,comm=comm)
-    print("LAMMPS output is captured by PyLammps wrapper")
-    self._cmd_history = []
-    self._enable_cmd_history = False
-    self.runs = []
-
-  def __enter__(self):
-    return self
-
-  def __exit__(self, ex_type, ex_value, ex_traceback):
-    self.close()
-
-  def __del__(self):
-    if self.lmp: self.lmp.close()
-    self.lmp = None
-
-  def close(self):
-    """Explicitly delete a LAMMPS instance
-
-    This is a wrapper around the :py:meth:`lammps.close` of the Python interface.
-    """
-    if self.lmp: self.lmp.close()
-    self.lmp = None
-
-  def version(self):
-    """Return a numerical representation of the LAMMPS version in use.
-
-    This is a wrapper around the :py:meth:`lammps.version` function of the Python interface.
-
-    :return: version number
-    :rtype:  int
-    """
-    return self.lmp.version()
-
-  def file(self, file):
-    """Read LAMMPS commands from a file.
-
-    This is a wrapper around the :py:meth:`lammps.file` function of the Python interface.
-
-    :param path: Name of the file/path with LAMMPS commands
-    :type path:  string
-    """
-    self.lmp.file(file)
-
-  @property
-  def enable_cmd_history(self):
-    """
-    :getter: Return whether command history is saved
-    :setter: Set if command history should be saved
-    :type: bool
-    """
-    return self._enable_cmd_history
-
-  @enable_cmd_history.setter
-  def enable_cmd_history(self, value):
-    """
-    :getter: Return whether command history is saved
-    :setter: Set if command history should be saved
-    :type: bool
-    """
-    self._enable_cmd_history = (value == True)
-
-  def write_script(self, filepath):
-    """
-    Write LAMMPS script file containing all commands executed up until now
-
-    :param filepath: path to script file that should be written
-    :type filepath: string
-    """
-    with open(filepath, "w") as f:
-      for cmd in self._cmd_history:
-        print(cmd, file=f)
-
-  def clear_cmd_history(self):
-    """
-    Clear LAMMPS command history up to this point
-    """
-    self._cmd_history = []
-
-  def command(self, cmd):
-    """
-    Execute LAMMPS command
-
-    If :py:attr:`PyLammps.enable_cmd_history` is set to ``True``, commands executed
-    will be recorded. The entire command history can be written to a file using
-    :py:meth:`PyLammps.write_script()`. To clear the command history, use
-    :py:meth:`PyLammps.clear_cmd_history()`.
-
-    :param cmd: command string that should be executed
-    :type: cmd: string
-    """
-    self.lmp.command(cmd)
-
-    if self.enable_cmd_history:
-      self._cmd_history.append(cmd)
-
-  def run(self, *args, **kwargs):
-    """
-    Execute LAMMPS run command with given arguments
-
-    All thermo output during the run is captured and saved as new entry in
-    :py:attr:`PyLammps.runs`. The latest run can be retrieved by
-    :py:attr:`PyLammps.last_run`.
-    """
-    output = self.__getattr__('run')(*args, **kwargs)
-    self.runs += get_thermo_data(output)
-    return output
-
-  @property
-  def last_run(self):
-    """
-    Return data produced of last completed run command
-
-    :getter: Returns an object containing information about the last run command
-    :type: dict
-    """
-    if len(self.runs) > 0:
-        return self.runs[-1]
-    return None
-
-  @property
-  def atoms(self):
-    """
-    All atoms of this LAMMPS instance
-
-    :getter: Returns a list of atoms currently in the system
-    :type: AtomList
-    """
-    return AtomList(self)
-
-  @property
-  def system(self):
-    """
-    The system state of this LAMMPS instance
-
-    :getter: Returns an object with properties storing the current system state
-    :type: namedtuple
-    """
-    output = self.lmp_info("system")
-    output = output[output.index("System information:")+1:]
-    d = self._parse_info_system(output)
-    return namedtuple('System', d.keys())(*d.values())
-
-  @property
-  def communication(self):
-    """
-    The communication state of this LAMMPS instance
-
-    :getter: Returns an object with properties storing the current communication state
-    :type: namedtuple
-    """
-    output = self.lmp_info("communication")
-    output = output[output.index("Communication information:")+1:]
-    d = self._parse_info_communication(output)
-    return namedtuple('Communication', d.keys())(*d.values())
-
-  @property
-  def computes(self):
-    """
-    The list of active computes of this LAMMPS instance
-
-    :getter: Returns a list of computes that are currently active in this LAMMPS instance
-    :type: list
-    """
-    output = self.lmp_info("computes")
-    output = output[output.index("Compute information:")+1:]
-    return self._parse_element_list(output)
-
-  @property
-  def dumps(self):
-    """
-    The list of active dumps of this LAMMPS instance
-
-    :getter: Returns a list of dumps that are currently active in this LAMMPS instance
-    :type: list
-    """
-    output = self.lmp_info("dumps")
-    output = output[output.index("Dump information:")+1:]
-    return self._parse_element_list(output)
-
-  @property
-  def fixes(self):
-    """
-    The list of active fixes of this LAMMPS instance
-
-    :getter: Returns a list of fixes that are currently active in this LAMMPS instance
-    :type: list
-    """
-    output = self.lmp_info("fixes")
-    output = output[output.index("Fix information:")+1:]
-    return self._parse_element_list(output)
-
-  @property
-  def groups(self):
-    """
-    The list of active atom groups of this LAMMPS instance
-
-    :getter: Returns a list of atom groups that are currently active in this LAMMPS instance
-    :type: list
-    """
-    output = self.lmp_info("groups")
-    output = output[output.index("Group information:")+1:]
-    return self._parse_groups(output)
-
-  @property
-  def variables(self):
-    """
-    Returns a dictionary of all variables defined in the current LAMMPS instance
-
-    :getter: Returns a dictionary of all variables that are defined in this LAMMPS instance
-    :type: dict
-    """
-    output = self.lmp_info("variables")
-    output = output[output.index("Variable information:")+1:]
-    variables = {}
-    for v in self._parse_element_list(output):
-      variables[v['name']] = Variable(self, v['name'], v['style'], v['def'])
-    return variables
-
-  def eval(self, expr):
-    """
-    Evaluate expression
-
-    :param expr: the expression string that should be evaluated inside of LAMMPS
-    :type expr: string
-
-    :return: the value of the evaluated expression
-    :rtype: float if numeric, string otherwise
-    """
-    value = self.lmp_print('"$(%s)"' % expr).strip()
-    try:
-      return float(value)
-    except ValueError:
-      return value
-
-  def _split_values(self, line):
-    return [x.strip() for x in line.split(',')]
-
-  def _get_pair(self, value):
-    return [x.strip() for x in value.split('=')]
-
-  def _parse_info_system(self, output):
-    system = {}
-
-    for line in output:
-      if line.startswith("Units"):
-        system['units'] = self._get_pair(line)[1]
-      elif line.startswith("Atom style"):
-        system['atom_style'] = self._get_pair(line)[1]
-      elif line.startswith("Atom map"):
-        system['atom_map'] = self._get_pair(line)[1]
-      elif line.startswith("Atoms"):
-        parts = self._split_values(line)
-        system['natoms'] = int(self._get_pair(parts[0])[1])
-        system['ntypes'] = int(self._get_pair(parts[1])[1])
-        system['style'] = self._get_pair(parts[2])[1]
-      elif line.startswith("Kspace style"):
-        system['kspace_style'] = self._get_pair(line)[1]
-      elif line.startswith("Dimensions"):
-        system['dimensions'] = int(self._get_pair(line)[1])
-      elif line.startswith("Orthogonal box"):
-        system['orthogonal_box'] = [float(x) for x in self._get_pair(line)[1].split('x')]
-      elif line.startswith("Boundaries"):
-        system['boundaries'] = self._get_pair(line)[1]
-      elif line.startswith("xlo"):
-        keys, values = [self._split_values(x) for x in self._get_pair(line)]
-        for key, value in zip(keys, values):
-          system[key] = float(value)
-      elif line.startswith("ylo"):
-        keys, values = [self._split_values(x) for x in self._get_pair(line)]
-        for key, value in zip(keys, values):
-          system[key] = float(value)
-      elif line.startswith("zlo"):
-        keys, values = [self._split_values(x) for x in self._get_pair(line)]
-        for key, value in zip(keys, values):
-          system[key] = float(value)
-      elif line.startswith("Molecule type"):
-        system['molecule_type'] = self._get_pair(line)[1]
-      elif line.startswith("Bonds"):
-        parts = self._split_values(line)
-        system['nbonds'] = int(self._get_pair(parts[0])[1])
-        system['nbondtypes'] = int(self._get_pair(parts[1])[1])
-        system['bond_style'] = self._get_pair(parts[2])[1]
-      elif line.startswith("Angles"):
-        parts = self._split_values(line)
-        system['nangles'] = int(self._get_pair(parts[0])[1])
-        system['nangletypes'] = int(self._get_pair(parts[1])[1])
-        system['angle_style'] = self._get_pair(parts[2])[1]
-      elif line.startswith("Dihedrals"):
-        parts = self._split_values(line)
-        system['ndihedrals'] = int(self._get_pair(parts[0])[1])
-        system['ndihedraltypes'] = int(self._get_pair(parts[1])[1])
-        system['dihedral_style'] = self._get_pair(parts[2])[1]
-      elif line.startswith("Impropers"):
-        parts = self._split_values(line)
-        system['nimpropers'] = int(self._get_pair(parts[0])[1])
-        system['nimpropertypes'] = int(self._get_pair(parts[1])[1])
-        system['improper_style'] = self._get_pair(parts[2])[1]
-
-    return system
-
-  def _parse_info_communication(self, output):
-    comm = {}
-
-    for line in output:
-      if line.startswith("MPI library"):
-        comm['mpi_version'] = line.split(':')[1].strip()
-      elif line.startswith("Comm style"):
-        parts = self._split_values(line)
-        comm['comm_style'] = self._get_pair(parts[0])[1]
-        comm['comm_layout'] = self._get_pair(parts[1])[1]
-      elif line.startswith("Processor grid"):
-        comm['proc_grid'] = [int(x) for x in self._get_pair(line)[1].split('x')]
-      elif line.startswith("Communicate velocities for ghost atoms"):
-        comm['ghost_velocity'] = (self._get_pair(line)[1] == "yes")
-      elif line.startswith("Nprocs"):
-        parts = self._split_values(line)
-        comm['nprocs'] = int(self._get_pair(parts[0])[1])
-        comm['nthreads'] = int(self._get_pair(parts[1])[1])
-    return comm
-
-  def _parse_element_list(self, output):
-    elements = []
-
-    for line in output:
-      if not line or (":" not in line): continue
-      element_info = self._split_values(line.split(':')[1].strip())
-      element = {'name': element_info[0]}
-      for key, value in [self._get_pair(x) for x in element_info[1:]]:
-        element[key] = value
-      elements.append(element)
-    return elements
-
-  def _parse_groups(self, output):
-    groups = []
-    group_pattern = re.compile(r"(?P<name>.+) \((?P<type>.+)\)")
-
-    for line in output:
-      m = group_pattern.match(line.split(':')[1].strip())
-      group = {'name': m.group('name'), 'type': m.group('type')}
-      groups.append(group)
-    return groups
-
-  def lmp_print(self, s):
-    """ needed for Python2 compatibility, since print is a reserved keyword """
-    return self.__getattr__("print")(s)
-
-  def __dir__(self):
-    return sorted(set(['angle_coeff', 'angle_style', 'atom_modify', 'atom_style', 'atom_style',
-    'bond_coeff', 'bond_style', 'boundary', 'change_box', 'communicate', 'compute',
-    'create_atoms', 'create_box', 'delete_atoms', 'delete_bonds', 'dielectric',
-    'dihedral_coeff', 'dihedral_style', 'dimension', 'dump', 'fix', 'fix_modify',
-    'group', 'improper_coeff', 'improper_style', 'include', 'kspace_modify',
-    'kspace_style', 'lattice', 'mass', 'minimize', 'min_style', 'neighbor',
-    'neigh_modify', 'newton', 'nthreads', 'pair_coeff', 'pair_modify',
-    'pair_style', 'processors', 'read', 'read_data', 'read_restart', 'region',
-    'replicate', 'reset_timestep', 'restart', 'run', 'run_style', 'thermo',
-    'thermo_modify', 'thermo_style', 'timestep', 'undump', 'unfix', 'units',
-    'variable', 'velocity', 'write_restart'] + self.lmp.available_styles("command")))
-
-  def lmp_info(self, s):
-      # skip anything before and after Info-Info-Info
-      # also skip timestamp line
-      output = self.__getattr__("info")(s)
-      indices = [index for index, line in enumerate(output) if line.startswith("Info-Info-Info-Info")]
-      start = indices[0]
-      end = indices[1]
-      return [line for line in output[start+2:end] if line]
-
-  def __getattr__(self, name):
-    """
-    This method is where the Python 'magic' happens. If a method is not
-    defined by the class PyLammps, it assumes it is a LAMMPS command. It takes
-    all the arguments, concatinates them to a single string, and executes it using
-    :py:meth:`lammps.PyLammps.command()`.
-
-    :param verbose: Print output of command
-    :type verbose:  bool
-    :return: line or list of lines of output, None if no output
-    :rtype: list or string
-    """
-    def handler(*args, **kwargs):
-      cmd_args = [name] + [str(x) for x in args]
-      self.lmp.flush_buffers()
-
-      with OutputCapture() as capture:
-        cmd = ' '.join(cmd_args)
-        self.command(cmd)
-        self.lmp.flush_buffers()
-        output = capture.output
-
-      comm = self.lmp.get_mpi_comm()
-      if comm:
-        output = self.lmp.comm.bcast(output, root=0)
-
-      if self.verbose or ('verbose' in kwargs and kwargs['verbose']):
-        print(output, end = '')
-
-      lines = output.splitlines()
-
-      if self.has_echo:
-        lines = lines[1:]
-
-      if len(lines) > 1:
-        return lines
-      elif len(lines) == 1:
-        return lines[0]
-      return None
-
-    return handler
-
-
-class IPyLammps(PyLammps):
-  """
-  IPython wrapper for LAMMPS which adds embedded graphics capabilities to PyLammmps interface
-
-  It either creates its own instance of :py:class:`lammps` or can be
-  initialized with an existing instance. The arguments are the same of the
-  lower-level interface. The original interface can still be accessed via
-  :py:attr:`PyLammps.lmp`.
-
-  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
-  :type  name: string
-  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
-  :type  cmdargs: list
-  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
-  :type  ptr: pointer
-  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
-  :type  comm: MPI_Comm
-  """
-
-  def __init__(self,name="",cmdargs=None,ptr=None,comm=None):
-    super(IPyLammps, self).__init__(name=name,cmdargs=cmdargs,ptr=ptr,comm=comm)
-
-  def image(self, filename="snapshot.png", group="all", color="type", diameter="type",
-            size=None, view=None, center=None, up=None, zoom=1.0, background_color="white"):
-    """ Generate image using write_dump command and display it
-
-    See :doc:`dump image <dump_image>` for more information.
-
-    :param filename: Name of the image file that should be generated. The extension determines whether it is PNG or JPEG
-    :type filename: string
-    :param group: the group of atoms write_image should use
-    :type group: string
-    :param color: name of property used to determine color
-    :type color: string
-    :param diameter: name of property used to determine atom diameter
-    :type diameter: string
-    :param size: dimensions of image
-    :type size: tuple (width, height)
-    :param view: view parameters
-    :type view: tuple (theta, phi)
-    :param center: center parameters
-    :type center: tuple (flag, center_x, center_y, center_z)
-    :param up: vector pointing to up direction
-    :type up: tuple (up_x, up_y, up_z)
-    :param zoom: zoom factor
-    :type zoom: float
-    :param background_color: background color of scene
-    :type background_color: string
-
-    :return: Image instance used to display image in notebook
-    :rtype: :py:class:`IPython.core.display.Image`
-    """
-    cmd_args = [group, "image", filename, color, diameter]
-
-    if size is not None:
-      width = size[0]
-      height = size[1]
-      cmd_args += ["size", width, height]
-
-    if view is not None:
-      theta = view[0]
-      phi = view[1]
-      cmd_args += ["view", theta, phi]
-
-    if center is not None:
-      flag = center[0]
-      Cx = center[1]
-      Cy = center[2]
-      Cz = center[3]
-      cmd_args += ["center", flag, Cx, Cy, Cz]
-
-    if up is not None:
-      Ux = up[0]
-      Uy = up[1]
-      Uz = up[2]
-      cmd_args += ["up", Ux, Uy, Uz]
-
-    if zoom is not None:
-      cmd_args += ["zoom", zoom]
-
-    cmd_args.append("modify backcolor " + background_color)
-
-    self.write_dump(*cmd_args)
-    from IPython.core.display import Image
-    return Image(filename)
-
-  def video(self, filename):
-    """
-    Load video from file
-
-    Can be used to visualize videos from :doc:`dump movie <dump_image>`.
-
-    :param filename: Path to video file
-    :type filename: string
-    :return: HTML Video Tag used by notebook to embed a video
-    :rtype: :py:class:`IPython.display.HTML`
-    """
-    from IPython.display import HTML
-    return HTML("<video controls><source src=\"" + filename + "\"></video>")

From 8f431c5904f1324d981aa149ff3e3896e8b862c7 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 17:05:03 -0600
Subject: [PATCH 553/585] Add python/lammps directory back

---
 python/lammps/__init__.py       |   49 +
 python/lammps/constants.py      |   48 +
 python/lammps/core.py           | 2097 +++++++++++++++++++++++++++++++
 python/lammps/data.py           |   92 ++
 python/lammps/formats.py        |  227 ++++
 python/lammps/mliap/__init__.py |   20 +
 python/lammps/mliap/loader.py   |   52 +
 python/lammps/mliap/pytorch.py  |  326 +++++
 python/lammps/numpy_wrapper.py  |  483 +++++++
 python/lammps/pylammps.py       |  990 +++++++++++++++
 10 files changed, 4384 insertions(+)
 create mode 100644 python/lammps/__init__.py
 create mode 100644 python/lammps/constants.py
 create mode 100644 python/lammps/core.py
 create mode 100644 python/lammps/data.py
 create mode 100644 python/lammps/formats.py
 create mode 100644 python/lammps/mliap/__init__.py
 create mode 100644 python/lammps/mliap/loader.py
 create mode 100644 python/lammps/mliap/pytorch.py
 create mode 100644 python/lammps/numpy_wrapper.py
 create mode 100644 python/lammps/pylammps.py

diff --git a/python/lammps/__init__.py b/python/lammps/__init__.py
new file mode 100644
index 0000000000..fc35e45225
--- /dev/null
+++ b/python/lammps/__init__.py
@@ -0,0 +1,49 @@
+"""
+LAMMPS module global members:
+
+.. data:: __version__
+
+   Numerical representation of the LAMMPS version this
+   module was taken from.  Has the same format as the
+   result of :py:func:`lammps.version`.
+"""
+
+from .constants import *                # lgtm [py/polluting-import]
+from .core import *                     # lgtm [py/polluting-import]
+from .data import *                     # lgtm [py/polluting-import]
+from .pylammps import *                 # lgtm [py/polluting-import]
+
+# convert installed module string version to numeric version
+def get_version_number():
+    import time
+    from os.path import join
+    from sys import version_info
+
+    # must report 0 when inside LAMMPS source tree
+    if __file__.find(join('python', 'lammps', '__init__.py')) > 0:
+        return 0
+
+    vstring = None
+    if version_info.major == 3 and version_info.minor >= 8:
+        from importlib.metadata import version, PackageNotFoundError
+        try:
+            vstring = version('lammps')
+        except PackageNotFoundError:
+            # nothing to do, ignore
+            pass
+
+    else:
+        from pkg_resources import get_distribution, DistributionNotFound
+        try:
+            vstring = get_distribution('lammps').version
+        except DistributionNotFound:
+            # nothing to do, ignore
+            pass
+
+    if not vstring:
+        return 0
+
+    t = time.strptime(vstring, "%Y.%m.%d")
+    return t.tm_year*10000 + t.tm_mon*100 + t.tm_mday
+
+__version__ = get_version_number()
diff --git a/python/lammps/constants.py b/python/lammps/constants.py
new file mode 100644
index 0000000000..a50d58b28f
--- /dev/null
+++ b/python/lammps/constants.py
@@ -0,0 +1,48 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+# various symbolic constants to be used
+# in certain calls to select data formats
+LAMMPS_AUTODETECT = None
+LAMMPS_INT    = 0
+LAMMPS_INT_2D  = 1
+LAMMPS_DOUBLE = 2
+LAMMPS_DOUBLE_2D = 3
+LAMMPS_INT64 = 4
+LAMMPS_INT64_2D = 5
+LAMMPS_STRING = 6
+
+# these must be kept in sync with the enums in library.h
+LMP_STYLE_GLOBAL = 0
+LMP_STYLE_ATOM   = 1
+LMP_STYLE_LOCAL  = 2
+
+LMP_TYPE_SCALAR  = 0
+LMP_TYPE_VECTOR  = 1
+LMP_TYPE_ARRAY   = 2
+LMP_SIZE_VECTOR  = 3
+LMP_SIZE_ROWS    = 4
+LMP_SIZE_COLS    = 5
+
+LMP_VAR_EQUAL = 0
+LMP_VAR_ATOM  = 1
+
+# -------------------------------------------------------------------------
+
+def get_ctypes_int(size):
+  from ctypes import c_int, c_int32, c_int64
+  if size == 4:
+    return c_int32
+  elif size == 8:
+    return c_int64
+  return c_int
diff --git a/python/lammps/core.py b/python/lammps/core.py
new file mode 100644
index 0000000000..930a40a4b0
--- /dev/null
+++ b/python/lammps/core.py
@@ -0,0 +1,2097 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+# Python wrapper for the LAMMPS library via ctypes
+
+# for python2/3 compatibility
+
+from __future__ import print_function
+
+import os
+import sys
+from ctypes import *                    # lgtm [py/polluting-import]
+from os.path import dirname,abspath,join
+from inspect import getsourcefile
+
+from .constants import *                # lgtm [py/polluting-import]
+from .data import *                     # lgtm [py/polluting-import]
+
+# -------------------------------------------------------------------------
+
+class MPIAbortException(Exception):
+  def __init__(self, message):
+    self.message = message
+
+  def __str__(self):
+    return repr(self.message)
+
+# -------------------------------------------------------------------------
+
+class ExceptionCheck:
+  """Utility class to rethrow LAMMPS C++ exceptions as Python exceptions"""
+  def __init__(self, lmp):
+    self.lmp = lmp
+
+  def __enter__(self):
+    pass
+
+  def __exit__(self, exc_type, exc_value, traceback):
+    if self.lmp.has_exceptions and self.lmp.lib.lammps_has_error(self.lmp.lmp):
+      raise self.lmp._lammps_exception
+
+# -------------------------------------------------------------------------
+
+class lammps(object):
+  """Create an instance of the LAMMPS Python class.
+
+  .. _mpi4py_docs: https://mpi4py.readthedocs.io/
+
+  This is a Python wrapper class that exposes the LAMMPS C-library
+  interface to Python.  It either requires that LAMMPS has been compiled
+  as shared library which is then dynamically loaded via the ctypes
+  Python module or that this module called from a Python function that
+  is called from a Python interpreter embedded into a LAMMPS executable,
+  for example through the :doc:`python invoke <python>` command.
+  When the class is instantiated it calls the :cpp:func:`lammps_open`
+  function of the LAMMPS C-library interface, which in
+  turn will create an instance of the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>`
+  C++ class.  The handle to this C++ class is stored internally
+  and automatically passed to the calls to the C library interface.
+
+  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
+  :type  name: string
+  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
+  :type  cmdargs: list
+  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
+  :type  ptr: pointer
+  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
+  :type  comm: MPI_Comm
+  """
+
+  # -------------------------------------------------------------------------
+  # create an instance of LAMMPS
+
+  def __init__(self,name='',cmdargs=None,ptr=None,comm=None):
+    self.comm = comm
+    self.opened = 0
+
+    # determine module file location
+
+    modpath = dirname(abspath(getsourcefile(lambda:0)))
+    # for windows installers the shared library is in a different folder
+    winpath = abspath(os.path.join(modpath,'..','..','bin'))
+    # allow override for running tests on Windows
+    if (os.environ.get("LAMMPSDLLPATH")):
+      winpath = os.environ.get("LAMMPSDLLPATH")
+    self.lib = None
+    self.lmp = None
+
+    # if a pointer to a LAMMPS object is handed in
+    # when being called from a Python interpreter
+    # embedded into a LAMMPS executable, all library
+    # symbols should already be available so we do not
+    # load a shared object.
+
+    try:
+      if ptr is not None: self.lib = CDLL("",RTLD_GLOBAL)
+    except OSError:
+      self.lib = None
+
+    # load liblammps.so unless name is given
+    #   if name = "g++", load liblammps_g++.so
+    # try loading the LAMMPS shared object from the location
+    #   of the lammps package with an absolute path,
+    #   so that LD_LIBRARY_PATH does not need to be set for regular install
+    # fall back to loading with a relative path,
+    #   typically requires LD_LIBRARY_PATH to be set appropriately
+    # guess shared library extension based on OS, if not inferred from actual file
+
+    if any([f.startswith('liblammps') and f.endswith('.dylib')
+            for f in os.listdir(modpath)]):
+      lib_ext = ".dylib"
+    elif any([f.startswith('liblammps') and f.endswith('.dll')
+              for f in os.listdir(modpath)]):
+      lib_ext = ".dll"
+    elif os.path.exists(winpath) and any([f.startswith('liblammps') and f.endswith('.dll')
+                  for f in os.listdir(winpath)]):
+      lib_ext = ".dll"
+      modpath = winpath
+    elif any([f.startswith('liblammps') and f.endswith('.so')
+              for f in os.listdir(modpath)]):
+      lib_ext = ".so"
+    else:
+      import platform
+      if platform.system() == "Darwin":
+        lib_ext = ".dylib"
+      elif platform.system() == "Windows":
+        lib_ext = ".dll"
+      else:
+        lib_ext = ".so"
+
+    if not self.lib:
+      if name:
+        libpath = join(modpath,"liblammps_%s" % name + lib_ext)
+      else:
+        libpath = join(modpath,"liblammps" + lib_ext)
+      if not os.path.isfile(libpath):
+        if name:
+          libpath = "liblammps_%s" % name + lib_ext
+        else:
+          libpath = "liblammps" + lib_ext
+      self.lib = CDLL(libpath,RTLD_GLOBAL)
+
+    # declare all argument and return types for all library methods here.
+    # exceptions are where the arguments depend on certain conditions and
+    # then are defined where the functions are used.
+    self.lib.lammps_extract_setting.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_extract_setting.restype = c_int
+
+    # set default types
+    # needed in later declarations
+    self.c_bigint = get_ctypes_int(self.extract_setting("bigint"))
+    self.c_tagint = get_ctypes_int(self.extract_setting("tagint"))
+    self.c_imageint = get_ctypes_int(self.extract_setting("imageint"))
+
+    self.lib.lammps_open.restype = c_void_p
+    self.lib.lammps_open_no_mpi.restype = c_void_p
+    self.lib.lammps_close.argtypes = [c_void_p]
+    self.lib.lammps_flush_buffers.argtypes = [c_void_p]
+    self.lib.lammps_free.argtypes = [c_void_p]
+
+    self.lib.lammps_file.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_file.restype = None
+
+    self.lib.lammps_command.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_command.restype = c_char_p
+    self.lib.lammps_commands_list.restype = None
+    self.lib.lammps_commands_string.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_commands_string.restype = None
+
+    self.lib.lammps_get_natoms.argtypes = [c_void_p]
+    self.lib.lammps_get_natoms.restype = c_double
+    self.lib.lammps_extract_box.argtypes = \
+      [c_void_p,POINTER(c_double),POINTER(c_double),
+       POINTER(c_double),POINTER(c_double),POINTER(c_double),
+       POINTER(c_int),POINTER(c_int)]
+    self.lib.lammps_extract_box.restype = None
+
+    self.lib.lammps_reset_box.argtypes = \
+      [c_void_p,POINTER(c_double),POINTER(c_double),c_double,c_double,c_double]
+    self.lib.lammps_reset_box.restype = None
+
+    self.lib.lammps_gather_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather_atoms.restype = None
+
+    self.lib.lammps_gather_atoms_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather_atoms_concat.restype = None
+
+    self.lib.lammps_gather_atoms_subset.argtypes = \
+      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
+    self.lib.lammps_gather_atoms_subset.restype = None
+
+    self.lib.lammps_scatter_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_scatter_atoms.restype = None
+
+    self.lib.lammps_scatter_atoms_subset.argtypes = \
+      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
+    self.lib.lammps_scatter_atoms_subset.restype = None
+
+    self.lib.lammps_gather_bonds.argtypes = [c_void_p,c_void_p]
+    self.lib.lammps_gather_bonds.restype = None
+
+    self.lib.lammps_gather.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather.restype = None
+
+    self.lib.lammps_gather_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather_concat.restype = None
+
+    self.lib.lammps_gather_subset.argtypes = \
+      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
+    self.lib.lammps_gather_subset.restype = None
+
+    self.lib.lammps_scatter.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_scatter.restype = None
+
+    self.lib.lammps_scatter_subset.argtypes = \
+      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
+    self.lib.lammps_scatter_subset.restype = None
+
+
+    self.lib.lammps_find_pair_neighlist.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int]
+    self.lib.lammps_find_pair_neighlist.restype  = c_int
+
+    self.lib.lammps_find_fix_neighlist.argtypes = [c_void_p, c_char_p, c_int]
+    self.lib.lammps_find_fix_neighlist.restype  = c_int
+
+    self.lib.lammps_find_compute_neighlist.argtypes = [c_void_p, c_char_p, c_int]
+    self.lib.lammps_find_compute_neighlist.restype  = c_int
+
+    self.lib.lammps_neighlist_num_elements.argtypes = [c_void_p, c_int]
+    self.lib.lammps_neighlist_num_elements.restype  = c_int
+
+    self.lib.lammps_neighlist_element_neighbors.argtypes = \
+      [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))]
+    self.lib.lammps_neighlist_element_neighbors.restype  = None
+
+    self.lib.lammps_is_running.argtypes = [c_void_p]
+    self.lib.lammps_is_running.restype = c_int
+
+    self.lib.lammps_force_timeout.argtypes = [c_void_p]
+
+    self.lib.lammps_has_error.argtypes = [c_void_p]
+    self.lib.lammps_has_error.restype = c_int
+
+    self.lib.lammps_get_last_error_message.argtypes = [c_void_p, c_char_p, c_int]
+    self.lib.lammps_get_last_error_message.restype = c_int
+
+    self.lib.lammps_extract_global.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_extract_global_datatype.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_extract_global_datatype.restype = c_int
+    self.lib.lammps_extract_compute.argtypes = [c_void_p, c_char_p, c_int, c_int]
+
+    self.lib.lammps_get_thermo.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_get_thermo.restype = c_double
+
+    self.lib.lammps_encode_image_flags.restype = self.c_imageint
+
+    self.lib.lammps_config_package_name.argtypes = [c_int, c_char_p, c_int]
+    self.lib.lammps_config_accelerator.argtypes = [c_char_p, c_char_p, c_char_p]
+
+    self.lib.lammps_set_variable.argtypes = [c_void_p, c_char_p, c_char_p]
+
+    self.lib.lammps_has_style.argtypes = [c_void_p, c_char_p, c_char_p]
+
+    self.lib.lammps_style_count.argtypes = [c_void_p, c_char_p]
+
+    self.lib.lammps_style_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int]
+
+    self.lib.lammps_has_id.argtypes = [c_void_p, c_char_p, c_char_p]
+
+    self.lib.lammps_id_count.argtypes = [c_void_p, c_char_p]
+
+    self.lib.lammps_id_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int]
+
+    self.lib.lammps_plugin_count.argtypes = [ ]
+    self.lib.lammps_plugin_name.argtypes = [c_int, c_char_p, c_char_p, c_int]
+
+    self.lib.lammps_version.argtypes = [c_void_p]
+
+    self.lib.lammps_get_os_info.argtypes = [c_char_p, c_int]
+    self.lib.lammps_get_gpu_device_info.argtypes = [c_char_p, c_int]
+
+    self.lib.lammps_get_mpi_comm.argtypes = [c_void_p]
+
+    self.lib.lammps_decode_image_flags.argtypes = [self.c_imageint, POINTER(c_int*3)]
+
+    self.lib.lammps_extract_atom.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_extract_atom_datatype.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_extract_atom_datatype.restype = c_int
+
+    self.lib.lammps_extract_fix.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int, c_int]
+
+    self.lib.lammps_extract_variable.argtypes = [c_void_p, c_char_p, c_char_p]
+
+    self.lib.lammps_fix_external_get_force.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_fix_external_get_force.restype = POINTER(POINTER(c_double))
+
+    self.lib.lammps_fix_external_set_energy_global.argtypes = [c_void_p, c_char_p, c_double]
+    self.lib.lammps_fix_external_set_virial_global.argtypes = [c_void_p, c_char_p, POINTER(c_double)]
+    self.lib.lammps_fix_external_set_energy_peratom.argtypes = [c_void_p, c_char_p, POINTER(c_double)]
+    self.lib.lammps_fix_external_set_virial_peratom.argtypes = [c_void_p, c_char_p, POINTER(POINTER(c_double))]
+
+    self.lib.lammps_fix_external_set_vector_length.argtypes = [c_void_p, c_char_p, c_int]
+    self.lib.lammps_fix_external_set_vector.argtypes = [c_void_p, c_char_p, c_int, c_double]
+
+    # detect if Python is using a version of mpi4py that can pass communicators
+    # only needed if LAMMPS has been compiled with MPI support.
+    self.has_mpi4py = False
+    if self.has_mpi_support:
+      try:
+        from mpi4py import __version__ as mpi4py_version
+        # tested to work with mpi4py versions 2 and 3
+        self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
+      except ImportError:
+        # ignore failing import
+        pass
+
+    # if no ptr provided, create an instance of LAMMPS
+    #   we can pass an MPI communicator from mpi4py v2.0.0 and later
+    #   no_mpi call lets LAMMPS use MPI_COMM_WORLD
+    #   cargs = array of C strings from args
+    # if ptr, then are embedding Python in LAMMPS input script
+    #   ptr is the desired instance of LAMMPS
+    #   just convert it to ctypes ptr and store in self.lmp
+
+    if ptr is None:
+
+      # with mpi4py v2+, we can pass MPI communicators to LAMMPS
+      # need to adjust for type of MPI communicator object
+      # allow for int (like MPICH) or void* (like OpenMPI)
+      if self.has_mpi_support and self.has_mpi4py:
+        from mpi4py import MPI
+        self.MPI = MPI
+
+      if comm is not None:
+        if not self.has_mpi_support:
+          raise Exception('LAMMPS not compiled with real MPI library')
+        if not self.has_mpi4py:
+          raise Exception('Python mpi4py version is not 2 or 3')
+        if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int):
+          MPI_Comm = c_int
+        else:
+          MPI_Comm = c_void_p
+
+        # Detect whether LAMMPS and mpi4py definitely use different MPI libs
+        if sizeof(MPI_Comm) != self.lib.lammps_config_has_mpi_support():
+          raise Exception('Inconsistent MPI library in LAMMPS and mpi4py')
+
+        narg = 0
+        cargs = None
+        if cmdargs is not None:
+          cmdargs.insert(0,"lammps")
+          narg = len(cmdargs)
+          for i in range(narg):
+            if type(cmdargs[i]) is str:
+              cmdargs[i] = cmdargs[i].encode()
+          cargs = (c_char_p*narg)(*cmdargs)
+          self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, MPI_Comm, c_void_p]
+        else:
+          self.lib.lammps_open.argtypes = [c_int, c_char_p, MPI_Comm, c_void_p]
+
+        self.opened = 1
+        comm_ptr = self.MPI._addressof(comm)
+        comm_val = MPI_Comm.from_address(comm_ptr)
+        self.lmp = c_void_p(self.lib.lammps_open(narg,cargs,comm_val,None))
+
+      else:
+        if self.has_mpi4py and self.has_mpi_support:
+          self.comm = self.MPI.COMM_WORLD
+        self.opened = 1
+        if cmdargs is not None:
+          cmdargs.insert(0,"lammps")
+          narg = len(cmdargs)
+          for i in range(narg):
+            if type(cmdargs[i]) is str:
+              cmdargs[i] = cmdargs[i].encode()
+          cargs = (c_char_p*narg)(*cmdargs)
+          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, c_void_p]
+          self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None))
+        else:
+          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p, c_void_p]
+          self.lmp = c_void_p(self.lib.lammps_open_no_mpi(0,None,None))
+
+    else:
+      # magic to convert ptr to ctypes ptr
+      if sys.version_info >= (3, 0):
+        # Python 3 (uses PyCapsule API)
+        pythonapi.PyCapsule_GetPointer.restype = c_void_p
+        pythonapi.PyCapsule_GetPointer.argtypes = [py_object, c_char_p]
+        self.lmp = c_void_p(pythonapi.PyCapsule_GetPointer(ptr, None))
+      else:
+        # Python 2 (uses PyCObject API)
+        pythonapi.PyCObject_AsVoidPtr.restype = c_void_p
+        pythonapi.PyCObject_AsVoidPtr.argtypes = [py_object]
+        self.lmp = c_void_p(pythonapi.PyCObject_AsVoidPtr(ptr))
+
+    # check if library initilialization failed
+    if not self.lmp:
+      raise(RuntimeError("Failed to initialize LAMMPS object"))
+
+    # optional numpy support (lazy loading)
+    self._numpy = None
+
+    self._installed_packages = None
+    self._available_styles = None
+
+    # check if liblammps version matches the installed python module version
+    # but not for in-place usage, i.e. when the version is 0
+    import lammps
+    if lammps.__version__ > 0 and lammps.__version__ != self.lib.lammps_version(self.lmp):
+        raise(AttributeError("LAMMPS Python module installed for LAMMPS version %d, but shared library is version %d" \
+                % (lammps.__version__, self.lib.lammps_version(self.lmp))))
+
+    # add way to insert Python callback for fix external
+    self.callback = {}
+    self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, py_object, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double)))
+    self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, py_object]
+    self.lib.lammps_set_fix_external_callback.restype = None
+
+  # -------------------------------------------------------------------------
+  # shut-down LAMMPS instance
+
+  def __del__(self):
+    self.close()
+
+  # -------------------------------------------------------------------------
+  # context manager implementation
+
+  def __enter__(self):
+    return self
+
+  def __exit__(self, ex_type, ex_value, ex_traceback):
+    self.close()
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def numpy(self):
+    """ Return object to access numpy versions of API
+
+    It provides alternative implementations of API functions that
+    return numpy arrays instead of ctypes pointers. If numpy is not installed,
+    accessing this property will lead to an ImportError.
+
+    :return: instance of numpy wrapper object
+    :rtype: numpy_wrapper
+    """
+    if not self._numpy:
+      from .numpy_wrapper import numpy_wrapper
+      self._numpy = numpy_wrapper(self)
+    return self._numpy
+
+  # -------------------------------------------------------------------------
+
+  def close(self):
+    """Explicitly delete a LAMMPS instance through the C-library interface.
+
+    This is a wrapper around the :cpp:func:`lammps_close` function of the C-library interface.
+    """
+    if self.lmp and self.opened:
+      self.lib.lammps_close(self.lmp)
+    self.lmp = None
+    self.opened = 0
+
+  # -------------------------------------------------------------------------
+
+  def finalize(self):
+    """Shut down the MPI communication and Kokkos environment (if active) through the
+       library interface by  calling :cpp:func:`lammps_mpi_finalize` and
+       :cpp:func:`lammps_kokkos_finalize`.
+
+       You cannot create or use any LAMMPS instances after this function is called
+       unless LAMMPS was compiled without MPI and without Kokkos support.
+    """
+    self.close()
+    self.lib.lammps_kokkos_finalize()
+    self.lib.lammps_mpi_finalize()
+
+  # -------------------------------------------------------------------------
+
+  def version(self):
+    """Return a numerical representation of the LAMMPS version in use.
+
+    This is a wrapper around the :cpp:func:`lammps_version` function of the C-library interface.
+
+    :return: version number
+    :rtype:  int
+    """
+    return self.lib.lammps_version(self.lmp)
+
+  # -------------------------------------------------------------------------
+
+  def get_os_info(self):
+    """Return a string with information about the OS and compiler runtime
+
+    This is a wrapper around the :cpp:func:`lammps_get_os_info` function of the C-library interface.
+
+    :return: OS info string
+    :rtype:  string
+    """
+
+    sb = create_string_buffer(512)
+    self.lib.lammps_get_os_info(sb,512)
+    return sb.value.decode()
+
+  # -------------------------------------------------------------------------
+
+  def get_mpi_comm(self):
+    """Get the MPI communicator in use by the current LAMMPS instance
+
+    This is a wrapper around the :cpp:func:`lammps_get_mpi_comm` function
+    of the C-library interface.  It will return ``None`` if either the
+    LAMMPS library was compiled without MPI support or the mpi4py
+    Python module is not available.
+
+    :return: MPI communicator
+    :rtype:  MPI_Comm
+    """
+
+    if self.has_mpi4py and self.has_mpi_support:
+        from mpi4py import MPI
+        f_comm = self.lib.lammps_get_mpi_comm(self.lmp)
+        c_comm = MPI.Comm.f2py(f_comm)
+        return c_comm
+    else:
+        return None
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def _lammps_exception(self):
+    sb = create_string_buffer(100)
+    error_type = self.lib.lammps_get_last_error_message(self.lmp, sb, 100)
+    error_msg = sb.value.decode().strip()
+
+    if error_type == 2:
+      return MPIAbortException(error_msg)
+    return Exception(error_msg)
+
+  # -------------------------------------------------------------------------
+
+  def file(self, path):
+    """Read LAMMPS commands from a file.
+
+    This is a wrapper around the :cpp:func:`lammps_file` function of the C-library interface.
+    It will open the file with the name/path `file` and process the LAMMPS commands line by line until
+    the end. The function will return when the end of the file is reached.
+
+    :param path: Name of the file/path with LAMMPS commands
+    :type path:  string
+    """
+    if path: path = path.encode()
+    else: return
+
+    with ExceptionCheck(self):
+      self.lib.lammps_file(self.lmp, path)
+
+  # -------------------------------------------------------------------------
+
+  def command(self,cmd):
+    """Process a single LAMMPS input command from a string.
+
+    This is a wrapper around the :cpp:func:`lammps_command`
+    function of the C-library interface.
+
+    :param cmd: a single lammps command
+    :type cmd:  string
+    """
+    if cmd: cmd = cmd.encode()
+    else: return
+
+    with ExceptionCheck(self):
+      self.lib.lammps_command(self.lmp,cmd)
+
+  # -------------------------------------------------------------------------
+
+  def commands_list(self,cmdlist):
+    """Process multiple LAMMPS input commands from a list of strings.
+
+    This is a wrapper around the
+    :cpp:func:`lammps_commands_list` function of
+    the C-library interface.
+
+    :param cmdlist: a single lammps command
+    :type cmdlist:  list of strings
+    """
+    cmds = [x.encode() for x in cmdlist if type(x) is str]
+    narg = len(cmdlist)
+    args = (c_char_p * narg)(*cmds)
+    self.lib.lammps_commands_list.argtypes = [c_void_p, c_int, c_char_p * narg]
+
+    with ExceptionCheck(self):
+      self.lib.lammps_commands_list(self.lmp,narg,args)
+
+  # -------------------------------------------------------------------------
+
+  def commands_string(self,multicmd):
+    """Process a block of LAMMPS input commands from a string.
+
+    This is a wrapper around the
+    :cpp:func:`lammps_commands_string`
+    function of the C-library interface.
+
+    :param multicmd: text block of lammps commands
+    :type multicmd:  string
+    """
+    if type(multicmd) is str: multicmd = multicmd.encode()
+
+    with ExceptionCheck(self):
+      self.lib.lammps_commands_string(self.lmp,c_char_p(multicmd))
+
+  # -------------------------------------------------------------------------
+
+  def get_natoms(self):
+    """Get the total number of atoms in the LAMMPS instance.
+
+    Will be precise up to 53-bit signed integer due to the
+    underlying :cpp:func:`lammps_get_natoms` function returning a double.
+
+    :return: number of atoms
+    :rtype: int
+    """
+    return int(self.lib.lammps_get_natoms(self.lmp))
+
+  # -------------------------------------------------------------------------
+
+  def extract_box(self):
+    """Extract simulation box parameters
+
+    This is a wrapper around the :cpp:func:`lammps_extract_box` function
+    of the C-library interface.  Unlike in the C function, the result is
+    returned as a list.
+
+    :return: list of the extracted data: boxlo, boxhi, xy, yz, xz, periodicity, box_change
+    :rtype: [ 3*double, 3*double, double, double, 3*int, int]
+    """
+    boxlo = (3*c_double)()
+    boxhi = (3*c_double)()
+    xy = c_double()
+    yz = c_double()
+    xz = c_double()
+    periodicity = (3*c_int)()
+    box_change = c_int()
+
+    with ExceptionCheck(self):
+      self.lib.lammps_extract_box(self.lmp,boxlo,boxhi,
+                                  byref(xy),byref(yz),byref(xz),
+                                  periodicity,byref(box_change))
+
+    boxlo = boxlo[:3]
+    boxhi = boxhi[:3]
+    xy = xy.value
+    yz = yz.value
+    xz = xz.value
+    periodicity = periodicity[:3]
+    box_change = box_change.value
+
+    return boxlo,boxhi,xy,yz,xz,periodicity,box_change
+
+  # -------------------------------------------------------------------------
+
+  def reset_box(self,boxlo,boxhi,xy,yz,xz):
+    """Reset simulation box parameters
+
+    This is a wrapper around the :cpp:func:`lammps_reset_box` function
+    of the C-library interface.
+
+    :param boxlo: new lower box boundaries
+    :type boxlo: list of 3 floating point numbers
+    :param boxhi: new upper box boundaries
+    :type boxhi: list of 3 floating point numbers
+    :param xy: xy tilt factor
+    :type xy: float
+    :param yz: yz tilt factor
+    :type yz: float
+    :param xz: xz tilt factor
+    :type xz: float
+    """
+    cboxlo = (3*c_double)(*boxlo)
+    cboxhi = (3*c_double)(*boxhi)
+    with ExceptionCheck(self):
+      self.lib.lammps_reset_box(self.lmp,cboxlo,cboxhi,xy,yz,xz)
+
+  # -------------------------------------------------------------------------
+
+  def get_thermo(self,name):
+    """Get current value of a thermo keyword
+
+    This is a wrapper around the :cpp:func:`lammps_get_thermo`
+    function of the C-library interface.
+
+    :param name: name of thermo keyword
+    :type name: string
+    :return: value of thermo keyword
+    :rtype: double or None
+    """
+    if name: name = name.encode()
+    else: return None
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_get_thermo(self.lmp,name)
+
+  # -------------------------------------------------------------------------
+
+  def extract_setting(self, name):
+    """Query LAMMPS about global settings that can be expressed as an integer.
+
+    This is a wrapper around the :cpp:func:`lammps_extract_setting`
+    function of the C-library interface.  Its documentation includes
+    a list of the supported keywords.
+
+    :param name: name of the setting
+    :type name:  string
+    :return: value of the setting
+    :rtype: int
+    """
+    if name: name = name.encode()
+    else: return None
+    return int(self.lib.lammps_extract_setting(self.lmp,name))
+
+  # -------------------------------------------------------------------------
+  # extract global info datatype
+
+  def extract_global_datatype(self, name):
+    """Retrieve global property datatype from LAMMPS
+
+    This is a wrapper around the :cpp:func:`lammps_extract_global_datatype`
+    function of the C-library interface. Its documentation includes a
+    list of the supported keywords.
+    This function returns ``None`` if the keyword is not
+    recognized. Otherwise it will return a positive integer value that
+    corresponds to one of the :ref:`data type <py_datatype_constants>`
+    constants define in the :py:mod:`lammps` module.
+
+    :param name: name of the property
+    :type name:  string
+    :return: data type of global property, see :ref:`py_datatype_constants`
+    :rtype: int
+    """
+    if name: name = name.encode()
+    else: return None
+    return self.lib.lammps_extract_global_datatype(self.lmp, name)
+
+  # -------------------------------------------------------------------------
+  # extract global info
+
+  def extract_global(self, name, dtype=LAMMPS_AUTODETECT):
+    """Query LAMMPS about global settings of different types.
+
+    This is a wrapper around the :cpp:func:`lammps_extract_global` function
+    of the C-library interface.  Since there are no pointers in Python, this
+    method will - unlike the C function - return the value or a list of
+    values.  The :cpp:func:`lammps_extract_global` documentation includes a
+    list of the supported keywords and their data types.
+    Since Python needs to know the data type to be able to interpret
+    the result, by default, this function will try to auto-detect the data type
+    by asking the library. You can also force a specific data type.  For that
+    purpose the :py:mod:`lammps` module contains :ref:`data type <py_datatype_constants>`
+    constants. This function returns ``None`` if either the keyword is not recognized,
+    or an invalid data type constant is used.
+
+    :param name: name of the property
+    :type name:  string
+    :param dtype: data type of the returned data (see :ref:`py_datatype_constants`)
+    :type dtype:  int, optional
+    :return: value of the property or list of values or None
+    :rtype: int, float, list, or NoneType
+    """
+
+    if dtype == LAMMPS_AUTODETECT:
+      dtype = self.extract_global_datatype(name)
+
+    # set length of vector for items that are not a scalar
+    vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3,
+                 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3 }
+    if name in vec_dict:
+      veclen = vec_dict[name]
+    elif name == 'respa_dt':
+      veclen = self.extract_global('respa_levels',LAMMPS_INT)
+    else:
+      veclen = 1
+
+    if name: name = name.encode()
+    else: return None
+
+    if dtype == LAMMPS_INT:
+      self.lib.lammps_extract_global.restype = POINTER(c_int32)
+      target_type = int
+    elif dtype == LAMMPS_INT64:
+      self.lib.lammps_extract_global.restype = POINTER(c_int64)
+      target_type = int
+    elif dtype == LAMMPS_DOUBLE:
+      self.lib.lammps_extract_global.restype = POINTER(c_double)
+      target_type = float
+    elif dtype == LAMMPS_STRING:
+      self.lib.lammps_extract_global.restype = c_char_p
+      target_type = str
+    else:
+      target_type = None
+
+    ptr = self.lib.lammps_extract_global(self.lmp, name)
+    if ptr:
+      if dtype == LAMMPS_STRING:
+        return ptr.decode('utf-8')
+      if veclen > 1:
+        result = []
+        for i in range(0,veclen):
+          result.append(target_type(ptr[i]))
+        return result
+      else: return target_type(ptr[0])
+    return None
+
+  # -------------------------------------------------------------------------
+  # extract per-atom info datatype
+
+  def extract_atom_datatype(self, name):
+    """Retrieve per-atom property datatype from LAMMPS
+
+    This is a wrapper around the :cpp:func:`lammps_extract_atom_datatype`
+    function of the C-library interface. Its documentation includes a
+    list of the supported keywords.
+    This function returns ``None`` if the keyword is not
+    recognized. Otherwise it will return an integer value that
+    corresponds to one of the :ref:`data type <py_datatype_constants>` constants
+    defined in the :py:mod:`lammps` module.
+
+    :param name: name of the property
+    :type name:  string
+    :return: data type of per-atom property (see :ref:`py_datatype_constants`)
+    :rtype: int
+    """
+    if name: name = name.encode()
+    else: return None
+    return self.lib.lammps_extract_atom_datatype(self.lmp, name)
+
+  # -------------------------------------------------------------------------
+  # extract per-atom info
+
+  def extract_atom(self, name, dtype=LAMMPS_AUTODETECT):
+    """Retrieve per-atom properties from LAMMPS
+
+    This is a wrapper around the :cpp:func:`lammps_extract_atom`
+    function of the C-library interface. Its documentation includes a
+    list of the supported keywords and their data types.
+    Since Python needs to know the data type to be able to interpret
+    the result, by default, this function will try to auto-detect the data type
+    by asking the library. You can also force a specific data type by setting ``dtype``
+    to one of the :ref:`data type <py_datatype_constants>` constants defined in the
+    :py:mod:`lammps` module.
+    This function returns ``None`` if either the keyword is not
+    recognized, or an invalid data type constant is used.
+
+    .. note::
+
+       While the returned arrays of per-atom data are dimensioned
+       for the range [0:nmax] - as is the underlying storage -
+       the data is usually only valid for the range of [0:nlocal],
+       unless the property of interest is also updated for ghost
+       atoms.  In some cases, this depends on a LAMMPS setting, see
+       for example :doc:`comm_modify vel yes <comm_modify>`.
+
+    :param name: name of the property
+    :type name:  string
+    :param dtype: data type of the returned data (see :ref:`py_datatype_constants`)
+    :type dtype:  int, optional
+    :return: requested data or ``None``
+    :rtype: ctypes.POINTER(ctypes.c_int32), ctypes.POINTER(ctypes.POINTER(ctypes.c_int32)),
+            ctypes.POINTER(ctypes.c_int64), ctypes.POINTER(ctypes.POINTER(ctypes.c_int64)),
+            ctypes.POINTER(ctypes.c_double), ctypes.POINTER(ctypes.POINTER(ctypes.c_double)),
+            or NoneType
+    """
+    if dtype == LAMMPS_AUTODETECT:
+      dtype = self.extract_atom_datatype(name)
+
+    if name: name = name.encode()
+    else: return None
+
+    if dtype == LAMMPS_INT:
+      self.lib.lammps_extract_atom.restype = POINTER(c_int32)
+    elif dtype == LAMMPS_INT_2D:
+      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int32))
+    elif dtype == LAMMPS_DOUBLE:
+      self.lib.lammps_extract_atom.restype = POINTER(c_double)
+    elif dtype == LAMMPS_DOUBLE_2D:
+      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_double))
+    elif dtype == LAMMPS_INT64:
+      self.lib.lammps_extract_atom.restype = POINTER(c_int64)
+    elif dtype == LAMMPS_INT64_2D:
+      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int64))
+    else: return None
+
+    ptr = self.lib.lammps_extract_atom(self.lmp, name)
+    if ptr: return ptr
+    else:   return None
+
+
+  # -------------------------------------------------------------------------
+
+  def extract_compute(self,cid,cstyle,ctype):
+    """Retrieve data from a LAMMPS compute
+
+    This is a wrapper around the :cpp:func:`lammps_extract_compute`
+    function of the C-library interface.
+    This function returns ``None`` if either the compute id is not
+    recognized, or an invalid combination of :ref:`cstyle <py_style_constants>`
+    and :ref:`ctype <py_type_constants>` constants is used. The
+    names and functionality of the constants are the same as for
+    the corresponding C-library function.  For requests to return
+    a scalar or a size, the value is returned, otherwise a pointer.
+
+    :param cid: compute ID
+    :type cid:  string
+    :param cstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
+    :type cstyle:  int
+    :param ctype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
+    :type ctype:  int
+    :return: requested data as scalar, pointer to 1d or 2d double array, or None
+    :rtype: c_double, ctypes.POINTER(c_double), ctypes.POINTER(ctypes.POINTER(c_double)), or NoneType
+    """
+    if cid: cid = cid.encode()
+    else: return None
+
+    if ctype == LMP_TYPE_SCALAR:
+      if cstyle == LMP_STYLE_GLOBAL:
+        self.lib.lammps_extract_compute.restype = POINTER(c_double)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+        return ptr[0]
+      elif cstyle == LMP_STYLE_ATOM:
+        return None
+      elif cstyle == LMP_STYLE_LOCAL:
+        self.lib.lammps_extract_compute.restype = POINTER(c_int)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+        return ptr[0]
+
+    elif ctype == LMP_TYPE_VECTOR:
+      self.lib.lammps_extract_compute.restype = POINTER(c_double)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+      return ptr
+
+    elif ctype == LMP_TYPE_ARRAY:
+      self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double))
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+      return ptr
+
+    elif ctype == LMP_SIZE_COLS:
+      if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_ATOM or cstyle == LMP_STYLE_LOCAL:
+        self.lib.lammps_extract_compute.restype = POINTER(c_int)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+        return ptr[0]
+
+    elif ctype == LMP_SIZE_VECTOR or ctype == LMP_SIZE_ROWS:
+      if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_LOCAL:
+        self.lib.lammps_extract_compute.restype = POINTER(c_int)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+        return ptr[0]
+
+    return None
+
+  # -------------------------------------------------------------------------
+  # extract fix info
+  # in case of global data, free memory for 1 double via lammps_free()
+  # double was allocated by library interface function
+
+  def extract_fix(self,fid,fstyle,ftype,nrow=0,ncol=0):
+    """Retrieve data from a LAMMPS fix
+
+    This is a wrapper around the :cpp:func:`lammps_extract_fix`
+    function of the C-library interface.
+    This function returns ``None`` if either the fix id is not
+    recognized, or an invalid combination of :ref:`fstyle <py_style_constants>`
+    and :ref:`ftype <py_type_constants>` constants is used. The
+    names and functionality of the constants are the same as for
+    the corresponding C-library function.  For requests to return
+    a scalar or a size, the value is returned, also when accessing
+    global vectors or arrays, otherwise a pointer.
+
+    :param fid: fix ID
+    :type fid:  string
+    :param fstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
+    :type fstyle:  int
+    :param ftype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
+    :type ftype:  int
+    :param nrow: index of global vector element or row index of global array element
+    :type nrow:  int
+    :param ncol: column index of global array element
+    :type ncol:  int
+    :return: requested data or None
+    :rtype: c_double, ctypes.POINTER(c_double), ctypes.POINTER(ctypes.POINTER(c_double)), or NoneType
+
+    """
+    if fid: fid = fid.encode()
+    else: return None
+
+    if fstyle == LMP_STYLE_GLOBAL:
+      if ftype in (LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
+        self.lib.lammps_extract_fix.restype = POINTER(c_double)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
+        result = ptr[0]
+        self.lib.lammps_free(ptr)
+        return result
+      elif ftype in (LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS):
+        self.lib.lammps_extract_fix.restype = POINTER(c_int)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
+        return ptr[0]
+      else:
+        return None
+
+    elif fstyle == LMP_STYLE_ATOM:
+      if ftype == LMP_TYPE_VECTOR:
+        self.lib.lammps_extract_fix.restype = POINTER(c_double)
+      elif ftype == LMP_TYPE_ARRAY:
+        self.lib.lammps_extract_fix.restype = POINTER(POINTER(c_double))
+      elif ftype == LMP_SIZE_COLS:
+        self.lib.lammps_extract_fix.restype = POINTER(c_int)
+      else:
+        return None
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
+      if ftype == LMP_SIZE_COLS:
+        return ptr[0]
+      else:
+        return ptr
+
+    elif fstyle == LMP_STYLE_LOCAL:
+      if ftype == LMP_TYPE_VECTOR:
+        self.lib.lammps_extract_fix.restype = POINTER(c_double)
+      elif ftype == LMP_TYPE_ARRAY:
+        self.lib.lammps_extract_fix.restype = POINTER(POINTER(c_double))
+      elif ftype in (LMP_TYPE_SCALAR, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS):
+        self.lib.lammps_extract_fix.restype = POINTER(c_int)
+      else:
+        return None
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
+      if ftype in (LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
+        return ptr
+      else:
+        return ptr[0]
+    else:
+      return None
+
+  # -------------------------------------------------------------------------
+  # extract variable info
+  # free memory for 1 double or 1 vector of doubles via lammps_free()
+  # for vector, must copy nlocal returned values to local c_double vector
+  # memory was allocated by library interface function
+
+  def extract_variable(self, name, group=None, vartype=LMP_VAR_EQUAL):
+    """ Evaluate a LAMMPS variable and return its data
+
+    This function is a wrapper around the function
+    :cpp:func:`lammps_extract_variable` of the C-library interface,
+    evaluates variable name and returns a copy of the computed data.
+    The memory temporarily allocated by the C-interface is deleted
+    after the data is copied to a Python variable or list.
+    The variable must be either an equal-style (or equivalent)
+    variable or an atom-style variable. The variable type has to
+    provided as ``vartype`` parameter which may be one of two constants:
+    ``LMP_VAR_EQUAL`` or ``LMP_VAR_ATOM``; it defaults to
+    equal-style variables.
+    The group parameter is only used for atom-style variables and
+    defaults to the group "all" if set to ``None``, which is the default.
+
+    :param name: name of the variable to execute
+    :type name: string
+    :param group: name of group for atom-style variable
+    :type group: string, only for atom-style variables
+    :param vartype: type of variable, see :ref:`py_vartype_constants`
+    :type vartype: int
+    :return: the requested data
+    :rtype: c_double, (c_double), or NoneType
+    """
+    if name: name = name.encode()
+    else: return None
+    if group: group = group.encode()
+    if vartype == LMP_VAR_EQUAL:
+      self.lib.lammps_extract_variable.restype = POINTER(c_double)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
+      if ptr: result = ptr[0]
+      else: return None
+      self.lib.lammps_free(ptr)
+      return result
+    elif vartype == LMP_VAR_ATOM:
+      nlocal = self.extract_global("nlocal")
+      result = (c_double*nlocal)()
+      self.lib.lammps_extract_variable.restype = POINTER(c_double)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
+      if ptr:
+        for i in range(nlocal): result[i] = ptr[i]
+        self.lib.lammps_free(ptr)
+      else: return None
+      return result
+    return None
+
+  # -------------------------------------------------------------------------
+
+  def flush_buffers(self):
+    """Flush output buffers
+
+    This is a wrapper around the :cpp:func:`lammps_flush_buffers`
+    function of the C-library interface.
+    """
+    self.lib.lammps_flush_buffers(self.lmp)
+
+  # -------------------------------------------------------------------------
+
+  def set_variable(self,name,value):
+    """Set a new value for a LAMMPS string style variable
+
+    This is a wrapper around the :cpp:func:`lammps_set_variable`
+    function of the C-library interface.
+
+    :param name: name of the variable
+    :type name: string
+    :param value: new variable value
+    :type value: any. will be converted to a string
+    :return: either 0 on success or -1 on failure
+    :rtype: int
+    """
+    if name: name = name.encode()
+    else: return -1
+    if value: value = str(value).encode()
+    else: return -1
+    with ExceptionCheck(self):
+      return self.lib.lammps_set_variable(self.lmp,name,value)
+
+  # -------------------------------------------------------------------------
+
+  # return vector of atom properties gathered across procs
+  # 3 variants to match src/library.cpp
+  # name = atom property recognized by LAMMPS in atom->extract()
+  # dtype = 0 for integer values, 1 for double values
+  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
+  # returned data is a 1d vector - doc how it is ordered?
+  # NOTE: need to insure are converting to/from correct Python type
+  #   e.g. for Python list or NumPy or ctypes
+
+  def gather_atoms(self,name,dtype,count):
+    if name: name = name.encode()
+    natoms = self.get_natoms()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather_atoms(self.lmp,name,dtype,count,data)
+      elif dtype == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather_atoms(self.lmp,name,dtype,count,data)
+      else:
+        return None
+    return data
+
+  # -------------------------------------------------------------------------
+
+  def gather_atoms_concat(self,name,dtype,count):
+    if name: name = name.encode()
+    natoms = self.get_natoms()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather_atoms_concat(self.lmp,name,dtype,count,data)
+      elif dtype == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather_atoms_concat(self.lmp,name,dtype,count,data)
+      else:
+          return None
+    return data
+
+  def gather_atoms_subset(self,name,dtype,count,ndata,ids):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*ndata)*c_int)()
+        self.lib.lammps_gather_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
+      elif dtype == 1:
+        data = ((count*ndata)*c_double)()
+        self.lib.lammps_gather_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
+      else:
+        return None
+    return data
+
+  # -------------------------------------------------------------------------
+
+  # scatter vector of atom properties across procs
+  # 2 variants to match src/library.cpp
+  # name = atom property recognized by LAMMPS in atom->extract()
+  # type = 0 for integer values, 1 for double values
+  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
+  # assume data is of correct type and length, as created by gather_atoms()
+  # NOTE: need to insure are converting to/from correct Python type
+  #   e.g. for Python list or NumPy or ctypes
+
+  def scatter_atoms(self,name,dtype,count,data):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter_atoms(self.lmp,name,dtype,count,data)
+
+  # -------------------------------------------------------------------------
+
+  def scatter_atoms_subset(self,name,dtype,count,ndata,ids,data):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
+
+
+  # -------------------------------------------------------------------------
+
+  def gather_bonds(self):
+    """Retrieve global list of bonds
+
+    This is a wrapper around the :cpp:func:`lammps_gather_bonds`
+    function of the C-library interface.
+
+    This function returns a tuple with the number of bonds and a
+    flat list of ctypes integer values with the bond type, bond atom1,
+    bond atom2 for each bond.
+
+    .. versionadded:: 28Jul2021
+
+    :return: a tuple with the number of bonds and a list of c_int or c_long
+    :rtype: (int, 3*nbonds*c_tagint)
+    """
+    nbonds = self.extract_global("nbonds")
+    with ExceptionCheck(self):
+        data = ((3*nbonds)*self.c_tagint)()
+        self.lib.lammps_gather_bonds(self.lmp,data)
+        return nbonds,data
+
+  # -------------------------------------------------------------------------
+
+  # return vector of atom/compute/fix properties gathered across procs
+  # 3 variants to match src/library.cpp
+  # name = atom property recognized by LAMMPS in atom->extract()
+  # type = 0 for integer values, 1 for double values
+  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
+  # returned data is a 1d vector - doc how it is ordered?
+  # NOTE: need to insure are converting to/from correct Python type
+  #   e.g. for Python list or NumPy or ctypes
+  def gather(self,name,dtype,count):
+    if name: name = name.encode()
+    natoms = self.get_natoms()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather(self.lmp,name,dtype,count,data)
+      elif dtype == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather(self.lmp,name,dtype,count,data)
+      else:
+        return None
+    return data
+
+  def gather_concat(self,name,dtype,count):
+    if name: name = name.encode()
+    natoms = self.get_natoms()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather_concat(self.lmp,name,dtype,count,data)
+      elif dtype == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather_concat(self.lmp,name,dtype,count,data)
+      else:
+        return None
+    return data
+
+  def gather_subset(self,name,dtype,count,ndata,ids):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*ndata)*c_int)()
+        self.lib.lammps_gather_subset(self.lmp,name,dtype,count,ndata,ids,data)
+      elif dtype == 1:
+        data = ((count*ndata)*c_double)()
+        self.lib.lammps_gather_subset(self.lmp,name,dtype,count,ndata,ids,data)
+      else:
+        return None
+    return data
+
+  # scatter vector of atom/compute/fix properties across procs
+  # 2 variants to match src/library.cpp
+  # name = atom property recognized by LAMMPS in atom->extract()
+  # type = 0 for integer values, 1 for double values
+  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
+  # assume data is of correct type and length, as created by gather_atoms()
+  # NOTE: need to insure are converting to/from correct Python type
+  #   e.g. for Python list or NumPy or ctypes
+
+  def scatter(self,name,dtype,count,data):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter(self.lmp,name,dtype,count,data)
+
+  def scatter_subset(self,name,dtype,count,ndata,ids,data):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter_subset(self.lmp,name,dtype,count,ndata,ids,data)
+
+   # -------------------------------------------------------------------------
+
+  def encode_image_flags(self,ix,iy,iz):
+    """ convert 3 integers with image flags for x-, y-, and z-direction
+    into a single integer like it is used internally in LAMMPS
+
+    This method is a wrapper around the :cpp:func:`lammps_encode_image_flags`
+    function of library interface.
+
+    :param ix: x-direction image flag
+    :type  ix: int
+    :param iy: y-direction image flag
+    :type  iy: int
+    :param iz: z-direction image flag
+    :type  iz: int
+    :return: encoded image flags
+    :rtype: lammps.c_imageint
+    """
+    return self.lib.lammps_encode_image_flags(ix,iy,iz)
+
+  # -------------------------------------------------------------------------
+
+  def decode_image_flags(self,image):
+    """ Convert encoded image flag integer into list of three regular integers.
+
+    This method is a wrapper around the :cpp:func:`lammps_decode_image_flags`
+    function of library interface.
+
+    :param image: encoded image flags
+    :type image:  lammps.c_imageint
+    :return: list of three image flags in x-, y-, and z- direction
+    :rtype: list of 3 int
+    """
+
+    flags = (c_int*3)()
+    self.lib.lammps_decode_image_flags(image,byref(flags))
+
+    return [int(i) for i in flags]
+
+  # -------------------------------------------------------------------------
+
+  # create N atoms on all procs
+  # N = global number of atoms
+  # id = ID of each atom (optional, can be None)
+  # type = type of each atom (1 to Ntypes) (required)
+  # x = coords of each atom as (N,3) array (required)
+  # v = velocity of each atom as (N,3) array (optional, can be None)
+  # NOTE: how could we insure are passing correct type to LAMMPS
+  #   e.g. for Python list or NumPy, etc
+  #   ditto for gather_atoms() above
+
+  def create_atoms(self,n,id,type,x,v=None,image=None,shrinkexceed=False):
+    """
+    Create N atoms from list of coordinates and properties
+
+    This function is a wrapper around the :cpp:func:`lammps_create_atoms`
+    function of the C-library interface, and the behavior is similar except
+    that the *v*, *image*, and *shrinkexceed* arguments are optional and
+    default to *None*, *None*, and *False*, respectively. With *None* being
+    equivalent to a ``NULL`` pointer in C.
+
+    The lists of coordinates, types, atom IDs, velocities, image flags can
+    be provided in any format that may be converted into the required
+    internal data types.  Also the list may contain more than *N* entries,
+    but not fewer.  In the latter case, the function will return without
+    attempting to create atoms.  You may use the :py:func:`encode_image_flags
+    <lammps.encode_image_flags>` method to properly combine three integers
+    with image flags into a single integer.
+
+    :param n: number of atoms for which data is provided
+    :type n: int
+    :param id: list of atom IDs with at least n elements or None
+    :type id: list of lammps.tagint
+    :param type: list of atom types
+    :type type: list of int
+    :param x: list of coordinates for x-, y-, and z (flat list of 3n entries)
+    :type x: list of float
+    :param v: list of velocities for x-, y-, and z (flat list of 3n entries) or None (optional)
+    :type v: list of float
+    :param image: list of encoded image flags (optional)
+    :type image: list of lammps.imageint
+    :param shrinkexceed: whether to expand shrink-wrap boundaries if atoms are outside the box (optional)
+    :type shrinkexceed: bool
+    :return: number of atoms created. 0 if insufficient or invalid data
+    :rtype: int
+    """
+    if id is not None:
+      id_lmp = (self.c_tagint*n)()
+      try:
+        id_lmp[:] = id[0:n]
+      except ValueError:
+        return 0
+    else:
+      id_lmp = None
+
+    type_lmp = (c_int*n)()
+    try:
+      type_lmp[:] = type[0:n]
+    except ValueError:
+      return 0
+
+    three_n = 3*n
+    x_lmp = (c_double*three_n)()
+    try:
+      x_lmp[:] = x[0:three_n]
+    except ValueError:
+      return 0
+
+    if v is not None:
+      v_lmp = (c_double*(three_n))()
+      try:
+        v_lmp[:] = v[0:three_n]
+      except ValueError:
+        return 0
+    else:
+      v_lmp = None
+
+    if image is not None:
+      img_lmp = (self.c_imageint*n)()
+      try:
+        img_lmp[:] = image[0:n]
+      except ValueError:
+        return 0
+    else:
+      img_lmp = None
+
+    if shrinkexceed:
+      se_lmp = 1
+    else:
+      se_lmp = 0
+
+    self.lib.lammps_create_atoms.argtypes = [c_void_p, c_int, POINTER(self.c_tagint*n),
+                                     POINTER(c_int*n), POINTER(c_double*three_n),
+                                     POINTER(c_double*three_n),
+                                     POINTER(self.c_imageint*n), c_int]
+    with ExceptionCheck(self):
+      return self.lib.lammps_create_atoms(self.lmp, n, id_lmp, type_lmp, x_lmp, v_lmp, img_lmp, se_lmp)
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_mpi_support(self):
+    """ Report whether the LAMMPS shared library was compiled with a
+    real MPI library or in serial.
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_mpi_support`
+    function of the library interface.
+
+    :return: False when compiled with MPI STUBS, otherwise True
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_mpi_support() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def is_running(self):
+    """ Report whether being called from a function during a run or a minimization
+
+    Various LAMMPS commands must not be called during an ongoing
+    run or minimization.  This property allows to check for that.
+    This is a wrapper around the :cpp:func:`lammps_is_running`
+    function of the library interface.
+
+    .. versionadded:: 9Oct2020
+
+    :return: True when called during a run otherwise false
+    :rtype: bool
+    """
+    return self.lib.lammps_is_running(self.lmp) == 1
+
+  # -------------------------------------------------------------------------
+
+  def force_timeout(self):
+    """ Trigger an immediate timeout, i.e. a "soft stop" of a run.
+
+    This function allows to cleanly stop an ongoing run or minimization
+    at the next loop iteration.
+    This is a wrapper around the :cpp:func:`lammps_force_timeout`
+    function of the library interface.
+
+    .. versionadded:: 9Oct2020
+    """
+    self.lib.lammps_force_timeout(self.lmp)
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_exceptions(self):
+    """ Report whether the LAMMPS shared library was compiled with C++
+    exceptions handling enabled
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_exceptions`
+    function of the library interface.
+
+    :return: state of C++ exception support
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_exceptions() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_gzip_support(self):
+    """ Report whether the LAMMPS shared library was compiled with support
+    for reading and writing compressed files through ``gzip``.
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_gzip_support`
+    function of the library interface.
+
+    :return: state of gzip support
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_gzip_support() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_png_support(self):
+    """ Report whether the LAMMPS shared library was compiled with support
+    for writing images in PNG format.
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_png_support`
+    function of the library interface.
+
+    :return: state of PNG support
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_png_support() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_jpeg_support(self):
+    """ Report whether the LAMMPS shared library was compiled with support
+    for writing images in JPEG format.
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_jpeg_support`
+    function of the library interface.
+
+    :return: state of JPEG support
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_jpeg_support() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_ffmpeg_support(self):
+    """ State of support for writing movies with ``ffmpeg`` in the LAMMPS shared library
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_ffmpeg_support`
+    function of the library interface.
+
+    :return: state of ffmpeg support
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_ffmpeg_support() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def accelerator_config(self):
+    """ Return table with available accelerator configuration settings.
+
+    This is a wrapper around the :cpp:func:`lammps_config_accelerator`
+    function of the library interface which loops over all known packages
+    and categories and returns enabled features as a nested dictionary
+    with all enabled settings as list of strings.
+
+    :return: nested dictionary with all known enabled settings as list of strings
+    :rtype: dictionary
+    """
+
+    result = {}
+    for p in ['GPU', 'KOKKOS', 'INTEL', 'OPENMP']:
+      result[p] = {}
+      c = 'api'
+      result[p][c] = []
+      for s in ['cuda', 'hip', 'phi', 'pthreads', 'opencl', 'openmp', 'serial']:
+        if self.lib.lammps_config_accelerator(p.encode(),c.encode(),s.encode()):
+          result[p][c].append(s)
+      c = 'precision'
+      result[p][c] = []
+      for s in ['double', 'mixed', 'single']:
+        if self.lib.lammps_config_accelerator(p.encode(),c.encode(),s.encode()):
+          result[p][c].append(s)
+    return result
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_gpu_device(self):
+    """ Availability of GPU package compatible device
+
+    This is a wrapper around the :cpp:func:`lammps_has_gpu_device`
+    function of the C library interface.
+
+    :return: True if a GPU package compatible device is present, otherwise False
+    :rtype: bool
+    """
+    return self.lib.lammps_has_gpu_device() != 0
+
+  # -------------------------------------------------------------------------
+
+  def get_gpu_device_info(self):
+    """Return a string with detailed information about any devices that are
+    usable by the GPU package.
+
+    This is a wrapper around the :cpp:func:`lammps_get_gpu_device_info` 
+    function of the C-library interface. 
+
+    :return: GPU device info string
+    :rtype:  string
+    """
+
+    sb = create_string_buffer(8192)
+    self.lib.lammps_get_gpu_device_info(sb,8192)
+    return sb.value.decode()
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def installed_packages(self):
+    """ List of the names of enabled packages in the LAMMPS shared library
+
+    This is a wrapper around the functions :cpp:func:`lammps_config_package_count`
+    and :cpp:func`lammps_config_package_name` of the library interface.
+
+    :return
+    """
+    if self._installed_packages is None:
+      self._installed_packages = []
+      npackages = self.lib.lammps_config_package_count()
+      sb = create_string_buffer(100)
+      for idx in range(npackages):
+        self.lib.lammps_config_package_name(idx, sb, 100)
+        self._installed_packages.append(sb.value.decode())
+    return self._installed_packages
+
+  # -------------------------------------------------------------------------
+
+  def has_style(self, category, name):
+    """Returns whether a given style name is available in a given category
+
+    This is a wrapper around the function :cpp:func:`lammps_has_style`
+    of the library interface.
+
+    :param category: name of category
+    :type  category: string
+    :param name: name of the style
+    :type  name: string
+
+    :return: true if style is available in given category
+    :rtype:  bool
+    """
+    return self.lib.lammps_has_style(self.lmp, category.encode(), name.encode()) != 0
+
+  # -------------------------------------------------------------------------
+
+  def available_styles(self, category):
+    """Returns a list of styles available for a given category
+
+    This is a wrapper around the functions :cpp:func:`lammps_style_count()`
+    and :cpp:func:`lammps_style_name()` of the library interface.
+
+    :param category: name of category
+    :type  category: string
+
+    :return: list of style names in given category
+    :rtype:  list
+    """
+    if self._available_styles is None:
+      self._available_styles = {}
+
+    if category not in self._available_styles:
+      self._available_styles[category] = []
+      with ExceptionCheck(self):
+        nstyles = self.lib.lammps_style_count(self.lmp, category.encode())
+      sb = create_string_buffer(100)
+      for idx in range(nstyles):
+        with ExceptionCheck(self):
+          self.lib.lammps_style_name(self.lmp, category.encode(), idx, sb, 100)
+        self._available_styles[category].append(sb.value.decode())
+    return self._available_styles[category]
+
+  # -------------------------------------------------------------------------
+
+  def has_id(self, category, name):
+    """Returns whether a given ID name is available in a given category
+
+    This is a wrapper around the function :cpp:func:`lammps_has_id`
+    of the library interface.
+
+    .. versionadded:: 9Oct2020
+
+    :param category: name of category
+    :type  category: string
+    :param name: name of the ID
+    :type  name: string
+
+    :return: true if ID is available in given category
+    :rtype:  bool
+    """
+    return self.lib.lammps_has_id(self.lmp, category.encode(), name.encode()) != 0
+
+  # -------------------------------------------------------------------------
+
+  def available_ids(self, category):
+    """Returns a list of IDs available for a given category
+
+    This is a wrapper around the functions :cpp:func:`lammps_id_count()`
+    and :cpp:func:`lammps_id_name()` of the library interface.
+
+    .. versionadded:: 9Oct2020
+
+    :param category: name of category
+    :type  category: string
+
+    :return: list of id names in given category
+    :rtype:  list
+    """
+
+    categories = ['compute','dump','fix','group','molecule','region','variable']
+    available_ids = []
+    if category in categories:
+      num = self.lib.lammps_id_count(self.lmp, category.encode())
+      sb = create_string_buffer(100)
+      for idx in range(num):
+        self.lib.lammps_id_name(self.lmp, category.encode(), idx, sb, 100)
+        available_ids.append(sb.value.decode())
+    return available_ids
+
+  # -------------------------------------------------------------------------
+
+  def available_plugins(self, category):
+    """Returns a list of plugins available for a given category
+
+    This is a wrapper around the functions :cpp:func:`lammps_plugin_count()`
+    and :cpp:func:`lammps_plugin_name()` of the library interface.
+
+    .. versionadded:: 10Mar2021
+
+    :return: list of style/name pairs of loaded plugins
+    :rtype:  list
+    """
+
+    available_plugins = []
+    num = self.lib.lammps_plugin_count(self.lmp)
+    sty = create_string_buffer(100)
+    nam = create_string_buffer(100)
+    for idx in range(num):
+      self.lib.lammps_plugin_name(idx, sty, nam, 100)
+      available_plugins.append([sty.value.decode(), nam.value.decode()])
+    return available_plugins
+
+  # -------------------------------------------------------------------------
+
+  def set_fix_external_callback(self, fix_id, callback, caller=None):
+    """Set the callback function for a fix external instance with a given fix ID.
+
+    Optionally also set a reference to the calling object.
+
+    This is a wrapper around the :cpp:func:`lammps_set_fix_external_callback` function
+    of the C-library interface.  However this is set up to call a Python function with
+    the following arguments.
+
+    .. code-block: python
+
+       def func(object, ntimestep, nlocal, tag, x, f):
+
+    - object is the value of the "caller" argument
+    - ntimestep is the current timestep
+    - nlocal is the number of local atoms on the current MPI process
+    - tag is a 1d NumPy array of integers representing the atom IDs of the local atoms
+    - x is a 2d NumPy array of doubles of the coordinates of the local atoms
+    - f is a 2d NumPy array of doubles of the forces on the local atoms that will be added
+
+    .. versionchanged:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param callback: Python function that will be called from fix external
+    :type: function
+    :param caller: reference to some object passed to the callback function
+    :type: object, optional
+    """
+    import numpy as np
+
+    def callback_wrapper(caller, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr):
+      tag = self.numpy.iarray(self.c_tagint, tag_ptr, nlocal, 1)
+      x   = self.numpy.darray(x_ptr, nlocal, 3)
+      f   = self.numpy.darray(fext_ptr, nlocal, 3)
+      callback(caller, ntimestep, nlocal, tag, x, f)
+
+    cFunc   = self.FIX_EXTERNAL_CALLBACK_FUNC(callback_wrapper)
+    cCaller = caller
+
+    self.callback[fix_id] = { 'function': cFunc, 'caller': caller }
+    with ExceptionCheck(self):
+      self.lib.lammps_set_fix_external_callback(self.lmp, fix_id.encode(), cFunc, cCaller)
+
+  # -------------------------------------------------------------------------
+
+  def fix_external_get_force(self, fix_id):
+    """Get access to the array with per-atom forces of a fix external instance with a given fix ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_get_force` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :return: requested data
+    :rtype: ctypes.POINTER(ctypes.POINTER(ctypes.double))
+    """
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_get_force(self.lmp, fix_id.encode())
+
+  # -------------------------------------------------------------------------
+
+  def fix_external_set_energy_global(self, fix_id, eng):
+    """Set the global energy contribution for a fix external instance with the given ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_global` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param eng:     potential energy value to be added by fix external
+    :type: float
+    """
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_energy_global(self.lmp, fix_id.encode(), eng)
+
+  # -------------------------------------------------------------------------
+
+  def fix_external_set_virial_global(self, fix_id, virial):
+    """Set the global virial contribution for a fix external instance with the given ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_global` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param eng:     list of 6 floating point numbers with the virial to be added by fix external
+    :type: float
+    """
+
+    cvirial = (6*c_double)(*virial)
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_virial_global(self.lmp, fix_id.encode(), cvirial)
+
+  # -------------------------------------------------------------------------
+
+  def fix_external_set_energy_peratom(self, fix_id, eatom):
+    """Set the per-atom energy contribution for a fix external instance with the given ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_peratom` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param eatom:   list of potential energy values for local atoms to be added by fix external
+    :type: float
+    """
+
+    nlocal = self.extract_setting('nlocal')
+    if len(eatom) < nlocal:
+      raise Exception('per-atom energy list length must be at least nlocal')
+    ceatom = (nlocal*c_double)(*eatom)
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_energy_peratom(self.lmp, fix_id.encode(), ceatom)
+
+  # -------------------------------------------------------------------------
+
+  def fix_external_set_virial_peratom(self, fix_id, vatom):
+    """Set the per-atom virial contribution for a fix external instance with the given ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_peratom` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param vatom:     list of natoms lists with 6 floating point numbers to be added by fix external
+    :type: float
+    """
+
+    # copy virial data to C compatible buffer
+    nlocal = self.extract_setting('nlocal')
+    if len(vatom) < nlocal:
+      raise Exception('per-atom virial first dimension must be at least nlocal')
+    if len(vatom[0]) != 6:
+      raise Exception('per-atom virial second dimension must be 6')
+    vbuf = (c_double * 6)
+    vptr = POINTER(c_double)
+    c_virial = (vptr * nlocal)()
+    for i in range(nlocal):
+        c_virial[i] = vbuf()
+        for j in range(6):
+          c_virial[i][j] = vatom[i][j]
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_virial_peratom(self.lmp, fix_id.encode(), c_virial)
+
+  # -------------------------------------------------------------------------
+  def fix_external_set_vector_length(self, fix_id, length):
+    """Set the vector length for a global vector stored with fix external for analysis
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector_length` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param length:  length of the global vector
+    :type: int
+    """
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_vector_length(self.lmp, fix_id.encode(), length)
+
+  # -------------------------------------------------------------------------
+  def fix_external_set_vector(self, fix_id, idx, val):
+    """Store a global vector value for a fix external instance with the given ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param idx:     1-based index of the value in the global vector
+    :type: int
+    :param val:     value to be stored in the global vector
+    :type: float
+    """
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_vector(self.lmp, fix_id.encode(), idx, val)
+
+  # -------------------------------------------------------------------------
+
+  def get_neighlist(self, idx):
+    """Returns an instance of :class:`NeighList` which wraps access to the neighbor list with the given index
+
+    See :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist()>` if you want to use
+    NumPy arrays instead of ``c_int`` pointers.
+
+    :param idx: index of neighbor list
+    :type  idx: int
+    :return: an instance of :class:`NeighList` wrapping access to neighbor list data
+    :rtype:  NeighList
+    """
+    if idx < 0:
+        return None
+    return NeighList(self, idx)
+
+  # -------------------------------------------------------------------------
+
+  def get_neighlist_size(self, idx):
+    """Return the number of elements in neighbor list with the given index
+
+    :param idx: neighbor list index
+    :type  idx: int
+    :return: number of elements in neighbor list with index idx
+    :rtype:  int
+     """
+    return self.lib.lammps_neighlist_num_elements(self.lmp, idx)
+
+  # -------------------------------------------------------------------------
+
+  def get_neighlist_element_neighbors(self, idx, element):
+    """Return data of neighbor list entry
+
+    :param element: neighbor list index
+    :type  element: int
+    :param element: neighbor list element index
+    :type  element: int
+    :return: tuple with atom local index, number of neighbors and array of neighbor local atom indices
+    :rtype:  (int, int, POINTER(c_int))
+    """
+    c_iatom = c_int()
+    c_numneigh = c_int()
+    c_neighbors = POINTER(c_int)()
+    self.lib.lammps_neighlist_element_neighbors(self.lmp, idx, element, byref(c_iatom), byref(c_numneigh), byref(c_neighbors))
+    return c_iatom.value, c_numneigh.value, c_neighbors
+
+  # -------------------------------------------------------------------------
+
+  def find_pair_neighlist(self, style, exact=True, nsub=0, reqid=0):
+    """Find neighbor list index of pair style neighbor list
+
+    Search for a neighbor list requested by a pair style instance that
+    matches "style".  If exact is True, the pair style name must match
+    exactly. If exact is False, the pair style name is matched against
+    "style" as regular expression or sub-string. If the pair style is a
+    hybrid pair style, the style is instead matched against the hybrid
+    sub-styles. If the same pair style is used as sub-style multiple
+    types, you must set nsub to a value n > 0 which indicates the nth
+    instance of that sub-style to be used (same as for the pair_coeff
+    command). The default value of 0 will fail to match in that case.
+
+    Once the pair style instance has been identified, it may have
+    requested multiple neighbor lists. Those are uniquely identified by
+    a request ID > 0 as set by the pair style. Otherwise the request
+    ID is 0.
+
+    :param style: name of pair style that should be searched for
+    :type  style: string
+    :param exact: controls whether style should match exactly or only must be contained in pair style name, defaults to True
+    :type  exact: bool, optional
+    :param nsub:  match nsub-th hybrid sub-style, defaults to 0
+    :type  nsub:  int, optional
+    :param reqid: list request id, > 0 in case there are more than one, defaults to 0
+    :type  reqid:   int, optional
+    :return: neighbor list index if found, otherwise -1
+    :rtype:  int
+
+    """
+    style = style.encode()
+    exact = int(exact)
+    idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, exact, nsub, reqid)
+    return idx
+
+  # -------------------------------------------------------------------------
+
+  def find_fix_neighlist(self, fixid, reqid=0):
+    """Find neighbor list index of fix neighbor list
+
+    The fix instance requesting the neighbor list is uniquely identified
+    by the fix ID.  In case the fix has requested multiple neighbor
+    lists, those are uniquely identified by a request ID > 0 as set by
+    the fix.  Otherwise the request ID is 0 (the default).
+
+    :param fixid: name of fix
+    :type  fixid: string
+    :param reqid:   id of neighbor list request, in case there are more than one request, defaults to 0
+    :type  reqid:   int, optional
+    :return: neighbor list index if found, otherwise -1
+    :rtype:  int
+
+    """
+    fixid = fixid.encode()
+    idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, reqid)
+    return idx
+
+  # -------------------------------------------------------------------------
+
+  def find_compute_neighlist(self, computeid, reqid=0):
+    """Find neighbor list index of compute neighbor list
+
+    The compute instance requesting the neighbor list is uniquely
+    identified by the compute ID.  In case the compute has requested
+    multiple neighbor lists, those are uniquely identified by a request
+    ID > 0 as set by the compute.  Otherwise the request ID is 0 (the
+    default).
+
+    :param computeid: name of compute
+    :type  computeid: string
+    :param reqid:   index of neighbor list request, in case there are more than one request, defaults to 0
+    :type  reqid:   int, optional
+    :return: neighbor list index if found, otherwise -1
+    :rtype:  int
+
+    """
+    computeid = computeid.encode()
+    idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, reqid)
+    return idx
diff --git a/python/lammps/data.py b/python/lammps/data.py
new file mode 100644
index 0000000000..731a8c514a
--- /dev/null
+++ b/python/lammps/data.py
@@ -0,0 +1,92 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+################################################################################
+# LAMMPS data structures
+# Written by Richard Berger <richard.berger@temple.edu>
+################################################################################
+
+class NeighList(object):
+    """This is a wrapper class that exposes the contents of a neighbor list.
+
+    It can be used like a regular Python list. Each element is a tuple of:
+
+    * the atom local index
+    * its number of neighbors
+    * and a pointer to an c_int array containing local atom indices of its
+      neighbors
+
+    Internally it uses the lower-level LAMMPS C-library interface.
+
+    :param lmp: reference to instance of :py:class:`lammps`
+    :type  lmp: lammps
+    :param idx: neighbor list index
+    :type  idx: int
+    """
+    def __init__(self, lmp, idx):
+        self.lmp = lmp
+        self.idx = idx
+
+    def __str__(self):
+        return "Neighbor List ({} atoms)".format(self.size)
+
+    def __repr__(self):
+        return self.__str__()
+
+    @property
+    def size(self):
+        """
+        :return: number of elements in neighbor list
+        """
+        return self.lmp.get_neighlist_size(self.idx)
+
+    def get(self, element):
+        """
+        Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list
+
+        :return: tuple with atom local index, number of neighbors and ctypes pointer to neighbor's local atom indices
+        :rtype:  (int, int, ctypes.POINTER(c_int))
+        """
+        iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element)
+        return iatom, numneigh, neighbors
+
+    # the methods below implement the iterator interface, so NeighList can be used like a regular Python list
+
+    def __getitem__(self, element):
+        return self.get(element)
+
+    def __len__(self):
+        return self.size
+
+    def __iter__(self):
+        inum = self.size
+
+        for ii in range(inum):
+            yield self.get(ii)
+
+    def find(self, iatom):
+        """
+        Find the neighbor list for a specific (local) atom iatom.
+        If there is no list for iatom, (-1, None) is returned.
+
+        :return: tuple with number of neighbors and ctypes pointer to neighbor's local atom indices
+        :rtype:  (int, ctypes.POINTER(c_int))
+        """
+
+        inum = self.size
+        for ii in range(inum):
+            idx, numneigh, neighbors = self.get(ii)
+            if idx == iatom:
+                return numneigh, neighbors
+
+        return -1, None
diff --git a/python/lammps/formats.py b/python/lammps/formats.py
new file mode 100644
index 0000000000..b7c267466f
--- /dev/null
+++ b/python/lammps/formats.py
@@ -0,0 +1,227 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+################################################################################
+# LAMMPS output formats
+# Written by Richard Berger <richard.berger@temple.edu>
+# and Axel Kohlmeyer <akohlmey@gmail.com>
+################################################################################
+
+import re
+
+has_yaml = False
+try:
+  import yaml
+  has_yaml = True
+  try:
+    from yaml import CSafeLoader as Loader
+  except ImportError:
+    from yaml import SafeLoader as Loader
+except ImportError:
+  # ignore here, raise an exception when trying to parse yaml instead
+  pass
+
+class LogFile:
+  """Reads LAMMPS log files and extracts the thermo information
+
+  It supports the line, multi, and yaml thermo output styles.
+
+  :param filename: path to log file
+  :type  filename: str
+
+  :ivar runs: List of LAMMPS runs in log file. Each run is a dictionary with
+              thermo fields as keys, storing the values over time
+  :ivar errors: List of error lines in log file
+  """
+
+  STYLE_DEFAULT = 0
+  STYLE_MULTI   = 1
+  STYLE_YAML    = 2
+
+  def __init__(self, filename):
+    alpha = re.compile(r'[a-df-zA-DF-Z]') # except e or E for floating-point numbers
+    kvpairs = re.compile(r'([a-zA-Z_0-9]+)\s+=\s*([0-9\.eE\-]+)')
+    style = LogFile.STYLE_DEFAULT
+    yamllog = ""
+    self.runs = []
+    self.errors = []
+    with open(filename, 'rt') as f:
+        in_thermo = False
+        in_data_section = False
+        for line in f:
+            if "ERROR" in line or "exited on signal" in line:
+                self.errors.append(line)
+
+            elif re.match(r'^ *Step ', line):
+                in_thermo = True
+                in_data_section = True
+                keys = line.split()
+                current_run = {}
+                for k in keys:
+                    current_run[k] = []
+
+            elif re.match(r'^(keywords:.*$|data:$|---$|  - \[.*\]$)', line):
+                if not has_yaml:
+                  raise Exception('Cannot process YAML format logs without the PyYAML Python module')
+                style = LogFile.STYLE_YAML
+                yamllog += line;
+                current_run = {}
+
+            elif re.match(r'^\.\.\.$', line):
+                thermo = yaml.load(yamllog, Loader=Loader)
+                for k in thermo['keywords']:
+                    current_run[k] = []
+                for step in thermo['data']:
+                    icol = 0
+                    for k in thermo['keywords']:
+                        current_run[k].append(step[icol])
+                        icol += 1
+                self.runs.append(current_run)
+                yamllog = ""
+
+            elif re.match(r'^------* Step ', line):
+                if not in_thermo:
+                   current_run = {'Step': [], 'CPU': []}
+                in_thermo = True
+                in_data_section = True
+                style = LogFile.STYLE_MULTI
+                str_step, str_cpu = line.strip('-\n').split('-----')
+                step = float(str_step.split()[1])
+                cpu  = float(str_cpu.split('=')[1].split()[0])
+                current_run["Step"].append(step)
+                current_run["CPU"].append(cpu)
+
+            elif line.startswith('Loop time of'):
+                in_thermo = False
+                if style != LogFile.STYLE_YAML:
+                    self.runs.append(current_run)
+
+            elif in_thermo and in_data_section:
+                if style == LogFile.STYLE_DEFAULT:
+                    if alpha.search(line):
+                        continue
+                    for k, v in zip(keys, map(float, line.split())):
+                        current_run[k].append(v)
+
+                elif style == LogFile.STYLE_MULTI:
+                    if '=' not in line:
+                        in_data_section = False
+                        continue
+                    for k,v in kvpairs.findall(line):
+                        if k not in current_run:
+                            current_run[k] = [float(v)]
+                        else:
+                            current_run[k].append(float(v))
+
+class AvgChunkFile:
+  """Reads files generated by fix ave/chunk
+
+  :param filename: path to ave/chunk file
+  :type  filename: str
+
+  :ivar timesteps: List of timesteps stored in file
+  :ivar total_count: total count over time
+  :ivar chunks: List of chunks. Each chunk is a dictionary containing its ID, the coordinates, and the averaged quantities
+  """
+  def __init__(self, filename):
+    with open(filename, 'rt') as f:
+      timestep = None
+      chunks_read = 0
+
+      self.timesteps = []
+      self.total_count = []
+      self.chunks = []
+
+      for lineno, line in enumerate(f):
+        if lineno == 0:
+          if not line.startswith("# Chunk-averaged data for fix"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          parts = line.split()
+          self.fix_name = parts[5]
+          self.group_name = parts[8]
+          continue
+        elif lineno == 1:
+          if not line.startswith("# Timestep Number-of-chunks Total-count"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          continue
+        elif lineno == 2:
+          if not line.startswith("#"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          columns = line.split()[1:]
+          ndim = line.count("Coord")
+          compress = 'OrigID' in line
+          if ndim > 0:
+            coord_start = columns.index("Coord1")
+            coord_end   = columns.index("Coord%d" % ndim)
+            ncount_start = coord_end + 1
+            data_start = ncount_start + 1
+          else:
+            coord_start = None
+            coord_end = None
+            ncount_start = 2
+            data_start = 3
+          continue
+
+        parts = line.split()
+
+        if timestep is None:
+          timestep = int(parts[0])
+          num_chunks = int(parts[1])
+          total_count = float(parts[2])
+
+          self.timesteps.append(timestep)
+          self.total_count.append(total_count)
+
+          for i in range(num_chunks):
+            self.chunks.append({
+              'coord' : [],
+              'ncount' : []
+            })
+        elif chunks_read < num_chunks:
+          chunk = int(parts[0])
+          ncount = float(parts[ncount_start])
+
+          if compress:
+            chunk_id = int(parts[1])
+          else:
+            chunk_id = chunk
+
+          current = self.chunks[chunk_id - 1]
+          current['id'] = chunk_id
+          current['ncount'].append(ncount)
+
+          if ndim > 0:
+            coord = tuple(map(float, parts[coord_start:coord_end+1]))
+            current['coord'].append(coord)
+
+          for i, data_column in list(enumerate(columns))[data_start:]:
+            value = float(parts[i])
+
+            if data_column in current:
+              current[data_column].append(value)
+            else:
+              current[data_column] = [value]
+
+          chunks_read += 1
+          assert chunk == chunks_read
+        else:
+          # do not support changing number of chunks
+          if not (num_chunks == int(parts[1])):
+            raise Exception("Currently, changing numbers of chunks are not supported.")
+
+          timestep = int(parts[0])
+          total_count = float(parts[2])
+          chunks_read = 0
+
+          self.timesteps.append(timestep)
+          self.total_count.append(total_count)
diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
new file mode 100644
index 0000000000..57fe97d803
--- /dev/null
+++ b/python/lammps/mliap/__init__.py
@@ -0,0 +1,20 @@
+
+# Check compatiblity of this build with the python shared library.
+# If this fails, lammps will segfault because its library will
+# try to improperly start up a new interpreter.
+import sysconfig
+import ctypes
+library = sysconfig.get_config_vars('INSTSONAME')[0]
+try:
+    pylib = ctypes.CDLL(library)
+except OSError as e:
+    if pylib.endswith(".a"):
+        pylib.strip(".a") + ".so"
+        pylib = ctypes.CDLL(library)
+    else:
+        raise e
+if not pylib.Py_IsInitialized():
+    raise RuntimeError("This interpreter is not compatible with python-based mliap for LAMMPS.")
+del sysconfig, ctypes, library, pylib
+
+from .loader import load_model, activate_mliappy
diff --git a/python/lammps/mliap/loader.py b/python/lammps/mliap/loader.py
new file mode 100644
index 0000000000..dff791bfc1
--- /dev/null
+++ b/python/lammps/mliap/loader.py
@@ -0,0 +1,52 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+# ----------------------------------------------------------------------
+#   Contributing author: Nicholas Lubbers (LANL)
+# -------------------------------------------------------------------------
+
+
+import sys
+import importlib.util
+import importlib.machinery
+
+def activate_mliappy(lmp):
+    try:
+        # Begin Importlib magic to find the embedded python module
+        # This is needed because the filename for liblammps does not
+        # match the spec for normal python modules, wherein
+        # file names match with PyInit function names.
+        # Also, python normally doesn't look for extensions besides '.so'
+        # We fix both of these problems by providing an explict
+        # path to the extension module 'mliap_model_python_couple' in
+
+        path = lmp.lib._name
+        loader = importlib.machinery.ExtensionFileLoader('mliap_model_python_couple', path)
+        spec = importlib.util.spec_from_loader('mliap_model_python_couple', loader)
+        module = importlib.util.module_from_spec(spec)
+        sys.modules['mliap_model_python_couple'] = module
+        spec.loader.exec_module(module)
+        # End Importlib magic to find the embedded python module
+
+    except Exception as ee:
+        raise ImportError("Could not load ML-IAP python coupling module.") from ee
+
+def load_model(model):
+    try:
+        import mliap_model_python_couple
+    except ImportError as ie:
+        raise ImportError("ML-IAP python module must be activated before loading\n"
+                          "the pair style. Call lammps.mliap.activate_mliappy(lmp)."
+                          ) from ie
+    mliap_model_python_couple.load_from_python(model)
+
diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py
new file mode 100644
index 0000000000..9aa2da80f4
--- /dev/null
+++ b/python/lammps/mliap/pytorch.py
@@ -0,0 +1,326 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+# ----------------------------------------------------------------------
+#   Contributing author: Nicholas Lubbers (LANL)
+# -------------------------------------------------------------------------
+
+import numpy as np
+import torch
+
+def calc_n_params(model):
+    """
+    Returns the sum of two decimal numbers in binary digits.
+
+        Parameters:
+                model (torch.nn.Module): Network model that maps descriptors to a per atom attribute
+
+        Returns:
+                n_params (int): Number of NN model parameters
+    """
+    return sum(p.nelement() for p in model.parameters())
+
+class TorchWrapper(torch.nn.Module):
+    """
+    A class to wrap Modules to ensure lammps mliap compatability.
+
+    ...
+
+    Attributes
+    ----------
+    model : torch.nn.Module
+        Network model that maps descriptors to a per atom attribute
+
+    device : torch.nn.Module (None)
+        Accelerator device
+
+    dtype : torch.dtype (torch.float64)
+        Dtype to use on device
+
+    n_params : torch.nn.Module (None)
+        Number of NN model parameters
+
+    n_descriptors : int
+        Max number of per atom descriptors
+
+    n_elements : int
+        Max number of elements
+
+
+    Methods
+    -------
+    forward(descriptors, elems):
+        Feeds descriptors to network model to produce per atom energies and forces.
+    """
+
+    def __init__(self, model, n_descriptors, n_elements, n_params=None, device=None, dtype=torch.float64):
+        """
+        Constructs all the necessary attributes for the network module.
+
+        Parameters
+        ----------
+            model : torch.nn.Module
+                Network model that maps descriptors to a per atom attribute
+
+            n_descriptors : int
+                Max number of per atom descriptors
+
+            n_elements : int
+                Max number of elements
+
+            n_params : torch.nn.Module (None)
+                Number of NN model parameters
+            
+            device : torch.nn.Module (None)
+                Accelerator device
+            
+            dtype : torch.dtype (torch.float64)
+                Dtype to use on device
+        """
+
+        super().__init__()
+
+        self.model = model
+        self.device = device
+        self.dtype = dtype
+
+        # Put model on device and convert to dtype
+        self.to(self.dtype)
+        self.to(self.device)
+
+        if n_params is None:
+            n_params = calc_n_params(model)
+
+        self.n_params = n_params
+        self.n_descriptors = n_descriptors
+        self.n_elements = n_elements
+
+    def forward(self, elems, descriptors, beta, energy):
+        """
+        Takes element types and descriptors calculated via lammps and
+        calculates the per atom energies and forces.
+
+        Parameters
+        ----------
+        elems : numpy.array
+            Per atom element types
+
+        descriptors : numpy.array
+            Per atom descriptors
+
+        beta : numpy.array
+            Expired beta array to be filled with new betas
+
+        energy : numpy.array
+            Expired per atom energy array to be filled with new per atom energy
+            (Note: This is a pointer to the lammps per atom energies)
+
+
+        Returns
+        -------
+        None
+        """
+
+        descriptors = torch.from_numpy(descriptors).to(dtype=self.dtype, device=self.device).requires_grad_(True)
+        elems = torch.from_numpy(elems).to(dtype=torch.long, device=self.device) - 1
+
+        with torch.autograd.enable_grad():
+
+            energy_nn = self.model(descriptors, elems)
+            if energy_nn.ndim > 1:
+                energy_nn = energy_nn.flatten()
+
+            beta_nn = torch.autograd.grad(energy_nn.sum(), descriptors)[0]
+
+        beta[:] = beta_nn.detach().cpu().numpy().astype(np.float64)
+        energy[:] = energy_nn.detach().cpu().numpy().astype(np.float64)
+
+
+class IgnoreElems(torch.nn.Module):
+    """
+    A class to represent a NN model agnostic of element typing.
+
+    ...
+
+    Attributes
+    ----------
+    subnet : torch.nn.Module
+        Network model that maps descriptors to a per atom attribute
+
+    Methods
+    -------
+    forward(descriptors, elems):
+        Feeds descriptors to network model
+    """
+
+    def __init__(self, subnet):
+        """
+        Constructs all the necessary attributes for the network module.
+
+        Parameters
+        ----------
+            subnet : torch.nn.Module
+                Network model that maps descriptors to a per atom attribute
+        """
+
+        super().__init__()
+        self.subnet = subnet
+
+    def forward(self, descriptors, elems):
+        """
+        Feeds descriptors to network model
+
+        Parameters
+        ----------
+        descriptors : torch.tensor
+            Per atom descriptors
+
+        elems : torch.tensor
+            Per atom element types
+
+        Returns
+        -------
+        self.subnet(descriptors) : torch.tensor
+            Per atom attribute computed by the network model
+        """
+
+        return self.subnet(descriptors)
+
+
+class UnpackElems(torch.nn.Module):
+    """
+    A class to represent a NN model pseudo-agnostic of element typing for
+    systems with multiple element typings.
+
+    ...
+
+    Attributes
+    ----------
+    subnet : torch.nn.Module
+        Network model that maps descriptors to a per atom attribute
+
+    n_types : int
+        Number of atom types used in training the NN model.
+
+    Methods
+    -------
+    forward(descriptors, elems):
+        Feeds descriptors to network model after adding zeros into
+        descriptor columns relating to different atom types
+    """
+
+    def __init__(self, subnet, n_types):
+        """
+        Constructs all the necessary attributes for the network module.
+
+        Parameters
+        ----------
+            subnet : torch.nn.Module
+                Network model that maps descriptors to a per atom attribute.
+
+            n_types : int
+                Number of atom types used in training the NN model.
+        """
+        super().__init__()
+        self.subnet = subnet
+        self.n_types = n_types
+
+    def forward(self, descriptors, elems):
+        """
+        Feeds descriptors to network model after adding zeros into
+        descriptor columns relating to different atom types
+
+        Parameters
+        ----------
+        descriptors : torch.tensor
+            Per atom descriptors
+
+        elems : torch.tensor
+            Per atom element types
+
+        Returns
+        -------
+        self.subnet(descriptors) : torch.tensor
+            Per atom attribute computed by the network model
+        """
+
+        unpacked_descriptors = torch.zeros(elems.shape[0], self.n_types, descriptors.shape[1], dtype=torch.float64)
+        for i, ind in enumerate(elems):
+            unpacked_descriptors[i, ind, :] = descriptors[i]
+        return self.subnet(torch.reshape(unpacked_descriptors, (elems.shape[0], -1)), elems)
+
+
+class ElemwiseModels(torch.nn.Module):
+    """
+    A class to represent a NN model dependent on element typing.
+
+    ...
+
+    Attributes
+    ----------
+    subnets : list of torch.nn.Modules
+        Per element type network models that maps per element type
+        descriptors to a per atom attribute.
+
+    n_types : int
+        Number of atom types used in training the NN model.
+
+    Methods
+    -------
+    forward(descriptors, elems):
+        Feeds descriptors to network model after adding zeros into
+        descriptor columns relating to different atom types
+    """
+
+    def __init__(self, subnets, n_types):
+        """
+        Constructs all the necessary attributes for the network module.
+
+        Parameters
+        ----------
+            subnets : list of torch.nn.Modules
+                Per element type network models that maps per element
+                type descriptors to a per atom attribute.
+
+            n_types : int
+                Number of atom types used in training the NN model.
+        """
+
+        super().__init__()
+        self.subnets = subnets
+        self.n_types = n_types
+
+    def forward(self, descriptors, elems):
+        """
+        Feeds descriptors to network model after adding zeros into
+        descriptor columns relating to different atom types
+
+        Parameters
+        ----------
+        descriptors : torch.tensor
+            Per atom descriptors
+
+        elems : torch.tensor
+            Per atom element types
+
+        Returns
+        -------
+        self.subnets(descriptors) : torch.tensor
+            Per atom attribute computed by the network model
+        """
+
+        per_atom_attributes = torch.zeros(elems.size[0])
+        given_elems, elem_indices = torch.unique(elems, return_inverse=True)
+        for i, elem in enumerate(given_elems):
+            per_atom_attribute[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i])
+        return per_atom_attributes
diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py
new file mode 100644
index 0000000000..ce0cb35e47
--- /dev/null
+++ b/python/lammps/numpy_wrapper.py
@@ -0,0 +1,483 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+################################################################################
+# NumPy additions
+# Written by Richard Berger <richard.berger@temple.edu>
+################################################################################
+
+import warnings
+from ctypes import POINTER, c_void_p, c_char_p, c_double, c_int, c_int32, c_int64, cast
+
+
+from .constants import *                # lgtm [py/polluting-import]
+from .data import NeighList
+
+
+class numpy_wrapper:
+  """lammps API NumPy Wrapper
+
+  This is a wrapper class that provides additional methods on top of an
+  existing :py:class:`lammps` instance. The methods transform raw ctypes
+  pointers into NumPy arrays, which give direct access to the
+  original data while protecting against out-of-bounds accesses.
+
+  There is no need to explicitly instantiate this class. Each instance
+  of :py:class:`lammps` has a :py:attr:`numpy <lammps.numpy>` property
+  that returns an instance.
+
+  :param lmp: instance of the :py:class:`lammps` class
+  :type  lmp: lammps
+  """
+  def __init__(self, lmp):
+    self.lmp = lmp
+
+  # -------------------------------------------------------------------------
+
+  def _ctype_to_numpy_int(self, ctype_int):
+    import numpy as np
+    if ctype_int == c_int32:
+      return np.int32
+    elif ctype_int == c_int64:
+      return np.int64
+    return np.intc
+
+  # -------------------------------------------------------------------------
+
+  def extract_atom(self, name, dtype=LAMMPS_AUTODETECT, nelem=LAMMPS_AUTODETECT, dim=LAMMPS_AUTODETECT):
+    """Retrieve per-atom properties from LAMMPS as NumPy arrays
+
+    This is a wrapper around the :py:meth:`lammps.extract_atom()` method.
+    It behaves the same as the original method, but returns NumPy arrays
+    instead of ``ctypes`` pointers.
+
+    .. note::
+
+       While the returned arrays of per-atom data are dimensioned
+       for the range [0:nmax] - as is the underlying storage -
+       the data is usually only valid for the range of [0:nlocal],
+       unless the property of interest is also updated for ghost
+       atoms.  In some cases, this depends on a LAMMPS setting, see
+       for example :doc:`comm_modify vel yes <comm_modify>`.
+
+    :param name: name of the property
+    :type name:  string
+    :param dtype: type of the returned data (see :ref:`py_datatype_constants`)
+    :type dtype:  int, optional
+    :param nelem: number of elements in array
+    :type nelem:  int, optional
+    :param dim: dimension of each element
+    :type dim:  int, optional
+    :return: requested data as NumPy array with direct access to C data or None
+    :rtype: numpy.array or NoneType
+    """
+    if dtype == LAMMPS_AUTODETECT:
+      dtype = self.lmp.extract_atom_datatype(name)
+
+    if nelem == LAMMPS_AUTODETECT:
+      if name == "mass":
+        nelem = self.lmp.extract_global("ntypes") + 1
+      else:
+        nelem = self.lmp.extract_global("nlocal")
+    if dim == LAMMPS_AUTODETECT:
+      if dtype in (LAMMPS_INT_2D, LAMMPS_DOUBLE_2D, LAMMPS_INT64_2D):
+        # TODO add other fields
+        if name in ("x", "v", "f", "x0","omega", "angmom", "torque", "csforce", "vforce", "vest"):
+          dim = 3
+        elif name == "smd_data_9":
+          dim = 9
+        elif name == "smd_stress":
+          dim = 6
+        else:
+          dim = 2
+      else:
+        dim = 1
+
+    raw_ptr = self.lmp.extract_atom(name, dtype)
+
+    if dtype in (LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D):
+      return self.darray(raw_ptr, nelem, dim)
+    elif dtype in (LAMMPS_INT, LAMMPS_INT_2D):
+      return self.iarray(c_int32, raw_ptr, nelem, dim)
+    elif dtype in (LAMMPS_INT64, LAMMPS_INT64_2D):
+      return self.iarray(c_int64, raw_ptr, nelem, dim)
+    return raw_ptr
+
+  # -------------------------------------------------------------------------
+
+  def extract_atom_iarray(self, name, nelem, dim=1):
+    warnings.warn("deprecated, use extract_atom instead", DeprecationWarning)
+
+    if name in ['id', 'molecule']:
+      c_int_type = self.lmp.c_tagint
+    elif name in ['image']:
+      c_int_type = self.lmp.c_imageint
+    else:
+      c_int_type = c_int
+
+    if dim == 1:
+      raw_ptr = self.lmp.extract_atom(name, LAMMPS_INT)
+    else:
+      raw_ptr = self.lmp.extract_atom(name, LAMMPS_INT_2D)
+
+    return self.iarray(c_int_type, raw_ptr, nelem, dim)
+
+  # -------------------------------------------------------------------------
+
+  def extract_atom_darray(self, name, nelem, dim=1):
+    warnings.warn("deprecated, use extract_atom instead", DeprecationWarning)
+
+    if dim == 1:
+      raw_ptr = self.lmp.extract_atom(name, LAMMPS_DOUBLE)
+    else:
+      raw_ptr = self.lmp.extract_atom(name, LAMMPS_DOUBLE_2D)
+
+    return self.darray(raw_ptr, nelem, dim)
+
+  # -------------------------------------------------------------------------
+
+  def extract_compute(self, cid, cstyle, ctype):
+    """Retrieve data from a LAMMPS compute
+
+    This is a wrapper around the
+    :py:meth:`lammps.extract_compute() <lammps.lammps.extract_compute()>` method.
+    It behaves the same as the original method, but returns NumPy arrays
+    instead of ``ctypes`` pointers.
+
+    :param cid: compute ID
+    :type cid:  string
+    :param cstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
+    :type cstyle:  int
+    :param ctype: type of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
+    :type ctype:  int
+    :return: requested data either as float, as NumPy array with direct access to C data, or None
+    :rtype: float, numpy.array, or NoneType
+    """
+    value = self.lmp.extract_compute(cid, cstyle, ctype)
+
+    if cstyle == LMP_STYLE_GLOBAL:
+      if ctype == LMP_TYPE_VECTOR:
+        nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_VECTOR)
+        return self.darray(value, nrows)
+      elif ctype == LMP_TYPE_ARRAY:
+        nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS)
+        ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
+        return self.darray(value, nrows, ncols)
+    elif cstyle == LMP_STYLE_LOCAL:
+      nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS)
+      ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
+      if ncols == 0:
+        return self.darray(value, nrows)
+      else:
+        return self.darray(value, nrows, ncols)
+    elif cstyle == LMP_STYLE_ATOM:
+      if ctype == LMP_TYPE_VECTOR:
+        nlocal = self.lmp.extract_global("nlocal")
+        return self.darray(value, nlocal)
+      elif ctype == LMP_TYPE_ARRAY:
+        nlocal = self.lmp.extract_global("nlocal")
+        ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
+        return self.darray(value, nlocal, ncols)
+    return value
+
+  # -------------------------------------------------------------------------
+
+  def extract_fix(self, fid, fstyle, ftype, nrow=0, ncol=0):
+    """Retrieve data from a LAMMPS fix
+
+    This is a wrapper around the :py:meth:`lammps.extract_fix() <lammps.lammps.extract_fix()>` method.
+    It behaves the same as the original method, but returns NumPy arrays
+    instead of ``ctypes`` pointers.
+
+    :param fid: fix ID
+    :type fid:  string
+    :param fstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
+    :type fstyle:  int
+    :param ftype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
+    :type ftype:  int
+    :param nrow: index of global vector element or row index of global array element
+    :type nrow:  int
+    :param ncol: column index of global array element
+    :type ncol:  int
+    :return: requested data
+    :rtype: integer or double value, pointer to 1d or 2d double array  or None
+
+    """
+    value = self.lmp.extract_fix(fid, fstyle, ftype, nrow, ncol)
+    if fstyle == LMP_STYLE_ATOM:
+      if ftype == LMP_TYPE_VECTOR:
+        nlocal = self.lmp.extract_global("nlocal")
+        return self.darray(value, nlocal)
+      elif ftype == LMP_TYPE_ARRAY:
+        nlocal = self.lmp.extract_global("nlocal")
+        ncols = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_COLS, 0, 0)
+        return self.darray(value, nlocal, ncols)
+    elif fstyle == LMP_STYLE_LOCAL:
+      if ftype == LMP_TYPE_VECTOR:
+        nrows = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_ROWS, 0, 0)
+        return self.darray(value, nrows)
+      elif ftype == LMP_TYPE_ARRAY:
+        nrows = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_ROWS, 0, 0)
+        ncols = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_COLS, 0, 0)
+        return self.darray(value, nrows, ncols)
+    return value
+
+  # -------------------------------------------------------------------------
+
+  def extract_variable(self, name, group=None, vartype=LMP_VAR_EQUAL):
+    """ Evaluate a LAMMPS variable and return its data
+
+    This function is a wrapper around the function
+    :py:meth:`lammps.extract_variable() <lammps.lammps.extract_variable()>`
+    method. It behaves the same as the original method, but returns NumPy arrays
+    instead of ``ctypes`` pointers.
+
+    :param name: name of the variable to execute
+    :type name: string
+    :param group: name of group for atom-style variable (ignored for equal-style variables)
+    :type group: string
+    :param vartype: type of variable, see :ref:`py_vartype_constants`
+    :type vartype: int
+    :return: the requested data or None
+    :rtype: c_double, numpy.array, or NoneType
+    """
+    import numpy as np
+    value = self.lmp.extract_variable(name, group, vartype)
+    if vartype == LMP_VAR_ATOM:
+      return np.ctypeslib.as_array(value)
+    return value
+
+    # -------------------------------------------------------------------------
+
+  def gather_bonds(self):
+    """Retrieve global list of bonds as NumPy array
+
+    This is a wrapper around :py:meth:`lammps.gather_bonds() <lammps.lammps.gather_bonds()>`
+    It behaves the same as the original method, but returns a NumPy array instead
+    of a ``ctypes`` list.
+
+    .. versionadded:: 28Jul2021
+
+    :return: the requested data as a 2d-integer numpy array
+    :rtype: numpy.array(nbonds,3)
+    """
+    import numpy as np
+    nbonds, value = self.lmp.gather_bonds()
+    return np.ctypeslib.as_array(value).reshape(nbonds,3)
+
+    # -------------------------------------------------------------------------
+
+  def fix_external_get_force(self, fix_id):
+    """Get access to the array with per-atom forces of a fix external instance with a given fix ID.
+
+    This function is a wrapper around the
+    :py:meth:`lammps.fix_external_get_force() <lammps.lammps.fix_external_get_force()>`
+    method.  It behaves the same as the original method, but returns a NumPy array instead
+    of a ``ctypes`` pointer.
+
+    .. versionchanged:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :return: requested data
+    :rtype: numpy.array
+    """
+    import numpy as np
+    nlocal = self.lmp.extract_setting('nlocal')
+    value = self.lmp.fix_external_get_force(fix_id)
+    return self.darray(value,nlocal,3)
+
+    # -------------------------------------------------------------------------
+
+  def fix_external_set_energy_peratom(self, fix_id, eatom):
+    """Set the per-atom energy contribution for a fix external instance with the given ID.
+
+    This function is an alternative to
+    :py:meth:`lammps.fix_external_set_energy_peratom() <lammps.lammps.fix_external_set_energy_peratom()>`
+    method.  It behaves the same as the original method, but accepts a NumPy array
+    instead of a list as argument.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param eatom:   per-atom potential energy
+    :type: numpy.array
+    """
+    import numpy as np
+    nlocal = self.lmp.extract_setting('nlocal')
+    if len(eatom) < nlocal:
+      raise Exception('per-atom energy dimension must be at least nlocal')
+
+    c_double_p = POINTER(c_double)
+    value = eatom.astype(np.double)
+    return self.lmp.lib.lammps_fix_external_set_energy_peratom(self.lmp.lmp, fix_id.encode(),
+                                                               value.ctypes.data_as(c_double_p))
+
+    # -------------------------------------------------------------------------
+
+  def fix_external_set_virial_peratom(self, fix_id, vatom):
+    """Set the per-atom virial contribution for a fix external instance with the given ID.
+
+    This function is an alternative to
+    :py:meth:`lammps.fix_external_set_virial_peratom() <lammps.lammps.fix_external_set_virial_peratom()>`
+    method.  It behaves the same as the original method, but accepts a NumPy array
+    instead of a list as argument.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param eatom:   per-atom potential energy
+    :type: numpy.array
+    """
+    import numpy as np
+    nlocal = self.lmp.extract_setting('nlocal')
+    if len(vatom) < nlocal:
+      raise Exception('per-atom virial first dimension must be at least nlocal')
+    if len(vatom[0]) != 6:
+      raise Exception('per-atom virial second dimension must be 6')
+
+    c_double_pp = np.ctypeslib.ndpointer(dtype=np.uintp, ndim=1, flags='C')
+
+    # recast numpy array to be compatible with library interface
+    value = (vatom.__array_interface__['data'][0]
+                   + np.arange(vatom.shape[0])*vatom.strides[0]).astype(np.uintp)
+
+    # change prototype to our custom type
+    self.lmp.lib.lammps_fix_external_set_virial_peratom.argtypes = [ c_void_p, c_char_p, c_double_pp ]
+
+    self.lmp.lib.lammps_fix_external_set_virial_peratom(self.lmp.lmp, fix_id.encode(), value)
+
+    # -------------------------------------------------------------------------
+
+  def get_neighlist(self, idx):
+    """Returns an instance of :class:`NumPyNeighList` which wraps access to the neighbor list with the given index
+
+    :param idx: index of neighbor list
+    :type  idx: int
+    :return: an instance of :class:`NumPyNeighList` wrapping access to neighbor list data
+    :rtype:  NumPyNeighList
+    """
+    if idx < 0:
+        return None
+    return NumPyNeighList(self.lmp, idx)
+
+  # -------------------------------------------------------------------------
+
+  def get_neighlist_element_neighbors(self, idx, element):
+    """Return data of neighbor list entry
+
+    This function is a wrapper around the function
+    :py:meth:`lammps.get_neighlist_element_neighbors() <lammps.lammps.get_neighlist_element_neighbors()>`
+    method. It behaves the same as the original method, but returns a NumPy array containing the neighbors
+    instead of a ``ctypes`` pointer.
+
+    :param element: neighbor list index
+    :type  element: int
+    :param element: neighbor list element index
+    :type  element: int
+    :return: tuple with atom local index and numpy array of neighbor local atom indices
+    :rtype:  (int, numpy.array)
+    """
+    iatom, numneigh, c_neighbors = self.lmp.get_neighlist_element_neighbors(idx, element)
+    neighbors = self.iarray(c_int, c_neighbors, numneigh, 1)
+    return iatom, neighbors
+
+  # -------------------------------------------------------------------------
+
+  def iarray(self, c_int_type, raw_ptr, nelem, dim=1):
+    if raw_ptr is None:
+      return None
+
+    import numpy as np
+    np_int_type = self._ctype_to_numpy_int(c_int_type)
+
+    if dim == 1:
+      ptr = cast(raw_ptr, POINTER(c_int_type * nelem))
+    else:
+      ptr = cast(raw_ptr[0], POINTER(c_int_type * nelem * dim))
+
+    a = np.frombuffer(ptr.contents, dtype=np_int_type)
+
+    if dim > 1:
+      a.shape = (nelem, dim)
+    else:
+      a.shape = (nelem)
+    return a
+
+  # -------------------------------------------------------------------------
+
+  def darray(self, raw_ptr, nelem, dim=1):
+    if raw_ptr is None:
+      return None
+
+    import numpy as np
+
+    if dim == 1:
+      ptr = cast(raw_ptr, POINTER(c_double * nelem))
+    else:
+      ptr = cast(raw_ptr[0], POINTER(c_double * nelem * dim))
+
+    a = np.frombuffer(ptr.contents)
+
+    if dim > 1:
+      a.shape = (nelem, dim)
+    else:
+      a.shape = (nelem)
+    return a
+
+# -------------------------------------------------------------------------
+
+class NumPyNeighList(NeighList):
+    """This is a wrapper class that exposes the contents of a neighbor list.
+
+    It can be used like a regular Python list. Each element is a tuple of:
+
+    * the atom local index
+    * a NumPy array containing the local atom indices of its neighbors
+
+    Internally it uses the lower-level LAMMPS C-library interface.
+
+    :param lmp: reference to instance of :py:class:`lammps`
+    :type  lmp: lammps
+    :param idx: neighbor list index
+    :type  idx: int
+    """
+    def __init__(self, lmp, idx):
+      super(NumPyNeighList, self).__init__(lmp, idx)
+
+    def get(self, element):
+        """
+        Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list
+
+        :return: tuple with atom local index, numpy array of neighbor local atom indices
+        :rtype:  (int, numpy.array)
+        """
+        iatom, neighbors = self.lmp.numpy.get_neighlist_element_neighbors(self.idx, element)
+        return iatom, neighbors
+
+    def find(self, iatom):
+        """
+        Find the neighbor list for a specific (local) atom iatom.
+        If there is no list for iatom, None is returned.
+
+        :return: numpy array of neighbor local atom indices
+        :rtype:  numpy.array or None
+        """
+        inum = self.size
+        for ii in range(inum):
+          idx, neighbors = self.get(ii)
+          if idx == iatom:
+            return neighbors
+        return None
diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
new file mode 100644
index 0000000000..1fe1f2452b
--- /dev/null
+++ b/python/lammps/pylammps.py
@@ -0,0 +1,990 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+################################################################################
+# Alternative Python Wrapper
+# Written by Richard Berger <richard.berger@temple.edu>
+################################################################################
+
+# for python2/3 compatibility
+
+from __future__ import print_function
+
+import io
+import os
+import re
+import sys
+import tempfile
+from collections import namedtuple
+
+from .core import lammps
+
+# -------------------------------------------------------------------------
+
+class OutputCapture(object):
+  """ Utility class to capture LAMMPS library output """
+  def __init__(self):
+    self.stdout_fd = 1
+    self.captured_output = ""
+
+  def __enter__(self):
+    self.tmpfile = tempfile.TemporaryFile(mode='w+b')
+
+    sys.stdout.flush()
+
+    # make copy of original stdout
+    self.stdout_orig = os.dup(self.stdout_fd)
+
+    # replace stdout and redirect to temp file
+    os.dup2(self.tmpfile.fileno(), self.stdout_fd)
+    return self
+
+  def __exit__(self, exc_type, exc_value, traceback):
+    os.dup2(self.stdout_orig, self.stdout_fd)
+    os.close(self.stdout_orig)
+    self.tmpfile.close()
+
+  @property
+  def output(self):
+    sys.stdout.flush()
+    self.tmpfile.flush()
+    self.tmpfile.seek(0, io.SEEK_SET)
+    self.captured_output = self.tmpfile.read().decode('utf-8')
+    return self.captured_output
+
+# -------------------------------------------------------------------------
+
+class Variable(object):
+  def __init__(self, pylammps_instance, name, style, definition):
+    self._pylmp = pylammps_instance
+    self.name = name
+    self.style = style
+    self.definition = definition.split()
+
+  @property
+  def value(self):
+    if self.style == 'atom':
+      return list(self._pylmp.lmp.extract_variable(self.name, "all", 1))
+    else:
+      value = self._pylmp.lmp_print('"${%s}"' % self.name).strip()
+      try:
+        return float(value)
+      except ValueError:
+        return value
+
+# -------------------------------------------------------------------------
+
+class AtomList(object):
+  """
+  A dynamic list of atoms that returns either an :py:class:`Atom` or
+  :py:class:`Atom2D` instance for each atom. Instances are only allocated
+  when accessed.
+
+  :ivar natoms: total number of atoms
+  :ivar dimensions: number of dimensions in system
+  """
+  def __init__(self, pylammps_instance):
+    self._pylmp = pylammps_instance
+    self.natoms = self._pylmp.system.natoms
+    self.dimensions = self._pylmp.system.dimensions
+    self._loaded = {}
+
+  def __getitem__(self, index):
+    """
+    Return Atom with given local index
+
+    :param index: Local index of atom
+    :type index: int
+    :rtype: Atom or Atom2D
+    """
+    if index not in self._loaded:
+        if self.dimensions == 2:
+            atom = Atom2D(self._pylmp, index)
+        else:
+            atom = Atom(self._pylmp, index)
+        self._loaded[index] = atom
+    return self._loaded[index]
+
+  def __len__(self):
+    return self.natoms
+
+
+# -------------------------------------------------------------------------
+
+class Atom(object):
+  """
+  A wrapper class then represents a single atom inside of LAMMPS
+
+  It provides access to properties of the atom and allows you to change some of them.
+  """
+  def __init__(self, pylammps_instance, index):
+    self._pylmp = pylammps_instance
+    self.index = index
+
+  def __dir__(self):
+    return [k for k in super().__dir__() if not k.startswith('_')]
+
+  def get(self, name, index):
+    prop = self._pylmp.lmp.numpy.extract_atom(name)
+    if prop is not None:
+      return prop[index]
+    return None
+
+  @property
+  def id(self):
+    """
+    Return the atom ID
+
+    :type: int
+    """
+    return self.get("id", self.index)
+
+  @property
+  def type(self):
+    """
+    Return the atom type
+
+    :type: int
+    """
+    return self.get("type", self.index)
+
+  @property
+  def mol(self):
+    """
+    Return the atom molecule index
+
+    :type: int
+    """
+    return self.get("mol", self.index)
+
+  @property
+  def mass(self):
+    """
+    Return the atom mass
+
+    :type: float
+    """
+    return self.get("mass", self.index)
+
+  @property
+  def radius(self):
+    """
+    Return the particle radius
+
+    :type: float
+    """
+    return self.get("radius", self.index)
+
+  @property
+  def position(self):
+    """
+    :getter: Return position of atom
+    :setter: Set position of atom
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("x", self.index)
+
+  @position.setter
+  def position(self, value):
+    current = self.position
+    current[:] = value
+
+  @property
+  def velocity(self):
+    """
+    :getter: Return velocity of atom
+    :setter: Set velocity of atom
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("v", self.index)
+
+  @velocity.setter
+  def velocity(self, value):
+    current = self.velocity
+    current[:] = value
+
+  @property
+  def force(self):
+    """
+    Return the total force acting on the atom
+
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("f", self.index)
+
+  @force.setter
+  def force(self, value):
+    current = self.force
+    current[:] = value
+
+  @property
+  def torque(self):
+    """
+    Return the total torque acting on the atom
+
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("torque", self.index)
+
+  @force.setter
+  def torque(self, value):
+    current = self.torque
+    current[:] = value
+
+  @property
+  def omega(self):
+    """
+    Return the rotational velocity of the particle
+
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("torque", self.index)
+
+  @omega.setter
+  def omega(self, value):
+    current = self.torque
+    current[:] = value
+
+  @property
+  def torque(self):
+    """
+    Return the total torque acting on the particle
+
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("torque", self.index)
+
+  @torque.setter
+  def torque(self, value):
+    current = self.torque
+    current[:] = value
+
+  @property
+  def angular_momentum(self):
+    """
+    Return the angular momentum of the particle
+
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("angmom", self.index)
+
+  @angular_momentum.setter
+  def angular_momentum(self, value):
+    current = self.angular_momentum
+    current[:] = value
+
+  @property
+  def charge(self):
+    """
+    Return the atom charge
+
+    :type: float
+    """
+    return self.get("q", self.index)
+
+# -------------------------------------------------------------------------
+
+class Atom2D(Atom):
+  """
+  A wrapper class then represents a single 2D atom inside of LAMMPS
+
+  Inherits all properties from the :py:class:`Atom` class, but returns 2D versions
+  of position, velocity, and force.
+
+  It provides access to properties of the atom and allows you to change some of them.
+  """
+  def __init__(self, pylammps_instance, index):
+    super(Atom2D, self).__init__(pylammps_instance, index)
+
+  @property
+  def position(self):
+    """Access to coordinates of an atom
+
+    :getter: Return position of atom
+    :setter: Set position of atom
+    :type: numpy.array (float, float)
+    """
+    return super(Atom2D, self).position[0:2]
+
+  @position.setter
+  def position(self, value):
+    current = self.position
+    current[:] = value
+
+  @property
+  def velocity(self):
+    """Access to velocity of an atom
+    :getter: Return velocity of atom
+    :setter: Set velocity of atom
+    :type: numpy.array (float, float)
+    """
+    return super(Atom2D, self).velocity[0:2]
+
+  @velocity.setter
+  def velocity(self, value):
+    current = self.velocity
+    current[:] = value
+
+  @property
+  def force(self):
+    """Access to force of an atom
+    :getter: Return force of atom
+    :setter: Set force of atom
+    :type: numpy.array (float, float)
+    """
+    return super(Atom2D, self).force[0:2]
+
+  @force.setter
+  def force(self, value):
+    current = self.force
+    current[:] = value
+
+# -------------------------------------------------------------------------
+
+class variable_set:
+    def __init__(self, name, variable_dict):
+        self._name = name
+        array_pattern = re.compile(r"(?P<arr>.+)\[(?P<index>[0-9]+)\]")
+
+        for key, value in variable_dict.items():
+            m = array_pattern.match(key)
+            if m:
+                g = m.groupdict()
+                varname = g['arr']
+                idx = int(g['index'])
+                if varname not in self.__dict__:
+                    self.__dict__[varname] = {}
+                self.__dict__[varname][idx] = value
+            else:
+                self.__dict__[key] = value
+
+    def __str__(self):
+        return "{}({})".format(self._name, ','.join(["{}={}".format(k, self.__dict__[k]) for k in self.__dict__.keys() if not k.startswith('_')]))
+
+    def __dir__(self):
+        return [k for k in self.__dict__.keys() if not k.startswith('_')]
+
+    def __repr__(self):
+        return self.__str__()
+
+# -------------------------------------------------------------------------
+
+def get_thermo_data(output):
+    """ traverse output of runs and extract thermo data columns """
+    if isinstance(output, str):
+        lines = output.splitlines()
+    else:
+        lines = output
+
+    runs = []
+    columns = []
+    in_run = False
+    current_run = {}
+
+    for line in lines:
+        if line.startswith("Per MPI rank memory allocation"):
+            in_run = True
+        elif in_run and len(columns) == 0:
+            # first line after memory usage are column names
+            columns = line.split()
+
+            current_run = {}
+
+            for col in columns:
+                current_run[col] = []
+
+        elif line.startswith("Loop time of "):
+            in_run = False
+            columns = []
+            thermo_data = variable_set('ThermoData', current_run)
+            r = {'thermo' : thermo_data }
+            runs.append(namedtuple('Run', list(r.keys()))(*list(r.values())))
+        elif in_run and len(columns) > 0:
+            items = line.split()
+            # Convert thermo output and store it.
+            # It must have the same number of columns and
+            # all of them must be convertible to floats.
+            # Otherwise we ignore the line
+            if len(items) == len(columns):
+                try:
+                    values = [float(x) for x in items]
+                    for i, col in enumerate(columns):
+                        current_run[col].append(values[i])
+                except ValueError:
+                  # cannot convert. must be a non-thermo output. ignore.
+                  pass
+
+    return runs
+
+# -------------------------------------------------------------------------
+# -------------------------------------------------------------------------
+
+class PyLammps(object):
+  """
+  This is a Python wrapper class around the lower-level
+  :py:class:`lammps` class, exposing a more Python-like,
+  object-oriented interface for prototyping system inside of IPython and
+  Jupyter notebooks.
+
+  It either creates its own instance of :py:class:`lammps` or can be
+  initialized with an existing instance. The arguments are the same of the
+  lower-level interface. The original interface can still be accessed via
+  :py:attr:`PyLammps.lmp`.
+
+  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
+  :type  name: string
+  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
+  :type  cmdargs: list
+  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
+  :type  ptr: pointer
+  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
+  :type  comm: MPI_Comm
+  :param verbose: print all LAMMPS output to stdout
+  :type  verbose: bool
+
+  :ivar lmp:  instance of original LAMMPS Python interface
+  :vartype lmp: :py:class:`lammps`
+
+  :ivar runs:  list of completed runs, each storing the thermo output
+  :vartype run: list
+  """
+
+  def __init__(self, name="", cmdargs=None, ptr=None, comm=None, verbose=False):
+    self.has_echo = False
+    self.verbose = verbose
+
+    if cmdargs:
+      if '-echo' in cmdargs:
+        idx = cmdargs.index('-echo')
+        # ensures that echo line is ignored during output capture
+        self.has_echo = idx+1 < len(cmdargs) and cmdargs[idx+1] in ('screen', 'both')
+
+    if ptr:
+      if isinstance(ptr,PyLammps):
+        self.lmp = ptr.lmp
+      elif isinstance(ptr,lammps):
+        self.lmp = ptr
+      else:
+        self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=ptr,comm=comm)
+    else:
+      self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=None,comm=comm)
+    print("LAMMPS output is captured by PyLammps wrapper")
+    self._cmd_history = []
+    self._enable_cmd_history = False
+    self.runs = []
+
+  def __enter__(self):
+    return self
+
+  def __exit__(self, ex_type, ex_value, ex_traceback):
+    self.close()
+
+  def __del__(self):
+    if self.lmp: self.lmp.close()
+    self.lmp = None
+
+  def close(self):
+    """Explicitly delete a LAMMPS instance
+
+    This is a wrapper around the :py:meth:`lammps.close` of the Python interface.
+    """
+    if self.lmp: self.lmp.close()
+    self.lmp = None
+
+  def version(self):
+    """Return a numerical representation of the LAMMPS version in use.
+
+    This is a wrapper around the :py:meth:`lammps.version` function of the Python interface.
+
+    :return: version number
+    :rtype:  int
+    """
+    return self.lmp.version()
+
+  def file(self, file):
+    """Read LAMMPS commands from a file.
+
+    This is a wrapper around the :py:meth:`lammps.file` function of the Python interface.
+
+    :param path: Name of the file/path with LAMMPS commands
+    :type path:  string
+    """
+    self.lmp.file(file)
+
+  @property
+  def enable_cmd_history(self):
+    """
+    :getter: Return whether command history is saved
+    :setter: Set if command history should be saved
+    :type: bool
+    """
+    return self._enable_cmd_history
+
+  @enable_cmd_history.setter
+  def enable_cmd_history(self, value):
+    """
+    :getter: Return whether command history is saved
+    :setter: Set if command history should be saved
+    :type: bool
+    """
+    self._enable_cmd_history = (value == True)
+
+  def write_script(self, filepath):
+    """
+    Write LAMMPS script file containing all commands executed up until now
+
+    :param filepath: path to script file that should be written
+    :type filepath: string
+    """
+    with open(filepath, "w") as f:
+      for cmd in self._cmd_history:
+        print(cmd, file=f)
+
+  def clear_cmd_history(self):
+    """
+    Clear LAMMPS command history up to this point
+    """
+    self._cmd_history = []
+
+  def command(self, cmd):
+    """
+    Execute LAMMPS command
+
+    If :py:attr:`PyLammps.enable_cmd_history` is set to ``True``, commands executed
+    will be recorded. The entire command history can be written to a file using
+    :py:meth:`PyLammps.write_script()`. To clear the command history, use
+    :py:meth:`PyLammps.clear_cmd_history()`.
+
+    :param cmd: command string that should be executed
+    :type: cmd: string
+    """
+    self.lmp.command(cmd)
+
+    if self.enable_cmd_history:
+      self._cmd_history.append(cmd)
+
+  def run(self, *args, **kwargs):
+    """
+    Execute LAMMPS run command with given arguments
+
+    All thermo output during the run is captured and saved as new entry in
+    :py:attr:`PyLammps.runs`. The latest run can be retrieved by
+    :py:attr:`PyLammps.last_run`.
+    """
+    output = self.__getattr__('run')(*args, **kwargs)
+    self.runs += get_thermo_data(output)
+    return output
+
+  @property
+  def last_run(self):
+    """
+    Return data produced of last completed run command
+
+    :getter: Returns an object containing information about the last run command
+    :type: dict
+    """
+    if len(self.runs) > 0:
+        return self.runs[-1]
+    return None
+
+  @property
+  def atoms(self):
+    """
+    All atoms of this LAMMPS instance
+
+    :getter: Returns a list of atoms currently in the system
+    :type: AtomList
+    """
+    return AtomList(self)
+
+  @property
+  def system(self):
+    """
+    The system state of this LAMMPS instance
+
+    :getter: Returns an object with properties storing the current system state
+    :type: namedtuple
+    """
+    output = self.lmp_info("system")
+    output = output[output.index("System information:")+1:]
+    d = self._parse_info_system(output)
+    return namedtuple('System', d.keys())(*d.values())
+
+  @property
+  def communication(self):
+    """
+    The communication state of this LAMMPS instance
+
+    :getter: Returns an object with properties storing the current communication state
+    :type: namedtuple
+    """
+    output = self.lmp_info("communication")
+    output = output[output.index("Communication information:")+1:]
+    d = self._parse_info_communication(output)
+    return namedtuple('Communication', d.keys())(*d.values())
+
+  @property
+  def computes(self):
+    """
+    The list of active computes of this LAMMPS instance
+
+    :getter: Returns a list of computes that are currently active in this LAMMPS instance
+    :type: list
+    """
+    output = self.lmp_info("computes")
+    output = output[output.index("Compute information:")+1:]
+    return self._parse_element_list(output)
+
+  @property
+  def dumps(self):
+    """
+    The list of active dumps of this LAMMPS instance
+
+    :getter: Returns a list of dumps that are currently active in this LAMMPS instance
+    :type: list
+    """
+    output = self.lmp_info("dumps")
+    output = output[output.index("Dump information:")+1:]
+    return self._parse_element_list(output)
+
+  @property
+  def fixes(self):
+    """
+    The list of active fixes of this LAMMPS instance
+
+    :getter: Returns a list of fixes that are currently active in this LAMMPS instance
+    :type: list
+    """
+    output = self.lmp_info("fixes")
+    output = output[output.index("Fix information:")+1:]
+    return self._parse_element_list(output)
+
+  @property
+  def groups(self):
+    """
+    The list of active atom groups of this LAMMPS instance
+
+    :getter: Returns a list of atom groups that are currently active in this LAMMPS instance
+    :type: list
+    """
+    output = self.lmp_info("groups")
+    output = output[output.index("Group information:")+1:]
+    return self._parse_groups(output)
+
+  @property
+  def variables(self):
+    """
+    Returns a dictionary of all variables defined in the current LAMMPS instance
+
+    :getter: Returns a dictionary of all variables that are defined in this LAMMPS instance
+    :type: dict
+    """
+    output = self.lmp_info("variables")
+    output = output[output.index("Variable information:")+1:]
+    variables = {}
+    for v in self._parse_element_list(output):
+      variables[v['name']] = Variable(self, v['name'], v['style'], v['def'])
+    return variables
+
+  def eval(self, expr):
+    """
+    Evaluate expression
+
+    :param expr: the expression string that should be evaluated inside of LAMMPS
+    :type expr: string
+
+    :return: the value of the evaluated expression
+    :rtype: float if numeric, string otherwise
+    """
+    value = self.lmp_print('"$(%s)"' % expr).strip()
+    try:
+      return float(value)
+    except ValueError:
+      return value
+
+  def _split_values(self, line):
+    return [x.strip() for x in line.split(',')]
+
+  def _get_pair(self, value):
+    return [x.strip() for x in value.split('=')]
+
+  def _parse_info_system(self, output):
+    system = {}
+
+    for line in output:
+      if line.startswith("Units"):
+        system['units'] = self._get_pair(line)[1]
+      elif line.startswith("Atom style"):
+        system['atom_style'] = self._get_pair(line)[1]
+      elif line.startswith("Atom map"):
+        system['atom_map'] = self._get_pair(line)[1]
+      elif line.startswith("Atoms"):
+        parts = self._split_values(line)
+        system['natoms'] = int(self._get_pair(parts[0])[1])
+        system['ntypes'] = int(self._get_pair(parts[1])[1])
+        system['style'] = self._get_pair(parts[2])[1]
+      elif line.startswith("Kspace style"):
+        system['kspace_style'] = self._get_pair(line)[1]
+      elif line.startswith("Dimensions"):
+        system['dimensions'] = int(self._get_pair(line)[1])
+      elif line.startswith("Orthogonal box"):
+        system['orthogonal_box'] = [float(x) for x in self._get_pair(line)[1].split('x')]
+      elif line.startswith("Boundaries"):
+        system['boundaries'] = self._get_pair(line)[1]
+      elif line.startswith("xlo"):
+        keys, values = [self._split_values(x) for x in self._get_pair(line)]
+        for key, value in zip(keys, values):
+          system[key] = float(value)
+      elif line.startswith("ylo"):
+        keys, values = [self._split_values(x) for x in self._get_pair(line)]
+        for key, value in zip(keys, values):
+          system[key] = float(value)
+      elif line.startswith("zlo"):
+        keys, values = [self._split_values(x) for x in self._get_pair(line)]
+        for key, value in zip(keys, values):
+          system[key] = float(value)
+      elif line.startswith("Molecule type"):
+        system['molecule_type'] = self._get_pair(line)[1]
+      elif line.startswith("Bonds"):
+        parts = self._split_values(line)
+        system['nbonds'] = int(self._get_pair(parts[0])[1])
+        system['nbondtypes'] = int(self._get_pair(parts[1])[1])
+        system['bond_style'] = self._get_pair(parts[2])[1]
+      elif line.startswith("Angles"):
+        parts = self._split_values(line)
+        system['nangles'] = int(self._get_pair(parts[0])[1])
+        system['nangletypes'] = int(self._get_pair(parts[1])[1])
+        system['angle_style'] = self._get_pair(parts[2])[1]
+      elif line.startswith("Dihedrals"):
+        parts = self._split_values(line)
+        system['ndihedrals'] = int(self._get_pair(parts[0])[1])
+        system['ndihedraltypes'] = int(self._get_pair(parts[1])[1])
+        system['dihedral_style'] = self._get_pair(parts[2])[1]
+      elif line.startswith("Impropers"):
+        parts = self._split_values(line)
+        system['nimpropers'] = int(self._get_pair(parts[0])[1])
+        system['nimpropertypes'] = int(self._get_pair(parts[1])[1])
+        system['improper_style'] = self._get_pair(parts[2])[1]
+
+    return system
+
+  def _parse_info_communication(self, output):
+    comm = {}
+
+    for line in output:
+      if line.startswith("MPI library"):
+        comm['mpi_version'] = line.split(':')[1].strip()
+      elif line.startswith("Comm style"):
+        parts = self._split_values(line)
+        comm['comm_style'] = self._get_pair(parts[0])[1]
+        comm['comm_layout'] = self._get_pair(parts[1])[1]
+      elif line.startswith("Processor grid"):
+        comm['proc_grid'] = [int(x) for x in self._get_pair(line)[1].split('x')]
+      elif line.startswith("Communicate velocities for ghost atoms"):
+        comm['ghost_velocity'] = (self._get_pair(line)[1] == "yes")
+      elif line.startswith("Nprocs"):
+        parts = self._split_values(line)
+        comm['nprocs'] = int(self._get_pair(parts[0])[1])
+        comm['nthreads'] = int(self._get_pair(parts[1])[1])
+    return comm
+
+  def _parse_element_list(self, output):
+    elements = []
+
+    for line in output:
+      if not line or (":" not in line): continue
+      element_info = self._split_values(line.split(':')[1].strip())
+      element = {'name': element_info[0]}
+      for key, value in [self._get_pair(x) for x in element_info[1:]]:
+        element[key] = value
+      elements.append(element)
+    return elements
+
+  def _parse_groups(self, output):
+    groups = []
+    group_pattern = re.compile(r"(?P<name>.+) \((?P<type>.+)\)")
+
+    for line in output:
+      m = group_pattern.match(line.split(':')[1].strip())
+      group = {'name': m.group('name'), 'type': m.group('type')}
+      groups.append(group)
+    return groups
+
+  def lmp_print(self, s):
+    """ needed for Python2 compatibility, since print is a reserved keyword """
+    return self.__getattr__("print")(s)
+
+  def __dir__(self):
+    return sorted(set(['angle_coeff', 'angle_style', 'atom_modify', 'atom_style', 'atom_style',
+    'bond_coeff', 'bond_style', 'boundary', 'change_box', 'communicate', 'compute',
+    'create_atoms', 'create_box', 'delete_atoms', 'delete_bonds', 'dielectric',
+    'dihedral_coeff', 'dihedral_style', 'dimension', 'dump', 'fix', 'fix_modify',
+    'group', 'improper_coeff', 'improper_style', 'include', 'kspace_modify',
+    'kspace_style', 'lattice', 'mass', 'minimize', 'min_style', 'neighbor',
+    'neigh_modify', 'newton', 'nthreads', 'pair_coeff', 'pair_modify',
+    'pair_style', 'processors', 'read', 'read_data', 'read_restart', 'region',
+    'replicate', 'reset_timestep', 'restart', 'run', 'run_style', 'thermo',
+    'thermo_modify', 'thermo_style', 'timestep', 'undump', 'unfix', 'units',
+    'variable', 'velocity', 'write_restart'] + self.lmp.available_styles("command")))
+
+  def lmp_info(self, s):
+      # skip anything before and after Info-Info-Info
+      # also skip timestamp line
+      output = self.__getattr__("info")(s)
+      indices = [index for index, line in enumerate(output) if line.startswith("Info-Info-Info-Info")]
+      start = indices[0]
+      end = indices[1]
+      return [line for line in output[start+2:end] if line]
+
+  def __getattr__(self, name):
+    """
+    This method is where the Python 'magic' happens. If a method is not
+    defined by the class PyLammps, it assumes it is a LAMMPS command. It takes
+    all the arguments, concatinates them to a single string, and executes it using
+    :py:meth:`lammps.PyLammps.command()`.
+
+    :param verbose: Print output of command
+    :type verbose:  bool
+    :return: line or list of lines of output, None if no output
+    :rtype: list or string
+    """
+    def handler(*args, **kwargs):
+      cmd_args = [name] + [str(x) for x in args]
+      self.lmp.flush_buffers()
+
+      with OutputCapture() as capture:
+        cmd = ' '.join(cmd_args)
+        self.command(cmd)
+        self.lmp.flush_buffers()
+        output = capture.output
+
+      comm = self.lmp.get_mpi_comm()
+      if comm:
+        output = self.lmp.comm.bcast(output, root=0)
+
+      if self.verbose or ('verbose' in kwargs and kwargs['verbose']):
+        print(output, end = '')
+
+      lines = output.splitlines()
+
+      if self.has_echo:
+        lines = lines[1:]
+
+      if len(lines) > 1:
+        return lines
+      elif len(lines) == 1:
+        return lines[0]
+      return None
+
+    return handler
+
+
+class IPyLammps(PyLammps):
+  """
+  IPython wrapper for LAMMPS which adds embedded graphics capabilities to PyLammmps interface
+
+  It either creates its own instance of :py:class:`lammps` or can be
+  initialized with an existing instance. The arguments are the same of the
+  lower-level interface. The original interface can still be accessed via
+  :py:attr:`PyLammps.lmp`.
+
+  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
+  :type  name: string
+  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
+  :type  cmdargs: list
+  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
+  :type  ptr: pointer
+  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
+  :type  comm: MPI_Comm
+  """
+
+  def __init__(self,name="",cmdargs=None,ptr=None,comm=None):
+    super(IPyLammps, self).__init__(name=name,cmdargs=cmdargs,ptr=ptr,comm=comm)
+
+  def image(self, filename="snapshot.png", group="all", color="type", diameter="type",
+            size=None, view=None, center=None, up=None, zoom=1.0, background_color="white"):
+    """ Generate image using write_dump command and display it
+
+    See :doc:`dump image <dump_image>` for more information.
+
+    :param filename: Name of the image file that should be generated. The extension determines whether it is PNG or JPEG
+    :type filename: string
+    :param group: the group of atoms write_image should use
+    :type group: string
+    :param color: name of property used to determine color
+    :type color: string
+    :param diameter: name of property used to determine atom diameter
+    :type diameter: string
+    :param size: dimensions of image
+    :type size: tuple (width, height)
+    :param view: view parameters
+    :type view: tuple (theta, phi)
+    :param center: center parameters
+    :type center: tuple (flag, center_x, center_y, center_z)
+    :param up: vector pointing to up direction
+    :type up: tuple (up_x, up_y, up_z)
+    :param zoom: zoom factor
+    :type zoom: float
+    :param background_color: background color of scene
+    :type background_color: string
+
+    :return: Image instance used to display image in notebook
+    :rtype: :py:class:`IPython.core.display.Image`
+    """
+    cmd_args = [group, "image", filename, color, diameter]
+
+    if size is not None:
+      width = size[0]
+      height = size[1]
+      cmd_args += ["size", width, height]
+
+    if view is not None:
+      theta = view[0]
+      phi = view[1]
+      cmd_args += ["view", theta, phi]
+
+    if center is not None:
+      flag = center[0]
+      Cx = center[1]
+      Cy = center[2]
+      Cz = center[3]
+      cmd_args += ["center", flag, Cx, Cy, Cz]
+
+    if up is not None:
+      Ux = up[0]
+      Uy = up[1]
+      Uz = up[2]
+      cmd_args += ["up", Ux, Uy, Uz]
+
+    if zoom is not None:
+      cmd_args += ["zoom", zoom]
+
+    cmd_args.append("modify backcolor " + background_color)
+
+    self.write_dump(*cmd_args)
+    from IPython.core.display import Image
+    return Image(filename)
+
+  def video(self, filename):
+    """
+    Load video from file
+
+    Can be used to visualize videos from :doc:`dump movie <dump_image>`.
+
+    :param filename: Path to video file
+    :type filename: string
+    :return: HTML Video Tag used by notebook to embed a video
+    :rtype: :py:class:`IPython.display.HTML`
+    """
+    from IPython.display import HTML
+    return HTML("<video controls><source src=\"" + filename + "\"></video>")

From 139ecad13cfab035760217d95d2ff1b73f1a596c Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 17:12:40 -0600
Subject: [PATCH 554/585] Trying to remove symlink

---
 python/lammps/__init__.py       |   49 -
 python/lammps/constants.py      |   48 -
 python/lammps/core.py           | 2097 -------------------------------
 python/lammps/data.py           |   92 --
 python/lammps/formats.py        |  227 ----
 python/lammps/mliap/__init__.py |   20 -
 python/lammps/mliap/loader.py   |   52 -
 python/lammps/mliap/pytorch.py  |  326 -----
 python/lammps/numpy_wrapper.py  |  483 -------
 python/lammps/pylammps.py       |  990 ---------------
 10 files changed, 4384 deletions(-)
 delete mode 100644 python/lammps/__init__.py
 delete mode 100644 python/lammps/constants.py
 delete mode 100644 python/lammps/core.py
 delete mode 100644 python/lammps/data.py
 delete mode 100644 python/lammps/formats.py
 delete mode 100644 python/lammps/mliap/__init__.py
 delete mode 100644 python/lammps/mliap/loader.py
 delete mode 100644 python/lammps/mliap/pytorch.py
 delete mode 100644 python/lammps/numpy_wrapper.py
 delete mode 100644 python/lammps/pylammps.py

diff --git a/python/lammps/__init__.py b/python/lammps/__init__.py
deleted file mode 100644
index fc35e45225..0000000000
--- a/python/lammps/__init__.py
+++ /dev/null
@@ -1,49 +0,0 @@
-"""
-LAMMPS module global members:
-
-.. data:: __version__
-
-   Numerical representation of the LAMMPS version this
-   module was taken from.  Has the same format as the
-   result of :py:func:`lammps.version`.
-"""
-
-from .constants import *                # lgtm [py/polluting-import]
-from .core import *                     # lgtm [py/polluting-import]
-from .data import *                     # lgtm [py/polluting-import]
-from .pylammps import *                 # lgtm [py/polluting-import]
-
-# convert installed module string version to numeric version
-def get_version_number():
-    import time
-    from os.path import join
-    from sys import version_info
-
-    # must report 0 when inside LAMMPS source tree
-    if __file__.find(join('python', 'lammps', '__init__.py')) > 0:
-        return 0
-
-    vstring = None
-    if version_info.major == 3 and version_info.minor >= 8:
-        from importlib.metadata import version, PackageNotFoundError
-        try:
-            vstring = version('lammps')
-        except PackageNotFoundError:
-            # nothing to do, ignore
-            pass
-
-    else:
-        from pkg_resources import get_distribution, DistributionNotFound
-        try:
-            vstring = get_distribution('lammps').version
-        except DistributionNotFound:
-            # nothing to do, ignore
-            pass
-
-    if not vstring:
-        return 0
-
-    t = time.strptime(vstring, "%Y.%m.%d")
-    return t.tm_year*10000 + t.tm_mon*100 + t.tm_mday
-
-__version__ = get_version_number()
diff --git a/python/lammps/constants.py b/python/lammps/constants.py
deleted file mode 100644
index a50d58b28f..0000000000
--- a/python/lammps/constants.py
+++ /dev/null
@@ -1,48 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-# various symbolic constants to be used
-# in certain calls to select data formats
-LAMMPS_AUTODETECT = None
-LAMMPS_INT    = 0
-LAMMPS_INT_2D  = 1
-LAMMPS_DOUBLE = 2
-LAMMPS_DOUBLE_2D = 3
-LAMMPS_INT64 = 4
-LAMMPS_INT64_2D = 5
-LAMMPS_STRING = 6
-
-# these must be kept in sync with the enums in library.h
-LMP_STYLE_GLOBAL = 0
-LMP_STYLE_ATOM   = 1
-LMP_STYLE_LOCAL  = 2
-
-LMP_TYPE_SCALAR  = 0
-LMP_TYPE_VECTOR  = 1
-LMP_TYPE_ARRAY   = 2
-LMP_SIZE_VECTOR  = 3
-LMP_SIZE_ROWS    = 4
-LMP_SIZE_COLS    = 5
-
-LMP_VAR_EQUAL = 0
-LMP_VAR_ATOM  = 1
-
-# -------------------------------------------------------------------------
-
-def get_ctypes_int(size):
-  from ctypes import c_int, c_int32, c_int64
-  if size == 4:
-    return c_int32
-  elif size == 8:
-    return c_int64
-  return c_int
diff --git a/python/lammps/core.py b/python/lammps/core.py
deleted file mode 100644
index 930a40a4b0..0000000000
--- a/python/lammps/core.py
+++ /dev/null
@@ -1,2097 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-# Python wrapper for the LAMMPS library via ctypes
-
-# for python2/3 compatibility
-
-from __future__ import print_function
-
-import os
-import sys
-from ctypes import *                    # lgtm [py/polluting-import]
-from os.path import dirname,abspath,join
-from inspect import getsourcefile
-
-from .constants import *                # lgtm [py/polluting-import]
-from .data import *                     # lgtm [py/polluting-import]
-
-# -------------------------------------------------------------------------
-
-class MPIAbortException(Exception):
-  def __init__(self, message):
-    self.message = message
-
-  def __str__(self):
-    return repr(self.message)
-
-# -------------------------------------------------------------------------
-
-class ExceptionCheck:
-  """Utility class to rethrow LAMMPS C++ exceptions as Python exceptions"""
-  def __init__(self, lmp):
-    self.lmp = lmp
-
-  def __enter__(self):
-    pass
-
-  def __exit__(self, exc_type, exc_value, traceback):
-    if self.lmp.has_exceptions and self.lmp.lib.lammps_has_error(self.lmp.lmp):
-      raise self.lmp._lammps_exception
-
-# -------------------------------------------------------------------------
-
-class lammps(object):
-  """Create an instance of the LAMMPS Python class.
-
-  .. _mpi4py_docs: https://mpi4py.readthedocs.io/
-
-  This is a Python wrapper class that exposes the LAMMPS C-library
-  interface to Python.  It either requires that LAMMPS has been compiled
-  as shared library which is then dynamically loaded via the ctypes
-  Python module or that this module called from a Python function that
-  is called from a Python interpreter embedded into a LAMMPS executable,
-  for example through the :doc:`python invoke <python>` command.
-  When the class is instantiated it calls the :cpp:func:`lammps_open`
-  function of the LAMMPS C-library interface, which in
-  turn will create an instance of the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>`
-  C++ class.  The handle to this C++ class is stored internally
-  and automatically passed to the calls to the C library interface.
-
-  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
-  :type  name: string
-  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
-  :type  cmdargs: list
-  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
-  :type  ptr: pointer
-  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
-  :type  comm: MPI_Comm
-  """
-
-  # -------------------------------------------------------------------------
-  # create an instance of LAMMPS
-
-  def __init__(self,name='',cmdargs=None,ptr=None,comm=None):
-    self.comm = comm
-    self.opened = 0
-
-    # determine module file location
-
-    modpath = dirname(abspath(getsourcefile(lambda:0)))
-    # for windows installers the shared library is in a different folder
-    winpath = abspath(os.path.join(modpath,'..','..','bin'))
-    # allow override for running tests on Windows
-    if (os.environ.get("LAMMPSDLLPATH")):
-      winpath = os.environ.get("LAMMPSDLLPATH")
-    self.lib = None
-    self.lmp = None
-
-    # if a pointer to a LAMMPS object is handed in
-    # when being called from a Python interpreter
-    # embedded into a LAMMPS executable, all library
-    # symbols should already be available so we do not
-    # load a shared object.
-
-    try:
-      if ptr is not None: self.lib = CDLL("",RTLD_GLOBAL)
-    except OSError:
-      self.lib = None
-
-    # load liblammps.so unless name is given
-    #   if name = "g++", load liblammps_g++.so
-    # try loading the LAMMPS shared object from the location
-    #   of the lammps package with an absolute path,
-    #   so that LD_LIBRARY_PATH does not need to be set for regular install
-    # fall back to loading with a relative path,
-    #   typically requires LD_LIBRARY_PATH to be set appropriately
-    # guess shared library extension based on OS, if not inferred from actual file
-
-    if any([f.startswith('liblammps') and f.endswith('.dylib')
-            for f in os.listdir(modpath)]):
-      lib_ext = ".dylib"
-    elif any([f.startswith('liblammps') and f.endswith('.dll')
-              for f in os.listdir(modpath)]):
-      lib_ext = ".dll"
-    elif os.path.exists(winpath) and any([f.startswith('liblammps') and f.endswith('.dll')
-                  for f in os.listdir(winpath)]):
-      lib_ext = ".dll"
-      modpath = winpath
-    elif any([f.startswith('liblammps') and f.endswith('.so')
-              for f in os.listdir(modpath)]):
-      lib_ext = ".so"
-    else:
-      import platform
-      if platform.system() == "Darwin":
-        lib_ext = ".dylib"
-      elif platform.system() == "Windows":
-        lib_ext = ".dll"
-      else:
-        lib_ext = ".so"
-
-    if not self.lib:
-      if name:
-        libpath = join(modpath,"liblammps_%s" % name + lib_ext)
-      else:
-        libpath = join(modpath,"liblammps" + lib_ext)
-      if not os.path.isfile(libpath):
-        if name:
-          libpath = "liblammps_%s" % name + lib_ext
-        else:
-          libpath = "liblammps" + lib_ext
-      self.lib = CDLL(libpath,RTLD_GLOBAL)
-
-    # declare all argument and return types for all library methods here.
-    # exceptions are where the arguments depend on certain conditions and
-    # then are defined where the functions are used.
-    self.lib.lammps_extract_setting.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_extract_setting.restype = c_int
-
-    # set default types
-    # needed in later declarations
-    self.c_bigint = get_ctypes_int(self.extract_setting("bigint"))
-    self.c_tagint = get_ctypes_int(self.extract_setting("tagint"))
-    self.c_imageint = get_ctypes_int(self.extract_setting("imageint"))
-
-    self.lib.lammps_open.restype = c_void_p
-    self.lib.lammps_open_no_mpi.restype = c_void_p
-    self.lib.lammps_close.argtypes = [c_void_p]
-    self.lib.lammps_flush_buffers.argtypes = [c_void_p]
-    self.lib.lammps_free.argtypes = [c_void_p]
-
-    self.lib.lammps_file.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_file.restype = None
-
-    self.lib.lammps_command.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_command.restype = c_char_p
-    self.lib.lammps_commands_list.restype = None
-    self.lib.lammps_commands_string.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_commands_string.restype = None
-
-    self.lib.lammps_get_natoms.argtypes = [c_void_p]
-    self.lib.lammps_get_natoms.restype = c_double
-    self.lib.lammps_extract_box.argtypes = \
-      [c_void_p,POINTER(c_double),POINTER(c_double),
-       POINTER(c_double),POINTER(c_double),POINTER(c_double),
-       POINTER(c_int),POINTER(c_int)]
-    self.lib.lammps_extract_box.restype = None
-
-    self.lib.lammps_reset_box.argtypes = \
-      [c_void_p,POINTER(c_double),POINTER(c_double),c_double,c_double,c_double]
-    self.lib.lammps_reset_box.restype = None
-
-    self.lib.lammps_gather_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_gather_atoms.restype = None
-
-    self.lib.lammps_gather_atoms_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_gather_atoms_concat.restype = None
-
-    self.lib.lammps_gather_atoms_subset.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
-    self.lib.lammps_gather_atoms_subset.restype = None
-
-    self.lib.lammps_scatter_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_scatter_atoms.restype = None
-
-    self.lib.lammps_scatter_atoms_subset.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
-    self.lib.lammps_scatter_atoms_subset.restype = None
-
-    self.lib.lammps_gather_bonds.argtypes = [c_void_p,c_void_p]
-    self.lib.lammps_gather_bonds.restype = None
-
-    self.lib.lammps_gather.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_gather.restype = None
-
-    self.lib.lammps_gather_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_gather_concat.restype = None
-
-    self.lib.lammps_gather_subset.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
-    self.lib.lammps_gather_subset.restype = None
-
-    self.lib.lammps_scatter.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
-    self.lib.lammps_scatter.restype = None
-
-    self.lib.lammps_scatter_subset.argtypes = \
-      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
-    self.lib.lammps_scatter_subset.restype = None
-
-
-    self.lib.lammps_find_pair_neighlist.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int]
-    self.lib.lammps_find_pair_neighlist.restype  = c_int
-
-    self.lib.lammps_find_fix_neighlist.argtypes = [c_void_p, c_char_p, c_int]
-    self.lib.lammps_find_fix_neighlist.restype  = c_int
-
-    self.lib.lammps_find_compute_neighlist.argtypes = [c_void_p, c_char_p, c_int]
-    self.lib.lammps_find_compute_neighlist.restype  = c_int
-
-    self.lib.lammps_neighlist_num_elements.argtypes = [c_void_p, c_int]
-    self.lib.lammps_neighlist_num_elements.restype  = c_int
-
-    self.lib.lammps_neighlist_element_neighbors.argtypes = \
-      [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))]
-    self.lib.lammps_neighlist_element_neighbors.restype  = None
-
-    self.lib.lammps_is_running.argtypes = [c_void_p]
-    self.lib.lammps_is_running.restype = c_int
-
-    self.lib.lammps_force_timeout.argtypes = [c_void_p]
-
-    self.lib.lammps_has_error.argtypes = [c_void_p]
-    self.lib.lammps_has_error.restype = c_int
-
-    self.lib.lammps_get_last_error_message.argtypes = [c_void_p, c_char_p, c_int]
-    self.lib.lammps_get_last_error_message.restype = c_int
-
-    self.lib.lammps_extract_global.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_extract_global_datatype.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_extract_global_datatype.restype = c_int
-    self.lib.lammps_extract_compute.argtypes = [c_void_p, c_char_p, c_int, c_int]
-
-    self.lib.lammps_get_thermo.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_get_thermo.restype = c_double
-
-    self.lib.lammps_encode_image_flags.restype = self.c_imageint
-
-    self.lib.lammps_config_package_name.argtypes = [c_int, c_char_p, c_int]
-    self.lib.lammps_config_accelerator.argtypes = [c_char_p, c_char_p, c_char_p]
-
-    self.lib.lammps_set_variable.argtypes = [c_void_p, c_char_p, c_char_p]
-
-    self.lib.lammps_has_style.argtypes = [c_void_p, c_char_p, c_char_p]
-
-    self.lib.lammps_style_count.argtypes = [c_void_p, c_char_p]
-
-    self.lib.lammps_style_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int]
-
-    self.lib.lammps_has_id.argtypes = [c_void_p, c_char_p, c_char_p]
-
-    self.lib.lammps_id_count.argtypes = [c_void_p, c_char_p]
-
-    self.lib.lammps_id_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int]
-
-    self.lib.lammps_plugin_count.argtypes = [ ]
-    self.lib.lammps_plugin_name.argtypes = [c_int, c_char_p, c_char_p, c_int]
-
-    self.lib.lammps_version.argtypes = [c_void_p]
-
-    self.lib.lammps_get_os_info.argtypes = [c_char_p, c_int]
-    self.lib.lammps_get_gpu_device_info.argtypes = [c_char_p, c_int]
-
-    self.lib.lammps_get_mpi_comm.argtypes = [c_void_p]
-
-    self.lib.lammps_decode_image_flags.argtypes = [self.c_imageint, POINTER(c_int*3)]
-
-    self.lib.lammps_extract_atom.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_extract_atom_datatype.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_extract_atom_datatype.restype = c_int
-
-    self.lib.lammps_extract_fix.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int, c_int]
-
-    self.lib.lammps_extract_variable.argtypes = [c_void_p, c_char_p, c_char_p]
-
-    self.lib.lammps_fix_external_get_force.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_fix_external_get_force.restype = POINTER(POINTER(c_double))
-
-    self.lib.lammps_fix_external_set_energy_global.argtypes = [c_void_p, c_char_p, c_double]
-    self.lib.lammps_fix_external_set_virial_global.argtypes = [c_void_p, c_char_p, POINTER(c_double)]
-    self.lib.lammps_fix_external_set_energy_peratom.argtypes = [c_void_p, c_char_p, POINTER(c_double)]
-    self.lib.lammps_fix_external_set_virial_peratom.argtypes = [c_void_p, c_char_p, POINTER(POINTER(c_double))]
-
-    self.lib.lammps_fix_external_set_vector_length.argtypes = [c_void_p, c_char_p, c_int]
-    self.lib.lammps_fix_external_set_vector.argtypes = [c_void_p, c_char_p, c_int, c_double]
-
-    # detect if Python is using a version of mpi4py that can pass communicators
-    # only needed if LAMMPS has been compiled with MPI support.
-    self.has_mpi4py = False
-    if self.has_mpi_support:
-      try:
-        from mpi4py import __version__ as mpi4py_version
-        # tested to work with mpi4py versions 2 and 3
-        self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
-      except ImportError:
-        # ignore failing import
-        pass
-
-    # if no ptr provided, create an instance of LAMMPS
-    #   we can pass an MPI communicator from mpi4py v2.0.0 and later
-    #   no_mpi call lets LAMMPS use MPI_COMM_WORLD
-    #   cargs = array of C strings from args
-    # if ptr, then are embedding Python in LAMMPS input script
-    #   ptr is the desired instance of LAMMPS
-    #   just convert it to ctypes ptr and store in self.lmp
-
-    if ptr is None:
-
-      # with mpi4py v2+, we can pass MPI communicators to LAMMPS
-      # need to adjust for type of MPI communicator object
-      # allow for int (like MPICH) or void* (like OpenMPI)
-      if self.has_mpi_support and self.has_mpi4py:
-        from mpi4py import MPI
-        self.MPI = MPI
-
-      if comm is not None:
-        if not self.has_mpi_support:
-          raise Exception('LAMMPS not compiled with real MPI library')
-        if not self.has_mpi4py:
-          raise Exception('Python mpi4py version is not 2 or 3')
-        if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int):
-          MPI_Comm = c_int
-        else:
-          MPI_Comm = c_void_p
-
-        # Detect whether LAMMPS and mpi4py definitely use different MPI libs
-        if sizeof(MPI_Comm) != self.lib.lammps_config_has_mpi_support():
-          raise Exception('Inconsistent MPI library in LAMMPS and mpi4py')
-
-        narg = 0
-        cargs = None
-        if cmdargs is not None:
-          cmdargs.insert(0,"lammps")
-          narg = len(cmdargs)
-          for i in range(narg):
-            if type(cmdargs[i]) is str:
-              cmdargs[i] = cmdargs[i].encode()
-          cargs = (c_char_p*narg)(*cmdargs)
-          self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, MPI_Comm, c_void_p]
-        else:
-          self.lib.lammps_open.argtypes = [c_int, c_char_p, MPI_Comm, c_void_p]
-
-        self.opened = 1
-        comm_ptr = self.MPI._addressof(comm)
-        comm_val = MPI_Comm.from_address(comm_ptr)
-        self.lmp = c_void_p(self.lib.lammps_open(narg,cargs,comm_val,None))
-
-      else:
-        if self.has_mpi4py and self.has_mpi_support:
-          self.comm = self.MPI.COMM_WORLD
-        self.opened = 1
-        if cmdargs is not None:
-          cmdargs.insert(0,"lammps")
-          narg = len(cmdargs)
-          for i in range(narg):
-            if type(cmdargs[i]) is str:
-              cmdargs[i] = cmdargs[i].encode()
-          cargs = (c_char_p*narg)(*cmdargs)
-          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, c_void_p]
-          self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None))
-        else:
-          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p, c_void_p]
-          self.lmp = c_void_p(self.lib.lammps_open_no_mpi(0,None,None))
-
-    else:
-      # magic to convert ptr to ctypes ptr
-      if sys.version_info >= (3, 0):
-        # Python 3 (uses PyCapsule API)
-        pythonapi.PyCapsule_GetPointer.restype = c_void_p
-        pythonapi.PyCapsule_GetPointer.argtypes = [py_object, c_char_p]
-        self.lmp = c_void_p(pythonapi.PyCapsule_GetPointer(ptr, None))
-      else:
-        # Python 2 (uses PyCObject API)
-        pythonapi.PyCObject_AsVoidPtr.restype = c_void_p
-        pythonapi.PyCObject_AsVoidPtr.argtypes = [py_object]
-        self.lmp = c_void_p(pythonapi.PyCObject_AsVoidPtr(ptr))
-
-    # check if library initilialization failed
-    if not self.lmp:
-      raise(RuntimeError("Failed to initialize LAMMPS object"))
-
-    # optional numpy support (lazy loading)
-    self._numpy = None
-
-    self._installed_packages = None
-    self._available_styles = None
-
-    # check if liblammps version matches the installed python module version
-    # but not for in-place usage, i.e. when the version is 0
-    import lammps
-    if lammps.__version__ > 0 and lammps.__version__ != self.lib.lammps_version(self.lmp):
-        raise(AttributeError("LAMMPS Python module installed for LAMMPS version %d, but shared library is version %d" \
-                % (lammps.__version__, self.lib.lammps_version(self.lmp))))
-
-    # add way to insert Python callback for fix external
-    self.callback = {}
-    self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, py_object, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double)))
-    self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, py_object]
-    self.lib.lammps_set_fix_external_callback.restype = None
-
-  # -------------------------------------------------------------------------
-  # shut-down LAMMPS instance
-
-  def __del__(self):
-    self.close()
-
-  # -------------------------------------------------------------------------
-  # context manager implementation
-
-  def __enter__(self):
-    return self
-
-  def __exit__(self, ex_type, ex_value, ex_traceback):
-    self.close()
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def numpy(self):
-    """ Return object to access numpy versions of API
-
-    It provides alternative implementations of API functions that
-    return numpy arrays instead of ctypes pointers. If numpy is not installed,
-    accessing this property will lead to an ImportError.
-
-    :return: instance of numpy wrapper object
-    :rtype: numpy_wrapper
-    """
-    if not self._numpy:
-      from .numpy_wrapper import numpy_wrapper
-      self._numpy = numpy_wrapper(self)
-    return self._numpy
-
-  # -------------------------------------------------------------------------
-
-  def close(self):
-    """Explicitly delete a LAMMPS instance through the C-library interface.
-
-    This is a wrapper around the :cpp:func:`lammps_close` function of the C-library interface.
-    """
-    if self.lmp and self.opened:
-      self.lib.lammps_close(self.lmp)
-    self.lmp = None
-    self.opened = 0
-
-  # -------------------------------------------------------------------------
-
-  def finalize(self):
-    """Shut down the MPI communication and Kokkos environment (if active) through the
-       library interface by  calling :cpp:func:`lammps_mpi_finalize` and
-       :cpp:func:`lammps_kokkos_finalize`.
-
-       You cannot create or use any LAMMPS instances after this function is called
-       unless LAMMPS was compiled without MPI and without Kokkos support.
-    """
-    self.close()
-    self.lib.lammps_kokkos_finalize()
-    self.lib.lammps_mpi_finalize()
-
-  # -------------------------------------------------------------------------
-
-  def version(self):
-    """Return a numerical representation of the LAMMPS version in use.
-
-    This is a wrapper around the :cpp:func:`lammps_version` function of the C-library interface.
-
-    :return: version number
-    :rtype:  int
-    """
-    return self.lib.lammps_version(self.lmp)
-
-  # -------------------------------------------------------------------------
-
-  def get_os_info(self):
-    """Return a string with information about the OS and compiler runtime
-
-    This is a wrapper around the :cpp:func:`lammps_get_os_info` function of the C-library interface.
-
-    :return: OS info string
-    :rtype:  string
-    """
-
-    sb = create_string_buffer(512)
-    self.lib.lammps_get_os_info(sb,512)
-    return sb.value.decode()
-
-  # -------------------------------------------------------------------------
-
-  def get_mpi_comm(self):
-    """Get the MPI communicator in use by the current LAMMPS instance
-
-    This is a wrapper around the :cpp:func:`lammps_get_mpi_comm` function
-    of the C-library interface.  It will return ``None`` if either the
-    LAMMPS library was compiled without MPI support or the mpi4py
-    Python module is not available.
-
-    :return: MPI communicator
-    :rtype:  MPI_Comm
-    """
-
-    if self.has_mpi4py and self.has_mpi_support:
-        from mpi4py import MPI
-        f_comm = self.lib.lammps_get_mpi_comm(self.lmp)
-        c_comm = MPI.Comm.f2py(f_comm)
-        return c_comm
-    else:
-        return None
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def _lammps_exception(self):
-    sb = create_string_buffer(100)
-    error_type = self.lib.lammps_get_last_error_message(self.lmp, sb, 100)
-    error_msg = sb.value.decode().strip()
-
-    if error_type == 2:
-      return MPIAbortException(error_msg)
-    return Exception(error_msg)
-
-  # -------------------------------------------------------------------------
-
-  def file(self, path):
-    """Read LAMMPS commands from a file.
-
-    This is a wrapper around the :cpp:func:`lammps_file` function of the C-library interface.
-    It will open the file with the name/path `file` and process the LAMMPS commands line by line until
-    the end. The function will return when the end of the file is reached.
-
-    :param path: Name of the file/path with LAMMPS commands
-    :type path:  string
-    """
-    if path: path = path.encode()
-    else: return
-
-    with ExceptionCheck(self):
-      self.lib.lammps_file(self.lmp, path)
-
-  # -------------------------------------------------------------------------
-
-  def command(self,cmd):
-    """Process a single LAMMPS input command from a string.
-
-    This is a wrapper around the :cpp:func:`lammps_command`
-    function of the C-library interface.
-
-    :param cmd: a single lammps command
-    :type cmd:  string
-    """
-    if cmd: cmd = cmd.encode()
-    else: return
-
-    with ExceptionCheck(self):
-      self.lib.lammps_command(self.lmp,cmd)
-
-  # -------------------------------------------------------------------------
-
-  def commands_list(self,cmdlist):
-    """Process multiple LAMMPS input commands from a list of strings.
-
-    This is a wrapper around the
-    :cpp:func:`lammps_commands_list` function of
-    the C-library interface.
-
-    :param cmdlist: a single lammps command
-    :type cmdlist:  list of strings
-    """
-    cmds = [x.encode() for x in cmdlist if type(x) is str]
-    narg = len(cmdlist)
-    args = (c_char_p * narg)(*cmds)
-    self.lib.lammps_commands_list.argtypes = [c_void_p, c_int, c_char_p * narg]
-
-    with ExceptionCheck(self):
-      self.lib.lammps_commands_list(self.lmp,narg,args)
-
-  # -------------------------------------------------------------------------
-
-  def commands_string(self,multicmd):
-    """Process a block of LAMMPS input commands from a string.
-
-    This is a wrapper around the
-    :cpp:func:`lammps_commands_string`
-    function of the C-library interface.
-
-    :param multicmd: text block of lammps commands
-    :type multicmd:  string
-    """
-    if type(multicmd) is str: multicmd = multicmd.encode()
-
-    with ExceptionCheck(self):
-      self.lib.lammps_commands_string(self.lmp,c_char_p(multicmd))
-
-  # -------------------------------------------------------------------------
-
-  def get_natoms(self):
-    """Get the total number of atoms in the LAMMPS instance.
-
-    Will be precise up to 53-bit signed integer due to the
-    underlying :cpp:func:`lammps_get_natoms` function returning a double.
-
-    :return: number of atoms
-    :rtype: int
-    """
-    return int(self.lib.lammps_get_natoms(self.lmp))
-
-  # -------------------------------------------------------------------------
-
-  def extract_box(self):
-    """Extract simulation box parameters
-
-    This is a wrapper around the :cpp:func:`lammps_extract_box` function
-    of the C-library interface.  Unlike in the C function, the result is
-    returned as a list.
-
-    :return: list of the extracted data: boxlo, boxhi, xy, yz, xz, periodicity, box_change
-    :rtype: [ 3*double, 3*double, double, double, 3*int, int]
-    """
-    boxlo = (3*c_double)()
-    boxhi = (3*c_double)()
-    xy = c_double()
-    yz = c_double()
-    xz = c_double()
-    periodicity = (3*c_int)()
-    box_change = c_int()
-
-    with ExceptionCheck(self):
-      self.lib.lammps_extract_box(self.lmp,boxlo,boxhi,
-                                  byref(xy),byref(yz),byref(xz),
-                                  periodicity,byref(box_change))
-
-    boxlo = boxlo[:3]
-    boxhi = boxhi[:3]
-    xy = xy.value
-    yz = yz.value
-    xz = xz.value
-    periodicity = periodicity[:3]
-    box_change = box_change.value
-
-    return boxlo,boxhi,xy,yz,xz,periodicity,box_change
-
-  # -------------------------------------------------------------------------
-
-  def reset_box(self,boxlo,boxhi,xy,yz,xz):
-    """Reset simulation box parameters
-
-    This is a wrapper around the :cpp:func:`lammps_reset_box` function
-    of the C-library interface.
-
-    :param boxlo: new lower box boundaries
-    :type boxlo: list of 3 floating point numbers
-    :param boxhi: new upper box boundaries
-    :type boxhi: list of 3 floating point numbers
-    :param xy: xy tilt factor
-    :type xy: float
-    :param yz: yz tilt factor
-    :type yz: float
-    :param xz: xz tilt factor
-    :type xz: float
-    """
-    cboxlo = (3*c_double)(*boxlo)
-    cboxhi = (3*c_double)(*boxhi)
-    with ExceptionCheck(self):
-      self.lib.lammps_reset_box(self.lmp,cboxlo,cboxhi,xy,yz,xz)
-
-  # -------------------------------------------------------------------------
-
-  def get_thermo(self,name):
-    """Get current value of a thermo keyword
-
-    This is a wrapper around the :cpp:func:`lammps_get_thermo`
-    function of the C-library interface.
-
-    :param name: name of thermo keyword
-    :type name: string
-    :return: value of thermo keyword
-    :rtype: double or None
-    """
-    if name: name = name.encode()
-    else: return None
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_get_thermo(self.lmp,name)
-
-  # -------------------------------------------------------------------------
-
-  def extract_setting(self, name):
-    """Query LAMMPS about global settings that can be expressed as an integer.
-
-    This is a wrapper around the :cpp:func:`lammps_extract_setting`
-    function of the C-library interface.  Its documentation includes
-    a list of the supported keywords.
-
-    :param name: name of the setting
-    :type name:  string
-    :return: value of the setting
-    :rtype: int
-    """
-    if name: name = name.encode()
-    else: return None
-    return int(self.lib.lammps_extract_setting(self.lmp,name))
-
-  # -------------------------------------------------------------------------
-  # extract global info datatype
-
-  def extract_global_datatype(self, name):
-    """Retrieve global property datatype from LAMMPS
-
-    This is a wrapper around the :cpp:func:`lammps_extract_global_datatype`
-    function of the C-library interface. Its documentation includes a
-    list of the supported keywords.
-    This function returns ``None`` if the keyword is not
-    recognized. Otherwise it will return a positive integer value that
-    corresponds to one of the :ref:`data type <py_datatype_constants>`
-    constants define in the :py:mod:`lammps` module.
-
-    :param name: name of the property
-    :type name:  string
-    :return: data type of global property, see :ref:`py_datatype_constants`
-    :rtype: int
-    """
-    if name: name = name.encode()
-    else: return None
-    return self.lib.lammps_extract_global_datatype(self.lmp, name)
-
-  # -------------------------------------------------------------------------
-  # extract global info
-
-  def extract_global(self, name, dtype=LAMMPS_AUTODETECT):
-    """Query LAMMPS about global settings of different types.
-
-    This is a wrapper around the :cpp:func:`lammps_extract_global` function
-    of the C-library interface.  Since there are no pointers in Python, this
-    method will - unlike the C function - return the value or a list of
-    values.  The :cpp:func:`lammps_extract_global` documentation includes a
-    list of the supported keywords and their data types.
-    Since Python needs to know the data type to be able to interpret
-    the result, by default, this function will try to auto-detect the data type
-    by asking the library. You can also force a specific data type.  For that
-    purpose the :py:mod:`lammps` module contains :ref:`data type <py_datatype_constants>`
-    constants. This function returns ``None`` if either the keyword is not recognized,
-    or an invalid data type constant is used.
-
-    :param name: name of the property
-    :type name:  string
-    :param dtype: data type of the returned data (see :ref:`py_datatype_constants`)
-    :type dtype:  int, optional
-    :return: value of the property or list of values or None
-    :rtype: int, float, list, or NoneType
-    """
-
-    if dtype == LAMMPS_AUTODETECT:
-      dtype = self.extract_global_datatype(name)
-
-    # set length of vector for items that are not a scalar
-    vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3,
-                 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3 }
-    if name in vec_dict:
-      veclen = vec_dict[name]
-    elif name == 'respa_dt':
-      veclen = self.extract_global('respa_levels',LAMMPS_INT)
-    else:
-      veclen = 1
-
-    if name: name = name.encode()
-    else: return None
-
-    if dtype == LAMMPS_INT:
-      self.lib.lammps_extract_global.restype = POINTER(c_int32)
-      target_type = int
-    elif dtype == LAMMPS_INT64:
-      self.lib.lammps_extract_global.restype = POINTER(c_int64)
-      target_type = int
-    elif dtype == LAMMPS_DOUBLE:
-      self.lib.lammps_extract_global.restype = POINTER(c_double)
-      target_type = float
-    elif dtype == LAMMPS_STRING:
-      self.lib.lammps_extract_global.restype = c_char_p
-      target_type = str
-    else:
-      target_type = None
-
-    ptr = self.lib.lammps_extract_global(self.lmp, name)
-    if ptr:
-      if dtype == LAMMPS_STRING:
-        return ptr.decode('utf-8')
-      if veclen > 1:
-        result = []
-        for i in range(0,veclen):
-          result.append(target_type(ptr[i]))
-        return result
-      else: return target_type(ptr[0])
-    return None
-
-  # -------------------------------------------------------------------------
-  # extract per-atom info datatype
-
-  def extract_atom_datatype(self, name):
-    """Retrieve per-atom property datatype from LAMMPS
-
-    This is a wrapper around the :cpp:func:`lammps_extract_atom_datatype`
-    function of the C-library interface. Its documentation includes a
-    list of the supported keywords.
-    This function returns ``None`` if the keyword is not
-    recognized. Otherwise it will return an integer value that
-    corresponds to one of the :ref:`data type <py_datatype_constants>` constants
-    defined in the :py:mod:`lammps` module.
-
-    :param name: name of the property
-    :type name:  string
-    :return: data type of per-atom property (see :ref:`py_datatype_constants`)
-    :rtype: int
-    """
-    if name: name = name.encode()
-    else: return None
-    return self.lib.lammps_extract_atom_datatype(self.lmp, name)
-
-  # -------------------------------------------------------------------------
-  # extract per-atom info
-
-  def extract_atom(self, name, dtype=LAMMPS_AUTODETECT):
-    """Retrieve per-atom properties from LAMMPS
-
-    This is a wrapper around the :cpp:func:`lammps_extract_atom`
-    function of the C-library interface. Its documentation includes a
-    list of the supported keywords and their data types.
-    Since Python needs to know the data type to be able to interpret
-    the result, by default, this function will try to auto-detect the data type
-    by asking the library. You can also force a specific data type by setting ``dtype``
-    to one of the :ref:`data type <py_datatype_constants>` constants defined in the
-    :py:mod:`lammps` module.
-    This function returns ``None`` if either the keyword is not
-    recognized, or an invalid data type constant is used.
-
-    .. note::
-
-       While the returned arrays of per-atom data are dimensioned
-       for the range [0:nmax] - as is the underlying storage -
-       the data is usually only valid for the range of [0:nlocal],
-       unless the property of interest is also updated for ghost
-       atoms.  In some cases, this depends on a LAMMPS setting, see
-       for example :doc:`comm_modify vel yes <comm_modify>`.
-
-    :param name: name of the property
-    :type name:  string
-    :param dtype: data type of the returned data (see :ref:`py_datatype_constants`)
-    :type dtype:  int, optional
-    :return: requested data or ``None``
-    :rtype: ctypes.POINTER(ctypes.c_int32), ctypes.POINTER(ctypes.POINTER(ctypes.c_int32)),
-            ctypes.POINTER(ctypes.c_int64), ctypes.POINTER(ctypes.POINTER(ctypes.c_int64)),
-            ctypes.POINTER(ctypes.c_double), ctypes.POINTER(ctypes.POINTER(ctypes.c_double)),
-            or NoneType
-    """
-    if dtype == LAMMPS_AUTODETECT:
-      dtype = self.extract_atom_datatype(name)
-
-    if name: name = name.encode()
-    else: return None
-
-    if dtype == LAMMPS_INT:
-      self.lib.lammps_extract_atom.restype = POINTER(c_int32)
-    elif dtype == LAMMPS_INT_2D:
-      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int32))
-    elif dtype == LAMMPS_DOUBLE:
-      self.lib.lammps_extract_atom.restype = POINTER(c_double)
-    elif dtype == LAMMPS_DOUBLE_2D:
-      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_double))
-    elif dtype == LAMMPS_INT64:
-      self.lib.lammps_extract_atom.restype = POINTER(c_int64)
-    elif dtype == LAMMPS_INT64_2D:
-      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int64))
-    else: return None
-
-    ptr = self.lib.lammps_extract_atom(self.lmp, name)
-    if ptr: return ptr
-    else:   return None
-
-
-  # -------------------------------------------------------------------------
-
-  def extract_compute(self,cid,cstyle,ctype):
-    """Retrieve data from a LAMMPS compute
-
-    This is a wrapper around the :cpp:func:`lammps_extract_compute`
-    function of the C-library interface.
-    This function returns ``None`` if either the compute id is not
-    recognized, or an invalid combination of :ref:`cstyle <py_style_constants>`
-    and :ref:`ctype <py_type_constants>` constants is used. The
-    names and functionality of the constants are the same as for
-    the corresponding C-library function.  For requests to return
-    a scalar or a size, the value is returned, otherwise a pointer.
-
-    :param cid: compute ID
-    :type cid:  string
-    :param cstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
-    :type cstyle:  int
-    :param ctype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
-    :type ctype:  int
-    :return: requested data as scalar, pointer to 1d or 2d double array, or None
-    :rtype: c_double, ctypes.POINTER(c_double), ctypes.POINTER(ctypes.POINTER(c_double)), or NoneType
-    """
-    if cid: cid = cid.encode()
-    else: return None
-
-    if ctype == LMP_TYPE_SCALAR:
-      if cstyle == LMP_STYLE_GLOBAL:
-        self.lib.lammps_extract_compute.restype = POINTER(c_double)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-        return ptr[0]
-      elif cstyle == LMP_STYLE_ATOM:
-        return None
-      elif cstyle == LMP_STYLE_LOCAL:
-        self.lib.lammps_extract_compute.restype = POINTER(c_int)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-        return ptr[0]
-
-    elif ctype == LMP_TYPE_VECTOR:
-      self.lib.lammps_extract_compute.restype = POINTER(c_double)
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-      return ptr
-
-    elif ctype == LMP_TYPE_ARRAY:
-      self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double))
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-      return ptr
-
-    elif ctype == LMP_SIZE_COLS:
-      if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_ATOM or cstyle == LMP_STYLE_LOCAL:
-        self.lib.lammps_extract_compute.restype = POINTER(c_int)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-        return ptr[0]
-
-    elif ctype == LMP_SIZE_VECTOR or ctype == LMP_SIZE_ROWS:
-      if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_LOCAL:
-        self.lib.lammps_extract_compute.restype = POINTER(c_int)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
-        return ptr[0]
-
-    return None
-
-  # -------------------------------------------------------------------------
-  # extract fix info
-  # in case of global data, free memory for 1 double via lammps_free()
-  # double was allocated by library interface function
-
-  def extract_fix(self,fid,fstyle,ftype,nrow=0,ncol=0):
-    """Retrieve data from a LAMMPS fix
-
-    This is a wrapper around the :cpp:func:`lammps_extract_fix`
-    function of the C-library interface.
-    This function returns ``None`` if either the fix id is not
-    recognized, or an invalid combination of :ref:`fstyle <py_style_constants>`
-    and :ref:`ftype <py_type_constants>` constants is used. The
-    names and functionality of the constants are the same as for
-    the corresponding C-library function.  For requests to return
-    a scalar or a size, the value is returned, also when accessing
-    global vectors or arrays, otherwise a pointer.
-
-    :param fid: fix ID
-    :type fid:  string
-    :param fstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
-    :type fstyle:  int
-    :param ftype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
-    :type ftype:  int
-    :param nrow: index of global vector element or row index of global array element
-    :type nrow:  int
-    :param ncol: column index of global array element
-    :type ncol:  int
-    :return: requested data or None
-    :rtype: c_double, ctypes.POINTER(c_double), ctypes.POINTER(ctypes.POINTER(c_double)), or NoneType
-
-    """
-    if fid: fid = fid.encode()
-    else: return None
-
-    if fstyle == LMP_STYLE_GLOBAL:
-      if ftype in (LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
-        self.lib.lammps_extract_fix.restype = POINTER(c_double)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
-        result = ptr[0]
-        self.lib.lammps_free(ptr)
-        return result
-      elif ftype in (LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS):
-        self.lib.lammps_extract_fix.restype = POINTER(c_int)
-        with ExceptionCheck(self):
-          ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
-        return ptr[0]
-      else:
-        return None
-
-    elif fstyle == LMP_STYLE_ATOM:
-      if ftype == LMP_TYPE_VECTOR:
-        self.lib.lammps_extract_fix.restype = POINTER(c_double)
-      elif ftype == LMP_TYPE_ARRAY:
-        self.lib.lammps_extract_fix.restype = POINTER(POINTER(c_double))
-      elif ftype == LMP_SIZE_COLS:
-        self.lib.lammps_extract_fix.restype = POINTER(c_int)
-      else:
-        return None
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
-      if ftype == LMP_SIZE_COLS:
-        return ptr[0]
-      else:
-        return ptr
-
-    elif fstyle == LMP_STYLE_LOCAL:
-      if ftype == LMP_TYPE_VECTOR:
-        self.lib.lammps_extract_fix.restype = POINTER(c_double)
-      elif ftype == LMP_TYPE_ARRAY:
-        self.lib.lammps_extract_fix.restype = POINTER(POINTER(c_double))
-      elif ftype in (LMP_TYPE_SCALAR, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS):
-        self.lib.lammps_extract_fix.restype = POINTER(c_int)
-      else:
-        return None
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
-      if ftype in (LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
-        return ptr
-      else:
-        return ptr[0]
-    else:
-      return None
-
-  # -------------------------------------------------------------------------
-  # extract variable info
-  # free memory for 1 double or 1 vector of doubles via lammps_free()
-  # for vector, must copy nlocal returned values to local c_double vector
-  # memory was allocated by library interface function
-
-  def extract_variable(self, name, group=None, vartype=LMP_VAR_EQUAL):
-    """ Evaluate a LAMMPS variable and return its data
-
-    This function is a wrapper around the function
-    :cpp:func:`lammps_extract_variable` of the C-library interface,
-    evaluates variable name and returns a copy of the computed data.
-    The memory temporarily allocated by the C-interface is deleted
-    after the data is copied to a Python variable or list.
-    The variable must be either an equal-style (or equivalent)
-    variable or an atom-style variable. The variable type has to
-    provided as ``vartype`` parameter which may be one of two constants:
-    ``LMP_VAR_EQUAL`` or ``LMP_VAR_ATOM``; it defaults to
-    equal-style variables.
-    The group parameter is only used for atom-style variables and
-    defaults to the group "all" if set to ``None``, which is the default.
-
-    :param name: name of the variable to execute
-    :type name: string
-    :param group: name of group for atom-style variable
-    :type group: string, only for atom-style variables
-    :param vartype: type of variable, see :ref:`py_vartype_constants`
-    :type vartype: int
-    :return: the requested data
-    :rtype: c_double, (c_double), or NoneType
-    """
-    if name: name = name.encode()
-    else: return None
-    if group: group = group.encode()
-    if vartype == LMP_VAR_EQUAL:
-      self.lib.lammps_extract_variable.restype = POINTER(c_double)
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
-      if ptr: result = ptr[0]
-      else: return None
-      self.lib.lammps_free(ptr)
-      return result
-    elif vartype == LMP_VAR_ATOM:
-      nlocal = self.extract_global("nlocal")
-      result = (c_double*nlocal)()
-      self.lib.lammps_extract_variable.restype = POINTER(c_double)
-      with ExceptionCheck(self):
-        ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
-      if ptr:
-        for i in range(nlocal): result[i] = ptr[i]
-        self.lib.lammps_free(ptr)
-      else: return None
-      return result
-    return None
-
-  # -------------------------------------------------------------------------
-
-  def flush_buffers(self):
-    """Flush output buffers
-
-    This is a wrapper around the :cpp:func:`lammps_flush_buffers`
-    function of the C-library interface.
-    """
-    self.lib.lammps_flush_buffers(self.lmp)
-
-  # -------------------------------------------------------------------------
-
-  def set_variable(self,name,value):
-    """Set a new value for a LAMMPS string style variable
-
-    This is a wrapper around the :cpp:func:`lammps_set_variable`
-    function of the C-library interface.
-
-    :param name: name of the variable
-    :type name: string
-    :param value: new variable value
-    :type value: any. will be converted to a string
-    :return: either 0 on success or -1 on failure
-    :rtype: int
-    """
-    if name: name = name.encode()
-    else: return -1
-    if value: value = str(value).encode()
-    else: return -1
-    with ExceptionCheck(self):
-      return self.lib.lammps_set_variable(self.lmp,name,value)
-
-  # -------------------------------------------------------------------------
-
-  # return vector of atom properties gathered across procs
-  # 3 variants to match src/library.cpp
-  # name = atom property recognized by LAMMPS in atom->extract()
-  # dtype = 0 for integer values, 1 for double values
-  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
-  # returned data is a 1d vector - doc how it is ordered?
-  # NOTE: need to insure are converting to/from correct Python type
-  #   e.g. for Python list or NumPy or ctypes
-
-  def gather_atoms(self,name,dtype,count):
-    if name: name = name.encode()
-    natoms = self.get_natoms()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*natoms)*c_int)()
-        self.lib.lammps_gather_atoms(self.lmp,name,dtype,count,data)
-      elif dtype == 1:
-        data = ((count*natoms)*c_double)()
-        self.lib.lammps_gather_atoms(self.lmp,name,dtype,count,data)
-      else:
-        return None
-    return data
-
-  # -------------------------------------------------------------------------
-
-  def gather_atoms_concat(self,name,dtype,count):
-    if name: name = name.encode()
-    natoms = self.get_natoms()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*natoms)*c_int)()
-        self.lib.lammps_gather_atoms_concat(self.lmp,name,dtype,count,data)
-      elif dtype == 1:
-        data = ((count*natoms)*c_double)()
-        self.lib.lammps_gather_atoms_concat(self.lmp,name,dtype,count,data)
-      else:
-          return None
-    return data
-
-  def gather_atoms_subset(self,name,dtype,count,ndata,ids):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*ndata)*c_int)()
-        self.lib.lammps_gather_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
-      elif dtype == 1:
-        data = ((count*ndata)*c_double)()
-        self.lib.lammps_gather_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
-      else:
-        return None
-    return data
-
-  # -------------------------------------------------------------------------
-
-  # scatter vector of atom properties across procs
-  # 2 variants to match src/library.cpp
-  # name = atom property recognized by LAMMPS in atom->extract()
-  # type = 0 for integer values, 1 for double values
-  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
-  # assume data is of correct type and length, as created by gather_atoms()
-  # NOTE: need to insure are converting to/from correct Python type
-  #   e.g. for Python list or NumPy or ctypes
-
-  def scatter_atoms(self,name,dtype,count,data):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      self.lib.lammps_scatter_atoms(self.lmp,name,dtype,count,data)
-
-  # -------------------------------------------------------------------------
-
-  def scatter_atoms_subset(self,name,dtype,count,ndata,ids,data):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      self.lib.lammps_scatter_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
-
-
-  # -------------------------------------------------------------------------
-
-  def gather_bonds(self):
-    """Retrieve global list of bonds
-
-    This is a wrapper around the :cpp:func:`lammps_gather_bonds`
-    function of the C-library interface.
-
-    This function returns a tuple with the number of bonds and a
-    flat list of ctypes integer values with the bond type, bond atom1,
-    bond atom2 for each bond.
-
-    .. versionadded:: 28Jul2021
-
-    :return: a tuple with the number of bonds and a list of c_int or c_long
-    :rtype: (int, 3*nbonds*c_tagint)
-    """
-    nbonds = self.extract_global("nbonds")
-    with ExceptionCheck(self):
-        data = ((3*nbonds)*self.c_tagint)()
-        self.lib.lammps_gather_bonds(self.lmp,data)
-        return nbonds,data
-
-  # -------------------------------------------------------------------------
-
-  # return vector of atom/compute/fix properties gathered across procs
-  # 3 variants to match src/library.cpp
-  # name = atom property recognized by LAMMPS in atom->extract()
-  # type = 0 for integer values, 1 for double values
-  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
-  # returned data is a 1d vector - doc how it is ordered?
-  # NOTE: need to insure are converting to/from correct Python type
-  #   e.g. for Python list or NumPy or ctypes
-  def gather(self,name,dtype,count):
-    if name: name = name.encode()
-    natoms = self.get_natoms()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*natoms)*c_int)()
-        self.lib.lammps_gather(self.lmp,name,dtype,count,data)
-      elif dtype == 1:
-        data = ((count*natoms)*c_double)()
-        self.lib.lammps_gather(self.lmp,name,dtype,count,data)
-      else:
-        return None
-    return data
-
-  def gather_concat(self,name,dtype,count):
-    if name: name = name.encode()
-    natoms = self.get_natoms()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*natoms)*c_int)()
-        self.lib.lammps_gather_concat(self.lmp,name,dtype,count,data)
-      elif dtype == 1:
-        data = ((count*natoms)*c_double)()
-        self.lib.lammps_gather_concat(self.lmp,name,dtype,count,data)
-      else:
-        return None
-    return data
-
-  def gather_subset(self,name,dtype,count,ndata,ids):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      if dtype == 0:
-        data = ((count*ndata)*c_int)()
-        self.lib.lammps_gather_subset(self.lmp,name,dtype,count,ndata,ids,data)
-      elif dtype == 1:
-        data = ((count*ndata)*c_double)()
-        self.lib.lammps_gather_subset(self.lmp,name,dtype,count,ndata,ids,data)
-      else:
-        return None
-    return data
-
-  # scatter vector of atom/compute/fix properties across procs
-  # 2 variants to match src/library.cpp
-  # name = atom property recognized by LAMMPS in atom->extract()
-  # type = 0 for integer values, 1 for double values
-  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
-  # assume data is of correct type and length, as created by gather_atoms()
-  # NOTE: need to insure are converting to/from correct Python type
-  #   e.g. for Python list or NumPy or ctypes
-
-  def scatter(self,name,dtype,count,data):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      self.lib.lammps_scatter(self.lmp,name,dtype,count,data)
-
-  def scatter_subset(self,name,dtype,count,ndata,ids,data):
-    if name: name = name.encode()
-    with ExceptionCheck(self):
-      self.lib.lammps_scatter_subset(self.lmp,name,dtype,count,ndata,ids,data)
-
-   # -------------------------------------------------------------------------
-
-  def encode_image_flags(self,ix,iy,iz):
-    """ convert 3 integers with image flags for x-, y-, and z-direction
-    into a single integer like it is used internally in LAMMPS
-
-    This method is a wrapper around the :cpp:func:`lammps_encode_image_flags`
-    function of library interface.
-
-    :param ix: x-direction image flag
-    :type  ix: int
-    :param iy: y-direction image flag
-    :type  iy: int
-    :param iz: z-direction image flag
-    :type  iz: int
-    :return: encoded image flags
-    :rtype: lammps.c_imageint
-    """
-    return self.lib.lammps_encode_image_flags(ix,iy,iz)
-
-  # -------------------------------------------------------------------------
-
-  def decode_image_flags(self,image):
-    """ Convert encoded image flag integer into list of three regular integers.
-
-    This method is a wrapper around the :cpp:func:`lammps_decode_image_flags`
-    function of library interface.
-
-    :param image: encoded image flags
-    :type image:  lammps.c_imageint
-    :return: list of three image flags in x-, y-, and z- direction
-    :rtype: list of 3 int
-    """
-
-    flags = (c_int*3)()
-    self.lib.lammps_decode_image_flags(image,byref(flags))
-
-    return [int(i) for i in flags]
-
-  # -------------------------------------------------------------------------
-
-  # create N atoms on all procs
-  # N = global number of atoms
-  # id = ID of each atom (optional, can be None)
-  # type = type of each atom (1 to Ntypes) (required)
-  # x = coords of each atom as (N,3) array (required)
-  # v = velocity of each atom as (N,3) array (optional, can be None)
-  # NOTE: how could we insure are passing correct type to LAMMPS
-  #   e.g. for Python list or NumPy, etc
-  #   ditto for gather_atoms() above
-
-  def create_atoms(self,n,id,type,x,v=None,image=None,shrinkexceed=False):
-    """
-    Create N atoms from list of coordinates and properties
-
-    This function is a wrapper around the :cpp:func:`lammps_create_atoms`
-    function of the C-library interface, and the behavior is similar except
-    that the *v*, *image*, and *shrinkexceed* arguments are optional and
-    default to *None*, *None*, and *False*, respectively. With *None* being
-    equivalent to a ``NULL`` pointer in C.
-
-    The lists of coordinates, types, atom IDs, velocities, image flags can
-    be provided in any format that may be converted into the required
-    internal data types.  Also the list may contain more than *N* entries,
-    but not fewer.  In the latter case, the function will return without
-    attempting to create atoms.  You may use the :py:func:`encode_image_flags
-    <lammps.encode_image_flags>` method to properly combine three integers
-    with image flags into a single integer.
-
-    :param n: number of atoms for which data is provided
-    :type n: int
-    :param id: list of atom IDs with at least n elements or None
-    :type id: list of lammps.tagint
-    :param type: list of atom types
-    :type type: list of int
-    :param x: list of coordinates for x-, y-, and z (flat list of 3n entries)
-    :type x: list of float
-    :param v: list of velocities for x-, y-, and z (flat list of 3n entries) or None (optional)
-    :type v: list of float
-    :param image: list of encoded image flags (optional)
-    :type image: list of lammps.imageint
-    :param shrinkexceed: whether to expand shrink-wrap boundaries if atoms are outside the box (optional)
-    :type shrinkexceed: bool
-    :return: number of atoms created. 0 if insufficient or invalid data
-    :rtype: int
-    """
-    if id is not None:
-      id_lmp = (self.c_tagint*n)()
-      try:
-        id_lmp[:] = id[0:n]
-      except ValueError:
-        return 0
-    else:
-      id_lmp = None
-
-    type_lmp = (c_int*n)()
-    try:
-      type_lmp[:] = type[0:n]
-    except ValueError:
-      return 0
-
-    three_n = 3*n
-    x_lmp = (c_double*three_n)()
-    try:
-      x_lmp[:] = x[0:three_n]
-    except ValueError:
-      return 0
-
-    if v is not None:
-      v_lmp = (c_double*(three_n))()
-      try:
-        v_lmp[:] = v[0:three_n]
-      except ValueError:
-        return 0
-    else:
-      v_lmp = None
-
-    if image is not None:
-      img_lmp = (self.c_imageint*n)()
-      try:
-        img_lmp[:] = image[0:n]
-      except ValueError:
-        return 0
-    else:
-      img_lmp = None
-
-    if shrinkexceed:
-      se_lmp = 1
-    else:
-      se_lmp = 0
-
-    self.lib.lammps_create_atoms.argtypes = [c_void_p, c_int, POINTER(self.c_tagint*n),
-                                     POINTER(c_int*n), POINTER(c_double*three_n),
-                                     POINTER(c_double*three_n),
-                                     POINTER(self.c_imageint*n), c_int]
-    with ExceptionCheck(self):
-      return self.lib.lammps_create_atoms(self.lmp, n, id_lmp, type_lmp, x_lmp, v_lmp, img_lmp, se_lmp)
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_mpi_support(self):
-    """ Report whether the LAMMPS shared library was compiled with a
-    real MPI library or in serial.
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_mpi_support`
-    function of the library interface.
-
-    :return: False when compiled with MPI STUBS, otherwise True
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_mpi_support() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def is_running(self):
-    """ Report whether being called from a function during a run or a minimization
-
-    Various LAMMPS commands must not be called during an ongoing
-    run or minimization.  This property allows to check for that.
-    This is a wrapper around the :cpp:func:`lammps_is_running`
-    function of the library interface.
-
-    .. versionadded:: 9Oct2020
-
-    :return: True when called during a run otherwise false
-    :rtype: bool
-    """
-    return self.lib.lammps_is_running(self.lmp) == 1
-
-  # -------------------------------------------------------------------------
-
-  def force_timeout(self):
-    """ Trigger an immediate timeout, i.e. a "soft stop" of a run.
-
-    This function allows to cleanly stop an ongoing run or minimization
-    at the next loop iteration.
-    This is a wrapper around the :cpp:func:`lammps_force_timeout`
-    function of the library interface.
-
-    .. versionadded:: 9Oct2020
-    """
-    self.lib.lammps_force_timeout(self.lmp)
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_exceptions(self):
-    """ Report whether the LAMMPS shared library was compiled with C++
-    exceptions handling enabled
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_exceptions`
-    function of the library interface.
-
-    :return: state of C++ exception support
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_exceptions() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_gzip_support(self):
-    """ Report whether the LAMMPS shared library was compiled with support
-    for reading and writing compressed files through ``gzip``.
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_gzip_support`
-    function of the library interface.
-
-    :return: state of gzip support
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_gzip_support() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_png_support(self):
-    """ Report whether the LAMMPS shared library was compiled with support
-    for writing images in PNG format.
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_png_support`
-    function of the library interface.
-
-    :return: state of PNG support
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_png_support() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_jpeg_support(self):
-    """ Report whether the LAMMPS shared library was compiled with support
-    for writing images in JPEG format.
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_jpeg_support`
-    function of the library interface.
-
-    :return: state of JPEG support
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_jpeg_support() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_ffmpeg_support(self):
-    """ State of support for writing movies with ``ffmpeg`` in the LAMMPS shared library
-
-    This is a wrapper around the :cpp:func:`lammps_config_has_ffmpeg_support`
-    function of the library interface.
-
-    :return: state of ffmpeg support
-    :rtype: bool
-    """
-    return self.lib.lammps_config_has_ffmpeg_support() != 0
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def accelerator_config(self):
-    """ Return table with available accelerator configuration settings.
-
-    This is a wrapper around the :cpp:func:`lammps_config_accelerator`
-    function of the library interface which loops over all known packages
-    and categories and returns enabled features as a nested dictionary
-    with all enabled settings as list of strings.
-
-    :return: nested dictionary with all known enabled settings as list of strings
-    :rtype: dictionary
-    """
-
-    result = {}
-    for p in ['GPU', 'KOKKOS', 'INTEL', 'OPENMP']:
-      result[p] = {}
-      c = 'api'
-      result[p][c] = []
-      for s in ['cuda', 'hip', 'phi', 'pthreads', 'opencl', 'openmp', 'serial']:
-        if self.lib.lammps_config_accelerator(p.encode(),c.encode(),s.encode()):
-          result[p][c].append(s)
-      c = 'precision'
-      result[p][c] = []
-      for s in ['double', 'mixed', 'single']:
-        if self.lib.lammps_config_accelerator(p.encode(),c.encode(),s.encode()):
-          result[p][c].append(s)
-    return result
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def has_gpu_device(self):
-    """ Availability of GPU package compatible device
-
-    This is a wrapper around the :cpp:func:`lammps_has_gpu_device`
-    function of the C library interface.
-
-    :return: True if a GPU package compatible device is present, otherwise False
-    :rtype: bool
-    """
-    return self.lib.lammps_has_gpu_device() != 0
-
-  # -------------------------------------------------------------------------
-
-  def get_gpu_device_info(self):
-    """Return a string with detailed information about any devices that are
-    usable by the GPU package.
-
-    This is a wrapper around the :cpp:func:`lammps_get_gpu_device_info` 
-    function of the C-library interface. 
-
-    :return: GPU device info string
-    :rtype:  string
-    """
-
-    sb = create_string_buffer(8192)
-    self.lib.lammps_get_gpu_device_info(sb,8192)
-    return sb.value.decode()
-
-  # -------------------------------------------------------------------------
-
-  @property
-  def installed_packages(self):
-    """ List of the names of enabled packages in the LAMMPS shared library
-
-    This is a wrapper around the functions :cpp:func:`lammps_config_package_count`
-    and :cpp:func`lammps_config_package_name` of the library interface.
-
-    :return
-    """
-    if self._installed_packages is None:
-      self._installed_packages = []
-      npackages = self.lib.lammps_config_package_count()
-      sb = create_string_buffer(100)
-      for idx in range(npackages):
-        self.lib.lammps_config_package_name(idx, sb, 100)
-        self._installed_packages.append(sb.value.decode())
-    return self._installed_packages
-
-  # -------------------------------------------------------------------------
-
-  def has_style(self, category, name):
-    """Returns whether a given style name is available in a given category
-
-    This is a wrapper around the function :cpp:func:`lammps_has_style`
-    of the library interface.
-
-    :param category: name of category
-    :type  category: string
-    :param name: name of the style
-    :type  name: string
-
-    :return: true if style is available in given category
-    :rtype:  bool
-    """
-    return self.lib.lammps_has_style(self.lmp, category.encode(), name.encode()) != 0
-
-  # -------------------------------------------------------------------------
-
-  def available_styles(self, category):
-    """Returns a list of styles available for a given category
-
-    This is a wrapper around the functions :cpp:func:`lammps_style_count()`
-    and :cpp:func:`lammps_style_name()` of the library interface.
-
-    :param category: name of category
-    :type  category: string
-
-    :return: list of style names in given category
-    :rtype:  list
-    """
-    if self._available_styles is None:
-      self._available_styles = {}
-
-    if category not in self._available_styles:
-      self._available_styles[category] = []
-      with ExceptionCheck(self):
-        nstyles = self.lib.lammps_style_count(self.lmp, category.encode())
-      sb = create_string_buffer(100)
-      for idx in range(nstyles):
-        with ExceptionCheck(self):
-          self.lib.lammps_style_name(self.lmp, category.encode(), idx, sb, 100)
-        self._available_styles[category].append(sb.value.decode())
-    return self._available_styles[category]
-
-  # -------------------------------------------------------------------------
-
-  def has_id(self, category, name):
-    """Returns whether a given ID name is available in a given category
-
-    This is a wrapper around the function :cpp:func:`lammps_has_id`
-    of the library interface.
-
-    .. versionadded:: 9Oct2020
-
-    :param category: name of category
-    :type  category: string
-    :param name: name of the ID
-    :type  name: string
-
-    :return: true if ID is available in given category
-    :rtype:  bool
-    """
-    return self.lib.lammps_has_id(self.lmp, category.encode(), name.encode()) != 0
-
-  # -------------------------------------------------------------------------
-
-  def available_ids(self, category):
-    """Returns a list of IDs available for a given category
-
-    This is a wrapper around the functions :cpp:func:`lammps_id_count()`
-    and :cpp:func:`lammps_id_name()` of the library interface.
-
-    .. versionadded:: 9Oct2020
-
-    :param category: name of category
-    :type  category: string
-
-    :return: list of id names in given category
-    :rtype:  list
-    """
-
-    categories = ['compute','dump','fix','group','molecule','region','variable']
-    available_ids = []
-    if category in categories:
-      num = self.lib.lammps_id_count(self.lmp, category.encode())
-      sb = create_string_buffer(100)
-      for idx in range(num):
-        self.lib.lammps_id_name(self.lmp, category.encode(), idx, sb, 100)
-        available_ids.append(sb.value.decode())
-    return available_ids
-
-  # -------------------------------------------------------------------------
-
-  def available_plugins(self, category):
-    """Returns a list of plugins available for a given category
-
-    This is a wrapper around the functions :cpp:func:`lammps_plugin_count()`
-    and :cpp:func:`lammps_plugin_name()` of the library interface.
-
-    .. versionadded:: 10Mar2021
-
-    :return: list of style/name pairs of loaded plugins
-    :rtype:  list
-    """
-
-    available_plugins = []
-    num = self.lib.lammps_plugin_count(self.lmp)
-    sty = create_string_buffer(100)
-    nam = create_string_buffer(100)
-    for idx in range(num):
-      self.lib.lammps_plugin_name(idx, sty, nam, 100)
-      available_plugins.append([sty.value.decode(), nam.value.decode()])
-    return available_plugins
-
-  # -------------------------------------------------------------------------
-
-  def set_fix_external_callback(self, fix_id, callback, caller=None):
-    """Set the callback function for a fix external instance with a given fix ID.
-
-    Optionally also set a reference to the calling object.
-
-    This is a wrapper around the :cpp:func:`lammps_set_fix_external_callback` function
-    of the C-library interface.  However this is set up to call a Python function with
-    the following arguments.
-
-    .. code-block: python
-
-       def func(object, ntimestep, nlocal, tag, x, f):
-
-    - object is the value of the "caller" argument
-    - ntimestep is the current timestep
-    - nlocal is the number of local atoms on the current MPI process
-    - tag is a 1d NumPy array of integers representing the atom IDs of the local atoms
-    - x is a 2d NumPy array of doubles of the coordinates of the local atoms
-    - f is a 2d NumPy array of doubles of the forces on the local atoms that will be added
-
-    .. versionchanged:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param callback: Python function that will be called from fix external
-    :type: function
-    :param caller: reference to some object passed to the callback function
-    :type: object, optional
-    """
-    import numpy as np
-
-    def callback_wrapper(caller, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr):
-      tag = self.numpy.iarray(self.c_tagint, tag_ptr, nlocal, 1)
-      x   = self.numpy.darray(x_ptr, nlocal, 3)
-      f   = self.numpy.darray(fext_ptr, nlocal, 3)
-      callback(caller, ntimestep, nlocal, tag, x, f)
-
-    cFunc   = self.FIX_EXTERNAL_CALLBACK_FUNC(callback_wrapper)
-    cCaller = caller
-
-    self.callback[fix_id] = { 'function': cFunc, 'caller': caller }
-    with ExceptionCheck(self):
-      self.lib.lammps_set_fix_external_callback(self.lmp, fix_id.encode(), cFunc, cCaller)
-
-  # -------------------------------------------------------------------------
-
-  def fix_external_get_force(self, fix_id):
-    """Get access to the array with per-atom forces of a fix external instance with a given fix ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_get_force` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :return: requested data
-    :rtype: ctypes.POINTER(ctypes.POINTER(ctypes.double))
-    """
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_get_force(self.lmp, fix_id.encode())
-
-  # -------------------------------------------------------------------------
-
-  def fix_external_set_energy_global(self, fix_id, eng):
-    """Set the global energy contribution for a fix external instance with the given ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_global` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param eng:     potential energy value to be added by fix external
-    :type: float
-    """
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_energy_global(self.lmp, fix_id.encode(), eng)
-
-  # -------------------------------------------------------------------------
-
-  def fix_external_set_virial_global(self, fix_id, virial):
-    """Set the global virial contribution for a fix external instance with the given ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_global` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param eng:     list of 6 floating point numbers with the virial to be added by fix external
-    :type: float
-    """
-
-    cvirial = (6*c_double)(*virial)
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_virial_global(self.lmp, fix_id.encode(), cvirial)
-
-  # -------------------------------------------------------------------------
-
-  def fix_external_set_energy_peratom(self, fix_id, eatom):
-    """Set the per-atom energy contribution for a fix external instance with the given ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_peratom` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param eatom:   list of potential energy values for local atoms to be added by fix external
-    :type: float
-    """
-
-    nlocal = self.extract_setting('nlocal')
-    if len(eatom) < nlocal:
-      raise Exception('per-atom energy list length must be at least nlocal')
-    ceatom = (nlocal*c_double)(*eatom)
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_energy_peratom(self.lmp, fix_id.encode(), ceatom)
-
-  # -------------------------------------------------------------------------
-
-  def fix_external_set_virial_peratom(self, fix_id, vatom):
-    """Set the per-atom virial contribution for a fix external instance with the given ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_peratom` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param vatom:     list of natoms lists with 6 floating point numbers to be added by fix external
-    :type: float
-    """
-
-    # copy virial data to C compatible buffer
-    nlocal = self.extract_setting('nlocal')
-    if len(vatom) < nlocal:
-      raise Exception('per-atom virial first dimension must be at least nlocal')
-    if len(vatom[0]) != 6:
-      raise Exception('per-atom virial second dimension must be 6')
-    vbuf = (c_double * 6)
-    vptr = POINTER(c_double)
-    c_virial = (vptr * nlocal)()
-    for i in range(nlocal):
-        c_virial[i] = vbuf()
-        for j in range(6):
-          c_virial[i][j] = vatom[i][j]
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_virial_peratom(self.lmp, fix_id.encode(), c_virial)
-
-  # -------------------------------------------------------------------------
-  def fix_external_set_vector_length(self, fix_id, length):
-    """Set the vector length for a global vector stored with fix external for analysis
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector_length` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param length:  length of the global vector
-    :type: int
-    """
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_vector_length(self.lmp, fix_id.encode(), length)
-
-  # -------------------------------------------------------------------------
-  def fix_external_set_vector(self, fix_id, idx, val):
-    """Store a global vector value for a fix external instance with the given ID.
-
-    This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector` function
-    of the C-library interface.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param idx:     1-based index of the value in the global vector
-    :type: int
-    :param val:     value to be stored in the global vector
-    :type: float
-    """
-
-    with ExceptionCheck(self):
-      return self.lib.lammps_fix_external_set_vector(self.lmp, fix_id.encode(), idx, val)
-
-  # -------------------------------------------------------------------------
-
-  def get_neighlist(self, idx):
-    """Returns an instance of :class:`NeighList` which wraps access to the neighbor list with the given index
-
-    See :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist()>` if you want to use
-    NumPy arrays instead of ``c_int`` pointers.
-
-    :param idx: index of neighbor list
-    :type  idx: int
-    :return: an instance of :class:`NeighList` wrapping access to neighbor list data
-    :rtype:  NeighList
-    """
-    if idx < 0:
-        return None
-    return NeighList(self, idx)
-
-  # -------------------------------------------------------------------------
-
-  def get_neighlist_size(self, idx):
-    """Return the number of elements in neighbor list with the given index
-
-    :param idx: neighbor list index
-    :type  idx: int
-    :return: number of elements in neighbor list with index idx
-    :rtype:  int
-     """
-    return self.lib.lammps_neighlist_num_elements(self.lmp, idx)
-
-  # -------------------------------------------------------------------------
-
-  def get_neighlist_element_neighbors(self, idx, element):
-    """Return data of neighbor list entry
-
-    :param element: neighbor list index
-    :type  element: int
-    :param element: neighbor list element index
-    :type  element: int
-    :return: tuple with atom local index, number of neighbors and array of neighbor local atom indices
-    :rtype:  (int, int, POINTER(c_int))
-    """
-    c_iatom = c_int()
-    c_numneigh = c_int()
-    c_neighbors = POINTER(c_int)()
-    self.lib.lammps_neighlist_element_neighbors(self.lmp, idx, element, byref(c_iatom), byref(c_numneigh), byref(c_neighbors))
-    return c_iatom.value, c_numneigh.value, c_neighbors
-
-  # -------------------------------------------------------------------------
-
-  def find_pair_neighlist(self, style, exact=True, nsub=0, reqid=0):
-    """Find neighbor list index of pair style neighbor list
-
-    Search for a neighbor list requested by a pair style instance that
-    matches "style".  If exact is True, the pair style name must match
-    exactly. If exact is False, the pair style name is matched against
-    "style" as regular expression or sub-string. If the pair style is a
-    hybrid pair style, the style is instead matched against the hybrid
-    sub-styles. If the same pair style is used as sub-style multiple
-    types, you must set nsub to a value n > 0 which indicates the nth
-    instance of that sub-style to be used (same as for the pair_coeff
-    command). The default value of 0 will fail to match in that case.
-
-    Once the pair style instance has been identified, it may have
-    requested multiple neighbor lists. Those are uniquely identified by
-    a request ID > 0 as set by the pair style. Otherwise the request
-    ID is 0.
-
-    :param style: name of pair style that should be searched for
-    :type  style: string
-    :param exact: controls whether style should match exactly or only must be contained in pair style name, defaults to True
-    :type  exact: bool, optional
-    :param nsub:  match nsub-th hybrid sub-style, defaults to 0
-    :type  nsub:  int, optional
-    :param reqid: list request id, > 0 in case there are more than one, defaults to 0
-    :type  reqid:   int, optional
-    :return: neighbor list index if found, otherwise -1
-    :rtype:  int
-
-    """
-    style = style.encode()
-    exact = int(exact)
-    idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, exact, nsub, reqid)
-    return idx
-
-  # -------------------------------------------------------------------------
-
-  def find_fix_neighlist(self, fixid, reqid=0):
-    """Find neighbor list index of fix neighbor list
-
-    The fix instance requesting the neighbor list is uniquely identified
-    by the fix ID.  In case the fix has requested multiple neighbor
-    lists, those are uniquely identified by a request ID > 0 as set by
-    the fix.  Otherwise the request ID is 0 (the default).
-
-    :param fixid: name of fix
-    :type  fixid: string
-    :param reqid:   id of neighbor list request, in case there are more than one request, defaults to 0
-    :type  reqid:   int, optional
-    :return: neighbor list index if found, otherwise -1
-    :rtype:  int
-
-    """
-    fixid = fixid.encode()
-    idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, reqid)
-    return idx
-
-  # -------------------------------------------------------------------------
-
-  def find_compute_neighlist(self, computeid, reqid=0):
-    """Find neighbor list index of compute neighbor list
-
-    The compute instance requesting the neighbor list is uniquely
-    identified by the compute ID.  In case the compute has requested
-    multiple neighbor lists, those are uniquely identified by a request
-    ID > 0 as set by the compute.  Otherwise the request ID is 0 (the
-    default).
-
-    :param computeid: name of compute
-    :type  computeid: string
-    :param reqid:   index of neighbor list request, in case there are more than one request, defaults to 0
-    :type  reqid:   int, optional
-    :return: neighbor list index if found, otherwise -1
-    :rtype:  int
-
-    """
-    computeid = computeid.encode()
-    idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, reqid)
-    return idx
diff --git a/python/lammps/data.py b/python/lammps/data.py
deleted file mode 100644
index 731a8c514a..0000000000
--- a/python/lammps/data.py
+++ /dev/null
@@ -1,92 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-################################################################################
-# LAMMPS data structures
-# Written by Richard Berger <richard.berger@temple.edu>
-################################################################################
-
-class NeighList(object):
-    """This is a wrapper class that exposes the contents of a neighbor list.
-
-    It can be used like a regular Python list. Each element is a tuple of:
-
-    * the atom local index
-    * its number of neighbors
-    * and a pointer to an c_int array containing local atom indices of its
-      neighbors
-
-    Internally it uses the lower-level LAMMPS C-library interface.
-
-    :param lmp: reference to instance of :py:class:`lammps`
-    :type  lmp: lammps
-    :param idx: neighbor list index
-    :type  idx: int
-    """
-    def __init__(self, lmp, idx):
-        self.lmp = lmp
-        self.idx = idx
-
-    def __str__(self):
-        return "Neighbor List ({} atoms)".format(self.size)
-
-    def __repr__(self):
-        return self.__str__()
-
-    @property
-    def size(self):
-        """
-        :return: number of elements in neighbor list
-        """
-        return self.lmp.get_neighlist_size(self.idx)
-
-    def get(self, element):
-        """
-        Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list
-
-        :return: tuple with atom local index, number of neighbors and ctypes pointer to neighbor's local atom indices
-        :rtype:  (int, int, ctypes.POINTER(c_int))
-        """
-        iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element)
-        return iatom, numneigh, neighbors
-
-    # the methods below implement the iterator interface, so NeighList can be used like a regular Python list
-
-    def __getitem__(self, element):
-        return self.get(element)
-
-    def __len__(self):
-        return self.size
-
-    def __iter__(self):
-        inum = self.size
-
-        for ii in range(inum):
-            yield self.get(ii)
-
-    def find(self, iatom):
-        """
-        Find the neighbor list for a specific (local) atom iatom.
-        If there is no list for iatom, (-1, None) is returned.
-
-        :return: tuple with number of neighbors and ctypes pointer to neighbor's local atom indices
-        :rtype:  (int, ctypes.POINTER(c_int))
-        """
-
-        inum = self.size
-        for ii in range(inum):
-            idx, numneigh, neighbors = self.get(ii)
-            if idx == iatom:
-                return numneigh, neighbors
-
-        return -1, None
diff --git a/python/lammps/formats.py b/python/lammps/formats.py
deleted file mode 100644
index b7c267466f..0000000000
--- a/python/lammps/formats.py
+++ /dev/null
@@ -1,227 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-################################################################################
-# LAMMPS output formats
-# Written by Richard Berger <richard.berger@temple.edu>
-# and Axel Kohlmeyer <akohlmey@gmail.com>
-################################################################################
-
-import re
-
-has_yaml = False
-try:
-  import yaml
-  has_yaml = True
-  try:
-    from yaml import CSafeLoader as Loader
-  except ImportError:
-    from yaml import SafeLoader as Loader
-except ImportError:
-  # ignore here, raise an exception when trying to parse yaml instead
-  pass
-
-class LogFile:
-  """Reads LAMMPS log files and extracts the thermo information
-
-  It supports the line, multi, and yaml thermo output styles.
-
-  :param filename: path to log file
-  :type  filename: str
-
-  :ivar runs: List of LAMMPS runs in log file. Each run is a dictionary with
-              thermo fields as keys, storing the values over time
-  :ivar errors: List of error lines in log file
-  """
-
-  STYLE_DEFAULT = 0
-  STYLE_MULTI   = 1
-  STYLE_YAML    = 2
-
-  def __init__(self, filename):
-    alpha = re.compile(r'[a-df-zA-DF-Z]') # except e or E for floating-point numbers
-    kvpairs = re.compile(r'([a-zA-Z_0-9]+)\s+=\s*([0-9\.eE\-]+)')
-    style = LogFile.STYLE_DEFAULT
-    yamllog = ""
-    self.runs = []
-    self.errors = []
-    with open(filename, 'rt') as f:
-        in_thermo = False
-        in_data_section = False
-        for line in f:
-            if "ERROR" in line or "exited on signal" in line:
-                self.errors.append(line)
-
-            elif re.match(r'^ *Step ', line):
-                in_thermo = True
-                in_data_section = True
-                keys = line.split()
-                current_run = {}
-                for k in keys:
-                    current_run[k] = []
-
-            elif re.match(r'^(keywords:.*$|data:$|---$|  - \[.*\]$)', line):
-                if not has_yaml:
-                  raise Exception('Cannot process YAML format logs without the PyYAML Python module')
-                style = LogFile.STYLE_YAML
-                yamllog += line;
-                current_run = {}
-
-            elif re.match(r'^\.\.\.$', line):
-                thermo = yaml.load(yamllog, Loader=Loader)
-                for k in thermo['keywords']:
-                    current_run[k] = []
-                for step in thermo['data']:
-                    icol = 0
-                    for k in thermo['keywords']:
-                        current_run[k].append(step[icol])
-                        icol += 1
-                self.runs.append(current_run)
-                yamllog = ""
-
-            elif re.match(r'^------* Step ', line):
-                if not in_thermo:
-                   current_run = {'Step': [], 'CPU': []}
-                in_thermo = True
-                in_data_section = True
-                style = LogFile.STYLE_MULTI
-                str_step, str_cpu = line.strip('-\n').split('-----')
-                step = float(str_step.split()[1])
-                cpu  = float(str_cpu.split('=')[1].split()[0])
-                current_run["Step"].append(step)
-                current_run["CPU"].append(cpu)
-
-            elif line.startswith('Loop time of'):
-                in_thermo = False
-                if style != LogFile.STYLE_YAML:
-                    self.runs.append(current_run)
-
-            elif in_thermo and in_data_section:
-                if style == LogFile.STYLE_DEFAULT:
-                    if alpha.search(line):
-                        continue
-                    for k, v in zip(keys, map(float, line.split())):
-                        current_run[k].append(v)
-
-                elif style == LogFile.STYLE_MULTI:
-                    if '=' not in line:
-                        in_data_section = False
-                        continue
-                    for k,v in kvpairs.findall(line):
-                        if k not in current_run:
-                            current_run[k] = [float(v)]
-                        else:
-                            current_run[k].append(float(v))
-
-class AvgChunkFile:
-  """Reads files generated by fix ave/chunk
-
-  :param filename: path to ave/chunk file
-  :type  filename: str
-
-  :ivar timesteps: List of timesteps stored in file
-  :ivar total_count: total count over time
-  :ivar chunks: List of chunks. Each chunk is a dictionary containing its ID, the coordinates, and the averaged quantities
-  """
-  def __init__(self, filename):
-    with open(filename, 'rt') as f:
-      timestep = None
-      chunks_read = 0
-
-      self.timesteps = []
-      self.total_count = []
-      self.chunks = []
-
-      for lineno, line in enumerate(f):
-        if lineno == 0:
-          if not line.startswith("# Chunk-averaged data for fix"):
-            raise Exception("Chunk data reader only supports default avg/chunk headers!")
-          parts = line.split()
-          self.fix_name = parts[5]
-          self.group_name = parts[8]
-          continue
-        elif lineno == 1:
-          if not line.startswith("# Timestep Number-of-chunks Total-count"):
-            raise Exception("Chunk data reader only supports default avg/chunk headers!")
-          continue
-        elif lineno == 2:
-          if not line.startswith("#"):
-            raise Exception("Chunk data reader only supports default avg/chunk headers!")
-          columns = line.split()[1:]
-          ndim = line.count("Coord")
-          compress = 'OrigID' in line
-          if ndim > 0:
-            coord_start = columns.index("Coord1")
-            coord_end   = columns.index("Coord%d" % ndim)
-            ncount_start = coord_end + 1
-            data_start = ncount_start + 1
-          else:
-            coord_start = None
-            coord_end = None
-            ncount_start = 2
-            data_start = 3
-          continue
-
-        parts = line.split()
-
-        if timestep is None:
-          timestep = int(parts[0])
-          num_chunks = int(parts[1])
-          total_count = float(parts[2])
-
-          self.timesteps.append(timestep)
-          self.total_count.append(total_count)
-
-          for i in range(num_chunks):
-            self.chunks.append({
-              'coord' : [],
-              'ncount' : []
-            })
-        elif chunks_read < num_chunks:
-          chunk = int(parts[0])
-          ncount = float(parts[ncount_start])
-
-          if compress:
-            chunk_id = int(parts[1])
-          else:
-            chunk_id = chunk
-
-          current = self.chunks[chunk_id - 1]
-          current['id'] = chunk_id
-          current['ncount'].append(ncount)
-
-          if ndim > 0:
-            coord = tuple(map(float, parts[coord_start:coord_end+1]))
-            current['coord'].append(coord)
-
-          for i, data_column in list(enumerate(columns))[data_start:]:
-            value = float(parts[i])
-
-            if data_column in current:
-              current[data_column].append(value)
-            else:
-              current[data_column] = [value]
-
-          chunks_read += 1
-          assert chunk == chunks_read
-        else:
-          # do not support changing number of chunks
-          if not (num_chunks == int(parts[1])):
-            raise Exception("Currently, changing numbers of chunks are not supported.")
-
-          timestep = int(parts[0])
-          total_count = float(parts[2])
-          chunks_read = 0
-
-          self.timesteps.append(timestep)
-          self.total_count.append(total_count)
diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
deleted file mode 100644
index 57fe97d803..0000000000
--- a/python/lammps/mliap/__init__.py
+++ /dev/null
@@ -1,20 +0,0 @@
-
-# Check compatiblity of this build with the python shared library.
-# If this fails, lammps will segfault because its library will
-# try to improperly start up a new interpreter.
-import sysconfig
-import ctypes
-library = sysconfig.get_config_vars('INSTSONAME')[0]
-try:
-    pylib = ctypes.CDLL(library)
-except OSError as e:
-    if pylib.endswith(".a"):
-        pylib.strip(".a") + ".so"
-        pylib = ctypes.CDLL(library)
-    else:
-        raise e
-if not pylib.Py_IsInitialized():
-    raise RuntimeError("This interpreter is not compatible with python-based mliap for LAMMPS.")
-del sysconfig, ctypes, library, pylib
-
-from .loader import load_model, activate_mliappy
diff --git a/python/lammps/mliap/loader.py b/python/lammps/mliap/loader.py
deleted file mode 100644
index dff791bfc1..0000000000
--- a/python/lammps/mliap/loader.py
+++ /dev/null
@@ -1,52 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-# ----------------------------------------------------------------------
-#   Contributing author: Nicholas Lubbers (LANL)
-# -------------------------------------------------------------------------
-
-
-import sys
-import importlib.util
-import importlib.machinery
-
-def activate_mliappy(lmp):
-    try:
-        # Begin Importlib magic to find the embedded python module
-        # This is needed because the filename for liblammps does not
-        # match the spec for normal python modules, wherein
-        # file names match with PyInit function names.
-        # Also, python normally doesn't look for extensions besides '.so'
-        # We fix both of these problems by providing an explict
-        # path to the extension module 'mliap_model_python_couple' in
-
-        path = lmp.lib._name
-        loader = importlib.machinery.ExtensionFileLoader('mliap_model_python_couple', path)
-        spec = importlib.util.spec_from_loader('mliap_model_python_couple', loader)
-        module = importlib.util.module_from_spec(spec)
-        sys.modules['mliap_model_python_couple'] = module
-        spec.loader.exec_module(module)
-        # End Importlib magic to find the embedded python module
-
-    except Exception as ee:
-        raise ImportError("Could not load ML-IAP python coupling module.") from ee
-
-def load_model(model):
-    try:
-        import mliap_model_python_couple
-    except ImportError as ie:
-        raise ImportError("ML-IAP python module must be activated before loading\n"
-                          "the pair style. Call lammps.mliap.activate_mliappy(lmp)."
-                          ) from ie
-    mliap_model_python_couple.load_from_python(model)
-
diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py
deleted file mode 100644
index 9aa2da80f4..0000000000
--- a/python/lammps/mliap/pytorch.py
+++ /dev/null
@@ -1,326 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-# ----------------------------------------------------------------------
-#   Contributing author: Nicholas Lubbers (LANL)
-# -------------------------------------------------------------------------
-
-import numpy as np
-import torch
-
-def calc_n_params(model):
-    """
-    Returns the sum of two decimal numbers in binary digits.
-
-        Parameters:
-                model (torch.nn.Module): Network model that maps descriptors to a per atom attribute
-
-        Returns:
-                n_params (int): Number of NN model parameters
-    """
-    return sum(p.nelement() for p in model.parameters())
-
-class TorchWrapper(torch.nn.Module):
-    """
-    A class to wrap Modules to ensure lammps mliap compatability.
-
-    ...
-
-    Attributes
-    ----------
-    model : torch.nn.Module
-        Network model that maps descriptors to a per atom attribute
-
-    device : torch.nn.Module (None)
-        Accelerator device
-
-    dtype : torch.dtype (torch.float64)
-        Dtype to use on device
-
-    n_params : torch.nn.Module (None)
-        Number of NN model parameters
-
-    n_descriptors : int
-        Max number of per atom descriptors
-
-    n_elements : int
-        Max number of elements
-
-
-    Methods
-    -------
-    forward(descriptors, elems):
-        Feeds descriptors to network model to produce per atom energies and forces.
-    """
-
-    def __init__(self, model, n_descriptors, n_elements, n_params=None, device=None, dtype=torch.float64):
-        """
-        Constructs all the necessary attributes for the network module.
-
-        Parameters
-        ----------
-            model : torch.nn.Module
-                Network model that maps descriptors to a per atom attribute
-
-            n_descriptors : int
-                Max number of per atom descriptors
-
-            n_elements : int
-                Max number of elements
-
-            n_params : torch.nn.Module (None)
-                Number of NN model parameters
-            
-            device : torch.nn.Module (None)
-                Accelerator device
-            
-            dtype : torch.dtype (torch.float64)
-                Dtype to use on device
-        """
-
-        super().__init__()
-
-        self.model = model
-        self.device = device
-        self.dtype = dtype
-
-        # Put model on device and convert to dtype
-        self.to(self.dtype)
-        self.to(self.device)
-
-        if n_params is None:
-            n_params = calc_n_params(model)
-
-        self.n_params = n_params
-        self.n_descriptors = n_descriptors
-        self.n_elements = n_elements
-
-    def forward(self, elems, descriptors, beta, energy):
-        """
-        Takes element types and descriptors calculated via lammps and
-        calculates the per atom energies and forces.
-
-        Parameters
-        ----------
-        elems : numpy.array
-            Per atom element types
-
-        descriptors : numpy.array
-            Per atom descriptors
-
-        beta : numpy.array
-            Expired beta array to be filled with new betas
-
-        energy : numpy.array
-            Expired per atom energy array to be filled with new per atom energy
-            (Note: This is a pointer to the lammps per atom energies)
-
-
-        Returns
-        -------
-        None
-        """
-
-        descriptors = torch.from_numpy(descriptors).to(dtype=self.dtype, device=self.device).requires_grad_(True)
-        elems = torch.from_numpy(elems).to(dtype=torch.long, device=self.device) - 1
-
-        with torch.autograd.enable_grad():
-
-            energy_nn = self.model(descriptors, elems)
-            if energy_nn.ndim > 1:
-                energy_nn = energy_nn.flatten()
-
-            beta_nn = torch.autograd.grad(energy_nn.sum(), descriptors)[0]
-
-        beta[:] = beta_nn.detach().cpu().numpy().astype(np.float64)
-        energy[:] = energy_nn.detach().cpu().numpy().astype(np.float64)
-
-
-class IgnoreElems(torch.nn.Module):
-    """
-    A class to represent a NN model agnostic of element typing.
-
-    ...
-
-    Attributes
-    ----------
-    subnet : torch.nn.Module
-        Network model that maps descriptors to a per atom attribute
-
-    Methods
-    -------
-    forward(descriptors, elems):
-        Feeds descriptors to network model
-    """
-
-    def __init__(self, subnet):
-        """
-        Constructs all the necessary attributes for the network module.
-
-        Parameters
-        ----------
-            subnet : torch.nn.Module
-                Network model that maps descriptors to a per atom attribute
-        """
-
-        super().__init__()
-        self.subnet = subnet
-
-    def forward(self, descriptors, elems):
-        """
-        Feeds descriptors to network model
-
-        Parameters
-        ----------
-        descriptors : torch.tensor
-            Per atom descriptors
-
-        elems : torch.tensor
-            Per atom element types
-
-        Returns
-        -------
-        self.subnet(descriptors) : torch.tensor
-            Per atom attribute computed by the network model
-        """
-
-        return self.subnet(descriptors)
-
-
-class UnpackElems(torch.nn.Module):
-    """
-    A class to represent a NN model pseudo-agnostic of element typing for
-    systems with multiple element typings.
-
-    ...
-
-    Attributes
-    ----------
-    subnet : torch.nn.Module
-        Network model that maps descriptors to a per atom attribute
-
-    n_types : int
-        Number of atom types used in training the NN model.
-
-    Methods
-    -------
-    forward(descriptors, elems):
-        Feeds descriptors to network model after adding zeros into
-        descriptor columns relating to different atom types
-    """
-
-    def __init__(self, subnet, n_types):
-        """
-        Constructs all the necessary attributes for the network module.
-
-        Parameters
-        ----------
-            subnet : torch.nn.Module
-                Network model that maps descriptors to a per atom attribute.
-
-            n_types : int
-                Number of atom types used in training the NN model.
-        """
-        super().__init__()
-        self.subnet = subnet
-        self.n_types = n_types
-
-    def forward(self, descriptors, elems):
-        """
-        Feeds descriptors to network model after adding zeros into
-        descriptor columns relating to different atom types
-
-        Parameters
-        ----------
-        descriptors : torch.tensor
-            Per atom descriptors
-
-        elems : torch.tensor
-            Per atom element types
-
-        Returns
-        -------
-        self.subnet(descriptors) : torch.tensor
-            Per atom attribute computed by the network model
-        """
-
-        unpacked_descriptors = torch.zeros(elems.shape[0], self.n_types, descriptors.shape[1], dtype=torch.float64)
-        for i, ind in enumerate(elems):
-            unpacked_descriptors[i, ind, :] = descriptors[i]
-        return self.subnet(torch.reshape(unpacked_descriptors, (elems.shape[0], -1)), elems)
-
-
-class ElemwiseModels(torch.nn.Module):
-    """
-    A class to represent a NN model dependent on element typing.
-
-    ...
-
-    Attributes
-    ----------
-    subnets : list of torch.nn.Modules
-        Per element type network models that maps per element type
-        descriptors to a per atom attribute.
-
-    n_types : int
-        Number of atom types used in training the NN model.
-
-    Methods
-    -------
-    forward(descriptors, elems):
-        Feeds descriptors to network model after adding zeros into
-        descriptor columns relating to different atom types
-    """
-
-    def __init__(self, subnets, n_types):
-        """
-        Constructs all the necessary attributes for the network module.
-
-        Parameters
-        ----------
-            subnets : list of torch.nn.Modules
-                Per element type network models that maps per element
-                type descriptors to a per atom attribute.
-
-            n_types : int
-                Number of atom types used in training the NN model.
-        """
-
-        super().__init__()
-        self.subnets = subnets
-        self.n_types = n_types
-
-    def forward(self, descriptors, elems):
-        """
-        Feeds descriptors to network model after adding zeros into
-        descriptor columns relating to different atom types
-
-        Parameters
-        ----------
-        descriptors : torch.tensor
-            Per atom descriptors
-
-        elems : torch.tensor
-            Per atom element types
-
-        Returns
-        -------
-        self.subnets(descriptors) : torch.tensor
-            Per atom attribute computed by the network model
-        """
-
-        per_atom_attributes = torch.zeros(elems.size[0])
-        given_elems, elem_indices = torch.unique(elems, return_inverse=True)
-        for i, elem in enumerate(given_elems):
-            per_atom_attribute[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i])
-        return per_atom_attributes
diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py
deleted file mode 100644
index ce0cb35e47..0000000000
--- a/python/lammps/numpy_wrapper.py
+++ /dev/null
@@ -1,483 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-################################################################################
-# NumPy additions
-# Written by Richard Berger <richard.berger@temple.edu>
-################################################################################
-
-import warnings
-from ctypes import POINTER, c_void_p, c_char_p, c_double, c_int, c_int32, c_int64, cast
-
-
-from .constants import *                # lgtm [py/polluting-import]
-from .data import NeighList
-
-
-class numpy_wrapper:
-  """lammps API NumPy Wrapper
-
-  This is a wrapper class that provides additional methods on top of an
-  existing :py:class:`lammps` instance. The methods transform raw ctypes
-  pointers into NumPy arrays, which give direct access to the
-  original data while protecting against out-of-bounds accesses.
-
-  There is no need to explicitly instantiate this class. Each instance
-  of :py:class:`lammps` has a :py:attr:`numpy <lammps.numpy>` property
-  that returns an instance.
-
-  :param lmp: instance of the :py:class:`lammps` class
-  :type  lmp: lammps
-  """
-  def __init__(self, lmp):
-    self.lmp = lmp
-
-  # -------------------------------------------------------------------------
-
-  def _ctype_to_numpy_int(self, ctype_int):
-    import numpy as np
-    if ctype_int == c_int32:
-      return np.int32
-    elif ctype_int == c_int64:
-      return np.int64
-    return np.intc
-
-  # -------------------------------------------------------------------------
-
-  def extract_atom(self, name, dtype=LAMMPS_AUTODETECT, nelem=LAMMPS_AUTODETECT, dim=LAMMPS_AUTODETECT):
-    """Retrieve per-atom properties from LAMMPS as NumPy arrays
-
-    This is a wrapper around the :py:meth:`lammps.extract_atom()` method.
-    It behaves the same as the original method, but returns NumPy arrays
-    instead of ``ctypes`` pointers.
-
-    .. note::
-
-       While the returned arrays of per-atom data are dimensioned
-       for the range [0:nmax] - as is the underlying storage -
-       the data is usually only valid for the range of [0:nlocal],
-       unless the property of interest is also updated for ghost
-       atoms.  In some cases, this depends on a LAMMPS setting, see
-       for example :doc:`comm_modify vel yes <comm_modify>`.
-
-    :param name: name of the property
-    :type name:  string
-    :param dtype: type of the returned data (see :ref:`py_datatype_constants`)
-    :type dtype:  int, optional
-    :param nelem: number of elements in array
-    :type nelem:  int, optional
-    :param dim: dimension of each element
-    :type dim:  int, optional
-    :return: requested data as NumPy array with direct access to C data or None
-    :rtype: numpy.array or NoneType
-    """
-    if dtype == LAMMPS_AUTODETECT:
-      dtype = self.lmp.extract_atom_datatype(name)
-
-    if nelem == LAMMPS_AUTODETECT:
-      if name == "mass":
-        nelem = self.lmp.extract_global("ntypes") + 1
-      else:
-        nelem = self.lmp.extract_global("nlocal")
-    if dim == LAMMPS_AUTODETECT:
-      if dtype in (LAMMPS_INT_2D, LAMMPS_DOUBLE_2D, LAMMPS_INT64_2D):
-        # TODO add other fields
-        if name in ("x", "v", "f", "x0","omega", "angmom", "torque", "csforce", "vforce", "vest"):
-          dim = 3
-        elif name == "smd_data_9":
-          dim = 9
-        elif name == "smd_stress":
-          dim = 6
-        else:
-          dim = 2
-      else:
-        dim = 1
-
-    raw_ptr = self.lmp.extract_atom(name, dtype)
-
-    if dtype in (LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D):
-      return self.darray(raw_ptr, nelem, dim)
-    elif dtype in (LAMMPS_INT, LAMMPS_INT_2D):
-      return self.iarray(c_int32, raw_ptr, nelem, dim)
-    elif dtype in (LAMMPS_INT64, LAMMPS_INT64_2D):
-      return self.iarray(c_int64, raw_ptr, nelem, dim)
-    return raw_ptr
-
-  # -------------------------------------------------------------------------
-
-  def extract_atom_iarray(self, name, nelem, dim=1):
-    warnings.warn("deprecated, use extract_atom instead", DeprecationWarning)
-
-    if name in ['id', 'molecule']:
-      c_int_type = self.lmp.c_tagint
-    elif name in ['image']:
-      c_int_type = self.lmp.c_imageint
-    else:
-      c_int_type = c_int
-
-    if dim == 1:
-      raw_ptr = self.lmp.extract_atom(name, LAMMPS_INT)
-    else:
-      raw_ptr = self.lmp.extract_atom(name, LAMMPS_INT_2D)
-
-    return self.iarray(c_int_type, raw_ptr, nelem, dim)
-
-  # -------------------------------------------------------------------------
-
-  def extract_atom_darray(self, name, nelem, dim=1):
-    warnings.warn("deprecated, use extract_atom instead", DeprecationWarning)
-
-    if dim == 1:
-      raw_ptr = self.lmp.extract_atom(name, LAMMPS_DOUBLE)
-    else:
-      raw_ptr = self.lmp.extract_atom(name, LAMMPS_DOUBLE_2D)
-
-    return self.darray(raw_ptr, nelem, dim)
-
-  # -------------------------------------------------------------------------
-
-  def extract_compute(self, cid, cstyle, ctype):
-    """Retrieve data from a LAMMPS compute
-
-    This is a wrapper around the
-    :py:meth:`lammps.extract_compute() <lammps.lammps.extract_compute()>` method.
-    It behaves the same as the original method, but returns NumPy arrays
-    instead of ``ctypes`` pointers.
-
-    :param cid: compute ID
-    :type cid:  string
-    :param cstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
-    :type cstyle:  int
-    :param ctype: type of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
-    :type ctype:  int
-    :return: requested data either as float, as NumPy array with direct access to C data, or None
-    :rtype: float, numpy.array, or NoneType
-    """
-    value = self.lmp.extract_compute(cid, cstyle, ctype)
-
-    if cstyle == LMP_STYLE_GLOBAL:
-      if ctype == LMP_TYPE_VECTOR:
-        nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_VECTOR)
-        return self.darray(value, nrows)
-      elif ctype == LMP_TYPE_ARRAY:
-        nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS)
-        ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
-        return self.darray(value, nrows, ncols)
-    elif cstyle == LMP_STYLE_LOCAL:
-      nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS)
-      ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
-      if ncols == 0:
-        return self.darray(value, nrows)
-      else:
-        return self.darray(value, nrows, ncols)
-    elif cstyle == LMP_STYLE_ATOM:
-      if ctype == LMP_TYPE_VECTOR:
-        nlocal = self.lmp.extract_global("nlocal")
-        return self.darray(value, nlocal)
-      elif ctype == LMP_TYPE_ARRAY:
-        nlocal = self.lmp.extract_global("nlocal")
-        ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
-        return self.darray(value, nlocal, ncols)
-    return value
-
-  # -------------------------------------------------------------------------
-
-  def extract_fix(self, fid, fstyle, ftype, nrow=0, ncol=0):
-    """Retrieve data from a LAMMPS fix
-
-    This is a wrapper around the :py:meth:`lammps.extract_fix() <lammps.lammps.extract_fix()>` method.
-    It behaves the same as the original method, but returns NumPy arrays
-    instead of ``ctypes`` pointers.
-
-    :param fid: fix ID
-    :type fid:  string
-    :param fstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
-    :type fstyle:  int
-    :param ftype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
-    :type ftype:  int
-    :param nrow: index of global vector element or row index of global array element
-    :type nrow:  int
-    :param ncol: column index of global array element
-    :type ncol:  int
-    :return: requested data
-    :rtype: integer or double value, pointer to 1d or 2d double array  or None
-
-    """
-    value = self.lmp.extract_fix(fid, fstyle, ftype, nrow, ncol)
-    if fstyle == LMP_STYLE_ATOM:
-      if ftype == LMP_TYPE_VECTOR:
-        nlocal = self.lmp.extract_global("nlocal")
-        return self.darray(value, nlocal)
-      elif ftype == LMP_TYPE_ARRAY:
-        nlocal = self.lmp.extract_global("nlocal")
-        ncols = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_COLS, 0, 0)
-        return self.darray(value, nlocal, ncols)
-    elif fstyle == LMP_STYLE_LOCAL:
-      if ftype == LMP_TYPE_VECTOR:
-        nrows = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_ROWS, 0, 0)
-        return self.darray(value, nrows)
-      elif ftype == LMP_TYPE_ARRAY:
-        nrows = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_ROWS, 0, 0)
-        ncols = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_COLS, 0, 0)
-        return self.darray(value, nrows, ncols)
-    return value
-
-  # -------------------------------------------------------------------------
-
-  def extract_variable(self, name, group=None, vartype=LMP_VAR_EQUAL):
-    """ Evaluate a LAMMPS variable and return its data
-
-    This function is a wrapper around the function
-    :py:meth:`lammps.extract_variable() <lammps.lammps.extract_variable()>`
-    method. It behaves the same as the original method, but returns NumPy arrays
-    instead of ``ctypes`` pointers.
-
-    :param name: name of the variable to execute
-    :type name: string
-    :param group: name of group for atom-style variable (ignored for equal-style variables)
-    :type group: string
-    :param vartype: type of variable, see :ref:`py_vartype_constants`
-    :type vartype: int
-    :return: the requested data or None
-    :rtype: c_double, numpy.array, or NoneType
-    """
-    import numpy as np
-    value = self.lmp.extract_variable(name, group, vartype)
-    if vartype == LMP_VAR_ATOM:
-      return np.ctypeslib.as_array(value)
-    return value
-
-    # -------------------------------------------------------------------------
-
-  def gather_bonds(self):
-    """Retrieve global list of bonds as NumPy array
-
-    This is a wrapper around :py:meth:`lammps.gather_bonds() <lammps.lammps.gather_bonds()>`
-    It behaves the same as the original method, but returns a NumPy array instead
-    of a ``ctypes`` list.
-
-    .. versionadded:: 28Jul2021
-
-    :return: the requested data as a 2d-integer numpy array
-    :rtype: numpy.array(nbonds,3)
-    """
-    import numpy as np
-    nbonds, value = self.lmp.gather_bonds()
-    return np.ctypeslib.as_array(value).reshape(nbonds,3)
-
-    # -------------------------------------------------------------------------
-
-  def fix_external_get_force(self, fix_id):
-    """Get access to the array with per-atom forces of a fix external instance with a given fix ID.
-
-    This function is a wrapper around the
-    :py:meth:`lammps.fix_external_get_force() <lammps.lammps.fix_external_get_force()>`
-    method.  It behaves the same as the original method, but returns a NumPy array instead
-    of a ``ctypes`` pointer.
-
-    .. versionchanged:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :return: requested data
-    :rtype: numpy.array
-    """
-    import numpy as np
-    nlocal = self.lmp.extract_setting('nlocal')
-    value = self.lmp.fix_external_get_force(fix_id)
-    return self.darray(value,nlocal,3)
-
-    # -------------------------------------------------------------------------
-
-  def fix_external_set_energy_peratom(self, fix_id, eatom):
-    """Set the per-atom energy contribution for a fix external instance with the given ID.
-
-    This function is an alternative to
-    :py:meth:`lammps.fix_external_set_energy_peratom() <lammps.lammps.fix_external_set_energy_peratom()>`
-    method.  It behaves the same as the original method, but accepts a NumPy array
-    instead of a list as argument.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param eatom:   per-atom potential energy
-    :type: numpy.array
-    """
-    import numpy as np
-    nlocal = self.lmp.extract_setting('nlocal')
-    if len(eatom) < nlocal:
-      raise Exception('per-atom energy dimension must be at least nlocal')
-
-    c_double_p = POINTER(c_double)
-    value = eatom.astype(np.double)
-    return self.lmp.lib.lammps_fix_external_set_energy_peratom(self.lmp.lmp, fix_id.encode(),
-                                                               value.ctypes.data_as(c_double_p))
-
-    # -------------------------------------------------------------------------
-
-  def fix_external_set_virial_peratom(self, fix_id, vatom):
-    """Set the per-atom virial contribution for a fix external instance with the given ID.
-
-    This function is an alternative to
-    :py:meth:`lammps.fix_external_set_virial_peratom() <lammps.lammps.fix_external_set_virial_peratom()>`
-    method.  It behaves the same as the original method, but accepts a NumPy array
-    instead of a list as argument.
-
-    .. versionadded:: 28Jul2021
-
-    :param fix_id:  Fix-ID of a fix external instance
-    :type: string
-    :param eatom:   per-atom potential energy
-    :type: numpy.array
-    """
-    import numpy as np
-    nlocal = self.lmp.extract_setting('nlocal')
-    if len(vatom) < nlocal:
-      raise Exception('per-atom virial first dimension must be at least nlocal')
-    if len(vatom[0]) != 6:
-      raise Exception('per-atom virial second dimension must be 6')
-
-    c_double_pp = np.ctypeslib.ndpointer(dtype=np.uintp, ndim=1, flags='C')
-
-    # recast numpy array to be compatible with library interface
-    value = (vatom.__array_interface__['data'][0]
-                   + np.arange(vatom.shape[0])*vatom.strides[0]).astype(np.uintp)
-
-    # change prototype to our custom type
-    self.lmp.lib.lammps_fix_external_set_virial_peratom.argtypes = [ c_void_p, c_char_p, c_double_pp ]
-
-    self.lmp.lib.lammps_fix_external_set_virial_peratom(self.lmp.lmp, fix_id.encode(), value)
-
-    # -------------------------------------------------------------------------
-
-  def get_neighlist(self, idx):
-    """Returns an instance of :class:`NumPyNeighList` which wraps access to the neighbor list with the given index
-
-    :param idx: index of neighbor list
-    :type  idx: int
-    :return: an instance of :class:`NumPyNeighList` wrapping access to neighbor list data
-    :rtype:  NumPyNeighList
-    """
-    if idx < 0:
-        return None
-    return NumPyNeighList(self.lmp, idx)
-
-  # -------------------------------------------------------------------------
-
-  def get_neighlist_element_neighbors(self, idx, element):
-    """Return data of neighbor list entry
-
-    This function is a wrapper around the function
-    :py:meth:`lammps.get_neighlist_element_neighbors() <lammps.lammps.get_neighlist_element_neighbors()>`
-    method. It behaves the same as the original method, but returns a NumPy array containing the neighbors
-    instead of a ``ctypes`` pointer.
-
-    :param element: neighbor list index
-    :type  element: int
-    :param element: neighbor list element index
-    :type  element: int
-    :return: tuple with atom local index and numpy array of neighbor local atom indices
-    :rtype:  (int, numpy.array)
-    """
-    iatom, numneigh, c_neighbors = self.lmp.get_neighlist_element_neighbors(idx, element)
-    neighbors = self.iarray(c_int, c_neighbors, numneigh, 1)
-    return iatom, neighbors
-
-  # -------------------------------------------------------------------------
-
-  def iarray(self, c_int_type, raw_ptr, nelem, dim=1):
-    if raw_ptr is None:
-      return None
-
-    import numpy as np
-    np_int_type = self._ctype_to_numpy_int(c_int_type)
-
-    if dim == 1:
-      ptr = cast(raw_ptr, POINTER(c_int_type * nelem))
-    else:
-      ptr = cast(raw_ptr[0], POINTER(c_int_type * nelem * dim))
-
-    a = np.frombuffer(ptr.contents, dtype=np_int_type)
-
-    if dim > 1:
-      a.shape = (nelem, dim)
-    else:
-      a.shape = (nelem)
-    return a
-
-  # -------------------------------------------------------------------------
-
-  def darray(self, raw_ptr, nelem, dim=1):
-    if raw_ptr is None:
-      return None
-
-    import numpy as np
-
-    if dim == 1:
-      ptr = cast(raw_ptr, POINTER(c_double * nelem))
-    else:
-      ptr = cast(raw_ptr[0], POINTER(c_double * nelem * dim))
-
-    a = np.frombuffer(ptr.contents)
-
-    if dim > 1:
-      a.shape = (nelem, dim)
-    else:
-      a.shape = (nelem)
-    return a
-
-# -------------------------------------------------------------------------
-
-class NumPyNeighList(NeighList):
-    """This is a wrapper class that exposes the contents of a neighbor list.
-
-    It can be used like a regular Python list. Each element is a tuple of:
-
-    * the atom local index
-    * a NumPy array containing the local atom indices of its neighbors
-
-    Internally it uses the lower-level LAMMPS C-library interface.
-
-    :param lmp: reference to instance of :py:class:`lammps`
-    :type  lmp: lammps
-    :param idx: neighbor list index
-    :type  idx: int
-    """
-    def __init__(self, lmp, idx):
-      super(NumPyNeighList, self).__init__(lmp, idx)
-
-    def get(self, element):
-        """
-        Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list
-
-        :return: tuple with atom local index, numpy array of neighbor local atom indices
-        :rtype:  (int, numpy.array)
-        """
-        iatom, neighbors = self.lmp.numpy.get_neighlist_element_neighbors(self.idx, element)
-        return iatom, neighbors
-
-    def find(self, iatom):
-        """
-        Find the neighbor list for a specific (local) atom iatom.
-        If there is no list for iatom, None is returned.
-
-        :return: numpy array of neighbor local atom indices
-        :rtype:  numpy.array or None
-        """
-        inum = self.size
-        for ii in range(inum):
-          idx, neighbors = self.get(ii)
-          if idx == iatom:
-            return neighbors
-        return None
diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
deleted file mode 100644
index 1fe1f2452b..0000000000
--- a/python/lammps/pylammps.py
+++ /dev/null
@@ -1,990 +0,0 @@
-# ----------------------------------------------------------------------
-#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-#   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
-#
-#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under
-#   the GNU General Public License.
-#
-#   See the README file in the top-level LAMMPS directory.
-# -------------------------------------------------------------------------
-
-################################################################################
-# Alternative Python Wrapper
-# Written by Richard Berger <richard.berger@temple.edu>
-################################################################################
-
-# for python2/3 compatibility
-
-from __future__ import print_function
-
-import io
-import os
-import re
-import sys
-import tempfile
-from collections import namedtuple
-
-from .core import lammps
-
-# -------------------------------------------------------------------------
-
-class OutputCapture(object):
-  """ Utility class to capture LAMMPS library output """
-  def __init__(self):
-    self.stdout_fd = 1
-    self.captured_output = ""
-
-  def __enter__(self):
-    self.tmpfile = tempfile.TemporaryFile(mode='w+b')
-
-    sys.stdout.flush()
-
-    # make copy of original stdout
-    self.stdout_orig = os.dup(self.stdout_fd)
-
-    # replace stdout and redirect to temp file
-    os.dup2(self.tmpfile.fileno(), self.stdout_fd)
-    return self
-
-  def __exit__(self, exc_type, exc_value, traceback):
-    os.dup2(self.stdout_orig, self.stdout_fd)
-    os.close(self.stdout_orig)
-    self.tmpfile.close()
-
-  @property
-  def output(self):
-    sys.stdout.flush()
-    self.tmpfile.flush()
-    self.tmpfile.seek(0, io.SEEK_SET)
-    self.captured_output = self.tmpfile.read().decode('utf-8')
-    return self.captured_output
-
-# -------------------------------------------------------------------------
-
-class Variable(object):
-  def __init__(self, pylammps_instance, name, style, definition):
-    self._pylmp = pylammps_instance
-    self.name = name
-    self.style = style
-    self.definition = definition.split()
-
-  @property
-  def value(self):
-    if self.style == 'atom':
-      return list(self._pylmp.lmp.extract_variable(self.name, "all", 1))
-    else:
-      value = self._pylmp.lmp_print('"${%s}"' % self.name).strip()
-      try:
-        return float(value)
-      except ValueError:
-        return value
-
-# -------------------------------------------------------------------------
-
-class AtomList(object):
-  """
-  A dynamic list of atoms that returns either an :py:class:`Atom` or
-  :py:class:`Atom2D` instance for each atom. Instances are only allocated
-  when accessed.
-
-  :ivar natoms: total number of atoms
-  :ivar dimensions: number of dimensions in system
-  """
-  def __init__(self, pylammps_instance):
-    self._pylmp = pylammps_instance
-    self.natoms = self._pylmp.system.natoms
-    self.dimensions = self._pylmp.system.dimensions
-    self._loaded = {}
-
-  def __getitem__(self, index):
-    """
-    Return Atom with given local index
-
-    :param index: Local index of atom
-    :type index: int
-    :rtype: Atom or Atom2D
-    """
-    if index not in self._loaded:
-        if self.dimensions == 2:
-            atom = Atom2D(self._pylmp, index)
-        else:
-            atom = Atom(self._pylmp, index)
-        self._loaded[index] = atom
-    return self._loaded[index]
-
-  def __len__(self):
-    return self.natoms
-
-
-# -------------------------------------------------------------------------
-
-class Atom(object):
-  """
-  A wrapper class then represents a single atom inside of LAMMPS
-
-  It provides access to properties of the atom and allows you to change some of them.
-  """
-  def __init__(self, pylammps_instance, index):
-    self._pylmp = pylammps_instance
-    self.index = index
-
-  def __dir__(self):
-    return [k for k in super().__dir__() if not k.startswith('_')]
-
-  def get(self, name, index):
-    prop = self._pylmp.lmp.numpy.extract_atom(name)
-    if prop is not None:
-      return prop[index]
-    return None
-
-  @property
-  def id(self):
-    """
-    Return the atom ID
-
-    :type: int
-    """
-    return self.get("id", self.index)
-
-  @property
-  def type(self):
-    """
-    Return the atom type
-
-    :type: int
-    """
-    return self.get("type", self.index)
-
-  @property
-  def mol(self):
-    """
-    Return the atom molecule index
-
-    :type: int
-    """
-    return self.get("mol", self.index)
-
-  @property
-  def mass(self):
-    """
-    Return the atom mass
-
-    :type: float
-    """
-    return self.get("mass", self.index)
-
-  @property
-  def radius(self):
-    """
-    Return the particle radius
-
-    :type: float
-    """
-    return self.get("radius", self.index)
-
-  @property
-  def position(self):
-    """
-    :getter: Return position of atom
-    :setter: Set position of atom
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("x", self.index)
-
-  @position.setter
-  def position(self, value):
-    current = self.position
-    current[:] = value
-
-  @property
-  def velocity(self):
-    """
-    :getter: Return velocity of atom
-    :setter: Set velocity of atom
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("v", self.index)
-
-  @velocity.setter
-  def velocity(self, value):
-    current = self.velocity
-    current[:] = value
-
-  @property
-  def force(self):
-    """
-    Return the total force acting on the atom
-
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("f", self.index)
-
-  @force.setter
-  def force(self, value):
-    current = self.force
-    current[:] = value
-
-  @property
-  def torque(self):
-    """
-    Return the total torque acting on the atom
-
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("torque", self.index)
-
-  @force.setter
-  def torque(self, value):
-    current = self.torque
-    current[:] = value
-
-  @property
-  def omega(self):
-    """
-    Return the rotational velocity of the particle
-
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("torque", self.index)
-
-  @omega.setter
-  def omega(self, value):
-    current = self.torque
-    current[:] = value
-
-  @property
-  def torque(self):
-    """
-    Return the total torque acting on the particle
-
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("torque", self.index)
-
-  @torque.setter
-  def torque(self, value):
-    current = self.torque
-    current[:] = value
-
-  @property
-  def angular_momentum(self):
-    """
-    Return the angular momentum of the particle
-
-    :type: numpy.array (float, float, float)
-    """
-    return self.get("angmom", self.index)
-
-  @angular_momentum.setter
-  def angular_momentum(self, value):
-    current = self.angular_momentum
-    current[:] = value
-
-  @property
-  def charge(self):
-    """
-    Return the atom charge
-
-    :type: float
-    """
-    return self.get("q", self.index)
-
-# -------------------------------------------------------------------------
-
-class Atom2D(Atom):
-  """
-  A wrapper class then represents a single 2D atom inside of LAMMPS
-
-  Inherits all properties from the :py:class:`Atom` class, but returns 2D versions
-  of position, velocity, and force.
-
-  It provides access to properties of the atom and allows you to change some of them.
-  """
-  def __init__(self, pylammps_instance, index):
-    super(Atom2D, self).__init__(pylammps_instance, index)
-
-  @property
-  def position(self):
-    """Access to coordinates of an atom
-
-    :getter: Return position of atom
-    :setter: Set position of atom
-    :type: numpy.array (float, float)
-    """
-    return super(Atom2D, self).position[0:2]
-
-  @position.setter
-  def position(self, value):
-    current = self.position
-    current[:] = value
-
-  @property
-  def velocity(self):
-    """Access to velocity of an atom
-    :getter: Return velocity of atom
-    :setter: Set velocity of atom
-    :type: numpy.array (float, float)
-    """
-    return super(Atom2D, self).velocity[0:2]
-
-  @velocity.setter
-  def velocity(self, value):
-    current = self.velocity
-    current[:] = value
-
-  @property
-  def force(self):
-    """Access to force of an atom
-    :getter: Return force of atom
-    :setter: Set force of atom
-    :type: numpy.array (float, float)
-    """
-    return super(Atom2D, self).force[0:2]
-
-  @force.setter
-  def force(self, value):
-    current = self.force
-    current[:] = value
-
-# -------------------------------------------------------------------------
-
-class variable_set:
-    def __init__(self, name, variable_dict):
-        self._name = name
-        array_pattern = re.compile(r"(?P<arr>.+)\[(?P<index>[0-9]+)\]")
-
-        for key, value in variable_dict.items():
-            m = array_pattern.match(key)
-            if m:
-                g = m.groupdict()
-                varname = g['arr']
-                idx = int(g['index'])
-                if varname not in self.__dict__:
-                    self.__dict__[varname] = {}
-                self.__dict__[varname][idx] = value
-            else:
-                self.__dict__[key] = value
-
-    def __str__(self):
-        return "{}({})".format(self._name, ','.join(["{}={}".format(k, self.__dict__[k]) for k in self.__dict__.keys() if not k.startswith('_')]))
-
-    def __dir__(self):
-        return [k for k in self.__dict__.keys() if not k.startswith('_')]
-
-    def __repr__(self):
-        return self.__str__()
-
-# -------------------------------------------------------------------------
-
-def get_thermo_data(output):
-    """ traverse output of runs and extract thermo data columns """
-    if isinstance(output, str):
-        lines = output.splitlines()
-    else:
-        lines = output
-
-    runs = []
-    columns = []
-    in_run = False
-    current_run = {}
-
-    for line in lines:
-        if line.startswith("Per MPI rank memory allocation"):
-            in_run = True
-        elif in_run and len(columns) == 0:
-            # first line after memory usage are column names
-            columns = line.split()
-
-            current_run = {}
-
-            for col in columns:
-                current_run[col] = []
-
-        elif line.startswith("Loop time of "):
-            in_run = False
-            columns = []
-            thermo_data = variable_set('ThermoData', current_run)
-            r = {'thermo' : thermo_data }
-            runs.append(namedtuple('Run', list(r.keys()))(*list(r.values())))
-        elif in_run and len(columns) > 0:
-            items = line.split()
-            # Convert thermo output and store it.
-            # It must have the same number of columns and
-            # all of them must be convertible to floats.
-            # Otherwise we ignore the line
-            if len(items) == len(columns):
-                try:
-                    values = [float(x) for x in items]
-                    for i, col in enumerate(columns):
-                        current_run[col].append(values[i])
-                except ValueError:
-                  # cannot convert. must be a non-thermo output. ignore.
-                  pass
-
-    return runs
-
-# -------------------------------------------------------------------------
-# -------------------------------------------------------------------------
-
-class PyLammps(object):
-  """
-  This is a Python wrapper class around the lower-level
-  :py:class:`lammps` class, exposing a more Python-like,
-  object-oriented interface for prototyping system inside of IPython and
-  Jupyter notebooks.
-
-  It either creates its own instance of :py:class:`lammps` or can be
-  initialized with an existing instance. The arguments are the same of the
-  lower-level interface. The original interface can still be accessed via
-  :py:attr:`PyLammps.lmp`.
-
-  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
-  :type  name: string
-  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
-  :type  cmdargs: list
-  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
-  :type  ptr: pointer
-  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
-  :type  comm: MPI_Comm
-  :param verbose: print all LAMMPS output to stdout
-  :type  verbose: bool
-
-  :ivar lmp:  instance of original LAMMPS Python interface
-  :vartype lmp: :py:class:`lammps`
-
-  :ivar runs:  list of completed runs, each storing the thermo output
-  :vartype run: list
-  """
-
-  def __init__(self, name="", cmdargs=None, ptr=None, comm=None, verbose=False):
-    self.has_echo = False
-    self.verbose = verbose
-
-    if cmdargs:
-      if '-echo' in cmdargs:
-        idx = cmdargs.index('-echo')
-        # ensures that echo line is ignored during output capture
-        self.has_echo = idx+1 < len(cmdargs) and cmdargs[idx+1] in ('screen', 'both')
-
-    if ptr:
-      if isinstance(ptr,PyLammps):
-        self.lmp = ptr.lmp
-      elif isinstance(ptr,lammps):
-        self.lmp = ptr
-      else:
-        self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=ptr,comm=comm)
-    else:
-      self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=None,comm=comm)
-    print("LAMMPS output is captured by PyLammps wrapper")
-    self._cmd_history = []
-    self._enable_cmd_history = False
-    self.runs = []
-
-  def __enter__(self):
-    return self
-
-  def __exit__(self, ex_type, ex_value, ex_traceback):
-    self.close()
-
-  def __del__(self):
-    if self.lmp: self.lmp.close()
-    self.lmp = None
-
-  def close(self):
-    """Explicitly delete a LAMMPS instance
-
-    This is a wrapper around the :py:meth:`lammps.close` of the Python interface.
-    """
-    if self.lmp: self.lmp.close()
-    self.lmp = None
-
-  def version(self):
-    """Return a numerical representation of the LAMMPS version in use.
-
-    This is a wrapper around the :py:meth:`lammps.version` function of the Python interface.
-
-    :return: version number
-    :rtype:  int
-    """
-    return self.lmp.version()
-
-  def file(self, file):
-    """Read LAMMPS commands from a file.
-
-    This is a wrapper around the :py:meth:`lammps.file` function of the Python interface.
-
-    :param path: Name of the file/path with LAMMPS commands
-    :type path:  string
-    """
-    self.lmp.file(file)
-
-  @property
-  def enable_cmd_history(self):
-    """
-    :getter: Return whether command history is saved
-    :setter: Set if command history should be saved
-    :type: bool
-    """
-    return self._enable_cmd_history
-
-  @enable_cmd_history.setter
-  def enable_cmd_history(self, value):
-    """
-    :getter: Return whether command history is saved
-    :setter: Set if command history should be saved
-    :type: bool
-    """
-    self._enable_cmd_history = (value == True)
-
-  def write_script(self, filepath):
-    """
-    Write LAMMPS script file containing all commands executed up until now
-
-    :param filepath: path to script file that should be written
-    :type filepath: string
-    """
-    with open(filepath, "w") as f:
-      for cmd in self._cmd_history:
-        print(cmd, file=f)
-
-  def clear_cmd_history(self):
-    """
-    Clear LAMMPS command history up to this point
-    """
-    self._cmd_history = []
-
-  def command(self, cmd):
-    """
-    Execute LAMMPS command
-
-    If :py:attr:`PyLammps.enable_cmd_history` is set to ``True``, commands executed
-    will be recorded. The entire command history can be written to a file using
-    :py:meth:`PyLammps.write_script()`. To clear the command history, use
-    :py:meth:`PyLammps.clear_cmd_history()`.
-
-    :param cmd: command string that should be executed
-    :type: cmd: string
-    """
-    self.lmp.command(cmd)
-
-    if self.enable_cmd_history:
-      self._cmd_history.append(cmd)
-
-  def run(self, *args, **kwargs):
-    """
-    Execute LAMMPS run command with given arguments
-
-    All thermo output during the run is captured and saved as new entry in
-    :py:attr:`PyLammps.runs`. The latest run can be retrieved by
-    :py:attr:`PyLammps.last_run`.
-    """
-    output = self.__getattr__('run')(*args, **kwargs)
-    self.runs += get_thermo_data(output)
-    return output
-
-  @property
-  def last_run(self):
-    """
-    Return data produced of last completed run command
-
-    :getter: Returns an object containing information about the last run command
-    :type: dict
-    """
-    if len(self.runs) > 0:
-        return self.runs[-1]
-    return None
-
-  @property
-  def atoms(self):
-    """
-    All atoms of this LAMMPS instance
-
-    :getter: Returns a list of atoms currently in the system
-    :type: AtomList
-    """
-    return AtomList(self)
-
-  @property
-  def system(self):
-    """
-    The system state of this LAMMPS instance
-
-    :getter: Returns an object with properties storing the current system state
-    :type: namedtuple
-    """
-    output = self.lmp_info("system")
-    output = output[output.index("System information:")+1:]
-    d = self._parse_info_system(output)
-    return namedtuple('System', d.keys())(*d.values())
-
-  @property
-  def communication(self):
-    """
-    The communication state of this LAMMPS instance
-
-    :getter: Returns an object with properties storing the current communication state
-    :type: namedtuple
-    """
-    output = self.lmp_info("communication")
-    output = output[output.index("Communication information:")+1:]
-    d = self._parse_info_communication(output)
-    return namedtuple('Communication', d.keys())(*d.values())
-
-  @property
-  def computes(self):
-    """
-    The list of active computes of this LAMMPS instance
-
-    :getter: Returns a list of computes that are currently active in this LAMMPS instance
-    :type: list
-    """
-    output = self.lmp_info("computes")
-    output = output[output.index("Compute information:")+1:]
-    return self._parse_element_list(output)
-
-  @property
-  def dumps(self):
-    """
-    The list of active dumps of this LAMMPS instance
-
-    :getter: Returns a list of dumps that are currently active in this LAMMPS instance
-    :type: list
-    """
-    output = self.lmp_info("dumps")
-    output = output[output.index("Dump information:")+1:]
-    return self._parse_element_list(output)
-
-  @property
-  def fixes(self):
-    """
-    The list of active fixes of this LAMMPS instance
-
-    :getter: Returns a list of fixes that are currently active in this LAMMPS instance
-    :type: list
-    """
-    output = self.lmp_info("fixes")
-    output = output[output.index("Fix information:")+1:]
-    return self._parse_element_list(output)
-
-  @property
-  def groups(self):
-    """
-    The list of active atom groups of this LAMMPS instance
-
-    :getter: Returns a list of atom groups that are currently active in this LAMMPS instance
-    :type: list
-    """
-    output = self.lmp_info("groups")
-    output = output[output.index("Group information:")+1:]
-    return self._parse_groups(output)
-
-  @property
-  def variables(self):
-    """
-    Returns a dictionary of all variables defined in the current LAMMPS instance
-
-    :getter: Returns a dictionary of all variables that are defined in this LAMMPS instance
-    :type: dict
-    """
-    output = self.lmp_info("variables")
-    output = output[output.index("Variable information:")+1:]
-    variables = {}
-    for v in self._parse_element_list(output):
-      variables[v['name']] = Variable(self, v['name'], v['style'], v['def'])
-    return variables
-
-  def eval(self, expr):
-    """
-    Evaluate expression
-
-    :param expr: the expression string that should be evaluated inside of LAMMPS
-    :type expr: string
-
-    :return: the value of the evaluated expression
-    :rtype: float if numeric, string otherwise
-    """
-    value = self.lmp_print('"$(%s)"' % expr).strip()
-    try:
-      return float(value)
-    except ValueError:
-      return value
-
-  def _split_values(self, line):
-    return [x.strip() for x in line.split(',')]
-
-  def _get_pair(self, value):
-    return [x.strip() for x in value.split('=')]
-
-  def _parse_info_system(self, output):
-    system = {}
-
-    for line in output:
-      if line.startswith("Units"):
-        system['units'] = self._get_pair(line)[1]
-      elif line.startswith("Atom style"):
-        system['atom_style'] = self._get_pair(line)[1]
-      elif line.startswith("Atom map"):
-        system['atom_map'] = self._get_pair(line)[1]
-      elif line.startswith("Atoms"):
-        parts = self._split_values(line)
-        system['natoms'] = int(self._get_pair(parts[0])[1])
-        system['ntypes'] = int(self._get_pair(parts[1])[1])
-        system['style'] = self._get_pair(parts[2])[1]
-      elif line.startswith("Kspace style"):
-        system['kspace_style'] = self._get_pair(line)[1]
-      elif line.startswith("Dimensions"):
-        system['dimensions'] = int(self._get_pair(line)[1])
-      elif line.startswith("Orthogonal box"):
-        system['orthogonal_box'] = [float(x) for x in self._get_pair(line)[1].split('x')]
-      elif line.startswith("Boundaries"):
-        system['boundaries'] = self._get_pair(line)[1]
-      elif line.startswith("xlo"):
-        keys, values = [self._split_values(x) for x in self._get_pair(line)]
-        for key, value in zip(keys, values):
-          system[key] = float(value)
-      elif line.startswith("ylo"):
-        keys, values = [self._split_values(x) for x in self._get_pair(line)]
-        for key, value in zip(keys, values):
-          system[key] = float(value)
-      elif line.startswith("zlo"):
-        keys, values = [self._split_values(x) for x in self._get_pair(line)]
-        for key, value in zip(keys, values):
-          system[key] = float(value)
-      elif line.startswith("Molecule type"):
-        system['molecule_type'] = self._get_pair(line)[1]
-      elif line.startswith("Bonds"):
-        parts = self._split_values(line)
-        system['nbonds'] = int(self._get_pair(parts[0])[1])
-        system['nbondtypes'] = int(self._get_pair(parts[1])[1])
-        system['bond_style'] = self._get_pair(parts[2])[1]
-      elif line.startswith("Angles"):
-        parts = self._split_values(line)
-        system['nangles'] = int(self._get_pair(parts[0])[1])
-        system['nangletypes'] = int(self._get_pair(parts[1])[1])
-        system['angle_style'] = self._get_pair(parts[2])[1]
-      elif line.startswith("Dihedrals"):
-        parts = self._split_values(line)
-        system['ndihedrals'] = int(self._get_pair(parts[0])[1])
-        system['ndihedraltypes'] = int(self._get_pair(parts[1])[1])
-        system['dihedral_style'] = self._get_pair(parts[2])[1]
-      elif line.startswith("Impropers"):
-        parts = self._split_values(line)
-        system['nimpropers'] = int(self._get_pair(parts[0])[1])
-        system['nimpropertypes'] = int(self._get_pair(parts[1])[1])
-        system['improper_style'] = self._get_pair(parts[2])[1]
-
-    return system
-
-  def _parse_info_communication(self, output):
-    comm = {}
-
-    for line in output:
-      if line.startswith("MPI library"):
-        comm['mpi_version'] = line.split(':')[1].strip()
-      elif line.startswith("Comm style"):
-        parts = self._split_values(line)
-        comm['comm_style'] = self._get_pair(parts[0])[1]
-        comm['comm_layout'] = self._get_pair(parts[1])[1]
-      elif line.startswith("Processor grid"):
-        comm['proc_grid'] = [int(x) for x in self._get_pair(line)[1].split('x')]
-      elif line.startswith("Communicate velocities for ghost atoms"):
-        comm['ghost_velocity'] = (self._get_pair(line)[1] == "yes")
-      elif line.startswith("Nprocs"):
-        parts = self._split_values(line)
-        comm['nprocs'] = int(self._get_pair(parts[0])[1])
-        comm['nthreads'] = int(self._get_pair(parts[1])[1])
-    return comm
-
-  def _parse_element_list(self, output):
-    elements = []
-
-    for line in output:
-      if not line or (":" not in line): continue
-      element_info = self._split_values(line.split(':')[1].strip())
-      element = {'name': element_info[0]}
-      for key, value in [self._get_pair(x) for x in element_info[1:]]:
-        element[key] = value
-      elements.append(element)
-    return elements
-
-  def _parse_groups(self, output):
-    groups = []
-    group_pattern = re.compile(r"(?P<name>.+) \((?P<type>.+)\)")
-
-    for line in output:
-      m = group_pattern.match(line.split(':')[1].strip())
-      group = {'name': m.group('name'), 'type': m.group('type')}
-      groups.append(group)
-    return groups
-
-  def lmp_print(self, s):
-    """ needed for Python2 compatibility, since print is a reserved keyword """
-    return self.__getattr__("print")(s)
-
-  def __dir__(self):
-    return sorted(set(['angle_coeff', 'angle_style', 'atom_modify', 'atom_style', 'atom_style',
-    'bond_coeff', 'bond_style', 'boundary', 'change_box', 'communicate', 'compute',
-    'create_atoms', 'create_box', 'delete_atoms', 'delete_bonds', 'dielectric',
-    'dihedral_coeff', 'dihedral_style', 'dimension', 'dump', 'fix', 'fix_modify',
-    'group', 'improper_coeff', 'improper_style', 'include', 'kspace_modify',
-    'kspace_style', 'lattice', 'mass', 'minimize', 'min_style', 'neighbor',
-    'neigh_modify', 'newton', 'nthreads', 'pair_coeff', 'pair_modify',
-    'pair_style', 'processors', 'read', 'read_data', 'read_restart', 'region',
-    'replicate', 'reset_timestep', 'restart', 'run', 'run_style', 'thermo',
-    'thermo_modify', 'thermo_style', 'timestep', 'undump', 'unfix', 'units',
-    'variable', 'velocity', 'write_restart'] + self.lmp.available_styles("command")))
-
-  def lmp_info(self, s):
-      # skip anything before and after Info-Info-Info
-      # also skip timestamp line
-      output = self.__getattr__("info")(s)
-      indices = [index for index, line in enumerate(output) if line.startswith("Info-Info-Info-Info")]
-      start = indices[0]
-      end = indices[1]
-      return [line for line in output[start+2:end] if line]
-
-  def __getattr__(self, name):
-    """
-    This method is where the Python 'magic' happens. If a method is not
-    defined by the class PyLammps, it assumes it is a LAMMPS command. It takes
-    all the arguments, concatinates them to a single string, and executes it using
-    :py:meth:`lammps.PyLammps.command()`.
-
-    :param verbose: Print output of command
-    :type verbose:  bool
-    :return: line or list of lines of output, None if no output
-    :rtype: list or string
-    """
-    def handler(*args, **kwargs):
-      cmd_args = [name] + [str(x) for x in args]
-      self.lmp.flush_buffers()
-
-      with OutputCapture() as capture:
-        cmd = ' '.join(cmd_args)
-        self.command(cmd)
-        self.lmp.flush_buffers()
-        output = capture.output
-
-      comm = self.lmp.get_mpi_comm()
-      if comm:
-        output = self.lmp.comm.bcast(output, root=0)
-
-      if self.verbose or ('verbose' in kwargs and kwargs['verbose']):
-        print(output, end = '')
-
-      lines = output.splitlines()
-
-      if self.has_echo:
-        lines = lines[1:]
-
-      if len(lines) > 1:
-        return lines
-      elif len(lines) == 1:
-        return lines[0]
-      return None
-
-    return handler
-
-
-class IPyLammps(PyLammps):
-  """
-  IPython wrapper for LAMMPS which adds embedded graphics capabilities to PyLammmps interface
-
-  It either creates its own instance of :py:class:`lammps` or can be
-  initialized with an existing instance. The arguments are the same of the
-  lower-level interface. The original interface can still be accessed via
-  :py:attr:`PyLammps.lmp`.
-
-  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
-  :type  name: string
-  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
-  :type  cmdargs: list
-  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
-  :type  ptr: pointer
-  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
-  :type  comm: MPI_Comm
-  """
-
-  def __init__(self,name="",cmdargs=None,ptr=None,comm=None):
-    super(IPyLammps, self).__init__(name=name,cmdargs=cmdargs,ptr=ptr,comm=comm)
-
-  def image(self, filename="snapshot.png", group="all", color="type", diameter="type",
-            size=None, view=None, center=None, up=None, zoom=1.0, background_color="white"):
-    """ Generate image using write_dump command and display it
-
-    See :doc:`dump image <dump_image>` for more information.
-
-    :param filename: Name of the image file that should be generated. The extension determines whether it is PNG or JPEG
-    :type filename: string
-    :param group: the group of atoms write_image should use
-    :type group: string
-    :param color: name of property used to determine color
-    :type color: string
-    :param diameter: name of property used to determine atom diameter
-    :type diameter: string
-    :param size: dimensions of image
-    :type size: tuple (width, height)
-    :param view: view parameters
-    :type view: tuple (theta, phi)
-    :param center: center parameters
-    :type center: tuple (flag, center_x, center_y, center_z)
-    :param up: vector pointing to up direction
-    :type up: tuple (up_x, up_y, up_z)
-    :param zoom: zoom factor
-    :type zoom: float
-    :param background_color: background color of scene
-    :type background_color: string
-
-    :return: Image instance used to display image in notebook
-    :rtype: :py:class:`IPython.core.display.Image`
-    """
-    cmd_args = [group, "image", filename, color, diameter]
-
-    if size is not None:
-      width = size[0]
-      height = size[1]
-      cmd_args += ["size", width, height]
-
-    if view is not None:
-      theta = view[0]
-      phi = view[1]
-      cmd_args += ["view", theta, phi]
-
-    if center is not None:
-      flag = center[0]
-      Cx = center[1]
-      Cy = center[2]
-      Cz = center[3]
-      cmd_args += ["center", flag, Cx, Cy, Cz]
-
-    if up is not None:
-      Ux = up[0]
-      Uy = up[1]
-      Uz = up[2]
-      cmd_args += ["up", Ux, Uy, Uz]
-
-    if zoom is not None:
-      cmd_args += ["zoom", zoom]
-
-    cmd_args.append("modify backcolor " + background_color)
-
-    self.write_dump(*cmd_args)
-    from IPython.core.display import Image
-    return Image(filename)
-
-  def video(self, filename):
-    """
-    Load video from file
-
-    Can be used to visualize videos from :doc:`dump movie <dump_image>`.
-
-    :param filename: Path to video file
-    :type filename: string
-    :return: HTML Video Tag used by notebook to embed a video
-    :rtype: :py:class:`IPython.display.HTML`
-    """
-    from IPython.display import HTML
-    return HTML("<video controls><source src=\"" + filename + "\"></video>")

From b4fc400ed315adae49f890a4c01256f15ef96583 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 17:14:04 -0600
Subject: [PATCH 555/585] Add python/lammps back

---
 python/lammps/__init__.py       |   49 +
 python/lammps/constants.py      |   48 +
 python/lammps/core.py           | 2097 +++++++++++++++++++++++++++++++
 python/lammps/data.py           |   92 ++
 python/lammps/formats.py        |  227 ++++
 python/lammps/mliap/__init__.py |   20 +
 python/lammps/mliap/loader.py   |   52 +
 python/lammps/mliap/pytorch.py  |  326 +++++
 python/lammps/numpy_wrapper.py  |  483 +++++++
 python/lammps/pylammps.py       |  990 +++++++++++++++
 10 files changed, 4384 insertions(+)
 create mode 100644 python/lammps/__init__.py
 create mode 100644 python/lammps/constants.py
 create mode 100644 python/lammps/core.py
 create mode 100644 python/lammps/data.py
 create mode 100644 python/lammps/formats.py
 create mode 100644 python/lammps/mliap/__init__.py
 create mode 100644 python/lammps/mliap/loader.py
 create mode 100644 python/lammps/mliap/pytorch.py
 create mode 100644 python/lammps/numpy_wrapper.py
 create mode 100644 python/lammps/pylammps.py

diff --git a/python/lammps/__init__.py b/python/lammps/__init__.py
new file mode 100644
index 0000000000..fc35e45225
--- /dev/null
+++ b/python/lammps/__init__.py
@@ -0,0 +1,49 @@
+"""
+LAMMPS module global members:
+
+.. data:: __version__
+
+   Numerical representation of the LAMMPS version this
+   module was taken from.  Has the same format as the
+   result of :py:func:`lammps.version`.
+"""
+
+from .constants import *                # lgtm [py/polluting-import]
+from .core import *                     # lgtm [py/polluting-import]
+from .data import *                     # lgtm [py/polluting-import]
+from .pylammps import *                 # lgtm [py/polluting-import]
+
+# convert installed module string version to numeric version
+def get_version_number():
+    import time
+    from os.path import join
+    from sys import version_info
+
+    # must report 0 when inside LAMMPS source tree
+    if __file__.find(join('python', 'lammps', '__init__.py')) > 0:
+        return 0
+
+    vstring = None
+    if version_info.major == 3 and version_info.minor >= 8:
+        from importlib.metadata import version, PackageNotFoundError
+        try:
+            vstring = version('lammps')
+        except PackageNotFoundError:
+            # nothing to do, ignore
+            pass
+
+    else:
+        from pkg_resources import get_distribution, DistributionNotFound
+        try:
+            vstring = get_distribution('lammps').version
+        except DistributionNotFound:
+            # nothing to do, ignore
+            pass
+
+    if not vstring:
+        return 0
+
+    t = time.strptime(vstring, "%Y.%m.%d")
+    return t.tm_year*10000 + t.tm_mon*100 + t.tm_mday
+
+__version__ = get_version_number()
diff --git a/python/lammps/constants.py b/python/lammps/constants.py
new file mode 100644
index 0000000000..a50d58b28f
--- /dev/null
+++ b/python/lammps/constants.py
@@ -0,0 +1,48 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+# various symbolic constants to be used
+# in certain calls to select data formats
+LAMMPS_AUTODETECT = None
+LAMMPS_INT    = 0
+LAMMPS_INT_2D  = 1
+LAMMPS_DOUBLE = 2
+LAMMPS_DOUBLE_2D = 3
+LAMMPS_INT64 = 4
+LAMMPS_INT64_2D = 5
+LAMMPS_STRING = 6
+
+# these must be kept in sync with the enums in library.h
+LMP_STYLE_GLOBAL = 0
+LMP_STYLE_ATOM   = 1
+LMP_STYLE_LOCAL  = 2
+
+LMP_TYPE_SCALAR  = 0
+LMP_TYPE_VECTOR  = 1
+LMP_TYPE_ARRAY   = 2
+LMP_SIZE_VECTOR  = 3
+LMP_SIZE_ROWS    = 4
+LMP_SIZE_COLS    = 5
+
+LMP_VAR_EQUAL = 0
+LMP_VAR_ATOM  = 1
+
+# -------------------------------------------------------------------------
+
+def get_ctypes_int(size):
+  from ctypes import c_int, c_int32, c_int64
+  if size == 4:
+    return c_int32
+  elif size == 8:
+    return c_int64
+  return c_int
diff --git a/python/lammps/core.py b/python/lammps/core.py
new file mode 100644
index 0000000000..930a40a4b0
--- /dev/null
+++ b/python/lammps/core.py
@@ -0,0 +1,2097 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+# Python wrapper for the LAMMPS library via ctypes
+
+# for python2/3 compatibility
+
+from __future__ import print_function
+
+import os
+import sys
+from ctypes import *                    # lgtm [py/polluting-import]
+from os.path import dirname,abspath,join
+from inspect import getsourcefile
+
+from .constants import *                # lgtm [py/polluting-import]
+from .data import *                     # lgtm [py/polluting-import]
+
+# -------------------------------------------------------------------------
+
+class MPIAbortException(Exception):
+  def __init__(self, message):
+    self.message = message
+
+  def __str__(self):
+    return repr(self.message)
+
+# -------------------------------------------------------------------------
+
+class ExceptionCheck:
+  """Utility class to rethrow LAMMPS C++ exceptions as Python exceptions"""
+  def __init__(self, lmp):
+    self.lmp = lmp
+
+  def __enter__(self):
+    pass
+
+  def __exit__(self, exc_type, exc_value, traceback):
+    if self.lmp.has_exceptions and self.lmp.lib.lammps_has_error(self.lmp.lmp):
+      raise self.lmp._lammps_exception
+
+# -------------------------------------------------------------------------
+
+class lammps(object):
+  """Create an instance of the LAMMPS Python class.
+
+  .. _mpi4py_docs: https://mpi4py.readthedocs.io/
+
+  This is a Python wrapper class that exposes the LAMMPS C-library
+  interface to Python.  It either requires that LAMMPS has been compiled
+  as shared library which is then dynamically loaded via the ctypes
+  Python module or that this module called from a Python function that
+  is called from a Python interpreter embedded into a LAMMPS executable,
+  for example through the :doc:`python invoke <python>` command.
+  When the class is instantiated it calls the :cpp:func:`lammps_open`
+  function of the LAMMPS C-library interface, which in
+  turn will create an instance of the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>`
+  C++ class.  The handle to this C++ class is stored internally
+  and automatically passed to the calls to the C library interface.
+
+  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
+  :type  name: string
+  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
+  :type  cmdargs: list
+  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
+  :type  ptr: pointer
+  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
+  :type  comm: MPI_Comm
+  """
+
+  # -------------------------------------------------------------------------
+  # create an instance of LAMMPS
+
+  def __init__(self,name='',cmdargs=None,ptr=None,comm=None):
+    self.comm = comm
+    self.opened = 0
+
+    # determine module file location
+
+    modpath = dirname(abspath(getsourcefile(lambda:0)))
+    # for windows installers the shared library is in a different folder
+    winpath = abspath(os.path.join(modpath,'..','..','bin'))
+    # allow override for running tests on Windows
+    if (os.environ.get("LAMMPSDLLPATH")):
+      winpath = os.environ.get("LAMMPSDLLPATH")
+    self.lib = None
+    self.lmp = None
+
+    # if a pointer to a LAMMPS object is handed in
+    # when being called from a Python interpreter
+    # embedded into a LAMMPS executable, all library
+    # symbols should already be available so we do not
+    # load a shared object.
+
+    try:
+      if ptr is not None: self.lib = CDLL("",RTLD_GLOBAL)
+    except OSError:
+      self.lib = None
+
+    # load liblammps.so unless name is given
+    #   if name = "g++", load liblammps_g++.so
+    # try loading the LAMMPS shared object from the location
+    #   of the lammps package with an absolute path,
+    #   so that LD_LIBRARY_PATH does not need to be set for regular install
+    # fall back to loading with a relative path,
+    #   typically requires LD_LIBRARY_PATH to be set appropriately
+    # guess shared library extension based on OS, if not inferred from actual file
+
+    if any([f.startswith('liblammps') and f.endswith('.dylib')
+            for f in os.listdir(modpath)]):
+      lib_ext = ".dylib"
+    elif any([f.startswith('liblammps') and f.endswith('.dll')
+              for f in os.listdir(modpath)]):
+      lib_ext = ".dll"
+    elif os.path.exists(winpath) and any([f.startswith('liblammps') and f.endswith('.dll')
+                  for f in os.listdir(winpath)]):
+      lib_ext = ".dll"
+      modpath = winpath
+    elif any([f.startswith('liblammps') and f.endswith('.so')
+              for f in os.listdir(modpath)]):
+      lib_ext = ".so"
+    else:
+      import platform
+      if platform.system() == "Darwin":
+        lib_ext = ".dylib"
+      elif platform.system() == "Windows":
+        lib_ext = ".dll"
+      else:
+        lib_ext = ".so"
+
+    if not self.lib:
+      if name:
+        libpath = join(modpath,"liblammps_%s" % name + lib_ext)
+      else:
+        libpath = join(modpath,"liblammps" + lib_ext)
+      if not os.path.isfile(libpath):
+        if name:
+          libpath = "liblammps_%s" % name + lib_ext
+        else:
+          libpath = "liblammps" + lib_ext
+      self.lib = CDLL(libpath,RTLD_GLOBAL)
+
+    # declare all argument and return types for all library methods here.
+    # exceptions are where the arguments depend on certain conditions and
+    # then are defined where the functions are used.
+    self.lib.lammps_extract_setting.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_extract_setting.restype = c_int
+
+    # set default types
+    # needed in later declarations
+    self.c_bigint = get_ctypes_int(self.extract_setting("bigint"))
+    self.c_tagint = get_ctypes_int(self.extract_setting("tagint"))
+    self.c_imageint = get_ctypes_int(self.extract_setting("imageint"))
+
+    self.lib.lammps_open.restype = c_void_p
+    self.lib.lammps_open_no_mpi.restype = c_void_p
+    self.lib.lammps_close.argtypes = [c_void_p]
+    self.lib.lammps_flush_buffers.argtypes = [c_void_p]
+    self.lib.lammps_free.argtypes = [c_void_p]
+
+    self.lib.lammps_file.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_file.restype = None
+
+    self.lib.lammps_command.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_command.restype = c_char_p
+    self.lib.lammps_commands_list.restype = None
+    self.lib.lammps_commands_string.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_commands_string.restype = None
+
+    self.lib.lammps_get_natoms.argtypes = [c_void_p]
+    self.lib.lammps_get_natoms.restype = c_double
+    self.lib.lammps_extract_box.argtypes = \
+      [c_void_p,POINTER(c_double),POINTER(c_double),
+       POINTER(c_double),POINTER(c_double),POINTER(c_double),
+       POINTER(c_int),POINTER(c_int)]
+    self.lib.lammps_extract_box.restype = None
+
+    self.lib.lammps_reset_box.argtypes = \
+      [c_void_p,POINTER(c_double),POINTER(c_double),c_double,c_double,c_double]
+    self.lib.lammps_reset_box.restype = None
+
+    self.lib.lammps_gather_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather_atoms.restype = None
+
+    self.lib.lammps_gather_atoms_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather_atoms_concat.restype = None
+
+    self.lib.lammps_gather_atoms_subset.argtypes = \
+      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
+    self.lib.lammps_gather_atoms_subset.restype = None
+
+    self.lib.lammps_scatter_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_scatter_atoms.restype = None
+
+    self.lib.lammps_scatter_atoms_subset.argtypes = \
+      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
+    self.lib.lammps_scatter_atoms_subset.restype = None
+
+    self.lib.lammps_gather_bonds.argtypes = [c_void_p,c_void_p]
+    self.lib.lammps_gather_bonds.restype = None
+
+    self.lib.lammps_gather.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather.restype = None
+
+    self.lib.lammps_gather_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_gather_concat.restype = None
+
+    self.lib.lammps_gather_subset.argtypes = \
+      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
+    self.lib.lammps_gather_subset.restype = None
+
+    self.lib.lammps_scatter.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
+    self.lib.lammps_scatter.restype = None
+
+    self.lib.lammps_scatter_subset.argtypes = \
+      [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
+    self.lib.lammps_scatter_subset.restype = None
+
+
+    self.lib.lammps_find_pair_neighlist.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int]
+    self.lib.lammps_find_pair_neighlist.restype  = c_int
+
+    self.lib.lammps_find_fix_neighlist.argtypes = [c_void_p, c_char_p, c_int]
+    self.lib.lammps_find_fix_neighlist.restype  = c_int
+
+    self.lib.lammps_find_compute_neighlist.argtypes = [c_void_p, c_char_p, c_int]
+    self.lib.lammps_find_compute_neighlist.restype  = c_int
+
+    self.lib.lammps_neighlist_num_elements.argtypes = [c_void_p, c_int]
+    self.lib.lammps_neighlist_num_elements.restype  = c_int
+
+    self.lib.lammps_neighlist_element_neighbors.argtypes = \
+      [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))]
+    self.lib.lammps_neighlist_element_neighbors.restype  = None
+
+    self.lib.lammps_is_running.argtypes = [c_void_p]
+    self.lib.lammps_is_running.restype = c_int
+
+    self.lib.lammps_force_timeout.argtypes = [c_void_p]
+
+    self.lib.lammps_has_error.argtypes = [c_void_p]
+    self.lib.lammps_has_error.restype = c_int
+
+    self.lib.lammps_get_last_error_message.argtypes = [c_void_p, c_char_p, c_int]
+    self.lib.lammps_get_last_error_message.restype = c_int
+
+    self.lib.lammps_extract_global.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_extract_global_datatype.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_extract_global_datatype.restype = c_int
+    self.lib.lammps_extract_compute.argtypes = [c_void_p, c_char_p, c_int, c_int]
+
+    self.lib.lammps_get_thermo.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_get_thermo.restype = c_double
+
+    self.lib.lammps_encode_image_flags.restype = self.c_imageint
+
+    self.lib.lammps_config_package_name.argtypes = [c_int, c_char_p, c_int]
+    self.lib.lammps_config_accelerator.argtypes = [c_char_p, c_char_p, c_char_p]
+
+    self.lib.lammps_set_variable.argtypes = [c_void_p, c_char_p, c_char_p]
+
+    self.lib.lammps_has_style.argtypes = [c_void_p, c_char_p, c_char_p]
+
+    self.lib.lammps_style_count.argtypes = [c_void_p, c_char_p]
+
+    self.lib.lammps_style_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int]
+
+    self.lib.lammps_has_id.argtypes = [c_void_p, c_char_p, c_char_p]
+
+    self.lib.lammps_id_count.argtypes = [c_void_p, c_char_p]
+
+    self.lib.lammps_id_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int]
+
+    self.lib.lammps_plugin_count.argtypes = [ ]
+    self.lib.lammps_plugin_name.argtypes = [c_int, c_char_p, c_char_p, c_int]
+
+    self.lib.lammps_version.argtypes = [c_void_p]
+
+    self.lib.lammps_get_os_info.argtypes = [c_char_p, c_int]
+    self.lib.lammps_get_gpu_device_info.argtypes = [c_char_p, c_int]
+
+    self.lib.lammps_get_mpi_comm.argtypes = [c_void_p]
+
+    self.lib.lammps_decode_image_flags.argtypes = [self.c_imageint, POINTER(c_int*3)]
+
+    self.lib.lammps_extract_atom.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_extract_atom_datatype.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_extract_atom_datatype.restype = c_int
+
+    self.lib.lammps_extract_fix.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int, c_int]
+
+    self.lib.lammps_extract_variable.argtypes = [c_void_p, c_char_p, c_char_p]
+
+    self.lib.lammps_fix_external_get_force.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_fix_external_get_force.restype = POINTER(POINTER(c_double))
+
+    self.lib.lammps_fix_external_set_energy_global.argtypes = [c_void_p, c_char_p, c_double]
+    self.lib.lammps_fix_external_set_virial_global.argtypes = [c_void_p, c_char_p, POINTER(c_double)]
+    self.lib.lammps_fix_external_set_energy_peratom.argtypes = [c_void_p, c_char_p, POINTER(c_double)]
+    self.lib.lammps_fix_external_set_virial_peratom.argtypes = [c_void_p, c_char_p, POINTER(POINTER(c_double))]
+
+    self.lib.lammps_fix_external_set_vector_length.argtypes = [c_void_p, c_char_p, c_int]
+    self.lib.lammps_fix_external_set_vector.argtypes = [c_void_p, c_char_p, c_int, c_double]
+
+    # detect if Python is using a version of mpi4py that can pass communicators
+    # only needed if LAMMPS has been compiled with MPI support.
+    self.has_mpi4py = False
+    if self.has_mpi_support:
+      try:
+        from mpi4py import __version__ as mpi4py_version
+        # tested to work with mpi4py versions 2 and 3
+        self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
+      except ImportError:
+        # ignore failing import
+        pass
+
+    # if no ptr provided, create an instance of LAMMPS
+    #   we can pass an MPI communicator from mpi4py v2.0.0 and later
+    #   no_mpi call lets LAMMPS use MPI_COMM_WORLD
+    #   cargs = array of C strings from args
+    # if ptr, then are embedding Python in LAMMPS input script
+    #   ptr is the desired instance of LAMMPS
+    #   just convert it to ctypes ptr and store in self.lmp
+
+    if ptr is None:
+
+      # with mpi4py v2+, we can pass MPI communicators to LAMMPS
+      # need to adjust for type of MPI communicator object
+      # allow for int (like MPICH) or void* (like OpenMPI)
+      if self.has_mpi_support and self.has_mpi4py:
+        from mpi4py import MPI
+        self.MPI = MPI
+
+      if comm is not None:
+        if not self.has_mpi_support:
+          raise Exception('LAMMPS not compiled with real MPI library')
+        if not self.has_mpi4py:
+          raise Exception('Python mpi4py version is not 2 or 3')
+        if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int):
+          MPI_Comm = c_int
+        else:
+          MPI_Comm = c_void_p
+
+        # Detect whether LAMMPS and mpi4py definitely use different MPI libs
+        if sizeof(MPI_Comm) != self.lib.lammps_config_has_mpi_support():
+          raise Exception('Inconsistent MPI library in LAMMPS and mpi4py')
+
+        narg = 0
+        cargs = None
+        if cmdargs is not None:
+          cmdargs.insert(0,"lammps")
+          narg = len(cmdargs)
+          for i in range(narg):
+            if type(cmdargs[i]) is str:
+              cmdargs[i] = cmdargs[i].encode()
+          cargs = (c_char_p*narg)(*cmdargs)
+          self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, MPI_Comm, c_void_p]
+        else:
+          self.lib.lammps_open.argtypes = [c_int, c_char_p, MPI_Comm, c_void_p]
+
+        self.opened = 1
+        comm_ptr = self.MPI._addressof(comm)
+        comm_val = MPI_Comm.from_address(comm_ptr)
+        self.lmp = c_void_p(self.lib.lammps_open(narg,cargs,comm_val,None))
+
+      else:
+        if self.has_mpi4py and self.has_mpi_support:
+          self.comm = self.MPI.COMM_WORLD
+        self.opened = 1
+        if cmdargs is not None:
+          cmdargs.insert(0,"lammps")
+          narg = len(cmdargs)
+          for i in range(narg):
+            if type(cmdargs[i]) is str:
+              cmdargs[i] = cmdargs[i].encode()
+          cargs = (c_char_p*narg)(*cmdargs)
+          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, c_void_p]
+          self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None))
+        else:
+          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p, c_void_p]
+          self.lmp = c_void_p(self.lib.lammps_open_no_mpi(0,None,None))
+
+    else:
+      # magic to convert ptr to ctypes ptr
+      if sys.version_info >= (3, 0):
+        # Python 3 (uses PyCapsule API)
+        pythonapi.PyCapsule_GetPointer.restype = c_void_p
+        pythonapi.PyCapsule_GetPointer.argtypes = [py_object, c_char_p]
+        self.lmp = c_void_p(pythonapi.PyCapsule_GetPointer(ptr, None))
+      else:
+        # Python 2 (uses PyCObject API)
+        pythonapi.PyCObject_AsVoidPtr.restype = c_void_p
+        pythonapi.PyCObject_AsVoidPtr.argtypes = [py_object]
+        self.lmp = c_void_p(pythonapi.PyCObject_AsVoidPtr(ptr))
+
+    # check if library initilialization failed
+    if not self.lmp:
+      raise(RuntimeError("Failed to initialize LAMMPS object"))
+
+    # optional numpy support (lazy loading)
+    self._numpy = None
+
+    self._installed_packages = None
+    self._available_styles = None
+
+    # check if liblammps version matches the installed python module version
+    # but not for in-place usage, i.e. when the version is 0
+    import lammps
+    if lammps.__version__ > 0 and lammps.__version__ != self.lib.lammps_version(self.lmp):
+        raise(AttributeError("LAMMPS Python module installed for LAMMPS version %d, but shared library is version %d" \
+                % (lammps.__version__, self.lib.lammps_version(self.lmp))))
+
+    # add way to insert Python callback for fix external
+    self.callback = {}
+    self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, py_object, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double)))
+    self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, py_object]
+    self.lib.lammps_set_fix_external_callback.restype = None
+
+  # -------------------------------------------------------------------------
+  # shut-down LAMMPS instance
+
+  def __del__(self):
+    self.close()
+
+  # -------------------------------------------------------------------------
+  # context manager implementation
+
+  def __enter__(self):
+    return self
+
+  def __exit__(self, ex_type, ex_value, ex_traceback):
+    self.close()
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def numpy(self):
+    """ Return object to access numpy versions of API
+
+    It provides alternative implementations of API functions that
+    return numpy arrays instead of ctypes pointers. If numpy is not installed,
+    accessing this property will lead to an ImportError.
+
+    :return: instance of numpy wrapper object
+    :rtype: numpy_wrapper
+    """
+    if not self._numpy:
+      from .numpy_wrapper import numpy_wrapper
+      self._numpy = numpy_wrapper(self)
+    return self._numpy
+
+  # -------------------------------------------------------------------------
+
+  def close(self):
+    """Explicitly delete a LAMMPS instance through the C-library interface.
+
+    This is a wrapper around the :cpp:func:`lammps_close` function of the C-library interface.
+    """
+    if self.lmp and self.opened:
+      self.lib.lammps_close(self.lmp)
+    self.lmp = None
+    self.opened = 0
+
+  # -------------------------------------------------------------------------
+
+  def finalize(self):
+    """Shut down the MPI communication and Kokkos environment (if active) through the
+       library interface by  calling :cpp:func:`lammps_mpi_finalize` and
+       :cpp:func:`lammps_kokkos_finalize`.
+
+       You cannot create or use any LAMMPS instances after this function is called
+       unless LAMMPS was compiled without MPI and without Kokkos support.
+    """
+    self.close()
+    self.lib.lammps_kokkos_finalize()
+    self.lib.lammps_mpi_finalize()
+
+  # -------------------------------------------------------------------------
+
+  def version(self):
+    """Return a numerical representation of the LAMMPS version in use.
+
+    This is a wrapper around the :cpp:func:`lammps_version` function of the C-library interface.
+
+    :return: version number
+    :rtype:  int
+    """
+    return self.lib.lammps_version(self.lmp)
+
+  # -------------------------------------------------------------------------
+
+  def get_os_info(self):
+    """Return a string with information about the OS and compiler runtime
+
+    This is a wrapper around the :cpp:func:`lammps_get_os_info` function of the C-library interface.
+
+    :return: OS info string
+    :rtype:  string
+    """
+
+    sb = create_string_buffer(512)
+    self.lib.lammps_get_os_info(sb,512)
+    return sb.value.decode()
+
+  # -------------------------------------------------------------------------
+
+  def get_mpi_comm(self):
+    """Get the MPI communicator in use by the current LAMMPS instance
+
+    This is a wrapper around the :cpp:func:`lammps_get_mpi_comm` function
+    of the C-library interface.  It will return ``None`` if either the
+    LAMMPS library was compiled without MPI support or the mpi4py
+    Python module is not available.
+
+    :return: MPI communicator
+    :rtype:  MPI_Comm
+    """
+
+    if self.has_mpi4py and self.has_mpi_support:
+        from mpi4py import MPI
+        f_comm = self.lib.lammps_get_mpi_comm(self.lmp)
+        c_comm = MPI.Comm.f2py(f_comm)
+        return c_comm
+    else:
+        return None
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def _lammps_exception(self):
+    sb = create_string_buffer(100)
+    error_type = self.lib.lammps_get_last_error_message(self.lmp, sb, 100)
+    error_msg = sb.value.decode().strip()
+
+    if error_type == 2:
+      return MPIAbortException(error_msg)
+    return Exception(error_msg)
+
+  # -------------------------------------------------------------------------
+
+  def file(self, path):
+    """Read LAMMPS commands from a file.
+
+    This is a wrapper around the :cpp:func:`lammps_file` function of the C-library interface.
+    It will open the file with the name/path `file` and process the LAMMPS commands line by line until
+    the end. The function will return when the end of the file is reached.
+
+    :param path: Name of the file/path with LAMMPS commands
+    :type path:  string
+    """
+    if path: path = path.encode()
+    else: return
+
+    with ExceptionCheck(self):
+      self.lib.lammps_file(self.lmp, path)
+
+  # -------------------------------------------------------------------------
+
+  def command(self,cmd):
+    """Process a single LAMMPS input command from a string.
+
+    This is a wrapper around the :cpp:func:`lammps_command`
+    function of the C-library interface.
+
+    :param cmd: a single lammps command
+    :type cmd:  string
+    """
+    if cmd: cmd = cmd.encode()
+    else: return
+
+    with ExceptionCheck(self):
+      self.lib.lammps_command(self.lmp,cmd)
+
+  # -------------------------------------------------------------------------
+
+  def commands_list(self,cmdlist):
+    """Process multiple LAMMPS input commands from a list of strings.
+
+    This is a wrapper around the
+    :cpp:func:`lammps_commands_list` function of
+    the C-library interface.
+
+    :param cmdlist: a single lammps command
+    :type cmdlist:  list of strings
+    """
+    cmds = [x.encode() for x in cmdlist if type(x) is str]
+    narg = len(cmdlist)
+    args = (c_char_p * narg)(*cmds)
+    self.lib.lammps_commands_list.argtypes = [c_void_p, c_int, c_char_p * narg]
+
+    with ExceptionCheck(self):
+      self.lib.lammps_commands_list(self.lmp,narg,args)
+
+  # -------------------------------------------------------------------------
+
+  def commands_string(self,multicmd):
+    """Process a block of LAMMPS input commands from a string.
+
+    This is a wrapper around the
+    :cpp:func:`lammps_commands_string`
+    function of the C-library interface.
+
+    :param multicmd: text block of lammps commands
+    :type multicmd:  string
+    """
+    if type(multicmd) is str: multicmd = multicmd.encode()
+
+    with ExceptionCheck(self):
+      self.lib.lammps_commands_string(self.lmp,c_char_p(multicmd))
+
+  # -------------------------------------------------------------------------
+
+  def get_natoms(self):
+    """Get the total number of atoms in the LAMMPS instance.
+
+    Will be precise up to 53-bit signed integer due to the
+    underlying :cpp:func:`lammps_get_natoms` function returning a double.
+
+    :return: number of atoms
+    :rtype: int
+    """
+    return int(self.lib.lammps_get_natoms(self.lmp))
+
+  # -------------------------------------------------------------------------
+
+  def extract_box(self):
+    """Extract simulation box parameters
+
+    This is a wrapper around the :cpp:func:`lammps_extract_box` function
+    of the C-library interface.  Unlike in the C function, the result is
+    returned as a list.
+
+    :return: list of the extracted data: boxlo, boxhi, xy, yz, xz, periodicity, box_change
+    :rtype: [ 3*double, 3*double, double, double, 3*int, int]
+    """
+    boxlo = (3*c_double)()
+    boxhi = (3*c_double)()
+    xy = c_double()
+    yz = c_double()
+    xz = c_double()
+    periodicity = (3*c_int)()
+    box_change = c_int()
+
+    with ExceptionCheck(self):
+      self.lib.lammps_extract_box(self.lmp,boxlo,boxhi,
+                                  byref(xy),byref(yz),byref(xz),
+                                  periodicity,byref(box_change))
+
+    boxlo = boxlo[:3]
+    boxhi = boxhi[:3]
+    xy = xy.value
+    yz = yz.value
+    xz = xz.value
+    periodicity = periodicity[:3]
+    box_change = box_change.value
+
+    return boxlo,boxhi,xy,yz,xz,periodicity,box_change
+
+  # -------------------------------------------------------------------------
+
+  def reset_box(self,boxlo,boxhi,xy,yz,xz):
+    """Reset simulation box parameters
+
+    This is a wrapper around the :cpp:func:`lammps_reset_box` function
+    of the C-library interface.
+
+    :param boxlo: new lower box boundaries
+    :type boxlo: list of 3 floating point numbers
+    :param boxhi: new upper box boundaries
+    :type boxhi: list of 3 floating point numbers
+    :param xy: xy tilt factor
+    :type xy: float
+    :param yz: yz tilt factor
+    :type yz: float
+    :param xz: xz tilt factor
+    :type xz: float
+    """
+    cboxlo = (3*c_double)(*boxlo)
+    cboxhi = (3*c_double)(*boxhi)
+    with ExceptionCheck(self):
+      self.lib.lammps_reset_box(self.lmp,cboxlo,cboxhi,xy,yz,xz)
+
+  # -------------------------------------------------------------------------
+
+  def get_thermo(self,name):
+    """Get current value of a thermo keyword
+
+    This is a wrapper around the :cpp:func:`lammps_get_thermo`
+    function of the C-library interface.
+
+    :param name: name of thermo keyword
+    :type name: string
+    :return: value of thermo keyword
+    :rtype: double or None
+    """
+    if name: name = name.encode()
+    else: return None
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_get_thermo(self.lmp,name)
+
+  # -------------------------------------------------------------------------
+
+  def extract_setting(self, name):
+    """Query LAMMPS about global settings that can be expressed as an integer.
+
+    This is a wrapper around the :cpp:func:`lammps_extract_setting`
+    function of the C-library interface.  Its documentation includes
+    a list of the supported keywords.
+
+    :param name: name of the setting
+    :type name:  string
+    :return: value of the setting
+    :rtype: int
+    """
+    if name: name = name.encode()
+    else: return None
+    return int(self.lib.lammps_extract_setting(self.lmp,name))
+
+  # -------------------------------------------------------------------------
+  # extract global info datatype
+
+  def extract_global_datatype(self, name):
+    """Retrieve global property datatype from LAMMPS
+
+    This is a wrapper around the :cpp:func:`lammps_extract_global_datatype`
+    function of the C-library interface. Its documentation includes a
+    list of the supported keywords.
+    This function returns ``None`` if the keyword is not
+    recognized. Otherwise it will return a positive integer value that
+    corresponds to one of the :ref:`data type <py_datatype_constants>`
+    constants define in the :py:mod:`lammps` module.
+
+    :param name: name of the property
+    :type name:  string
+    :return: data type of global property, see :ref:`py_datatype_constants`
+    :rtype: int
+    """
+    if name: name = name.encode()
+    else: return None
+    return self.lib.lammps_extract_global_datatype(self.lmp, name)
+
+  # -------------------------------------------------------------------------
+  # extract global info
+
+  def extract_global(self, name, dtype=LAMMPS_AUTODETECT):
+    """Query LAMMPS about global settings of different types.
+
+    This is a wrapper around the :cpp:func:`lammps_extract_global` function
+    of the C-library interface.  Since there are no pointers in Python, this
+    method will - unlike the C function - return the value or a list of
+    values.  The :cpp:func:`lammps_extract_global` documentation includes a
+    list of the supported keywords and their data types.
+    Since Python needs to know the data type to be able to interpret
+    the result, by default, this function will try to auto-detect the data type
+    by asking the library. You can also force a specific data type.  For that
+    purpose the :py:mod:`lammps` module contains :ref:`data type <py_datatype_constants>`
+    constants. This function returns ``None`` if either the keyword is not recognized,
+    or an invalid data type constant is used.
+
+    :param name: name of the property
+    :type name:  string
+    :param dtype: data type of the returned data (see :ref:`py_datatype_constants`)
+    :type dtype:  int, optional
+    :return: value of the property or list of values or None
+    :rtype: int, float, list, or NoneType
+    """
+
+    if dtype == LAMMPS_AUTODETECT:
+      dtype = self.extract_global_datatype(name)
+
+    # set length of vector for items that are not a scalar
+    vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3,
+                 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3 }
+    if name in vec_dict:
+      veclen = vec_dict[name]
+    elif name == 'respa_dt':
+      veclen = self.extract_global('respa_levels',LAMMPS_INT)
+    else:
+      veclen = 1
+
+    if name: name = name.encode()
+    else: return None
+
+    if dtype == LAMMPS_INT:
+      self.lib.lammps_extract_global.restype = POINTER(c_int32)
+      target_type = int
+    elif dtype == LAMMPS_INT64:
+      self.lib.lammps_extract_global.restype = POINTER(c_int64)
+      target_type = int
+    elif dtype == LAMMPS_DOUBLE:
+      self.lib.lammps_extract_global.restype = POINTER(c_double)
+      target_type = float
+    elif dtype == LAMMPS_STRING:
+      self.lib.lammps_extract_global.restype = c_char_p
+      target_type = str
+    else:
+      target_type = None
+
+    ptr = self.lib.lammps_extract_global(self.lmp, name)
+    if ptr:
+      if dtype == LAMMPS_STRING:
+        return ptr.decode('utf-8')
+      if veclen > 1:
+        result = []
+        for i in range(0,veclen):
+          result.append(target_type(ptr[i]))
+        return result
+      else: return target_type(ptr[0])
+    return None
+
+  # -------------------------------------------------------------------------
+  # extract per-atom info datatype
+
+  def extract_atom_datatype(self, name):
+    """Retrieve per-atom property datatype from LAMMPS
+
+    This is a wrapper around the :cpp:func:`lammps_extract_atom_datatype`
+    function of the C-library interface. Its documentation includes a
+    list of the supported keywords.
+    This function returns ``None`` if the keyword is not
+    recognized. Otherwise it will return an integer value that
+    corresponds to one of the :ref:`data type <py_datatype_constants>` constants
+    defined in the :py:mod:`lammps` module.
+
+    :param name: name of the property
+    :type name:  string
+    :return: data type of per-atom property (see :ref:`py_datatype_constants`)
+    :rtype: int
+    """
+    if name: name = name.encode()
+    else: return None
+    return self.lib.lammps_extract_atom_datatype(self.lmp, name)
+
+  # -------------------------------------------------------------------------
+  # extract per-atom info
+
+  def extract_atom(self, name, dtype=LAMMPS_AUTODETECT):
+    """Retrieve per-atom properties from LAMMPS
+
+    This is a wrapper around the :cpp:func:`lammps_extract_atom`
+    function of the C-library interface. Its documentation includes a
+    list of the supported keywords and their data types.
+    Since Python needs to know the data type to be able to interpret
+    the result, by default, this function will try to auto-detect the data type
+    by asking the library. You can also force a specific data type by setting ``dtype``
+    to one of the :ref:`data type <py_datatype_constants>` constants defined in the
+    :py:mod:`lammps` module.
+    This function returns ``None`` if either the keyword is not
+    recognized, or an invalid data type constant is used.
+
+    .. note::
+
+       While the returned arrays of per-atom data are dimensioned
+       for the range [0:nmax] - as is the underlying storage -
+       the data is usually only valid for the range of [0:nlocal],
+       unless the property of interest is also updated for ghost
+       atoms.  In some cases, this depends on a LAMMPS setting, see
+       for example :doc:`comm_modify vel yes <comm_modify>`.
+
+    :param name: name of the property
+    :type name:  string
+    :param dtype: data type of the returned data (see :ref:`py_datatype_constants`)
+    :type dtype:  int, optional
+    :return: requested data or ``None``
+    :rtype: ctypes.POINTER(ctypes.c_int32), ctypes.POINTER(ctypes.POINTER(ctypes.c_int32)),
+            ctypes.POINTER(ctypes.c_int64), ctypes.POINTER(ctypes.POINTER(ctypes.c_int64)),
+            ctypes.POINTER(ctypes.c_double), ctypes.POINTER(ctypes.POINTER(ctypes.c_double)),
+            or NoneType
+    """
+    if dtype == LAMMPS_AUTODETECT:
+      dtype = self.extract_atom_datatype(name)
+
+    if name: name = name.encode()
+    else: return None
+
+    if dtype == LAMMPS_INT:
+      self.lib.lammps_extract_atom.restype = POINTER(c_int32)
+    elif dtype == LAMMPS_INT_2D:
+      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int32))
+    elif dtype == LAMMPS_DOUBLE:
+      self.lib.lammps_extract_atom.restype = POINTER(c_double)
+    elif dtype == LAMMPS_DOUBLE_2D:
+      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_double))
+    elif dtype == LAMMPS_INT64:
+      self.lib.lammps_extract_atom.restype = POINTER(c_int64)
+    elif dtype == LAMMPS_INT64_2D:
+      self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int64))
+    else: return None
+
+    ptr = self.lib.lammps_extract_atom(self.lmp, name)
+    if ptr: return ptr
+    else:   return None
+
+
+  # -------------------------------------------------------------------------
+
+  def extract_compute(self,cid,cstyle,ctype):
+    """Retrieve data from a LAMMPS compute
+
+    This is a wrapper around the :cpp:func:`lammps_extract_compute`
+    function of the C-library interface.
+    This function returns ``None`` if either the compute id is not
+    recognized, or an invalid combination of :ref:`cstyle <py_style_constants>`
+    and :ref:`ctype <py_type_constants>` constants is used. The
+    names and functionality of the constants are the same as for
+    the corresponding C-library function.  For requests to return
+    a scalar or a size, the value is returned, otherwise a pointer.
+
+    :param cid: compute ID
+    :type cid:  string
+    :param cstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
+    :type cstyle:  int
+    :param ctype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
+    :type ctype:  int
+    :return: requested data as scalar, pointer to 1d or 2d double array, or None
+    :rtype: c_double, ctypes.POINTER(c_double), ctypes.POINTER(ctypes.POINTER(c_double)), or NoneType
+    """
+    if cid: cid = cid.encode()
+    else: return None
+
+    if ctype == LMP_TYPE_SCALAR:
+      if cstyle == LMP_STYLE_GLOBAL:
+        self.lib.lammps_extract_compute.restype = POINTER(c_double)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+        return ptr[0]
+      elif cstyle == LMP_STYLE_ATOM:
+        return None
+      elif cstyle == LMP_STYLE_LOCAL:
+        self.lib.lammps_extract_compute.restype = POINTER(c_int)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+        return ptr[0]
+
+    elif ctype == LMP_TYPE_VECTOR:
+      self.lib.lammps_extract_compute.restype = POINTER(c_double)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+      return ptr
+
+    elif ctype == LMP_TYPE_ARRAY:
+      self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double))
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+      return ptr
+
+    elif ctype == LMP_SIZE_COLS:
+      if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_ATOM or cstyle == LMP_STYLE_LOCAL:
+        self.lib.lammps_extract_compute.restype = POINTER(c_int)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+        return ptr[0]
+
+    elif ctype == LMP_SIZE_VECTOR or ctype == LMP_SIZE_ROWS:
+      if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_LOCAL:
+        self.lib.lammps_extract_compute.restype = POINTER(c_int)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
+        return ptr[0]
+
+    return None
+
+  # -------------------------------------------------------------------------
+  # extract fix info
+  # in case of global data, free memory for 1 double via lammps_free()
+  # double was allocated by library interface function
+
+  def extract_fix(self,fid,fstyle,ftype,nrow=0,ncol=0):
+    """Retrieve data from a LAMMPS fix
+
+    This is a wrapper around the :cpp:func:`lammps_extract_fix`
+    function of the C-library interface.
+    This function returns ``None`` if either the fix id is not
+    recognized, or an invalid combination of :ref:`fstyle <py_style_constants>`
+    and :ref:`ftype <py_type_constants>` constants is used. The
+    names and functionality of the constants are the same as for
+    the corresponding C-library function.  For requests to return
+    a scalar or a size, the value is returned, also when accessing
+    global vectors or arrays, otherwise a pointer.
+
+    :param fid: fix ID
+    :type fid:  string
+    :param fstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
+    :type fstyle:  int
+    :param ftype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
+    :type ftype:  int
+    :param nrow: index of global vector element or row index of global array element
+    :type nrow:  int
+    :param ncol: column index of global array element
+    :type ncol:  int
+    :return: requested data or None
+    :rtype: c_double, ctypes.POINTER(c_double), ctypes.POINTER(ctypes.POINTER(c_double)), or NoneType
+
+    """
+    if fid: fid = fid.encode()
+    else: return None
+
+    if fstyle == LMP_STYLE_GLOBAL:
+      if ftype in (LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
+        self.lib.lammps_extract_fix.restype = POINTER(c_double)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
+        result = ptr[0]
+        self.lib.lammps_free(ptr)
+        return result
+      elif ftype in (LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS):
+        self.lib.lammps_extract_fix.restype = POINTER(c_int)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
+        return ptr[0]
+      else:
+        return None
+
+    elif fstyle == LMP_STYLE_ATOM:
+      if ftype == LMP_TYPE_VECTOR:
+        self.lib.lammps_extract_fix.restype = POINTER(c_double)
+      elif ftype == LMP_TYPE_ARRAY:
+        self.lib.lammps_extract_fix.restype = POINTER(POINTER(c_double))
+      elif ftype == LMP_SIZE_COLS:
+        self.lib.lammps_extract_fix.restype = POINTER(c_int)
+      else:
+        return None
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
+      if ftype == LMP_SIZE_COLS:
+        return ptr[0]
+      else:
+        return ptr
+
+    elif fstyle == LMP_STYLE_LOCAL:
+      if ftype == LMP_TYPE_VECTOR:
+        self.lib.lammps_extract_fix.restype = POINTER(c_double)
+      elif ftype == LMP_TYPE_ARRAY:
+        self.lib.lammps_extract_fix.restype = POINTER(POINTER(c_double))
+      elif ftype in (LMP_TYPE_SCALAR, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS):
+        self.lib.lammps_extract_fix.restype = POINTER(c_int)
+      else:
+        return None
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_fix(self.lmp,fid,fstyle,ftype,nrow,ncol)
+      if ftype in (LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
+        return ptr
+      else:
+        return ptr[0]
+    else:
+      return None
+
+  # -------------------------------------------------------------------------
+  # extract variable info
+  # free memory for 1 double or 1 vector of doubles via lammps_free()
+  # for vector, must copy nlocal returned values to local c_double vector
+  # memory was allocated by library interface function
+
+  def extract_variable(self, name, group=None, vartype=LMP_VAR_EQUAL):
+    """ Evaluate a LAMMPS variable and return its data
+
+    This function is a wrapper around the function
+    :cpp:func:`lammps_extract_variable` of the C-library interface,
+    evaluates variable name and returns a copy of the computed data.
+    The memory temporarily allocated by the C-interface is deleted
+    after the data is copied to a Python variable or list.
+    The variable must be either an equal-style (or equivalent)
+    variable or an atom-style variable. The variable type has to
+    provided as ``vartype`` parameter which may be one of two constants:
+    ``LMP_VAR_EQUAL`` or ``LMP_VAR_ATOM``; it defaults to
+    equal-style variables.
+    The group parameter is only used for atom-style variables and
+    defaults to the group "all" if set to ``None``, which is the default.
+
+    :param name: name of the variable to execute
+    :type name: string
+    :param group: name of group for atom-style variable
+    :type group: string, only for atom-style variables
+    :param vartype: type of variable, see :ref:`py_vartype_constants`
+    :type vartype: int
+    :return: the requested data
+    :rtype: c_double, (c_double), or NoneType
+    """
+    if name: name = name.encode()
+    else: return None
+    if group: group = group.encode()
+    if vartype == LMP_VAR_EQUAL:
+      self.lib.lammps_extract_variable.restype = POINTER(c_double)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
+      if ptr: result = ptr[0]
+      else: return None
+      self.lib.lammps_free(ptr)
+      return result
+    elif vartype == LMP_VAR_ATOM:
+      nlocal = self.extract_global("nlocal")
+      result = (c_double*nlocal)()
+      self.lib.lammps_extract_variable.restype = POINTER(c_double)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
+      if ptr:
+        for i in range(nlocal): result[i] = ptr[i]
+        self.lib.lammps_free(ptr)
+      else: return None
+      return result
+    return None
+
+  # -------------------------------------------------------------------------
+
+  def flush_buffers(self):
+    """Flush output buffers
+
+    This is a wrapper around the :cpp:func:`lammps_flush_buffers`
+    function of the C-library interface.
+    """
+    self.lib.lammps_flush_buffers(self.lmp)
+
+  # -------------------------------------------------------------------------
+
+  def set_variable(self,name,value):
+    """Set a new value for a LAMMPS string style variable
+
+    This is a wrapper around the :cpp:func:`lammps_set_variable`
+    function of the C-library interface.
+
+    :param name: name of the variable
+    :type name: string
+    :param value: new variable value
+    :type value: any. will be converted to a string
+    :return: either 0 on success or -1 on failure
+    :rtype: int
+    """
+    if name: name = name.encode()
+    else: return -1
+    if value: value = str(value).encode()
+    else: return -1
+    with ExceptionCheck(self):
+      return self.lib.lammps_set_variable(self.lmp,name,value)
+
+  # -------------------------------------------------------------------------
+
+  # return vector of atom properties gathered across procs
+  # 3 variants to match src/library.cpp
+  # name = atom property recognized by LAMMPS in atom->extract()
+  # dtype = 0 for integer values, 1 for double values
+  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
+  # returned data is a 1d vector - doc how it is ordered?
+  # NOTE: need to insure are converting to/from correct Python type
+  #   e.g. for Python list or NumPy or ctypes
+
+  def gather_atoms(self,name,dtype,count):
+    if name: name = name.encode()
+    natoms = self.get_natoms()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather_atoms(self.lmp,name,dtype,count,data)
+      elif dtype == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather_atoms(self.lmp,name,dtype,count,data)
+      else:
+        return None
+    return data
+
+  # -------------------------------------------------------------------------
+
+  def gather_atoms_concat(self,name,dtype,count):
+    if name: name = name.encode()
+    natoms = self.get_natoms()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather_atoms_concat(self.lmp,name,dtype,count,data)
+      elif dtype == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather_atoms_concat(self.lmp,name,dtype,count,data)
+      else:
+          return None
+    return data
+
+  def gather_atoms_subset(self,name,dtype,count,ndata,ids):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*ndata)*c_int)()
+        self.lib.lammps_gather_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
+      elif dtype == 1:
+        data = ((count*ndata)*c_double)()
+        self.lib.lammps_gather_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
+      else:
+        return None
+    return data
+
+  # -------------------------------------------------------------------------
+
+  # scatter vector of atom properties across procs
+  # 2 variants to match src/library.cpp
+  # name = atom property recognized by LAMMPS in atom->extract()
+  # type = 0 for integer values, 1 for double values
+  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
+  # assume data is of correct type and length, as created by gather_atoms()
+  # NOTE: need to insure are converting to/from correct Python type
+  #   e.g. for Python list or NumPy or ctypes
+
+  def scatter_atoms(self,name,dtype,count,data):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter_atoms(self.lmp,name,dtype,count,data)
+
+  # -------------------------------------------------------------------------
+
+  def scatter_atoms_subset(self,name,dtype,count,ndata,ids,data):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter_atoms_subset(self.lmp,name,dtype,count,ndata,ids,data)
+
+
+  # -------------------------------------------------------------------------
+
+  def gather_bonds(self):
+    """Retrieve global list of bonds
+
+    This is a wrapper around the :cpp:func:`lammps_gather_bonds`
+    function of the C-library interface.
+
+    This function returns a tuple with the number of bonds and a
+    flat list of ctypes integer values with the bond type, bond atom1,
+    bond atom2 for each bond.
+
+    .. versionadded:: 28Jul2021
+
+    :return: a tuple with the number of bonds and a list of c_int or c_long
+    :rtype: (int, 3*nbonds*c_tagint)
+    """
+    nbonds = self.extract_global("nbonds")
+    with ExceptionCheck(self):
+        data = ((3*nbonds)*self.c_tagint)()
+        self.lib.lammps_gather_bonds(self.lmp,data)
+        return nbonds,data
+
+  # -------------------------------------------------------------------------
+
+  # return vector of atom/compute/fix properties gathered across procs
+  # 3 variants to match src/library.cpp
+  # name = atom property recognized by LAMMPS in atom->extract()
+  # type = 0 for integer values, 1 for double values
+  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
+  # returned data is a 1d vector - doc how it is ordered?
+  # NOTE: need to insure are converting to/from correct Python type
+  #   e.g. for Python list or NumPy or ctypes
+  def gather(self,name,dtype,count):
+    if name: name = name.encode()
+    natoms = self.get_natoms()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather(self.lmp,name,dtype,count,data)
+      elif dtype == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather(self.lmp,name,dtype,count,data)
+      else:
+        return None
+    return data
+
+  def gather_concat(self,name,dtype,count):
+    if name: name = name.encode()
+    natoms = self.get_natoms()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather_concat(self.lmp,name,dtype,count,data)
+      elif dtype == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather_concat(self.lmp,name,dtype,count,data)
+      else:
+        return None
+    return data
+
+  def gather_subset(self,name,dtype,count,ndata,ids):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      if dtype == 0:
+        data = ((count*ndata)*c_int)()
+        self.lib.lammps_gather_subset(self.lmp,name,dtype,count,ndata,ids,data)
+      elif dtype == 1:
+        data = ((count*ndata)*c_double)()
+        self.lib.lammps_gather_subset(self.lmp,name,dtype,count,ndata,ids,data)
+      else:
+        return None
+    return data
+
+  # scatter vector of atom/compute/fix properties across procs
+  # 2 variants to match src/library.cpp
+  # name = atom property recognized by LAMMPS in atom->extract()
+  # type = 0 for integer values, 1 for double values
+  # count = number of per-atom valus, 1 for type or charge, 3 for x or f
+  # assume data is of correct type and length, as created by gather_atoms()
+  # NOTE: need to insure are converting to/from correct Python type
+  #   e.g. for Python list or NumPy or ctypes
+
+  def scatter(self,name,dtype,count,data):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter(self.lmp,name,dtype,count,data)
+
+  def scatter_subset(self,name,dtype,count,ndata,ids,data):
+    if name: name = name.encode()
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter_subset(self.lmp,name,dtype,count,ndata,ids,data)
+
+   # -------------------------------------------------------------------------
+
+  def encode_image_flags(self,ix,iy,iz):
+    """ convert 3 integers with image flags for x-, y-, and z-direction
+    into a single integer like it is used internally in LAMMPS
+
+    This method is a wrapper around the :cpp:func:`lammps_encode_image_flags`
+    function of library interface.
+
+    :param ix: x-direction image flag
+    :type  ix: int
+    :param iy: y-direction image flag
+    :type  iy: int
+    :param iz: z-direction image flag
+    :type  iz: int
+    :return: encoded image flags
+    :rtype: lammps.c_imageint
+    """
+    return self.lib.lammps_encode_image_flags(ix,iy,iz)
+
+  # -------------------------------------------------------------------------
+
+  def decode_image_flags(self,image):
+    """ Convert encoded image flag integer into list of three regular integers.
+
+    This method is a wrapper around the :cpp:func:`lammps_decode_image_flags`
+    function of library interface.
+
+    :param image: encoded image flags
+    :type image:  lammps.c_imageint
+    :return: list of three image flags in x-, y-, and z- direction
+    :rtype: list of 3 int
+    """
+
+    flags = (c_int*3)()
+    self.lib.lammps_decode_image_flags(image,byref(flags))
+
+    return [int(i) for i in flags]
+
+  # -------------------------------------------------------------------------
+
+  # create N atoms on all procs
+  # N = global number of atoms
+  # id = ID of each atom (optional, can be None)
+  # type = type of each atom (1 to Ntypes) (required)
+  # x = coords of each atom as (N,3) array (required)
+  # v = velocity of each atom as (N,3) array (optional, can be None)
+  # NOTE: how could we insure are passing correct type to LAMMPS
+  #   e.g. for Python list or NumPy, etc
+  #   ditto for gather_atoms() above
+
+  def create_atoms(self,n,id,type,x,v=None,image=None,shrinkexceed=False):
+    """
+    Create N atoms from list of coordinates and properties
+
+    This function is a wrapper around the :cpp:func:`lammps_create_atoms`
+    function of the C-library interface, and the behavior is similar except
+    that the *v*, *image*, and *shrinkexceed* arguments are optional and
+    default to *None*, *None*, and *False*, respectively. With *None* being
+    equivalent to a ``NULL`` pointer in C.
+
+    The lists of coordinates, types, atom IDs, velocities, image flags can
+    be provided in any format that may be converted into the required
+    internal data types.  Also the list may contain more than *N* entries,
+    but not fewer.  In the latter case, the function will return without
+    attempting to create atoms.  You may use the :py:func:`encode_image_flags
+    <lammps.encode_image_flags>` method to properly combine three integers
+    with image flags into a single integer.
+
+    :param n: number of atoms for which data is provided
+    :type n: int
+    :param id: list of atom IDs with at least n elements or None
+    :type id: list of lammps.tagint
+    :param type: list of atom types
+    :type type: list of int
+    :param x: list of coordinates for x-, y-, and z (flat list of 3n entries)
+    :type x: list of float
+    :param v: list of velocities for x-, y-, and z (flat list of 3n entries) or None (optional)
+    :type v: list of float
+    :param image: list of encoded image flags (optional)
+    :type image: list of lammps.imageint
+    :param shrinkexceed: whether to expand shrink-wrap boundaries if atoms are outside the box (optional)
+    :type shrinkexceed: bool
+    :return: number of atoms created. 0 if insufficient or invalid data
+    :rtype: int
+    """
+    if id is not None:
+      id_lmp = (self.c_tagint*n)()
+      try:
+        id_lmp[:] = id[0:n]
+      except ValueError:
+        return 0
+    else:
+      id_lmp = None
+
+    type_lmp = (c_int*n)()
+    try:
+      type_lmp[:] = type[0:n]
+    except ValueError:
+      return 0
+
+    three_n = 3*n
+    x_lmp = (c_double*three_n)()
+    try:
+      x_lmp[:] = x[0:three_n]
+    except ValueError:
+      return 0
+
+    if v is not None:
+      v_lmp = (c_double*(three_n))()
+      try:
+        v_lmp[:] = v[0:three_n]
+      except ValueError:
+        return 0
+    else:
+      v_lmp = None
+
+    if image is not None:
+      img_lmp = (self.c_imageint*n)()
+      try:
+        img_lmp[:] = image[0:n]
+      except ValueError:
+        return 0
+    else:
+      img_lmp = None
+
+    if shrinkexceed:
+      se_lmp = 1
+    else:
+      se_lmp = 0
+
+    self.lib.lammps_create_atoms.argtypes = [c_void_p, c_int, POINTER(self.c_tagint*n),
+                                     POINTER(c_int*n), POINTER(c_double*three_n),
+                                     POINTER(c_double*three_n),
+                                     POINTER(self.c_imageint*n), c_int]
+    with ExceptionCheck(self):
+      return self.lib.lammps_create_atoms(self.lmp, n, id_lmp, type_lmp, x_lmp, v_lmp, img_lmp, se_lmp)
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_mpi_support(self):
+    """ Report whether the LAMMPS shared library was compiled with a
+    real MPI library or in serial.
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_mpi_support`
+    function of the library interface.
+
+    :return: False when compiled with MPI STUBS, otherwise True
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_mpi_support() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def is_running(self):
+    """ Report whether being called from a function during a run or a minimization
+
+    Various LAMMPS commands must not be called during an ongoing
+    run or minimization.  This property allows to check for that.
+    This is a wrapper around the :cpp:func:`lammps_is_running`
+    function of the library interface.
+
+    .. versionadded:: 9Oct2020
+
+    :return: True when called during a run otherwise false
+    :rtype: bool
+    """
+    return self.lib.lammps_is_running(self.lmp) == 1
+
+  # -------------------------------------------------------------------------
+
+  def force_timeout(self):
+    """ Trigger an immediate timeout, i.e. a "soft stop" of a run.
+
+    This function allows to cleanly stop an ongoing run or minimization
+    at the next loop iteration.
+    This is a wrapper around the :cpp:func:`lammps_force_timeout`
+    function of the library interface.
+
+    .. versionadded:: 9Oct2020
+    """
+    self.lib.lammps_force_timeout(self.lmp)
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_exceptions(self):
+    """ Report whether the LAMMPS shared library was compiled with C++
+    exceptions handling enabled
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_exceptions`
+    function of the library interface.
+
+    :return: state of C++ exception support
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_exceptions() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_gzip_support(self):
+    """ Report whether the LAMMPS shared library was compiled with support
+    for reading and writing compressed files through ``gzip``.
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_gzip_support`
+    function of the library interface.
+
+    :return: state of gzip support
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_gzip_support() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_png_support(self):
+    """ Report whether the LAMMPS shared library was compiled with support
+    for writing images in PNG format.
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_png_support`
+    function of the library interface.
+
+    :return: state of PNG support
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_png_support() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_jpeg_support(self):
+    """ Report whether the LAMMPS shared library was compiled with support
+    for writing images in JPEG format.
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_jpeg_support`
+    function of the library interface.
+
+    :return: state of JPEG support
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_jpeg_support() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_ffmpeg_support(self):
+    """ State of support for writing movies with ``ffmpeg`` in the LAMMPS shared library
+
+    This is a wrapper around the :cpp:func:`lammps_config_has_ffmpeg_support`
+    function of the library interface.
+
+    :return: state of ffmpeg support
+    :rtype: bool
+    """
+    return self.lib.lammps_config_has_ffmpeg_support() != 0
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def accelerator_config(self):
+    """ Return table with available accelerator configuration settings.
+
+    This is a wrapper around the :cpp:func:`lammps_config_accelerator`
+    function of the library interface which loops over all known packages
+    and categories and returns enabled features as a nested dictionary
+    with all enabled settings as list of strings.
+
+    :return: nested dictionary with all known enabled settings as list of strings
+    :rtype: dictionary
+    """
+
+    result = {}
+    for p in ['GPU', 'KOKKOS', 'INTEL', 'OPENMP']:
+      result[p] = {}
+      c = 'api'
+      result[p][c] = []
+      for s in ['cuda', 'hip', 'phi', 'pthreads', 'opencl', 'openmp', 'serial']:
+        if self.lib.lammps_config_accelerator(p.encode(),c.encode(),s.encode()):
+          result[p][c].append(s)
+      c = 'precision'
+      result[p][c] = []
+      for s in ['double', 'mixed', 'single']:
+        if self.lib.lammps_config_accelerator(p.encode(),c.encode(),s.encode()):
+          result[p][c].append(s)
+    return result
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def has_gpu_device(self):
+    """ Availability of GPU package compatible device
+
+    This is a wrapper around the :cpp:func:`lammps_has_gpu_device`
+    function of the C library interface.
+
+    :return: True if a GPU package compatible device is present, otherwise False
+    :rtype: bool
+    """
+    return self.lib.lammps_has_gpu_device() != 0
+
+  # -------------------------------------------------------------------------
+
+  def get_gpu_device_info(self):
+    """Return a string with detailed information about any devices that are
+    usable by the GPU package.
+
+    This is a wrapper around the :cpp:func:`lammps_get_gpu_device_info` 
+    function of the C-library interface. 
+
+    :return: GPU device info string
+    :rtype:  string
+    """
+
+    sb = create_string_buffer(8192)
+    self.lib.lammps_get_gpu_device_info(sb,8192)
+    return sb.value.decode()
+
+  # -------------------------------------------------------------------------
+
+  @property
+  def installed_packages(self):
+    """ List of the names of enabled packages in the LAMMPS shared library
+
+    This is a wrapper around the functions :cpp:func:`lammps_config_package_count`
+    and :cpp:func`lammps_config_package_name` of the library interface.
+
+    :return
+    """
+    if self._installed_packages is None:
+      self._installed_packages = []
+      npackages = self.lib.lammps_config_package_count()
+      sb = create_string_buffer(100)
+      for idx in range(npackages):
+        self.lib.lammps_config_package_name(idx, sb, 100)
+        self._installed_packages.append(sb.value.decode())
+    return self._installed_packages
+
+  # -------------------------------------------------------------------------
+
+  def has_style(self, category, name):
+    """Returns whether a given style name is available in a given category
+
+    This is a wrapper around the function :cpp:func:`lammps_has_style`
+    of the library interface.
+
+    :param category: name of category
+    :type  category: string
+    :param name: name of the style
+    :type  name: string
+
+    :return: true if style is available in given category
+    :rtype:  bool
+    """
+    return self.lib.lammps_has_style(self.lmp, category.encode(), name.encode()) != 0
+
+  # -------------------------------------------------------------------------
+
+  def available_styles(self, category):
+    """Returns a list of styles available for a given category
+
+    This is a wrapper around the functions :cpp:func:`lammps_style_count()`
+    and :cpp:func:`lammps_style_name()` of the library interface.
+
+    :param category: name of category
+    :type  category: string
+
+    :return: list of style names in given category
+    :rtype:  list
+    """
+    if self._available_styles is None:
+      self._available_styles = {}
+
+    if category not in self._available_styles:
+      self._available_styles[category] = []
+      with ExceptionCheck(self):
+        nstyles = self.lib.lammps_style_count(self.lmp, category.encode())
+      sb = create_string_buffer(100)
+      for idx in range(nstyles):
+        with ExceptionCheck(self):
+          self.lib.lammps_style_name(self.lmp, category.encode(), idx, sb, 100)
+        self._available_styles[category].append(sb.value.decode())
+    return self._available_styles[category]
+
+  # -------------------------------------------------------------------------
+
+  def has_id(self, category, name):
+    """Returns whether a given ID name is available in a given category
+
+    This is a wrapper around the function :cpp:func:`lammps_has_id`
+    of the library interface.
+
+    .. versionadded:: 9Oct2020
+
+    :param category: name of category
+    :type  category: string
+    :param name: name of the ID
+    :type  name: string
+
+    :return: true if ID is available in given category
+    :rtype:  bool
+    """
+    return self.lib.lammps_has_id(self.lmp, category.encode(), name.encode()) != 0
+
+  # -------------------------------------------------------------------------
+
+  def available_ids(self, category):
+    """Returns a list of IDs available for a given category
+
+    This is a wrapper around the functions :cpp:func:`lammps_id_count()`
+    and :cpp:func:`lammps_id_name()` of the library interface.
+
+    .. versionadded:: 9Oct2020
+
+    :param category: name of category
+    :type  category: string
+
+    :return: list of id names in given category
+    :rtype:  list
+    """
+
+    categories = ['compute','dump','fix','group','molecule','region','variable']
+    available_ids = []
+    if category in categories:
+      num = self.lib.lammps_id_count(self.lmp, category.encode())
+      sb = create_string_buffer(100)
+      for idx in range(num):
+        self.lib.lammps_id_name(self.lmp, category.encode(), idx, sb, 100)
+        available_ids.append(sb.value.decode())
+    return available_ids
+
+  # -------------------------------------------------------------------------
+
+  def available_plugins(self, category):
+    """Returns a list of plugins available for a given category
+
+    This is a wrapper around the functions :cpp:func:`lammps_plugin_count()`
+    and :cpp:func:`lammps_plugin_name()` of the library interface.
+
+    .. versionadded:: 10Mar2021
+
+    :return: list of style/name pairs of loaded plugins
+    :rtype:  list
+    """
+
+    available_plugins = []
+    num = self.lib.lammps_plugin_count(self.lmp)
+    sty = create_string_buffer(100)
+    nam = create_string_buffer(100)
+    for idx in range(num):
+      self.lib.lammps_plugin_name(idx, sty, nam, 100)
+      available_plugins.append([sty.value.decode(), nam.value.decode()])
+    return available_plugins
+
+  # -------------------------------------------------------------------------
+
+  def set_fix_external_callback(self, fix_id, callback, caller=None):
+    """Set the callback function for a fix external instance with a given fix ID.
+
+    Optionally also set a reference to the calling object.
+
+    This is a wrapper around the :cpp:func:`lammps_set_fix_external_callback` function
+    of the C-library interface.  However this is set up to call a Python function with
+    the following arguments.
+
+    .. code-block: python
+
+       def func(object, ntimestep, nlocal, tag, x, f):
+
+    - object is the value of the "caller" argument
+    - ntimestep is the current timestep
+    - nlocal is the number of local atoms on the current MPI process
+    - tag is a 1d NumPy array of integers representing the atom IDs of the local atoms
+    - x is a 2d NumPy array of doubles of the coordinates of the local atoms
+    - f is a 2d NumPy array of doubles of the forces on the local atoms that will be added
+
+    .. versionchanged:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param callback: Python function that will be called from fix external
+    :type: function
+    :param caller: reference to some object passed to the callback function
+    :type: object, optional
+    """
+    import numpy as np
+
+    def callback_wrapper(caller, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr):
+      tag = self.numpy.iarray(self.c_tagint, tag_ptr, nlocal, 1)
+      x   = self.numpy.darray(x_ptr, nlocal, 3)
+      f   = self.numpy.darray(fext_ptr, nlocal, 3)
+      callback(caller, ntimestep, nlocal, tag, x, f)
+
+    cFunc   = self.FIX_EXTERNAL_CALLBACK_FUNC(callback_wrapper)
+    cCaller = caller
+
+    self.callback[fix_id] = { 'function': cFunc, 'caller': caller }
+    with ExceptionCheck(self):
+      self.lib.lammps_set_fix_external_callback(self.lmp, fix_id.encode(), cFunc, cCaller)
+
+  # -------------------------------------------------------------------------
+
+  def fix_external_get_force(self, fix_id):
+    """Get access to the array with per-atom forces of a fix external instance with a given fix ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_get_force` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :return: requested data
+    :rtype: ctypes.POINTER(ctypes.POINTER(ctypes.double))
+    """
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_get_force(self.lmp, fix_id.encode())
+
+  # -------------------------------------------------------------------------
+
+  def fix_external_set_energy_global(self, fix_id, eng):
+    """Set the global energy contribution for a fix external instance with the given ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_global` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param eng:     potential energy value to be added by fix external
+    :type: float
+    """
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_energy_global(self.lmp, fix_id.encode(), eng)
+
+  # -------------------------------------------------------------------------
+
+  def fix_external_set_virial_global(self, fix_id, virial):
+    """Set the global virial contribution for a fix external instance with the given ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_global` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param eng:     list of 6 floating point numbers with the virial to be added by fix external
+    :type: float
+    """
+
+    cvirial = (6*c_double)(*virial)
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_virial_global(self.lmp, fix_id.encode(), cvirial)
+
+  # -------------------------------------------------------------------------
+
+  def fix_external_set_energy_peratom(self, fix_id, eatom):
+    """Set the per-atom energy contribution for a fix external instance with the given ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_peratom` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param eatom:   list of potential energy values for local atoms to be added by fix external
+    :type: float
+    """
+
+    nlocal = self.extract_setting('nlocal')
+    if len(eatom) < nlocal:
+      raise Exception('per-atom energy list length must be at least nlocal')
+    ceatom = (nlocal*c_double)(*eatom)
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_energy_peratom(self.lmp, fix_id.encode(), ceatom)
+
+  # -------------------------------------------------------------------------
+
+  def fix_external_set_virial_peratom(self, fix_id, vatom):
+    """Set the per-atom virial contribution for a fix external instance with the given ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_peratom` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param vatom:     list of natoms lists with 6 floating point numbers to be added by fix external
+    :type: float
+    """
+
+    # copy virial data to C compatible buffer
+    nlocal = self.extract_setting('nlocal')
+    if len(vatom) < nlocal:
+      raise Exception('per-atom virial first dimension must be at least nlocal')
+    if len(vatom[0]) != 6:
+      raise Exception('per-atom virial second dimension must be 6')
+    vbuf = (c_double * 6)
+    vptr = POINTER(c_double)
+    c_virial = (vptr * nlocal)()
+    for i in range(nlocal):
+        c_virial[i] = vbuf()
+        for j in range(6):
+          c_virial[i][j] = vatom[i][j]
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_virial_peratom(self.lmp, fix_id.encode(), c_virial)
+
+  # -------------------------------------------------------------------------
+  def fix_external_set_vector_length(self, fix_id, length):
+    """Set the vector length for a global vector stored with fix external for analysis
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector_length` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param length:  length of the global vector
+    :type: int
+    """
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_vector_length(self.lmp, fix_id.encode(), length)
+
+  # -------------------------------------------------------------------------
+  def fix_external_set_vector(self, fix_id, idx, val):
+    """Store a global vector value for a fix external instance with the given ID.
+
+    This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector` function
+    of the C-library interface.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param idx:     1-based index of the value in the global vector
+    :type: int
+    :param val:     value to be stored in the global vector
+    :type: float
+    """
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_fix_external_set_vector(self.lmp, fix_id.encode(), idx, val)
+
+  # -------------------------------------------------------------------------
+
+  def get_neighlist(self, idx):
+    """Returns an instance of :class:`NeighList` which wraps access to the neighbor list with the given index
+
+    See :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist()>` if you want to use
+    NumPy arrays instead of ``c_int`` pointers.
+
+    :param idx: index of neighbor list
+    :type  idx: int
+    :return: an instance of :class:`NeighList` wrapping access to neighbor list data
+    :rtype:  NeighList
+    """
+    if idx < 0:
+        return None
+    return NeighList(self, idx)
+
+  # -------------------------------------------------------------------------
+
+  def get_neighlist_size(self, idx):
+    """Return the number of elements in neighbor list with the given index
+
+    :param idx: neighbor list index
+    :type  idx: int
+    :return: number of elements in neighbor list with index idx
+    :rtype:  int
+     """
+    return self.lib.lammps_neighlist_num_elements(self.lmp, idx)
+
+  # -------------------------------------------------------------------------
+
+  def get_neighlist_element_neighbors(self, idx, element):
+    """Return data of neighbor list entry
+
+    :param element: neighbor list index
+    :type  element: int
+    :param element: neighbor list element index
+    :type  element: int
+    :return: tuple with atom local index, number of neighbors and array of neighbor local atom indices
+    :rtype:  (int, int, POINTER(c_int))
+    """
+    c_iatom = c_int()
+    c_numneigh = c_int()
+    c_neighbors = POINTER(c_int)()
+    self.lib.lammps_neighlist_element_neighbors(self.lmp, idx, element, byref(c_iatom), byref(c_numneigh), byref(c_neighbors))
+    return c_iatom.value, c_numneigh.value, c_neighbors
+
+  # -------------------------------------------------------------------------
+
+  def find_pair_neighlist(self, style, exact=True, nsub=0, reqid=0):
+    """Find neighbor list index of pair style neighbor list
+
+    Search for a neighbor list requested by a pair style instance that
+    matches "style".  If exact is True, the pair style name must match
+    exactly. If exact is False, the pair style name is matched against
+    "style" as regular expression or sub-string. If the pair style is a
+    hybrid pair style, the style is instead matched against the hybrid
+    sub-styles. If the same pair style is used as sub-style multiple
+    types, you must set nsub to a value n > 0 which indicates the nth
+    instance of that sub-style to be used (same as for the pair_coeff
+    command). The default value of 0 will fail to match in that case.
+
+    Once the pair style instance has been identified, it may have
+    requested multiple neighbor lists. Those are uniquely identified by
+    a request ID > 0 as set by the pair style. Otherwise the request
+    ID is 0.
+
+    :param style: name of pair style that should be searched for
+    :type  style: string
+    :param exact: controls whether style should match exactly or only must be contained in pair style name, defaults to True
+    :type  exact: bool, optional
+    :param nsub:  match nsub-th hybrid sub-style, defaults to 0
+    :type  nsub:  int, optional
+    :param reqid: list request id, > 0 in case there are more than one, defaults to 0
+    :type  reqid:   int, optional
+    :return: neighbor list index if found, otherwise -1
+    :rtype:  int
+
+    """
+    style = style.encode()
+    exact = int(exact)
+    idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, exact, nsub, reqid)
+    return idx
+
+  # -------------------------------------------------------------------------
+
+  def find_fix_neighlist(self, fixid, reqid=0):
+    """Find neighbor list index of fix neighbor list
+
+    The fix instance requesting the neighbor list is uniquely identified
+    by the fix ID.  In case the fix has requested multiple neighbor
+    lists, those are uniquely identified by a request ID > 0 as set by
+    the fix.  Otherwise the request ID is 0 (the default).
+
+    :param fixid: name of fix
+    :type  fixid: string
+    :param reqid:   id of neighbor list request, in case there are more than one request, defaults to 0
+    :type  reqid:   int, optional
+    :return: neighbor list index if found, otherwise -1
+    :rtype:  int
+
+    """
+    fixid = fixid.encode()
+    idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, reqid)
+    return idx
+
+  # -------------------------------------------------------------------------
+
+  def find_compute_neighlist(self, computeid, reqid=0):
+    """Find neighbor list index of compute neighbor list
+
+    The compute instance requesting the neighbor list is uniquely
+    identified by the compute ID.  In case the compute has requested
+    multiple neighbor lists, those are uniquely identified by a request
+    ID > 0 as set by the compute.  Otherwise the request ID is 0 (the
+    default).
+
+    :param computeid: name of compute
+    :type  computeid: string
+    :param reqid:   index of neighbor list request, in case there are more than one request, defaults to 0
+    :type  reqid:   int, optional
+    :return: neighbor list index if found, otherwise -1
+    :rtype:  int
+
+    """
+    computeid = computeid.encode()
+    idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, reqid)
+    return idx
diff --git a/python/lammps/data.py b/python/lammps/data.py
new file mode 100644
index 0000000000..731a8c514a
--- /dev/null
+++ b/python/lammps/data.py
@@ -0,0 +1,92 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+################################################################################
+# LAMMPS data structures
+# Written by Richard Berger <richard.berger@temple.edu>
+################################################################################
+
+class NeighList(object):
+    """This is a wrapper class that exposes the contents of a neighbor list.
+
+    It can be used like a regular Python list. Each element is a tuple of:
+
+    * the atom local index
+    * its number of neighbors
+    * and a pointer to an c_int array containing local atom indices of its
+      neighbors
+
+    Internally it uses the lower-level LAMMPS C-library interface.
+
+    :param lmp: reference to instance of :py:class:`lammps`
+    :type  lmp: lammps
+    :param idx: neighbor list index
+    :type  idx: int
+    """
+    def __init__(self, lmp, idx):
+        self.lmp = lmp
+        self.idx = idx
+
+    def __str__(self):
+        return "Neighbor List ({} atoms)".format(self.size)
+
+    def __repr__(self):
+        return self.__str__()
+
+    @property
+    def size(self):
+        """
+        :return: number of elements in neighbor list
+        """
+        return self.lmp.get_neighlist_size(self.idx)
+
+    def get(self, element):
+        """
+        Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list
+
+        :return: tuple with atom local index, number of neighbors and ctypes pointer to neighbor's local atom indices
+        :rtype:  (int, int, ctypes.POINTER(c_int))
+        """
+        iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element)
+        return iatom, numneigh, neighbors
+
+    # the methods below implement the iterator interface, so NeighList can be used like a regular Python list
+
+    def __getitem__(self, element):
+        return self.get(element)
+
+    def __len__(self):
+        return self.size
+
+    def __iter__(self):
+        inum = self.size
+
+        for ii in range(inum):
+            yield self.get(ii)
+
+    def find(self, iatom):
+        """
+        Find the neighbor list for a specific (local) atom iatom.
+        If there is no list for iatom, (-1, None) is returned.
+
+        :return: tuple with number of neighbors and ctypes pointer to neighbor's local atom indices
+        :rtype:  (int, ctypes.POINTER(c_int))
+        """
+
+        inum = self.size
+        for ii in range(inum):
+            idx, numneigh, neighbors = self.get(ii)
+            if idx == iatom:
+                return numneigh, neighbors
+
+        return -1, None
diff --git a/python/lammps/formats.py b/python/lammps/formats.py
new file mode 100644
index 0000000000..b7c267466f
--- /dev/null
+++ b/python/lammps/formats.py
@@ -0,0 +1,227 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+################################################################################
+# LAMMPS output formats
+# Written by Richard Berger <richard.berger@temple.edu>
+# and Axel Kohlmeyer <akohlmey@gmail.com>
+################################################################################
+
+import re
+
+has_yaml = False
+try:
+  import yaml
+  has_yaml = True
+  try:
+    from yaml import CSafeLoader as Loader
+  except ImportError:
+    from yaml import SafeLoader as Loader
+except ImportError:
+  # ignore here, raise an exception when trying to parse yaml instead
+  pass
+
+class LogFile:
+  """Reads LAMMPS log files and extracts the thermo information
+
+  It supports the line, multi, and yaml thermo output styles.
+
+  :param filename: path to log file
+  :type  filename: str
+
+  :ivar runs: List of LAMMPS runs in log file. Each run is a dictionary with
+              thermo fields as keys, storing the values over time
+  :ivar errors: List of error lines in log file
+  """
+
+  STYLE_DEFAULT = 0
+  STYLE_MULTI   = 1
+  STYLE_YAML    = 2
+
+  def __init__(self, filename):
+    alpha = re.compile(r'[a-df-zA-DF-Z]') # except e or E for floating-point numbers
+    kvpairs = re.compile(r'([a-zA-Z_0-9]+)\s+=\s*([0-9\.eE\-]+)')
+    style = LogFile.STYLE_DEFAULT
+    yamllog = ""
+    self.runs = []
+    self.errors = []
+    with open(filename, 'rt') as f:
+        in_thermo = False
+        in_data_section = False
+        for line in f:
+            if "ERROR" in line or "exited on signal" in line:
+                self.errors.append(line)
+
+            elif re.match(r'^ *Step ', line):
+                in_thermo = True
+                in_data_section = True
+                keys = line.split()
+                current_run = {}
+                for k in keys:
+                    current_run[k] = []
+
+            elif re.match(r'^(keywords:.*$|data:$|---$|  - \[.*\]$)', line):
+                if not has_yaml:
+                  raise Exception('Cannot process YAML format logs without the PyYAML Python module')
+                style = LogFile.STYLE_YAML
+                yamllog += line;
+                current_run = {}
+
+            elif re.match(r'^\.\.\.$', line):
+                thermo = yaml.load(yamllog, Loader=Loader)
+                for k in thermo['keywords']:
+                    current_run[k] = []
+                for step in thermo['data']:
+                    icol = 0
+                    for k in thermo['keywords']:
+                        current_run[k].append(step[icol])
+                        icol += 1
+                self.runs.append(current_run)
+                yamllog = ""
+
+            elif re.match(r'^------* Step ', line):
+                if not in_thermo:
+                   current_run = {'Step': [], 'CPU': []}
+                in_thermo = True
+                in_data_section = True
+                style = LogFile.STYLE_MULTI
+                str_step, str_cpu = line.strip('-\n').split('-----')
+                step = float(str_step.split()[1])
+                cpu  = float(str_cpu.split('=')[1].split()[0])
+                current_run["Step"].append(step)
+                current_run["CPU"].append(cpu)
+
+            elif line.startswith('Loop time of'):
+                in_thermo = False
+                if style != LogFile.STYLE_YAML:
+                    self.runs.append(current_run)
+
+            elif in_thermo and in_data_section:
+                if style == LogFile.STYLE_DEFAULT:
+                    if alpha.search(line):
+                        continue
+                    for k, v in zip(keys, map(float, line.split())):
+                        current_run[k].append(v)
+
+                elif style == LogFile.STYLE_MULTI:
+                    if '=' not in line:
+                        in_data_section = False
+                        continue
+                    for k,v in kvpairs.findall(line):
+                        if k not in current_run:
+                            current_run[k] = [float(v)]
+                        else:
+                            current_run[k].append(float(v))
+
+class AvgChunkFile:
+  """Reads files generated by fix ave/chunk
+
+  :param filename: path to ave/chunk file
+  :type  filename: str
+
+  :ivar timesteps: List of timesteps stored in file
+  :ivar total_count: total count over time
+  :ivar chunks: List of chunks. Each chunk is a dictionary containing its ID, the coordinates, and the averaged quantities
+  """
+  def __init__(self, filename):
+    with open(filename, 'rt') as f:
+      timestep = None
+      chunks_read = 0
+
+      self.timesteps = []
+      self.total_count = []
+      self.chunks = []
+
+      for lineno, line in enumerate(f):
+        if lineno == 0:
+          if not line.startswith("# Chunk-averaged data for fix"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          parts = line.split()
+          self.fix_name = parts[5]
+          self.group_name = parts[8]
+          continue
+        elif lineno == 1:
+          if not line.startswith("# Timestep Number-of-chunks Total-count"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          continue
+        elif lineno == 2:
+          if not line.startswith("#"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          columns = line.split()[1:]
+          ndim = line.count("Coord")
+          compress = 'OrigID' in line
+          if ndim > 0:
+            coord_start = columns.index("Coord1")
+            coord_end   = columns.index("Coord%d" % ndim)
+            ncount_start = coord_end + 1
+            data_start = ncount_start + 1
+          else:
+            coord_start = None
+            coord_end = None
+            ncount_start = 2
+            data_start = 3
+          continue
+
+        parts = line.split()
+
+        if timestep is None:
+          timestep = int(parts[0])
+          num_chunks = int(parts[1])
+          total_count = float(parts[2])
+
+          self.timesteps.append(timestep)
+          self.total_count.append(total_count)
+
+          for i in range(num_chunks):
+            self.chunks.append({
+              'coord' : [],
+              'ncount' : []
+            })
+        elif chunks_read < num_chunks:
+          chunk = int(parts[0])
+          ncount = float(parts[ncount_start])
+
+          if compress:
+            chunk_id = int(parts[1])
+          else:
+            chunk_id = chunk
+
+          current = self.chunks[chunk_id - 1]
+          current['id'] = chunk_id
+          current['ncount'].append(ncount)
+
+          if ndim > 0:
+            coord = tuple(map(float, parts[coord_start:coord_end+1]))
+            current['coord'].append(coord)
+
+          for i, data_column in list(enumerate(columns))[data_start:]:
+            value = float(parts[i])
+
+            if data_column in current:
+              current[data_column].append(value)
+            else:
+              current[data_column] = [value]
+
+          chunks_read += 1
+          assert chunk == chunks_read
+        else:
+          # do not support changing number of chunks
+          if not (num_chunks == int(parts[1])):
+            raise Exception("Currently, changing numbers of chunks are not supported.")
+
+          timestep = int(parts[0])
+          total_count = float(parts[2])
+          chunks_read = 0
+
+          self.timesteps.append(timestep)
+          self.total_count.append(total_count)
diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
new file mode 100644
index 0000000000..57fe97d803
--- /dev/null
+++ b/python/lammps/mliap/__init__.py
@@ -0,0 +1,20 @@
+
+# Check compatiblity of this build with the python shared library.
+# If this fails, lammps will segfault because its library will
+# try to improperly start up a new interpreter.
+import sysconfig
+import ctypes
+library = sysconfig.get_config_vars('INSTSONAME')[0]
+try:
+    pylib = ctypes.CDLL(library)
+except OSError as e:
+    if pylib.endswith(".a"):
+        pylib.strip(".a") + ".so"
+        pylib = ctypes.CDLL(library)
+    else:
+        raise e
+if not pylib.Py_IsInitialized():
+    raise RuntimeError("This interpreter is not compatible with python-based mliap for LAMMPS.")
+del sysconfig, ctypes, library, pylib
+
+from .loader import load_model, activate_mliappy
diff --git a/python/lammps/mliap/loader.py b/python/lammps/mliap/loader.py
new file mode 100644
index 0000000000..dff791bfc1
--- /dev/null
+++ b/python/lammps/mliap/loader.py
@@ -0,0 +1,52 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+# ----------------------------------------------------------------------
+#   Contributing author: Nicholas Lubbers (LANL)
+# -------------------------------------------------------------------------
+
+
+import sys
+import importlib.util
+import importlib.machinery
+
+def activate_mliappy(lmp):
+    try:
+        # Begin Importlib magic to find the embedded python module
+        # This is needed because the filename for liblammps does not
+        # match the spec for normal python modules, wherein
+        # file names match with PyInit function names.
+        # Also, python normally doesn't look for extensions besides '.so'
+        # We fix both of these problems by providing an explict
+        # path to the extension module 'mliap_model_python_couple' in
+
+        path = lmp.lib._name
+        loader = importlib.machinery.ExtensionFileLoader('mliap_model_python_couple', path)
+        spec = importlib.util.spec_from_loader('mliap_model_python_couple', loader)
+        module = importlib.util.module_from_spec(spec)
+        sys.modules['mliap_model_python_couple'] = module
+        spec.loader.exec_module(module)
+        # End Importlib magic to find the embedded python module
+
+    except Exception as ee:
+        raise ImportError("Could not load ML-IAP python coupling module.") from ee
+
+def load_model(model):
+    try:
+        import mliap_model_python_couple
+    except ImportError as ie:
+        raise ImportError("ML-IAP python module must be activated before loading\n"
+                          "the pair style. Call lammps.mliap.activate_mliappy(lmp)."
+                          ) from ie
+    mliap_model_python_couple.load_from_python(model)
+
diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py
new file mode 100644
index 0000000000..9aa2da80f4
--- /dev/null
+++ b/python/lammps/mliap/pytorch.py
@@ -0,0 +1,326 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+# ----------------------------------------------------------------------
+#   Contributing author: Nicholas Lubbers (LANL)
+# -------------------------------------------------------------------------
+
+import numpy as np
+import torch
+
+def calc_n_params(model):
+    """
+    Returns the sum of two decimal numbers in binary digits.
+
+        Parameters:
+                model (torch.nn.Module): Network model that maps descriptors to a per atom attribute
+
+        Returns:
+                n_params (int): Number of NN model parameters
+    """
+    return sum(p.nelement() for p in model.parameters())
+
+class TorchWrapper(torch.nn.Module):
+    """
+    A class to wrap Modules to ensure lammps mliap compatability.
+
+    ...
+
+    Attributes
+    ----------
+    model : torch.nn.Module
+        Network model that maps descriptors to a per atom attribute
+
+    device : torch.nn.Module (None)
+        Accelerator device
+
+    dtype : torch.dtype (torch.float64)
+        Dtype to use on device
+
+    n_params : torch.nn.Module (None)
+        Number of NN model parameters
+
+    n_descriptors : int
+        Max number of per atom descriptors
+
+    n_elements : int
+        Max number of elements
+
+
+    Methods
+    -------
+    forward(descriptors, elems):
+        Feeds descriptors to network model to produce per atom energies and forces.
+    """
+
+    def __init__(self, model, n_descriptors, n_elements, n_params=None, device=None, dtype=torch.float64):
+        """
+        Constructs all the necessary attributes for the network module.
+
+        Parameters
+        ----------
+            model : torch.nn.Module
+                Network model that maps descriptors to a per atom attribute
+
+            n_descriptors : int
+                Max number of per atom descriptors
+
+            n_elements : int
+                Max number of elements
+
+            n_params : torch.nn.Module (None)
+                Number of NN model parameters
+            
+            device : torch.nn.Module (None)
+                Accelerator device
+            
+            dtype : torch.dtype (torch.float64)
+                Dtype to use on device
+        """
+
+        super().__init__()
+
+        self.model = model
+        self.device = device
+        self.dtype = dtype
+
+        # Put model on device and convert to dtype
+        self.to(self.dtype)
+        self.to(self.device)
+
+        if n_params is None:
+            n_params = calc_n_params(model)
+
+        self.n_params = n_params
+        self.n_descriptors = n_descriptors
+        self.n_elements = n_elements
+
+    def forward(self, elems, descriptors, beta, energy):
+        """
+        Takes element types and descriptors calculated via lammps and
+        calculates the per atom energies and forces.
+
+        Parameters
+        ----------
+        elems : numpy.array
+            Per atom element types
+
+        descriptors : numpy.array
+            Per atom descriptors
+
+        beta : numpy.array
+            Expired beta array to be filled with new betas
+
+        energy : numpy.array
+            Expired per atom energy array to be filled with new per atom energy
+            (Note: This is a pointer to the lammps per atom energies)
+
+
+        Returns
+        -------
+        None
+        """
+
+        descriptors = torch.from_numpy(descriptors).to(dtype=self.dtype, device=self.device).requires_grad_(True)
+        elems = torch.from_numpy(elems).to(dtype=torch.long, device=self.device) - 1
+
+        with torch.autograd.enable_grad():
+
+            energy_nn = self.model(descriptors, elems)
+            if energy_nn.ndim > 1:
+                energy_nn = energy_nn.flatten()
+
+            beta_nn = torch.autograd.grad(energy_nn.sum(), descriptors)[0]
+
+        beta[:] = beta_nn.detach().cpu().numpy().astype(np.float64)
+        energy[:] = energy_nn.detach().cpu().numpy().astype(np.float64)
+
+
+class IgnoreElems(torch.nn.Module):
+    """
+    A class to represent a NN model agnostic of element typing.
+
+    ...
+
+    Attributes
+    ----------
+    subnet : torch.nn.Module
+        Network model that maps descriptors to a per atom attribute
+
+    Methods
+    -------
+    forward(descriptors, elems):
+        Feeds descriptors to network model
+    """
+
+    def __init__(self, subnet):
+        """
+        Constructs all the necessary attributes for the network module.
+
+        Parameters
+        ----------
+            subnet : torch.nn.Module
+                Network model that maps descriptors to a per atom attribute
+        """
+
+        super().__init__()
+        self.subnet = subnet
+
+    def forward(self, descriptors, elems):
+        """
+        Feeds descriptors to network model
+
+        Parameters
+        ----------
+        descriptors : torch.tensor
+            Per atom descriptors
+
+        elems : torch.tensor
+            Per atom element types
+
+        Returns
+        -------
+        self.subnet(descriptors) : torch.tensor
+            Per atom attribute computed by the network model
+        """
+
+        return self.subnet(descriptors)
+
+
+class UnpackElems(torch.nn.Module):
+    """
+    A class to represent a NN model pseudo-agnostic of element typing for
+    systems with multiple element typings.
+
+    ...
+
+    Attributes
+    ----------
+    subnet : torch.nn.Module
+        Network model that maps descriptors to a per atom attribute
+
+    n_types : int
+        Number of atom types used in training the NN model.
+
+    Methods
+    -------
+    forward(descriptors, elems):
+        Feeds descriptors to network model after adding zeros into
+        descriptor columns relating to different atom types
+    """
+
+    def __init__(self, subnet, n_types):
+        """
+        Constructs all the necessary attributes for the network module.
+
+        Parameters
+        ----------
+            subnet : torch.nn.Module
+                Network model that maps descriptors to a per atom attribute.
+
+            n_types : int
+                Number of atom types used in training the NN model.
+        """
+        super().__init__()
+        self.subnet = subnet
+        self.n_types = n_types
+
+    def forward(self, descriptors, elems):
+        """
+        Feeds descriptors to network model after adding zeros into
+        descriptor columns relating to different atom types
+
+        Parameters
+        ----------
+        descriptors : torch.tensor
+            Per atom descriptors
+
+        elems : torch.tensor
+            Per atom element types
+
+        Returns
+        -------
+        self.subnet(descriptors) : torch.tensor
+            Per atom attribute computed by the network model
+        """
+
+        unpacked_descriptors = torch.zeros(elems.shape[0], self.n_types, descriptors.shape[1], dtype=torch.float64)
+        for i, ind in enumerate(elems):
+            unpacked_descriptors[i, ind, :] = descriptors[i]
+        return self.subnet(torch.reshape(unpacked_descriptors, (elems.shape[0], -1)), elems)
+
+
+class ElemwiseModels(torch.nn.Module):
+    """
+    A class to represent a NN model dependent on element typing.
+
+    ...
+
+    Attributes
+    ----------
+    subnets : list of torch.nn.Modules
+        Per element type network models that maps per element type
+        descriptors to a per atom attribute.
+
+    n_types : int
+        Number of atom types used in training the NN model.
+
+    Methods
+    -------
+    forward(descriptors, elems):
+        Feeds descriptors to network model after adding zeros into
+        descriptor columns relating to different atom types
+    """
+
+    def __init__(self, subnets, n_types):
+        """
+        Constructs all the necessary attributes for the network module.
+
+        Parameters
+        ----------
+            subnets : list of torch.nn.Modules
+                Per element type network models that maps per element
+                type descriptors to a per atom attribute.
+
+            n_types : int
+                Number of atom types used in training the NN model.
+        """
+
+        super().__init__()
+        self.subnets = subnets
+        self.n_types = n_types
+
+    def forward(self, descriptors, elems):
+        """
+        Feeds descriptors to network model after adding zeros into
+        descriptor columns relating to different atom types
+
+        Parameters
+        ----------
+        descriptors : torch.tensor
+            Per atom descriptors
+
+        elems : torch.tensor
+            Per atom element types
+
+        Returns
+        -------
+        self.subnets(descriptors) : torch.tensor
+            Per atom attribute computed by the network model
+        """
+
+        per_atom_attributes = torch.zeros(elems.size[0])
+        given_elems, elem_indices = torch.unique(elems, return_inverse=True)
+        for i, elem in enumerate(given_elems):
+            per_atom_attribute[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i])
+        return per_atom_attributes
diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py
new file mode 100644
index 0000000000..ce0cb35e47
--- /dev/null
+++ b/python/lammps/numpy_wrapper.py
@@ -0,0 +1,483 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+################################################################################
+# NumPy additions
+# Written by Richard Berger <richard.berger@temple.edu>
+################################################################################
+
+import warnings
+from ctypes import POINTER, c_void_p, c_char_p, c_double, c_int, c_int32, c_int64, cast
+
+
+from .constants import *                # lgtm [py/polluting-import]
+from .data import NeighList
+
+
+class numpy_wrapper:
+  """lammps API NumPy Wrapper
+
+  This is a wrapper class that provides additional methods on top of an
+  existing :py:class:`lammps` instance. The methods transform raw ctypes
+  pointers into NumPy arrays, which give direct access to the
+  original data while protecting against out-of-bounds accesses.
+
+  There is no need to explicitly instantiate this class. Each instance
+  of :py:class:`lammps` has a :py:attr:`numpy <lammps.numpy>` property
+  that returns an instance.
+
+  :param lmp: instance of the :py:class:`lammps` class
+  :type  lmp: lammps
+  """
+  def __init__(self, lmp):
+    self.lmp = lmp
+
+  # -------------------------------------------------------------------------
+
+  def _ctype_to_numpy_int(self, ctype_int):
+    import numpy as np
+    if ctype_int == c_int32:
+      return np.int32
+    elif ctype_int == c_int64:
+      return np.int64
+    return np.intc
+
+  # -------------------------------------------------------------------------
+
+  def extract_atom(self, name, dtype=LAMMPS_AUTODETECT, nelem=LAMMPS_AUTODETECT, dim=LAMMPS_AUTODETECT):
+    """Retrieve per-atom properties from LAMMPS as NumPy arrays
+
+    This is a wrapper around the :py:meth:`lammps.extract_atom()` method.
+    It behaves the same as the original method, but returns NumPy arrays
+    instead of ``ctypes`` pointers.
+
+    .. note::
+
+       While the returned arrays of per-atom data are dimensioned
+       for the range [0:nmax] - as is the underlying storage -
+       the data is usually only valid for the range of [0:nlocal],
+       unless the property of interest is also updated for ghost
+       atoms.  In some cases, this depends on a LAMMPS setting, see
+       for example :doc:`comm_modify vel yes <comm_modify>`.
+
+    :param name: name of the property
+    :type name:  string
+    :param dtype: type of the returned data (see :ref:`py_datatype_constants`)
+    :type dtype:  int, optional
+    :param nelem: number of elements in array
+    :type nelem:  int, optional
+    :param dim: dimension of each element
+    :type dim:  int, optional
+    :return: requested data as NumPy array with direct access to C data or None
+    :rtype: numpy.array or NoneType
+    """
+    if dtype == LAMMPS_AUTODETECT:
+      dtype = self.lmp.extract_atom_datatype(name)
+
+    if nelem == LAMMPS_AUTODETECT:
+      if name == "mass":
+        nelem = self.lmp.extract_global("ntypes") + 1
+      else:
+        nelem = self.lmp.extract_global("nlocal")
+    if dim == LAMMPS_AUTODETECT:
+      if dtype in (LAMMPS_INT_2D, LAMMPS_DOUBLE_2D, LAMMPS_INT64_2D):
+        # TODO add other fields
+        if name in ("x", "v", "f", "x0","omega", "angmom", "torque", "csforce", "vforce", "vest"):
+          dim = 3
+        elif name == "smd_data_9":
+          dim = 9
+        elif name == "smd_stress":
+          dim = 6
+        else:
+          dim = 2
+      else:
+        dim = 1
+
+    raw_ptr = self.lmp.extract_atom(name, dtype)
+
+    if dtype in (LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D):
+      return self.darray(raw_ptr, nelem, dim)
+    elif dtype in (LAMMPS_INT, LAMMPS_INT_2D):
+      return self.iarray(c_int32, raw_ptr, nelem, dim)
+    elif dtype in (LAMMPS_INT64, LAMMPS_INT64_2D):
+      return self.iarray(c_int64, raw_ptr, nelem, dim)
+    return raw_ptr
+
+  # -------------------------------------------------------------------------
+
+  def extract_atom_iarray(self, name, nelem, dim=1):
+    warnings.warn("deprecated, use extract_atom instead", DeprecationWarning)
+
+    if name in ['id', 'molecule']:
+      c_int_type = self.lmp.c_tagint
+    elif name in ['image']:
+      c_int_type = self.lmp.c_imageint
+    else:
+      c_int_type = c_int
+
+    if dim == 1:
+      raw_ptr = self.lmp.extract_atom(name, LAMMPS_INT)
+    else:
+      raw_ptr = self.lmp.extract_atom(name, LAMMPS_INT_2D)
+
+    return self.iarray(c_int_type, raw_ptr, nelem, dim)
+
+  # -------------------------------------------------------------------------
+
+  def extract_atom_darray(self, name, nelem, dim=1):
+    warnings.warn("deprecated, use extract_atom instead", DeprecationWarning)
+
+    if dim == 1:
+      raw_ptr = self.lmp.extract_atom(name, LAMMPS_DOUBLE)
+    else:
+      raw_ptr = self.lmp.extract_atom(name, LAMMPS_DOUBLE_2D)
+
+    return self.darray(raw_ptr, nelem, dim)
+
+  # -------------------------------------------------------------------------
+
+  def extract_compute(self, cid, cstyle, ctype):
+    """Retrieve data from a LAMMPS compute
+
+    This is a wrapper around the
+    :py:meth:`lammps.extract_compute() <lammps.lammps.extract_compute()>` method.
+    It behaves the same as the original method, but returns NumPy arrays
+    instead of ``ctypes`` pointers.
+
+    :param cid: compute ID
+    :type cid:  string
+    :param cstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
+    :type cstyle:  int
+    :param ctype: type of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
+    :type ctype:  int
+    :return: requested data either as float, as NumPy array with direct access to C data, or None
+    :rtype: float, numpy.array, or NoneType
+    """
+    value = self.lmp.extract_compute(cid, cstyle, ctype)
+
+    if cstyle == LMP_STYLE_GLOBAL:
+      if ctype == LMP_TYPE_VECTOR:
+        nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_VECTOR)
+        return self.darray(value, nrows)
+      elif ctype == LMP_TYPE_ARRAY:
+        nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS)
+        ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
+        return self.darray(value, nrows, ncols)
+    elif cstyle == LMP_STYLE_LOCAL:
+      nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS)
+      ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
+      if ncols == 0:
+        return self.darray(value, nrows)
+      else:
+        return self.darray(value, nrows, ncols)
+    elif cstyle == LMP_STYLE_ATOM:
+      if ctype == LMP_TYPE_VECTOR:
+        nlocal = self.lmp.extract_global("nlocal")
+        return self.darray(value, nlocal)
+      elif ctype == LMP_TYPE_ARRAY:
+        nlocal = self.lmp.extract_global("nlocal")
+        ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS)
+        return self.darray(value, nlocal, ncols)
+    return value
+
+  # -------------------------------------------------------------------------
+
+  def extract_fix(self, fid, fstyle, ftype, nrow=0, ncol=0):
+    """Retrieve data from a LAMMPS fix
+
+    This is a wrapper around the :py:meth:`lammps.extract_fix() <lammps.lammps.extract_fix()>` method.
+    It behaves the same as the original method, but returns NumPy arrays
+    instead of ``ctypes`` pointers.
+
+    :param fid: fix ID
+    :type fid:  string
+    :param fstyle: style of the data retrieve (global, atom, or local), see :ref:`py_style_constants`
+    :type fstyle:  int
+    :param ftype: type or size of the returned data (scalar, vector, or array), see :ref:`py_type_constants`
+    :type ftype:  int
+    :param nrow: index of global vector element or row index of global array element
+    :type nrow:  int
+    :param ncol: column index of global array element
+    :type ncol:  int
+    :return: requested data
+    :rtype: integer or double value, pointer to 1d or 2d double array  or None
+
+    """
+    value = self.lmp.extract_fix(fid, fstyle, ftype, nrow, ncol)
+    if fstyle == LMP_STYLE_ATOM:
+      if ftype == LMP_TYPE_VECTOR:
+        nlocal = self.lmp.extract_global("nlocal")
+        return self.darray(value, nlocal)
+      elif ftype == LMP_TYPE_ARRAY:
+        nlocal = self.lmp.extract_global("nlocal")
+        ncols = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_COLS, 0, 0)
+        return self.darray(value, nlocal, ncols)
+    elif fstyle == LMP_STYLE_LOCAL:
+      if ftype == LMP_TYPE_VECTOR:
+        nrows = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_ROWS, 0, 0)
+        return self.darray(value, nrows)
+      elif ftype == LMP_TYPE_ARRAY:
+        nrows = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_ROWS, 0, 0)
+        ncols = self.lmp.extract_fix(fid, fstyle, LMP_SIZE_COLS, 0, 0)
+        return self.darray(value, nrows, ncols)
+    return value
+
+  # -------------------------------------------------------------------------
+
+  def extract_variable(self, name, group=None, vartype=LMP_VAR_EQUAL):
+    """ Evaluate a LAMMPS variable and return its data
+
+    This function is a wrapper around the function
+    :py:meth:`lammps.extract_variable() <lammps.lammps.extract_variable()>`
+    method. It behaves the same as the original method, but returns NumPy arrays
+    instead of ``ctypes`` pointers.
+
+    :param name: name of the variable to execute
+    :type name: string
+    :param group: name of group for atom-style variable (ignored for equal-style variables)
+    :type group: string
+    :param vartype: type of variable, see :ref:`py_vartype_constants`
+    :type vartype: int
+    :return: the requested data or None
+    :rtype: c_double, numpy.array, or NoneType
+    """
+    import numpy as np
+    value = self.lmp.extract_variable(name, group, vartype)
+    if vartype == LMP_VAR_ATOM:
+      return np.ctypeslib.as_array(value)
+    return value
+
+    # -------------------------------------------------------------------------
+
+  def gather_bonds(self):
+    """Retrieve global list of bonds as NumPy array
+
+    This is a wrapper around :py:meth:`lammps.gather_bonds() <lammps.lammps.gather_bonds()>`
+    It behaves the same as the original method, but returns a NumPy array instead
+    of a ``ctypes`` list.
+
+    .. versionadded:: 28Jul2021
+
+    :return: the requested data as a 2d-integer numpy array
+    :rtype: numpy.array(nbonds,3)
+    """
+    import numpy as np
+    nbonds, value = self.lmp.gather_bonds()
+    return np.ctypeslib.as_array(value).reshape(nbonds,3)
+
+    # -------------------------------------------------------------------------
+
+  def fix_external_get_force(self, fix_id):
+    """Get access to the array with per-atom forces of a fix external instance with a given fix ID.
+
+    This function is a wrapper around the
+    :py:meth:`lammps.fix_external_get_force() <lammps.lammps.fix_external_get_force()>`
+    method.  It behaves the same as the original method, but returns a NumPy array instead
+    of a ``ctypes`` pointer.
+
+    .. versionchanged:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :return: requested data
+    :rtype: numpy.array
+    """
+    import numpy as np
+    nlocal = self.lmp.extract_setting('nlocal')
+    value = self.lmp.fix_external_get_force(fix_id)
+    return self.darray(value,nlocal,3)
+
+    # -------------------------------------------------------------------------
+
+  def fix_external_set_energy_peratom(self, fix_id, eatom):
+    """Set the per-atom energy contribution for a fix external instance with the given ID.
+
+    This function is an alternative to
+    :py:meth:`lammps.fix_external_set_energy_peratom() <lammps.lammps.fix_external_set_energy_peratom()>`
+    method.  It behaves the same as the original method, but accepts a NumPy array
+    instead of a list as argument.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param eatom:   per-atom potential energy
+    :type: numpy.array
+    """
+    import numpy as np
+    nlocal = self.lmp.extract_setting('nlocal')
+    if len(eatom) < nlocal:
+      raise Exception('per-atom energy dimension must be at least nlocal')
+
+    c_double_p = POINTER(c_double)
+    value = eatom.astype(np.double)
+    return self.lmp.lib.lammps_fix_external_set_energy_peratom(self.lmp.lmp, fix_id.encode(),
+                                                               value.ctypes.data_as(c_double_p))
+
+    # -------------------------------------------------------------------------
+
+  def fix_external_set_virial_peratom(self, fix_id, vatom):
+    """Set the per-atom virial contribution for a fix external instance with the given ID.
+
+    This function is an alternative to
+    :py:meth:`lammps.fix_external_set_virial_peratom() <lammps.lammps.fix_external_set_virial_peratom()>`
+    method.  It behaves the same as the original method, but accepts a NumPy array
+    instead of a list as argument.
+
+    .. versionadded:: 28Jul2021
+
+    :param fix_id:  Fix-ID of a fix external instance
+    :type: string
+    :param eatom:   per-atom potential energy
+    :type: numpy.array
+    """
+    import numpy as np
+    nlocal = self.lmp.extract_setting('nlocal')
+    if len(vatom) < nlocal:
+      raise Exception('per-atom virial first dimension must be at least nlocal')
+    if len(vatom[0]) != 6:
+      raise Exception('per-atom virial second dimension must be 6')
+
+    c_double_pp = np.ctypeslib.ndpointer(dtype=np.uintp, ndim=1, flags='C')
+
+    # recast numpy array to be compatible with library interface
+    value = (vatom.__array_interface__['data'][0]
+                   + np.arange(vatom.shape[0])*vatom.strides[0]).astype(np.uintp)
+
+    # change prototype to our custom type
+    self.lmp.lib.lammps_fix_external_set_virial_peratom.argtypes = [ c_void_p, c_char_p, c_double_pp ]
+
+    self.lmp.lib.lammps_fix_external_set_virial_peratom(self.lmp.lmp, fix_id.encode(), value)
+
+    # -------------------------------------------------------------------------
+
+  def get_neighlist(self, idx):
+    """Returns an instance of :class:`NumPyNeighList` which wraps access to the neighbor list with the given index
+
+    :param idx: index of neighbor list
+    :type  idx: int
+    :return: an instance of :class:`NumPyNeighList` wrapping access to neighbor list data
+    :rtype:  NumPyNeighList
+    """
+    if idx < 0:
+        return None
+    return NumPyNeighList(self.lmp, idx)
+
+  # -------------------------------------------------------------------------
+
+  def get_neighlist_element_neighbors(self, idx, element):
+    """Return data of neighbor list entry
+
+    This function is a wrapper around the function
+    :py:meth:`lammps.get_neighlist_element_neighbors() <lammps.lammps.get_neighlist_element_neighbors()>`
+    method. It behaves the same as the original method, but returns a NumPy array containing the neighbors
+    instead of a ``ctypes`` pointer.
+
+    :param element: neighbor list index
+    :type  element: int
+    :param element: neighbor list element index
+    :type  element: int
+    :return: tuple with atom local index and numpy array of neighbor local atom indices
+    :rtype:  (int, numpy.array)
+    """
+    iatom, numneigh, c_neighbors = self.lmp.get_neighlist_element_neighbors(idx, element)
+    neighbors = self.iarray(c_int, c_neighbors, numneigh, 1)
+    return iatom, neighbors
+
+  # -------------------------------------------------------------------------
+
+  def iarray(self, c_int_type, raw_ptr, nelem, dim=1):
+    if raw_ptr is None:
+      return None
+
+    import numpy as np
+    np_int_type = self._ctype_to_numpy_int(c_int_type)
+
+    if dim == 1:
+      ptr = cast(raw_ptr, POINTER(c_int_type * nelem))
+    else:
+      ptr = cast(raw_ptr[0], POINTER(c_int_type * nelem * dim))
+
+    a = np.frombuffer(ptr.contents, dtype=np_int_type)
+
+    if dim > 1:
+      a.shape = (nelem, dim)
+    else:
+      a.shape = (nelem)
+    return a
+
+  # -------------------------------------------------------------------------
+
+  def darray(self, raw_ptr, nelem, dim=1):
+    if raw_ptr is None:
+      return None
+
+    import numpy as np
+
+    if dim == 1:
+      ptr = cast(raw_ptr, POINTER(c_double * nelem))
+    else:
+      ptr = cast(raw_ptr[0], POINTER(c_double * nelem * dim))
+
+    a = np.frombuffer(ptr.contents)
+
+    if dim > 1:
+      a.shape = (nelem, dim)
+    else:
+      a.shape = (nelem)
+    return a
+
+# -------------------------------------------------------------------------
+
+class NumPyNeighList(NeighList):
+    """This is a wrapper class that exposes the contents of a neighbor list.
+
+    It can be used like a regular Python list. Each element is a tuple of:
+
+    * the atom local index
+    * a NumPy array containing the local atom indices of its neighbors
+
+    Internally it uses the lower-level LAMMPS C-library interface.
+
+    :param lmp: reference to instance of :py:class:`lammps`
+    :type  lmp: lammps
+    :param idx: neighbor list index
+    :type  idx: int
+    """
+    def __init__(self, lmp, idx):
+      super(NumPyNeighList, self).__init__(lmp, idx)
+
+    def get(self, element):
+        """
+        Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list
+
+        :return: tuple with atom local index, numpy array of neighbor local atom indices
+        :rtype:  (int, numpy.array)
+        """
+        iatom, neighbors = self.lmp.numpy.get_neighlist_element_neighbors(self.idx, element)
+        return iatom, neighbors
+
+    def find(self, iatom):
+        """
+        Find the neighbor list for a specific (local) atom iatom.
+        If there is no list for iatom, None is returned.
+
+        :return: numpy array of neighbor local atom indices
+        :rtype:  numpy.array or None
+        """
+        inum = self.size
+        for ii in range(inum):
+          idx, neighbors = self.get(ii)
+          if idx == iatom:
+            return neighbors
+        return None
diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
new file mode 100644
index 0000000000..1fe1f2452b
--- /dev/null
+++ b/python/lammps/pylammps.py
@@ -0,0 +1,990 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+################################################################################
+# Alternative Python Wrapper
+# Written by Richard Berger <richard.berger@temple.edu>
+################################################################################
+
+# for python2/3 compatibility
+
+from __future__ import print_function
+
+import io
+import os
+import re
+import sys
+import tempfile
+from collections import namedtuple
+
+from .core import lammps
+
+# -------------------------------------------------------------------------
+
+class OutputCapture(object):
+  """ Utility class to capture LAMMPS library output """
+  def __init__(self):
+    self.stdout_fd = 1
+    self.captured_output = ""
+
+  def __enter__(self):
+    self.tmpfile = tempfile.TemporaryFile(mode='w+b')
+
+    sys.stdout.flush()
+
+    # make copy of original stdout
+    self.stdout_orig = os.dup(self.stdout_fd)
+
+    # replace stdout and redirect to temp file
+    os.dup2(self.tmpfile.fileno(), self.stdout_fd)
+    return self
+
+  def __exit__(self, exc_type, exc_value, traceback):
+    os.dup2(self.stdout_orig, self.stdout_fd)
+    os.close(self.stdout_orig)
+    self.tmpfile.close()
+
+  @property
+  def output(self):
+    sys.stdout.flush()
+    self.tmpfile.flush()
+    self.tmpfile.seek(0, io.SEEK_SET)
+    self.captured_output = self.tmpfile.read().decode('utf-8')
+    return self.captured_output
+
+# -------------------------------------------------------------------------
+
+class Variable(object):
+  def __init__(self, pylammps_instance, name, style, definition):
+    self._pylmp = pylammps_instance
+    self.name = name
+    self.style = style
+    self.definition = definition.split()
+
+  @property
+  def value(self):
+    if self.style == 'atom':
+      return list(self._pylmp.lmp.extract_variable(self.name, "all", 1))
+    else:
+      value = self._pylmp.lmp_print('"${%s}"' % self.name).strip()
+      try:
+        return float(value)
+      except ValueError:
+        return value
+
+# -------------------------------------------------------------------------
+
+class AtomList(object):
+  """
+  A dynamic list of atoms that returns either an :py:class:`Atom` or
+  :py:class:`Atom2D` instance for each atom. Instances are only allocated
+  when accessed.
+
+  :ivar natoms: total number of atoms
+  :ivar dimensions: number of dimensions in system
+  """
+  def __init__(self, pylammps_instance):
+    self._pylmp = pylammps_instance
+    self.natoms = self._pylmp.system.natoms
+    self.dimensions = self._pylmp.system.dimensions
+    self._loaded = {}
+
+  def __getitem__(self, index):
+    """
+    Return Atom with given local index
+
+    :param index: Local index of atom
+    :type index: int
+    :rtype: Atom or Atom2D
+    """
+    if index not in self._loaded:
+        if self.dimensions == 2:
+            atom = Atom2D(self._pylmp, index)
+        else:
+            atom = Atom(self._pylmp, index)
+        self._loaded[index] = atom
+    return self._loaded[index]
+
+  def __len__(self):
+    return self.natoms
+
+
+# -------------------------------------------------------------------------
+
+class Atom(object):
+  """
+  A wrapper class then represents a single atom inside of LAMMPS
+
+  It provides access to properties of the atom and allows you to change some of them.
+  """
+  def __init__(self, pylammps_instance, index):
+    self._pylmp = pylammps_instance
+    self.index = index
+
+  def __dir__(self):
+    return [k for k in super().__dir__() if not k.startswith('_')]
+
+  def get(self, name, index):
+    prop = self._pylmp.lmp.numpy.extract_atom(name)
+    if prop is not None:
+      return prop[index]
+    return None
+
+  @property
+  def id(self):
+    """
+    Return the atom ID
+
+    :type: int
+    """
+    return self.get("id", self.index)
+
+  @property
+  def type(self):
+    """
+    Return the atom type
+
+    :type: int
+    """
+    return self.get("type", self.index)
+
+  @property
+  def mol(self):
+    """
+    Return the atom molecule index
+
+    :type: int
+    """
+    return self.get("mol", self.index)
+
+  @property
+  def mass(self):
+    """
+    Return the atom mass
+
+    :type: float
+    """
+    return self.get("mass", self.index)
+
+  @property
+  def radius(self):
+    """
+    Return the particle radius
+
+    :type: float
+    """
+    return self.get("radius", self.index)
+
+  @property
+  def position(self):
+    """
+    :getter: Return position of atom
+    :setter: Set position of atom
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("x", self.index)
+
+  @position.setter
+  def position(self, value):
+    current = self.position
+    current[:] = value
+
+  @property
+  def velocity(self):
+    """
+    :getter: Return velocity of atom
+    :setter: Set velocity of atom
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("v", self.index)
+
+  @velocity.setter
+  def velocity(self, value):
+    current = self.velocity
+    current[:] = value
+
+  @property
+  def force(self):
+    """
+    Return the total force acting on the atom
+
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("f", self.index)
+
+  @force.setter
+  def force(self, value):
+    current = self.force
+    current[:] = value
+
+  @property
+  def torque(self):
+    """
+    Return the total torque acting on the atom
+
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("torque", self.index)
+
+  @force.setter
+  def torque(self, value):
+    current = self.torque
+    current[:] = value
+
+  @property
+  def omega(self):
+    """
+    Return the rotational velocity of the particle
+
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("torque", self.index)
+
+  @omega.setter
+  def omega(self, value):
+    current = self.torque
+    current[:] = value
+
+  @property
+  def torque(self):
+    """
+    Return the total torque acting on the particle
+
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("torque", self.index)
+
+  @torque.setter
+  def torque(self, value):
+    current = self.torque
+    current[:] = value
+
+  @property
+  def angular_momentum(self):
+    """
+    Return the angular momentum of the particle
+
+    :type: numpy.array (float, float, float)
+    """
+    return self.get("angmom", self.index)
+
+  @angular_momentum.setter
+  def angular_momentum(self, value):
+    current = self.angular_momentum
+    current[:] = value
+
+  @property
+  def charge(self):
+    """
+    Return the atom charge
+
+    :type: float
+    """
+    return self.get("q", self.index)
+
+# -------------------------------------------------------------------------
+
+class Atom2D(Atom):
+  """
+  A wrapper class then represents a single 2D atom inside of LAMMPS
+
+  Inherits all properties from the :py:class:`Atom` class, but returns 2D versions
+  of position, velocity, and force.
+
+  It provides access to properties of the atom and allows you to change some of them.
+  """
+  def __init__(self, pylammps_instance, index):
+    super(Atom2D, self).__init__(pylammps_instance, index)
+
+  @property
+  def position(self):
+    """Access to coordinates of an atom
+
+    :getter: Return position of atom
+    :setter: Set position of atom
+    :type: numpy.array (float, float)
+    """
+    return super(Atom2D, self).position[0:2]
+
+  @position.setter
+  def position(self, value):
+    current = self.position
+    current[:] = value
+
+  @property
+  def velocity(self):
+    """Access to velocity of an atom
+    :getter: Return velocity of atom
+    :setter: Set velocity of atom
+    :type: numpy.array (float, float)
+    """
+    return super(Atom2D, self).velocity[0:2]
+
+  @velocity.setter
+  def velocity(self, value):
+    current = self.velocity
+    current[:] = value
+
+  @property
+  def force(self):
+    """Access to force of an atom
+    :getter: Return force of atom
+    :setter: Set force of atom
+    :type: numpy.array (float, float)
+    """
+    return super(Atom2D, self).force[0:2]
+
+  @force.setter
+  def force(self, value):
+    current = self.force
+    current[:] = value
+
+# -------------------------------------------------------------------------
+
+class variable_set:
+    def __init__(self, name, variable_dict):
+        self._name = name
+        array_pattern = re.compile(r"(?P<arr>.+)\[(?P<index>[0-9]+)\]")
+
+        for key, value in variable_dict.items():
+            m = array_pattern.match(key)
+            if m:
+                g = m.groupdict()
+                varname = g['arr']
+                idx = int(g['index'])
+                if varname not in self.__dict__:
+                    self.__dict__[varname] = {}
+                self.__dict__[varname][idx] = value
+            else:
+                self.__dict__[key] = value
+
+    def __str__(self):
+        return "{}({})".format(self._name, ','.join(["{}={}".format(k, self.__dict__[k]) for k in self.__dict__.keys() if not k.startswith('_')]))
+
+    def __dir__(self):
+        return [k for k in self.__dict__.keys() if not k.startswith('_')]
+
+    def __repr__(self):
+        return self.__str__()
+
+# -------------------------------------------------------------------------
+
+def get_thermo_data(output):
+    """ traverse output of runs and extract thermo data columns """
+    if isinstance(output, str):
+        lines = output.splitlines()
+    else:
+        lines = output
+
+    runs = []
+    columns = []
+    in_run = False
+    current_run = {}
+
+    for line in lines:
+        if line.startswith("Per MPI rank memory allocation"):
+            in_run = True
+        elif in_run and len(columns) == 0:
+            # first line after memory usage are column names
+            columns = line.split()
+
+            current_run = {}
+
+            for col in columns:
+                current_run[col] = []
+
+        elif line.startswith("Loop time of "):
+            in_run = False
+            columns = []
+            thermo_data = variable_set('ThermoData', current_run)
+            r = {'thermo' : thermo_data }
+            runs.append(namedtuple('Run', list(r.keys()))(*list(r.values())))
+        elif in_run and len(columns) > 0:
+            items = line.split()
+            # Convert thermo output and store it.
+            # It must have the same number of columns and
+            # all of them must be convertible to floats.
+            # Otherwise we ignore the line
+            if len(items) == len(columns):
+                try:
+                    values = [float(x) for x in items]
+                    for i, col in enumerate(columns):
+                        current_run[col].append(values[i])
+                except ValueError:
+                  # cannot convert. must be a non-thermo output. ignore.
+                  pass
+
+    return runs
+
+# -------------------------------------------------------------------------
+# -------------------------------------------------------------------------
+
+class PyLammps(object):
+  """
+  This is a Python wrapper class around the lower-level
+  :py:class:`lammps` class, exposing a more Python-like,
+  object-oriented interface for prototyping system inside of IPython and
+  Jupyter notebooks.
+
+  It either creates its own instance of :py:class:`lammps` or can be
+  initialized with an existing instance. The arguments are the same of the
+  lower-level interface. The original interface can still be accessed via
+  :py:attr:`PyLammps.lmp`.
+
+  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
+  :type  name: string
+  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
+  :type  cmdargs: list
+  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
+  :type  ptr: pointer
+  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
+  :type  comm: MPI_Comm
+  :param verbose: print all LAMMPS output to stdout
+  :type  verbose: bool
+
+  :ivar lmp:  instance of original LAMMPS Python interface
+  :vartype lmp: :py:class:`lammps`
+
+  :ivar runs:  list of completed runs, each storing the thermo output
+  :vartype run: list
+  """
+
+  def __init__(self, name="", cmdargs=None, ptr=None, comm=None, verbose=False):
+    self.has_echo = False
+    self.verbose = verbose
+
+    if cmdargs:
+      if '-echo' in cmdargs:
+        idx = cmdargs.index('-echo')
+        # ensures that echo line is ignored during output capture
+        self.has_echo = idx+1 < len(cmdargs) and cmdargs[idx+1] in ('screen', 'both')
+
+    if ptr:
+      if isinstance(ptr,PyLammps):
+        self.lmp = ptr.lmp
+      elif isinstance(ptr,lammps):
+        self.lmp = ptr
+      else:
+        self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=ptr,comm=comm)
+    else:
+      self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=None,comm=comm)
+    print("LAMMPS output is captured by PyLammps wrapper")
+    self._cmd_history = []
+    self._enable_cmd_history = False
+    self.runs = []
+
+  def __enter__(self):
+    return self
+
+  def __exit__(self, ex_type, ex_value, ex_traceback):
+    self.close()
+
+  def __del__(self):
+    if self.lmp: self.lmp.close()
+    self.lmp = None
+
+  def close(self):
+    """Explicitly delete a LAMMPS instance
+
+    This is a wrapper around the :py:meth:`lammps.close` of the Python interface.
+    """
+    if self.lmp: self.lmp.close()
+    self.lmp = None
+
+  def version(self):
+    """Return a numerical representation of the LAMMPS version in use.
+
+    This is a wrapper around the :py:meth:`lammps.version` function of the Python interface.
+
+    :return: version number
+    :rtype:  int
+    """
+    return self.lmp.version()
+
+  def file(self, file):
+    """Read LAMMPS commands from a file.
+
+    This is a wrapper around the :py:meth:`lammps.file` function of the Python interface.
+
+    :param path: Name of the file/path with LAMMPS commands
+    :type path:  string
+    """
+    self.lmp.file(file)
+
+  @property
+  def enable_cmd_history(self):
+    """
+    :getter: Return whether command history is saved
+    :setter: Set if command history should be saved
+    :type: bool
+    """
+    return self._enable_cmd_history
+
+  @enable_cmd_history.setter
+  def enable_cmd_history(self, value):
+    """
+    :getter: Return whether command history is saved
+    :setter: Set if command history should be saved
+    :type: bool
+    """
+    self._enable_cmd_history = (value == True)
+
+  def write_script(self, filepath):
+    """
+    Write LAMMPS script file containing all commands executed up until now
+
+    :param filepath: path to script file that should be written
+    :type filepath: string
+    """
+    with open(filepath, "w") as f:
+      for cmd in self._cmd_history:
+        print(cmd, file=f)
+
+  def clear_cmd_history(self):
+    """
+    Clear LAMMPS command history up to this point
+    """
+    self._cmd_history = []
+
+  def command(self, cmd):
+    """
+    Execute LAMMPS command
+
+    If :py:attr:`PyLammps.enable_cmd_history` is set to ``True``, commands executed
+    will be recorded. The entire command history can be written to a file using
+    :py:meth:`PyLammps.write_script()`. To clear the command history, use
+    :py:meth:`PyLammps.clear_cmd_history()`.
+
+    :param cmd: command string that should be executed
+    :type: cmd: string
+    """
+    self.lmp.command(cmd)
+
+    if self.enable_cmd_history:
+      self._cmd_history.append(cmd)
+
+  def run(self, *args, **kwargs):
+    """
+    Execute LAMMPS run command with given arguments
+
+    All thermo output during the run is captured and saved as new entry in
+    :py:attr:`PyLammps.runs`. The latest run can be retrieved by
+    :py:attr:`PyLammps.last_run`.
+    """
+    output = self.__getattr__('run')(*args, **kwargs)
+    self.runs += get_thermo_data(output)
+    return output
+
+  @property
+  def last_run(self):
+    """
+    Return data produced of last completed run command
+
+    :getter: Returns an object containing information about the last run command
+    :type: dict
+    """
+    if len(self.runs) > 0:
+        return self.runs[-1]
+    return None
+
+  @property
+  def atoms(self):
+    """
+    All atoms of this LAMMPS instance
+
+    :getter: Returns a list of atoms currently in the system
+    :type: AtomList
+    """
+    return AtomList(self)
+
+  @property
+  def system(self):
+    """
+    The system state of this LAMMPS instance
+
+    :getter: Returns an object with properties storing the current system state
+    :type: namedtuple
+    """
+    output = self.lmp_info("system")
+    output = output[output.index("System information:")+1:]
+    d = self._parse_info_system(output)
+    return namedtuple('System', d.keys())(*d.values())
+
+  @property
+  def communication(self):
+    """
+    The communication state of this LAMMPS instance
+
+    :getter: Returns an object with properties storing the current communication state
+    :type: namedtuple
+    """
+    output = self.lmp_info("communication")
+    output = output[output.index("Communication information:")+1:]
+    d = self._parse_info_communication(output)
+    return namedtuple('Communication', d.keys())(*d.values())
+
+  @property
+  def computes(self):
+    """
+    The list of active computes of this LAMMPS instance
+
+    :getter: Returns a list of computes that are currently active in this LAMMPS instance
+    :type: list
+    """
+    output = self.lmp_info("computes")
+    output = output[output.index("Compute information:")+1:]
+    return self._parse_element_list(output)
+
+  @property
+  def dumps(self):
+    """
+    The list of active dumps of this LAMMPS instance
+
+    :getter: Returns a list of dumps that are currently active in this LAMMPS instance
+    :type: list
+    """
+    output = self.lmp_info("dumps")
+    output = output[output.index("Dump information:")+1:]
+    return self._parse_element_list(output)
+
+  @property
+  def fixes(self):
+    """
+    The list of active fixes of this LAMMPS instance
+
+    :getter: Returns a list of fixes that are currently active in this LAMMPS instance
+    :type: list
+    """
+    output = self.lmp_info("fixes")
+    output = output[output.index("Fix information:")+1:]
+    return self._parse_element_list(output)
+
+  @property
+  def groups(self):
+    """
+    The list of active atom groups of this LAMMPS instance
+
+    :getter: Returns a list of atom groups that are currently active in this LAMMPS instance
+    :type: list
+    """
+    output = self.lmp_info("groups")
+    output = output[output.index("Group information:")+1:]
+    return self._parse_groups(output)
+
+  @property
+  def variables(self):
+    """
+    Returns a dictionary of all variables defined in the current LAMMPS instance
+
+    :getter: Returns a dictionary of all variables that are defined in this LAMMPS instance
+    :type: dict
+    """
+    output = self.lmp_info("variables")
+    output = output[output.index("Variable information:")+1:]
+    variables = {}
+    for v in self._parse_element_list(output):
+      variables[v['name']] = Variable(self, v['name'], v['style'], v['def'])
+    return variables
+
+  def eval(self, expr):
+    """
+    Evaluate expression
+
+    :param expr: the expression string that should be evaluated inside of LAMMPS
+    :type expr: string
+
+    :return: the value of the evaluated expression
+    :rtype: float if numeric, string otherwise
+    """
+    value = self.lmp_print('"$(%s)"' % expr).strip()
+    try:
+      return float(value)
+    except ValueError:
+      return value
+
+  def _split_values(self, line):
+    return [x.strip() for x in line.split(',')]
+
+  def _get_pair(self, value):
+    return [x.strip() for x in value.split('=')]
+
+  def _parse_info_system(self, output):
+    system = {}
+
+    for line in output:
+      if line.startswith("Units"):
+        system['units'] = self._get_pair(line)[1]
+      elif line.startswith("Atom style"):
+        system['atom_style'] = self._get_pair(line)[1]
+      elif line.startswith("Atom map"):
+        system['atom_map'] = self._get_pair(line)[1]
+      elif line.startswith("Atoms"):
+        parts = self._split_values(line)
+        system['natoms'] = int(self._get_pair(parts[0])[1])
+        system['ntypes'] = int(self._get_pair(parts[1])[1])
+        system['style'] = self._get_pair(parts[2])[1]
+      elif line.startswith("Kspace style"):
+        system['kspace_style'] = self._get_pair(line)[1]
+      elif line.startswith("Dimensions"):
+        system['dimensions'] = int(self._get_pair(line)[1])
+      elif line.startswith("Orthogonal box"):
+        system['orthogonal_box'] = [float(x) for x in self._get_pair(line)[1].split('x')]
+      elif line.startswith("Boundaries"):
+        system['boundaries'] = self._get_pair(line)[1]
+      elif line.startswith("xlo"):
+        keys, values = [self._split_values(x) for x in self._get_pair(line)]
+        for key, value in zip(keys, values):
+          system[key] = float(value)
+      elif line.startswith("ylo"):
+        keys, values = [self._split_values(x) for x in self._get_pair(line)]
+        for key, value in zip(keys, values):
+          system[key] = float(value)
+      elif line.startswith("zlo"):
+        keys, values = [self._split_values(x) for x in self._get_pair(line)]
+        for key, value in zip(keys, values):
+          system[key] = float(value)
+      elif line.startswith("Molecule type"):
+        system['molecule_type'] = self._get_pair(line)[1]
+      elif line.startswith("Bonds"):
+        parts = self._split_values(line)
+        system['nbonds'] = int(self._get_pair(parts[0])[1])
+        system['nbondtypes'] = int(self._get_pair(parts[1])[1])
+        system['bond_style'] = self._get_pair(parts[2])[1]
+      elif line.startswith("Angles"):
+        parts = self._split_values(line)
+        system['nangles'] = int(self._get_pair(parts[0])[1])
+        system['nangletypes'] = int(self._get_pair(parts[1])[1])
+        system['angle_style'] = self._get_pair(parts[2])[1]
+      elif line.startswith("Dihedrals"):
+        parts = self._split_values(line)
+        system['ndihedrals'] = int(self._get_pair(parts[0])[1])
+        system['ndihedraltypes'] = int(self._get_pair(parts[1])[1])
+        system['dihedral_style'] = self._get_pair(parts[2])[1]
+      elif line.startswith("Impropers"):
+        parts = self._split_values(line)
+        system['nimpropers'] = int(self._get_pair(parts[0])[1])
+        system['nimpropertypes'] = int(self._get_pair(parts[1])[1])
+        system['improper_style'] = self._get_pair(parts[2])[1]
+
+    return system
+
+  def _parse_info_communication(self, output):
+    comm = {}
+
+    for line in output:
+      if line.startswith("MPI library"):
+        comm['mpi_version'] = line.split(':')[1].strip()
+      elif line.startswith("Comm style"):
+        parts = self._split_values(line)
+        comm['comm_style'] = self._get_pair(parts[0])[1]
+        comm['comm_layout'] = self._get_pair(parts[1])[1]
+      elif line.startswith("Processor grid"):
+        comm['proc_grid'] = [int(x) for x in self._get_pair(line)[1].split('x')]
+      elif line.startswith("Communicate velocities for ghost atoms"):
+        comm['ghost_velocity'] = (self._get_pair(line)[1] == "yes")
+      elif line.startswith("Nprocs"):
+        parts = self._split_values(line)
+        comm['nprocs'] = int(self._get_pair(parts[0])[1])
+        comm['nthreads'] = int(self._get_pair(parts[1])[1])
+    return comm
+
+  def _parse_element_list(self, output):
+    elements = []
+
+    for line in output:
+      if not line or (":" not in line): continue
+      element_info = self._split_values(line.split(':')[1].strip())
+      element = {'name': element_info[0]}
+      for key, value in [self._get_pair(x) for x in element_info[1:]]:
+        element[key] = value
+      elements.append(element)
+    return elements
+
+  def _parse_groups(self, output):
+    groups = []
+    group_pattern = re.compile(r"(?P<name>.+) \((?P<type>.+)\)")
+
+    for line in output:
+      m = group_pattern.match(line.split(':')[1].strip())
+      group = {'name': m.group('name'), 'type': m.group('type')}
+      groups.append(group)
+    return groups
+
+  def lmp_print(self, s):
+    """ needed for Python2 compatibility, since print is a reserved keyword """
+    return self.__getattr__("print")(s)
+
+  def __dir__(self):
+    return sorted(set(['angle_coeff', 'angle_style', 'atom_modify', 'atom_style', 'atom_style',
+    'bond_coeff', 'bond_style', 'boundary', 'change_box', 'communicate', 'compute',
+    'create_atoms', 'create_box', 'delete_atoms', 'delete_bonds', 'dielectric',
+    'dihedral_coeff', 'dihedral_style', 'dimension', 'dump', 'fix', 'fix_modify',
+    'group', 'improper_coeff', 'improper_style', 'include', 'kspace_modify',
+    'kspace_style', 'lattice', 'mass', 'minimize', 'min_style', 'neighbor',
+    'neigh_modify', 'newton', 'nthreads', 'pair_coeff', 'pair_modify',
+    'pair_style', 'processors', 'read', 'read_data', 'read_restart', 'region',
+    'replicate', 'reset_timestep', 'restart', 'run', 'run_style', 'thermo',
+    'thermo_modify', 'thermo_style', 'timestep', 'undump', 'unfix', 'units',
+    'variable', 'velocity', 'write_restart'] + self.lmp.available_styles("command")))
+
+  def lmp_info(self, s):
+      # skip anything before and after Info-Info-Info
+      # also skip timestamp line
+      output = self.__getattr__("info")(s)
+      indices = [index for index, line in enumerate(output) if line.startswith("Info-Info-Info-Info")]
+      start = indices[0]
+      end = indices[1]
+      return [line for line in output[start+2:end] if line]
+
+  def __getattr__(self, name):
+    """
+    This method is where the Python 'magic' happens. If a method is not
+    defined by the class PyLammps, it assumes it is a LAMMPS command. It takes
+    all the arguments, concatinates them to a single string, and executes it using
+    :py:meth:`lammps.PyLammps.command()`.
+
+    :param verbose: Print output of command
+    :type verbose:  bool
+    :return: line or list of lines of output, None if no output
+    :rtype: list or string
+    """
+    def handler(*args, **kwargs):
+      cmd_args = [name] + [str(x) for x in args]
+      self.lmp.flush_buffers()
+
+      with OutputCapture() as capture:
+        cmd = ' '.join(cmd_args)
+        self.command(cmd)
+        self.lmp.flush_buffers()
+        output = capture.output
+
+      comm = self.lmp.get_mpi_comm()
+      if comm:
+        output = self.lmp.comm.bcast(output, root=0)
+
+      if self.verbose or ('verbose' in kwargs and kwargs['verbose']):
+        print(output, end = '')
+
+      lines = output.splitlines()
+
+      if self.has_echo:
+        lines = lines[1:]
+
+      if len(lines) > 1:
+        return lines
+      elif len(lines) == 1:
+        return lines[0]
+      return None
+
+    return handler
+
+
+class IPyLammps(PyLammps):
+  """
+  IPython wrapper for LAMMPS which adds embedded graphics capabilities to PyLammmps interface
+
+  It either creates its own instance of :py:class:`lammps` or can be
+  initialized with an existing instance. The arguments are the same of the
+  lower-level interface. The original interface can still be accessed via
+  :py:attr:`PyLammps.lmp`.
+
+  :param name: "machine" name of the shared LAMMPS library ("mpi" loads ``liblammps_mpi.so``, "" loads ``liblammps.so``)
+  :type  name: string
+  :param cmdargs: list of command line arguments to be passed to the :cpp:func:`lammps_open` function.  The executable name is automatically added.
+  :type  cmdargs: list
+  :param ptr: pointer to a LAMMPS C++ class instance when called from an embedded Python interpreter.  None means load symbols from shared library.
+  :type  ptr: pointer
+  :param comm: MPI communicator (as provided by `mpi4py <mpi4py_docs_>`_). ``None`` means use ``MPI_COMM_WORLD`` implicitly.
+  :type  comm: MPI_Comm
+  """
+
+  def __init__(self,name="",cmdargs=None,ptr=None,comm=None):
+    super(IPyLammps, self).__init__(name=name,cmdargs=cmdargs,ptr=ptr,comm=comm)
+
+  def image(self, filename="snapshot.png", group="all", color="type", diameter="type",
+            size=None, view=None, center=None, up=None, zoom=1.0, background_color="white"):
+    """ Generate image using write_dump command and display it
+
+    See :doc:`dump image <dump_image>` for more information.
+
+    :param filename: Name of the image file that should be generated. The extension determines whether it is PNG or JPEG
+    :type filename: string
+    :param group: the group of atoms write_image should use
+    :type group: string
+    :param color: name of property used to determine color
+    :type color: string
+    :param diameter: name of property used to determine atom diameter
+    :type diameter: string
+    :param size: dimensions of image
+    :type size: tuple (width, height)
+    :param view: view parameters
+    :type view: tuple (theta, phi)
+    :param center: center parameters
+    :type center: tuple (flag, center_x, center_y, center_z)
+    :param up: vector pointing to up direction
+    :type up: tuple (up_x, up_y, up_z)
+    :param zoom: zoom factor
+    :type zoom: float
+    :param background_color: background color of scene
+    :type background_color: string
+
+    :return: Image instance used to display image in notebook
+    :rtype: :py:class:`IPython.core.display.Image`
+    """
+    cmd_args = [group, "image", filename, color, diameter]
+
+    if size is not None:
+      width = size[0]
+      height = size[1]
+      cmd_args += ["size", width, height]
+
+    if view is not None:
+      theta = view[0]
+      phi = view[1]
+      cmd_args += ["view", theta, phi]
+
+    if center is not None:
+      flag = center[0]
+      Cx = center[1]
+      Cy = center[2]
+      Cz = center[3]
+      cmd_args += ["center", flag, Cx, Cy, Cz]
+
+    if up is not None:
+      Ux = up[0]
+      Uy = up[1]
+      Uz = up[2]
+      cmd_args += ["up", Ux, Uy, Uz]
+
+    if zoom is not None:
+      cmd_args += ["zoom", zoom]
+
+    cmd_args.append("modify backcolor " + background_color)
+
+    self.write_dump(*cmd_args)
+    from IPython.core.display import Image
+    return Image(filename)
+
+  def video(self, filename):
+    """
+    Load video from file
+
+    Can be used to visualize videos from :doc:`dump movie <dump_image>`.
+
+    :param filename: Path to video file
+    :type filename: string
+    :return: HTML Video Tag used by notebook to embed a video
+    :rtype: :py:class:`IPython.display.HTML`
+    """
+    from IPython.display import HTML
+    return HTML("<video controls><source src=\"" + filename + "\"></video>")

From de12ea976222872e657fd11aac60c3b3e8bf0734 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 17:21:19 -0600
Subject: [PATCH 556/585] Clean up

---
 lammps | 1 -
 1 file changed, 1 deletion(-)
 delete mode 120000 lammps

diff --git a/lammps b/lammps
deleted file mode 120000
index 6ce10c039d..0000000000
--- a/lammps
+++ /dev/null
@@ -1 +0,0 @@
-python/lammps/
\ No newline at end of file

From 9e93eda19a29e8b78d91281b6ecc989addf30b55 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 7 Jul 2022 17:23:58 -0600
Subject: [PATCH 557/585] Format

---
 src/ML-SNAP/compute_snap.h | 1 -
 src/ML-SNAP/sna.cpp        | 1 -
 2 files changed, 2 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index 4ef714190c..0a9af58519 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -58,7 +58,6 @@ class ComputeSnap : public Compute {
   Compute *c_virial;
 
   void dbdotr_compute();
-
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp
index 30ae30ae4f..123c16e2ac 100644
--- a/src/ML-SNAP/sna.cpp
+++ b/src/ML-SNAP/sna.cpp
@@ -1334,7 +1334,6 @@ double SNA::memory_usage()
 
 void SNA::create_twojmax_arrays()
 {
-
   int jdimpq = twojmax + 2;
   memory->create(rootpqarray, jdimpq, jdimpq,
                  "sna:rootpqarray");

From d6426d5e42b2a91cbaa519a61c4a3ccfa226a5a5 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 8 Jul 2022 09:50:19 -0600
Subject: [PATCH 558/585] Small tweak

---
 src/pair_hybrid.cpp | 25 ++++++++++---------------
 src/pair_hybrid.h   |  1 -
 2 files changed, 10 insertions(+), 16 deletions(-)

diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 3af497ca15..368e6d938b 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -41,7 +41,6 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
 
   outerflag = 0;
   respaflag = 0;
-  style_cutoff_flag = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -57,8 +56,7 @@ PairHybrid::~PairHybrid()
     }
   }
   delete[] styles;
-  if (style_cutoff_flag)
-    delete[] cutmax_style;
+  delete[] cutmax_style;
   delete[] keywords;
   delete[] multiple;
 
@@ -301,10 +299,8 @@ void PairHybrid::settings(int narg, char **arg)
   // allocate list of sub-styles as big as possibly needed if no extra args
 
   styles = new Pair *[narg];
-  if (style_cutoff_flag) {
-    cutmax_style = new double[narg];
-    memset(cutmax_style, 0.0, narg*sizeof(double));
-  }
+  cutmax_style = new double[narg];
+  memset(cutmax_style, 0.0, narg*sizeof(double));
   keywords = new char *[narg];
   multiple = new int[narg];
 
@@ -724,10 +720,11 @@ double PairHybrid::init_one(int i, int j)
     }
     cutmax = MAX(cutmax,cut);
 
-    if (style_cutoff_flag) {
-      int istyle;
-      for (istyle = 0; istyle < nstyles; istyle++)
-        if (styles[istyle] == styles[map[i][j][k]]) break;
+    int istyle;
+    for (istyle = 0; istyle < nstyles; istyle++)
+      if (styles[istyle] == styles[map[i][j][k]]) break;
+
+    if (styles[istyle]->trim_flag) {
 
       if (cut > cutmax_style[istyle]) {
         cutmax_style[istyle] = cut;
@@ -802,10 +799,8 @@ void PairHybrid::read_restart(FILE *fp)
   delete[] compute_tally;
 
   styles = new Pair*[nstyles];
-  if (style_cutoff_flag) {
-    cutmax_style = new double[nstyles];
-    memset(cutmax_style, 0.0, nstyles*sizeof(double));
-  }
+  cutmax_style = new double[nstyles];
+  memset(cutmax_style, 0.0, nstyles*sizeof(double));
   keywords = new char*[nstyles];
   multiple = new int[nstyles];
 
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 97bb01d8e7..4247354d5e 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -70,7 +70,6 @@ class PairHybrid : public Pair {
  protected:
   int nstyles;           // # of sub-styles
   Pair **styles;         // list of Pair style classes
-  int style_cutoff_flag; // 1 if build a separate neigh list for each style
   double *cutmax_style;  // max cutoff for each style
   char **keywords;       // style name of each Pair style
   int *multiple;         // 0 if style used once, else Mth instance

From 31d88618c6ec18d1eeb58227feef4481e0f7b7e4 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 8 Jul 2022 09:58:42 -0600
Subject: [PATCH 559/585] Initialize variable

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

diff --git a/src/pair.cpp b/src/pair.cpp
index d41e7b706c..ff56cf4967 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -97,6 +97,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   tabinner_disp = sqrt(2.0);
   ftable = nullptr;
   fdisptable = nullptr;
+  trim_flag = 0;
 
   allocated = 0;
   suffix_flag = Suffix::NONE;

From ba2999dfbbc2213b041e64ae8da28c57b445ed46 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 8 Jul 2022 10:04:33 -0600
Subject: [PATCH 560/585] Whitespace

---
 src/neighbor.cpp                   | 2 +-
 src/npair_halffull_newton_trim.cpp | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index d5b4915f82..1a790169e3 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1162,7 +1162,7 @@ void Neighbor::morph_unique()
       } else {
         irq->cut = 0;
         irq->cutoff = 0.0;
-      } 
+      }
     }
 
     // avoid flagging a neighbor list as both INTEL and OPENMP
diff --git a/src/npair_halffull_newton_trim.cpp b/src/npair_halffull_newton_trim.cpp
index 89a28e81ae..26e46a0525 100644
--- a/src/npair_halffull_newton_trim.cpp
+++ b/src/npair_halffull_newton_trim.cpp
@@ -91,7 +91,7 @@ void NPairHalffullNewtonTrim::build(NeighList *list)
       delz = ztmp - x[j][2];
       rsq = delx * delx + dely * dely + delz * delz;
 
-      if (rsq > cutsq_custom) continue;      
+      if (rsq > cutsq_custom) continue;
 
       neighptr[n++] = joriginal;
     }

From 45a02e52395d7c5b9c2aa25f58e1d579acd82dca Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 8 Jul 2022 13:07:49 -0600
Subject: [PATCH 561/585] Cosmetic changes

---
 src/ML-SNAP/compute_snap.cpp | 26 +++++++++-----------------
 1 file changed, 9 insertions(+), 17 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 3200ecd756..15a2c6ebed 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -13,6 +13,7 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_snap.h"
+
 #include "sna.h"
 #include "atom.h"
 #include "update.h"
@@ -145,12 +146,12 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"dgradflag") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute snap command");
-      dgradflag = atoi(arg[iarg+1]);
+      dgradflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute snap command");
-      switchinnerflag = atoi(arg[iarg+1]);
+      switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
       iarg++;
@@ -228,7 +229,6 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeSnap::~ComputeSnap()
 {
-
   memory->destroy(snap);
   memory->destroy(snapall);
   memory->destroy(snap_peratom);
@@ -252,9 +252,8 @@ void ComputeSnap::init()
   if (force->pair == nullptr)
     error->all(FLERR,"Compute snap requires a pair style be defined");
 
-  if (cutmax > force->pair->cutforce){
+  if (cutmax > force->pair->cutforce)
     error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff");
-  }
 
   // need an occasional full neighbor list
 
@@ -321,17 +320,15 @@ void ComputeSnap::compute_array()
 
   // clear global array
 
-  for (int irow = 0; irow < size_array_rows; irow++){
-    for (int icoeff = 0; icoeff < size_array_cols; icoeff++){
+  for (int irow = 0; irow < size_array_rows; irow++)
+    for (int icoeff = 0; icoeff < size_array_cols; icoeff++)
       snap[irow][icoeff] = 0.0;
-    }
-  }
 
   // clear local peratom array
+
   for (int i = 0; i < ntotal; i++)
-    for (int icoeff = 0; icoeff < size_peratom; icoeff++) {
+    for (int icoeff = 0; icoeff < size_peratom; icoeff++)
       snap_peratom[i][icoeff] = 0.0;
-    }
 
   // invoke full neighbor list (will copy or build if necessary)
 
@@ -537,7 +534,6 @@ void ComputeSnap::compute_array()
               snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
             }
           }
-
       } // loop over jj inside
 
       // accumulate Bi
@@ -569,9 +565,7 @@ void ComputeSnap::compute_array()
           snap[irow][k++] += snaptr->blist[icoeff];
           numneigh_sum += ninside;
         }
-
-    } // if (mask[i] & groupbit)
-
+    }
   } // for (int ii = 0; ii < inum; ii++) {
 
   // accumulate bispectrum force contributions to global array
@@ -604,7 +598,6 @@ void ComputeSnap::compute_array()
       snap[irow++][lastcol] = atom->f[i][1];
       snap[irow][lastcol] = atom->f[i][2];
     }
-
   } else {
 
     // for dgradflag=1, put forces at first 3 columns of bik rows
@@ -632,7 +625,6 @@ void ComputeSnap::compute_array()
     int irow = 0;
     double reference_energy = c_pe->compute_scalar();
     snapall[irow][lastcol] = reference_energy;
-
   } else {
 
     // assign reference energy right after the dgrad rows, first column

From e7f11a82ac6a63eb3ff953056acaf5d7868cd18c Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 8 Jul 2022 13:24:26 -0600
Subject: [PATCH 562/585] More cosmetic changes

---
 src/ML-SNAP/compute_snap.cpp | 13 ++++---------
 1 file changed, 4 insertions(+), 9 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 15a2c6ebed..86edcf99fe 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -205,7 +205,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   ndims_force = 3;
   ndims_virial = 6;
   yoffset = nvalues;
-  zoffset = 2 * nvalues;
+  zoffset = 2*nvalues;
   natoms = atom->natoms;
   bik_rows = 1;
   if (bikflag) bik_rows = natoms;
@@ -236,13 +236,13 @@ ComputeSnap::~ComputeSnap()
   memory->destroy(wjelem);
   memory->destroy(cutsq);
   delete snaptr;
+
   if (chemflag) memory->destroy(map);
 
   if (switchinnerflag) {
     memory->destroy(sinnerelem);
     memory->destroy(dinnerelem);
   }
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -304,7 +304,6 @@ void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeSnap::compute_array()
 {
-
   int ntotal = atom->nlocal + atom->nghost;
 
   invoked_array = update->ntimestep;
@@ -345,9 +344,7 @@ void ComputeSnap::compute_array()
 
   double** const x = atom->x;
   const int* const mask = atom->mask;
-  int ninside;
-  int numneigh_sum = 0;
-  int dgrad_row_indx;
+
   for (int ii = 0; ii < inum; ii++) {
     int irow = 0;
     if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
@@ -407,7 +404,7 @@ void ComputeSnap::compute_array()
 
       // assign quantities in snaptr
 
-      ninside=0;
+      int ninside=0;
       for (int jj = 0; jj < jnum; jj++) {
         int j = jlist[jj];
         j &= NEIGHMASK;
@@ -563,7 +560,6 @@ void ComputeSnap::compute_array()
           int k = 3;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++)
           snap[irow][k++] += snaptr->blist[icoeff];
-          numneigh_sum += ninside;
         }
     }
   } // for (int ii = 0; ii < inum; ii++) {
@@ -571,7 +567,6 @@ void ComputeSnap::compute_array()
   // accumulate bispectrum force contributions to global array
 
   if (!dgradflag) {
-
     for (int itype = 0; itype < atom->ntypes; itype++) {
       const int typeoffset_local = ndims_peratom*nvalues*itype;
       const int typeoffset_global = nvalues*itype;

From b4424e77b11fa2f1240cbd303937184b38a43350 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 8 Jul 2022 13:32:51 -0600
Subject: [PATCH 563/585] More cosmetic changes 2

---
 src/ML-SNAP/compute_snap.cpp | 12 ++++--------
 1 file changed, 4 insertions(+), 8 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 86edcf99fe..7865829a01 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -144,13 +144,11 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
       bikflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"dgradflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
+      if (iarg + 2 > narg) error->all(FLERR,"Illegal compute snap command");
       dgradflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snap command");
+      if (iarg + 2 > narg) error->all(FLERR,"Illegal compute snap command");
       switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
@@ -191,10 +189,8 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   if (dgradflag && quadraticflag)
     error->all(FLERR,"Illegal compute snap command: dgradflag=1 not implemented for quadratic SNAP");
 
-  snaptr = new SNA(lmp, rfac0, twojmax,
-                   rmin0, switchflag, bzeroflag,
-                   chemflag, bnormflag, wselfallflag,
-                   nelements, switchinnerflag);
+  snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
+                   wselfallflag, nelements, switchinnerflag);
 
   ncoeff = snaptr->ncoeff;
   nvalues = ncoeff;

From 9f309d56fef96b1ba47f44da106e87828c9be80b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 9 Jul 2022 16:06:21 -0400
Subject: [PATCH 564/585] a few more programming style changes

---
 src/ML-SNAP/compute_snap.cpp | 24 ++++++++++++------------
 1 file changed, 12 insertions(+), 12 deletions(-)

diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 7865829a01..5d2f3666bc 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -14,17 +14,17 @@
 
 #include "compute_snap.h"
 
-#include "sna.h"
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "force.h"
-#include "pair.h"
 #include "comm.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "sna.h"
+#include "update.h"
 
 #include <cstring>
 
@@ -207,7 +207,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   if (bikflag) bik_rows = natoms;
   dgrad_rows = ndims_force*natoms;
   size_array_rows = bik_rows+dgrad_rows + ndims_virial;
-  if (dgradflag){
+  if (dgradflag) {
     size_array_rows = bik_rows + 3*natoms*natoms + 1;
     size_array_cols = nvalues + 3;
     error->warning(FLERR,"dgradflag=1 creates a N^2 array, beware of large systems.");
@@ -360,7 +360,7 @@ void ComputeSnap::compute_array()
       const int typeoffset_local = ndims_peratom*nvalues*(itype-1);
       const int typeoffset_global = nvalues*(itype-1);
 
-      if (dgradflag){
+      if (dgradflag) {
 
         // dBi/dRi tags
 
@@ -376,7 +376,7 @@ void ComputeSnap::compute_array()
 
         // dBi/dRj tags
 
-        for (int j=0; j<natoms; j++){
+        for (int j=0; j<natoms; j++) {
           snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
           snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = j;
           snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
@@ -593,7 +593,7 @@ void ComputeSnap::compute_array()
 
     // for dgradflag=1, put forces at first 3 columns of bik rows
 
-    for (int i=0; i<atom->nlocal; i++){
+    for (int i=0; i<atom->nlocal; i++) {
       int iglobal = atom->tag[i];
       snap[iglobal-1][0+0] = atom->f[i][0];
       snap[iglobal-1][0+1] = atom->f[i][1];

From ee8fa353556a3ea35ba8e85970dbf2feab56cb01 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 9 Jul 2022 16:07:55 -0400
Subject: [PATCH 565/585] fix typo

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

diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 5efecd6738..1b6b200685 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -536,7 +536,7 @@ columns corresponding to the type of that atom. This is not true in the case
 of *dgradflag* keyword = 1 (see below).
 
 If the *dgradflag* keyword is set to 1, this changes the structure of the
-gloabl array completely.
+global array completely.
 Here the *snad/atom* quantities are replaced with rows corresponding to
 descriptor gradient components on single atoms:
 

From bf6ad1bb453a36791ca9844f9f36386faa97fbeb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 10 Jul 2022 05:00:03 -0400
Subject: [PATCH 566/585] add option to read_dump that prevents resetting the
 timestep

---
 doc/src/dump.rst      |  5 +++++
 doc/src/read_dump.rst | 35 +++++++++++++++++++----------------
 src/read_dump.cpp     |  7 ++++++-
 src/read_dump.h       |  3 ++-
 4 files changed, 32 insertions(+), 18 deletions(-)

diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index 4417e186ec..843d2e4883 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -783,6 +783,11 @@ To write gzipped dump files, you must either compile LAMMPS with the
 -DLAMMPS_GZIP option or use the styles from the COMPRESS package.
 See the :doc:`Build settings <Build_settings>` page for details.
 
+While a dump command is active (i.e. has not been stopped by using
+the undump command), no commands may be used that will change the
+timestep (e.g. :doc:`reset_timestep <reset_timestep>`).  LAMMPS
+will terminate with an error otherwise.
+
 The *atom/gz*, *cfg/gz*, *custom/gz*, and *xyz/gz* styles are part of
 the COMPRESS package.  They are only enabled if LAMMPS was built with
 that package.  See the :doc:`Build package <Build_package>` page for
diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst
index 3a771b9c2d..c98347914b 100644
--- a/doc/src/read_dump.rst
+++ b/doc/src/read_dump.rst
@@ -24,12 +24,13 @@ Syntax
        *fx*,\ *fy*,\ *fz* = force components
 
 * zero or more keyword/value pairs may be appended
-* keyword = *nfile* or *box* or *replace* or *purge* or *trim* or *add* or *label* or *scaled* or *wrapped* or *format*
+* keyword = *nfile* or *box* or *timestep* or *replace* or *purge* or *trim* or *add* or *label* or *scaled* or *wrapped* or *format*
 
   .. parsed-literal::
 
        *nfile* value = Nfiles = how many parallel dump files exist
        *box* value = *yes* or *no* = replace simulation box with dump box
+       *timestep* value = *yes* or *no* = reset simulation timestep with dump timestep
        *replace* value = *yes* or *no* = overwrite atoms with dump atoms
        *purge* value = *yes* or *no* = delete all atoms before adding dump atoms
        *trim* value = *yes* or *no* = trim atoms not in dump snapshot
@@ -60,6 +61,7 @@ Examples
    read_dump dump.dcd 0 x y z box yes format molfile dcd
    read_dump dump.file 1000 x y z vx vy vz box yes format molfile lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile
    read_dump dump.file 5000 x y vx vy trim yes
+   read_dump dump.file 5000 x y vx vy add yes box no timestep no
    read_dump ../run7/dump.file.gz 10000 x y z box yes
    read_dump dump.xyz 10 x y z box no format molfile xyz ../plugins
    read_dump dump.dcd 0 x y z format molfile dcd
@@ -71,9 +73,9 @@ Description
 """""""""""
 
 Read atom information from a dump file to overwrite the current atom
-coordinates, and optionally the atom velocities and image flags and
-the simulation box dimensions.  This is useful for restarting a run
-from a particular snapshot in a dump file.  See the
+coordinates, and optionally the atom velocities and image flags, the
+simulation timestep, and the simulation box dimensions.  This is useful
+for restarting a run from a particular snapshot in a dump file.  See the
 :doc:`read_restart <read_restart>` and :doc:`read_data <read_data>`
 commands for alternative methods to do this.  Also see the
 :doc:`rerun <rerun>` command for a means of reading multiple snapshots
@@ -89,9 +91,9 @@ Also note that reading per-atom information from a dump snapshot is
 limited to the atom coordinates, velocities and image flags, as
 explained below.  Other atom properties, which may be necessary to run
 a valid simulation, such as atom charge, or bond topology information
-for a molecular system, are not read from (or even contained in) dump
-files.  Thus this auxiliary information should be defined in the usual
-way, e.g. in a data file read in by a :doc:`read_data <read_data>`
+for a molecular system, are not read from (or may not even be contained
+in) dump files.  Thus this auxiliary information should be defined in
+the usual way, e.g. in a data file read in by a :doc:`read_data <read_data>`
 command, before using the read_dump command, or by the :doc:`set <set>`
 command, after the dump snapshot is read.
 
@@ -165,11 +167,10 @@ variable *ntimestep*:
     uint64_t  ntimestep  5*scalar
       (0)    0 50 100 150 200
 
-Note that the *xyz*
-and *molfile* formats do not store the timestep.  For these formats,
-timesteps are numbered logically, in a sequential manner, starting
-from 0.  Thus to access the 10th snapshot in an *xyz* or *mofile*
-formatted dump file, use *Nstep* = 9.
+Note that the *xyz* and *molfile* formats do not store the timestep.
+For these formats, timesteps are numbered logically, in a sequential
+manner, starting from 0.  Thus to access the 10th snapshot in an *xyz*
+or *mofile* formatted dump file, use *Nstep* = 9.
 
 The dimensions of the simulation box for the selected snapshot are
 also read; see the *box* keyword discussion below.  For the *native*
@@ -266,8 +267,10 @@ for how this is done, determined by the specified fields and optional
 keywords.
 
 The timestep of the snapshot becomes the current timestep for the
-simulation.  See the :doc:`reset_timestep <reset_timestep>` command if
-you wish to change this after the dump snapshot is read.
+simulation unless the *timestep* keyword is specified with a *no* value
+(default setting is *yes*).  See the :doc:`reset_timestep <reset_timestep>`
+command if you wish to change this to a different value after the dump
+snapshot is read.
 
 If the *box* keyword is specified with a *yes* value, then the current
 simulation box dimensions are replaced by the dump snapshot box
@@ -391,7 +394,7 @@ Related commands
 Default
 """""""
 
-The option defaults are box = yes, replace = yes, purge = no, trim =
-no, add = no, scaled = no, wrapped = yes, and format = native.
+The option defaults are box = yes, timestep = yes, replace = yes, purge = no,
+trim = no, add = no, scaled = no, wrapped = yes, and format = native.
 
 .. _vmd: http://www.ks.uiuc.edu/Research/vmd
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 8af19ee601..aa9ec0bbf0 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -121,7 +121,7 @@ void ReadDump::command(int narg, char **arg)
 
   // reset timestep to nstep
 
-  update->reset_timestep(nstep, true);
+  if (timestepflag) update->reset_timestep(nstep, true);
 
   // counters
 
@@ -1202,6 +1202,7 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
 
   multiproc_nfile = 0;
   boxflag = 1;
+  timestepflag = 1;
   replaceflag = 1;
   purgeflag = 0;
   trimflag = 0;
@@ -1219,6 +1220,10 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
       boxflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"timestep") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      timestepflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
     } else if (strcmp(arg[iarg],"replace") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
       replaceflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
diff --git a/src/read_dump.h b/src/read_dump.h
index 1a94cd1cd3..506cd197c1 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -63,7 +63,8 @@ class ReadDump : public Command {
   int dimension;    // same as in Domain
   int triclinic;
 
-  int boxflag;                 // overwrite simulation with dump file box params
+  int boxflag;                 // overwrite simulation box with dump file box params
+  int timestepflag;            // overwrite simulation timestep with dump file timestep
   int replaceflag, addflag;    // flags for processing dump snapshot atoms
   int trimflag, purgeflag;
   int scaleflag;        // user 0/1 if dump file coords are unscaled/scaled

From 97824a6d462478b9361fe6a385ffe2752c45c77e Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Mon, 11 Jul 2022 09:04:51 -0600
Subject: [PATCH 567/585] Fix logic issue

---
 src/neigh_list.cpp |  2 ++
 src/neighbor.cpp   | 17 ++++++++++++-----
 2 files changed, 14 insertions(+), 5 deletions(-)

diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index 3fbbd81d2e..d8fe7a8c27 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -289,6 +289,8 @@ void NeighList::print_attributes()
   printf("  %d = skip flag\n",rq->skip);
   printf("  %d = off2on\n",rq->off2on);
   printf("  %d = copy flag\n",rq->copy);
+  printf("  %d = trim flag\n",rq->trim);
+  printf("  %d = kk2cpu flag\n",kk2cpu);
   printf("  %d = half/full\n",rq->halffull);
   printf("\n");
 }
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 1a790169e3..7db84a6945 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1354,6 +1354,7 @@ void Neighbor::morph_halffull()
 
   for (i = 0; i < nrequest; i++) {
     irq = requests[i];
+    int trim_flag = irq->trim;
 
     // only processing half lists
 
@@ -1387,7 +1388,7 @@ void Neighbor::morph_halffull()
       else jcut = cutneighmax;
 
       if (icut > jcut) continue;
-      else if (icut != jcut) irq->trim = 1;
+      else if (icut != jcut) trim_flag = 1;
 
       // these flags must be same,
       //   else 2 lists do not store same pairs
@@ -1419,7 +1420,8 @@ void Neighbor::morph_halffull()
     if (jj < nrequest) {
       irq->halffull = 1;
       irq->halffulllist = j;
-    } else irq->trim = 0;
+      irq->trim = trim_flag;
+    }
   }
 }
 
@@ -1436,6 +1438,7 @@ void Neighbor::morph_copy_trim()
 
   for (i = 0; i < nrequest; i++) {
     irq = requests[i];
+    int trim_flag = irq->trim;
 
     // this list is already a copy list due to another morph method
 
@@ -1463,7 +1466,7 @@ void Neighbor::morph_copy_trim()
       else jcut = cutneighmax;
 
       if (icut > jcut) continue;
-      else if (icut != jcut) irq->trim = 1;
+      else if (icut != jcut) trim_flag = 1;
 
       // other list (jrq) to copy from must be perpetual
       // list that becomes a copy list (irq) can be perpetual or occasional
@@ -1529,7 +1532,8 @@ void Neighbor::morph_copy_trim()
       irq->copy = 1;
       if (jrq->copy) irq->copylist = jrq->copylist;
       else irq->copylist = j;
-    } else irq->trim = 0;
+      irq->trim = trim_flag;
+    }
   }
 }
 
@@ -1749,7 +1753,10 @@ void Neighbor::print_pairwise_info()
       else
         out += fmt::format(", copy from ({})",rq->copylist+1);
     } else if (rq->halffull)
-      out += fmt::format(", half/full from ({})",rq->halffulllist+1);
+      if (rq->trim)
+        out += fmt::format(", half/full trim from ({})",rq->halffulllist+1);
+      else
+        out += fmt::format(", half/full from ({})",rq->halffulllist+1);
     else if (rq->skip)
       out += fmt::format(", skip from ({})",rq->skiplist+1);
     out += "\n";

From c817a495e7b9ec965a3a77f4c85cb5da106dc6e2 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 11 Jul 2022 09:44:23 -0600
Subject: [PATCH 568/585] tweak README files

---
 examples/amoeba/README | 3 ++-
 tools/tinker/README    | 2 +-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/examples/amoeba/README b/examples/amoeba/README
index 7207593c47..969ecf4e22 100644
--- a/examples/amoeba/README
+++ b/examples/amoeba/README
@@ -1,4 +1,5 @@
-Data files in this directory were created by the tools/tinker/tinker2lmp.py script
+Data files in this directory were created using the
+tools/tinker/tinker2lmp.py script as follows:
 
 ** water_dimer:
 
diff --git a/tools/tinker/README b/tools/tinker/README
index 04ee066642..018db181c8 100644
--- a/tools/tinker/README
+++ b/tools/tinker/README
@@ -1,4 +1,4 @@
-Examples of how this tool created the data files in the
+Examples for how this tool created the data files in the
 examples/amoeba directory:
 
 ** water_dimer:

From 1bdaf9c99fa57ec66efeba52dc2e89916b7bfdb1 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Mon, 11 Jul 2022 10:22:08 -0600
Subject: [PATCH 569/585] Small tweak to clarify doc page

---
 doc/src/pair_modify.rst | 11 +++++++----
 src/neigh_request.h     |  2 +-
 2 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/doc/src/pair_modify.rst b/doc/src/pair_modify.rst
index 506867f2a3..e843acee16 100644
--- a/doc/src/pair_modify.rst
+++ b/doc/src/pair_modify.rst
@@ -287,9 +287,10 @@ the *pair* keyword.  Use *no* to disable, or *yes* to enable.
 The *neigh/trim* keyword controls whether an explicit cutoff is set
 for each neighbor list requested by the individual pair sub-styles
 when using :doc:`pair hybrid\*/overlay <pair_hybrid_overlay>`.  When
-this keyword is set to *no*, then the cutoff of the pair sub-style
-neighbor will be set to the master list distance, and if possible the
-neighbor list will be copied directly from another list. When this
+this keyword is set to *no*, then the cutoff of each pair sub-style
+neighbor list will be set equal to the largest cutoff, even if a
+shorter cutoff is specified for a particular sub-style. If possible
+the neighbor list will be copied directly from another list. When this
 keyword is set to *yes* then the cutoff of the neighbor list will be
 explicitly set to the value requested by the pair sub-style, and if
 possible the list will be created by trimming from another list with a
@@ -297,7 +298,9 @@ longer cutoff, otherwise a new neighbor list will be created with the
 specified cutoff.  The *yes* option can be faster when there are
 multiple pair styles with different cutoffs since the number of
 pair-wise distance checks between neighbors is reduced (but the time
-required to build the neighbor lists is increased).
+required to build the neighbor lists is increased). The *no* option
+could be faster when two or more neighbor lists have similar (but not
+exactly the same) cutoffs.
 
 .. note::
 
diff --git a/src/neigh_request.h b/src/neigh_request.h
index 9dfc03f7f0..13b5b11466 100644
--- a/src/neigh_request.h
+++ b/src/neigh_request.h
@@ -102,7 +102,7 @@ class NeighRequest : protected Pointers {
   int off2on;      // 1 if this is newton on list, but skips from off list
 
   int copy;        // 1 if this list copied from another list
-  int trim;        // 1 if this list copied from another list and then trimmed
+  int trim;        // 1 if this list trimmed from another list
   int copylist;    // index of list to copy from
 
   int halffull;        // 1 if half list computed from another full list

From 6ffde544e1e575c29f9938433cc283b5a1b5c1bf Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Mon, 11 Jul 2022 10:23:55 -0600
Subject: [PATCH 570/585] Change default

---
 doc/src/pair_modify.rst | 2 +-
 src/pair.cpp            | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/pair_modify.rst b/doc/src/pair_modify.rst
index e843acee16..a0161b35e5 100644
--- a/doc/src/pair_modify.rst
+++ b/doc/src/pair_modify.rst
@@ -328,7 +328,7 @@ Default
 """""""
 
 The option defaults are mix = geometric, shift = no, table = 12,
-tabinner = sqrt(2.0), tail = no, compute = yes, and neigh/trim no.
+tabinner = sqrt(2.0), tail = no, compute = yes, and neigh/trim yes.
 
 Note that some pair styles perform mixing, but only a certain style of
 mixing.  See the doc pages for individual pair styles for details.
diff --git a/src/pair.cpp b/src/pair.cpp
index ff56cf4967..4d42035fd1 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -97,7 +97,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   tabinner_disp = sqrt(2.0);
   ftable = nullptr;
   fdisptable = nullptr;
-  trim_flag = 0;
+  trim_flag = 1;
 
   allocated = 0;
   suffix_flag = Suffix::NONE;

From 66b99008ef1edd7c71460c4aa438dd7cc702caa0 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Mon, 11 Jul 2022 11:18:54 -0600
Subject: [PATCH 571/585] Fix memory issue

---
 src/neighbor.cpp | 11 +++++++----
 1 file changed, 7 insertions(+), 4 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 7db84a6945..0feeb0a219 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -830,10 +830,6 @@ int Neighbor::init_pair()
                    "with ghost info");
   }
 
-  // sort requests by cutoff distance for trimming
-
-  sort_requests();
-
   // morph requests in various ways
   // purpose is to avoid duplicate or inefficient builds
   // may add new requests if a needed request to derive from does not exist
@@ -854,6 +850,13 @@ int Neighbor::init_pair()
   morph_unique();
   morph_skip();
   morph_granular();     // this method can change flags set by requestor
+
+  // sort requests by cutoff distance for trimming, used by
+  //  morph_halffull and morph_copy_trim. Must come after
+  //  morph_skip() which change the number of reqeuests
+
+  sort_requests();
+
   morph_halffull();
   morph_copy_trim();
 

From f795cf0001b5301151071cb890e7523e92bc76a4 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Mon, 11 Jul 2022 11:22:06 -0600
Subject: [PATCH 572/585] typo

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

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 0feeb0a219..35b86ff106 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -853,7 +853,7 @@ int Neighbor::init_pair()
 
   // sort requests by cutoff distance for trimming, used by
   //  morph_halffull and morph_copy_trim. Must come after
-  //  morph_skip() which change the number of reqeuests
+  //  morph_skip() which change the number of requests
 
   sort_requests();
 

From 51ac15bdc79aca959b51ec38588749985113bc11 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Mon, 11 Jul 2022 17:06:12 -0600
Subject: [PATCH 573/585] Fix sorting issue

---
 src/neighbor.cpp | 10 ++++++----
 1 file changed, 6 insertions(+), 4 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 35b86ff106..61035ce36c 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1122,7 +1122,7 @@ void Neighbor::sort_requests()
   for (i = 0; i < nrequest; i++) {
     double cutoff_min = cutneighmax;
 
-    for (j = i; j < nrequest; j++) {
+    for (j = i; j < nrequest-1; j++) {
       jrq = requests[j_sorted[j]];
       if (jrq->cut) jcut = jrq->cutoff;
       else jcut = cutneighmax;
@@ -1133,7 +1133,7 @@ void Neighbor::sort_requests()
       }
     }
     int tmp = j_sorted[i];
-    j_sorted[i] = jmin;
+    j_sorted[i] = j_sorted[jmin];
     j_sorted[jmin] = tmp;
   }
 }
@@ -1533,9 +1533,11 @@ void Neighbor::morph_copy_trim()
 
     if (jj < nrequest) {
       irq->copy = 1;
-      if (jrq->copy) irq->copylist = jrq->copylist;
-      else irq->copylist = j;
       irq->trim = trim_flag;
+      if (jrq->copy && irq->cutoff == requests[jrq->copylist]->cutoff)
+        irq->copylist = jrq->copylist;
+      else
+        irq->copylist = j;
     }
   }
 }

From f0d8ced6ffc8a1a67c2619f38138d76a7049a20b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 12 Jul 2022 00:03:36 -0400
Subject: [PATCH 574/585] fix uninitialized variable bug

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

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 61035ce36c..deafc94a19 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1121,6 +1121,7 @@ void Neighbor::sort_requests()
 
   for (i = 0; i < nrequest; i++) {
     double cutoff_min = cutneighmax;
+    jmin = i;
 
     for (j = i; j < nrequest-1; j++) {
       jrq = requests[j_sorted[j]];

From 4cb38038c8baed0412e1ef821bf503004c9fb6a4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 12 Jul 2022 00:14:26 -0400
Subject: [PATCH 575/585] fix segfault in pair style hybrid/scaled due to
 unallocated data

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

diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index 2c0c574f70..a059deb3fb 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -276,6 +276,8 @@ void PairHybridScaled::settings(int narg, char **arg)
   // allocate list of sub-styles as big as possibly needed if no extra args
 
   styles = new Pair *[narg];
+  cutmax_style = new double[narg];
+  memset(cutmax_style, 0.0, narg*sizeof(double));
   keywords = new char *[narg];
   multiple = new int[narg];
 

From 56dc342b5b22b25f6e21e2ab2df3e0314ddb0acf Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 12 Jul 2022 08:25:20 -0600
Subject: [PATCH 576/585] Disable trim from OPENMP and INTEL packages

---
 src/neighbor.cpp | 38 ++++++++++++++++++++++++--------------
 1 file changed, 24 insertions(+), 14 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index deafc94a19..07eaf156a0 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1383,16 +1383,21 @@ void Neighbor::morph_halffull()
       if (jrq->occasional) continue;
       if (!jrq->full) continue;
 
-      // trim a list with longer cutoff
+      // trim a list with longer cutoff (not yet supported by OPENMP or INTEL)
 
-      if (irq->cut) icut = irq->cutoff;
-      else icut = cutneighmax;
+      if (irq->omp || irq->intel) {
+        if (irq->cut != jrq->cut) continue;
+        if (irq->cutoff != jrq->cutoff) continue;
+      } else {
+        if (irq->cut) icut = irq->cutoff;
+        else icut = cutneighmax;
 
-      if (jrq->cut) jcut = jrq->cutoff;
-      else jcut = cutneighmax;
+        if (jrq->cut) jcut = jrq->cutoff;
+        else jcut = cutneighmax;
 
-      if (icut > jcut) continue;
-      else if (icut != jcut) trim_flag = 1;
+        if (icut > jcut) continue;
+        else if (icut != jcut) trim_flag = 1;
+      }
 
       // these flags must be same,
       //   else 2 lists do not store same pairs
@@ -1461,16 +1466,21 @@ void Neighbor::morph_copy_trim()
 
       if (jrq->copy && jrq->copylist == i) continue;
 
-      // trim a list with longer cutoff
+      // trim a list with longer cutoff (not yet supported by OPENMP or INTEL)
 
-      if (irq->cut) icut = irq->cutoff;
-      else icut = cutneighmax;
+      if (irq->omp || irq->intel) {
+        if (irq->cut != jrq->cut) continue;
+        if (irq->cutoff != jrq->cutoff) continue;
+      } else {
+        if (irq->cut) icut = irq->cutoff;
+        else icut = cutneighmax;
 
-      if (jrq->cut) jcut = jrq->cutoff;
-      else jcut = cutneighmax;
+        if (jrq->cut) jcut = jrq->cutoff;
+        else jcut = cutneighmax;
 
-      if (icut > jcut) continue;
-      else if (icut != jcut) trim_flag = 1;
+        if (icut > jcut) continue;
+        else if (icut != jcut) trim_flag = 1;
+      }
 
       // other list (jrq) to copy from must be perpetual
       // list that becomes a copy list (irq) can be perpetual or occasional

From bc79fc6fa3374026e7011e5109e8048f553f2600 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 12 Jul 2022 08:26:39 -0600
Subject: [PATCH 577/585] Clarify docs

---
 doc/src/pair_modify.rst | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/src/pair_modify.rst b/doc/src/pair_modify.rst
index a0161b35e5..70e0e6c870 100644
--- a/doc/src/pair_modify.rst
+++ b/doc/src/pair_modify.rst
@@ -305,7 +305,8 @@ exactly the same) cutoffs.
 .. note::
 
    The "pair_modify neigh/trim" command only applies when there are
-   multiple pair sub-styles, i.e. when using pair hybrid/overlay
+   multiple pair sub-styles with different cutoffs, i.e. when using
+   pair hybrid/overlay
 
 ----------
 

From d67ab73a892f73bf514f1a7a1041ab1741fb8cfb Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 12 Jul 2022 09:13:07 -0600
Subject: [PATCH 578/585] Revert 56dc342

---
 src/neighbor.cpp | 38 ++++++++++++++------------------------
 1 file changed, 14 insertions(+), 24 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 07eaf156a0..deafc94a19 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1383,21 +1383,16 @@ void Neighbor::morph_halffull()
       if (jrq->occasional) continue;
       if (!jrq->full) continue;
 
-      // trim a list with longer cutoff (not yet supported by OPENMP or INTEL)
+      // trim a list with longer cutoff
 
-      if (irq->omp || irq->intel) {
-        if (irq->cut != jrq->cut) continue;
-        if (irq->cutoff != jrq->cutoff) continue;
-      } else {
-        if (irq->cut) icut = irq->cutoff;
-        else icut = cutneighmax;
+      if (irq->cut) icut = irq->cutoff;
+      else icut = cutneighmax;
 
-        if (jrq->cut) jcut = jrq->cutoff;
-        else jcut = cutneighmax;
+      if (jrq->cut) jcut = jrq->cutoff;
+      else jcut = cutneighmax;
 
-        if (icut > jcut) continue;
-        else if (icut != jcut) trim_flag = 1;
-      }
+      if (icut > jcut) continue;
+      else if (icut != jcut) trim_flag = 1;
 
       // these flags must be same,
       //   else 2 lists do not store same pairs
@@ -1466,21 +1461,16 @@ void Neighbor::morph_copy_trim()
 
       if (jrq->copy && jrq->copylist == i) continue;
 
-      // trim a list with longer cutoff (not yet supported by OPENMP or INTEL)
+      // trim a list with longer cutoff
 
-      if (irq->omp || irq->intel) {
-        if (irq->cut != jrq->cut) continue;
-        if (irq->cutoff != jrq->cutoff) continue;
-      } else {
-        if (irq->cut) icut = irq->cutoff;
-        else icut = cutneighmax;
+      if (irq->cut) icut = irq->cutoff;
+      else icut = cutneighmax;
 
-        if (jrq->cut) jcut = jrq->cutoff;
-        else jcut = cutneighmax;
+      if (jrq->cut) jcut = jrq->cutoff;
+      else jcut = cutneighmax;
 
-        if (icut > jcut) continue;
-        else if (icut != jcut) trim_flag = 1;
-      }
+      if (icut > jcut) continue;
+      else if (icut != jcut) trim_flag = 1;
 
       // other list (jrq) to copy from must be perpetual
       // list that becomes a copy list (irq) can be perpetual or occasional

From 1cc5b8aa950d1f58a26c638b7dba03975539e6c2 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 12 Jul 2022 09:14:52 -0600
Subject: [PATCH 579/585] Add trim methods from OPENMP

---
 .../npair_halffull_newtoff_trim_omp.cpp       | 109 ++++++++++++++++
 src/OPENMP/npair_halffull_newtoff_trim_omp.h  |  44 +++++++
 src/OPENMP/npair_halffull_newton_trim_omp.cpp | 118 ++++++++++++++++++
 src/OPENMP/npair_halffull_newton_trim_omp.h   |  44 +++++++
 src/OPENMP/npair_trim_omp.cpp                 | 108 ++++++++++++++++
 src/OPENMP/npair_trim_omp.h                   |  39 ++++++
 6 files changed, 462 insertions(+)
 create mode 100644 src/OPENMP/npair_halffull_newtoff_trim_omp.cpp
 create mode 100644 src/OPENMP/npair_halffull_newtoff_trim_omp.h
 create mode 100644 src/OPENMP/npair_halffull_newton_trim_omp.cpp
 create mode 100644 src/OPENMP/npair_halffull_newton_trim_omp.h
 create mode 100644 src/OPENMP/npair_trim_omp.cpp
 create mode 100644 src/OPENMP/npair_trim_omp.h

diff --git a/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp b/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp
new file mode 100644
index 0000000000..727e284718
--- /dev/null
+++ b/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp
@@ -0,0 +1,109 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_halffull_newtoff_trim_omp.h"
+
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
+#include "npair_omp.h"
+
+#include "omp_compat.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalffullNewtoffTrimOmp::NPairHalffullNewtoffTrimOmp(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   build half list from full list and trim to shorter cutoff
+   pair stored once if i,j are both owned and i < j
+   pair stored by me if j is ghost (also stored by proc owning j)
+   works if full list is a skip list
+------------------------------------------------------------------------- */
+
+void NPairHalffullNewtoffTrimOmp::build(NeighList *list)
+{
+  const int inum_full = list->listfull->inum;
+
+  NPAIR_OMP_INIT;
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
+#endif
+  NPAIR_OMP_SETUP(inum_full);
+
+  int i,j,ii,jj,n,jnum,joriginal;
+  int *neighptr,*jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  int *ilist_full = list->listfull->ilist;
+  int *numneigh_full = list->listfull->numneigh;
+  int **firstneigh_full = list->listfull->firstneigh;
+
+  // each thread has its own page allocator
+  MyPage<int> &ipage = list->ipage[tid];
+  ipage.reset();
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  // loop over atoms in full list
+
+  for (ii = ifrom; ii < ito; ii++) {
+
+    n = 0;
+    neighptr = ipage.vget();
+
+    // loop over parent full list
+
+    i = ilist_full[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    jlist = firstneigh_full[i];
+    jnum = numneigh_full[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq > cutsq_custom) continue;
+
+      if (j > i) neighptr[n++] = joriginal;
+    }
+
+    ilist[ii] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage.vgot(n);
+    if (ipage.status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+  NPAIR_OMP_CLOSE;
+  list->inum = inum_full;
+}
diff --git a/src/OPENMP/npair_halffull_newtoff_trim_omp.h b/src/OPENMP/npair_halffull_newtoff_trim_omp.h
new file mode 100644
index 0000000000..6d701b5cb6
--- /dev/null
+++ b/src/OPENMP/npair_halffull_newtoff_trim_omp.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newtoff/trim/omp,
+           NPairHalffullNewtoffTrimOmp,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP);
+
+NPairStyle(halffull/newtoff/skip/trim/omp,
+           NPairHalffullNewtoffTrimOmp,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_OMP);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_NEWTOFF_TRIM_OMP_H
+#define LMP_NPAIR_HALFFULL_NEWTOFF_TRIM_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalffullNewtoffTrimOmp : public NPair {
+ public:
+  NPairHalffullNewtoffTrimOmp(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/OPENMP/npair_halffull_newton_trim_omp.cpp b/src/OPENMP/npair_halffull_newton_trim_omp.cpp
new file mode 100644
index 0000000000..df0e40bfc6
--- /dev/null
+++ b/src/OPENMP/npair_halffull_newton_trim_omp.cpp
@@ -0,0 +1,118 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_halffull_newton_trim_omp.h"
+
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
+#include "npair_omp.h"
+
+#include "omp_compat.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalffullNewtonTrimOmp::NPairHalffullNewtonTrimOmp(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   build half list from full list and trim to shorter cutoff
+   pair stored once if i,j are both owned and i < j
+   if j is ghost, only store if j coords are "above and to the right" of i
+   works if full list is a skip list
+------------------------------------------------------------------------- */
+
+void NPairHalffullNewtonTrimOmp::build(NeighList *list)
+{
+  const int inum_full = list->listfull->inum;
+
+  NPAIR_OMP_INIT;
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
+#endif
+  NPAIR_OMP_SETUP(inum_full);
+
+  int i,j,ii,jj,n,jnum,joriginal;
+  int *neighptr,*jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  int *ilist_full = list->listfull->ilist;
+  int *numneigh_full = list->listfull->numneigh;
+  int **firstneigh_full = list->listfull->firstneigh;
+
+  // each thread has its own page allocator
+  MyPage<int> &ipage = list->ipage[tid];
+  ipage.reset();
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  // loop over parent full list
+
+  for (ii = ifrom; ii < ito; ii++) {
+
+    n = 0;
+    neighptr = ipage.vget();
+
+    i = ilist_full[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    // loop over full neighbor list
+
+    jlist = firstneigh_full[i];
+    jnum = numneigh_full[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+      if (j < nlocal) {
+        if (i > j) continue;
+      } else {
+        if (x[j][2] < ztmp) continue;
+        if (x[j][2] == ztmp) {
+          if (x[j][1] < ytmp) continue;
+          if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
+        }
+      }
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq > cutsq_custom) continue;
+
+      neighptr[n++] = joriginal;
+    }
+
+    ilist[ii] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage.vgot(n);
+    if (ipage.status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+  NPAIR_OMP_CLOSE;
+  list->inum = inum_full;
+}
diff --git a/src/OPENMP/npair_halffull_newton_trim_omp.h b/src/OPENMP/npair_halffull_newton_trim_omp.h
new file mode 100644
index 0000000000..a774a68c2b
--- /dev/null
+++ b/src/OPENMP/npair_halffull_newton_trim_omp.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newton/trim/omp,
+           NPairHalffullNewtonTrimOmp,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
+           NP_ORTHO | NP_TRI| NP_TRIM | NP_OMP);
+
+NPairStyle(halffull/newton/skip/trim/omp,
+           NPairHalffullNewtonTrimOmp,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_OMP);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_NEWTON_TRIM_OMP_H
+#define LMP_NPAIR_HALFFULL_NEWTON_TRIM_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalffullNewtonTrimOmp : public NPair {
+ public:
+  NPairHalffullNewtonTrimOmp(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/OPENMP/npair_trim_omp.cpp b/src/OPENMP/npair_trim_omp.cpp
new file mode 100644
index 0000000000..4b3b835f8c
--- /dev/null
+++ b/src/OPENMP/npair_trim_omp.cpp
@@ -0,0 +1,108 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_trim_omp.h"
+
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
+#include "npair_omp.h"
+
+#include "omp_compat.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairTrimOmp::NPairTrimOmp(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   trim from copy list to shorter cutoff
+------------------------------------------------------------------------- */
+
+void NPairTrimOmp::build(NeighList *list)
+{
+  const int inum_copy = list->listcopy->inum;
+
+  NPAIR_OMP_INIT;
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
+#endif
+  NPAIR_OMP_SETUP(inum_copy);
+
+  int i,j,ii,jj,n,jnum,joriginal;
+  int *neighptr,*jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  int *ilist_copy = list->listcopy->ilist;
+  int *numneigh_copy = list->listcopy->numneigh;
+  int **firstneigh_copy = list->listcopy->firstneigh;
+
+  // each thread has its own page allocator
+  MyPage<int> &ipage = list->ipage[tid];
+  ipage.reset();
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  // loop over atoms in copy list
+
+  for (ii = ifrom; ii < ito; ii++) {
+
+    n = 0;
+    neighptr = ipage.vget();
+
+    // loop over parent copy list
+
+    i = ilist_copy[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    jlist = firstneigh_copy[i];
+    jnum = numneigh_copy[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+
+      // trim to shorter cutoff
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq > cutsq_custom) continue;
+
+      neighptr[n++] = joriginal;
+    }
+
+    ilist[ii] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage.vgot(n);
+    if (ipage.status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+  NPAIR_OMP_CLOSE;
+  list->inum = inum_copy;
+}
diff --git a/src/OPENMP/npair_trim_omp.h b/src/OPENMP/npair_trim_omp.h
new file mode 100644
index 0000000000..48cd9eb6a0
--- /dev/null
+++ b/src/OPENMP/npair_trim_omp.h
@@ -0,0 +1,39 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(trim/omp,
+           NPairTrimOmp,
+           NP_COPY | NP_TRIM | NP_OMP)
+
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_TRIM_OMP_H
+#define LMP_NPAIR_TRIM_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairTrimOmp : public NPair {
+ public:
+  NPairTrimOmp(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From be1396dab0c37af319829b41f377ef1bc2d24eb6 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 12 Jul 2022 09:58:00 -0600
Subject: [PATCH 580/585] Add trim methods for INTEL

---
 src/INTEL/npair_halffull_newtoff_trim_intel.h |  44 +++
 .../npair_halffull_newton_trim_intel.cpp      | 258 ++++++++++++++++++
 src/INTEL/npair_halffull_newton_trim_intel.h  |  61 +++++
 src/INTEL/npair_trim_intel.cpp                | 138 ++++++++++
 src/INTEL/npair_trim_intel.h                  |  53 ++++
 5 files changed, 554 insertions(+)
 create mode 100644 src/INTEL/npair_halffull_newtoff_trim_intel.h
 create mode 100644 src/INTEL/npair_halffull_newton_trim_intel.cpp
 create mode 100644 src/INTEL/npair_halffull_newton_trim_intel.h
 create mode 100644 src/INTEL/npair_trim_intel.cpp
 create mode 100644 src/INTEL/npair_trim_intel.h

diff --git a/src/INTEL/npair_halffull_newtoff_trim_intel.h b/src/INTEL/npair_halffull_newtoff_trim_intel.h
new file mode 100644
index 0000000000..923a0c8c95
--- /dev/null
+++ b/src/INTEL/npair_halffull_newtoff_trim_intel.h
@@ -0,0 +1,44 @@
+// clang-format off
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+// Only used for hybrid to generate list for non-intel style. Use
+// standard routines.
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newtoff/trim/intel,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_INTEL);
+
+NPairStyle(halffull/newtoff/skip/trim/intel,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_INTEL);
+
+NPairStyle(halffull/newtoff/ghost/trim/intel,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_INTEL);
+
+NPairStyle(halffull/newtoff/skip/ghost/trim/intel,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_TRIM | NP_INTEL);
+// clang-format on
+#endif
diff --git a/src/INTEL/npair_halffull_newton_trim_intel.cpp b/src/INTEL/npair_halffull_newton_trim_intel.cpp
new file mode 100644
index 0000000000..57b988b79b
--- /dev/null
+++ b/src/INTEL/npair_halffull_newton_trim_intel.cpp
@@ -0,0 +1,258 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "npair_halffull_newton_trim_intel.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "modify.h"
+#include "my_page.h"
+#include "neigh_list.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalffullNewtonTrimIntel::NPairHalffullNewtonTrimIntel(LAMMPS *lmp) : NPair(lmp) {
+  _fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
+  if (!_fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
+}
+
+/* ----------------------------------------------------------------------
+   build half list from full list and trim to shorter cutoff
+   pair stored once if i,j are both owned and i < j
+   if j is ghost, only store if j coords are "above and to the right" of i
+   works if full list is a skip list
+------------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void NPairHalffullNewtonTrimIntel::build_t(NeighList *list,
+                                       IntelBuffers<flt_t,acc_t> *buffers)
+{
+  const int inum_full = list->listfull->inum;
+  const int nlocal = atom->nlocal;
+  const int e_nall = nlocal + atom->nghost;
+  const ATOM_T * _noalias const x = buffers->get_x();
+  int * _noalias const ilist = list->ilist;
+  int * _noalias const numneigh = list->numneigh;
+  int ** _noalias const firstneigh = list->firstneigh;
+  const int * _noalias const ilist_full = list->listfull->ilist;
+  const int * _noalias const numneigh_full = list->listfull->numneigh;
+  const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh;  // NOLINT
+  
+  const double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel
+  #endif
+  {
+    int tid, ifrom, ito;
+    IP_PRE_omp_range_id(ifrom, ito, tid, inum_full, comm->nthreads);
+
+    // each thread has its own page allocator
+    MyPage<int> &ipage = list->ipage[tid];
+    ipage.reset();
+
+    // loop over parent full list
+    for (int ii = ifrom; ii < ito; ii++) {
+      int n = 0;
+      int *neighptr = ipage.vget();
+
+      const int i = ilist_full[ii];
+      const flt_t xtmp = x[i].x;
+      const flt_t ytmp = x[i].y;
+      const flt_t ztmp = x[i].z;
+
+      // loop over full neighbor list
+
+      const int * _noalias const jlist = firstneigh_full[i];
+      const int jnum = numneigh_full[i];
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma ivdep
+      #endif
+      for (int jj = 0; jj < jnum; jj++) {
+        const int joriginal = jlist[jj];
+        const int j = joriginal & NEIGHMASK;
+        int addme = 1;
+        if (j < nlocal) {
+          if (i > j) addme = 0;
+        } else {
+          if (x[j].z < ztmp) addme = 0;
+          if (x[j].z == ztmp) {
+            if (x[j].y < ytmp) addme = 0;
+            if (x[j].y == ytmp && x[j].x < xtmp) addme = 0;
+          }
+        }
+
+        // trim to shorter cutoff
+
+        const flt_t delx = xtmp - x[j].x;
+        const flt_t dely = ytmp - x[j].y;
+        const flt_t delz = ztmp - x[j].z;
+        const flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+        if (rsq > cutsq_custom) addme = 0;
+
+        if (addme)
+          neighptr[n++] = joriginal;
+      }
+
+      ilist[ii] = i;
+      firstneigh[i] = neighptr;
+      numneigh[i] = n;
+
+      int pad_end = n;
+      IP_PRE_neighbor_pad(pad_end, 0);
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
+              avg=INTEL_COMPILE_WIDTH/2
+      #endif
+      for ( ; n < pad_end; n++)
+        neighptr[n] = e_nall;
+
+      ipage.vgot(n);
+      if (ipage.status())
+        error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    }
+  }
+  list->inum = inum_full;
+}
+
+/* ----------------------------------------------------------------------
+   build half list from full 3-body list and trim to shorter cutoff
+   half list is already stored as first part of 3-body list
+------------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void NPairHalffullNewtonTrimIntel::build_t3(NeighList *list, int *numhalf,
+                                            IntelBuffers<flt_t,acc_t> *buffers)
+{
+  const int inum_full = list->listfull->inum;
+  const int e_nall = atom->nlocal + atom->nghost;
+  const ATOM_T * _noalias const x = buffers->get_x();
+  int * _noalias const ilist = list->ilist;
+  int * _noalias const numneigh = list->numneigh;
+  int ** _noalias const firstneigh = list->firstneigh;
+  const int * _noalias const ilist_full = list->listfull->ilist;
+  const int * _noalias const numneigh_full = numhalf;
+  const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh;  // NOLINT
+
+  const double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  int packthreads = 1;
+  if (comm->nthreads > INTEL_HTHREADS) packthreads = comm->nthreads;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel if (packthreads > 1)
+  #endif
+  {
+    int tid, ifrom, ito;
+    IP_PRE_omp_range_id(ifrom, ito, tid, inum_full, packthreads);
+
+    // each thread has its own page allocator
+    MyPage<int> &ipage = list->ipage[tid];
+    ipage.reset();
+
+    // loop over parent full list
+    for (int ii = ifrom; ii < ito; ii++) {
+      int n = 0;
+      int *neighptr = ipage.vget();
+
+      const int i = ilist_full[ii];
+      const flt_t xtmp = x[i].x;
+      const flt_t ytmp = x[i].y;
+      const flt_t ztmp = x[i].z;
+
+      // loop over full neighbor list
+
+      const int * _noalias const jlist = firstneigh_full[i];
+      const int jnum = numneigh_full[ii];
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma ivdep
+      #endif
+      for (int jj = 0; jj < jnum; jj++) {
+        const int joriginal = jlist[jj];
+        const int j = joriginal & NEIGHMASK;
+        int addme = 1;
+
+        // trim to shorter cutoff
+
+        const flt_t delx = xtmp - x[j].x;
+        const flt_t dely = ytmp - x[j].y;
+        const flt_t delz = ztmp - x[j].z;
+        const flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+        if (rsq > cutsq_custom) addme = 0;
+
+        if (addme)
+          neighptr[n++] = joriginal;
+      }
+
+      ilist[ii] = i;
+      firstneigh[i] = neighptr;
+      numneigh[i] = n;
+
+      int pad_end = n;
+      IP_PRE_neighbor_pad(pad_end, 0);
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
+              avg=INTEL_COMPILE_WIDTH/2
+      #endif
+      for ( ; n < pad_end; n++)
+        neighptr[n] = e_nall;
+
+      ipage.vgot(n);
+      if (ipage.status())
+        error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    }
+  }
+  list->inum = inum_full;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void NPairHalffullNewtonTrimIntel::build(NeighList *list)
+{
+  if (_fix->three_body_neighbor() == 0) {
+    if (_fix->precision() == FixIntel::PREC_MODE_MIXED)
+      build_t(list, _fix->get_mixed_buffers());
+    else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+      build_t(list, _fix->get_double_buffers());
+    else
+      build_t(list, _fix->get_single_buffers());
+  } else {
+    int *nhalf, *cnum;
+    if (_fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      _fix->get_mixed_buffers()->get_list_data3(list->listfull, nhalf, cnum);
+      build_t3<float>(list, nhalf, _fix->get_mixed_buffers());
+    } else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      _fix->get_double_buffers()->get_list_data3(list->listfull, nhalf, cnum);
+      build_t3<double>(list, nhalf, _fix->get_double_buffers());
+    } else {
+      _fix->get_single_buffers()->get_list_data3(list->listfull, nhalf, cnum);
+      build_t3<float>(list, nhalf, _fix->get_single_buffers());
+    }
+  }
+}
diff --git a/src/INTEL/npair_halffull_newton_trim_intel.h b/src/INTEL/npair_halffull_newton_trim_intel.h
new file mode 100644
index 0000000000..096cf3bd66
--- /dev/null
+++ b/src/INTEL/npair_halffull_newton_trim_intel.h
@@ -0,0 +1,61 @@
+// clang-format off
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newton/trim/intel,
+           NPairHalffullNewtonTrimIntel,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI| NP_TRIM | NP_INTEL);
+
+NPairStyle(halffull/newton/skip/trim/intel,
+           NPairHalffullNewtonTrimIntel,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_INTEL);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_NEWTON_TRIM_INTEL_H
+#define LMP_NPAIR_HALFFULL_NEWTON_TRIM_INTEL_H
+
+#include "fix_intel.h"
+#include "npair.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+namespace LAMMPS_NS {
+
+class NPairHalffullNewtonTrimIntel : public NPair {
+ public:
+  NPairHalffullNewtonTrimIntel(class LAMMPS *);
+  void build(class NeighList *) override;
+
+ protected:
+  FixIntel *_fix;
+
+  template <class flt_t, class acc_t> void build_t(NeighList *, IntelBuffers<flt_t, acc_t> *);
+
+  template <class flt_t, class acc_t> void build_t3(NeighList *, int *, IntelBuffers<flt_t, acc_t> *);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/INTEL/npair_trim_intel.cpp b/src/INTEL/npair_trim_intel.cpp
new file mode 100644
index 0000000000..cf015bcc69
--- /dev/null
+++ b/src/INTEL/npair_trim_intel.cpp
@@ -0,0 +1,138 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "npair_trim_intel.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "modify.h"
+#include "my_page.h"
+#include "neigh_list.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairTrimIntel::NPairTrimIntel(LAMMPS *lmp) : NPair(lmp) {
+  _fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
+  if (!_fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
+}
+
+/* ----------------------------------------------------------------------
+   trim from copy list to shorter cutoff
+------------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void NPairTrimIntel::build_t(NeighList *list,
+                                       IntelBuffers<flt_t,acc_t> *buffers)
+{
+  const int inum_copy = list->listcopy->inum;
+  const int nlocal = atom->nlocal;
+  const int e_nall = nlocal + atom->nghost;
+  const ATOM_T * _noalias const x = buffers->get_x();
+  int * _noalias const ilist = list->ilist;
+  int * _noalias const numneigh = list->numneigh;
+  int ** _noalias const firstneigh = list->firstneigh;
+  const int * _noalias const ilist_copy = list->listcopy->ilist;
+  const int * _noalias const numneigh_copy = list->listcopy->numneigh;
+  const int ** _noalias const firstneigh_copy = (const int ** const)list->listcopy->firstneigh;  // NOLINT
+  
+  const double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel
+  #endif
+  {
+    int tid, ifrom, ito;
+    IP_PRE_omp_range_id(ifrom, ito, tid, inum_copy, comm->nthreads);
+
+    // each thread has its own page allocator
+    MyPage<int> &ipage = list->ipage[tid];
+    ipage.reset();
+
+    // loop over parent copy list
+    for (int ii = ifrom; ii < ito; ii++) {
+      int n = 0;
+      int *neighptr = ipage.vget();
+
+      const int i = ilist_copy[ii];
+      const flt_t xtmp = x[i].x;
+      const flt_t ytmp = x[i].y;
+      const flt_t ztmp = x[i].z;
+
+      // loop over copy neighbor list
+
+      const int * _noalias const jlist = firstneigh_copy[i];
+      const int jnum = numneigh_copy[i];
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma ivdep
+      #endif
+      for (int jj = 0; jj < jnum; jj++) {
+        const int joriginal = jlist[jj];
+        const int j = joriginal & NEIGHMASK;
+        int addme = 1;
+
+        // trim to shorter cutoff
+
+        const flt_t delx = xtmp - x[j].x;
+        const flt_t dely = ytmp - x[j].y;
+        const flt_t delz = ztmp - x[j].z;
+        const flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+        if (rsq > cutsq_custom) addme = 0;
+
+        if (addme)
+          neighptr[n++] = joriginal;
+      }
+
+      ilist[ii] = i;
+      firstneigh[i] = neighptr;
+      numneigh[i] = n;
+
+      int pad_end = n;
+      IP_PRE_neighbor_pad(pad_end, 0);
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
+              avg=INTEL_COMPILE_WIDTH/2
+      #endif
+      for ( ; n < pad_end; n++)
+        neighptr[n] = e_nall;
+
+      ipage.vgot(n);
+      if (ipage.status())
+        error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    }
+  }
+  list->inum = inum_copy;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void NPairTrimIntel::build(NeighList *list)
+{
+  if (_fix->precision() == FixIntel::PREC_MODE_MIXED)
+    build_t(list, _fix->get_mixed_buffers());
+  else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    build_t(list, _fix->get_double_buffers());
+  else
+    build_t(list, _fix->get_single_buffers());
+}
diff --git a/src/INTEL/npair_trim_intel.h b/src/INTEL/npair_trim_intel.h
new file mode 100644
index 0000000000..6a68c19b26
--- /dev/null
+++ b/src/INTEL/npair_trim_intel.h
@@ -0,0 +1,53 @@
+// clang-format off
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(trim/intel,
+           NPairTrimIntel,
+           NP_COPY | NP_TRIM | NP_INTEL);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_TRIM_INTEL_H
+#define LMP_NPAIR_TRIM_INTEL_H
+
+#include "fix_intel.h"
+#include "npair.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+namespace LAMMPS_NS {
+
+class NPairTrimIntel : public NPair {
+ public:
+  NPairTrimIntel(class LAMMPS *);
+  void build(class NeighList *) override;
+
+ protected:
+  FixIntel *_fix;
+
+  template <class flt_t, class acc_t> void build_t(NeighList *, IntelBuffers<flt_t, acc_t> *);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From d63e4509981ab3dc5c90a2ebb111df3fee64c0fa Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 12 Jul 2022 10:44:54 -0600
Subject: [PATCH 581/585] Whitespace

---
 src/INTEL/npair_halffull_newton_trim_intel.cpp | 2 +-
 src/INTEL/npair_trim_intel.cpp                 | 2 +-
 src/OPENMP/npair_halffull_newtoff_trim_omp.cpp | 2 ++
 src/OPENMP/npair_halffull_newton_trim_omp.cpp  | 2 ++
 4 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/src/INTEL/npair_halffull_newton_trim_intel.cpp b/src/INTEL/npair_halffull_newton_trim_intel.cpp
index 57b988b79b..c5ba90cc8c 100644
--- a/src/INTEL/npair_halffull_newton_trim_intel.cpp
+++ b/src/INTEL/npair_halffull_newton_trim_intel.cpp
@@ -55,7 +55,7 @@ void NPairHalffullNewtonTrimIntel::build_t(NeighList *list,
   const int * _noalias const ilist_full = list->listfull->ilist;
   const int * _noalias const numneigh_full = list->listfull->numneigh;
   const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh;  // NOLINT
-  
+
   const double cutsq_custom = cutoff_custom * cutoff_custom;
 
   #if defined(_OPENMP)
diff --git a/src/INTEL/npair_trim_intel.cpp b/src/INTEL/npair_trim_intel.cpp
index cf015bcc69..ad4db00af8 100644
--- a/src/INTEL/npair_trim_intel.cpp
+++ b/src/INTEL/npair_trim_intel.cpp
@@ -52,7 +52,7 @@ void NPairTrimIntel::build_t(NeighList *list,
   const int * _noalias const ilist_copy = list->listcopy->ilist;
   const int * _noalias const numneigh_copy = list->listcopy->numneigh;
   const int ** _noalias const firstneigh_copy = (const int ** const)list->listcopy->firstneigh;  // NOLINT
-  
+
   const double cutsq_custom = cutoff_custom * cutoff_custom;
 
   #if defined(_OPENMP)
diff --git a/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp b/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp
index 727e284718..20d497d53e 100644
--- a/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp
+++ b/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp
@@ -87,6 +87,8 @@ void NPairHalffullNewtoffTrimOmp::build(NeighList *list)
       joriginal = jlist[jj];
       j = joriginal & NEIGHMASK;
 
+      // trim to shorter cutoff
+
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];
       delz = ztmp - x[j][2];
diff --git a/src/OPENMP/npair_halffull_newton_trim_omp.cpp b/src/OPENMP/npair_halffull_newton_trim_omp.cpp
index df0e40bfc6..cefca47a5e 100644
--- a/src/OPENMP/npair_halffull_newton_trim_omp.cpp
+++ b/src/OPENMP/npair_halffull_newton_trim_omp.cpp
@@ -96,6 +96,8 @@ void NPairHalffullNewtonTrimOmp::build(NeighList *list)
         }
       }
 
+      // trim to shorter cutoff
+
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];
       delz = ztmp - x[j][2];

From 5986c607d01d2ba7e584dd85a40c3ee0a75c0d66 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 12 Jul 2022 13:37:19 -0600
Subject: [PATCH 582/585] Add logic to only select intel/omp trim

---
 src/INTEL/npair_halffull_newton_trim_intel.cpp | 4 ++--
 src/INTEL/npair_trim_intel.cpp                 | 2 +-
 src/neighbor.cpp                               | 8 ++++++--
 3 files changed, 9 insertions(+), 5 deletions(-)

diff --git a/src/INTEL/npair_halffull_newton_trim_intel.cpp b/src/INTEL/npair_halffull_newton_trim_intel.cpp
index c5ba90cc8c..e0c01086da 100644
--- a/src/INTEL/npair_halffull_newton_trim_intel.cpp
+++ b/src/INTEL/npair_halffull_newton_trim_intel.cpp
@@ -56,7 +56,7 @@ void NPairHalffullNewtonTrimIntel::build_t(NeighList *list,
   const int * _noalias const numneigh_full = list->listfull->numneigh;
   const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh;  // NOLINT
 
-  const double cutsq_custom = cutoff_custom * cutoff_custom;
+  const flt_t cutsq_custom = cutoff_custom * cutoff_custom;
 
   #if defined(_OPENMP)
   #pragma omp parallel
@@ -156,7 +156,7 @@ void NPairHalffullNewtonTrimIntel::build_t3(NeighList *list, int *numhalf,
   const int * _noalias const numneigh_full = numhalf;
   const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh;  // NOLINT
 
-  const double cutsq_custom = cutoff_custom * cutoff_custom;
+  const flt_t cutsq_custom = cutoff_custom * cutoff_custom;
 
   int packthreads = 1;
   if (comm->nthreads > INTEL_HTHREADS) packthreads = comm->nthreads;
diff --git a/src/INTEL/npair_trim_intel.cpp b/src/INTEL/npair_trim_intel.cpp
index ad4db00af8..61c20db547 100644
--- a/src/INTEL/npair_trim_intel.cpp
+++ b/src/INTEL/npair_trim_intel.cpp
@@ -53,7 +53,7 @@ void NPairTrimIntel::build_t(NeighList *list,
   const int * _noalias const numneigh_copy = list->listcopy->numneigh;
   const int ** _noalias const firstneigh_copy = (const int ** const)list->listcopy->firstneigh;  // NOLINT
 
-  const double cutsq_custom = cutoff_custom * cutoff_custom;
+  const flt_t cutsq_custom = cutoff_custom * cutoff_custom;
 
   #if defined(_OPENMP)
   #pragma omp parallel
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index deafc94a19..fe1d0e4e0a 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -2063,12 +2063,16 @@ int Neighbor::choose_pair(NeighRequest *rq)
     //       pairnames[i],pairmasks[i]);
 
     // if copy request, no further checks needed, just return or continue
-    // Trim and Kokkos device/host flags must also match in order to copy
+    // trim and Kokkos device/host flags must also match in order to copy
+    // intel and omp flags must match to trim
 
     if (rq->copy) {
       if (!(mask & NP_COPY)) continue;
-      if (rq->trim)
+      if (rq->trim) {
         if (!rq->trim != !(mask & NP_TRIM)) continue;
+        if (!rq->omp != !(mask & NP_OMP)) continue;
+        if (!rq->intel != !(mask & NP_INTEL)) continue;
+      }
       if (rq->kokkos_device || rq->kokkos_host) {
         if (!rq->kokkos_device != !(mask & NP_KOKKOS_DEVICE)) continue;
         if (!rq->kokkos_host != !(mask & NP_KOKKOS_HOST)) continue;

From ad2f7bcc44e52abbeee9c9e88a989a5af78ac488 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 12 Jul 2022 13:49:03 -0600
Subject: [PATCH 583/585] Add missing dependency

---
 src/Depend.sh | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/Depend.sh b/src/Depend.sh
index 98f3e5de4f..0d49512c3e 100755
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -121,6 +121,7 @@ fi
 if (test $1 = "MANYBODY") then
   depend ATC
   depend GPU
+  depend INTEL
   depend KOKKOS
   depend OPT
   depend QEQ

From 5087ae19c8ee598d06c3216b7ae960ab9931e0d3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Jul 2022 03:11:40 -0400
Subject: [PATCH 584/585] cross-reference neighbor multi and point out
 differences and benefits

---
 doc/src/neighbor.rst                        | 50 ++++++++++++---------
 doc/src/pair_modify.rst                     | 43 +++++++++---------
 doc/utils/sphinx-config/false_positives.txt |  1 +
 3 files changed, 52 insertions(+), 42 deletions(-)

diff --git a/doc/src/neighbor.rst b/doc/src/neighbor.rst
index 0cfedfc090..663170ef47 100644
--- a/doc/src/neighbor.rst
+++ b/doc/src/neighbor.rst
@@ -49,29 +49,27 @@ sometimes be faster.  Either style should give the same answers.
 
 The *multi* style is a modified binning algorithm that is useful for
 systems with a wide range of cutoff distances, e.g. due to different
-size particles. For granular pair styles, cutoffs are set to the
-sum of the maximum atomic radii for each atom type.
-For the *bin* style, the bin size is set to 1/2 of
-the largest cutoff distance between any pair of atom types and a
-single set of bins is defined to search over for all atom types.  This
-can be inefficient if one pair of types has a very long cutoff, but
-other type pairs have a much shorter cutoff. The *multi* style uses
-different sized bins for collections of different sized particles, where
-"size" may mean the physical size of the particle or its cutoff
-distance for interacting with other particles. Different
+size particles. For granular pair styles, cutoffs are set to the sum of
+the maximum atomic radii for each atom type.  For the *bin* style, the
+bin size is set to 1/2 of the largest cutoff distance between any pair
+of atom types and a single set of bins is defined to search over for all
+atom types.  This can be inefficient if one pair of types has a very
+long cutoff, but other type pairs have a much shorter cutoff. The
+*multi* style uses different sized bins for collections of different
+sized particles, where "size" may mean the physical size of the particle
+or its cutoff distance for interacting with other particles. Different
 sets of bins are then used to construct the neighbor lists as as further
 described by Shire, Hanley, and Stratford :ref:`(Shire) <bytype-Shire>`.
-This imposes some extra setup overhead, but the searches themselves
-may be much faster. By default, each atom type defines a separate
-collection of particles. For systems where two or more atom types
-have the same size (either physical size or cutoff distance), the
-definition of collections can be customized, which can result in less
-overhead and faster performance. See the :doc:`neigh_modify <neigh_modify>`
-command for how to define custom collections. Whether the collection
-definition is customized or not, also see the
-:doc:`comm_modify mode multi <comm_modify>` command for communication
-options that further improve performance in a manner consistent with
-neighbor style multi.
+This imposes some extra setup overhead, but the searches themselves may
+be much faster. By default, each atom type defines a separate collection
+of particles. For systems where two or more atom types have the same
+size (either physical size or cutoff distance), the definition of
+collections can be customized, which can result in less overhead and
+faster performance. See the :doc:`neigh_modify <neigh_modify>` command
+for how to define custom collections. Whether the collection definition
+is customized or not, also see the :doc:`comm_modify mode multi
+<comm_modify>` command for communication options that further improve
+performance in a manner consistent with neighbor style multi.
 
 An alternate style, *multi/old*, sets the bin size to 1/2 of the shortest
 cutoff distance and multiple sets of bins are defined to search over for
@@ -80,6 +78,16 @@ algorithm in LAMMPS but was found to be significantly slower than the new
 approach. For now we are keeping the old option in case there are use cases
 where multi/old outperforms the new multi style.
 
+.. note::
+
+   If there are multiple sub-styles in a :doc:`hybrid/overlay pair style
+   <pair_hybrid>` that cover the same atom types, but have significantly
+   different cutoffs, the *multi* style does not apply.  Instead, the
+   :doc:`pair_modify neigh/trim <pair_modify>` setting applies (which is
+   *yes* by default).  Please check the neighbor list summary printed at
+   the beginning of a calculation to verify that the desired set of
+   neighbor list builds is performed.
+
 
 The :doc:`neigh_modify <neigh_modify>` command has additional options
 that control how often neighbor lists are built and which pairs are
diff --git a/doc/src/pair_modify.rst b/doc/src/pair_modify.rst
index 70e0e6c870..6d4171fbc9 100644
--- a/doc/src/pair_modify.rst
+++ b/doc/src/pair_modify.rst
@@ -284,29 +284,30 @@ the *pair* keyword.  Use *no* to disable, or *yes* to enable.
    The "pair_modify pair compute/tally" command must be issued
    **before** the corresponding compute style is defined.
 
-The *neigh/trim* keyword controls whether an explicit cutoff is set
-for each neighbor list requested by the individual pair sub-styles
-when using :doc:`pair hybrid\*/overlay <pair_hybrid_overlay>`.  When
-this keyword is set to *no*, then the cutoff of each pair sub-style
-neighbor list will be set equal to the largest cutoff, even if a
-shorter cutoff is specified for a particular sub-style. If possible
-the neighbor list will be copied directly from another list. When this
-keyword is set to *yes* then the cutoff of the neighbor list will be
-explicitly set to the value requested by the pair sub-style, and if
-possible the list will be created by trimming from another list with a
-longer cutoff, otherwise a new neighbor list will be created with the
-specified cutoff.  The *yes* option can be faster when there are
-multiple pair styles with different cutoffs since the number of
-pair-wise distance checks between neighbors is reduced (but the time
-required to build the neighbor lists is increased). The *no* option
-could be faster when two or more neighbor lists have similar (but not
-exactly the same) cutoffs.
+The *neigh/trim* keyword controls whether an explicit cutoff is set for
+each neighbor list request issued by individual pair sub-styles when
+using :doc:`pair hybrid/overlay <pair_hybrid>`.  When this keyword is
+set to *no*, then the cutoff of each pair sub-style neighbor list will
+be set equal to the largest cutoff, even if a shorter cutoff is
+specified for a particular sub-style.  If possible the neighbor list
+will be copied directly from another list.  When this keyword is set to
+*yes* then the cutoff of the neighbor list will be explicitly set to the
+value requested by the pair sub-style, and if possible the list will be
+created by trimming neighbors from another list with a longer cutoff,
+otherwise a new neighbor list will be created with the specified cutoff.
+The *yes* option can be faster when there are multiple pair styles with
+different cutoffs since the number of pair-wise distance checks between
+neighbors is reduced (but the time required to build the neighbor lists
+is increased). The *no* option could be faster when two or more neighbor
+lists have similar (but not exactly the same) cutoffs.
 
 .. note::
 
-   The "pair_modify neigh/trim" command only applies when there are
-   multiple pair sub-styles with different cutoffs, i.e. when using
-   pair hybrid/overlay
+   The "pair_modify neigh/trim" command *only* applies when there are
+   multiple pair sub-styles for the same atoms with different cutoffs,
+   i.e. when using pair style hybrid/overlay.  If you have different
+   cutoffs for different pairs for atoms type, the :doc:`neighbor style
+   multi <neighbor>` should be used to create optimized neighbor lists.
 
 ----------
 
@@ -323,7 +324,7 @@ Related commands
 
 :doc:`pair_style <pair_style>`, :doc:`pair_style hybrid <pair_hybrid>`,
 :doc:`pair_coeff <pair_coeff>`, :doc:`thermo_style <thermo_style>`,
-:doc:`compute \*/tally <compute_tally>`
+:doc:`compute \*/tally <compute_tally>`, :doc:`neighbor multi <neighbor>`
 
 Default
 """""""
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 77a1da6643..e5edbc61ea 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -3191,6 +3191,7 @@ Souza
 sp
 spacings
 Spearot
+specieslist
 specular
 spellcheck
 Spellmeyer

From f78bdf80e69d3e863c319f8d04ccbb64aeb8ec18 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Jul 2022 03:19:25 -0400
Subject: [PATCH 585/585] whitespace

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

diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 3723050326..3d9d7809cc 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -388,7 +388,7 @@ void PairAmoeba::induce()
     // NOTE: could make this an error
 
     if (iter >= maxiter || eps > epsold)
-      if (comm->me == 0) 
+      if (comm->me == 0)
         error->warning(FLERR,"AMOEBA induced dipoles did not converge");
   }